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 3c96_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIDILIAGAG IGGLSCALAL HQAGIGKVTL LESSSEIRPL GVGINIQPAA DATA SEQUENCE VEALAELGLG PALAATAIPT HELRYIDQSG ATVWSEPRGV EAGNAYPQYS DATA SEQUENCE IHRGELQMIL LAAVRERLGQ QAVRTGLGVE RIEERDGRVL IGARDGHGKP DATA SEQUENCE QALGADVLVG ADGIHSAVRA HLHPDQRPLS HGGITMWRGV TEFDRFLDGK DATA SEQUENCE TMIVANDEHW SRLVAYPISA RHAAEGKSLV NWVCMVPSAA VGQLDNEADW DATA SEQUENCE NRDGRLEDVL PFFADWDLGW FDIRDLLTRN QLILQYPMVD RDPLPHWGRG DATA SEQUENCE RITLLGDAAH LMYPMGANGA SQAILDGIEL AAALARNADV AAALREYEEA DATA SEQUENCE RRPTANKIIL ANREREKEEW AAASRPXXXX XXXXXXXXXX XXXXXERPRL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.298 177.300 -0.003 0.000 1.155 4 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 4 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 5 I N -1.323 119.245 120.570 -0.003 0.000 2.754 5 I HA 0.330 4.838 4.170 0.564 0.000 0.285 5 I C -0.448 175.668 176.117 -0.001 0.000 1.166 5 I CA 0.039 61.339 61.300 -0.001 0.000 1.417 5 I CB 0.477 38.477 38.000 -0.000 0.000 1.382 5 I HN 0.073 nan 8.210 nan 0.000 0.588 6 D N 6.865 127.265 120.400 -0.000 0.000 2.280 6 D HA 0.486 5.464 4.640 0.564 0.000 0.243 6 D C -0.221 176.078 176.300 -0.002 0.000 1.129 6 D CA 0.162 54.162 54.000 -0.001 0.000 0.848 6 D CB 1.925 42.724 40.800 -0.001 0.000 1.107 6 D HN 0.434 nan 8.370 nan 0.000 0.471 7 I N 2.515 123.083 120.570 -0.003 0.000 2.406 7 I HA 0.230 4.738 4.170 0.564 0.000 0.290 7 I C -0.597 175.515 176.117 -0.009 0.000 0.999 7 I CA -0.975 60.321 61.300 -0.007 0.000 1.124 7 I CB 1.846 39.840 38.000 -0.011 0.000 1.289 7 I HN 0.033 nan 8.210 nan 0.000 0.441 8 L N 8.208 129.424 121.223 -0.012 0.000 2.322 8 L HA 0.617 5.295 4.340 0.564 0.000 0.281 8 L C -0.842 176.017 176.870 -0.019 0.000 1.014 8 L CA -0.177 54.654 54.840 -0.015 0.000 0.815 8 L CB 1.394 43.444 42.059 -0.015 0.000 1.247 8 L HN 0.394 nan 8.230 nan 0.000 0.421 9 I N 4.895 125.452 120.570 -0.022 0.000 2.362 9 I HA 0.542 5.050 4.170 0.564 0.000 0.289 9 I C -0.003 176.098 176.117 -0.027 0.000 0.994 9 I CA -0.714 60.569 61.300 -0.027 0.000 1.158 9 I CB 1.844 39.825 38.000 -0.032 0.000 1.315 9 I HN 0.756 nan 8.210 nan 0.000 0.451 10 A N 5.274 128.078 122.820 -0.027 0.000 2.302 10 A HA 0.752 5.410 4.320 0.564 0.000 0.295 10 A C 0.466 178.034 177.584 -0.027 0.000 1.235 10 A CA 0.045 52.068 52.037 -0.024 0.000 0.876 10 A CB 0.026 19.013 19.000 -0.022 0.000 1.133 10 A HN 1.105 nan 8.150 nan 0.000 0.533 11 G N 0.648 109.433 108.800 -0.025 0.000 3.233 11 G HA2 0.421 4.719 3.960 0.564 0.000 0.686 11 G HA3 0.421 4.719 3.960 0.564 0.000 0.686 11 G C -0.092 174.787 174.900 -0.035 0.000 1.153 11 G CA -0.298 44.785 45.100 -0.028 0.000 0.853 11 G HN 2.069 nan 8.290 nan 0.000 0.582 12 A N 1.668 124.467 122.820 -0.035 0.000 2.965 12 A HA 0.798 5.456 4.320 0.564 0.000 0.304 12 A C 1.313 178.868 177.584 -0.048 0.000 1.214 12 A CA 1.087 53.100 52.037 -0.039 0.000 0.977 12 A CB -0.177 18.802 19.000 -0.034 0.000 1.127 12 A HN 2.089 nan 8.150 nan 0.000 0.572 13 G N -0.307 108.458 108.800 -0.058 0.000 2.531 13 G HA2 0.410 4.708 3.960 0.564 0.000 0.253 13 G HA3 0.410 4.708 3.960 0.564 0.000 0.253 13 G C 1.026 175.877 174.900 -0.080 0.000 1.439 13 G CA -0.356 44.697 45.100 -0.079 0.000 1.056 13 G HN 0.044 nan 8.290 nan 0.000 0.555 14 I N 0.972 121.482 120.570 -0.101 0.000 2.163 14 I HA -0.126 4.382 4.170 0.564 0.000 0.243 14 I C 2.948 179.027 176.117 -0.064 0.000 1.085 14 I CA 1.826 63.075 61.300 -0.085 0.000 1.347 14 I CB -1.715 36.223 38.000 -0.103 0.000 1.044 14 I HN 0.533 nan 8.210 nan 0.000 0.408 15 G N 0.559 109.318 108.800 -0.068 0.000 2.404 15 G HA2 -0.136 4.163 3.960 0.564 0.000 0.215 15 G HA3 -0.136 4.163 3.960 0.564 0.000 0.215 15 G C 1.765 176.635 174.900 -0.049 0.000 1.174 15 G CA 0.817 45.886 45.100 -0.052 0.000 0.780 15 G HN 0.471 nan 8.290 nan 0.000 0.537 16 G N 0.898 109.665 108.800 -0.055 0.000 2.421 16 G HA2 -0.153 4.145 3.960 0.564 0.000 0.216 16 G HA3 -0.153 4.145 3.960 0.564 0.000 0.216 16 G C 1.830 176.705 174.900 -0.042 0.000 1.171 16 G CA 0.806 45.877 45.100 -0.048 0.000 0.775 16 G HN 0.408 nan 8.290 nan 0.000 0.543 17 L N 0.417 121.613 121.223 -0.044 0.000 2.056 17 L HA -0.051 4.628 4.340 0.564 0.000 0.207 17 L C 3.091 179.940 176.870 -0.036 0.000 1.078 17 L CA 1.274 56.090 54.840 -0.041 0.000 0.749 17 L CB -0.432 41.600 42.059 -0.044 0.000 0.901 17 L HN 0.334 nan 8.230 nan 0.000 0.433 18 S N -1.020 114.659 115.700 -0.034 0.000 2.382 18 S HA -0.239 4.569 4.470 0.564 0.000 0.228 18 S C 2.223 176.810 174.600 -0.021 0.000 1.027 18 S CA 1.418 59.603 58.200 -0.025 0.000 0.991 18 S CB -0.407 62.781 63.200 -0.021 0.000 0.823 18 S HN 0.583 nan 8.310 nan 0.000 0.469 19 C N 1.443 120.727 119.300 -0.028 0.000 2.446 19 C HA 0.164 4.962 4.460 0.564 0.000 0.277 19 C C 2.928 177.903 174.990 -0.025 0.000 1.275 19 C CA 0.983 59.980 59.018 -0.034 0.000 1.727 19 C CB -1.712 25.997 27.740 -0.052 0.000 2.010 19 C HN 0.662 nan 8.230 nan 0.000 0.486 20 A N 0.354 123.161 122.820 -0.022 0.000 1.933 20 A HA -0.049 4.609 4.320 0.564 0.000 0.218 20 A C 2.207 179.802 177.584 0.017 0.000 1.175 20 A CA 1.776 53.809 52.037 -0.007 0.000 0.628 20 A CB -0.673 18.316 19.000 -0.020 0.000 0.814 20 A HN 0.679 nan 8.150 nan 0.000 0.444 21 L N -0.981 120.243 121.223 0.002 0.000 2.093 21 L HA -0.166 4.512 4.340 0.564 0.000 0.208 21 L C 3.086 179.986 176.870 0.050 0.000 1.085 21 L CA 0.993 55.844 54.840 0.018 0.000 0.755 21 L CB -0.552 41.502 42.059 -0.009 0.000 0.904 21 L HN 0.444 nan 8.230 nan 0.000 0.435 22 A N 0.133 122.966 122.820 0.022 0.000 1.930 22 A HA -0.135 4.523 4.320 0.564 0.000 0.217 22 A C 2.238 179.834 177.584 0.019 0.000 1.175 22 A CA 1.266 53.312 52.037 0.016 0.000 0.627 22 A CB -0.582 18.416 19.000 -0.003 0.000 0.815 22 A HN 0.346 nan 8.150 nan 0.000 0.443 23 L N -1.534 119.700 121.223 0.018 0.000 2.093 23 L HA -0.175 4.503 4.340 0.564 0.000 0.208 23 L C 2.711 179.601 176.870 0.032 0.000 1.085 23 L CA 1.497 56.344 54.840 0.011 0.000 0.755 23 L CB -0.656 41.405 42.059 0.003 0.000 0.904 23 L HN 0.586 nan 8.230 nan 0.000 0.435 24 H N 0.261 119.318 119.070 -0.021 0.000 2.357 24 H HA -0.205 4.689 4.556 0.563 0.000 0.301 24 H C 2.210 177.531 175.328 -0.012 0.000 1.082 24 H CA 1.917 57.956 56.048 -0.016 0.000 1.342 24 H CB 0.242 29.995 29.762 -0.015 0.000 1.389 24 H HN 0.411 nan 8.280 nan 0.000 0.511 25 Q N 0.307 120.154 119.800 0.078 0.000 2.135 25 Q HA -0.101 4.577 4.340 0.564 0.000 0.204 25 Q C 2.052 178.033 176.000 -0.032 0.000 0.981 25 Q CA 1.451 57.271 55.803 0.029 0.000 0.856 25 Q CB -0.101 28.662 28.738 0.042 0.000 0.902 25 Q HN 0.484 nan 8.270 nan 0.000 0.425 26 A N -0.309 122.492 122.820 -0.032 0.000 2.238 26 A HA 0.246 4.904 4.320 0.564 0.000 0.208 26 A C 1.375 178.921 177.584 -0.064 0.000 1.177 26 A CA 0.783 52.798 52.037 -0.037 0.000 0.804 26 A CB -0.500 18.487 19.000 -0.022 0.000 0.823 26 A HN 0.636 nan 8.150 nan 0.000 0.482 27 G N -0.478 108.252 108.800 -0.118 0.000 2.221 27 G HA2 -0.196 4.102 3.960 0.564 0.000 0.265 27 G HA3 -0.196 4.102 3.960 0.564 0.000 0.265 27 G C -0.087 174.758 174.900 -0.092 0.000 1.041 27 G CA 0.322 45.334 45.100 -0.146 0.000 0.807 27 G HN 0.348 nan 8.290 nan 0.000 0.502 28 I N 1.203 121.732 120.570 -0.068 0.000 2.321 28 I HA 0.517 5.025 4.170 0.564 0.000 0.291 28 I C 1.420 177.522 176.117 -0.025 0.000 0.998 28 I CA 0.660 61.937 61.300 -0.038 0.000 1.227 28 I CB 0.213 38.197 38.000 -0.027 0.000 1.368 28 I HN 0.829 nan 8.210 nan 0.000 0.466 29 G N 6.457 115.245 108.800 -0.020 0.000 2.774 29 G HA2 -0.296 4.002 3.960 0.564 0.000 0.279 29 G HA3 -0.296 4.002 3.960 0.564 0.000 0.279 29 G C -0.080 174.822 174.900 0.003 0.000 1.372 29 G CA -0.216 44.878 45.100 -0.009 0.000 0.913 29 G HN 0.845 nan 8.290 nan 0.000 0.562 30 K N -0.706 119.699 120.400 0.007 0.000 2.263 30 K HA 0.586 5.244 4.320 0.564 0.000 0.272 30 K C -0.250 176.359 176.600 0.014 0.000 1.033 30 K CA -0.894 55.403 56.287 0.017 0.000 0.884 30 K CB 1.253 33.759 32.500 0.011 0.000 1.107 30 K HN 0.498 nan 8.250 nan 0.000 0.460 31 V N 3.818 123.746 119.914 0.023 0.000 2.427 31 V HA 0.388 4.846 4.120 0.564 0.000 0.286 31 V C -0.268 175.828 176.094 0.004 0.000 1.034 31 V CA -0.577 61.730 62.300 0.012 0.000 0.893 31 V CB 1.614 33.449 31.823 0.019 0.000 0.982 31 V HN 0.901 nan 8.190 nan 0.000 0.452 32 T N 5.711 120.263 114.554 -0.004 0.000 2.886 32 T HA 0.734 5.422 4.350 0.564 0.000 0.292 32 T C -0.863 173.828 174.700 -0.015 0.000 1.012 32 T CA -0.403 61.692 62.100 -0.009 0.000 0.982 32 T CB 1.541 70.404 68.868 -0.008 0.000 1.018 32 T HN 0.296 nan 8.240 nan 0.000 0.451 33 L N 2.762 123.974 121.223 -0.018 0.000 2.346 33 L HA 0.637 5.315 4.340 0.564 0.000 0.274 33 L C -0.776 176.082 176.870 -0.020 0.000 1.007 33 L CA -0.583 54.244 54.840 -0.021 0.000 0.818 33 L CB 1.478 43.522 42.059 -0.025 0.000 1.284 33 L HN 0.439 nan 8.230 nan 0.000 0.424 34 L N 2.479 123.689 121.223 -0.021 0.000 2.319 34 L HA 0.570 5.248 4.340 0.564 0.000 0.281 34 L C -0.572 176.286 176.870 -0.020 0.000 1.005 34 L CA -0.551 54.277 54.840 -0.020 0.000 0.828 34 L CB 1.769 43.817 42.059 -0.019 0.000 1.227 34 L HN 0.519 nan 8.230 nan 0.000 0.415 35 E N 1.279 121.467 120.200 -0.020 0.000 2.165 35 E HA 0.247 4.935 4.350 0.564 0.000 0.266 35 E C 0.680 177.270 176.600 -0.017 0.000 0.889 35 E CA -0.529 55.860 56.400 -0.019 0.000 0.756 35 E CB 1.722 31.409 29.700 -0.022 0.000 1.131 35 E HN 0.518 nan 8.360 nan 0.000 0.411 36 S N 2.386 118.079 115.700 -0.012 0.000 2.382 36 S HA -0.072 4.736 4.470 0.564 0.000 0.228 36 S C 0.824 175.414 174.600 -0.017 0.000 1.027 36 S CA 0.559 58.752 58.200 -0.012 0.000 0.991 36 S CB -0.275 62.924 63.200 -0.001 0.000 0.823 36 S HN 0.357 nan 8.310 nan 0.000 0.469 37 S N 2.436 118.129 115.700 -0.012 0.000 2.560 37 S HA 0.225 5.033 4.470 0.564 0.000 0.284 37 S C 1.522 176.107 174.600 -0.024 0.000 1.327 37 S CA 0.109 58.300 58.200 -0.015 0.000 1.055 37 S CB 1.141 64.335 63.200 -0.009 0.000 0.868 37 S HN 0.703 nan 8.310 nan 0.000 0.506 38 S N 1.307 116.989 115.700 -0.030 0.000 2.399 38 S HA -0.119 4.689 4.470 0.564 0.000 0.231 38 S C 0.494 175.077 174.600 -0.029 0.000 1.022 38 S CA 0.863 59.039 58.200 -0.038 0.000 0.983 38 S CB -0.386 62.787 63.200 -0.045 0.000 0.803 38 S HN 0.864 nan 8.310 nan 0.000 0.480 39 E N 0.208 120.395 120.200 -0.022 0.000 2.343 39 E HA 0.430 5.118 4.350 0.564 0.000 0.278 39 E C -1.474 175.115 176.600 -0.018 0.000 0.910 39 E CA -0.952 55.436 56.400 -0.019 0.000 0.757 39 E CB 1.006 30.696 29.700 -0.017 0.000 1.218 39 E HN 0.301 nan 8.360 nan 0.000 0.435 40 I N 2.746 123.303 120.570 -0.020 0.000 2.322 40 I HA 0.260 4.768 4.170 0.564 0.000 0.292 40 I C 0.574 176.680 176.117 -0.020 0.000 1.060 40 I CA -0.252 61.035 61.300 -0.022 0.000 1.309 40 I CB 0.392 38.376 38.000 -0.026 0.000 1.415 40 I HN 0.181 nan 8.210 nan 0.000 0.492 41 R N 7.792 128.283 120.500 -0.016 0.000 2.732 41 R HA 0.413 5.091 4.340 0.564 0.000 0.278 41 R C -2.294 174.003 176.300 -0.007 0.000 0.976 41 R CA -1.773 54.320 56.100 -0.011 0.000 0.963 41 R CB 1.377 31.674 30.300 -0.004 0.000 1.150 41 R HN 0.311 nan 8.270 nan 0.000 0.478 42 P HA 0.106 nan 4.420 nan 0.000 0.230 42 P C -0.577 176.776 177.300 0.088 0.000 1.791 42 P CA 0.234 63.347 63.100 0.022 0.000 1.020 42 P CB -0.020 31.663 31.700 -0.028 0.000 1.977 43 L N 0.969 122.220 121.223 0.047 0.000 2.399 43 L HA 0.746 5.424 4.340 0.564 0.000 0.265 43 L C 1.156 178.009 176.870 -0.028 0.000 1.089 43 L CA 0.171 55.032 54.840 0.035 0.000 0.802 43 L CB 0.819 42.880 42.059 0.003 0.000 1.180 43 L HN 0.397 nan 8.230 nan 0.000 0.454 44 G N 0.532 109.282 108.800 -0.083 0.000 2.525 44 G HA2 0.094 4.392 3.960 0.564 0.000 0.685 44 G HA3 0.094 4.392 3.960 0.564 0.000 0.685 44 G C -0.847 173.796 174.900 -0.428 0.000 1.290 44 G CA -0.443 44.524 45.100 -0.221 0.000 0.915 44 G HN 0.823 nan 8.290 nan 0.000 0.548 45 V N -2.240 117.394 119.914 -0.466 0.000 4.198 45 V HA 1.030 5.488 4.120 0.564 0.000 0.288 45 V C 1.450 177.228 176.094 -0.528 0.000 1.363 45 V CA 0.126 62.069 62.300 -0.594 0.000 0.908 45 V CB 0.626 32.199 31.823 -0.417 0.000 1.293 45 V HN 2.474 nan 8.190 nan 0.000 0.463 46 G N 0.521 109.096 108.800 -0.374 0.000 2.491 46 G HA2 0.551 4.849 3.960 0.564 0.000 0.242 46 G HA3 0.551 4.849 3.960 0.564 0.000 0.242 46 G C -0.471 174.416 174.900 -0.022 0.000 1.266 46 G CA 0.244 45.235 45.100 -0.181 0.000 0.844 46 G HN 1.260 nan 8.290 nan 0.000 0.571 47 I N -1.640 118.980 120.570 0.083 0.000 3.174 47 I HA 0.589 5.097 4.170 0.564 0.000 0.313 47 I C -1.093 175.096 176.117 0.119 0.000 1.155 47 I CA -1.515 59.838 61.300 0.089 0.000 0.977 47 I CB 2.623 40.600 38.000 -0.039 0.000 1.248 47 I HN 0.338 nan 8.210 nan 0.000 0.453 48 N N 2.498 121.220 118.700 0.037 0.000 2.342 48 N HA 0.570 5.648 4.740 0.564 0.000 0.293 48 N C -1.258 174.259 175.510 0.013 0.000 1.026 48 N CA -0.616 52.426 53.050 -0.014 0.000 0.857 48 N CB 1.926 40.336 38.487 -0.127 0.000 1.256 48 N HN 0.396 nan 8.380 nan 0.000 0.484 49 I N 2.477 123.076 120.570 0.048 0.000 2.330 49 I HA 0.146 4.654 4.170 0.564 0.000 0.289 49 I C 0.573 176.715 176.117 0.042 0.000 1.001 49 I CA -0.715 60.617 61.300 0.054 0.000 1.193 49 I CB 0.798 38.857 38.000 0.098 0.000 1.345 49 