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 1xgk_1_A DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVG ATGRQGASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXPGGV ISQRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 3 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 3 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 4 Q N 1.933 121.712 119.800 -0.036 0.000 2.274 4 Q HA 0.142 4.482 4.340 0.001 0.000 0.280 4 Q C -0.744 175.219 176.000 -0.062 0.000 1.047 4 Q CA 0.317 56.097 55.803 -0.038 0.000 0.907 4 Q CB 0.587 29.312 28.738 -0.022 0.000 1.171 4 Q HN 0.174 nan 8.270 nan 0.000 0.381 5 K N 3.809 124.144 120.400 -0.109 0.000 2.447 5 K HA 0.031 4.351 4.320 0.001 0.000 0.281 5 K C -0.326 176.251 176.600 -0.039 0.000 1.031 5 K CA 0.341 56.495 56.287 -0.221 0.000 1.019 5 K CB 0.272 32.456 32.500 -0.527 0.000 0.918 5 K HN 0.571 nan 8.250 nan 0.000 0.476 6 K N 1.272 121.718 120.400 0.076 0.000 2.202 6 K HA 0.135 4.455 4.320 0.001 0.000 0.264 6 K C 0.119 176.915 176.600 0.327 0.000 1.010 6 K CA -0.205 56.195 56.287 0.188 0.000 0.940 6 K CB 0.560 33.124 32.500 0.106 0.000 0.983 6 K HN 0.376 nan 8.250 nan 0.000 0.475 7 T N 2.675 117.445 114.554 0.361 0.000 2.851 7 T HA 0.239 4.589 4.350 0.001 0.000 0.298 7 T C 0.306 175.078 174.700 0.119 0.000 0.977 7 T CA -0.175 62.076 62.100 0.252 0.000 1.126 7 T CB 0.075 69.067 68.868 0.208 0.000 0.916 7 T HN 0.294 nan 8.240 nan 0.000 0.529 8 I N 2.452 123.052 120.570 0.050 0.000 2.404 8 I HA 0.547 4.717 4.170 0.001 0.000 0.293 8 I C 0.376 176.514 176.117 0.034 0.000 0.992 8 I CA -1.107 60.166 61.300 -0.045 0.000 1.149 8 I CB 1.490 39.393 38.000 -0.162 0.000 1.315 8 I HN 0.590 nan 8.210 nan 0.000 0.446 9 A N 6.586 129.441 122.820 0.059 0.000 2.301 9 A HA 0.755 5.075 4.320 0.001 0.000 0.298 9 A C -0.520 177.084 177.584 0.033 0.000 1.185 9 A CA -0.393 51.654 52.037 0.016 0.000 0.830 9 A CB 0.814 19.799 19.000 -0.025 0.000 1.112 9 A HN 0.487 nan 8.150 nan 0.000 0.508 10 V N 3.108 123.028 119.914 0.010 0.000 2.638 10 V HA 0.477 4.598 4.120 0.001 0.000 0.306 10 V C -0.515 175.578 176.094 -0.001 0.000 1.052 10 V CA -0.548 61.786 62.300 0.057 0.000 0.885 10 V CB 1.784 33.686 31.823 0.131 0.000 0.999 10 V HN 0.663 nan 8.190 nan 0.000 0.424 11 V N 3.049 122.945 119.914 -0.030 0.000 2.495 11 V HA 0.829 4.950 4.120 0.001 0.000 0.298 11 V C 0.797 176.879 176.094 -0.019 0.000 1.031 11 V CA 0.605 62.887 62.300 -0.030 0.000 0.871 11 V CB 1.347 33.149 31.823 -0.035 0.000 0.988 11 V HN 1.262 nan 8.190 nan 0.000 0.432 12 G N 3.864 112.679 108.800 0.024 0.000 2.141 12 G HA2 -0.091 3.870 3.960 0.001 0.000 0.195 12 G HA3 -0.091 3.870 3.960 0.001 0.000 0.195 12 G C 0.862 175.812 174.900 0.084 0.000 1.012 12 G CA 0.280 45.408 45.100 0.047 0.000 0.696 12 G HN 1.325 nan 8.290 nan 0.000 0.508 13 A N 0.087 122.949 122.820 0.071 0.000 1.917 13 A HA 0.062 4.382 4.320 0.001 0.000 0.219 13 A C 2.567 180.175 177.584 0.040 0.000 1.182 13 A CA 3.001 55.076 52.037 0.063 0.000 0.633 13 A CB -0.748 18.281 19.000 0.048 0.000 0.819 13 A HN 1.681 nan 8.150 nan 0.000 0.448 14 T N -2.957 111.618 114.554 0.035 0.000 3.129 14 T HA 0.378 4.729 4.350 0.001 0.000 0.251 14 T C 0.967 175.674 174.700 0.011 0.000 1.117 14 T CA 0.446 62.557 62.100 0.018 0.000 1.034 14 T CB -0.284 68.598 68.868 0.022 0.000 0.968 14 T HN 0.487 nan 8.240 nan 0.000 0.526 15 G N 0.582 109.398 108.800 0.027 0.000 2.599 15 G HA2 0.370 4.331 3.960 0.001 0.000 0.264 15 G HA3 0.370 4.331 3.960 0.001 0.000 0.264 15 G C 0.656 175.545 174.900 -0.019 0.000 1.200 15 G CA -0.897 44.215 45.100 0.021 0.000 0.896 15 G HN 0.249 nan 8.290 nan 0.000 0.536 16 R N -0.633 119.814 120.500 -0.088 0.000 2.096 16 R HA -0.117 4.223 4.340 0.001 0.000 0.235 16 R C 2.789 179.004 176.300 -0.140 0.000 1.127 16 R CA 1.900 57.876 56.100 -0.206 0.000 0.968 16 R CB -0.109 29.874 30.300 -0.529 0.000 0.861 16 R HN 0.676 nan 8.270 nan 0.000 0.440 17 Q N -1.004 118.784 119.800 -0.019 0.000 2.049 17 Q HA -0.050 4.290 4.340 0.001 0.000 0.198 17 Q C 2.268 178.263 176.000 -0.008 0.000 0.971 17 Q CA 1.351 57.167 55.803 0.022 0.000 0.833 17 Q CB -0.185 28.689 28.738 0.227 0.000 0.896 17 Q HN 0.457 nan 8.270 nan 0.000 0.434 18 G N 0.963 109.857 108.800 0.157 0.000 2.421 18 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 18 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 18 G C 1.538 176.452 174.900 0.022 0.000 1.171 18 G CA 0.916 46.112 45.100 0.161 0.000 0.775 18 G HN 0.408 nan 8.290 nan 0.000 0.543 19 A N 0.572 123.387 122.820 -0.008 0.000 1.902 19 A HA -0.044 4.276 4.320 0.001 0.000 0.217 19 A C 2.644 180.183 177.584 -0.074 0.000 1.181 19 A CA 2.388 54.402 52.037 -0.039 0.000 0.623 19 A CB -0.934 18.037 19.000 -0.049 0.000 0.818 19 A HN 0.442 nan 8.150 nan 0.000 0.443 20 S N -0.672 114.964 115.700 -0.108 0.000 2.359 20 S HA -0.184 4.286 4.470 0.001 0.000 0.224 20 S C 1.974 176.486 174.600 -0.147 0.000 1.035 20 S CA 1.733 59.851 58.200 -0.136 0.000 1.018 20 S CB -0.508 62.599 63.200 -0.154 0.000 0.876 20 S HN 0.577 nan 8.310 nan 0.000 0.448 21 L N 1.636 122.751 121.223 -0.181 0.000 1.994 21 L HA 0.040 4.380 4.340 0.001 0.000 0.208 21 L C 2.123 178.927 176.870 -0.111 0.000 1.071 21 L CA 1.821 56.543 54.840 -0.196 0.000 0.745 21 L CB -0.740 41.144 42.059 -0.292 0.000 0.892 21 L HN 0.445 nan 8.230 nan 0.000 0.431 22 I N -0.582 119.948 120.570 -0.067 0.000 2.163 22 I HA -0.343 3.828 4.170 0.001 0.000 0.243 22 I C 2.692 178.786 176.117 -0.038 0.000 1.085 22 I CA 1.519 62.799 61.300 -0.034 0.000 1.347 22 I CB -0.384 37.611 38.000 -0.009 0.000 1.044 22 I HN 0.298 nan 8.210 nan 0.000 0.408 23 R N 0.011 120.480 120.500 -0.051 0.000 2.080 23 R HA -0.165 4.176 4.340 0.001 0.000 0.236 23 R C 2.369 178.641 176.300 -0.048 0.000 1.137 23 R CA 1.617 57.689 56.100 -0.046 0.000 0.943 23 R CB -0.833 29.436 30.300 -0.053 0.000 0.846 23 R HN 0.253 nan 8.270 nan 0.000 0.431 24 V N 0.996 120.868 119.914 -0.070 0.000 2.427 24 V HA -0.164 3.956 4.120 0.001 0.000 0.248 24 V C 2.227 178.304 176.094 -0.029 0.000 1.051 24 V CA 1.887 64.143 62.300 -0.073 0.000 1.048 24 V CB -0.346 31.395 31.823 -0.137 0.000 0.666 24 V HN 0.427 nan 8.190 nan 0.000 0.456 25 A N 0.041 122.849 122.820 -0.021 0.000 1.883 25 A HA -0.120 4.200 4.320 0.001 0.000 0.217 25 A C 2.443 180.096 177.584 0.114 0.000 1.186 25 A CA 2.350 54.424 52.037 0.062 0.000 0.624 25 A CB -1.110 17.850 19.000 -0.067 0.000 0.822 25 A HN 0.811 nan 8.150 nan 0.000 0.444 26 A N -0.207 122.630 122.820 0.029 0.000 1.902 26 A HA 0.150 4.470 4.320 0.001 0.000 0.217 26 A C 2.500 180.066 177.584 -0.029 0.000 1.181 26 A CA 2.140 54.173 52.037 -0.007 0.000 0.623 26 A CB -1.062 17.926 19.000 -0.020 0.000 0.818 26 A HN 1.159 nan 8.150 nan 0.000 0.443 27 A N -0.180 122.628 122.820 -0.022 0.000 2.024 27 A HA 0.006 4.327 4.320 0.001 0.000 0.220 27 A C 1.974 179.538 177.584 -0.034 0.000 1.164 27 A CA 1.906 53.925 52.037 -0.030 0.000 0.643 27 A CB -0.935 18.049 19.000 -0.028 0.000 0.806 27 A HN 1.224 nan 8.150 nan 0.000 0.451 28 V N -4.427 115.476 119.914 -0.019 0.000 3.514 28 V HA 0.581 4.701 4.120 0.001 0.000 0.301 28 V C 1.164 177.185 176.094 -0.121 0.000 1.346 28 V CA 0.743 63.018 62.300 -0.041 0.000 1.156 28 V CB -0.662 31.161 31.823 0.001 0.000 1.029 28 V HN 1.380 nan 8.190 nan 0.000 0.428 29 G N -0.361 108.358 108.800 -0.136 0.000 2.184 29 G HA2 -0.187 3.774 3.960 0.001 0.000 0.206 29 G HA3 -0.187 3.774 3.960 0.001 0.000 0.206 29 G C 0.040 174.754 174.900 -0.309 0.000 0.995 29 G CA 0.127 45.092 45.100 -0.224 0.000 0.651 29 G HN 0.668 nan 8.290 nan 0.000 0.511 30 H N 1.162 120.144 119.070 -0.146 0.000 2.652 30 H HA 0.295 4.852 4.556 0.001 0.000 0.349 30 H C 0.256 175.465 175.328 -0.199 0.000 1.099 30 H CA 0.164 56.140 56.048 -0.119 0.000 1.417 30 H CB 0.454 30.181 29.762 -0.058 0.000 1.457 30 H HN 0.323 nan 8.280 nan 0.000 0.568 31 H N 1.480 120.631 119.070 0.136 0.000 2.481 31 H HA 0.260 4.816 4.556 0.000 0.000 0.339 31 H C -0.213 175.172 175.328 0.096 0.000 1.131 31 H CA -0.414 55.689 56.048 0.092 0.000 1.301 31 H CB 1.573 31.383 29.762 0.079 0.000 1.476 31 H HN 0.212 nan 8.280 nan 0.000 0.529 32 V N 3.870 123.887 119.914 0.173 0.000 2.656 32 V HA 0.344 4.464 4.120 0.001 0.000 0.307 32 V C -0.058 176.115 176.094 0.132 0.000 1.051 32 V CA -0.811 61.560 62.300 0.118 0.000 0.893 32 V CB 2.160 34.023 31.823 0.067 0.000 0.999 32 V HN 0.677 nan 8.190 nan 0.000 0.426 33 R N 2.965 123.551 120.500 0.143 0.000 2.337 33 R HA 0.795 5.136 4.340 0.001 0.000 0.319 33 R C -0.603 175.802 176.300 0.174 0.000 0.954 33 R CA -0.313 55.935 56.100 0.245 0.000 0.840 33 R CB 1.914 32.354 30.300 0.233 0.000 1.164 33 R HN 0.808 nan 8.270 nan 0.000 0.472 34 A N 2.636 125.566 122.820 0.183 0.000 2.356 34 A HA 0.294 4.614 4.320 0.001 0.000 0.310 34 A C -0.891 176.779 177.584 0.143 0.000 1.075 34 A CA -0.697 51.407 52.037 0.113 0.000 0.746 34 A CB 1.714 20.750 19.000 0.060 0.000 1.221 34 A HN 0.534 nan 8.150 nan 0.000 0.443 35 Q N 1.547 121.401 119.800 0.091 0.000 2.261 35 Q HA 0.559 4.899 4.340 0.001 0.000 0.252 35 Q C -0.836 175.204 176.000 0.068 0.000 0.915 35 Q CA -0.142 55.715 55.803 0.091 0.000 0.915 35 Q CB 1.340 30.096 28.738 0.030 0.000 1.204 35 Q HN 1.149 nan 8.270 nan 0.000 0.421 36 V N 1.170 121.125 119.914 0.068 0.000 3.007 36 V HA 0.256 4.376 4.120 0.001 0.000 0.311 36 V C 0.646 176.788 176.094 0.080 0.000 1.120 36 V CA -0.693 61.646 62.300 0.066 0.000 0.980 36 V CB 1.480 33.325 31.823 0.036 0.000 1.033 36 V HN 0.989 nan 8.190 nan 0.000 0.429 37 H N 2.722 121.803 119.070 0.018 0.000 2.353 37 H HA 0.178 4.734 4.556 0.001 0.000 0.300 37 H C 0.974 176.311 175.328 0.015 0.000 1.090 37 H CA 1.832 57.891 56.048 0.018 0.000 1.327 37 H CB 0.261 30.032 29.762 0.015 0.000 1.383 37 H HN 1.075 nan 8.280 nan 0.000 0.508 38 S N -1.581 114.099 115.700 -0.033 0.000 2.556 38 S HA 0.264 4.734 4.470 0.001 0.000 0.271 38 S C 0.461 175.047 174.600 -0.023 0.000 1.135 38 S CA -0.765 57.386 58.200 -0.081 0.000 0.858 38 S CB 1.081 64.247 63.200 -0.057 0.000 1.114 38 S HN 0.212 nan 8.310 nan 0.000 0.468 39 L N 0.827 122.028 121.223 -0.037 0.000 2.465 39 L HA 0.091 4.431 4.340 0.001 0.000 0.224 39 L C 1.287 178.147 176.870 -0.017 0.000 1.145 39 L CA 0.501 55.322 54.840 -0.031 0.000 0.834 39 L CB -0.561 41.472 42.059 -0.043 0.000 0.944 39 L HN 0.720 nan 8.230 nan 0.000 0.451 40 K N 0.672 121.067 120.400 -0.008 0.000 2.126 40 K HA 0.559 4.880 4.320 0.001 0.000 0.257 40 K C 0.095 176.701 176.600 0.011 0.000 1.007 40 K CA 0.110 56.398 56.287 0.001 0.000 0.928 40 K CB 1.090 33.593 32.500 0.007 0.000 1.013 40 K HN -0.030 nan 8.250 nan 0.000 0.473 41 G N 0.561 109.366 108.800 0.009 0.000 2.592 41 G HA2 -0.137 3.824 3.960 0.001 0.000 0.685 41 G HA3 -0.137 3.824 3.960 0.001 0.000 0.685 41 G C 0.018 174.920 174.900 0.005 0.000 1.278 41 G CA -0.481 44.626 45.100 0.012 0.000 0.822 41 G HN 0.563 nan 8.290 nan 0.000 0.652 42 L N 1.235 122.461 121.223 0.005 0.000 2.012 42 L HA -0.124 4.216 4.340 0.001 0.000 0.210 42 L C 2.931 179.798 176.870 -0.005 0.000 1.073 42 L CA 1.267 56.106 54.840 -0.001 0.000 0.748 42 L CB -0.386 41.674 42.059 0.001 0.000 0.891 42 L HN 0.667 nan 8.230 nan 0.000 0.431 43 I N -0.093 120.475 120.570 -0.004 0.000 2.163 43 I HA -0.230 3.941 4.170 0.001 0.000 0.240 43 I C 2.878 178.990 176.117 -0.008 0.000 1.081 43 I CA 1.609 62.904 61.300 -0.008 0.000 1.353 43 I CB -1.708 36.288 38.000 -0.007 0.000 1.054 43 I HN 0.176 nan 8.210 nan 0.000 0.407 44 A N 0.796 123.615 122.820 -0.003 0.000 1.883 44 A HA -0.236 4.085 4.320 0.001 0.000 0.217 44 A C 2.253 179.827 177.584 -0.017 0.000 1.186 44 A CA 1.909 53.941 52.037 -0.007 0.000 0.624 44 A CB -0.797 18.203 19.000 -0.001 0.000 0.822 44 A HN 0.518 nan 8.150 nan 0.000 0.444 45 E N -0.827 119.365 120.200 -0.014 0.000 2.153 45 E HA -0.202 4.148 4.350 0.001 0.000 0.194 45 E C 2.092 178.680 176.600 -0.019 0.000 0.988 45 E CA 1.058 57.447 56.400 -0.018 0.000 0.811 45 E CB -0.124 29.568 29.700 -0.013 0.000 0.746 45 E HN 0.807 nan 8.360 nan 0.000 0.466 46 E N 1.039 121.229 120.200 -0.017 0.000 2.047 46 E HA -0.182 4.169 4.350 0.001 0.000 0.191 46 E C 2.161 178.748 176.600 -0.021 0.000 0.987 46 E CA 0.741 57.130 56.400 -0.018 0.000 0.799 46 E CB 0.027 29.717 29.700 -0.018 0.000 0.752 46 E HN 0.232 nan 8.360 nan 0.000 0.449 47 L N 0.629 121.839 121.223 -0.021 0.000 2.093 47 L HA -0.166 4.174 4.340 0.001 0.000 0.208 47 L C 2.893 179.745 176.870 -0.029 0.000 1.085 47 L CA 1.116 55.943 54.840 -0.023 0.000 0.755 47 L CB -0.513 41.535 42.059 -0.018 0.000 0.904 47 L HN 0.271 nan 8.230 nan 0.000 0.435 48 Q N 0.327 120.106 119.800 -0.035 0.000 2.181 48 Q HA -0.204 4.137 4.340 0.001 0.000 0.205 48 Q C 2.100 178.078 176.000 -0.038 0.000 0.980 48 Q CA 1.571 57.345 55.803 -0.047 0.000 0.862 48 Q CB -0.004 28.704 28.738 -0.050 0.000 0.905 48 Q HN 0.546 nan 8.270 nan 0.000 0.429 49 A N 0.057 122.860 122.820 -0.029 0.000 2.206 49 A HA 0.108 4.429 4.320 0.001 0.000 0.211 49 A C 0.767 178.338 177.584 -0.020 0.000 1.158 49 A CA -0.025 51.998 52.037 -0.023 0.000 0.761 49 A CB -0.062 18.926 19.000 -0.020 0.000 0.801 49 A HN 0.306 nan 8.150 nan 0.000 0.473 50 I N 0.634 121.191 120.570 -0.021 0.000 2.379 50 I HA 0.126 4.296 4.170 0.001 0.000 0.290 50 I C -1.531 174.578 176.117 -0.013 0.000 1.063 50 I CA -1.864 59.425 61.300 -0.018 0.000 1.351 50 I CB 1.299 39.288 38.000 -0.019 0.000 1.410 50 I HN 0.039 nan 8.210 nan 0.000 0.505 51 P HA -0.211 nan 4.420 nan 0.000 0.217 51 P C 0.917 178.232 177.300 0.025 0.000 1.162 51 P CA 1.480 64.583 63.100 0.004 0.000 0.901 51 P CB 0.071 31.773 31.700 0.003 0.000 0.793 52 N N -1.104 117.601 118.700 0.008 0.000 2.571 52 N HA -0.014 4.726 4.740 0.001 0.000 0.189 52 N C -0.083 175.469 175.510 0.069 0.000 1.154 52 N CA 0.456 53.522 53.050 0.026 0.000 0.907 52 N CB -0.288 38.120 38.487 -0.132 0.000 0.977 52 N HN 0.087 nan 8.380 nan 0.000 0.449 53 V N 0.627 120.560 119.914 0.031 0.000 2.427 53 V HA 0.321 4.441 4.120 0.001 0.000 0.286 53 V C 0.220 176.300 176.094 -0.023 0.000 1.034 53 V CA -0.434 61.875 62.300 0.016 0.000 0.893 53 V CB 1.874 33.693 31.823 -0.007 0.000 0.982 53 V HN -0.064 nan 8.190 nan 0.000 0.452 54 T N 6.215 120.740 114.554 -0.049 0.000 2.841 54 T HA 0.600 4.950 4.350 0.001 0.000 0.285 54 T C -0.473 174.020 174.700 -0.346 0.000 0.991 54 T CA -0.351 61.625 62.100 -0.207 0.000 0.966 54 T CB 0.987 69.734 68.868 -0.202 0.000 0.962 54 T HN 0.338 nan 8.240 nan 0.000 0.438 55 L N 3.092 124.059 121.223 -0.427 0.000 2.343 55 L HA 0.645 4.986 4.340 0.001 0.000 0.275 55 L C -0.986 175.490 176.870 -0.657 0.000 1.056 55 L CA -0.866 53.758 54.840 -0.359 0.000 0.804 55 L CB 0.978 42.930 42.059 -0.177 0.000 1.203 55 L HN 0.586 nan 8.230 nan 0.000 0.440 56 F N 1.689 121.620 119.950 -0.031 0.000 2.500 56 F HA 0.252 4.779 4.527 0.000 0.000 0.349 56 F C 0.095 175.873 175.800 -0.038 0.000 1.127 56 F CA -0.903 57.075 58.000 -0.036 0.000 0.998 56 F CB 1.445 40.416 39.000 -0.048 0.000 1.237 56 F HN 0.397 nan 8.300 nan 0.000 0.439 57 Q N 2.289 122.129 119.800 0.067 0.000 2.259 57 Q HA 0.816 5.157 4.340 0.001 0.000 0.246 57 Q C -0.061 175.942 176.000 0.006 0.000 0.920 57 Q CA -0.486 55.323 55.803 0.011 0.000 0.895 57 Q CB 2.092 30.805 28.738 -0.043 0.000 1.220 57 Q HN 0.871 nan 8.270 nan 0.000 0.439 58 G N 1.842 110.619 108.800 -0.039 0.000 2.333 58 G HA2 0.122 4.083 3.960 0.001 0.000 0.330 58 G HA3 0.122 4.083 3.960 0.001 0.000 0.330 58 G C -3.190 171.724 174.900 0.023 0.000 1.465 58 G CA -0.717 44.361 45.100 -0.037 0.000 0.996 58 G HN 0.629 nan 8.290 nan 0.000 0.655 59 P HA 0.387 nan 4.420 nan 0.000 0.282 59 P C 0.798 178.148 177.300 0.083 0.000 1.249 59 P CA -0.545 62.639 63.100 0.140 0.000 0.806 59 P CB 1.716 33.506 31.700 0.150 0.000 0.984 60 L N 1.105 122.377 121.223 0.082 0.000 2.249 60 L HA 0.046 4.387 4.340 0.001 0.000 0.207 60 L C 1.382 178.282 176.870 0.050 0.000 1.090 60 L CA 0.021 54.895 54.840 0.057 0.000 0.802 60 L CB -0.262 41.832 42.059 0.058 0.000 0.947 60 L HN 0.319 nan 8.230 nan 0.000 0.453 61 L N 2.359 123.613 121.223 0.052 0.000 2.700 61 L HA -0.074 4.266 4.340 0.001 0.000 0.272 61 L C 0.380 177.270 176.870 0.034 0.000 1.176 61 L CA 0.522 55.386 54.840 0.040 0.000 0.961 61 L CB -0.599 41.484 42.059 0.039 0.000 1.249 61 L HN 0.301 nan 8.230 nan 0.000 0.487 62 N N 2.994 121.710 118.700 0.027 0.000 2.725 62 N HA -0.268 4.472 4.740 0.001 0.000 0.251 62 N C -0.383 175.141 175.510 0.023 0.000 1.031 62 N CA 0.970 54.033 53.050 0.021 0.000 0.720 62 N CB -1.206 37.292 38.487 0.018 0.000 0.930 62 N HN 0.740 nan 8.380 nan 0.000 0.543 63 N N 0.130 118.846 118.700 0.027 0.000 2.703 63 N HA 0.232 4.973 4.740 0.001 0.000 0.283 63 N C 0.876 176.401 175.510 0.023 0.000 1.851 63 N CA -0.315 52.750 53.050 0.024 0.000 0.826 63 N CB 0.269 38.772 38.487 0.026 0.000 1.239 63 N HN -0.074 nan 8.380 nan 0.000 0.495 64 V N 1.385 121.315 119.914 0.026 0.000 2.392 64 V HA -0.120 4.001 4.120 0.001 0.000 0.249 64 V C -0.782 175.327 176.094 0.025 0.000 1.059 64 V CA 1.673 63.993 62.300 0.034 0.000 1.051 64 V CB -0.936 30.906 31.823 0.031 0.000 0.658 64 V HN 0.393 nan 8.190 nan 0.000 0.455 65 P HA -0.157 nan 4.420 nan 0.000 0.216 65 P C 1.905 179.187 177.300 -0.029 0.000 1.150 65 P CA 1.153 64.251 63.100 -0.004 0.000 0.837 65 P CB -0.057 31.642 31.700 -0.002 0.000 0.786 66 L N -1.664 119.542 121.223 -0.027 0.000 2.141 66 L HA -0.063 4.278 4.340 0.001 0.000 0.209 66 L C 2.155 178.959 176.870 -0.109 0.000 1.094 66 L CA 1.808 56.611 54.840 -0.062 0.000 0.763 66 L CB -1.000 41.045 42.059 -0.022 0.000 0.908 66 L HN -0.086 nan 8.230 nan 0.000 0.437 67 M N -1.168 118.405 119.600 -0.044 0.000 2.132 67 M HA -0.155 4.326 4.480 0.001 0.000 0.263 67 M C 1.755 178.070 176.300 0.025 0.000 1.065 67 M CA 1.488 56.774 55.300 -0.024 0.000 1.122 67 M CB -0.552 32.121 32.600 0.120 0.000 1.365 67 M HN 0.173 nan 8.290 nan 0.000 0.411 68 D N 0.170 120.597 120.400 0.046 0.000 2.097 68 D HA -0.124 4.517 4.640 0.001 0.000 0.195 68 D C 1.983 178.257 176.300 -0.043 0.000 0.989 68 D CA 1.638 55.674 54.000 0.059 0.000 0.827 68 D CB -0.514 40.301 40.800 0.025 0.000 0.966 68 D HN 0.289 nan 8.370 nan 0.000 0.456 69 T N 1.487 115.948 114.554 -0.155 0.000 2.684 69 T HA -0.161 4.190 4.350 0.001 0.000 0.267 69 T C 1.961 176.355 174.700 -0.510 0.000 1.036 69 T CA 0.634 62.544 62.100 -0.317 0.000 1.148 69 T CB -0.412 68.224 68.868 -0.387 0.000 0.863 69 T HN 0.028 nan 8.240 nan 0.000 0.436 70 L N 0.557 121.460 121.223 -0.533 0.000 1.990 70 L HA -0.043 4.297 4.340 0.001 0.000 0.213 70 L C 1.759 178.366 176.870 -0.439 0.000 1.072 70 L CA 1.871 56.350 54.840 -0.602 0.000 0.755 70 L CB -0.782 40.895 42.059 -0.637 0.000 0.889 70 L HN 0.196 nan 8.230 nan 0.000 0.432 71 F N -0.074 119.808 119.950 -0.115 0.000 2.748 71 F HA 0.087 4.614 4.527 0.001 0.000 0.299 71 F C 1.275 177.019 175.800 -0.093 0.000 1.154 71 F CA -0.077 57.883 58.000 -0.066 0.000 1.446 71 F CB -0.769 38.221 39.000 -0.015 0.000 1.112 71 F HN 0.172 nan 8.300 nan 0.000 0.584 72 E N 0.413 120.620 120.200 0.011 0.000 2.406 72 E HA 0.226 4.576 4.350 0.001 0.000 0.258 72 E C 1.298 177.872 176.600 -0.044 0.000 1.043 72 E CA 0.708 57.093 56.400 -0.025 0.000 0.929 72 E CB -0.010 29.649 29.700 -0.068 0.000 0.969 72 E HN 0.495 nan 8.360 nan 0.000 0.462 73 G N 2.754 111.512 108.800 -0.071 0.000 2.184 73 G HA2 -0.325 3.636 3.960 0.001 0.000 0.264 73 G HA3 -0.325 3.636 3.960 0.001 0.000 0.264 73 G C 0.220 174.957 174.900 -0.272 0.000 0.975 73 G CA 0.164 45.183 45.100 -0.135 0.000 0.642 73 G HN 0.810 nan 8.290 nan 0.000 0.536 74 A N -0.851 121.859 122.820 -0.183 0.000 2.316 74 A HA 0.777 5.098 4.320 0.001 0.000 0.284 74 A C 0.534 177.934 177.584 -0.306 0.000 1.115 74 A CA 0.559 52.506 52.037 -0.150 0.000 