I HN 0.617 nan 8.210 nan 0.000 0.461 50 Q N 7.652 127.464 119.800 0.021 0.000 2.421 50 Q HA 0.217 4.895 4.340 0.564 0.000 0.255 50 Q C -2.044 173.964 176.000 0.014 0.000 1.013 50 Q CA -1.088 54.721 55.803 0.011 0.000 0.895 50 Q CB 0.462 29.206 28.738 0.010 0.000 1.271 50 Q HN 0.292 nan 8.270 nan 0.000 0.460 51 P HA -0.303 nan 4.420 nan 0.000 0.218 51 P C 0.914 178.228 177.300 0.023 0.000 1.154 51 P CA 2.514 65.632 63.100 0.031 0.000 0.872 51 P CB -0.073 31.653 31.700 0.043 0.000 0.790 52 A N -0.448 122.381 122.820 0.014 0.000 1.902 52 A HA -0.108 4.550 4.320 0.564 0.000 0.217 52 A C 2.299 179.864 177.584 -0.032 0.000 1.181 52 A CA 2.095 54.130 52.037 -0.004 0.000 0.623 52 A CB -1.535 17.470 19.000 0.008 0.000 0.818 52 A HN 0.215 nan 8.150 nan 0.000 0.443 53 A N -0.767 122.045 122.820 -0.013 0.000 1.929 53 A HA 0.106 4.764 4.320 0.564 0.000 0.216 53 A C 2.171 179.738 177.584 -0.027 0.000 1.176 53 A CA 1.481 53.511 52.037 -0.011 0.000 0.628 53 A CB -0.714 18.293 19.000 0.011 0.000 0.816 53 A HN 0.341 nan 8.150 nan 0.000 0.444 54 V N 0.159 120.064 119.914 -0.015 0.000 2.427 54 V HA -0.259 4.199 4.120 0.564 0.000 0.248 54 V C 2.490 178.466 176.094 -0.198 0.000 1.051 54 V CA 2.237 64.539 62.300 0.002 0.000 1.048 54 V CB -0.629 31.244 31.823 0.083 0.000 0.666 54 V HN 0.789 nan 8.190 nan 0.000 0.456 55 E N 0.358 120.337 120.200 -0.368 0.000 2.077 55 E HA -0.239 4.449 4.350 0.564 0.000 0.193 55 E C 2.230 178.588 176.600 -0.403 0.000 0.989 55 E CA 1.412 57.349 56.400 -0.773 0.000 0.800 55 E CB -0.208 29.171 29.700 -0.535 0.000 0.746 55 E HN 0.570 nan 8.360 nan 0.000 0.452 56 A N 1.146 123.848 122.820 -0.198 0.000 1.877 56 A HA -0.153 4.505 4.320 0.564 0.000 0.216 56 A C 2.222 179.754 177.584 -0.088 0.000 1.186 56 A CA 1.240 53.213 52.037 -0.106 0.000 0.620 56 A CB -0.682 18.288 19.000 -0.051 0.000 0.822 56 A HN 0.322 nan 8.150 nan 0.000 0.443 57 L N -0.913 120.264 121.223 -0.077 0.000 2.083 57 L HA -0.178 4.501 4.340 0.564 0.000 0.209 57 L C 3.055 179.899 176.870 -0.043 0.000 1.083 57 L CA 0.991 55.806 54.840 -0.041 0.000 0.752 57 L CB -0.607 41.445 42.059 -0.011 0.000 0.899 57 L HN 0.459 nan 8.230 nan 0.000 0.433 58 A N 0.046 122.812 122.820 -0.091 0.000 1.930 58 A HA -0.179 4.479 4.320 0.564 0.000 0.217 58 A C 2.108 179.674 177.584 -0.030 0.000 1.175 58 A CA 1.304 53.314 52.037 -0.046 0.000 0.627 58 A CB -0.336 18.604 19.000 -0.100 0.000 0.815 58 A HN 0.448 nan 8.150 nan 0.000 0.443 59 E N -0.705 119.451 120.200 -0.073 0.000 2.347 59 E HA -0.071 4.617 4.350 0.564 0.000 0.196 59 E C 0.843 177.440 176.600 -0.004 0.000 1.008 59 E CA 0.275 56.660 56.400 -0.026 0.000 0.852 59 E CB -0.055 29.621 29.700 -0.039 0.000 0.783 59 E HN 0.355 nan 8.360 nan 0.000 0.505 60 L N -0.247 120.970 121.223 -0.011 0.000 2.591 60 L HA 0.152 4.830 4.340 0.564 0.000 0.228 60 L C 1.281 178.157 176.870 0.009 0.000 1.133 60 L CA 1.024 55.866 54.840 0.003 0.000 0.880 60 L CB -0.336 41.720 42.059 -0.005 0.000 1.033 60 L HN 0.228 nan 8.230 nan 0.000 0.450 61 G N -0.567 108.241 108.800 0.013 0.000 2.136 61 G HA2 -0.270 4.029 3.960 0.564 0.000 0.242 61 G HA3 -0.270 4.029 3.960 0.564 0.000 0.242 61 G C 0.790 175.698 174.900 0.013 0.000 0.989 61 G CA 0.434 45.545 45.100 0.019 0.000 0.682 61 G HN 0.372 nan 8.290 nan 0.000 0.522 62 L N 0.359 121.587 121.223 0.009 0.000 2.667 62 L HA 0.319 4.997 4.340 0.564 0.000 0.232 62 L C 2.616 179.494 176.870 0.014 0.000 1.138 62 L CA 0.435 55.275 54.840 0.000 0.000 0.921 62 L CB -0.123 41.928 42.059 -0.014 0.000 1.180 62 L HN 0.252 nan 8.230 nan 0.000 0.487 63 G N 2.050 110.880 108.800 0.050 0.000 2.514 63 G HA2 -0.213 4.085 3.960 0.564 0.000 0.217 63 G HA3 -0.213 4.085 3.960 0.564 0.000 0.217 63 G C -0.615 174.323 174.900 0.063 0.000 1.198 63 G CA 0.925 46.086 45.100 0.101 0.000 0.780 63 G HN 0.289 nan 8.290 nan 0.000 0.565 64 P HA -0.047 nan 4.420 nan 0.000 0.215 64 P C 2.239 179.528 177.300 -0.017 0.000 1.153 64 P CA 2.024 65.135 63.100 0.020 0.000 0.853 64 P CB -0.182 31.529 31.700 0.018 0.000 0.788 65 A N -0.722 122.080 122.820 -0.031 0.000 1.902 65 A HA -0.178 4.481 4.320 0.564 0.000 0.217 65 A C 2.221 179.739 177.584 -0.110 0.000 1.181 65 A CA 1.504 53.507 52.037 -0.056 0.000 0.623 65 A CB -1.641 17.330 19.000 -0.048 0.000 0.818 65 A HN 0.105 nan 8.150 nan 0.000 0.443 66 L N -0.837 120.291 121.223 -0.159 0.000 2.017 66 L HA -0.186 4.493 4.340 0.564 0.000 0.208 66 L C 3.074 179.648 176.870 -0.493 0.000 1.073 66 L CA 1.105 55.724 54.840 -0.369 0.000 0.745 66 L CB -0.555 41.236 42.059 -0.446 0.000 0.894 66 L HN 0.429 nan 8.230 nan 0.000 0.432 67 A N -0.104 122.553 122.820 -0.272 0.000 2.019 67 A HA -0.111 4.547 4.320 0.564 0.000 0.219 67 A C 2.391 179.936 177.584 -0.065 0.000 1.164 67 A CA 1.577 53.554 52.037 -0.100 0.000 0.644 67 A CB -0.553 18.488 19.000 0.068 0.000 0.805 67 A HN 0.416 nan 8.150 nan 0.000 0.449 68 A N -2.129 120.647 122.820 -0.074 0.000 2.167 68 A HA 0.147 4.805 4.320 0.564 0.000 0.214 68 A C 2.004 179.562 177.584 -0.043 0.000 1.151 68 A CA 1.985 53.998 52.037 -0.040 0.000 0.735 68 A CB -0.357 18.623 19.000 -0.033 0.000 0.802 68 A HN 0.466 nan 8.150 nan 0.000 0.467 69 T N -2.521 111.983 114.554 -0.083 0.000 3.010 69 T HA 0.528 5.217 4.350 0.564 0.000 0.253 69 T C 0.727 175.398 174.700 -0.048 0.000 0.939 69 T CA 0.833 62.901 62.100 -0.054 0.000 0.910 69 T CB -0.238 68.594 68.868 -0.060 0.000 1.226 69 T HN 0.477 nan 8.240 nan 0.000 0.508 70 A N 1.652 124.390 122.820 -0.137 0.000 2.252 70 A HA 0.719 5.377 4.320 0.564 0.000 0.305 70 A C -0.458 177.179 177.584 0.088 0.000 1.097 70 A CA -0.596 51.400 52.037 -0.069 0.000 0.849 70 A CB 0.423 19.278 19.000 -0.242 0.000 1.142 70 A HN 0.398 nan 8.150 nan 0.000 0.499 71 I N 1.576 122.280 120.570 0.222 0.000 2.354 71 I HA 0.302 4.810 4.170 0.564 0.000 0.292 71 I C -2.204 174.118 176.117 0.342 0.000 0.989 71 I CA -2.269 59.182 61.300 0.252 0.000 1.188 71 I CB 1.558 39.677 38.000 0.199 0.000 1.342 71 I HN 0.361 nan 8.210 nan 0.000 0.457 72 P HA 0.090 nan 4.420 nan 0.000 0.238 72 P C -0.168 177.165 177.300 0.055 0.000 1.794 72 P CA -0.306 62.835 63.100 0.068 0.000 1.088 72 P CB -0.464 31.247 31.700 0.018 0.000 1.923 73 T N 3.680 118.286 114.554 0.087 0.000 2.866 73 T HA -0.066 4.622 4.350 0.564 0.000 0.293 73 T C 1.271 176.052 174.700 0.135 0.000 1.005 73 T CA 0.635 62.805 62.100 0.117 0.000 1.162 73 T CB -0.179 68.732 68.868 0.072 0.000 0.968 73 T HN 0.504 nan 8.240 nan 0.000 0.530 74 H N 1.535 120.599 119.070 -0.010 0.000 2.893 74 H HA 0.452 5.350 4.556 0.569 0.000 0.270 74 H C 0.142 175.453 175.328 -0.028 0.000 1.095 74 H CA -0.391 55.641 56.048 -0.027 0.000 1.186 74 H CB 0.677 30.421 29.762 -0.030 0.000 1.562 74 H HN 0.711 nan 8.280 nan 0.000 0.536 75 E N 0.465 120.566 120.200 -0.166 0.000 2.380 75 E HA 0.428 5.116 4.350 0.564 0.000 0.281 75 E C -2.067 174.497 176.600 -0.061 0.000 0.999 75 E CA -0.874 55.378 56.400 -0.247 0.000 0.800 75 E CB 2.571 31.977 29.700 -0.489 0.000 1.228 75 E HN 0.189 nan 8.360 nan 0.000 0.436 76 L N 3.587 124.793 121.223 -0.027 0.000 2.376 76 L HA 0.647 5.325 4.340 0.564 0.000 0.275 76 L C -1.344 175.585 176.870 0.098 0.000 0.987 76 L CA -0.497 54.389 54.840 0.077 0.000 0.828 76 L CB 1.109 43.242 42.059 0.122 0.000 1.249 76 L HN 0.512 nan 8.230 nan 0.000 0.409 77 R N 4.129 124.722 120.500 0.154 0.000 2.437 77 R HA 0.319 4.997 4.340 0.564 0.000 0.310 77 R C -1.702 174.805 176.300 0.344 0.000 0.955 77 R CA -0.739 55.470 56.100 0.182 0.000 0.851 77 R CB 1.928 32.288 30.300 0.100 0.000 1.161 77 R HN 0.494 nan 8.270 nan 0.000 0.446 78 Y N 5.593 126.048 120.300 0.258 0.000 2.367 78 Y HA 0.381 5.032 4.550 0.168 0.000 0.342 78 Y C -0.292 175.759 175.900 0.252 0.000 0.979 78 Y CA -1.326 56.945 58.100 0.285 0.000 1.161 78 Y CB 0.508 39.166 38.460 0.330 0.000 1.155 78 Y HN 0.518 nan 8.280 nan 0.000 0.503 79 I N 3.584 124.126 120.570 -0.046 0.000 2.562 79 I HA 0.555 5.063 4.170 0.564 0.000 0.301 79 I C -0.608 175.337 176.117 -0.286 0.000 1.003 79 I CA -1.034 60.230 61.300 -0.060 0.000 1.127 79 I CB 1.816 39.957 38.000 0.234 0.000 1.304 79 I HN 0.531 nan 8.210 nan 0.000 0.446 80 D N 3.917 124.195 120.400 -0.204 0.000 2.447 80 D HA 0.072 5.050 4.640 0.564 0.000 0.265 80 D C 0.534 176.725 176.300 -0.182 0.000 1.250 80 D CA -0.333 53.532 54.000 -0.226 0.000 1.046 80 D CB 0.520 41.237 40.800 -0.139 0.000 1.095 80 D HN 0.525 nan 8.370 nan 0.000 0.555 81 Q N -0.837 118.823 119.800 -0.233 0.000 2.541 81 Q HA -0.045 4.633 4.340 0.564 0.000 0.215 81 Q C 1.339 177.248 176.000 -0.153 0.000 0.977 81 Q CA 0.804 56.430 55.803 -0.294 0.000 0.934 81 Q CB -0.248 28.276 28.738 -0.356 0.000 0.988 81 Q HN 0.642 nan 8.270 nan 0.000 0.521 82 S N -2.426 113.234 115.700 -0.066 0.000 2.524 82 S HA 0.308 5.116 4.470 0.564 0.000 0.215 82 S C 1.371 176.022 174.600 0.086 0.000 0.986 82 S CA 0.435 58.637 58.200 0.003 0.000 0.911 82 S CB 0.754 63.962 63.200 0.014 0.000 0.805 82 S HN 0.371 nan 8.310 nan 0.000 0.501 83 G N 0.848 109.713 108.800 0.109 0.000 2.175 83 G HA2 -0.086 4.212 3.960 0.564 0.000 0.244 83 G HA3 -0.086 4.212 3.960 0.564 0.000 0.244 83 G C 0.263 175.415 174.900 0.420 0.000 0.982 83 G CA -0.151 45.143 45.100 0.323 0.000 0.641 83 G HN 1.236 nan 8.290 nan 0.000 0.527 84 A N 0.299 123.232 122.820 0.189 0.000 2.371 84 A HA 0.688 5.346 4.320 0.564 0.000 0.257 84 A C 0.734 178.369 177.584 0.084 0.000 1.089 84 A CA 0.899 53.003 52.037 0.112 0.000 0.794 84 A CB 0.399 19.433 19.000 0.056 0.000 1.029 84 A HN 0.730 nan 8.150 nan 0.000 0.488 85 T N 2.203 116.787 114.554 0.049 0.000 2.779 85 T HA 0.281 4.970 4.350 0.564 0.000 0.296 85 T C 1.287 176.026 174.700 0.066 0.000 0.938 85 T CA -0.236 61.895 62.100 0.053 0.000 1.119 85 T CB 0.839 69.708 68.868 0.001 0.000 0.891 85 T HN 0.390 nan 8.240 nan 0.000 0.526 86 V N 3.229 123.209 119.914 0.111 0.000 2.795 86 V HA 0.247 4.705 4.120 0.564 0.000 0.243 86 V C 0.344 176.648 176.094 0.350 0.000 1.069 86 V CA 0.328 62.739 62.300 0.184 0.000 1.089 86 V CB 0.214 32.133 31.823 0.160 0.000 0.756 86 V HN 0.838 nan 8.190 nan 0.000 0.471 87 W N 0.640 122.055 121.300 0.191 0.000 3.217 87 W HA 0.584 5.512 4.660 0.447 0.000 0.323 87 W C -1.394 175.208 176.519 0.137 0.000 1.216 87 W CA -0.259 57.186 57.345 0.166 0.000 1.194 87 W CB 2.041 31.626 29.460 0.208 0.000 1.397 87 W HN 0.066 nan 8.180 nan 0.000 0.537 88 S N 2.417 117.659 115.700 -0.763 0.000 2.556 88 S HA 0.755 5.563 4.470 0.564 0.000 0.271 88 S C -1.245 172.868 174.600 -0.813 0.000 1.135 88 S CA -0.827 57.056 58.200 -0.529 0.000 0.858 88 S CB 2.706 65.731 63.200 -0.292 0.000 1.114 88 S HN 0.552 nan 8.310 nan 0.000 0.468 89 E N 0.142 120.118 120.200 -0.374 0.000 2.392 89 E HA 0.618 5.306 4.350 0.564 0.000 0.279 89 E C -3.272 173.236 176.600 -0.152 0.000 0.964 89 E CA -2.218 54.030 56.400 -0.253 0.000 0.777 89 E CB 1.960 31.659 29.700 -0.001 0.000 1.249 89 E HN 0.438 nan 8.360 nan 0.000 0.449 90 P HA 0.312 nan 4.420 nan 0.000 0.276 90 P C -0.829 176.434 177.300 -0.063 0.000 1.252 90 P CA -0.623 62.399 63.100 -0.130 0.000 0.802 90 P CB 0.862 32.498 31.700 -0.107 0.000 1.035 91 R N -0.527 119.942 120.500 -0.052 0.000 2.799 91 R HA 0.613 5.291 4.340 0.564 0.000 0.270 91 R C 0.540 176.836 176.300 -0.007 0.000 1.010 91 R CA 0.060 56.150 56.100 -0.016 0.000 0.916 91 R CB 1.178 31.473 30.300 -0.009 0.000 1.228 91 R HN 0.905 nan 8.270 nan 0.000 0.469 92 G N 0.026 108.817 108.800 -0.015 0.000 2.552 92 G HA2 -0.328 3.970 3.960 0.564 0.000 0.265 92 G HA3 -0.328 3.970 3.960 0.564 0.000 0.265 92 G C 0.742 175.627 174.900 -0.025 0.000 1.234 92 G CA 0.028 45.109 45.100 -0.032 0.000 0.944 92 G HN 0.313 nan 8.290 nan 0.000 0.568 93 V N 0.660 120.550 119.914 -0.039 0.000 2.332 93 V HA -0.163 4.295 4.120 0.564 0.000 0.248 93 V C 2.625 178.705 176.094 -0.023 0.000 1.055 93 V CA 3.162 65.438 62.300 -0.041 0.000 1.038 93 V CB -0.745 31.041 31.823 -0.061 0.000 0.651 93 V HN 0.708 nan 8.190 nan 0.000 0.450 94 E N 0.073 120.271 120.200 -0.004 0.000 2.338 94 E HA -0.078 4.610 4.350 0.564 0.000 0.197 94 E C 1.934 178.522 176.600 -0.019 0.000 1.007 94 E CA 0.935 57.334 56.400 -0.003 0.000 0.849 94 E CB -0.199 29.516 29.700 0.025 0.000 0.774 94 E HN 0.620 nan 8.360 nan 0.000 0.506 95 A N -0.024 122.785 122.820 -0.018 0.000 2.307 95 A HA 0.337 4.995 4.320 0.564 0.000 0.218 95 A C 1.506 179.086 177.584 -0.008 0.000 1.228 95 A CA 0.619 52.647 52.037 -0.016 0.000 0.857 95 A CB -0.083 18.911 19.000 -0.010 0.000 0.897 95 A HN 0.286 nan 8.150 nan 0.000 0.495 96 G N -0.602 108.192 108.800 -0.011 0.000 2.144 96 G HA2 -0.200 4.098 3.960 0.564 0.000 0.218 96 G HA3 -0.200 4.098 3.960 0.564 0.000 0.218 96 G C -0.184 174.714 174.900 -0.004 0.000 0.988 96 G CA -0.051 45.044 45.100 -0.008 0.000 0.659 96 G HN 0.468 nan 8.290 nan 0.000 0.522 97 N N 0.189 118.887 118.700 -0.004 0.000 2.524 97 N HA 0.530 5.608 4.740 0.564 0.000 0.283 97 N C 1.398 176.904 175.510 -0.008 0.000 1.142 97 N CA 0.325 53.382 53.050 0.011 0.000 0.984 97 N CB 1.521 40.020 38.487 0.021 0.000 1.155 97 N HN 0.300 nan 8.380 nan 0.000 0.467 98 A N 1.990 124.821 122.820 0.018 0.000 1.969 98 A HA -0.057 4.601 4.320 0.564 0.000 0.218 98 A C 0.024 177.451 177.584 -0.261 0.000 1.169 98 A CA 1.281 53.272 52.037 -0.078 0.000 0.635 98 A CB -0.163 18.847 