0.812 74 A CB 0.507 19.555 19.000 0.080 0.000 1.064 74 A HN 0.574 nan 8.150 nan 0.000 0.489 75 H N 0.367 119.481 119.070 0.073 0.000 3.058 75 H HA 0.422 4.978 4.556 0.001 0.000 0.258 75 H C -0.425 174.924 175.328 0.034 0.000 1.015 75 H CA 0.058 56.140 56.048 0.057 0.000 1.210 75 H CB 0.355 30.144 29.762 0.045 0.000 1.481 75 H HN 0.421 nan 8.280 nan 0.000 0.492 76 L N 0.235 121.491 121.223 0.055 0.000 2.371 76 L HA 0.845 5.186 4.340 0.001 0.000 0.262 76 L C -0.919 175.936 176.870 -0.025 0.000 1.006 76 L CA -1.327 53.434 54.840 -0.132 0.000 0.818 76 L CB 2.411 44.035 42.059 -0.725 0.000 1.354 76 L HN 0.036 nan 8.230 nan 0.000 0.415 77 A N 1.561 124.438 122.820 0.095 0.000 2.520 77 A HA 0.756 5.076 4.320 0.001 0.000 0.298 77 A C -1.875 175.846 177.584 0.227 0.000 1.051 77 A CA -0.336 51.799 52.037 0.163 0.000 0.690 77 A CB 1.598 20.713 19.000 0.193 0.000 1.281 77 A HN 0.592 nan 8.150 nan 0.000 0.402 78 F N 3.915 123.898 119.950 0.054 0.000 2.507 78 F HA 0.710 5.238 4.527 0.001 0.000 0.328 78 F C -1.335 174.426 175.800 -0.065 0.000 1.136 78 F CA -0.848 57.151 58.000 -0.001 0.000 0.930 78 F CB 1.045 40.078 39.000 0.054 0.000 1.166 78 F HN 0.380 nan 8.300 nan 0.000 0.436 79 I N 5.880 125.882 120.570 -0.947 0.000 2.418 79 I HA 0.286 4.456 4.170 0.001 0.000 0.287 79 I C -1.060 174.584 176.117 -0.789 0.000 1.008 79 I CA -0.558 60.364 61.300 -0.630 0.000 1.104 79 I CB 1.531 39.427 38.000 -0.173 0.000 1.264 79 I HN 0.709 nan 8.210 nan 0.000 0.438 80 N N 4.731 123.079 118.700 -0.588 0.000 2.540 80 N HA 0.396 5.136 4.740 0.001 0.000 0.275 80 N C -0.318 175.118 175.510 -0.125 0.000 1.053 80 N CA -0.228 52.589 53.050 -0.388 0.000 0.876 80 N CB 1.581 39.925 38.487 -0.237 0.000 1.284 80 N HN 0.688 nan 8.380 nan 0.000 0.518 81 T N 0.226 114.758 114.554 -0.036 0.000 2.849 81 T HA 0.581 4.931 4.350 0.001 0.000 0.276 81 T C 0.057 174.791 174.700 0.057 0.000 0.971 81 T CA -0.327 61.807 62.100 0.057 0.000 0.949 81 T CB 1.693 70.651 68.868 0.150 0.000 1.093 81 T HN 0.256 nan 8.240 nan 0.000 0.545 82 T N 0.373 114.967 114.554 0.066 0.000 2.900 82 T HA 0.434 4.785 4.350 0.001 0.000 0.303 82 T C 1.105 175.842 174.700 0.062 0.000 1.142 82 T CA -0.434 61.704 62.100 0.063 0.000 1.007 82 T CB 1.820 70.713 68.868 0.042 0.000 1.156 82 T HN 0.768 nan 8.240 nan 0.000 0.490 83 S N 0.978 116.717 115.700 0.066 0.000 2.527 83 S HA -0.100 4.371 4.470 0.001 0.000 0.222 83 S C 1.702 176.321 174.600 0.033 0.000 0.985 83 S CA 0.119 58.353 58.200 0.058 0.000 0.921 83 S CB -0.217 63.026 63.200 0.072 0.000 0.772 83 S HN 0.581 nan 8.310 nan 0.000 0.529 84 Q N 2.399 122.209 119.800 0.016 0.000 2.082 84 Q HA -0.166 4.175 4.340 0.001 0.000 0.211 84 Q C 2.352 178.344 176.000 -0.014 0.000 1.002 84 Q CA 2.135 57.933 55.803 -0.009 0.000 0.868 84 Q CB -1.212 27.505 28.738 -0.034 0.000 0.931 84 Q HN 0.792 nan 8.270 nan 0.000 0.414 85 A N 0.319 123.131 122.820 -0.014 0.000 2.206 85 A HA 0.366 4.686 4.320 0.001 0.000 0.211 85 A C 1.039 178.627 177.584 0.008 0.000 1.158 85 A CA 1.028 53.058 52.037 -0.012 0.000 0.761 85 A CB -0.498 18.497 19.000 -0.009 0.000 0.801 85 A HN 0.515 nan 8.150 nan 0.000 0.473 86 G N -1.072 107.738 108.800 0.017 0.000 2.814 86 G HA2 0.018 3.978 3.960 0.001 0.000 0.677 86 G HA3 0.018 3.978 3.960 0.001 0.000 0.677 86 G C -0.216 174.700 174.900 0.026 0.000 1.429 86 G CA -0.185 44.929 45.100 0.023 0.000 0.868 86 G HN 0.672 nan 8.290 nan 0.000 0.553 87 D N -0.948 119.468 120.400 0.026 0.000 2.800 87 D HA -0.160 4.481 4.640 0.001 0.000 0.232 87 D C 1.227 177.545 176.300 0.030 0.000 1.137 87 D CA 1.623 55.636 54.000 0.022 0.000 0.718 87 D CB -0.750 40.059 40.800 0.015 0.000 1.084 87 D HN 0.893 nan 8.370 nan 0.000 0.432 88 E N 0.065 120.293 120.200 0.047 0.000 2.153 88 E HA -0.156 4.195 4.350 0.001 0.000 0.194 88 E C 2.300 178.937 176.600 0.062 0.000 0.988 88 E CA 0.766 57.208 56.400 0.069 0.000 0.811 88 E CB 0.034 29.791 29.700 0.096 0.000 0.746 88 E HN 0.524 nan 8.360 nan 0.000 0.466 89 I N 0.674 121.266 120.570 0.037 0.000 2.252 89 I HA -0.202 3.969 4.170 0.001 0.000 0.245 89 I C 2.530 178.610 176.117 -0.061 0.000 1.102 89 I CA 0.908 62.206 61.300 -0.003 0.000 1.385 89 I CB -0.283 37.713 38.000 -0.006 0.000 1.064 89 I HN 0.179 nan 8.210 nan 0.000 0.414 90 A N 0.973 123.766 122.820 -0.045 0.000 1.930 90 A HA -0.110 4.210 4.320 0.001 0.000 0.217 90 A C 2.285 179.839 177.584 -0.049 0.000 1.175 90 A CA 1.219 53.215 52.037 -0.068 0.000 0.627 90 A CB -0.662 18.315 19.000 -0.038 0.000 0.815 90 A HN 0.347 nan 8.150 nan 0.000 0.443 91 I N -0.345 120.223 120.570 -0.003 0.000 2.252 91 I HA -0.183 3.987 4.170 0.001 0.000 0.245 91 I C 2.695 178.838 176.117 0.043 0.000 1.102 91 I CA 1.107 62.425 61.300 0.031 0.000 1.385 91 I CB -0.620 37.414 38.000 0.055 0.000 1.064 91 I HN 0.401 nan 8.210 nan 0.000 0.414 92 G N 0.934 109.753 108.800 0.031 0.000 2.422 92 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 92 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 92 G C 1.757 176.624 174.900 -0.056 0.000 1.146 92 G CA 0.581 45.694 45.100 0.022 0.000 0.769 92 G HN 0.326 nan 8.290 nan 0.000 0.547 93 K N 0.084 120.374 120.400 -0.184 0.000 2.062 93 K HA -0.019 4.301 4.320 0.001 0.000 0.205 93 K C 2.134 178.647 176.600 -0.143 0.000 1.051 93 K CA 1.059 57.118 56.287 -0.381 0.000 0.941 93 K CB -0.106 31.941 32.500 -0.756 0.000 0.719 93 K HN 0.065 nan 8.250 nan 0.000 0.440 94 D N 1.286 121.641 120.400 -0.074 0.000 2.123 94 D HA -0.139 4.501 4.640 0.001 0.000 0.196 94 D C 1.914 178.269 176.300 0.092 0.000 0.992 94 D CA 1.029 55.034 54.000 0.008 0.000 0.833 94 D CB -0.142 40.671 40.800 0.020 0.000 0.954 94 D HN 0.082 nan 8.370 nan 0.000 0.455 95 L N 0.407 121.722 121.223 0.153 0.000 2.017 95 L HA -0.146 4.194 4.340 0.001 0.000 0.208 95 L C 2.535 179.551 176.870 0.243 0.000 1.073 95 L CA 1.174 56.213 54.840 0.331 0.000 0.745 95 L CB -0.417 41.879 42.059 0.396 0.000 0.894 95 L HN -0.025 nan 8.230 nan 0.000 0.432 96 A N -0.019 122.865 122.820 0.108 0.000 1.883 96 A HA -0.252 4.069 4.320 0.001 0.000 0.217 96 A C 1.944 179.437 177.584 -0.152 0.000 1.186 96 A CA 2.117 54.053 52.037 -0.167 0.000 0.624 96 A CB -0.605 18.348 19.000 -0.079 0.000 0.822 96 A HN 0.373 nan 8.150 nan 0.000 0.444 97 D N 0.061 120.462 120.400 0.003 0.000 2.117 97 D HA -0.070 4.570 4.640 0.001 0.000 0.197 97 D C 2.227 178.495 176.300 -0.054 0.000 0.987 97 D CA 1.555 55.554 54.000 -0.002 0.000 0.829 97 D CB -0.500 40.330 40.800 0.050 0.000 0.961 97 D HN 0.436 nan 8.370 nan 0.000 0.460 98 A N 1.043 123.856 122.820 -0.013 0.000 1.902 98 A HA -0.056 4.264 4.320 0.001 0.000 0.217 98 A C 2.318 179.761 177.584 -0.236 0.000 1.181 98 A CA 2.220 54.269 52.037 0.021 0.000 0.623 98 A CB -0.656 18.510 19.000 0.277 0.000 0.818 98 A HN 0.243 nan 8.150 nan 0.000 0.443 99 A N -0.095 122.330 122.820 -0.658 0.000 1.930 99 A HA -0.116 4.205 4.320 0.001 0.000 0.217 99 A C 2.061 179.401 177.584 -0.408 0.000 1.175 99 A CA 2.297 53.742 52.037 -0.985 0.000 0.627 99 A CB -0.374 18.084 19.000 -0.902 0.000 0.815 99 A HN 0.471 nan 8.150 nan 0.000 0.443 100 K N 0.293 120.518 120.400 -0.290 0.000 2.026 100 K HA -0.066 4.254 4.320 0.001 0.000 0.208 100 K C 2.060 178.590 176.600 -0.116 0.000 1.048 100 K CA 1.660 57.841 56.287 -0.177 0.000 0.929 100 K CB -0.406 32.003 32.500 -0.152 0.000 0.713 100 K HN 0.409 nan 8.250 nan 0.000 0.439 101 R N -0.110 120.332 120.500 -0.096 0.000 2.105 101 R HA -0.082 4.259 4.340 0.001 0.000 0.239 101 R C 2.245 178.521 176.300 -0.040 0.000 1.135 101 R CA 1.232 57.302 56.100 -0.050 0.000 0.967 101 R CB -0.519 29.767 30.300 -0.023 0.000 0.861 101 R HN 0.346 nan 8.270 nan 0.000 0.442 102 A N -0.011 122.774 122.820 -0.057 0.000 1.972 102 A HA -0.048 4.272 4.320 0.001 0.000 0.219 102 A C 1.909 179.477 177.584 -0.027 0.000 1.169 102 A CA 1.695 53.717 52.037 -0.025 0.000 0.635 102 A CB -0.611 18.383 19.000 -0.011 0.000 0.810 102 A HN 0.515 nan 8.150 nan 0.000 0.446 103 G N -1.850 106.925 108.800 -0.042 0.000 2.302 103 G HA2 -0.416 3.545 3.960 0.001 0.000 0.263 103 G HA3 -0.416 3.545 3.960 0.001 0.000 0.263 103 G C 1.249 176.150 174.900 0.002 0.000 0.995 103 G CA 1.796 46.883 45.100 -0.021 0.000 0.622 103 G HN 1.469 nan 8.290 nan 0.000 0.538 104 T N -1.275 113.279 114.554 0.000 0.000 3.081 104 T HA 0.505 4.855 4.350 0.001 0.000 0.250 104 T C 1.020 175.758 174.700 0.062 0.000 1.100 104 T CA 0.220 62.338 62.100 0.030 0.000 1.038 104 T CB 0.293 69.129 68.868 -0.053 0.000 0.962 104 T HN 0.309 nan 8.240 nan 0.000 0.516 105 I N 2.962 123.554 120.570 0.037 0.000 2.421 105 I HA 0.216 4.386 4.170 0.001 0.000 0.291 105 I C 1.104 177.296 176.117 0.124 0.000 1.089 105 I CA 0.085 61.439 61.300 0.090 0.000 1.354 105 I CB 0.663 38.698 38.000 0.059 0.000 1.413 105 I HN 0.341 nan 8.210 nan 0.000 0.513 106 Q N 4.240 124.145 119.800 0.175 0.000 2.354 106 Q HA 0.094 4.434 4.340 0.001 0.000 0.203 106 Q C 0.214 176.358 176.000 0.240 0.000 0.933 106 Q CA 0.757 56.662 55.803 0.170 0.000 0.901 106 Q CB 0.467 29.303 28.738 0.163 0.000 1.007 106 Q HN 0.622 nan 8.270 nan 0.000 0.495 107 H N -0.859 118.329 119.070 0.198 0.000 3.149 107 H HA 0.192 4.748 4.556 0.001 0.000 0.334 107 H C -2.099 173.448 175.328 0.364 0.000 1.000 107 H CA -0.850 55.363 56.048 0.276 0.000 1.415 107 H CB 1.080 31.055 29.762 0.355 0.000 1.819 107 H HN 0.048 nan 8.280 nan 0.000 0.486 108 Y N 6.760 127.267 120.300 0.345 0.000 2.356 108 Y HA 0.397 4.948 4.550 0.000 0.000 0.334 108 Y C -1.085 174.869 175.900 0.090 0.000 0.958 108 Y CA -0.697 57.520 58.100 0.196 0.000 1.196 108 Y CB 0.507 39.030 38.460 0.104 0.000 1.137 108 Y HN 0.491 nan 8.280 nan 0.000 0.485 109 I N 7.500 128.064 120.570 -0.011 0.000 2.321 109 I HA 0.151 4.322 4.170 0.001 0.000 0.291 109 I C -1.174 174.886 176.117 -0.096 0.000 0.998 109 I CA -0.852 60.394 61.300 -0.091 0.000 1.227 109 I CB 0.822 38.738 38.000 -0.139 0.000 1.368 109 I