19.000 0.016 0.000 0.810 98 A HN 0.676 nan 8.150 nan 0.000 0.445 99 Y N -0.974 119.304 120.300 -0.036 0.000 2.562 99 Y HA 0.470 5.357 4.550 0.562 0.000 0.343 99 Y C -2.269 173.558 175.900 -0.123 0.000 1.025 99 Y CA -2.625 55.437 58.100 -0.063 0.000 1.082 99 Y CB 1.703 40.140 38.460 -0.037 0.000 1.264 99 Y HN -0.011 nan 8.280 nan 0.000 0.478 100 P HA 0.023 nan 4.420 nan 0.000 0.274 100 P C -1.405 175.718 177.300 -0.296 0.000 1.246 100 P CA -0.546 62.396 63.100 -0.263 0.000 0.795 100 P CB 1.083 32.477 31.700 -0.511 0.000 1.006 101 Q N 1.046 120.710 119.800 -0.226 0.000 2.256 101 Q HA 0.252 4.930 4.340 0.564 0.000 0.254 101 Q C -1.582 174.320 176.000 -0.164 0.000 0.916 101 Q CA -0.443 55.284 55.803 -0.127 0.000 0.932 101 Q CB 0.410 29.114 28.738 -0.057 0.000 1.207 101 Q HN 0.343 nan 8.270 nan 0.000 0.426 102 Y N 1.448 121.768 120.300 0.032 0.000 2.335 102 Y HA 0.302 5.191 4.550 0.564 0.000 0.338 102 Y C -0.343 175.578 175.900 0.034 0.000 0.977 102 Y CA -0.756 57.368 58.100 0.040 0.000 1.114 102 Y CB 2.325 40.811 38.460 0.044 0.000 1.182 102 Y HN 0.547 nan 8.280 nan 0.000 0.463 103 S N 5.386 121.242 115.700 0.261 0.000 2.422 103 S HA 0.611 5.419 4.470 0.564 0.000 0.298 103 S C -0.570 174.165 174.600 0.226 0.000 1.118 103 S CA -0.496 57.839 58.200 0.226 0.000 1.083 103 S CB 0.229 63.604 63.200 0.291 0.000 0.971 103 S HN 0.614 nan 8.310 nan 0.000 0.478 104 I N 2.015 122.692 120.570 0.178 0.000 2.969 104 I HA 0.342 4.850 4.170 0.564 0.000 0.307 104 I C -0.724 175.449 176.117 0.094 0.000 1.149 104 I CA -0.846 60.521 61.300 0.111 0.000 1.008 104 I CB 1.766 39.797 38.000 0.051 0.000 1.232 104 I HN 0.584 nan 8.210 nan 0.000 0.435 105 H N 6.012 125.072 119.070 -0.017 0.000 2.819 105 H HA 0.186 5.080 4.556 0.564 0.000 0.303 105 H C 0.789 176.081 175.328 -0.060 0.000 1.058 105 H CA 0.530 56.548 56.048 -0.049 0.000 1.471 105 H CB 1.082 30.810 29.762 -0.055 0.000 1.480 105 H HN 0.647 nan 8.280 nan 0.000 0.517 106 R N 3.103 123.511 120.500 -0.154 0.000 2.117 106 R HA -0.140 4.538 4.340 0.564 0.000 0.243 106 R C 1.907 178.223 176.300 0.028 0.000 1.143 106 R CA 1.624 57.663 56.100 -0.101 0.000 0.968 106 R CB -0.466 29.697 30.300 -0.228 0.000 0.863 106 R HN 0.848 nan 8.270 nan 0.000 0.444 107 G N 0.759 109.706 108.800 0.245 0.000 2.421 107 G HA2 -0.242 4.056 3.960 0.564 0.000 0.216 107 G HA3 -0.242 4.056 3.960 0.564 0.000 0.216 107 G C 1.212 176.172 174.900 0.101 0.000 1.171 107 G CA 0.443 45.672 45.100 0.215 0.000 0.775 107 G HN 0.311 nan 8.290 nan 0.000 0.543 108 E N 0.050 120.320 120.200 0.116 0.000 2.110 108 E HA -0.110 4.579 4.350 0.564 0.000 0.193 108 E C 2.489 179.085 176.600 -0.007 0.000 0.988 108 E CA 0.690 57.086 56.400 -0.007 0.000 0.804 108 E CB -0.371 29.315 29.700 -0.023 0.000 0.745 108 E HN 0.388 nan 8.360 nan 0.000 0.458 109 L N 1.426 122.655 121.223 0.010 0.000 2.046 109 L HA -0.189 4.489 4.340 0.564 0.000 0.208 109 L C 2.487 179.339 176.870 -0.031 0.000 1.077 109 L CA 1.903 56.731 54.840 -0.021 0.000 0.747 109 L CB -0.635 41.410 42.059 -0.024 0.000 0.896 109 L HN 0.081 nan 8.230 nan 0.000 0.432 110 Q N -1.526 118.257 119.800 -0.029 0.000 2.124 110 Q HA -0.216 4.462 4.340 0.564 0.000 0.202 110 Q C 2.030 178.008 176.000 -0.036 0.000 0.977 110 Q CA 1.742 57.522 55.803 -0.040 0.000 0.850 110 Q CB -0.017 28.695 28.738 -0.044 0.000 0.901 110 Q HN 0.453 nan 8.270 nan 0.000 0.429 111 M N -0.056 119.525 119.600 -0.032 0.000 2.175 111 M HA -0.096 4.722 4.480 0.564 0.000 0.264 111 M C 2.095 178.372 176.300 -0.039 0.000 1.063 111 M CA 1.123 56.402 55.300 -0.036 0.000 1.119 111 M CB -0.607 31.970 32.600 -0.039 0.000 1.377 111 M HN 0.315 nan 8.290 nan 0.000 0.415 112 I N 0.105 120.651 120.570 -0.040 0.000 2.179 112 I HA -0.313 4.195 4.170 0.564 0.000 0.242 112 I C 2.318 178.410 176.117 -0.041 0.000 1.088 112 I CA 1.131 62.406 61.300 -0.042 0.000 1.357 112 I CB -0.381 37.590 38.000 -0.047 0.000 1.051 112 I HN 0.209 nan 8.210 nan 0.000 0.409 113 L N 0.047 121.245 121.223 -0.041 0.000 2.046 113 L HA -0.240 4.439 4.340 0.564 0.000 0.208 113 L C 2.565 179.408 176.870 -0.045 0.000 1.077 113 L CA 1.211 56.026 54.840 -0.042 0.000 0.747 113 L CB -0.527 41.507 42.059 -0.042 0.000 0.896 113 L HN 0.315 nan 8.230 nan 0.000 0.432 114 L N -0.252 120.945 121.223 -0.043 0.000 2.017 114 L HA -0.240 4.438 4.340 0.564 0.000 0.208 114 L C 2.811 179.654 176.870 -0.045 0.000 1.073 114 L CA 1.550 56.364 54.840 -0.043 0.000 0.745 114 L CB -0.399 41.637 42.059 -0.038 0.000 0.894 114 L HN 0.293 nan 8.230 nan 0.000 0.432 115 A N -0.261 122.533 122.820 -0.043 0.000 1.883 115 A HA -0.232 4.427 4.320 0.564 0.000 0.217 115 A C 2.423 179.977 177.584 -0.050 0.000 1.186 115 A CA 1.887 53.899 52.037 -0.042 0.000 0.624 115 A CB -0.787 18.190 19.000 -0.038 0.000 0.822 115 A HN 0.543 nan 8.150 nan 0.000 0.444 116 A N -0.794 121.994 122.820 -0.053 0.000 1.933 116 A HA 0.036 4.694 4.320 0.564 0.000 0.218 116 A C 2.237 179.766 177.584 -0.092 0.000 1.175 116 A CA 1.724 53.722 52.037 -0.065 0.000 0.628 116 A CB -0.839 18.128 19.000 -0.056 0.000 0.814 116 A HN 0.378 nan 8.150 nan 0.000 0.444 117 V N -0.131 119.733 119.914 -0.083 0.000 2.307 117 V HA -0.261 4.197 4.120 0.564 0.000 0.245 117 V C 2.653 178.689 176.094 -0.097 0.000 1.045 117 V CA 2.310 64.552 62.300 -0.097 0.000 1.024 117 V CB -0.775 31.007 31.823 -0.068 0.000 0.651 117 V HN 0.541 nan 8.190 nan 0.000 0.449 118 R N -0.107 120.351 120.500 -0.071 0.000 2.081 118 R HA -0.167 4.512 4.340 0.564 0.000 0.235 118 R C 2.290 178.550 176.300 -0.067 0.000 1.131 118 R CA 1.703 57.767 56.100 -0.059 0.000 0.960 118 R CB -0.304 29.969 30.300 -0.044 0.000 0.856 118 R HN 0.612 nan 8.270 nan 0.000 0.436 119 E N 0.050 120.206 120.200 -0.073 0.000 2.031 119 E HA -0.173 4.516 4.350 0.564 0.000 0.193 119 E C 2.129 178.670 176.600 -0.098 0.000 0.994 119 E CA 1.261 57.620 56.400 -0.070 0.000 0.800 119 E CB 0.052 29.715 29.700 -0.061 0.000 0.752 119 E HN 0.278 nan 8.360 nan 0.000 0.447 120 R N -0.240 120.158 120.500 -0.171 0.000 2.100 120 R HA 0.012 4.690 4.340 0.564 0.000 0.220 120 R C 1.983 178.088 176.300 -0.324 0.000 1.091 120 R CA 0.624 56.537 56.100 -0.311 0.000 0.986 120 R CB 0.025 29.983 30.300 -0.570 0.000 0.888 120 R HN 0.055 nan 8.270 nan 0.000 0.444 121 L N -0.824 120.253 121.223 -0.243 0.000 2.416 121 L HA 0.290 4.968 4.340 0.564 0.000 0.216 121 L C 0.704 177.544 176.870 -0.051 0.000 1.098 121 L CA 0.701 55.470 54.840 -0.119 0.000 0.840 121 L CB 0.383 42.388 42.059 -0.090 0.000 0.981 121 L HN 0.365 nan 8.230 nan 0.000 0.462 122 G N -1.974 106.793 108.800 -0.056 0.000 2.617 122 G HA2 0.102 4.400 3.960 0.564 0.000 0.686 122 G HA3 0.102 4.400 3.960 0.564 0.000 0.686 122 G C 0.100 174.981 174.900 -0.031 0.000 1.214 122 G CA -0.155 44.926 45.100 -0.032 0.000 0.796 122 G HN 0.105 nan 8.290 nan 0.000 0.654 123 Q N -1.201 118.584 119.800 -0.024 0.000 2.515 123 Q HA 0.414 5.092 4.340 0.564 0.000 0.212 123 Q C 2.466 178.455 176.000 -0.018 0.000 0.970 123 Q CA 2.634 58.424 55.803 -0.022 0.000 0.941 123 Q CB -0.623 28.104 28.738 -0.019 0.000 0.998 123 Q HN 2.333 nan 8.270 nan 0.000 0.518 124 Q N -1.146 118.645 119.800 -0.015 0.000 2.396 124 Q HA 0.604 5.282 4.340 0.564 0.000 0.209 124 Q C 2.470 178.462 176.000 -0.013 0.000 0.906 124 Q CA 1.176 56.972 55.803 -0.012 0.000 0.927 124 Q CB -0.375 28.359 28.738 -0.007 0.000 1.069 124 Q HN 1.047 nan 8.270 nan 0.000 0.523 125 A N 0.123 122.933 122.820 -0.016 0.000 1.986 125 A HA 0.155 4.813 4.320 0.564 0.000 0.220 125 A C 1.165 178.737 177.584 -0.019 0.000 1.171 125 A CA 1.568 53.595 52.037 -0.017 0.000 0.640 125 A CB -0.122 18.864 19.000 -0.023 0.000 0.811 125 A HN 0.570 nan 8.150 nan 0.000 0.451 126 V N 1.003 120.904 119.914 -0.022 0.000 2.347 126 V HA 0.300 4.759 4.120 0.564 0.000 0.280 126 V C -0.139 175.944 176.094 -0.019 0.000 1.021 126 V CA -0.571 61.716 62.300 -0.023 0.000 0.847 126 V CB 1.105 32.912 31.823 -0.027 0.000 0.990 126 V HN 0.407 nan 8.190 nan 0.000 0.444 127 R N 3.161 123.650 120.500 -0.018 0.000 2.215 127 R HA 0.467 5.145 4.340 0.564 0.000 0.337 127 R C 0.323 176.611 176.300 -0.019 0.000 1.010 127 R CA -0.378 55.712 56.100 -0.016 0.000 0.871 127 R CB 1.318 31.610 30.300 -0.014 0.000 1.134 127 R HN 0.837 nan 8.270 nan 0.000 0.477 128 T N -1.572 112.970 114.554 -0.020 0.000 2.881 128 T HA 0.423 5.111 4.350 0.564 0.000 0.278 128 T C 1.177 175.861 174.700 -0.027 0.000 0.982 128 T CA 0.018 62.104 62.100 -0.023 0.000 0.989 128 T CB 1.631 70.485 68.868 -0.023 0.000 1.058 128 T HN 0.737 nan 8.240 nan 0.000 0.529 129 G N 0.212 108.992 108.800 -0.033 0.000 2.179 129 G HA2 -0.180 4.119 3.960 0.564 0.000 0.257 129 G HA3 -0.180 4.119 3.960 0.564 0.000 0.257 129 G C -0.188 174.687 174.900 -0.040 0.000 1.010 129 G CA 0.251 45.323 45.100 -0.046 0.000 0.736 129 G HN 0.859 nan 8.290 nan 0.000 0.513 130 L N 0.430 121.636 121.223 -0.028 0.000 2.406 130 L HA 0.631 5.309 4.340 0.564 0.000 0.270 130 L C 0.640 177.499 176.870 -0.019 0.000 0.982 130 L CA -0.482 54.344 54.840 -0.022 0.000 0.843 130 L CB 1.922 43.971 42.059 -0.018 0.000 1.225 130 L HN 0.202 nan 8.230 nan 0.000 0.412 131 G N 2.746 111.536 108.800 -0.018 0.000 2.343 131 G HA2 0.508 4.806 3.960 0.564 0.000 0.319 131 G HA3 0.508 4.806 3.960 0.564 0.000 0.319 131 G C -0.374 174.518 174.900 -0.014 0.000 1.126 131 G CA -0.422 44.670 45.100 -0.013 0.000 0.889 131 G HN 0.248 nan 8.290 nan 0.000 0.457 132 V N 1.749 121.654 119.914 -0.014 0.000 2.585 132 V HA 0.103 4.561 4.120 0.564 0.000 0.296 132 V C 1.147 177.230 176.094 -0.018 0.000 1.035 132 V CA 0.655 62.942 62.300 -0.021 0.000 1.084 132 V CB 1.362 33.169 31.823 -0.026 0.000 0.953 132 V HN 1.052 nan 8.190 nan 0.000 0.483 133 E N 4.404 124.589 120.200 -0.024 0.000 2.441 133 E HA 0.225 4.913 4.350 0.564 0.000 0.207 133 E C 0.560 177.145 176.600 -0.024 0.000 0.803 133 E CA -0.233 56.157 56.400 -0.016 0.000 1.240 133 E CB 0.833 30.526 29.700 -0.011 0.000 1.233 133 E HN 0.683 nan 8.360 nan 0.000 0.590 134 R N 0.424 120.896 120.500 -0.046 0.000 2.725 134 R HA 0.608 5.286 4.340 0.564 0.000 0.277 134 R C -1.090 175.128 176.300 -0.137 0.000 0.987 134 R CA -0.601 55.458 56.100 -0.069 0.000 0.901 134 R CB 2.265 32.543 30.300 -0.036 0.000 1.207 134 R HN 0.022 nan 8.270 nan 0.000 0.463 135 I N 1.261 121.676 120.570 -0.257 0.000 2.619 135 I HA 0.378 4.886 4.170 0.564 0.000 0.292 135 I C -0.898 175.031 176.117 -0.313 0.000 1.100 135 I CA -0.641 60.427 61.300 -0.386 0.000 1.043 135 I CB 2.648 40.201 38.000 -0.745 0.000 1.239 135 I HN 0.508 nan 8.210 nan 0.000 0.420 136 E N 3.919 124.033 120.200 -0.144 0.000 2.304 136 E HA 0.272 4.960 4.350 0.564 0.000 0.277 136 E C -1.467 175.134 176.600 0.003 0.000 0.898 136 E CA -0.768 55.619 56.400 -0.022 0.000 0.764 136 E CB 2.988 32.685 29.700 -0.004 0.000 1.216 136 E HN 0.482 nan 8.360 nan 0.000 0.419 137 E N 3.197 123.425 120.200 0.047 0.000 2.081 137 E HA 0.333 5.021 4.350 0.564 0.000 0.276 137 E C -0.950 175.668 176.600 0.030 0.000 0.950 137 E CA -0.346 56.078 56.400 0.039 0.000 0.776 137 E CB 0.865 30.601 29.700 0.059 0.000 1.094 137 E HN 0.317 nan 8.360 nan 0.000 0.402 138 R N 3.371 123.882 120.500 0.018 0.000 2.668 138 R HA 0.165 4.843 4.340 0.564 0.000 0.272 138 R C -1.084 175.223 176.300 0.011 0.000 1.019 138 R CA -0.371 55.738 56.100 0.015 0.000 0.894 138 R CB 1.034 31.342 30.300 0.012 0.000 1.228 138 R HN 0.517 nan 8.270 nan 0.000 0.460 139 D N 2.318 122.724 120.400 0.010 0.000 2.772 139 D HA -0.174 4.804 4.640 0.564 0.000 0.233 139 D C 0.548 176.853 176.300 0.008 0.000 1.143 139 D CA 1.849 55.854 54.000 0.008 0.000 0.700 139 D CB -1.214 39.590 40.800 0.006 0.000 1.076 139 D HN 1.054 nan 8.370 nan 0.000 0.430 140 G N -0.581 108.225 108.800 0.011 0.000 2.153 140 G HA2 -0.368 3.930 3.960 0.564 0.000 0.252 140 G HA3 -0.368 3.930 3.960 0.564 0.000 0.252 140 G C 0.380 175.287 174.900 0.011 0.000 0.994 140 G CA 0.906 46.013 45.100 0.011 0.000 0.698 140 G HN 0.624 nan 8.290 nan 0.000 0.521 141 R N -2.126 118.381 120.500 0.011 0.000 2.810 141 R HA 0.651 5.329 4.340 0.564 0.000 0.266 141 R C -0.955 175.351 176.300 0.009 0.000 1.061 141 R CA -0.822 55.283 56.100 0.009 0.000 0.943 141 R CB 1.645 31.948 30.300 0.004 0.000 1.237 141 R HN 0.132 nan 8.270 nan 0.000 0.459 142 V N 2.365 122.282 119.914 0.004 0.000 2.398 142 V HA 0.373 4.831 4.120 0.564 0.000 0.286 142 V C -0.918 175.167 176.094 -0.015 0.000 1.026 142 V CA -0.775 61.523 62.300 -0.003 0.000 0.868 142 V CB 1.417 33.238 31.823 -0.003 0.000 0.982 142 V HN 0.344 nan 8.190 nan 0.000 0.443 143 L N 6.349 127.558 121.223 -0.023 0.000 2.272 143 L HA 0.585 5.263 4.340 0.564 0.000 0.289 143 L C -0.345 176.497 176.870 -0.048 0.000 1.032 143 L CA -0.201 54.623 54.840 -0.027 0.000 0.810 143 L CB 1.163 43.211 42.059 -0.019 0.000 1.205 143 L HN 0.448 nan 8.230 nan 0.000 0.422 144 I N 2.159 122.703 120.570 -0.043 0.000 2.441 144 I HA 0.632 5.141 4.170 0.564 0.000 0.295 144 I C 0.657 176.749 176.117 -0.041 0.000 0.994 144 I CA -0.161 61.107 61.300 -0.054 0.000 1.144 144 I CB 1.952 39.923 38.000 -0.048 0.000 1.314 144 I HN 0.628 nan 8.210 nan 0.000 0.445 145 G N 4.391 113.164 108.800 -0.045 0.000 2.437 145 G HA2 0.757 5.055 3.960 0.564 0.000 0.315 145 G HA3 0.757 5.055 3.960 0.564 0.000 0.315 145 G C -0.785 174.099 