HN 0.557 nan 8.210 nan 0.000 0.466 110 Y N 5.818 126.044 120.300 -0.123 0.000 2.352 110 Y HA 0.325 4.875 4.550 0.001 0.000 0.339 110 Y C 0.207 176.140 175.900 0.055 0.000 0.992 110 Y CA -0.685 57.410 58.100 -0.008 0.000 1.100 110 Y CB 1.856 40.535 38.460 0.365 0.000 1.192 110 Y HN 0.478 nan 8.280 nan 0.000 0.458 111 S N 4.774 120.021 115.700 -0.756 0.000 2.405 111 S HA 0.366 4.837 4.470 0.001 0.000 0.291 111 S C -0.264 173.882 174.600 -0.757 0.000 1.137 111 S CA -0.151 57.740 58.200 -0.516 0.000 1.061 111 S CB -0.335 62.663 63.200 -0.336 0.000 1.001 111 S HN 0.732 nan 8.310 nan 0.000 0.507 112 S N 4.519 119.919 115.700 -0.500 0.000 2.747 112 S HA 0.852 5.322 4.470 0.001 0.000 0.300 112 S C -0.807 173.382 174.600 -0.684 0.000 1.121 112 S CA -0.708 57.226 58.200 -0.443 0.000 0.995 112 S CB 0.668 63.749 63.200 -0.198 0.000 1.113 112 S HN 0.719 nan 8.310 nan 0.000 0.547 113 M N 1.606 120.998 119.600 -0.347 0.000 2.622 113 M HA 0.504 4.985 4.480 0.001 0.000 0.276 113 M C -2.813 173.622 176.300 0.224 0.000 1.265 113 M CA -2.107 53.083 55.300 -0.183 0.000 0.850 113 M CB 1.388 33.878 32.600 -0.183 0.000 1.720 113 M HN 0.346 nan 8.290 nan 0.000 0.465 114 P HA 0.226 nan 4.420 nan 0.000 0.276 114 P C -0.955 176.512 177.300 0.278 0.000 1.244 114 P CA -0.125 63.110 63.100 0.225 0.000 0.801 114 P CB 0.572 32.319 31.700 0.079 0.000 1.006 115 D N 0.089 120.548 120.400 0.098 0.000 2.472 115 D HA 0.123 4.763 4.640 0.001 0.000 0.234 115 D C 0.518 176.956 176.300 0.230 0.000 1.088 115 D CA -0.285 53.827 54.000 0.186 0.000 0.882 115 D CB 0.010 40.853 40.800 0.072 0.000 1.037 115 D HN 0.289 nan 8.370 nan 0.000 0.520 116 H N 0.815 120.061 119.070 0.293 0.000 2.457 116 H HA -0.120 4.437 4.556 0.001 0.000 0.297 116 H C 2.079 177.610 175.328 0.337 0.000 1.092 116 H CA 1.773 58.073 56.048 0.420 0.000 1.309 116 H CB 0.305 30.249 29.762 0.304 0.000 1.382 116 H HN 0.374 nan 8.280 nan 0.000 0.535 117 S N -0.038 115.802 115.700 0.235 0.000 2.547 117 S HA -0.059 4.411 4.470 0.001 0.000 0.235 117 S C 1.617 176.141 174.600 -0.126 0.000 0.980 117 S CA 0.601 58.836 58.200 0.057 0.000 0.941 117 S CB -0.332 62.889 63.200 0.035 0.000 0.763 117 S HN 0.402 nan 8.310 nan 0.000 0.532 118 L N -1.117 119.929 121.223 -0.294 0.000 2.567 118 L HA 0.278 4.618 4.340 0.001 0.000 0.225 118 L C 0.875 177.239 176.870 -0.843 0.000 1.119 118 L CA 0.393 54.850 54.840 -0.639 0.000 0.871 118 L CB -0.149 41.332 42.059 -0.964 0.000 1.036 118 L HN 0.329 nan 8.230 nan 0.000 0.459 119 Y N -0.638 119.591 120.300 -0.119 0.000 2.527 119 Y HA 0.549 5.099 4.550 0.001 0.000 0.247 119 Y C 1.006 176.563 175.900 -0.572 0.000 1.138 119 Y CA -0.379 57.610 58.100 -0.185 0.000 1.228 119 Y CB 0.959 39.428 38.460 0.015 0.000 1.252 119 Y HN -0.012 nan 8.280 nan 0.000 0.531 120 G N 0.089 108.448 108.800 -0.735 0.000 2.342 120 G HA2 0.236 4.197 3.960 0.001 0.000 0.297 120 G HA3 0.236 4.197 3.960 0.001 0.000 0.297 120 G C -2.808 171.461 174.900 -1.051 0.000 1.313 120 G CA -1.019 43.274 45.100 -1.344 0.000 0.830 120 G HN -0.313 nan 8.290 nan 0.000 0.506 121 P HA 0.196 nan 4.420 nan 0.000 0.246 121 P C -0.837 176.181 177.300 -0.469 0.000 1.686 121 P CA 0.073 62.852 63.100 -0.535 0.000 0.867 121 P CB -0.250 31.254 31.700 -0.326 0.000 1.733 122 W N 1.536 122.678 121.300 -0.263 0.000 2.639 122 W HA 0.408 5.068 4.660 0.001 0.000 0.347 122 W C -2.162 174.283 176.519 -0.122 0.000 1.067 122 W CA -2.935 54.240 57.345 -0.283 0.000 1.218 122 W CB 0.433 29.756 29.460 -0.230 0.000 1.393 122 W HN -0.049 nan 8.180 nan 0.000 0.557 123 P HA 0.342 nan 4.420 nan 0.000 0.277 123 P C -0.589 176.766 177.300 0.091 0.000 1.240 123 P CA -0.229 62.915 63.100 0.073 0.000 0.798 123 P CB 1.214 32.930 31.700 0.027 0.000 0.979 124 A N 2.459 125.329 122.820 0.083 0.000 2.409 124 A HA 0.310 4.630 4.320 0.001 0.000 0.262 124 A C 0.222 177.827 177.584 0.034 0.000 1.113 124 A CA -0.507 51.603 52.037 0.122 0.000 0.790 124 A CB -0.143 18.928 19.000 0.117 0.000 1.046 124 A HN 0.375 nan 8.150 nan 0.000 0.496 125 V N 6.296 126.219 119.914 0.015 0.000 2.415 125 V HA 0.095 4.215 4.120 0.001 0.000 0.267 125 V C -0.887 175.131 176.094 -0.126 0.000 1.042 125 V CA -0.605 61.554 62.300 -0.235 0.000 1.000 125 V CB 0.756 32.175 31.823 -0.674 0.000 1.015 125 V HN 0.932 nan 8.190 nan 0.000 0.478 126 P HA -0.236 nan 4.420 nan 0.000 0.218 126 P C 1.142 178.453 177.300 0.018 0.000 1.152 126 P CA 1.821 64.902 63.100 -0.032 0.000 0.857 126 P CB 0.235 31.908 31.700 -0.045 0.000 0.787 127 M N -3.853 115.724 119.600 -0.037 0.000 2.431 127 M HA 0.094 4.574 4.480 0.001 0.000 0.237 127 M C 1.188 177.690 176.300 0.337 0.000 1.130 127 M CA 0.377 55.740 55.300 0.106 0.000 1.002 127 M CB -0.008 32.653 32.600 0.101 0.000 1.524 127 M HN -0.020 nan 8.290 nan 0.000 0.482 128 W N -0.251 121.119 121.300 0.117 0.000 3.127 128 W HA 0.390 5.050 4.660 0.001 0.000 0.248 128 W C 2.447 179.069 176.519 0.172 0.000 1.058 128 W CA 0.335 57.761 57.345 0.135 0.000 1.783 128 W CB -1.301 28.248 29.460 0.147 0.000 1.030 128 W HN 0.121 nan 8.180 nan 0.000 0.653 129 A N 1.516 124.586 122.820 0.418 0.000 1.927 129 A HA -0.204 4.116 4.320 0.001 0.000 0.220 129 A C -0.145 177.621 177.584 0.303 0.000 1.185 129 A CA 2.384 54.620 52.037 0.332 0.000 0.639 129 A CB -2.019 17.124 19.000 0.238 0.000 0.820 129 A HN 0.133 nan 8.150 nan 0.000 0.451 130 P HA -0.173 nan 4.420 nan 0.000 0.216 130 P C 1.148 178.588 177.300 0.233 0.000 1.150 130 P CA 1.604 64.823 63.100 0.199 0.000 0.843 130 P CB -0.083 31.715 31.700 0.163 0.000 0.787 131 K N -1.918 118.658 120.400 0.294 0.000 2.147 131 K HA -0.133 4.188 4.320 0.001 0.000 0.205 131 K C 1.943 178.767 176.600 0.373 0.000 1.049 131 K CA 1.087 57.593 56.287 0.365 0.000 0.936 131 K CB -0.631 32.034 32.500 0.275 0.000 0.722 131 K HN 0.116 nan 8.250 nan 0.000 0.446 132 F N 2.031 122.091 119.950 0.182 0.000 2.234 132 F HA -0.149 4.378 4.527 0.001 0.000 0.299 132 F C 2.067 177.914 175.800 0.079 0.000 1.087 132 F CA 1.235 59.316 58.000 0.137 0.000 1.340 132 F CB -0.240 38.864 39.000 0.173 0.000 1.031 132 F HN -0.089 nan 8.300 nan 0.000 0.500 133 T N -0.405 114.228 114.554 0.133 0.000 2.777 133 T HA -0.138 4.213 4.350 0.001 0.000 0.266 133 T C 2.233 176.897 174.700 -0.060 0.000 1.040 133 T CA 1.556 63.668 62.100 0.020 0.000 1.141 133 T CB -0.574 68.337 68.868 0.071 0.000 0.868 133 T HN 0.082 nan 8.240 nan 0.000 0.444 134 V N 1.454 121.341 119.914 -0.045 0.000 2.343 134 V HA -0.167 3.953 4.120 0.001 0.000 0.247 134 V C 2.525 178.467 176.094 -0.254 0.000 1.051 134 V CA 1.843 64.047 62.300 -0.161 0.000 1.036 134 V CB -0.578 31.085 31.823 -0.266 0.000 0.654 134 V HN 0.564 nan 8.190 nan 0.000 0.451 135 E N 0.675 120.704 120.200 -0.285 0.000 2.058 135 E HA -0.286 4.064 4.350 0.001 0.000 0.194 135 E C 2.020 178.282 176.600 -0.564 0.000 0.997 135 E CA 2.060 58.142 56.400 -0.530 0.000 0.801 135 E CB -0.257 29.013 29.700 -0.716 0.000 0.746 135 E HN 0.748 nan 8.360 nan 0.000 0.450 136 N N -1.058 117.332 118.700 -0.517 0.000 2.149 136 N HA -0.210 4.531 4.740 0.001 0.000 0.188 136 N C 1.792 177.191 175.510 -0.184 0.000 1.019 136 N CA 1.179 54.006 53.050 -0.372 0.000 0.857 136 N CB -0.213 38.080 38.487 -0.322 0.000 0.997 136 N HN 0.246 nan 8.380 nan 0.000 0.426 137 Y N 1.564 121.732 120.300 -0.220 0.000 2.200 137 Y HA -0.156 4.395 4.550 0.001 0.000 0.290 137 Y C 2.163 177.982 175.900 -0.136 0.000 1.137 137 Y CA 1.019 59.026 58.100 -0.154 0.000 1.163 137 Y CB -0.289 38.084 38.460 -0.144 0.000 0.988 137 Y HN -0.189 nan 8.280 nan 0.000 0.518 138 V N 0.928 120.820 119.914 -0.037 0.000 2.343 138 V HA -0.327 3.793 4.120 0.001 0.000 0.247 138 V C 2.312 178.398 176.094 -0.014 0.000 1.051 138 V CA 2.234 64.515 62.300 -0.032 0.000 1.036 138 V CB -0.629 31.305 31.823 0.184 0.000 0.654 138 V HN 0.360 nan 8.190 nan 0.000 0.451 139 R N -0.167 120.352 120.500 0.033 0.000 2.170 139 R HA -0.207 4.133 4.340 0.001 0.000 0.242 139 R C 2.094 178.358 176.300 -0.060 0.000 1.145 139 R CA 1.445 57.579 56.100 0.056 0.000 0.984 139 R CB -0.230 30.051 30.300 -0.031 0.000 0.869 139 R HN 0.637 nan 8.270 nan 0.000 0.455 140 Q N -0.101 119.589 119.800 -0.183 0.000 2.360 140 Q HA 0.159 4.499 4.340 0.001 0.000 0.202 140 Q C -0.010 175.846 176.000 -0.239 0.000 0.915 140 Q CA 0.045 55.721 55.803 -0.211 0.000 0.943 140 Q CB 0.453 29.030 28.738 -0.268 0.000 1.064 140 Q HN 0.255 nan 8.270 nan 0.000 0.511 141 L N -0.379 120.693 121.223 -0.251 0.000 2.399 141 L HA 0.261 4.602 4.340 0.001 0.000 0.266 141 L C 1.438 178.227 176.870 -0.134 0.000 1.114 141 L CA -0.357 54.347 54.840 -0.227 0.000 0.804 141 L CB 0.749 42.647 42.059 -0.268 0.000 1.146 141 L HN 0.161 nan 8.230 nan 0.000 0.451 142 G N 2.639 111.372 108.800 -0.111 0.000 2.625 142 G HA2 -0.025 3.936 3.960 0.001 0.000 0.214 142 G HA3 -0.025 3.936 3.960 0.001 0.000 0.214 142 G C 0.514 175.383 174.900 -0.051 0.000 1.132 142 G CA -0.056 45.002 45.100 -0.070 0.000 0.782 142 G HN 0.514 nan 8.290 nan 0.000 0.538 143 L N -1.535 119.649 121.223 -0.066 0.000 2.357 143 L HA 0.670 5.010 4.340 0.001 0.000 0.273 143 L C -2.723 174.156 176.870 0.015 0.000 1.080 143 L CA -2.326 52.497 54.840 -0.028 0.000 0.803 143 L CB 1.229 43.258 42.059 -0.050 0.000 1.174 143 L HN -0.278 nan 8.230 nan 0.000 0.443 144 P HA 0.139 nan 4.420 nan 0.000 0.268 144 P C -0.994 176.408 177.300 0.169 0.000 1.204 144 P CA 0.057 63.198 63.100 0.070 0.000 0.768 144 P CB 1.047 32.746 31.700 -0.001 0.000 0.842 145 S N 1.071 116.860 115.700 0.149 0.000 2.569 145 S HA 0.809 5.279 4.470 0.001 0.000 0.280 145 S C -0.824 173.724 174.600 -0.086 0.000 1.111 145 S CA -0.633 57.620 58.200 0.088 0.000 0.887 145 S CB 1.578 64.779 63.200 0.001 0.000 1.095 145 S HN 0.258 nan 8.310 nan 0.000 0.476 146 T N 1.914 116.281 114.554 -0.312 0.000 2.909 146 T HA 0.654 5.005 4.350 0.001 0.000 0.299 146 T C -1.649 172.649 174.700 -0.670 0.000 1.073 146 