174.900 -0.027 0.000 1.210 145 G CA -0.365 44.717 45.100 -0.030 0.000 0.943 145 G HN 0.800 nan 8.290 nan 0.000 0.471 146 A N 3.072 125.881 122.820 -0.019 0.000 2.344 146 A HA 0.985 5.643 4.320 0.564 0.000 0.307 146 A C -0.074 177.504 177.584 -0.010 0.000 1.151 146 A CA -0.962 51.065 52.037 -0.016 0.000 0.842 146 A CB 1.758 20.748 19.000 -0.016 0.000 1.350 146 A HN 0.708 nan 8.150 nan 0.000 0.459 147 R N -0.092 120.403 120.500 -0.010 0.000 2.604 147 R HA 0.399 5.077 4.340 0.564 0.000 0.281 147 R C -1.564 174.729 176.300 -0.011 0.000 1.020 147 R CA -0.527 55.570 56.100 -0.005 0.000 0.899 147 R CB 1.520 31.818 30.300 -0.004 0.000 1.205 147 R HN 0.966 nan 8.270 nan 0.000 0.450 148 D N 1.946 122.342 120.400 -0.007 0.000 2.466 148 D HA 0.167 5.145 4.640 0.564 0.000 0.262 148 D C 1.079 177.341 176.300 -0.063 0.000 1.177 148 D CA -0.296 53.685 54.000 -0.032 0.000 1.035 148 D CB 0.463 41.253 40.800 -0.016 0.000 1.105 148 D HN 0.545 nan 8.370 nan 0.000 0.551 149 G N -1.271 107.439 108.800 -0.149 0.000 2.462 149 G HA2 -0.256 4.042 3.960 0.564 0.000 0.220 149 G HA3 -0.256 4.042 3.960 0.564 0.000 0.220 149 G C 1.074 175.856 174.900 -0.197 0.000 1.121 149 G CA 0.721 45.697 45.100 -0.207 0.000 0.758 149 G HN 0.596 nan 8.290 nan 0.000 0.559 150 H N -0.053 119.015 119.070 -0.004 0.000 2.539 150 H HA 0.200 5.094 4.556 0.564 0.000 0.267 150 H C 2.195 177.520 175.328 -0.004 0.000 0.982 150 H CA 0.392 56.438 56.048 -0.004 0.000 1.146 150 H CB 0.154 29.914 29.762 -0.003 0.000 1.382 150 H HN 0.427 nan 8.280 nan 0.000 0.577 151 G N 1.140 109.986 108.800 0.076 0.000 2.159 151 G HA2 -0.249 4.049 3.960 0.564 0.000 0.256 151 G HA3 -0.249 4.049 3.960 0.564 0.000 0.256 151 G C 0.192 175.119 174.900 0.045 0.000 0.977 151 G CA -0.211 44.917 45.100 0.047 0.000 0.652 151 G HN 0.147 nan 8.290 nan 0.000 0.531 152 K N 1.516 121.954 120.400 0.063 0.000 2.276 152 K HA 0.375 5.033 4.320 0.564 0.000 0.283 152 K C -2.097 174.519 176.600 0.027 0.000 1.044 152 K CA -1.794 54.521 56.287 0.046 0.000 0.944 152 K CB 1.543 34.080 32.500 0.062 0.000 1.012 152 K HN 0.252 nan 8.250 nan 0.000 0.472 153 P HA 0.073 nan 4.420 nan 0.000 0.275 153 P C -0.865 176.439 177.300 0.006 0.000 1.227 153 P CA -0.338 62.767 63.100 0.008 0.000 0.781 153 P CB 0.912 32.616 31.700 0.005 0.000 0.906 154 Q N 1.886 121.687 119.800 0.001 0.000 2.275 154 Q HA 0.613 5.291 4.340 0.564 0.000 0.266 154 Q C -1.658 174.339 176.000 -0.006 0.000 1.002 154 Q CA -0.672 55.130 55.803 -0.001 0.000 0.761 154 Q CB 1.530 30.267 28.738 -0.001 0.000 1.255 154 Q HN 0.540 nan 8.270 nan 0.000 0.446 155 A N 4.905 127.722 122.820 -0.006 0.000 2.301 155 A HA 0.846 5.504 4.320 0.564 0.000 0.312 155 A C -1.165 176.413 177.584 -0.010 0.000 1.182 155 A CA -0.422 51.610 52.037 -0.009 0.000 0.826 155 A CB 0.549 19.545 19.000 -0.007 0.000 1.134 155 A HN 0.755 nan 8.150 nan 0.000 0.501 156 L N 1.506 122.720 121.223 -0.014 0.000 2.415 156 L HA 0.782 5.460 4.340 0.564 0.000 0.256 156 L C 0.292 177.153 176.870 -0.014 0.000 1.010 156 L CA -0.771 54.061 54.840 -0.013 0.000 0.826 156 L CB 2.764 44.814 42.059 -0.014 0.000 1.405 156 L HN 0.863 nan 8.230 nan 0.000 0.410 157 G N 0.456 109.249 108.800 -0.011 0.000 2.563 157 G HA2 0.862 5.160 3.960 0.564 0.000 0.302 157 G HA3 0.862 5.160 3.960 0.564 0.000 0.302 157 G C -1.710 173.186 174.900 -0.008 0.000 1.301 157 G CA -0.253 44.841 45.100 -0.010 0.000 0.965 157 G HN 0.824 nan 8.290 nan 0.000 0.480 158 A N 0.525 123.341 122.820 -0.006 0.000 2.610 158 A HA 0.687 5.345 4.320 0.564 0.000 0.291 158 A C -0.146 177.438 177.584 0.001 0.000 1.086 158 A CA -0.473 51.562 52.037 -0.004 0.000 0.677 158 A CB 1.177 20.173 19.000 -0.006 0.000 1.278 158 A HN 0.436 nan 8.150 nan 0.000 0.414 159 D N -0.500 119.902 120.400 0.003 0.000 2.305 159 D HA 0.191 5.170 4.640 0.564 0.000 0.206 159 D C 0.082 176.388 176.300 0.011 0.000 0.974 159 D CA 1.409 55.413 54.000 0.007 0.000 0.871 159 D CB 0.608 41.411 40.800 0.006 0.000 0.947 159 D HN 0.235 nan 8.370 nan 0.000 0.516 160 V N 1.375 121.293 119.914 0.007 0.000 2.808 160 V HA 0.297 4.755 4.120 0.564 0.000 0.308 160 V C -1.061 175.036 176.094 0.005 0.000 1.099 160 V CA -0.994 61.312 62.300 0.010 0.000 0.920 160 V CB 2.907 34.733 31.823 0.004 0.000 1.014 160 V HN -0.122 nan 8.190 nan 0.000 0.425 161 L N 5.674 126.905 121.223 0.013 0.000 2.325 161 L HA 0.763 5.441 4.340 0.564 0.000 0.281 161 L C -0.756 176.120 176.870 0.011 0.000 1.004 161 L CA -0.115 54.728 54.840 0.005 0.000 0.823 161 L CB 1.799 43.859 42.059 0.003 0.000 1.236 161 L HN 0.458 nan 8.230 nan 0.000 0.415 162 V N 4.688 124.598 119.914 -0.006 0.000 2.347 162 V HA 0.546 5.004 4.120 0.564 0.000 0.280 162 V C 0.821 176.905 176.094 -0.018 0.000 1.021 162 V CA -0.395 61.898 62.300 -0.013 0.000 0.847 162 V CB 1.240 33.036 31.823 -0.044 0.000 0.990 162 V HN 0.910 nan 8.190 nan 0.000 0.444 163 G N 3.598 112.392 108.800 -0.010 0.000 2.530 163 G HA2 0.484 4.782 3.960 0.564 0.000 0.313 163 G HA3 0.484 4.782 3.960 0.564 0.000 0.313 163 G C 0.410 175.273 174.900 -0.062 0.000 0.971 163 G CA 0.270 45.354 45.100 -0.026 0.000 1.237 163 G HN 1.019 nan 8.290 nan 0.000 0.446 164 A N 2.905 125.689 122.820 -0.059 0.000 2.793 164 A HA 0.339 4.997 4.320 0.564 0.000 0.301 164 A C 0.880 178.426 177.584 -0.064 0.000 1.172 164 A CA -0.372 51.619 52.037 -0.077 0.000 0.973 164 A CB 0.190 19.150 19.000 -0.066 0.000 1.164 164 A HN 0.521 nan 8.150 nan 0.000 0.542 165 D N -0.117 120.252 120.400 -0.051 0.000 2.538 165 D HA 0.365 5.343 4.640 0.564 0.000 0.234 165 D C 1.013 177.307 176.300 -0.011 0.000 1.191 165 D CA 0.462 54.448 54.000 -0.024 0.000 0.828 165 D CB -0.651 40.146 40.800 -0.005 0.000 0.981 165 D HN 0.666 nan 8.370 nan 0.000 0.490 166 G N 1.466 110.243 108.800 -0.038 0.000 2.598 166 G HA2 -0.385 3.913 3.960 0.564 0.000 0.269 166 G HA3 -0.385 3.913 3.960 0.564 0.000 0.269 166 G C 0.829 175.719 174.900 -0.016 0.000 1.289 166 G CA 0.079 45.172 45.100 -0.011 0.000 0.926 166 G HN 0.447 nan 8.290 nan 0.000 0.567 167 I N -0.361 120.225 120.570 0.026 0.000 2.185 167 I HA -0.184 4.324 4.170 0.564 0.000 0.246 167 I C 1.803 177.727 176.117 -0.322 0.000 1.088 167 I CA 2.481 63.689 61.300 -0.154 0.000 1.347 167 I CB -0.050 37.815 38.000 -0.225 0.000 1.041 167 I HN 0.533 nan 8.210 nan 0.000 0.415 168 H N -0.201 118.894 119.070 0.041 0.000 2.524 168 H HA 0.240 5.134 4.556 0.564 0.000 0.297 168 H C 0.444 175.778 175.328 0.010 0.000 1.115 168 H CA -0.257 55.799 56.048 0.014 0.000 1.027 168 H CB 0.138 29.907 29.762 0.012 0.000 1.591 168 H HN 0.119 nan 8.280 nan 0.000 0.543 169 S N 0.807 116.541 115.700 0.056 0.000 2.673 169 S HA -0.009 4.799 4.470 0.564 0.000 0.308 169 S C 1.557 176.187 174.600 0.050 0.000 1.246 169 S CA 0.132 58.351 58.200 0.031 0.000 1.077 169 S CB 0.361 63.551 63.200 -0.018 0.000 0.814 169 S HN 0.631 nan 8.310 nan 0.000 0.503 170 A N 5.340 128.187 122.820 0.045 0.000 1.970 170 A HA 0.080 4.738 4.320 0.564 0.000 0.216 170 A C 2.080 179.703 177.584 0.065 0.000 1.170 170 A CA 1.093 53.160 52.037 0.049 0.000 0.645 170 A CB -0.566 18.451 19.000 0.028 0.000 0.816 170 A HN 0.782 nan 8.150 nan 0.000 0.447 171 V N 0.224 120.167 119.914 0.047 0.000 2.358 171 V HA -0.228 4.230 4.120 0.564 0.000 0.246 171 V C 2.610 178.773 176.094 0.114 0.000 1.047 171 V CA 2.176 64.519 62.300 0.072 0.000 1.035 171 V CB -0.805 31.039 31.823 0.034 0.000 0.658 171 V HN 0.646 nan 8.190 nan 0.000 0.452 172 R N 0.354 120.899 120.500 0.075 0.000 2.081 172 R HA -0.153 4.525 4.340 0.564 0.000 0.235 172 R C 2.307 178.688 176.300 0.136 0.000 1.131 172 R CA 1.646 57.809 56.100 0.106 0.000 0.960 172 R CB -0.430 29.887 30.300 0.027 0.000 0.856 172 R HN 0.480 nan 8.270 nan 0.000 0.436 173 A N 0.031 122.912 122.820 0.101 0.000 1.972 173 A HA -0.234 4.424 4.320 0.564 0.000 0.219 173 A C 1.922 179.558 177.584 0.087 0.000 1.169 173 A CA 1.870 53.962 52.037 0.091 0.000 0.635 173 A CB -0.791 18.256 19.000 0.078 0.000 0.810 173 A HN 0.659 nan 8.150 nan 0.000 0.446 174 H N -0.188 118.891 119.070 0.015 0.000 2.357 174 H HA 0.042 4.936 4.556 0.563 0.000 0.301 174 H C 1.613 176.916 175.328 -0.041 0.000 1.082 174 H CA 1.942 57.987 56.048 -0.005 0.000 1.342 174 H CB -0.257 29.503 29.762 -0.004 0.000 1.389 174 H HN 0.356 nan 8.280 nan 0.000 0.511 175 L N -0.640 120.468 121.223 -0.192 0.000 2.240 175 L HA -0.034 4.645 4.340 0.564 0.000 0.211 175 L C 0.561 177.037 176.870 -0.657 0.000 1.106 175 L CA 0.728 55.315 54.840 -0.422 0.000 0.793 175 L CB 0.001 41.874 42.059 -0.309 0.000 0.927 175 L HN 0.441 nan 8.230 nan 0.000 0.446 176 H N -0.610 118.423 119.070 -0.060 0.000 2.439 176 H HA 0.190 5.085 4.556 0.564 0.000 0.230 176 H C -1.715 173.596 175.328 -0.028 0.000 1.420 176 H CA -1.362 54.660 56.048 -0.044 0.000 1.305 176 H CB 0.540 30.272 29.762 -0.051 0.000 1.667 176 H HN 0.056 nan 8.280 nan 0.000 0.515 177 P HA -0.128 nan 4.420 nan 0.000 0.221 177 P C 0.391 177.711 177.300 0.032 0.000 1.145 177 P CA 1.089 64.198 63.100 0.015 0.000 0.795 177 P CB 0.518 32.206 31.700 -0.019 0.000 0.775 178 D N -0.167 120.259 120.400 0.042 0.000 2.491 178 D HA 0.044 5.022 4.640 0.564 0.000 0.228 178 D C 1.065 177.393 176.300 0.046 0.000 1.183 178 D CA 0.029 54.053 54.000 0.039 0.000 0.827 178 D CB -0.057 40.764 40.800 0.035 0.000 0.989 178 D HN 0.500 nan 8.370 nan 0.000 0.494 179 Q N -0.180 119.653 119.800 0.056 0.000 2.417 179 Q HA 0.212 4.890 4.340 0.564 0.000 0.241 179 Q C 0.299 176.312 176.000 0.021 0.000 1.008 179 Q CA -0.466 55.360 55.803 0.039 0.000 0.901 179 Q CB 1.571 30.333 28.738 0.041 0.000 1.259 179 Q HN -0.107 nan 8.270 nan 0.000 0.489 180 R N 1.343 121.848 120.500 0.009 0.000 2.643 180 R HA 0.210 4.888 4.340 0.564 0.000 0.270 180 R C -2.041 174.261 176.300 0.003 0.000 1.061 180 R CA -1.179 54.924 56.100 0.005 0.000 1.107 180 R CB 0.133 30.433 30.300 -0.001 0.000 0.999 180 R HN 0.634 nan 8.270 nan 0.000 0.460 181 P HA 0.077 nan 4.420 nan 0.000 0.277 181 P C -0.446 176.849 177.300 -0.007 0.000 1.276 181 P CA -0.459 62.643 63.100 0.004 0.000 0.788 181 P CB 0.417 32.119 31.700 0.004 0.000 1.114 182 L N 0.032 121.245 121.223 -0.017 0.000 2.543 182 L HA -0.007 4.671 4.340 0.564 0.000 0.285 182 L C 0.462 177.315 176.870 -0.028 0.000 1.236 182 L CA 0.710 55.524 54.840 -0.043 0.000 0.871 182 L CB -0.204 41.804 42.059 -0.084 0.000 1.121 182 L HN 0.321 nan 8.230 nan 0.000 0.501 183 S N 0.922 116.612 115.700 -0.017 0.000 2.438 183 S HA 0.209 5.017 4.470 0.564 0.000 0.293 183 S C -0.420 174.208 174.600 0.047 0.000 1.141 183 S CA -0.517 57.697 58.200 0.024 0.000 1.080 183 S CB 0.514 63.736 63.200 0.036 0.000 0.978 183 S HN 0.494 nan 8.310 nan 0.000 0.479 184 H N 1.667 120.708 119.070 -0.049 0.000 2.819 184 H HA 0.331 5.225 4.556 0.562 0.000 0.303 184 H C 1.423 176.711 175.328 -0.067 0.000 1.058 184 H CA -0.209 55.784 56.048 -0.092 0.000 1.471 184 H CB 0.564 30.245 29.762 -0.134 0.000 1.480 184 H HN 0.807 nan 8.280 nan 0.000 0.517 185 G N 2.663 111.528 108.800 0.109 0.000 2.776 185 G HA2 0.068 4.366 3.960 0.564 0.000 0.209 185 G HA3 0.068 4.366 3.960 0.564 0.000 0.209 185 G C 1.201 176.064 174.900 -0.062 0.000 1.145 185 G CA 0.289 45.376 45.100 -0.021 0.000 0.791 185 G HN 1.038 nan 8.290 nan 0.000 0.530 186 G N -0.688 108.182 108.800 0.117 0.000 2.143 186 G HA2 -0.231 4.067 3.960 0.564 0.000 0.249 186 G HA3 -0.231 4.067 3.960 0.564 0.000 0.249 186 G C 0.073 174.862 174.900 -0.185 0.000 0.981 186 G CA 0.275 45.255 45.100 -0.199 0.000 0.665 186 G HN 0.332 nan 8.290 nan 0.000 0.528 187 I N 0.878 121.395 120.570 -0.088 0.000 2.545 187 I HA 0.480 4.988 4.170 0.564 0.000 0.292 187 I C 0.173 176.202 176.117 -0.146 0.000 1.040 187 I CA -0.491 60.725 61.300 -0.140 0.000 1.068 187 I CB 1.803 39.689 38.000 -0.190 0.000 1.251 187 I HN -0.024 nan 8.210 nan 0.000 0.424 188 T N 6.928 121.361 114.554 -0.203 0.000 2.794 188 T HA 0.644 5.332 4.350 0.564 0.000 0.280 188 T C 0.035 174.472 174.700 -0.438 0.000 0.987 188 T CA -0.465 61.409 62.100 -0.378 0.000 0.993 188 T CB 1.231 69.807 68.868 -0.486 0.000 0.939 188 T HN 0.348 nan 8.240 nan 0.000 0.449 189 M N 2.764 122.080 119.600 -0.475 0.000 2.383 189 M HA 0.480 5.298 4.480 0.564 0.000 0.325 189 M C -1.146 174.943 176.300 -0.353 0.000 1.092 189 M CA -0.662 54.489 55.300 -0.248 0.000 0.961 189 M CB 2.123 34.697 32.600 -0.044 0.000 1.672 189 M HN 0.416 nan 8.290 nan 0.000 0.438 190 W N 3.156 124.504 121.300 0.080 0.000 2.785 190 W HA 0.640 5.636 4.660 0.560 0.000 0.333 190 W C -0.471 176.036 176.519 -0.021 0.000 1.062 190 W CA -0.593 56.807 57.345 0.091 0.000 1.233 190 W CB 2.163 31.755 29.460 0.219 0.000 1.413 190 W HN 0.661 nan 8.180 nan 0.000 0.489 191 R N 1.190 121.628 120.500 -0.104 0.000 2.710 191 R HA 0.936 5.614 4.340 0.564 0.000 0.270 191 R C -0.598 175.059 176.300 -1.072 0.000 1.021 191 R CA -0.774 54.929 56.100 -0.662 0.000 0.889 191 R CB 1.878 31.970 30.300 -0.347 0.000 1.243 191 R HN 0.562 nan 8.270 nan 0.000 0.464 192 G N 0.106 107.910 108.800 -1.659 0.000 2.340 192 G HA2 0.455 4.753 3.960 0.564 0.000 0.299 192 G HA3 0.455 4.753 3.960 0.564 0.000 0.299 192 G C -1.475 172.796 174.900 -1.049 0.000 1.291 192 G CA -0.182 44.251 45.100 -1.112 0.000 0.841 192 G HN 1.025 nan 8.290 nan 0.000 0.500 193 V N -2.958 116.732 119.914 -0.373 0.000 2.914 193 V HA 0.991 5.449 4.120 0.564 0.000 0.314 193 V C -0.515 175.698 176.094 0.198 0.000 1.084 193 V CA -0.644 61.585 62.300 -0.118 0.000 0.963 193 V CB 1.609 33.371 31.823 -0.103 0.000 1.025 193 V HN 1.072 nan 8.190 nan 0.000 0.432 194 T N 2.436 117.149 114.554 0.266 0.000 2.971 194 T HA 0.447 5.135 4.350 0.564 0.000 0.304 194 T C -0.767 174.124 174.700 0.319 0.000 1.038 194 T CA -0.494 61.795 62.100 0.316 0.000 1.007 194 T CB 1.641 70.756 68.868 0.412 0.000 1.055 194 T HN 0.903 nan 8.240 nan 0.000 0.451 195 E N 1.689 122.041 120.200 0.255 0.000 2.338 195 E HA 0.412 5.101 4.350 0.564 0.000 0.272 195 E C -1.074 175.731 176.600 0.342 0.000 1.029 195 E CA -0.200 56.365 56.400 0.276 0.000 0.872 195 E CB 0.715 30.546 29.700 0.218 0.000 1.015 195 E HN 0.338 nan 8.360 nan 0.000 0.417 196 F N 1.294 121.297 119.950 0.089 0.000 2.540 196 F HA 0.086 4.952 4.527 0.565 0.000 0.317 196 F C 0.999 176.877 175.800 0.130 0.000 1.104 196 F CA -0.978 57.083 58.000 0.101 0.000 0.913 196 F CB 1.709 40.768 39.000 0.099 0.000 1.170 196 F HN 0.461 nan 8.300 nan 0.000 0.450 197 D N 1.751 122.270 120.400 0.198 0.000 2.117 197 D HA -0.076 4.902 4.640 0.564 0.000 0.197 197 D C 0.167 176.601 176.300 0.222 0.000 0.987 197 D CA 1.829 55.927 54.000 0.163 0.000 0.829 197 D CB 0.363 41.219 40.800 0.094 0.000 0.961 197 D HN 0.487 nan 8.370 nan 0.000 0.460 198 R N -1.598 119.091 120.500 0.314 0.000 2.643 198 R HA 0.382 5.060 4.340 0.564 0.000 0.269 198 R C -1.824 174.779 176.300 0.506 0.000 1.037 198 R CA -0.790 55.503 56.100 0.321 0.000 0.894 198 R CB 1.633 32.062 30.300 0.215 0.000 1.238 198 R HN 0.029 nan 8.270 nan 0.000 0.459 199 F N 4.825 124.882 119.950 0.177 0.000 3.034 199 F HA 0.357 5.221 4.527 0.561 0.000 0.371 199 F C 0.096 175.925 175.800 0.048 0.000 1.233 199 F CA -0.465 57.587 58.000 0.086 0.000 1.134 199 F CB 0.098 39.023 39.000 -0.126 0.000 1.495 199 F HN 0.635 nan 8.300 nan 0.000 0.563 200 L N 1.661 122.725 121.223 -0.266 0.000 6.328 200 L HA -0.413 4.265 4.340 0.564 0.000 0.053 200 L C 0.913 177.708 176.870 -0.125 0.000 2.032 200 L CA 1.618 56.281 54.840 -0.296 0.000 1.701 200 L CB -0.607 41.144 42.059 -0.514 0.000 2.706 200 L HN 0.630 nan 8.230 nan 0.000 1.012 201 D N 0.505 120.841 120.400 -0.107 0.000 2.325 201 D HA 0.244 5.222 4.640 0.564 0.000 0.225 201 D C 1.212 177.507 176.300 -0.010 0.000 1.096 201 D CA 0.706 54.681 54.000 -0.042 0.000 0.844 201 D CB 0.390 41.166 40.800 -0.041 0.000 0.925 201 D HN 0.990 nan 8.370 nan 0.000 0.513 202 G N 1.487 110.302 108.800 0.024 0.000 2.162 202 G HA2 -0.348 3.950 3.960 0.564 0.000 0.260 202 G HA3 -0.348 3.950 3.960 0.564 0.000 0.260 202 G C 0.521 175.482 174.900 0.102 0.000 0.976 202 G CA 0.551 45.710 45.100 0.098 0.000 0.655 202 G HN 0.645 nan 8.290 nan 0.000 0.533 203 K N -0.983 119.462 120.400 0.076 0.000 2.972 203 K HA 0.411 5.069 4.320 0.564 0.000 0.187 203 K C -0.401 176.321 176.600 0.203 0.000 1.122 203 K CA -0.253 56.102 56.287 0.113 0.000 1.080 203 K CB 0.397 32.898 32.500 0.001 0.000 0.720 203 K HN 0.132 nan 8.250 nan 0.000 0.429 204 T N 1.920 116.563 114.554 0.148 0.000 2.824 204 T HA 0.369 5.057 4.350 0.564 0.000 0.282 204 T C -0.969 173.822 174.700 0.152 0.000 0.993 204 T CA -0.620 61.548 62.100 0.113 0.000 0.967 204 T CB 1.721 70.582 68.868 -0.010 0.000 0.960 204 T HN 0.322 nan 8.240 nan 0.000 0.441 205 M N 4.451 124.156 119.600 0.175 0.000 2.233 205 M HA 0.528 5.346 4.480 0.564 0.000 0.355 205 M C -1.382 175.080 176.300 0.271 0.000 1.191 205 M CA -0.602 54.862 55.300 0.274 0.000 1.101 205 M CB 0.416 33.121 32.600 0.175 0.000 1.592 205 M HN 0.353 nan 8.290 nan 0.000 0.461 206 I N 5.000 125.803 120.570 0.388 0.000 2.441 206 I HA 0.530 5.038 4.170 0.564 0.000 0.295 206 I C -0.748 175.632 176.117 0.440 0.000 0.994 206 I CA -0.713 60.834 61.300 0.412 0.000 1.144 206 I CB 1.869 40.178 38.000 0.517 0.000 1.314 206 I HN 0.479 nan 8.210 nan 0.000 0.445 207 V N 4.893 125.075 119.914 0.447 0.000 2.789 207 V HA 0.939 5.397 4.120 0.564 0.000 0.311 207 V C -0.275 176.142 176.094 0.538 0.000 1.073 207 V CA -0.608 61.979 62.300 0.480 0.000 0.921 207 V CB 1.901 34.001 31.823 0.461 0.000 1.009 207 V HN 0.912 nan 8.190 nan 0.000 0.426 208 A N 3.881 127.015 122.820 0.523 0.000 2.604 208 A HA 0.926 5.585 4.320 0.564 0.000 0.295 208 A C -1.304 176.612 177.584 0.553 0.000 1.067 208 A CA -0.672 51.633 52.037 0.447 0.000 0.683 208 A CB 2.099 21.324 19.000 0.374 0.000 1.281 208 A HN 1.012 nan 8.150 nan 0.000 0.407 209 N N 0.599 119.543 118.700 0.406 0.000 2.598 209 N HA 0.489 5.567 4.740 0.564 0.000 0.263 209 N C -1.984 173.646 175.510 0.201 0.000 1.254 209 N CA -0.400 52.922 53.050 0.453 0.000 0.863 209 N CB 1.934 40.694 38.487 0.455 0.000 1.586 209 N HN 0.639 nan 8.380 nan 0.000 0.491 210 D N -1.197 119.368 120.400 0.275 0.000 2.487 210 D HA 0.151 5.129 4.640 0.564 0.000 0.262 210 D C 0.982 177.341 176.300 0.098 0.000 1.130 210 D CA -0.562 53.464 54.000 0.044 0.000 1.038 210 D CB 0.678 41.518 40.800 0.066 0.000 1.142 210 D HN 0.681 nan 8.370 nan 0.000 0.575 211 E N -1.224 118.907 120.200 -0.116 0.000 2.401 211 E HA -0.232 4.456 4.350 0.564 0.000 0.199 211 E C 0.495 177.029 176.600 -0.109 0.000 1.023 211 E CA 0.916 57.227 56.400 -0.148 0.000 0.859 211 E CB -0.432 29.105 29.700 -0.272 0.000 0.780 211 E HN 0.438 nan 8.360 nan 0.000 0.523 212 H N -0.747 118.450 119.070 0.211 0.000 2.529 212 H HA 0.005 4.902 4.556 0.569 0.000 0.277 212 H C -0.049 175.499 175.328 0.367 0.000 1.004 212 H CA 0.302 56.489 56.048 0.231 0.000 1.167 212 H CB -0.389 29.493 29.762 0.200 0.000 1.445 212 H HN 0.362 nan 8.280 nan 0.000 0.554 213 W N 2.072 123.492 121.300 0.200 0.000 4.706 213 W HA -0.259 4.725 4.660 0.540 0.000 0.366 213 W C -1.295 175.356 176.519 0.220 0.000 1.382 213 W CA 0.125 57.594 57.345 0.207 0.000 0.832 213 W CB -1.455 28.129 29.460 0.207 0.000 2.504 213 W HN 0.024 nan 8.180 nan 0.000 1.403 214 S N 1.364 117.186 115.700 0.203 0.000 2.480 214 S HA 0.625 5.433 4.470 0.564 0.000 0.286 214 S C 0.065 174.765 174.600 0.167 0.000 1.180 214 S CA -0.409 57.791 58.200 0.000 0.000 1.075 214 S CB 1.694 64.754 63.200 -0.233 0.000 0.996 214 S HN 0.220 nan 8.310 nan 0.000 0.487 215 R N 1.278 121.837 120.500 0.098 0.000 2.778 215 R HA 0.697 5.375 4.340 0.564 0.000 0.277 215 R C -1.368 175.135 176.300 0.338 0.000 0.977 215 R CA -0.889 55.332 56.100 0.201 0.000 0.950 215 R CB 1.477 31.702 30.300 -0.124 0.000 1.165 215 R HN 0.431 nan 8.270 nan 0.000 0.474 216 L N 1.379 122.825 121.223 0.372 0.000 2.408 216 L HA 0.595 5.274 4.340 0.564 0.000 0.268 216 L C -1.647 175.405 176.870 0.304 0.000 0.986 216 L CA -0.611 54.375 54.840 0.243 0.000 0.820 216 L CB 2.366 44.533 42.059 0.181 0.000 1.303 216 L HN 0.355 nan 8.230 nan 0.000 0.411 217 V N 4.027 124.107 119.914 0.276 0.000 2.577 217 V HA 0.956 5.414 4.120 0.564 0.000 0.303 217 V C -0.467 175.833 176.094 0.344 0.000 1.042 217 V CA -0.080 62.424 62.300 0.340 0.000 0.872 217 V CB 1.526 33.545 31.823 0.326 0.000 0.998 217 V HN 1.041 nan 8.190 nan 0.000 0.423 218 A N 4.980 128.042 122.820 0.405 0.000 2.455 218 A HA 1.011 5.669 4.320 0.564 0.000 0.300 218 A C -1.501 176.325 177.584 0.403 0.000 1.040 218 A CA -0.569 51.635 52.037 0.277 0.000 0.697 218 A CB 1.738 20.889 19.000 0.251 0.000 1.265 218 A HN 1.532 nan 8.150 nan 0.000 0.407 219 Y N -0.840 119.543 120.300 0.137 0.000 2.521 219 Y HA 0.686 5.573 4.550 0.561 0.000 0.328 219 Y C -3.493 172.464 175.900 0.096 0.000 1.151 219 Y CA -2.650 55.564 58.100 0.189 0.000 1.054 219 Y CB 0.753 39.312 38.460 0.165 0.000 1.338 219 Y HN 0.402 nan 8.280 nan 0.000 0.453 220 P HA 0.304 nan 4.420 nan 0.000 0.271 220 P C 0.470 177.881 177.300 0.185 0.000 1.218 220 P CA -0.047 63.145 63.100 0.154 0.000 0.780 220 P CB 0.836 32.664 31.700 0.215 0.000 0.901 221 I N -1.798 118.817 120.570 0.076 0.000 4.541 221 I HA 0.322 4.830 4.170 0.564 0.000 0.337 221 I C 0.013 176.171 176.117 0.068 0.000 1.338 221 I CA 0.034 61.398 61.300 0.107 0.000 1.244 221 I CB 0.657 38.695 38.000 0.062 0.000 1.417 221 I HN 0.089 nan 8.210 nan 0.000 0.501 222 S N 1.500 117.217 115.700 0.029 0.000 2.566 222 S HA 0.721 5.529 4.470 0.564 0.000 0.324 222 S C 1.069 175.739 174.600 0.116 0.000 1.081 222 S CA 0.138 58.367 58.200 0.050 0.000 1.105 222 S CB 1.625 64.795 63.200 -0.050 0.000 0.981 222 S HN 0.382 nan 8.310 nan 0.000 0.464 223 A N 5.256 128.133 122.820 0.094 0.000 1.969 223 A HA 0.036 4.694 4.320 0.564 0.000 0.218 223 A C 2.367 180.010 177.584 0.099 0.000 1.169 223 A CA 1.703 53.793 52.037 0.088 0.000 0.635 223 A CB -0.982 18.047 19.000 0.048 0.000 0.810 223 A HN 1.013 nan 8.150 nan 0.000 0.445 224 R N -0.632 119.936 120.500 0.114 0.000 2.073 224 R HA -0.182 4.496 4.340 0.564 0.000 0.234 224 R C 2.015 178.373 176.300 0.097 0.000 1.134 224 R CA 2.224 58.377 56.100 0.088 0.000 0.952 224 R CB -1.636 28.711 30.300 0.077 0.000 0.850 224 R HN 0.778 nan 8.270 nan 0.000 0.433 225 H N 0.151 119.243 119.070 0.037 0.000 2.353 225 H HA 0.192 5.087 4.556 0.565 0.000 0.300 225 H C 2.566 177.929 175.328 0.059 0.000 1.090 225 H CA 1.790 57.869 56.048 0.052 0.000 1.327 225 H CB -0.335 29.468 29.762 0.069 0.000 1.383 225 H HN 0.601 nan 8.280 nan 0.000 0.508 226 A N 0.825 123.762 122.820 0.195 0.000 1.978 226 A HA -0.121 4.537 4.320 0.564 0.000 0.220 226 A C 2.500 180.135 177.584 0.085 0.000 1.170 226 A CA 1.443 53.558 52.037 0.130 0.000 0.636 226 A CB -1.042 18.024 19.000 0.111 0.000 0.810 226 A HN 0.476 nan 8.150 nan 0.000 0.448 227 A N -0.311 122.551 122.820 0.069 0.000 2.131 227 A HA -0.139 4.519 4.320 0.564 0.000 0.220 227 A C 1.545 179.148 177.584 0.032 0.000 1.158 227 A CA 1.543 53.604 52.037 0.041 0.000 0.665 227 A CB -0.338 18.678 19.000 0.027 0.000 0.795 227 A HN 0.670 nan 8.150 nan 0.000 0.460 228 E N -1.902 118.321 120.200 0.038 0.000 2.558 228 E HA 0.350 5.038 4.350 0.564 0.000 0.205 228 E C 0.900 177.530 176.600 0.050 0.000 1.006 228 E CA 0.122 56.540 56.400 0.030 0.000 0.961 228 E CB 0.218 29.922 29.700 0.007 0.000 1.044 228 E HN 0.630 nan 8.360 nan 0.000 0.465 229 G N 2.092 110.931 108.800 0.065 0.000 2.162 229 G HA2 -0.317 3.981 3.960 0.564 0.000 0.260 229 G HA3 -0.317 3.981 3.960 0.564 0.000 0.260 229 G C 0.284 175.251 174.900 0.112 0.000 0.976 229 G CA 0.586 45.732 45.100 0.077 0.000 0.655 229 G HN 0.171 nan 8.290 nan 0.000 0.533 230 K N -0.307 120.172 120.400 0.133 0.000 2.210 230 K HA 0.747 5.405 4.320 0.564 0.000 0.236 230 K C -0.254 176.492 176.600 0.242 0.000 1.016 230 K CA -0.111 56.289 56.287 0.189 0.000 0.913 230 K CB 1.853 34.458 32.500 0.175 0.000 1.141 230 K HN 0.275 nan 8.250 nan 0.000 0.462 231 S N 0.685 116.556 115.700 0.285 0.000 2.540 231 S HA 0.376 5.184 4.470 0.564 0.000 0.275 231 S C -1.858 172.815 174.600 0.122 0.000 1.123 231 S CA -0.838 57.495 58.200 0.221 0.000 0.907 231 S CB 0.992 64.328 63.200 0.227 0.000 1.081 231 S HN 0.416 nan 8.310 nan 0.000 0.476 232 L N 5.766 126.917 121.223 -0.119 0.000 2.272 232 L HA 0.606 5.284 4.340 0.564 0.000 0.284 232 L C -1.042 175.732 176.870 -0.161 0.000 1.045 232 L CA -0.287 54.391 54.840 -0.270 0.000 0.842 232 L CB 0.903 42.573 42.059 -0.650 0.000 1.224 232 L HN 0.522 nan 8.230 nan 0.000 0.430 233 V N 5.792 125.611 119.914 -0.158 0.000 2.408 233 V HA 0.241 4.699 4.120 0.564 0.000 0.267 233 V C 0.598 176.564 176.094 -0.214 0.000 1.047 233 V CA -0.528 61.587 62.300 -0.309 0.000 0.937 233 V CB 0.759 32.117 31.823 -0.775 0.000 0.999 233 V HN 0.799 nan 8.190 nan 0.000 0.472 234 N N 6.200 124.684 118.700 -0.361 0.000 2.529 234 N HA 0.298 5.377 4.740 0.564 0.000 0.278 234 N C -1.015 174.262 175.510 -0.388 0.000 1.146 234 N CA -0.443 52.309 53.050 -0.497 0.000 0.980 234 N CB 1.121 39.132 38.487 -0.793 0.000 1.124 234 N HN 0.812 nan 8.380 nan 0.000 0.458 235 W N 1.972 123.088 121.300 -0.306 0.000 3.127 235 W HA 0.618 5.614 4.660 0.560 0.000 0.330 235 W C -2.104 174.344 176.519 -0.119 0.000 1.187 235 W CA -0.881 56.342 57.345 -0.203 0.000 1.198 235 W CB 0.395 29.747 29.460 -0.180 0.000 1.408 235 W HN -0.010 nan 8.180 nan 0.000 0.529 236 V N 2.218 122.287 119.914 0.258 0.000 2.623 236 V HA 0.355 4.813 4.120 0.564 0.000 0.304 236 V C -0.597 175.658 176.094 0.269 0.000 1.054 236 V CA -0.428 61.994 62.300 0.204 0.000 0.882 236 V CB 1.528 33.426 31.823 0.125 0.000 1.002 236 V HN 0.723 nan 8.190 nan 0.000 0.424 237 C N 6.153 125.646 119.300 0.321 0.000 2.322 237 C HA 0.742 5.540 4.460 0.564 0.000 0.324 237 C C 0.074 175.274 174.990 0.350 0.000 1.284 237 C CA -0.587 58.581 59.018 0.250 0.000 1.606 237 C CB 0.720 28.520 27.740 0.100 0.000 2.251 237 C HN 0.851 nan 8.230 nan 0.000 0.502 238 M N 3.575 123.329 119.600 0.257 0.000 2.190 238 M HA 0.600 5.419 4.480 0.564 0.000 0.312 238 M C -0.963 175.344 176.300 0.012 0.000 0.990 238 M CA -0.242 55.113 55.300 0.091 0.000 0.927 238 M CB 1.700 34.270 32.600 -0.050 0.000 1.571 238 M HN 0.336 nan 8.290 nan 0.000 0.427 239 V N 4.015 123.917 119.914 -0.019 0.000 2.789 239 V HA 0.507 4.965 4.120 0.564 0.000 0.311 239 V C -2.429 173.570 176.094 -0.159 0.000 1.073 239 V CA -2.036 60.160 62.300 -0.173 0.000 0.921 239 V CB 2.352 33.915 31.823 -0.434 0.000 1.009 239 V HN 0.601 nan 8.190 nan 0.000 0.426 240 P HA 0.032 nan 4.420 nan 0.000 0.261 240 P C 0.918 178.140 177.300 -0.129 0.000 1.183 240 