T CA -0.397 61.533 62.100 -0.284 0.000 0.999 146 T CB 0.696 69.591 68.868 0.045 0.000 1.098 146 T HN 0.517 nan 8.240 nan 0.000 0.477 147 F N 1.971 122.076 119.950 0.258 0.000 2.477 147 F HA 0.575 5.103 4.527 0.001 0.000 0.335 147 F C 0.222 176.163 175.800 0.235 0.000 1.130 147 F CA -1.175 56.980 58.000 0.260 0.000 0.948 147 F CB 1.437 40.660 39.000 0.371 0.000 1.154 147 F HN 0.335 nan 8.300 nan 0.000 0.439 148 V N 0.565 120.599 119.914 0.200 0.000 2.483 148 V HA 0.543 4.663 4.120 0.001 0.000 0.295 148 V C -1.289 174.837 176.094 0.052 0.000 1.035 148 V CA -1.021 61.353 62.300 0.123 0.000 0.896 148 V CB 1.283 33.102 31.823 -0.007 0.000 0.986 148 V HN 0.668 nan 8.190 nan 0.000 0.447 149 Y N 3.033 123.233 120.300 -0.167 0.000 2.402 149 Y HA 0.718 5.268 4.550 0.001 0.000 0.332 149 Y C 0.794 176.581 175.900 -0.189 0.000 0.960 149 Y CA -0.477 57.468 58.100 -0.258 0.000 1.228 149 Y CB 1.667 39.702 38.460 -0.709 0.000 1.120 149 Y HN 1.008 nan 8.280 nan 0.000 0.491 150 A N 2.924 125.778 122.820 0.057 0.000 2.409 150 A HA 0.564 4.885 4.320 0.001 0.000 0.262 150 A C 0.784 178.458 177.584 0.149 0.000 1.113 150 A CA 0.153 52.234 52.037 0.074 0.000 0.790 150 A CB 0.010 19.023 19.000 0.021 0.000 1.046 150 A HN 0.857 nan 8.150 nan 0.000 0.496 151 G N 0.719 109.550 108.800 0.051 0.000 2.621 151 G HA2 0.468 4.429 3.960 0.001 0.000 0.271 151 G HA3 0.468 4.429 3.960 0.001 0.000 0.271 151 G C 0.109 174.728 174.900 -0.468 0.000 1.236 151 G CA -0.906 44.056 45.100 -0.229 0.000 0.958 151 G HN 0.772 nan 8.290 nan 0.000 0.512 152 I N 0.265 120.328 120.570 -0.844 0.000 2.618 152 I HA -0.012 4.159 4.170 0.001 0.000 0.284 152 I C -0.357 175.546 176.117 -0.357 0.000 1.146 152 I CA -0.282 60.531 61.300 -0.813 0.000 1.425 152 I CB 0.270 37.463 38.000 -1.345 0.000 1.383 152 I HN 0.224 nan 8.210 nan 0.000 0.562 153 Y N 6.020 126.152 120.300 -0.280 0.000 2.544 153 Y HA 0.003 4.554 4.550 0.001 0.000 0.330 153 Y C 1.463 177.253 175.900 -0.184 0.000 1.136 153 Y CA -0.273 57.719 58.100 -0.180 0.000 1.417 153 Y CB -0.307 38.041 38.460 -0.187 0.000 1.229 153 Y HN 0.496 nan 8.280 nan 0.000 0.532 154 N N 2.241 120.967 118.700 0.043 0.000 2.104 154 N HA -0.207 4.533 4.740 0.001 0.000 0.190 154 N C 1.170 176.367 175.510 -0.522 0.000 1.024 154 N CA 1.500 54.424 53.050 -0.210 0.000 0.853 154 N CB -0.282 37.960 38.487 -0.409 0.000 1.008 154 N HN 0.675 nan 8.380 nan 0.000 0.424 155 N N 0.528 118.947 118.700 -0.469 0.000 2.413 155 N HA 0.007 4.747 4.740 0.001 0.000 0.207 155 N C 0.294 175.804 175.510 -0.001 0.000 1.206 155 N CA 0.095 52.995 53.050 -0.250 0.000 0.832 155 N CB -0.345 38.108 38.487 -0.057 0.000 1.037 155 N HN 0.048 nan 8.380 nan 0.000 0.467 156 N N 0.264 118.877 118.700 -0.145 0.000 2.354 156 N HA 0.002 4.742 4.740 0.001 0.000 0.179 156 N C -0.432 175.068 175.510 -0.016 0.000 1.021 156 N CA 0.256 53.209 53.050 -0.161 0.000 0.887 156 N CB -0.213 37.852 38.487 -0.704 0.000 0.974 156 N HN 0.191 nan 8.380 nan 0.000 0.437 157 F N 0.792 120.811 119.950 0.114 0.000 2.578 157 F HA 0.154 4.682 4.527 0.001 0.000 0.376 157 F C 1.261 177.328 175.800 0.445 0.000 1.085 157 F CA 0.340 58.453 58.000 0.188 0.000 1.260 157 F CB 0.585 39.593 39.000 0.013 0.000 1.095 157 F HN -0.276 nan 8.300 nan 0.000 0.573 158 T N 0.448 115.365 114.554 0.605 0.000 2.840 158 T HA 0.318 4.668 4.350 0.001 0.000 0.317 158 T C 0.352 175.285 174.700 0.388 0.000 1.401 158 T CA -0.143 62.261 62.100 0.507 0.000 1.028 158 T CB 1.115 70.157 68.868 0.291 0.000 1.317 158 T HN 0.539 nan 8.240 nan 0.000 0.495 159 S N 2.510 118.410 115.700 0.334 0.000 2.575 159 S HA 0.324 4.794 4.470 0.001 0.000 0.215 159 S C 0.813 175.478 174.600 0.109 0.000 0.966 159 S CA -0.362 58.009 58.200 0.284 0.000 0.911 159 S CB -0.571 62.867 63.200 0.396 0.000 0.780 159 S HN 0.610 nan 8.310 nan 0.000 0.514 160 L N 2.739 123.940 121.223 -0.036 0.000 2.467 160 L HA 0.244 4.585 4.340 0.001 0.000 0.270 160 L C -1.652 175.062 176.870 -0.259 0.000 1.205 160 L CA -1.733 52.932 54.840 -0.292 0.000 0.828 160 L CB 0.137 41.735 42.059 -0.769 0.000 1.101 160 L HN 0.060 nan 8.230 nan 0.000 0.479 161 P HA -0.037 nan 4.420 nan 0.000 0.249 161 P C -0.986 176.465 177.300 0.252 0.000 1.686 161 P CA 0.188 63.316 63.100 0.046 0.000 0.873 161 P CB -0.325 31.419 31.700 0.074 0.000 1.828 162 Y N 0.657 121.054 120.300 0.163 0.000 2.320 162 Y HA 0.400 4.950 4.550 0.001 0.000 0.324 162 Y C -1.606 174.413 175.900 0.197 0.000 1.190 162 Y CA -3.885 54.325 58.100 0.183 0.000 1.215 162 Y CB -0.611 37.969 38.460 0.201 0.000 1.221 162 Y HN 0.051 nan 8.280 nan 0.000 0.486 163 P HA 0.039 nan 4.420 nan 0.000 0.269 163 P C 0.566 177.989 177.300 0.205 0.000 1.215 163 P CA 0.075 63.313 63.100 0.230 0.000 0.780 163 P CB 0.640 32.429 31.700 0.147 0.000 0.898 164 L N 1.376 122.633 121.223 0.056 0.000 4.252 164 L HA -0.276 4.065 4.340 0.001 0.000 0.370 164 L C 0.315 177.111 176.870 -0.125 0.000 0.743 164 L CA 2.075 56.831 54.840 -0.141 0.000 2.767 164 L CB -1.671 40.155 42.059 -0.388 0.000 0.809 164 L HN 0.402 nan 8.230 nan 0.000 0.696 165 F N 0.774 120.932 119.950 0.346 0.000 2.928 165 F HA 0.446 4.974 4.527 0.001 0.000 0.337 165 F C 0.940 176.846 175.800 0.176 0.000 1.259 165 F CA -0.133 57.924 58.000 0.095 0.000 1.267 165 F CB 0.088 38.875 39.000 -0.355 0.000 0.986 165 F HN 0.187 nan 8.300 nan 0.000 0.507 166 Q N 1.548 121.602 119.800 0.424 0.000 2.296 166 Q HA 0.295 4.635 4.340 0.001 0.000 0.257 166 Q C -0.161 176.031 176.000 0.321 0.000 0.942 166 Q CA -0.514 55.496 55.803 0.346 0.000 0.939 166 Q CB 0.895 29.781 28.738 0.247 0.000 1.198 166 Q HN 0.118 nan 8.270 nan 0.000 0.429 167 M N 4.193 123.936 119.600 0.239 0.000 2.923 167 M HA 0.141 4.622 4.480 0.001 0.000 0.311 167 M C -0.495 175.989 176.300 0.306 0.000 1.376 167 M CA 0.019 55.365 55.300 0.077 0.000 1.468 167 M CB 0.071 32.491 32.600 -0.300 0.000 1.151 167 M HN 0.669 nan 8.290 nan 0.000 0.517 168 E N 2.513 122.844 120.200 0.219 0.000 2.351 168 E HA 0.061 4.411 4.350 0.001 0.000 0.266 168 E C -1.008 175.648 176.600 0.093 0.000 1.031 168 E CA -0.322 56.154 56.400 0.127 0.000 0.911 168 E CB 0.746 30.416 29.700 -0.050 0.000 0.986 168 E HN 0.477 nan 8.360 nan 0.000 0.446 169 L N 6.060 127.251 121.223 -0.054 0.000 2.313 169 L HA 0.214 4.554 4.340 0.001 0.000 0.282 169 L C -0.564 176.142 176.870 -0.274 0.000 1.092 169 L CA -0.119 54.425 54.840 -0.493 0.000 0.831 169 L CB 0.766 42.566 42.059 -0.431 0.000 1.159 169 L HN 0.618 nan 8.230 nan 0.000 0.442 170 M N 6.011 125.434 119.600 -0.296 0.000 2.368 170 M HA 0.374 4.855 4.480 0.001 0.000 0.311 170 M C -1.316 174.902 176.300 -0.136 0.000 1.168 170 M CA -2.459 52.749 55.300 -0.153 0.000 1.044 170 M CB -0.123 32.413 32.600 -0.107 0.000 1.506 170 M HN 0.315 nan 8.290 nan 0.000 0.475 171 P HA -0.177 nan 4.420 nan 0.000 0.217 171 P C 0.294 177.560 177.300 -0.056 0.000 1.148 171 P CA 1.409 64.477 63.100 -0.054 0.000 0.828 171 P CB -0.016 31.665 31.700 -0.032 0.000 0.783 172 D N -2.403 117.959 120.400 -0.063 0.000 2.328 172 D HA 0.125 4.766 4.640 0.001 0.000 0.226 172 D C 1.344 177.600 176.300 -0.074 0.000 1.066 172 D CA 0.477 54.446 54.000 -0.052 0.000 0.861 172 D CB -0.939 39.840 40.800 -0.036 0.000 0.912 172 D HN 0.214 nan 8.370 nan 0.000 0.521 173 G N -0.014 108.708 108.800 -0.131 0.000 2.176 173 G HA2 -0.271 3.689 3.960 0.001 0.000 0.253 173 G HA3 -0.271 3.689 3.960 0.001 0.000 0.253 173 G C 0.502 175.233 174.900 -0.281 0.000 0.979 173 G CA 0.531 45.522 45.100 -0.182 0.000 0.641 173 G HN 0.797 nan 8.290 nan 0.000 0.530 174 T N -1.631 112.781 114.554 -0.238 0.000 2.902 174 T HA 0.739 5.089 4.350 0.001 0.000 0.280 174 T C -0.185 174.317 174.700 -0.331 0.000 0.992 174 T CA -0.632 61.360 62.100 -0.179 0.000 1.015 174 T CB 1.870 70.705 68.868 -0.055 0.000 1.044 174 T HN 0.343 nan 8.240 nan 0.000 0.520 175 F N 0.109 120.013 119.950 -0.078 0.000 2.508 175 F HA 0.572 5.099 4.527 0.001 0.000 0.325 175 F C 0.561 176.339 175.800 -0.036 0.000 1.090 175 F CA -0.816 57.126 58.000 -0.098 0.000 0.945 175 F CB 2.237 41.133 39.000 -0.173 0.000 1.156 175 F HN 0.664 nan 8.300 nan 0.000 0.463 176 E N 1.756 122.080 120.200 0.205 0.000 2.272 176 E HA 0.175 4.526 4.350 0.001 0.000 0.269 176 E C -1.936 174.819 176.600 0.257 0.000 0.877 176 E CA -0.849 55.678 56.400 0.212 0.000 0.755 176 E CB 2.380 32.219 29.700 0.232 0.000 1.192 176 E HN 0.519 nan 8.360 nan 0.000 0.422 177 W N 4.610 125.989 121.300 0.132 0.000 2.361 177 W HA 0.322 4.982 4.660 0.001 0.000 0.314 177 W C -1.204 175.452 176.519 0.228 0.000 1.041 177 W CA -0.687 56.757 57.345 0.166 0.000 1.241 177 W CB 0.371 29.952 29.460 0.201 0.000 1.279 177 W HN 0.549 nan 8.180 nan 0.000 0.436 178 H N 4.822 123.874 119.070 -0.029 0.000 2.481 178 H HA 0.792 5.348 4.556 0.001 0.000 0.333 178 H C -0.313 174.790 175.328 -0.374 0.000 1.066 178 H CA -0.853 54.985 56.048 -0.350 0.000 1.209 178 H CB 1.571 31.238 29.762 -0.157 0.000 1.445 178 H HN 0.500 nan 8.280 nan 0.000 0.488 179 A N 3.831 126.378 122.820 -0.455 0.000 2.610 179 A HA 0.352 4.672 4.320 0.001 0.000 0.291 179 A C -2.498 174.933 177.584 -0.255 0.000 1.086 179 A CA -1.477 50.391 52.037 -0.281 0.000 0.677 179 A CB 1.283 20.190 19.000 -0.155 0.000 1.278 179 A HN 0.423 nan 8.150 nan 0.000 0.414 180 P HA 0.099 nan 4.420 nan 0.000 0.229 180 P C 0.026 177.235 177.300 -0.153 0.000 1.160 180 P CA 0.473 63.413 63.100 -0.267 0.000 0.777 180 P CB -0.121 31.382 31.700 -0.328 0.000 0.814 181 F N 0.916 120.884 119.950 0.030 0.000 2.595 181 F HA -0.021 4.506 4.527 0.001 0.000 0.359 181 F C 1.457 177.305 175.800 0.081 0.000 1.147 181 F CA -0.189 57.843 58.000 0.054 0.000 1.341 181 F CB -0.380 38.602 39.000 -0.030 0.000 1.104 181 F HN -0.095 nan 8.300 nan 0.000 0.603 182 D N 3.969 124.529 120.400 0.266 0.000 2.425 182 D HA 0.024 4.665 4.640 0.001 0.000 0.247 182 D C -1.723 174.639 176.300 0.104 0.000 1.147 182 D CA -1.240 52.858 54.000 0.163 0.000 0.879 182 D CB 1.480 42.355 40.800 0.125 0.000 1.179 182 D HN 0.189 nan 8.370 nan 0.000 0.456 183 P HA -0.115 nan 4.420 nan 0.000 0.217 183 P C 0.292 177.563 177.300 -0.048 0.000 1.148 183 P CA 1.157 64.271 63.100 0.024 0.000 0.828 183 P CB 0.309 32.109 31.700 0.166 0.000 0.783 184 D N -1.911 118.497 120.400 0.014 0.000 2.433 184 D HA 0.136 4.776 4.640 0.001 0.000 0.211 184 D C 0.705 177.022 176.300 0.028 0.000 1.114 184 D CA 0.047 54.058 54.000 0.018 0.000 0.837 184 D CB 0.536 41.356 40.800 0.034 0.000 0.984 184 D HN 0.229 nan 8.370 nan 0.000 0.505 185 I N 3.041 123.634 120.570 0.038 0.000 2.396 185 I HA 0.113 4.284 4.170 0.001 0.000 0.289 185 I C -2.243 173.893 176.117 0.031 0.000 1.056 185 I CA -1.659 59.672 61.300 0.051 0.000 1.365 185 I CB 0.809 38.860 38.000 0.086 0.000 1.407 185 I HN -0.427 nan 8.210 nan 0.000 0.509 186 P HA 0.164 nan 4.420 nan 0.000 0.267 186 P C -0.799 176.480 177.300 -0.036 0.000 1.205 186 P CA 0.171 63.290 63.100 0.031 0.000 0.765 186 P CB 0.544 32.268 31.700 0.039 0.000 0.828 187 L N 5.670 126.840 121.223 -0.088 0.000 2.330 187 L HA 0.575 4.915 4.340 0.001 0.000 0.271 187 L C -2.179 174.353 176.870 -0.563 0.000 1.013 187 L CA -2.471 52.117 54.840 -0.419 0.000 0.816 187 L CB 2.220 43.859 42.059 -0.700 0.000 1.287 187 L HN 0.209 nan 8.230 nan 0.000 0.435 188 P HA 0.158 nan 4.420 nan 0.000 0.293 188 P C -1.629 175.137 177.300 -0.890 0.000 1.300 188 P CA -0.372 62.340 63.100 -0.646 0.000 0.792 188 P CB 0.519 31.876 31.700 -0.572 0.000 0.925 189 W N 3.892 125.057 121.300 -0.226 0.000 2.655 189 W HA 0.667 5.328 4.660 0.001 0.000 0.358 189 W C -0.432 176.061 176.519 -0.044 0.000 1.100 189 W CA -0.705 56.541 57.345 -0.164 0.000 1.195 189 W CB 1.460 30.869 29.460 -0.084 0.000 1.403 189 W HN 0.163 nan 8.180 nan 0.000 0.589 190 L N 2.035 123.426 121.223 0.281 0.000 2.565 190 L HA 0.323 4.663 4.340 0.001 0.000 0.261 190 L C -1.309 175.719 176.870 0.262 0.000 0.932 190 L CA -0.407 54.610 54.840 0.296 0.000 0.878 190 L CB 1.732 43.940 42.059 0.249 0.000 1.333 190 L HN 0.346 nan 8.230 nan 0.000 0.409 191 D N 3.877 124.424 120.400 0.245 0.000 2.468 191 D HA 0.421 5.062 4.640 0.001 0.000 0.218 191 D C 0.943 177.315 176.300 0.121 0.000 1.155 191 D CA 0.575 54.670 54.000 0.159 0.000 0.924 191 D CB 1.640 42.570 40.800 0.218 0.000 1.029 191 D HN 0.742 nan 8.370 nan 0.000 0.515 192 A N 4.028 126.866 122.820 0.031 0.000 1.865 192 A HA -0.217 4.103 4.320 0.001 0.000 0.217 192 A C 1.959 179.465 177.584 -0.129 0.000 1.191 192 A CA 1.690 53.685 52.037 -0.069 0.000 0.623 192 A CB -0.542 18.217 19.000 -0.402 0.000 0.826 192 A HN 0.681 nan 8.150 nan 0.000 0.444 193 E N -1.018 119.051 120.200 -0.218 0.000 2.070 193 E HA -0.305 4.046 4.350 0.001 0.000 0.197 193 E C 1.774 178.187 176.600 -0.311 0.000 1.004 193 E CA 1.980 58.189 56.400 -0.319 0.000 0.805 193 E CB -0.191 29.230 29.700 -0.466 0.000 0.744 193 E HN 0.863 nan 8.360 nan 0.000 0.451 194 H N -1.007 118.070 119.070 0.011 0.000 2.451 194 H HA 0.072 4.629 4.556 0.001 0.000 0.294 194 H C 1.163 176.521 175.328 0.049 0.000 1.028 194 H CA 0.956 57.026 56.048 0.036 0.000 1.349 194 H CB 0.399 30.212 29.762 0.085 0.000 1.444 194 H HN 0.146 nan 8.280 nan 0.000 0.538 195 D N -0.157 120.353 120.400 0.182 0.000 2.388 195 D HA -0.002 4.638 4.640 0.001 0.000 0.208 195 D C 2.018 178.399 176.300 0.134 0.000 1.035 195 D CA 0.231 54.338 54.000 0.178 0.000 0.875 195 D CB 0.293 41.100 40.800 0.012 0.000 0.984 195 D HN 0.138 nan 8.370 nan 0.000 0.508 196 V N 1.403 121.357 119.914 0.067 0.000 2.270 196 V HA -0.135 3.985 4.120 0.001 0.000 0.245 196 V C 2.591 178.586 176.094 -0.164 0.000 1.043 196 V CA 2.193 64.489 62.300 -0.008 0.000 1.014 196 V CB -0.952 30.834 31.823 -0.062 0.000 0.645 196 V HN 0.228 nan 8.190 nan 0.000 0.447 197 G N 0.642 109.318 108.800 -0.206 0.000 2.514 197 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 197 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 197 G C -0.231 174.488 174.900 -0.302 0.000 1.198 197 G CA 1.332 46.276 45.100 -0.260 0.000 0.780 197 G HN 0.499 nan 8.290 nan 0.000 0.565 198 P HA -0.008 nan 4.420 nan 0.000 0.216 198 P C 2.154 179.254 177.300 -0.333 0.000 1.150 198 P CA 1.914 64.641 63.100 -0.620 0.000 0.837 198 P CB -0.117 30.644 31.700 -1.566 0.000 0.786 199 A N -0.673 122.050 122.820 -0.161 0.000 1.898 199 A HA -0.143 4.177 4.320 0.001 0.000 0.216 199 A C 2.184 179.662 177.584 -0.176 0.000 1.181 199 A CA 1.335 53.383 52.037 0.018 0.000 0.620 199 A CB -1.613 17.513 19.000 0.210 0.000 0.819 199 A HN 0.100 nan 8.150 nan 0.000 0.442 200 L N -0.582 120.466 121.223 -0.292 0.000 2.046 200 L HA -0.160 4.180 4.340 0.001 0.000 0.208 200 L C 2.538 179.149 176.870 -0.432 0.000 1.077 200 L CA 0.922 55.469 54.840 -0.489 0.000 0.747 200 L CB -0.508 41.187 42.059 -0.607 0.000 0.896 200 L HN 0.370 nan 8.230 nan 0.000 0.432 201 L N -0.610 120.493 121.223 -0.200 0.000 2.083 201 L HA -0.238 4.103 4.340 0.001 0.000 0.209 201 L C 2.659 179.552 176.870 0.039 0.000 1.083 201 L CA 1.007 55.847 54.840 -0.001 0.000 0.752 201 L CB -0.349 41.703 42.059 -0.012 0.000 0.899 201 L HN 0.318 nan 8.230 nan 0.000 0.433 202 Q N 0.521 120.310 119.800 -0.019 0.000 2.167 202 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 202 Q C 2.015 178.063 176.000 0.080 0.000 0.970 202 Q CA 1.522 57.368 55.803 0.072 0.000 0.855 202 Q CB -0.148 28.656 28.738 0.109 0.000 0.911 202 Q HN 0.478 nan 8.270 nan 0.000 0.438 203 I N -0.639 119.849 120.570 -0.137 0.000 2.179 203 I HA -0.260 3.910 4.170 0.001 0.000 0.242 203 I C 1.733 177.894 176.117 0.073 0.000 1.088 203 I CA 1.193 62.343 61.300 -0.250 0.000 1.357 203 I CB -0.334 37.257 38.000 -0.682 0.000 1.051 203 I HN 0.199 nan 8.210 nan 0.000 0.409 204 F N 1.036 120.995 119.950 0.014 0.000 2.134 204 F HA -0.212 4.316 4.527 0.001 0.000 0.299 204 F C 2.592 178.511 175.800 0.198 0.000 1.097 204 F CA 1.048 59.108 58.000 0.100 0.000 1.264 204 F CB -0.217 38.777 39.000 -0.011 0.000 1.001 204 F HN -0.071 nan 8.300 nan 0.000 0.479 205 K N 0.032 120.639 120.400 0.346 0.000 2.097 205 K HA -0.155 4.165 4.320 0.001 0.000 0.205 205 K C 1.497 178.247 176.600 0.250 0.000 1.050 205 K CA 1.438 57.882 56.287 0.261 0.000 0.938 205 K CB -0.237 32.383 32.500 0.201 0.000 0.718 205 K HN 0.130 nan 8.250 nan 0.000 0.442 206 D N -0.115 120.467 120.400 0.304 0.000 2.117 206 D HA -0.052 4.589 4.640 0.001 0.000 0.197 206 D C 0.971 177.415 176.300 0.240 0.000 0.987 206 D CA 1.405 55.578 54.000 0.288 0.000 0.829 206 D CB -0.125 40.967 40.800 0.487 0.000 0.961 206 D HN 0.371 nan 8.370 nan 0.000 0.460 207 G N -0.429 108.587 108.800 0.359 0.000 2.612 207 G HA2 -0.138 3.823 3.960 0.001 0.000 0.686 207 G HA3 -0.138 3.823 3.960 0.001 0.000 0.686 207 G C -2.080 172.857 174.900 0.061 0.000 1.274 207 G CA -0.243 44.998 45.100 0.236 0.000 0.849 207 G HN -0.069 nan 8.290 nan 0.000 0.595 208 P HA -0.108 nan 4.420 nan 0.000 0.219 208 P C 1.497 178.706 177.300 -0.151 0.000 1.150 208 P CA 1.548 64.383 63.100 -0.442 0.000 0.814 208 P CB 0.101 31.594 31.700 -0.346 0.000 0.787 209 Q N 0.185 119.930 119.800 -0.091 0.000 2.124 209 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 209 Q C 2.415 178.347 176.000 -0.113 0.000 0.977 209 Q CA 1.462 57.223 55.803 -0.070 0.000 0.850 209 Q CB -0.325 28.380 28.738 -0.054 0.000 0.901 209 Q HN 0.291 nan 8.270 nan 0.000 0.429 210 K N -0.338 119.944 120.400 -0.197 0.000 2.116 210 K HA -0.123 4.197 4.320 0.001 0.000 0.203 210 K C 0.890 177.100 176.600 -0.650 0.000 1.052 210 K CA 0.955 56.966 56.287 -0.460 0.000 0.952 210 K CB 0.110 32.241 32.500 -0.616 0.000 0.729 210 K HN 0.227 nan 8.250 nan 0.000 0.446 211 W N 1.152 122.380 121.300 -0.120 0.000 3.127 211 W HA 0.224 4.884 4.660 0.001 0.000 0.344 211 W C 0.076 176.667 176.519 0.119 0.000 1.151 211 W CA -1.097 56.184 57.345 -0.108 0.000 1.765 211 W CB 0.211 29.695 29.460 0.041 0.000 1.085 211 W HN -0.015 nan 8.180 nan 0.000 0.596 212 N N 1.002 119.856 118.700 0.258 0.000 2.447 212 N HA 0.193 4.934 4.740 0.001 0.000 0.263 212 N C 1.129 176.835 175.510 0.327 0.000 1.226 212 N CA 1.897 55.084 53.050 0.228 0.000 0.906 212 N CB 0.758 39.303 38.487 0.097 0.000 1.060 212 N HN 0.280 nan 8.380 nan 0.000 0.468 213 G N 1.970 110.960 108.800 0.315 0.000 2.179 213 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 213 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 213 G C 0.059 175.166 174.900 0.345 0.000 0.977 213 G CA 0.138 45.430 45.100 0.320 0.000 0.641 213 G HN 0.769 nan 8.290 nan 0.000 0.533 214 H N 0.461 119.731 119.070 0.334 0.000 2.551 214 H HA 0.470 5.026 4.556 0.001 0.000 0.358 214 H C 0.524 176.090 175.328 0.397 0.000 1.151 214 H CA -0.033 56.230 56.048 0.360 0.000 1.374 214 H CB 0.702 30.774 29.762 0.517 0.000 1.473 214 H HN 0.200 nan 8.280 nan 0.000 0.574 215 R N 2.312 123.065 120.500 0.421 0.000 2.387 215 R HA 0.458 4.798 4.340 0.001 0.000 0.314 215 R C -0.594 175.924 176.300 0.363 0.000 0.958 215 R CA -0.599 55.751 56.100 0.417 0.000 0.846 215 R CB 1.403 31.806 30.300 0.173 0.000 1.147 215 R HN 0.448 nan 8.270 nan 0.000 0.447 216 I N 1.805 122.545 120.570 0.284 0.000 2.436 216 I HA 0.347 4.517 4.170 0.001 0.000 0.289 216 I C -0.085 175.969 176.117 -0.106 0.000 1.010 216 I CA -0.882 60.456 61.300 0.063 0.000 1.098 216 I CB 2.155 40.031 38.000 -0.205 0.000 1.266 216 I HN 0.604 nan 8.210 nan 0.000 0.434 217 A N 7.533 130.134 122.820 -0.365 0.000 2.310 217 A HA 0.488 4.808 4.320 0.001 0.000 0.300 217 A C -0.091 177.223 177.584 -0.451 0.000 1.269 217 A CA -0.322 51.268 52.037 -0.746 0.000 0.909 217 A CB 0.051 18.362 19.000 -1.148 0.000 1.144 217 A HN 0.753 nan 8.150 nan 0.000 0.540 218 L N 3.578 124.608 121.223 -0.321 0.000 2.399 218 L HA 0.242 4.583 4.340 0.001 0.000 0.257 218 L C 0.491 177.219 176.870 -0.238 0.000 1.236 218 L CA 0.170 54.842 54.840 -0.281 0.000 1.144 218 L CB -0.245 