P CA 0.334 63.408 63.100 -0.042 0.000 0.761 240 P CB 0.572 32.396 31.700 0.207 0.000 0.785 241 S N 3.528 119.112 115.700 -0.193 0.000 2.419 241 S HA -0.221 4.587 4.470 0.564 0.000 0.235 241 S C 1.878 176.385 174.600 -0.155 0.000 1.019 241 S CA 1.047 59.138 58.200 -0.182 0.000 0.982 241 S CB -1.060 61.977 63.200 -0.272 0.000 0.789 241 S HN 0.452 nan 8.310 nan 0.000 0.490 242 A N 1.588 124.295 122.820 -0.189 0.000 2.024 242 A HA 0.305 4.963 4.320 0.564 0.000 0.220 242 A C 2.379 179.994 177.584 0.052 0.000 1.164 242 A CA 1.526 53.513 52.037 -0.084 0.000 0.643 242 A CB -1.110 17.851 19.000 -0.066 0.000 0.806 242 A HN 0.877 nan 8.150 nan 0.000 0.451 243 A N -1.103 121.771 122.820 0.090 0.000 2.081 243 A HA 0.290 4.948 4.320 0.564 0.000 0.214 243 A C 1.924 179.672 177.584 0.273 0.000 1.158 243 A CA 1.263 53.423 52.037 0.205 0.000 0.724 243 A CB -0.165 18.991 19.000 0.259 0.000 0.826 243 A HN 0.340 nan 8.150 nan 0.000 0.463 244 V N -1.249 118.775 119.914 0.182 0.000 2.795 244 V HA 0.400 4.859 4.120 0.564 0.000 0.243 244 V C 1.482 177.662 176.094 0.142 0.000 1.069 244 V CA 0.862 63.307 62.300 0.242 0.000 1.089 244 V CB -1.158 30.791 31.823 0.211 0.000 0.756 244 V HN 1.064 nan 8.190 nan 0.000 0.471 245 G N 0.316 109.149 108.800 0.056 0.000 2.698 245 G HA2 -0.250 4.048 3.960 0.564 0.000 0.225 245 G HA3 -0.250 4.048 3.960 0.564 0.000 0.225 245 G C -0.373 174.529 174.900 0.004 0.000 1.345 245 G CA 0.018 45.132 45.100 0.024 0.000 0.871 245 G HN 0.519 nan 8.290 nan 0.000 0.540 246 Q N -0.309 119.490 119.800 -0.002 0.000 2.293 246 Q HA 0.612 5.290 4.340 0.564 0.000 0.263 246 Q C 1.913 177.916 176.000 0.004 0.000 1.002 246 Q CA 0.614 56.411 55.803 -0.010 0.000 0.910 246 Q CB 0.857 29.586 28.738 -0.016 0.000 1.185 246 Q HN 1.788 nan 8.270 nan 0.000 0.401 247 L N 2.433 123.646 121.223 -0.017 0.000 2.034 247 L HA 0.175 4.853 4.340 0.564 0.000 0.203 247 L C 0.999 177.857 176.870 -0.020 0.000 1.074 247 L CA 2.586 57.414 54.840 -0.019 0.000 0.748 247 L CB -1.673 40.328 42.059 -0.097 0.000 0.905 247 L HN 0.916 nan 8.230 nan 0.000 0.439 248 D N -4.077 116.295 120.400 -0.046 0.000 2.744 248 D HA 0.505 5.484 4.640 0.564 0.000 0.304 248 D C 0.895 177.168 176.300 -0.045 0.000 1.179 248 D CA 0.638 54.613 54.000 -0.040 0.000 1.024 248 D CB 0.200 40.970 40.800 -0.051 0.000 1.453 248 D HN 0.616 nan 8.370 nan 0.000 0.529 249 N N -1.124 117.552 118.700 -0.041 0.000 2.333 249 N HA 0.366 5.444 4.740 0.564 0.000 0.178 249 N C 0.698 176.176 175.510 -0.053 0.000 1.018 249 N CA 1.861 54.887 53.050 -0.040 0.000 0.882 249 N CB 0.276 38.742 38.487 -0.034 0.000 0.984 249 N HN 0.691 nan 8.380 nan 0.000 0.434 250 E N -1.771 118.390 120.200 -0.065 0.000 2.383 250 E HA 0.688 5.376 4.350 0.564 0.000 0.275 250 E C -1.387 175.161 176.600 -0.086 0.000 0.918 250 E CA -0.494 55.866 56.400 -0.067 0.000 0.764 250 E CB 1.902 31.555 29.700 -0.079 0.000 1.252 250 E HN 0.454 nan 8.360 nan 0.000 0.449 251 A N 3.037 125.797 122.820 -0.101 0.000 2.450 251 A HA 0.414 5.072 4.320 0.564 0.000 0.255 251 A C -0.518 177.054 177.584 -0.019 0.000 1.096 251 A CA 0.179 52.083 52.037 -0.222 0.000 0.778 251 A CB 0.165 18.892 19.000 -0.454 0.000 1.031 251 A HN 0.476 nan 8.150 nan 0.000 0.494 252 D N 1.718 122.116 120.400 -0.005 0.000 2.863 252 D HA 0.221 5.199 4.640 0.564 0.000 0.245 252 D C -0.012 176.340 176.300 0.086 0.000 1.211 252 D CA -0.512 53.528 54.000 0.066 0.000 0.888 252 D CB 0.906 41.737 40.800 0.052 0.000 1.483 252 D HN 0.591 nan 8.370 nan 0.000 0.533 253 W N 2.298 123.646 121.300 0.080 0.000 2.699 253 W HA 0.106 5.102 4.660 0.561 0.000 0.249 253 W C 1.478 177.946 176.519 -0.086 0.000 1.280 253 W CA -0.089 57.193 57.345 -0.104 0.000 1.345 253 W CB 0.329 29.701 29.460 -0.147 0.000 1.128 253 W HN 0.350 nan 8.180 nan 0.000 0.642 254 N N 0.422 119.229 118.700 0.178 0.000 2.599 254 N HA 0.115 5.194 4.740 0.564 0.000 0.309 254 N C -0.669 174.883 175.510 0.070 0.000 1.743 254 N CA -0.306 52.804 53.050 0.099 0.000 0.918 254 N CB 0.128 38.664 38.487 0.082 0.000 1.339 254 N HN -0.180 nan 8.380 nan 0.000 0.493 255 R N 1.121 121.661 120.500 0.067 0.000 2.229 255 R HA 0.224 4.902 4.340 0.564 0.000 0.332 255 R C -0.809 175.523 176.300 0.054 0.000 0.989 255 R CA -0.364 55.766 56.100 0.050 0.000 0.842 255 R CB 0.301 30.623 30.300 0.037 0.000 1.119 255 R HN 0.151 nan 8.270 nan 0.000 0.456 256 D N 2.366 122.800 120.400 0.057 0.000 2.443 256 D HA 0.182 5.160 4.640 0.564 0.000 0.239 256 D C 0.169 176.534 176.300 0.109 0.000 1.136 256 D CA 0.782 54.827 54.000 0.075 0.000 0.879 256 D CB 1.357 42.197 40.800 0.066 0.000 1.195 256 D HN 0.709 nan 8.370 nan 0.000 0.443 257 G N 1.321 110.220 108.800 0.163 0.000 2.667 257 G HA2 0.555 4.853 3.960 0.564 0.000 0.310 257 G HA3 0.555 4.853 3.960 0.564 0.000 0.310 257 G C -0.437 174.603 174.900 0.232 0.000 1.259 257 G CA -0.575 44.688 45.100 0.271 0.000 1.019 257 G HN 0.250 nan 8.290 nan 0.000 0.496 258 R N -0.011 120.644 120.500 0.258 0.000 2.534 258 R HA 0.271 4.949 4.340 0.564 0.000 0.301 258 R C 0.688 177.012 176.300 0.041 0.000 0.961 258 R CA -0.881 55.298 56.100 0.132 0.000 0.871 258 R CB 1.896 32.263 30.300 0.113 0.000 1.170 258 R HN 0.413 nan 8.270 nan 0.000 0.446 259 L N 3.593 124.817 121.223 0.001 0.000 2.079 259 L HA -0.193 4.485 4.340 0.564 0.000 0.210 259 L C 1.969 178.757 176.870 -0.135 0.000 1.081 259 L CA 2.093 56.883 54.840 -0.083 0.000 0.752 259 L CB -0.310 41.710 42.059 -0.065 0.000 0.896 259 L HN 0.766 nan 8.230 nan 0.000 0.433 260 E N -2.119 118.032 120.200 -0.082 0.000 2.338 260 E HA -0.208 4.480 4.350 0.564 0.000 0.197 260 E C 1.083 177.617 176.600 -0.109 0.000 1.007 260 E CA 1.182 57.526 56.400 -0.092 0.000 0.849 260 E CB -0.352 29.317 29.700 -0.051 0.000 0.774 260 E HN 0.538 nan 8.360 nan 0.000 0.506 261 D N 0.729 121.073 120.400 -0.093 0.000 2.216 261 D HA -0.055 4.923 4.640 0.564 0.000 0.208 261 D C 1.950 178.069 176.300 -0.302 0.000 0.960 261 D CA 0.710 54.689 54.000 -0.036 0.000 0.861 261 D CB 0.429 41.379 40.800 0.250 0.000 0.985 261 D HN 0.156 nan 8.370 nan 0.000 0.493 262 V N 0.518 120.017 119.914 -0.692 0.000 2.575 262 V HA -0.026 4.432 4.120 0.564 0.000 0.242 262 V C 2.198 178.141 176.094 -0.252 0.000 1.045 262 V CA 0.463 62.229 62.300 -0.890 0.000 1.065 262 V CB -0.035 30.967 31.823 -1.368 0.000 0.717 262 V HN 0.003 nan 8.190 nan 0.000 0.467 263 L N 1.574 122.637 121.223 -0.266 0.000 2.043 263 L HA -0.066 4.612 4.340 0.564 0.000 0.212 263 L C -0.279 176.499 176.870 -0.153 0.000 1.075 263 L CA 2.728 57.461 54.840 -0.178 0.000 0.752 263 L CB -1.767 40.175 42.059 -0.195 0.000 0.891 263 L HN 0.267 nan 8.230 nan 0.000 0.432 264 P HA -0.186 nan 4.420 nan 0.000 0.217 264 P C 1.353 178.392 177.300 -0.435 0.000 1.148 264 P CA 1.581 64.454 63.100 -0.379 0.000 0.828 264 P CB -0.162 31.222 31.700 -0.527 0.000 0.783 265 F N -2.971 116.835 119.950 -0.239 0.000 2.407 265 F HA 0.039 4.904 4.527 0.563 0.000 0.299 265 F C 1.411 176.759 175.800 -0.754 0.000 1.097 265 F CA 0.995 58.727 58.000 -0.447 0.000 1.422 265 F CB -0.741 37.928 39.000 -0.551 0.000 1.067 265 F HN -0.122 nan 8.300 nan 0.000 0.539 266 F N -1.508 118.273 119.950 -0.282 0.000 2.688 266 F HA 0.420 5.281 4.527 0.557 0.000 0.310 266 F C 1.805 177.445 175.800 -0.268 0.000 1.098 266 F CA -0.097 57.536 58.000 -0.611 0.000 1.228 266 F CB -0.749 37.720 39.000 -0.886 0.000 1.042 266 F HN -0.115 nan 8.300 nan 0.000 0.557 267 A N -0.306 122.493 122.820 -0.035 0.000 2.067 267 A HA -0.122 4.536 4.320 0.564 0.000 0.219 267 A C 1.637 179.256 177.584 0.059 0.000 1.158 267 A CA 1.725 53.752 52.037 -0.017 0.000 0.661 267 A CB -0.350 18.607 19.000 -0.072 0.000 0.801 267 A HN 0.181 nan 8.150 nan 0.000 0.452 268 D N -2.111 118.377 120.400 0.145 0.000 2.349 268 D HA 0.056 5.034 4.640 0.564 0.000 0.214 268 D C -0.439 176.028 176.300 0.279 0.000 1.063 268 D CA -0.128 53.979 54.000 0.178 0.000 0.847 268 D CB -0.020 40.877 40.800 0.161 0.000 0.933 268 D HN 0.481 nan 8.370 nan 0.000 0.513 269 W N 1.598 122.910 121.300 0.019 0.000 2.190 269 W HA 0.280 5.285 4.660 0.575 0.000 0.330 269 W C 0.542 177.048 176.519 -0.022 0.000 1.299 269 W CA -0.284 57.072 57.345 0.018 0.000 1.215 269 W CB 0.563 30.058 29.460 0.057 0.000 1.147 269 W HN -0.244 nan 8.180 nan 0.000 0.563 270 D N 3.297 123.773 120.400 0.127 0.000 2.337 270 D HA 0.135 5.113 4.640 0.564 0.000 0.238 270 D C -0.179 176.124 176.300 0.004 0.000 1.331 270 D CA -0.190 53.841 54.000 0.052 0.000 0.967 270 D CB 0.463 41.285 40.800 0.035 0.000 1.382 270 D HN 0.363 nan 8.370 nan 0.000 0.549 271 L N 2.274 123.484 121.223 -0.021 0.000 2.627 271 L HA 0.281 4.959 4.340 0.564 0.000 0.232 271 L C 1.900 178.733 176.870 -0.062 0.000 1.150 271 L CA 0.339 55.142 54.840 -0.061 0.000 0.917 271 L CB -0.422 41.571 42.059 -0.110 0.000 1.104 271 L HN 0.624 nan 8.230 nan 0.000 0.445 272 G N 1.590 110.391 108.800 0.000 0.000 3.181 272 G HA2 -0.383 3.915 3.960 0.564 0.000 0.322 272 G HA3 -0.383 3.915 3.960 0.564 0.000 0.322 272 G C 0.776 175.741 174.900 0.107 0.000 1.246 272 G CA 0.522 45.672 45.100 0.083 0.000 0.989 272 G HN 0.520 nan 8.290 nan 0.000 0.607 273 W N 0.110 121.504 121.300 0.157 0.000 2.364 273 W HA 0.314 5.303 4.660 0.547 0.000 0.281 273 W C 0.761 177.467 176.519 0.312 0.000 1.219 273 W CA 1.121 58.575 57.345 0.182 0.000 1.220 273 W CB -0.695 28.847 29.460 0.137 0.000 1.127 273 W HN 0.324 nan 8.180 nan 0.000 0.556 274 F N 3.517 122.926 119.950 -0.902 0.000 2.388 274 F HA 0.331 5.191 4.527 0.555 0.000 0.358 274 F C -0.589 175.025 175.800 -0.311 0.000 1.122 274 F CA -2.431 55.104 58.000 -0.774 0.000 1.056 274 F CB 0.518 38.629 39.000 -1.482 0.000 1.155 274 F HN -0.294 nan 8.300 nan 0.000 0.461 275 D N 6.652 127.046 120.400 -0.009 0.000 2.441 275 D HA 0.076 5.054 4.640 0.564 0.000 0.221 275 D C 1.262 177.343 176.300 -0.366 0.000 1.156 275 D CA 0.093 54.001 54.000 -0.153 0.000 0.896 275 D CB 0.500 41.275 40.800 -0.043 0.000 1.028 275 D HN 0.763 nan 8.370 nan 0.000 0.509 276 I N 3.764 124.055 120.570 -0.465 0.000 2.394 276 I HA -0.151 4.357 4.170 0.564 0.000 0.251 276 I C 2.242 178.107 176.117 -0.420 0.000 1.136 276 I CA 0.648 61.615 61.300 -0.554 0.000 1.425 276 I CB 0.195 37.928 38.000 -0.446 0.000 1.079 276 I HN 0.271 nan 8.210 nan 0.000 0.425 277 R N 0.683 121.021 120.500 -0.270 0.000 2.096 277 R HA -0.252 4.426 4.340 0.564 0.000 0.235 277 R C 1.990 178.150 176.300 -0.233 0.000 1.127 277 R CA 2.232 58.194 56.100 -0.229 0.000 0.968 277 R CB -0.292 29.923 30.300 -0.142 0.000 0.861 277 R HN 0.467 nan 8.270 nan 0.000 0.440 278 D N -0.254 120.024 120.400 -0.204 0.000 2.097 278 D HA -0.195 4.783 4.640 0.564 0.000 0.195 278 D C 1.872 178.049 176.300 -0.206 0.000 0.989 278 D CA 1.083 54.974 54.000 -0.183 0.000 0.827 278 D CB -0.046 40.658 40.800 -0.159 0.000 0.966 278 D HN 0.186 nan 8.370 nan 0.000 0.456 279 L N 0.186 121.279 121.223 -0.217 0.000 2.013 279 L HA -0.150 4.528 4.340 0.564 0.000 0.212 279 L C 2.078 178.652 176.870 -0.493 0.000 1.073 279 L CA 1.696 56.405 54.840 -0.218 0.000 0.753 279 L CB -0.488 41.350 42.059 -0.369 0.000 0.890 279 L HN 0.236 nan 8.230 nan 0.000 0.432 280 L N -1.800 119.046 121.223 -0.629 0.000 2.068 280 L HA -0.116 4.563 4.340 0.564 0.000 0.204 280 L C 2.348 179.026 176.870 -0.320 0.000 1.076 280 L CA 1.444 55.869 54.840 -0.692 0.000 0.753 280 L CB -1.095 40.540 42.059 -0.707 0.000 0.910 280 L HN 0.219 nan 8.230 nan 0.000 0.439 281 T N -0.226 114.183 114.554 -0.242 0.000 2.788 281 T HA -0.154 4.534 4.350 0.564 0.000 0.268 281 T C 1.691 176.342 174.700 -0.082 0.000 1.044 281 T CA 1.236 63.252 62.100 -0.141 0.000 1.139 281 T CB -0.174 68.616 68.868 -0.130 0.000 0.867 281 T HN 0.282 nan 8.240 nan 0.000 0.454 282 R N 2.098 122.548 120.500 -0.083 0.000 2.391 282 R HA 0.145 4.823 4.340 0.564 0.000 0.249 282 R C 0.516 176.842 176.300 0.043 0.000 0.957 282 R CA -0.309 55.772 56.100 -0.032 0.000 1.093 282 R CB -0.152 30.107 30.300 -0.067 0.000 1.156 282 R HN 0.570 nan 8.270 nan 0.000 0.526 283 N N 0.950 119.702 118.700 0.086 0.000 2.345 283 N HA -0.123 4.955 4.740 0.564 0.000 0.243 283 N C 0.258 175.862 175.510 0.156 0.000 1.246 283 N CA 0.287 53.473 53.050 0.227 0.000 0.863 283 N CB 0.941 39.654 38.487 0.377 0.000 1.096 283 N HN 0.021 nan 8.380 nan 0.000 0.446 284 Q N 0.308 120.201 119.800 0.155 0.000 2.269 284 Q HA 0.185 4.863 4.340 0.564 0.000 0.201 284 Q C 0.525 176.576 176.000 0.085 0.000 0.946 284 Q CA 0.695 56.558 55.803 0.100 0.000 0.877 284 Q CB -0.026 28.766 28.738 0.089 0.000 0.963 284 Q HN 0.760 nan 8.270 nan 0.000 0.472 285 L N -3.708 117.572 121.223 0.096 0.000 2.794 285 L HA 0.570 5.248 4.340 0.564 0.000 0.261 285 L C -1.518 175.399 176.870 0.078 0.000 0.989 285 L CA -0.868 54.014 54.840 0.070 0.000 0.900 285 L CB 1.482 43.557 42.059 0.026 0.000 1.473 285 L HN -0.226 nan 8.230 nan 0.000 0.414 286 I N 2.390 123.016 120.570 0.095 0.000 2.499 286 I HA 0.532 5.040 4.170 0.564 0.000 0.288 286 I C -1.352 174.823 176.117 0.096 0.000 1.048 286 I CA -0.646 60.732 61.300 0.129 0.000 1.062 286 I CB 2.108 40.276 38.000 0.281 0.000 1.238 286 I HN 0.374 nan 8.210 nan 0.000 0.426 287 L N 5.856 127.103 121.223 0.040 0.000 2.346 287 L HA 0.498 5.176 4.340 0.564 0.000 0.274 287 L C -0.316 176.596 176.870 0.069 0.000 1.007 287 L CA -0.490 