41.750 42.059 -0.105 0.000 1.379 218 L HN 0.765 nan 8.230 nan 0.000 0.414 219 T N -0.040 114.252 114.554 -0.437 0.000 3.032 219 T HA 0.420 4.770 4.350 0.001 0.000 0.312 219 T C 0.058 174.438 174.700 -0.533 0.000 1.078 219 T CA -0.306 61.630 62.100 -0.273 0.000 1.028 219 T CB 0.869 69.662 68.868 -0.126 0.000 1.091 219 T HN 0.227 nan 8.240 nan 0.000 0.457 220 F N 2.054 121.851 119.950 -0.254 0.000 2.706 220 F HA 0.500 5.027 4.527 0.000 0.000 0.308 220 F C 1.040 176.380 175.800 -0.767 0.000 1.095 220 F CA -0.497 57.116 58.000 -0.645 0.000 1.244 220 F CB 0.832 39.375 39.000 -0.762 0.000 1.063 220 F HN 0.482 nan 8.300 nan 0.000 0.582 221 E N 0.447 120.555 120.200 -0.154 0.000 2.335 221 E HA 0.299 4.649 4.350 0.001 0.000 0.280 221 E C -1.153 175.507 176.600 0.099 0.000 0.918 221 E CA -0.530 55.845 56.400 -0.042 0.000 0.765 221 E CB 1.829 31.605 29.700 0.126 0.000 1.218 221 E HN 0.027 nan 8.360 nan 0.000 0.425 222 T N 1.665 116.271 114.554 0.087 0.000 2.823 222 T HA 0.746 5.097 4.350 0.001 0.000 0.279 222 T C -0.321 174.495 174.700 0.194 0.000 0.998 222 T CA -0.701 61.474 62.100 0.126 0.000 0.994 222 T CB 0.722 69.608 68.868 0.030 0.000 0.960 222 T HN 0.319 nan 8.240 nan 0.000 0.448 223 L N 2.324 123.740 121.223 0.322 0.000 2.482 223 L HA 0.540 4.880 4.340 0.001 0.000 0.263 223 L C 0.369 177.406 176.870 0.279 0.000 0.957 223 L CA -1.131 53.851 54.840 0.237 0.000 0.836 223 L CB 2.671 44.794 42.059 0.106 0.000 1.324 223 L HN 0.957 nan 8.230 nan 0.000 0.406 224 S N 0.917 116.697 115.700 0.134 0.000 2.614 224 S HA 0.387 4.857 4.470 0.001 0.000 0.265 224 S C -2.107 172.532 174.600 0.066 0.000 1.303 224 S CA -1.022 57.222 58.200 0.073 0.000 1.000 224 S CB 1.172 64.382 63.200 0.018 0.000 0.935 224 S HN 0.417 nan 8.310 nan 0.000 0.551 225 P HA -0.071 nan 4.420 nan 0.000 0.216 225 P C 1.514 178.708 177.300 -0.177 0.000 1.150 225 P CA 0.649 63.586 63.100 -0.271 0.000 0.837 225 P CB -0.094 30.676 31.700 -1.550 0.000 0.786 226 V N -0.337 119.472 119.914 -0.174 0.000 2.343 226 V HA -0.277 3.844 4.120 0.001 0.000 0.247 226 V C 2.417 178.530 176.094 0.032 0.000 1.051 226 V CA 1.849 64.147 62.300 -0.003 0.000 1.036 226 V CB -1.204 30.631 31.823 0.020 0.000 0.654 226 V HN 0.197 nan 8.190 nan 0.000 0.451 227 Q N -0.751 119.063 119.800 0.022 0.000 2.119 227 Q HA -0.139 4.201 4.340 0.001 0.000 0.201 227 Q C 2.346 178.347 176.000 0.001 0.000 0.972 227 Q CA 1.499 57.315 55.803 0.022 0.000 0.847 227 Q CB -0.253 28.503 28.738 0.030 0.000 0.903 227 Q HN 0.537 nan 8.270 nan 0.000 0.433 228 V N 0.287 120.196 119.914 -0.008 0.000 2.295 228 V HA -0.329 3.792 4.120 0.001 0.000 0.246 228 V C 2.313 178.384 176.094 -0.037 0.000 1.049 228 V CA 1.619 63.853 62.300 -0.109 0.000 1.024 228 V CB -0.518 31.187 31.823 -0.196 0.000 0.648 228 V HN 0.520 nan 8.190 nan 0.000 0.447 229 C N 0.189 119.496 119.300 0.011 0.000 2.422 229 C HA -0.078 4.382 4.460 0.001 0.000 0.279 229 C C 3.042 178.058 174.990 0.043 0.000 1.305 229 C CA 0.685 59.707 59.018 0.006 0.000 1.757 229 C CB -1.410 26.403 27.740 0.123 0.000 1.962 229 C HN 0.640 nan 8.230 nan 0.000 0.499 230 A N 0.372 123.216 122.820 0.040 0.000 1.969 230 A HA 0.139 4.459 4.320 0.001 0.000 0.218 230 A C 2.340 179.931 177.584 0.012 0.000 1.169 230 A CA 1.829 53.884 52.037 0.029 0.000 0.635 230 A CB -0.682 18.332 19.000 0.024 0.000 0.810 230 A HN 0.552 nan 8.150 nan 0.000 0.445 231 A N -1.051 121.771 122.820 0.002 0.000 1.898 231 A HA 0.039 4.360 4.320 0.001 0.000 0.216 231 A C 1.914 179.439 177.584 -0.097 0.000 1.181 231 A CA 1.420 53.424 52.037 -0.054 0.000 0.620 231 A CB -0.706 18.240 19.000 -0.089 0.000 0.819 231 A HN 0.428 nan 8.150 nan 0.000 0.442 232 F N 0.161 119.952 119.950 -0.265 0.000 2.171 232 F HA -0.122 4.405 4.527 0.001 0.000 0.300 232 F C 2.972 178.647 175.800 -0.208 0.000 1.090 232 F CA 1.472 59.274 58.000 -0.330 0.000 1.293 232 F CB -0.513 38.179 39.000 -0.513 0.000 1.013 232 F HN 0.260 nan 8.300 nan 0.000 0.486 233 S N 0.018 115.749 115.700 0.051 0.000 2.356 233 S HA -0.182 4.288 4.470 0.001 0.000 0.223 233 S C 2.296 176.900 174.600 0.006 0.000 1.032 233 S CA 1.305 59.527 58.200 0.035 0.000 1.005 233 S CB -0.144 63.080 63.200 0.041 0.000 0.867 233 S HN 0.305 nan 8.310 nan 0.000 0.449 234 R N 0.593 121.083 120.500 -0.017 0.000 2.092 234 R HA 0.032 4.372 4.340 0.001 0.000 0.231 234 R C 2.639 178.909 176.300 -0.050 0.000 1.119 234 R CA 1.195 57.278 56.100 -0.029 0.000 0.970 234 R CB -0.591 29.686 30.300 -0.038 0.000 0.864 234 R HN 0.499 nan 8.270 nan 0.000 0.440 235 A N 1.279 124.042 122.820 -0.096 0.000 1.873 235 A HA -0.083 4.237 4.320 0.001 0.000 0.215 235 A C 2.045 179.591 177.584 -0.063 0.000 1.186 235 A CA 1.145 53.106 52.037 -0.128 0.000 0.616 235 A CB -0.335 18.502 19.000 -0.271 0.000 0.823 235 A HN 0.180 nan 8.150 nan 0.000 0.442 236 L N -1.680 119.524 121.223 -0.033 0.000 2.567 236 L HA 0.142 4.483 4.340 0.001 0.000 0.225 236 L C 0.048 176.969 176.870 0.085 0.000 1.119 236 L CA 0.249 55.125 54.840 0.061 0.000 0.871 236 L CB -0.530 41.575 42.059 0.076 0.000 1.036 236 L HN 0.508 nan 8.230 nan 0.000 0.459 237 N N 0.951 119.680 118.700 0.049 0.000 2.740 237 N HA -0.173 4.568 4.740 0.001 0.000 0.248 237 N C -0.340 175.214 175.510 0.073 0.000 1.062 237 N CA 0.285 53.366 53.050 0.052 0.000 0.704 237 N CB -0.451 38.066 38.487 0.050 0.000 0.968 237 N HN 0.390 nan 8.380 nan 0.000 0.547 238 R N 0.293 120.844 120.500 0.084 0.000 2.836 238 R HA 0.430 4.770 4.340 0.001 0.000 0.269 238 R C -0.373 175.981 176.300 0.091 0.000 1.010 238 R CA -0.912 55.249 56.100 0.102 0.000 0.930 238 R CB 1.616 32.019 30.300 0.171 0.000 1.218 238 R HN 0.068 nan 8.270 nan 0.000 0.473 239 R N 1.715 122.262 120.500 0.078 0.000 2.316 239 R HA 0.269 4.609 4.340 0.001 0.000 0.314 239 R C -1.156 175.206 176.300 0.104 0.000 1.069 239 R CA 0.004 56.145 56.100 0.070 0.000 0.959 239 R CB 0.535 30.862 30.300 0.045 0.000 0.987 239 R HN 0.285 nan 8.270 nan 0.000 0.446 240 V N 4.217 124.189 119.914 0.097 0.000 2.525 240 V HA 0.342 4.463 4.120 0.001 0.000 0.299 240 V C -0.260 175.894 176.094 0.099 0.000 1.034 240 V CA -0.740 61.624 62.300 0.106 0.000 0.863 240 V CB 1.877 33.728 31.823 0.047 0.000 0.999 240 V HN 0.969 nan 8.190 nan 0.000 0.423 241 T N 1.426 116.056 114.554 0.127 0.000 2.900 241 T HA 0.654 5.004 4.350 0.001 0.000 0.295 241 T C -1.106 173.717 174.700 0.205 0.000 1.044 241 T CA -0.669 61.516 62.100 0.142 0.000 0.995 241 T CB 1.771 70.695 68.868 0.095 0.000 1.072 241 T HN 0.474 nan 8.240 nan 0.000 0.473 242 Y N 2.203 122.546 120.300 0.071 0.000 2.308 242 Y HA 0.609 5.159 4.550 0.001 0.000 0.329 242 Y C -0.966 174.904 175.900 -0.050 0.000 1.111 242 Y CA -0.484 57.634 58.100 0.031 0.000 1.179 242 Y CB 1.083 39.539 38.460 -0.007 0.000 1.201 242 Y HN 0.642 nan 8.280 nan 0.000 0.483 243 V N 6.887 126.282 119.914 -0.865 0.000 2.482 243 V HA 0.182 4.302 4.120 0.001 0.000 0.295 243 V C -0.605 174.906 176.094 -0.972 0.000 1.026 243 V CA -0.951 60.902 62.300 -0.746 0.000 0.856 243 V CB 1.448 32.801 31.823 -0.783 0.000 1.001 243 V HN 0.766 nan 8.190 nan 0.000 0.424 244 Q N 3.832 123.268 119.800 -0.607 0.000 2.296 244 Q HA 0.551 4.891 4.340 0.001 0.000 0.262 244 Q C -0.708 175.110 176.000 -0.303 0.000 0.981 244 Q CA -0.299 55.271 55.803 -0.389 0.000 0.905 244 Q CB 1.537 30.221 28.738 -0.089 0.000 1.186 244 Q HN 0.784 nan 8.270 nan 0.000 0.399 245 V N 2.644 122.396 119.914 -0.271 0.000 2.604 245 V HA 0.488 4.608 4.120 0.001 0.000 0.305 245 V C -2.041 173.961 176.094 -0.153 0.000 1.043 245 V CA -1.825 60.357 62.300 -0.198 0.000 0.888 245 V CB 1.394 33.111 31.823 -0.177 0.000 0.995 245 V HN 0.780 nan 8.190 nan 0.000 0.429 246 P HA -0.078 nan 4.420 nan 0.000 0.215 246 P C 0.244 177.475 177.300 -0.116 0.000 1.153 246 P CA 1.280 64.315 63.100 -0.108 0.000 0.853 246 P CB 0.415 32.062 31.700 -0.088 0.000 0.788 247 K N -0.253 120.083 120.400 -0.108 0.000 2.203 247 K HA 0.426 4.747 4.320 0.001 0.000 0.251 247 K C -0.555 175.977 176.600 -0.114 0.000 0.944 247 K CA -1.093 55.130 56.287 -0.108 0.000 0.829 247 K CB 2.487 34.938 32.500 -0.082 0.000 1.125 247 K HN -0.266 nan 8.250 nan 0.000 0.430 248 V N 2.793 122.627 119.914 -0.133 0.000 2.585 248 V HA -0.036 4.084 4.120 0.001 0.000 0.296 248 V C 0.209 176.260 176.094 -0.071 0.000 1.035 248 V CA 0.094 62.318 62.300 -0.127 0.000 1.084 248 V CB 0.369 32.090 31.823 -0.170 0.000 0.953 248 V HN 0.690 nan 8.190 nan 0.000 0.483 249 E N 5.249 125.433 120.200 -0.028 0.000 2.166 249 E HA 0.286 4.636 4.350 0.001 0.000 0.279 249 E C -0.621 175.990 176.600 0.018 0.000 1.095 249 E CA 0.003 56.407 56.400 0.006 0.000 0.888 249 E CB 0.638 30.362 29.700 0.041 0.000 1.041 249 E HN 0.529 nan 8.360 nan 0.000 0.414 250 I N 4.258 124.834 120.570 0.009 0.000 2.347 250 I HA 0.083 4.253 4.170 0.001 0.000 0.283 250 I C 0.887 177.033 176.117 0.050 0.000 1.058 250 I CA -0.243 61.074 61.300 0.027 0.000 1.202 250 I CB 0.598 38.593 38.000 -0.008 0.000 1.386 250 I HN 0.376 nan 8.210 nan 0.000 0.475 251 K N 4.314 124.764 120.400 0.083 0.000 2.393 251 K HA 0.159 4.479 4.320 0.001 0.000 0.193 251 K C 0.255 176.917 176.600 0.104 0.000 1.026 251 K CA 0.346 56.684 56.287 0.086 0.000 1.064 251 K CB 0.492 33.047 32.500 0.091 0.000 0.833 251 K HN 0.553 nan 8.250 nan 0.000 0.521 252 V N -1.833 118.157 119.914 0.127 0.000 3.102 252 V HA 0.425 4.545 4.120 0.001 0.000 0.312 252 V C -0.866 175.286 176.094 0.096 0.000 1.135 252 V CA -1.544 60.834 62.300 0.130 0.000 1.022 252 V CB 1.621 33.566 31.823 0.203 0.000 1.056 252 V HN -0.098 nan 8.190 nan 0.000 0.436 253 N N 2.119 120.866 118.700 0.078 0.000 2.492 253 N HA 0.613 5.353 4.740 0.001 0.000 0.260 253 N C -0.383 175.166 175.510 0.064 0.000 1.215 253 N CA 0.106 53.191 53.050 0.059 0.000 0.923 253 N CB 0.692 39.207 38.487 0.047 0.000 1.092 253 N HN 0.938 nan 8.380 nan 0.000 0.448 254 I N -1.880 118.733 120.570 0.071 0.000 2.894 