54.375 54.840 0.042 0.000 0.818 287 L CB 1.968 44.011 42.059 -0.027 0.000 1.284 287 L HN 0.595 nan 8.230 nan 0.000 0.424 288 Q N 2.017 121.837 119.800 0.033 0.000 2.306 288 Q HA 0.708 5.386 4.340 0.564 0.000 0.265 288 Q C -1.737 174.219 176.000 -0.073 0.000 1.022 288 Q CA -0.829 54.895 55.803 -0.132 0.000 0.853 288 Q CB 2.682 31.332 28.738 -0.147 0.000 1.327 288 Q HN 0.500 nan 8.270 nan 0.000 0.449 289 Y N 1.428 121.504 120.300 -0.372 0.000 2.424 289 Y HA 0.361 5.248 4.550 0.562 0.000 0.323 289 Y C -3.034 172.620 175.900 -0.409 0.000 1.174 289 Y CA -1.817 56.070 58.100 -0.356 0.000 1.060 289 Y CB 2.356 40.627 38.460 -0.316 0.000 1.314 289 Y HN 0.609 nan 8.280 nan 0.000 0.439 290 P HA 0.193 nan 4.420 nan 0.000 0.286 290 P C -0.478 176.214 177.300 -1.013 0.000 1.269 290 P CA -0.379 62.217 63.100 -0.840 0.000 0.787 290 P CB 1.407 32.607 31.700 -0.833 0.000 0.920 291 M N 4.859 124.075 119.600 -0.641 0.000 2.685 291 M HA 0.108 4.926 4.480 0.564 0.000 0.316 291 M C -0.296 175.768 176.300 -0.393 0.000 1.523 291 M CA -0.080 54.972 55.300 -0.412 0.000 1.472 291 M CB -0.600 31.770 32.600 -0.383 0.000 1.525 291 M HN 0.155 nan 8.290 nan 0.000 0.471 292 V N 1.994 121.722 119.914 -0.311 0.000 2.994 292 V HA 0.868 5.327 4.120 0.564 0.000 0.318 292 V C -0.710 175.454 176.094 0.116 0.000 1.085 292 V CA -0.747 61.466 62.300 -0.144 0.000 0.998 292 V CB 1.940 33.550 31.823 -0.354 0.000 1.063 292 V HN 0.806 nan 8.190 nan 0.000 0.447 293 D N 1.008 121.450 120.400 0.070 0.000 2.825 293 D HA 0.543 5.521 4.640 0.564 0.000 0.327 293 D C -0.903 175.373 176.300 -0.040 0.000 1.277 293 D CA -0.960 53.026 54.000 -0.024 0.000 0.950 293 D CB 1.647 42.303 40.800 -0.239 0.000 1.438 293 D HN 0.663 nan 8.370 nan 0.000 0.526 294 R N -0.579 119.888 120.500 -0.055 0.000 2.744 294 R HA 0.413 5.091 4.340 0.564 0.000 0.279 294 R C -1.169 175.108 176.300 -0.038 0.000 0.977 294 R CA -0.933 55.141 56.100 -0.045 0.000 0.906 294 R CB 1.519 31.785 30.300 -0.056 0.000 1.197 294 R HN 0.385 nan 8.270 nan 0.000 0.463 295 D N 2.809 123.192 120.400 -0.028 0.000 2.449 295 D HA 0.059 5.037 4.640 0.564 0.000 0.236 295 D C -2.134 174.158 176.300 -0.014 0.000 1.149 295 D CA -0.845 53.143 54.000 -0.019 0.000 0.878 295 D CB 0.453 41.244 40.800 -0.015 0.000 1.198 295 D HN 0.080 nan 8.370 nan 0.000 0.446 296 P HA 0.092 nan 4.420 nan 0.000 0.268 296 P C -0.420 176.885 177.300 0.008 0.000 1.205 296 P CA 0.063 63.178 63.100 0.025 0.000 0.771 296 P CB 0.571 32.277 31.700 0.009 0.000 0.858 297 L N 5.323 126.567 121.223 0.035 0.000 2.344 297 L HA 0.388 5.066 4.340 0.564 0.000 0.272 297 L C -1.052 175.807 176.870 -0.018 0.000 1.035 297 L CA -1.798 53.024 54.840 -0.031 0.000 0.807 297 L CB 1.827 43.827 42.059 -0.100 0.000 1.237 297 L HN 0.337 nan 8.230 nan 0.000 0.442 298 P HA -0.057 nan 4.420 nan 0.000 0.227 298 P C -0.400 176.967 177.300 0.112 0.000 1.161 298 P CA 1.199 64.334 63.100 0.059 0.000 0.788 298 P CB 0.239 32.012 31.700 0.123 0.000 0.822 299 H N -4.641 114.455 119.070 0.044 0.000 3.094 299 H HA 0.121 5.016 4.556 0.564 0.000 0.346 299 H C -0.657 174.856 175.328 0.308 0.000 1.238 299 H CA -0.680 55.405 56.048 0.061 0.000 1.209 299 H CB -0.264 29.549 29.762 0.085 0.000 1.911 299 H HN -0.217 nan 8.280 nan 0.000 0.540 300 W N 2.657 123.998 121.300 0.069 0.000 2.633 300 W HA 0.322 5.319 4.660 0.562 0.000 0.295 300 W C 1.354 177.989 176.519 0.194 0.000 1.133 300 W CA 1.626 59.019 57.345 0.079 0.000 1.490 300 W CB -0.388 29.102 29.460 0.051 0.000 1.127 300 W HN 0.714 nan 8.180 nan 0.000 0.538 301 G N -0.141 108.944 108.800 0.474 0.000 2.613 301 G HA2 0.602 4.900 3.960 0.564 0.000 0.303 301 G HA3 0.602 4.900 3.960 0.564 0.000 0.303 301 G C -1.085 174.003 174.900 0.314 0.000 1.312 301 G CA -0.694 44.610 45.100 0.340 0.000 1.036 301 G HN -0.046 nan 8.290 nan 0.000 0.513 302 R N -1.126 119.492 120.500 0.197 0.000 2.522 302 R HA 0.494 5.172 4.340 0.564 0.000 0.273 302 R C 0.623 176.984 176.300 0.102 0.000 1.133 302 R CA 0.512 56.690 56.100 0.130 0.000 0.969 302 R CB 1.005 31.361 30.300 0.094 0.000 1.235 302 R HN 1.580 nan 8.270 nan 0.000 0.433 303 G N 3.404 112.249 108.800 0.076 0.000 2.651 303 G HA2 -0.406 3.892 3.960 0.564 0.000 0.315 303 G HA3 -0.406 3.892 3.960 0.564 0.000 0.315 303 G C 0.276 175.221 174.900 0.075 0.000 1.258 303 G CA 0.556 45.695 45.100 0.064 0.000 1.002 303 G HN 0.675 nan 8.290 nan 0.000 0.551 304 R N 0.145 120.685 120.500 0.067 0.000 2.335 304 R HA 0.402 5.080 4.340 0.564 0.000 0.223 304 R C 0.436 176.779 176.300 0.072 0.000 0.940 304 R CA 0.099 56.236 56.100 0.062 0.000 1.086 304 R CB -0.054 30.271 30.300 0.043 0.000 1.073 304 R HN 0.417 nan 8.270 nan 0.000 0.504 305 I N -0.557 120.071 120.570 0.096 0.000 2.474 305 I HA 0.281 4.789 4.170 0.564 0.000 0.294 305 I C 0.179 176.385 176.117 0.148 0.000 1.005 305 I CA -0.551 60.813 61.300 0.106 0.000 1.113 305 I CB 2.196 40.268 38.000 0.120 0.000 1.289 305 I HN -0.156 nan 8.210 nan 0.000 0.436 306 T N 5.750 120.391 114.554 0.146 0.000 2.804 306 T HA 0.762 5.451 4.350 0.564 0.000 0.290 306 T C -1.258 173.536 174.700 0.156 0.000 1.099 306 T CA -0.485 61.750 62.100 0.225 0.000 1.011 306 T CB 1.361 70.421 68.868 0.319 0.000 1.291 306 T HN 0.372 nan 8.240 nan 0.000 0.523 307 L N 1.783 123.109 121.223 0.172 0.000 2.354 307 L HA 0.846 5.524 4.340 0.564 0.000 0.264 307 L C -1.105 175.723 176.870 -0.070 0.000 1.008 307 L CA -1.003 53.806 54.840 -0.050 0.000 0.819 307 L CB 2.235 44.134 42.059 -0.268 0.000 1.339 307 L HN 0.570 nan 8.230 nan 0.000 0.420 308 L N 0.543 121.660 121.223 -0.177 0.000 2.506 308 L HA 0.840 5.518 4.340 0.564 0.000 0.257 308 L C 0.228 176.930 176.870 -0.280 0.000 0.964 308 L CA 0.206 54.968 54.840 -0.130 0.000 0.836 308 L CB 1.977 44.030 42.059 -0.010 0.000 1.384 308 L HN 0.786 nan 8.230 nan 0.000 0.410 309 G N 2.957 111.571 108.800 -0.310 0.000 2.547 309 G HA2 -0.314 3.984 3.960 0.564 0.000 0.271 309 G HA3 -0.314 3.984 3.960 0.564 0.000 0.271 309 G C 0.225 174.724 174.900 -0.667 0.000 1.209 309 G CA 0.456 45.345 45.100 -0.352 0.000 0.959 309 G HN 0.780 nan 8.290 nan 0.000 0.563 310 D N 0.619 120.821 120.400 -0.330 0.000 2.182 310 D HA 0.083 5.061 4.640 0.564 0.000 0.201 310 D C 2.720 178.845 176.300 -0.292 0.000 0.986 310 D CA 2.141 55.994 54.000 -0.245 0.000 0.847 310 D CB -0.707 40.065 40.800 -0.047 0.000 0.942 310 D HN 0.885 nan 8.370 nan 0.000 0.467 311 A N 0.497 123.143 122.820 -0.289 0.000 2.019 311 A HA 0.018 4.676 4.320 0.564 0.000 0.219 311 A C 2.207 179.552 177.584 -0.399 0.000 1.164 311 A CA 1.949 53.834 52.037 -0.254 0.000 0.644 311 A CB -0.302 18.587 19.000 -0.185 0.000 0.805 311 A HN 0.256 nan 8.150 nan 0.000 0.449 312 A N -0.625 121.792 122.820 -0.671 0.000 1.924 312 A HA 0.258 4.916 4.320 0.564 0.000 0.211 312 A C 1.050 178.175 177.584 -0.765 0.000 1.198 312 A CA 1.226 52.614 52.037 -1.082 0.000 0.657 312 A CB -0.197 17.780 19.000 -1.706 0.000 0.852 312 A HN 0.877 nan 8.150 nan 0.000 0.454 313 H N -2.494 116.372 119.070 -0.340 0.000 2.695 313 H HA 0.539 5.434 4.556 0.564 0.000 0.222 313 H C -0.723 174.565 175.328 -0.067 0.000 1.412 313 H CA -1.150 54.833 56.048 -0.109 0.000 1.347 313 H CB -1.327 28.462 29.762 0.045 0.000 1.858 313 H HN 0.167 nan 8.280 nan 0.000 0.519 314 L N 1.460 122.660 121.223 -0.038 0.000 2.601 314 L HA 0.185 4.863 4.340 0.564 0.000 0.277 314 L C -0.542 176.357 176.870 0.048 0.000 1.219 314 L CA 1.050 55.906 54.840 0.026 0.000 0.915 314 L CB -0.041 42.014 42.059 -0.007 0.000 1.160 314 L HN 0.703 nan 8.230 nan 0.000 0.494 315 M N 3.701 123.356 119.600 0.092 0.000 2.690 315 M HA 0.384 5.203 4.480 0.564 0.000 0.302 315 M C -1.117 175.265 176.300 0.135 0.000 1.234 315 M CA -0.865 54.435 55.300 0.000 0.000 0.853 315 M CB 1.791 34.404 32.600 0.022 0.000 1.748 315 M HN 0.250 nan 8.290 nan 0.000 0.469 316 Y N 1.504 121.874 120.300 0.116 0.000 2.610 316 Y HA 0.113 5.000 4.550 0.562 0.000 0.332 316 Y C -1.770 174.225 175.900 0.158 0.000 1.201 316 Y CA -1.887 56.290 58.100 0.128 0.000 1.465 316 Y CB -0.734 37.782 38.460 0.094 0.000 1.283 316 Y HN 0.225 nan 8.280 nan 0.000 0.563 317 P HA 0.120 nan 4.420 nan 0.000 0.252 317 P C -0.757 176.660 177.300 0.195 0.000 1.727 317 P CA 0.233 63.490 63.100 0.261 0.000 1.134 317 P CB -0.330 31.551 31.700 0.301 0.000 1.876 318 M N -0.653 119.052 119.600 0.176 0.000 2.603 318 M HA 0.652 5.471 4.480 0.564 0.000 0.275 318 M C 0.279 176.645 176.300 0.110 0.000 1.226 318 M CA -0.365 55.023 55.300 0.147 0.000 0.870 318 M CB 1.567 34.267 32.600 0.167 0.000 1.716 318 M HN 0.236 nan 8.290 nan 0.000 0.482 319 G N 1.419 110.269 108.800 0.083 0.000 2.622 319 G HA2 -0.236 4.062 3.960 0.564 0.000 0.307 319 G HA3 -0.236 4.062 3.960 0.564 0.000 0.307 319 G C 0.442 175.361 174.900 0.033 0.000 1.226 319 G CA 1.153 46.285 45.100 0.054 0.000 0.997 319 G HN 1.850 nan 8.290 nan 0.000 0.551 320 A N 0.402 123.242 122.820 0.032 0.000 2.460 320 A HA 0.502 5.160 4.320 0.564 0.000 0.258 320 A C 0.824 178.424 177.584 0.027 0.000 1.300 320 A CA 0.585 52.634 52.037 0.021 0.000 0.913 320 A CB -0.247 18.762 19.000 0.015 0.000 1.031 320 A HN 0.565 nan 8.150 nan 0.000 0.512 321 N N 0.330 119.057 118.700 0.044 0.000 2.424 321 N HA 0.472 5.551 4.740 0.564 0.000 0.257 321 N C 1.139 176.683 175.510 0.057 0.000 1.250 321 N CA 1.186 54.268 53.050 0.054 0.000 0.946 321 N CB 0.703 39.240 38.487 0.083 0.000 1.175 321 N HN 0.514 nan 8.380 nan 0.000 0.477 322 G N 0.289 109.136 108.800 0.079 0.000 2.552 322 G HA2 -0.292 4.006 3.960 0.564 0.000 0.267 322 G HA3 -0.292 4.006 3.960 0.564 0.000 0.267 322 G C 0.960 175.877 174.900 0.028 0.000 1.174 322 G CA 1.260 46.390 45.100 0.050 0.000 0.955 322 G HN 0.783 nan 8.290 nan 0.000 0.546 323 A N -0.558 122.245 122.820 -0.028 0.000 1.903 323 A HA -0.022 4.636 4.320 0.564 0.000 0.219 323 A C 2.773 180.362 177.584 0.007 0.000 1.191 323 A CA 3.790 55.808 52.037 -0.031 0.000 0.638 323 A CB -1.101 17.866 19.000 -0.054 0.000 0.823 323 A HN 1.535 nan 8.150 nan 0.000 0.451 324 S N -0.519 115.190 115.700 0.016 0.000 2.370 324 S HA -0.180 4.629 4.470 0.564 0.000 0.226 324 S C 2.130 176.753 174.600 0.038 0.000 1.033 324 S CA 1.504 59.718 58.200 0.023 0.000 1.011 324 S CB -0.299 62.912 63.200 0.019 0.000 0.852 324 S HN 0.633 nan 8.310 nan 0.000 0.457 325 Q N 0.894 120.726 119.800 0.054 0.000 2.123 325 Q HA 0.147 4.825 4.340 0.564 0.000 0.199 325 Q C 2.475 178.569 176.000 0.157 0.000 0.966 325 Q CA 1.282 57.128 55.803 0.073 0.000 0.845 325 Q CB -0.801 27.950 28.738 0.021 0.000 0.907 325 Q HN 0.568 nan 8.270 nan 0.000 0.439 326 A N 0.901 123.812 122.820 0.151 0.000 1.898 326 A HA -0.127 4.531 4.320 0.564 0.000 0.216 326 A C 2.206 179.838 177.584 0.079 0.000 1.181 326 A CA 0.994 53.100 52.037 0.115 0.000 0.620 326 A CB -0.639 18.379 19.000 0.030 0.000 0.819 326 A HN 0.289 nan 8.150 nan 0.000 0.442 327 I N -0.269 120.331 120.570 0.051 0.000 2.142 327 I HA -0.275 4.234 4.170 0.564 0.000 0.240 327 I C 2.301 178.449 176.117 0.052 0.000 1.078 327 I CA 1.300 62.620 61.300 0.033 0.000 1.343 327 I CB -0.337 37.673 38.000 0.016 0.000 1.046 327 I HN 0.281 nan 8.210 nan 0.000 0.405 328 L N 0.076 121.339 121.223 0.067 0.000 2.201 328 L HA -0.209 4.469 4.340 0.564 0.000 0.212 328 L C 2.055 179.009 176.870 0.140 0.000 1.105 328 L CA 0.923 55.810 54.840 0.080 0.000 0.775 328 L CB -0.727 41.371 42.059 0.065 0.000 0.913 328 L HN 0.267 nan 8.230 nan 0.000 0.440 329 D N 0.410 120.929 120.400 0.198 0.000 2.097 329 D HA -0.143 4.836 4.640 0.564 0.000 0.195 329 D C 2.172 178.599 176.300 0.212 0.000 0.989 329 D CA 1.591 55.799 54.000 0.346 0.000 0.827 329 D CB -0.423 40.617 40.800 0.400 0.000 0.966 329 D HN 0.315 nan 8.370 nan 0.000 0.456 330 G N 1.443 110.296 108.800 0.087 0.000 2.476 330 G HA2 -0.236 4.062 3.960 0.564 0.000 0.218 330 G HA3 -0.236 4.062 3.960 0.564 0.000 0.218 330 G C 1.604 176.503 174.900 -0.002 0.000 1.164 330 G CA 0.467 45.565 45.100 -0.003 0.000 0.768 330 G HN 0.183 nan 8.290 nan 0.000 0.560 331 I N 1.038 121.629 120.570 0.035 0.000 2.226 331 I HA -0.109 4.399 4.170 0.564 0.000 0.245 331 I C 2.553 178.701 176.117 0.051 0.000 1.100 331 I CA 1.496 62.815 61.300 0.032 0.000 1.374 331 I CB -0.978 37.042 38.000 0.034 0.000 1.057 331 I HN 0.232 nan 8.210 nan 0.000 0.413 332 E N 1.253 121.519 120.200 0.110 0.000 2.106 332 E HA -0.203 4.485 4.350 0.564 0.000 0.192 332 E C 2.040 178.731 176.600 0.152 0.000 0.984 332 E CA 0.864 57.367 56.400 0.173 0.000 0.806 332 E CB -0.343 29.531 29.700 0.290 0.000 0.750 332 E HN 0.282 nan 8.360 nan 0.000 0.458 333 L N 0.284 121.493 121.223 -0.024 0.000 2.046 333 L HA 0.017 4.695 4.340 0.564 0.000 0.208 333 L C 2.140 178.931 176.870 -0.132 0.000 1.077 333 L CA 2.284 56.919 54.840 -0.343 0.000 0.747 333 L CB -1.120 40.471 42.059 -0.779 0.000 0.896 333 L HN 0.156 nan 8.230 nan 0.000 0.432 334 A N -0.480 122.292 122.820 -0.080 0.000 1.933 334 A HA -0.059 4.600 4.320 0.564 0.000 0.218 334 A C 2.446 180.024 177.584 -0.010 0.000 1.175 334 A CA 1.752 53.765 52.037 -0.041 0.000 0.628 334 A CB -1.123 17.862 19.000 -0.025 0.000 0.814 334 A HN 0.582 nan 8.150 nan 0.000 0.444 335 A N -0.143 122.685 122.820 0.013 0.000 1.898 335 A HA 0.190 4.848 4.320 0.564 0.000 0.216 335 A C 2.495 180.101 177.584 0.036 0.000 1.181 335 A CA 1.977 54.030 52.037 0.027 0.000 0.620 335 A CB -0.973 18.052 19.000 0.041 0.000 0.819 335 A HN 1.021 nan 8.150 nan 0.000 0.442 336 A N -0.327 122.527 122.820 0.057 0.000 1.902 336 A HA -0.033 4.626 4.320 0.564 0.000 0.217 336 A C 2.145 179.756 177.584 0.045 0.000 1.181 336 A CA 1.488 53.568 52.037 0.073 0.000 0.623 336 A CB -0.577 18.508 19.000 0.142 0.000 0.818 336 A HN 0.462 nan 8.150 nan 0.000 0.443 337 L N -0.984 120.252 121.223 0.021 0.000 2.141 337 L HA -0.131 4.548 4.340 0.564 0.000 0.209 337 L C 2.932 179.806 176.870 0.007 0.000 1.094 337 L CA 0.857 55.703 54.840 0.010 0.000 0.763 337 L CB -0.316 41.736 42.059 -0.012 0.000 0.908 337 L HN 0.442 nan 8.230 nan 0.000 0.437 338 A N -0.279 122.544 122.820 0.005 0.000 2.016 338 A HA -0.081 4.577 4.320 0.564 0.000 0.217 338 A C 2.297 179.886 177.584 0.008 0.000 1.162 338 A CA 0.833 52.872 52.037 0.002 0.000 0.662 338 A CB -0.222 18.777 19.000 -0.001 0.000 0.812 338 A HN 0.311 nan 8.150 nan 0.000 0.450 339 R N -0.337 120.172 120.500 0.016 0.000 2.254 339 R HA 0.125 4.803 4.340 0.564 0.000 0.195 339 R C -0.486 175.825 176.300 0.018 0.000 0.957 339 R CA 0.234 56.345 56.100 0.018 0.000 1.024 339 R CB 0.114 30.428 30.300 0.024 0.000 0.952 339 R HN 0.419 nan 8.270 nan 0.000 0.484 340 N N -0.316 118.397 118.700 0.021 0.000 2.284 340 N HA 0.211 5.290 4.740 0.564 0.000 0.300 340 N C -0.126 175.394 175.510 0.017 0.000 1.047 340 N CA -0.087 52.976 53.050 0.021 0.000 0.821 340 N CB 2.080 40.585 38.487 0.030 0.000 1.337 340 N HN -0.062 nan 8.380 nan 0.000 0.482 341 A N 1.163 123.992 122.820 0.014 0.000 1.968 341 A HA -0.080 4.578 4.320 0.564 0.000 0.217 341 A C 0.659 178.251 177.584 0.014 0.000 1.169 341 A CA 1.101 53.145 52.037 0.011 0.000 0.638 341 A CB -0.190 18.815 19.000 0.009 0.000 0.812 341 A HN 0.716 nan 8.150 nan 0.000 0.446 342 D N -1.130 119.280 120.400 0.017 0.000 2.277 342 D HA 0.372 5.351 4.640 0.564 0.000 0.249 342 D C 1.070 177.386 176.300 0.027 0.000 1.134 342 D CA -0.156 53.856 54.000 0.020 0.000 0.863 342 D CB 1.295 42.107 40.800 0.020 0.000 1.143 342 D HN -0.105 nan 8.370 nan 0.000 0.458 343 V N 4.341 124.270 119.914 0.026 0.000 2.255 343 V HA -0.266 4.192 4.120 0.564 0.000 0.247 343 V C 2.325 178.447 176.094 0.047 0.000 1.051 343 V CA 2.341 64.660 62.300 0.033 0.000 1.018 343 V CB -0.906 30.933 31.823 0.028 0.000 0.641 343 V HN 0.799 nan 8.190 nan 0.000 0.445 344 A N -0.106 122.741 122.820 0.046 0.000 1.883 344 A HA -0.193 4.465 4.320 0.564 0.000 0.217 344 A C 2.418 180.039 177.584 0.062 0.000 1.186 344 A CA 2.432 54.503 52.037 0.056 0.000 0.624 344 A CB -0.911 18.115 19.000 0.044 0.000 0.822 344 A HN 0.620 nan 8.150 nan 0.000 0.444 345 A N -0.326 122.522 122.820 0.048 0.000 1.933 345 A HA 0.166 4.825 4.320 0.564 0.000 0.218 345 A C 2.503 180.125 177.584 0.063 0.000 1.175 345 A CA 2.097 54.162 52.037 0.046 0.000 0.628 345 A CB -0.995 18.024 19.000 0.032 0.000 0.814 345 A HN 1.092 nan 8.150 nan 0.000 0.444 346 A N -0.042 122.818 122.820 0.066 0.000 1.877 346 A HA -0.066 4.592 4.320 0.564 0.000 0.216 346 A C 2.157 179.823 177.584 0.137 0.000 1.186 346 A CA 1.536 53.622 52.037 0.082 0.000 0.620 346 A CB -0.627 18.409 19.000 0.059 0.000 0.822 346 A HN 0.483 nan 8.150 nan 0.000 0.443 347 L N -1.147 120.162 121.223 0.145 0.000 2.083 347 L HA -0.170 4.508 4.340 0.564 0.000 0.209 347 L C 2.821 179.844 176.870 0.254 0.000 1.083 347 L CA 1.037 56.019 54.840 0.238 0.000 0.752 347 L CB -0.611 41.565 42.059 0.196 0.000 0.899 347 L HN 0.285 nan 8.230 nan 0.000 0.433 348 R N 0.307 120.897 120.500 0.150 0.000 2.092 348 R HA -0.174 4.505 4.340 0.564 0.000 0.231 348 R C 2.029 178.364 176.300 0.058 0.000 1.119 348 R CA 1.266 57.423 56.100 0.094 0.000 0.970 348 R CB -0.525 29.809 30.300 0.057 0.000 0.864 348 R HN 0.492 nan 8.270 nan 0.000 0.440 349 E N 0.093 120.341 120.200 0.080 0.000 2.072 349 E HA -0.219 4.469 4.350 0.564 0.000 0.191 349 E C 1.903 178.548 176.600 0.076 0.000 0.985 349 E CA 0.969 57.403 56.400 0.058 0.000 0.801 349 E CB -0.248 29.493 29.700 0.067 0.000 0.750 349 E HN 0.334 nan 8.360 nan 0.000 0.452 350 Y N 1.571 121.898 120.300 0.046 0.000 2.097 350 Y HA -0.200 4.688 4.550 0.563 0.000 0.282 350 Y C 1.779 177.723 175.900 0.074 0.000 1.152 350 Y CA 2.231 60.374 58.100 0.072 0.000 1.136 350 Y CB -0.441 38.082 38.460 0.105 0.000 0.975 350 Y HN 0.062 nan 8.280 nan 0.000 0.498 351 E N -0.120 119.842 120.200 -0.397 0.000 2.058 351 E HA -0.193 4.495 4.350 0.564 0.000 0.194 351 E C 1.904 178.183 176.600 -0.537 0.000 0.997 351 E CA 1.363 57.433 56.400 -0.550 0.000 0.801 351 E CB -0.100 29.503 29.700 -0.160 0.000 0.746 351 E HN 0.481 nan 8.360 nan 0.000 0.450 352 E N -0.159 119.864 120.200 -0.296 0.000 2.478 352 E HA -0.041 4.648 4.350 0.564 0.000 0.198 352 E C 1.467 177.935 176.600 -0.220 0.000 1.046 352 E CA 0.526 56.773 56.400 -0.255 0.000 0.870 352 E CB 0.213 29.827 29.700 -0.144 0.000 0.818 352 E HN 0.254 nan 8.360 nan 0.000 0.527 353 A N 0.516 123.214 122.820 -0.203 0.000 2.044 353 A HA 0.040 4.698 4.320 0.564 0.000 0.213 353 A C 1.991 179.482 177.584 -0.155 0.000 1.169 353 A CA 0.414 52.376 52.037 -0.126 0.000 0.724 353 A CB 0.278 19.255 19.000 -0.038 0.000 0.840 353 A HN -0.054 nan 8.150 nan 0.000 0.463 354 R N -1.039 119.299 120.500 -0.271 0.000 2.250 354 R HA 0.195 4.873 4.340 0.564 0.000 0.194 354 R C 2.056 178.148 176.300 -0.347 0.000 0.927 354 R CA 0.585 56.567 56.100 -0.197 0.000 1.052 354 R CB -0.448 29.842 30.300 -0.016 0.000 1.055 354 R HN 0.556 nan 8.270 nan 0.000 0.537 355 R N 1.432 121.422 120.500 -0.849 0.000 2.073 355 R HA -0.064 4.614 4.340 0.564 0.000 0.234 355 R C -0.841 175.204 176.300 -0.424 0.000 1.134 355 R CA 1.460 56.931 56.100 -1.049 0.000 0.952 355 R CB -0.869 28.530 30.300 -1.501 0.000 0.850 355 R HN 0.043 nan 8.270 nan 0.000 0.433 356 P HA -0.092 nan 4.420 nan 0.000 0.215 356 P C 0.905 178.129 177.300 -0.128 0.000 1.153 356 P CA 1.635 64.623 63.100 -0.187 0.000 0.853 356 P CB -0.028 31.578 31.700 -0.157 0.000 0.788 357 T N -0.439 114.040 114.554 -0.125 0.000 2.643 357 T HA -0.175 4.513 4.350 0.564 0.000 0.264 357 T C 1.905 176.558 174.700 -0.078 0.000 1.045 357 T CA 1.825 63.874 62.100 -0.085 0.000 1.155 357 T CB -1.106 67.717 68.868 -0.075 0.000 0.863 357 T HN 0.033 nan 8.240 nan 0.000 0.420 358 A N 2.029 124.803 122.820 -0.077 0.000 1.892 358 A HA -0.214 4.444 4.320 0.564 0.000 0.218 358 A C 2.142 179.719 177.584 -0.012 0.000 1.188 358 A CA 2.112 54.112 52.037 -0.063 0.000 0.631 358 A CB -1.033 18.015 19.000 0.081 0.000 0.822 358 A HN 0.653 nan 8.150 nan 0.000 0.447 359 N N -0.693 118.005 118.700 -0.004 0.000 2.223 359 N HA -0.151 4.927 4.740 0.564 0.000 0.185 359 N C 1.739 177.233 175.510 -0.027 0.000 1.016 359 N CA 1.300 54.346 53.050 -0.007 0.000 0.863 359 N CB -0.144 38.324 38.487 -0.032 0.000 0.983 359 N HN 0.514 nan 8.380 nan 0.000 0.429 360 K N 0.785 121.162 120.400 -0.039 0.000 2.057 360 K HA -0.038 4.620 4.320 0.564 0.000 0.206 360 K C 1.947 178.530 176.600 -0.029 0.000 1.050 360 K CA 0.833 57.100 56.287 -0.033 0.000 0.935 360 K CB -0.028 32.450 32.500 -0.036 0.000 0.715 360 K HN 0.193 nan 8.250 nan 0.000 0.439 361 I N 1.025 121.573 120.570 -0.036 0.000 2.179 361 I HA -0.285 4.223 4.170 0.564 0.000 0.242 361 I C 2.246 178.335 176.117 -0.045 0.000 1.088 361 I CA 1.240 62.519 61.300 -0.035 0.000 1.357 361 I CB -0.311 37.660 38.000 -0.048 0.000 1.051 361 I HN 0.091 nan 8.210 nan 0.000 0.409 362 I N 0.127 120.661 120.570 -0.059 0.000 2.127 362 I HA -0.320 4.188 4.170 0.564 0.000 0.241 362 I C 2.426 178.498 176.117 -0.075 0.000 1.075 362 I CA 1.392 62.632 61.300 -0.100 0.000 1.334 362 I CB -0.332 37.626 38.000 -0.070 0.000 1.040 362 I HN 0.184 nan 8.210 nan 0.000 0.405 363 L N 0.625 121.826 121.223 -0.036 0.000 2.083 363 L HA -0.162 4.516 4.340 0.564 0.000 0.209 363 L C 2.600 179.473 176.870 0.006 0.000 1.083 363 L CA 2.115 56.947 54.840 -0.012 0.000 0.752 363 L CB -1.279 40.774 42.059 -0.009 0.000 0.899 363 L HN 0.228 nan 8.230 nan 0.000 0.433 364 A N -0.988 121.834 122.820 0.003 0.000 1.929 364 A HA -0.191 4.467 4.320 0.564 0.000 0.216 364 A C 2.225 179.839 177.584 0.050 0.000 1.176 364 A CA 1.524 53.574 52.037 0.021 0.000 0.628 364 A CB -0.592 18.415 19.000 0.012 0.000 0.816 364 A HN 0.466 nan 8.150 nan 0.000 0.444 365 N N 0.074 118.801 118.700 0.046 0.000 2.120 365 N HA -0.133 4.945 4.740 0.564 0.000 0.188 365 N C 1.888 177.523 175.510 0.210 0.000 1.024 365 N CA 1.373 54.493 53.050 0.117 0.000 0.852 365 N CB -0.337 38.177 38.487 0.045 0.000 1.003 365 N HN 0.520 nan 8.380 nan 0.000 0.424 366 R N 0.399 120.986 120.500 0.145 0.000 2.081 366 R HA -0.044 4.634 4.340 0.564 0.000 0.235 366 R C 1.828 178.222 176.300 0.156 0.000 1.131 366 R CA 0.991 57.214 56.100 0.203 0.000 0.960 366 R CB -0.076 30.290 30.300 0.111 0.000 0.856 366 R HN 0.240 nan 8.270 nan 0.000 0.436 367 E N 0.556 120.817 120.200 0.102 0.000 2.077 367 E HA -0.155 4.533 4.350 0.564 0.000 0.193 367 E C 2.022 178.672 176.600 0.084 0.000 0.989 367 E CA 1.153 57.600 56.400 0.078 0.000 0.800 367 E CB -0.084 29.645 29.700 0.048 0.000 0.746 367 E HN 0.309 nan 8.360 nan 0.000 0.452 368 R N 0.584 121.143 120.500 0.098 0.000 2.075 368 R HA -0.084 4.594 4.340 0.564 0.000 0.232 368 R C 2.228 178.605 176.300 0.129 0.000 1.126 368 R CA 0.966 57.123 56.100 0.094 0.000 0.963 368 R CB -0.048 30.316 30.300 0.107 0.000 0.858 368 R HN 0.101 nan 8.270 nan 0.000 0.435 369 E N 0.818 121.137 120.200 0.197 0.000 2.077 369 E HA -0.201 4.487 4.350 0.564 0.000 0.193 369 E C 1.796 178.517 176.600 0.203 0.000 0.989 369 E CA 0.976 57.522 56.400 0.244 0.000 0.800 369 E CB -0.085 29.753 29.700 0.231 0.000 0.746 369 E HN 0.272 nan 8.360 nan 0.000 0.452 370 K N 1.194 121.693 120.400 0.164 0.000 2.057 370 K HA -0.169 4.489 4.320 0.564 0.000 0.207 370 K C 1.838 178.517 176.600 0.133 0.000 1.049 370 K CA 1.319 57.707 56.287 0.168 0.000 0.931 370 K CB 0.044 32.620 32.500 0.127 0.000 0.714 370 K HN 0.078 nan 8.250 nan 0.000 0.440 371 E N 0.305 120.538 120.200 0.056 0.000 2.077 371 E HA -0.171 4.517 4.350 0.564 0.000 0.193 371 E C 2.012 178.544 176.600 -0.113 0.000 0.989 371 E CA 0.983 57.371 56.400 -0.020 0.000 0.800 371 E CB 0.062 29.743 29.700 -0.031 0.000 0.746 371 E HN 0.310 nan 8.360 nan 0.000 0.452 372 E N 0.452 120.546 120.200 -0.176 0.000 2.072 372 E HA -0.179 4.509 4.350 0.564 0.000 0.191 372 E C 1.694 177.984 176.600 -0.517 0.000 0.985 372 E CA 0.671 56.752 56.400 -0.532 0.000 0.801 372 E CB -0.402 28.769 29.700 -0.881 0.000 0.750 372 E HN 0.514 nan 8.360 nan 0.000 0.452 373 W N 1.517 122.610 121.300 -0.344 0.000 2.358 373 W HA -0.149 4.847 4.660 0.560 0.000 0.303 373 W C 1.990 178.431 176.519 -0.130 0.000 1.208 373 W CA 1.778 59.020 57.345 -0.172 0.000 1.274 373 W CB -0.105 29.354 29.460 -0.003 0.000 1.138 373 W HN 0.039 nan 8.180 nan 0.000 0.515 374 A N 1.176 123.872 122.820 -0.206 0.000 1.902 374 A HA -0.060 4.598 4.320 0.564 0.000 0.217 374 A C 2.169 179.571 177.584 -0.304 0.000 1.181 374 A CA 2.513 54.376 52.037 -0.289 0.000 0.623 374 A CB -1.276 17.665 19.000 -0.098 0.000 0.818 374 A HN 0.345 nan 8.150 nan 0.000 0.443 375 A N -0.168 122.493 122.820 -0.265 0.000 1.898 375 A HA 0.221 4.879 4.320 0.564 0.000 0.216 375 A C 2.463 179.891 177.584 -0.259 0.000 1.181 375 A CA 1.874 53.769 52.037 -0.237 0.000 0.620 375 A CB -0.967 17.895 19.000 -0.230 0.000 0.819 375 A HN 1.060 nan 8.150 nan 0.000 0.442 376 A N -0.679 121.945 122.820 -0.327 0.000 2.067 376 A HA 0.006 4.664 4.320 0.564 0.000 0.219 376 A C 2.263 179.678 177.584 -0.281 0.000 1.158 376 A CA 1.762 53.650 52.037 -0.249 0.000 0.661 376 A CB -0.589 18.298 19.000 -0.189 0.000 0.801 376 A HN 0.420 nan 8.150 nan 0.000 0.452 377 S N -0.107 115.315 115.700 -0.464 0.000 2.489 377 S HA -0.011 4.797 4.470 0.564 0.000 0.228 377 S C 0.936 175.379 174.600 -0.262 0.000 0.995 377 S CA 0.187 58.097 58.200 -0.483 0.000 0.934 377 S CB -0.108 62.633 63.200 -0.765 0.000 0.771 377 S HN 0.747 nan 8.310 nan 0.000 0.522 378 R N 2.157 122.534 120.500 -0.204 0.000 2.349 378 R HA 0.527 5.205 4.340 0.564 0.000 0.299 378 R C -2.806 173.440 176.300 -0.091 0.000 1.027 378 R CA -1.518 54.504 56.100 -0.130 0.000 0.958 378 R CB -0.669 29.564 30.300 -0.113 0.000 1.047 378 R HN -0.036 nan 8.270 nan 0.000 0.468 400 R N 1.576 121.993 120.500 -0.138 0.000 2.340 400 R HA 0.448 5.126 4.340 0.564 0.000 0.300 400 R C -2.621 173.601 176.300 -0.130 0.000 1.069 400 R CA -1.593 54.429 56.100 -0.130 0.000 0.984 400 R CB 0.524 30.783 30.300 -0.069 0.000 1.003 400 R HN -0.027 nan 8.270 nan 0.000 0.459 401 P HA -0.009 nan 4.420 nan 0.000 0.260 401 P C -0.395 176.888 177.300 -0.030 0.000 1.185 401 P CA 0.310 63.348 63.100 -0.104 0.000 0.763 401 P CB 0.547 32.309 31.700 0.104 0.000 0.776 402 R N 2.257 122.727 120.500 -0.049 0.000 2.249 402 R HA -0.058 4.620 4.340 0.564 0.000 0.230 402 R C 0.769 177.078 176.300 0.014 0.000 1.121 402 R CA 0.676 56.766 56.100 -0.016 0.000 0.997 402 R CB -0.554 29.735 30.300 -0.019 0.000 0.867 402 R HN 0.441 nan 8.270 nan 0.000 0.465 403 L N 0.000 121.246 121.223 0.038 0.000 2.949 403 L HA 0.000 4.678 4.340 0.564 0.000 0.249 403 L CA 0.000 54.865 54.840 0.041 0.000 0.813 403 L CB 0.000 42.090 42.059 0.053 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502