254 I HA 0.589 4.760 4.170 0.001 0.000 0.302 254 I C -2.495 173.674 176.117 0.087 0.000 1.188 254 I CA -2.168 59.195 61.300 0.105 0.000 1.014 254 I CB 2.181 40.310 38.000 0.215 0.000 1.242 254 I HN 0.262 nan 8.210 nan 0.000 0.430 255 P HA 0.094 nan 4.420 nan 0.000 0.269 255 P C 1.076 178.423 177.300 0.079 0.000 1.209 255 P CA -0.356 62.782 63.100 0.063 0.000 0.776 255 P CB 1.570 33.296 31.700 0.043 0.000 0.876 256 V N 2.439 122.382 119.914 0.047 0.000 2.370 256 V HA -0.259 3.862 4.120 0.001 0.000 0.252 256 V C 2.714 178.833 176.094 0.041 0.000 1.068 256 V CA 2.559 64.879 62.300 0.033 0.000 1.061 256 V CB -1.846 29.989 31.823 0.020 0.000 0.656 256 V HN 0.859 nan 8.190 nan 0.000 0.455 257 G N -1.888 106.947 108.800 0.057 0.000 2.422 257 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 257 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 257 G C 1.577 176.546 174.900 0.115 0.000 1.146 257 G CA 1.041 46.180 45.100 0.065 0.000 0.769 257 G HN 0.610 nan 8.290 nan 0.000 0.547 258 Y N 0.732 121.020 120.300 -0.019 0.000 2.263 258 Y HA -0.018 4.532 4.550 0.001 0.000 0.292 258 Y C 3.044 178.923 175.900 -0.035 0.000 1.130 258 Y CA 1.276 59.363 58.100 -0.023 0.000 1.179 258 Y CB 0.018 38.471 38.460 -0.010 0.000 0.998 258 Y HN 0.137 nan 8.280 nan 0.000 0.532 259 R N 0.784 121.251 120.500 -0.054 0.000 2.091 259 R HA -0.211 4.129 4.340 0.001 0.000 0.238 259 R C 1.882 178.090 176.300 -0.154 0.000 1.136 259 R CA 2.246 58.255 56.100 -0.153 0.000 0.959 259 R CB -0.210 30.050 30.300 -0.067 0.000 0.856 259 R HN 0.491 nan 8.270 nan 0.000 0.437 260 E N -0.250 119.897 120.200 -0.087 0.000 2.150 260 E HA -0.255 4.096 4.350 0.001 0.000 0.193 260 E C 1.994 178.518 176.600 -0.126 0.000 0.985 260 E CA 1.141 57.490 56.400 -0.085 0.000 0.814 260 E CB -0.032 29.641 29.700 -0.044 0.000 0.752 260 E HN 0.324 nan 8.360 nan 0.000 0.466 261 Q N 1.312 121.032 119.800 -0.132 0.000 2.050 261 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 261 Q C 2.032 177.868 176.000 -0.273 0.000 0.980 261 Q CA 1.362 57.053 55.803 -0.186 0.000 0.840 261 Q CB -0.195 28.513 28.738 -0.051 0.000 0.898 261 Q HN 0.283 nan 8.270 nan 0.000 0.424 262 L N 0.156 121.167 121.223 -0.353 0.000 2.083 262 L HA -0.162 4.179 4.340 0.001 0.000 0.209 262 L C 2.310 179.033 176.870 -0.246 0.000 1.083 262 L CA 1.577 56.203 54.840 -0.356 0.000 0.752 262 L CB -0.477 41.306 42.059 -0.460 0.000 0.899 262 L HN 0.329 nan 8.230 nan 0.000 0.433 263 E N 0.261 120.340 120.200 -0.201 0.000 2.106 263 E HA -0.179 4.171 4.350 0.001 0.000 0.192 263 E C 2.323 178.840 176.600 -0.138 0.000 0.984 263 E CA 1.039 57.350 56.400 -0.148 0.000 0.806 263 E CB -0.150 29.482 29.700 -0.113 0.000 0.750 263 E HN 0.502 nan 8.360 nan 0.000 0.458 264 A N 1.247 123.972 122.820 -0.159 0.000 1.930 264 A HA -0.139 4.181 4.320 0.001 0.000 0.217 264 A C 2.165 179.640 177.584 -0.183 0.000 1.175 264 A CA 0.886 52.825 52.037 -0.163 0.000 0.627 264 A CB -0.486 18.395 19.000 -0.199 0.000 0.815 264 A HN 0.124 nan 8.150 nan 0.000 0.443 265 I N -0.230 120.229 120.570 -0.185 0.000 2.226 265 I HA -0.271 3.899 4.170 0.001 0.000 0.245 265 I C 2.448 178.536 176.117 -0.049 0.000 1.100 265 I CA 1.571 62.840 61.300 -0.051 0.000 1.374 265 I CB -0.420 37.502 38.000 -0.130 0.000 1.057 265 I HN 0.449 nan 8.210 nan 0.000 0.413 266 E N 0.177 120.294 120.200 -0.138 0.000 2.085 266 E HA -0.195 4.155 4.350 0.001 0.000 0.194 266 E C 2.286 178.824 176.600 -0.104 0.000 0.994 266 E CA 1.419 57.735 56.400 -0.139 0.000 0.801 266 E CB -0.100 29.516 29.700 -0.139 0.000 0.743 266 E HN 0.326 nan 8.360 nan 0.000 0.453 267 V N 0.802 120.664 119.914 -0.087 0.000 2.283 267 V HA -0.200 3.920 4.120 0.001 0.000 0.243 267 V C 2.330 178.421 176.094 -0.004 0.000 1.039 267 V CA 1.246 63.530 62.300 -0.026 0.000 1.016 267 V CB -0.291 31.546 31.823 0.023 0.000 0.650 267 V HN 0.117 nan 8.190 nan 0.000 0.449 268 V N -0.601 119.198 119.914 -0.192 0.000 2.307 268 V HA -0.200 3.921 4.120 0.001 0.000 0.245 268 V C 2.056 177.738 176.094 -0.687 0.000 1.045 268 V CA 2.281 64.245 62.300 -0.560 0.000 1.024 268 V CB -0.633 30.602 31.823 -0.980 0.000 0.651 268 V HN 0.507 nan 8.190 nan 0.000 0.449 269 F N 0.050 119.888 119.950 -0.186 0.000 2.622 269 F HA 0.336 4.863 4.527 0.001 0.000 0.288 269 F C 2.215 177.952 175.800 -0.106 0.000 1.120 269 F CA 0.733 58.671 58.000 -0.103 0.000 1.423 269 F CB -0.784 38.204 39.000 -0.020 0.000 1.127 269 F HN 0.129 nan 8.300 nan 0.000 0.588 270 G N 0.086 108.883 108.800 -0.005 0.000 2.456 270 G HA2 -0.101 3.859 3.960 0.001 0.000 0.213 270 G HA3 -0.101 3.859 3.960 0.001 0.000 0.213 270 G C 1.475 176.332 174.900 -0.072 0.000 1.215 270 G CA 0.448 45.512 45.100 -0.059 0.000 0.805 270 G HN 0.267 nan 8.290 nan 0.000 0.537 271 E N -0.272 119.855 120.200 -0.123 0.000 2.046 271 E HA -0.051 4.299 4.350 0.001 0.000 0.190 271 E C 2.216 178.661 176.600 -0.259 0.000 0.982 271 E CA 0.797 57.065 56.400 -0.220 0.000 0.800 271 E CB -0.089 29.410 29.700 -0.335 0.000 0.756 271 E HN 0.454 nan 8.360 nan 0.000 0.449 272 H N 0.122 119.154 119.070 -0.064 0.000 2.563 272 H HA 0.174 4.730 4.556 0.001 0.000 0.264 272 H C 0.182 175.457 175.328 -0.089 0.000 0.957 272 H CA 0.381 56.405 56.048 -0.040 0.000 1.173 272 H CB 0.447 30.161 29.762 -0.080 0.000 1.420 272 H HN 0.042 nan 8.280 nan 0.000 0.551 273 K N 0.403 120.795 120.400 -0.014 0.000 3.077 273 K HA -0.149 4.172 4.320 0.001 0.000 0.264 273 K C 0.132 176.682 176.600 -0.083 0.000 1.008 273 K CA 0.234 56.531 56.287 0.018 0.000 0.740 273 K CB -1.295 31.249 32.500 0.073 0.000 1.273 273 K HN 0.288 nan 8.250 nan 0.000 0.477 274 A N 1.577 124.144 122.820 -0.423 0.000 2.351 274 A HA 0.436 4.756 4.320 0.001 0.000 0.257 274 A C -1.697 175.699 177.584 -0.314 0.000 1.087 274 A CA -1.087 50.516 52.037 -0.723 0.000 0.798 274 A CB 0.132 17.979 19.000 -1.922 0.000 1.033 274 A HN 0.095 nan 8.150 nan 0.000 0.488 275 P HA 0.012 nan 4.420 nan 0.000 0.271 275 P C -0.035 177.425 177.300 0.265 0.000 1.218 275 P CA 0.110 63.271 63.100 0.102 0.000 0.780 275 P CB 0.482 32.241 31.700 0.098 0.000 0.901 276 Y N 1.951 122.375 120.300 0.206 0.000 2.145 276 Y HA -0.082 4.468 4.550 0.001 0.000 0.286 276 Y C 0.681 176.560 175.900 -0.035 0.000 1.145 276 Y CA 1.598 59.795 58.100 0.162 0.000 1.148 276 Y CB -0.052 38.157 38.460 -0.417 0.000 0.981 276 Y HN 0.102 nan 8.280 nan 0.000 0.507 277 F N 2.168 122.217 119.950 0.165 0.000 2.307 277 F HA 0.339 4.867 4.527 0.001 0.000 0.369 277 F C -1.712 174.054 175.800 -0.057 0.000 1.076 277 F CA -3.666 54.331 58.000 -0.006 0.000 1.149 277 F CB 0.765 39.702 39.000 -0.104 0.000 1.410 277 F HN -0.012 nan 8.300 nan 0.000 0.481 278 P HA 0.001 nan 4.420 nan 0.000 0.249 278 P C 0.106 176.986 177.300 -0.700 0.000 1.229 278 P CA 0.399 63.317 63.100 -0.304 0.000 0.788 278 P CB 0.445 31.946 31.700 -0.332 0.000 1.072 279 L N 2.766 123.596 121.223 -0.654 0.000 2.453 279 L HA 0.108 4.448 4.340 0.001 0.000 0.272 279 L C -0.622 176.006 176.870 -0.403 0.000 1.182 279 L CA -1.149 53.248 54.840 -0.737 0.000 0.858 279 L CB -0.627 41.077 42.059 -0.593 0.000 1.120 279 L HN -0.116 nan 8.230 nan 0.000 0.474 280 P HA -0.241 nan 4.420 nan 0.000 0.217 280 P C 0.871 178.065 177.300 -0.177 0.000 1.148 280 P CA 1.516 64.527 63.100 -0.148 0.000 0.828 280 P CB 0.064 31.722 31.700 -0.071 0.000 0.783 281 E N -0.653 119.349 120.200 -0.330 0.000 2.409 281 E HA -0.107 4.244 4.350 0.001 0.000 0.198 281 E C 1.263 177.682 176.600 -0.302 0.000 1.024 281 E CA 0.548 56.730 56.400 -0.364 0.000 0.861 281 E CB -0.923 28.460 29.700 -0.529 0.000 0.788 281 E HN 0.321 nan 8.360 nan 0.000 0.521 282 F N 0.843 120.714 119.950 -0.132 0.000 2.660 282 F HA 0.291 4.819 4.527 0.001 0.000 0.302 282 F C 0.278 176.057 175.800 -0.034 0.000 1.103 282 F CA -0.522 57.416 58.000 -0.104 0.000 1.340 282 F CB 0.723 39.636 39.000 -0.146 0.000 1.048 282 F HN -0.121 nan 8.300 nan 0.000 0.551 310 G N -0.031 108.775 108.800 0.011 0.000 2.340 310 G HA2 0.397 4.358 3.960 0.001 0.000 0.245 310 G HA3 0.397 4.358 3.960 0.001 0.000 0.245 310 G C 0.972 175.879 174.900 0.012 0.000 1.294 310 G CA 0.820 45.927 45.100 0.011 0.000 0.896 310 G HN 1.262 nan 8.290 nan 0.000 0.522 311 G N 0.659 109.467 108.800 0.013 0.000 2.253 311 G HA2 -0.253 3.707 3.960 0.001 0.000 0.251 311 G HA3 -0.253 3.707 3.960 0.001 0.000 0.251 311 G C 0.517 175.426 174.900 0.015 0.000 0.998 311 G CA 0.246 45.354 45.100 0.014 0.000 0.621 311 G HN 1.264 nan 8.290 nan 0.000 0.524 312 V N 1.838 121.760 119.914 0.014 0.000 2.585 312 V HA 0.493 4.614 4.120 0.001 0.000 0.296 312 V C 0.682 176.787 176.094 0.018 0.000 1.035 312 V CA 0.602 62.911 62.300 0.015 0.000 1.084 312 V CB 1.194 33.026 31.823 0.014 0.000 0.953 312 V HN 0.344 nan 8.190 nan 0.000 0.483 313 I N 3.879 124.461 120.570 0.019 0.000 2.500 313 I HA 0.284 4.454 4.170 0.001 0.000 0.286 313 I C -0.084 176.047 176.117 0.024 0.000 1.063 313 I CA -0.131 61.182 61.300 0.022 0.000 1.062 313 I CB 2.084 40.098 38.000 0.024 0.000 1.223 313 I HN 0.488 nan 8.210 nan 0.000 0.435 314 S N 4.729 120.443 115.700 0.025 0.000 2.537 314 S HA 0.205 4.675 4.470 0.001 0.000 0.275 314 S C -0.167 174.451 174.600 0.030 0.000 1.272 314 S CA -0.419 57.797 58.200 0.026 0.000 1.050 314 S CB 1.202 64.418 63.200 0.026 0.000 0.961 314 S HN 0.572 nan 8.310 nan 0.000 0.496 315 Q N 2.397 122.217 119.800 0.033 0.000 2.274 315 Q HA 0.080 4.420 4.340 0.001 0.000 0.280 315 Q C -0.294 175.730 176.000 0.040 0.000 1.047 315 Q CA 0.271 56.098 55.803 0.039 0.000 0.907 315 Q CB 0.439 29.206 28.738 0.048 0.000 1.171 315 Q HN 0.480 nan 8.270 nan 0.000 0.381 316 R N 2.267 122.786 120.500 0.031 0.000 2.500 316 R HA 0.103 4.444 4.340 0.001 0.000 0.275 316 R C 0.974 177.284 176.300 0.016 0.000 1.051 316 R CA -0.485 55.629 56.100 0.024 0.000 1.088 316 R CB 0.947 31.253 30.300 0.010 0.000 1.063 316 R HN 0.598 nan 8.270 nan 0.000 0.511 317 V N 1.695 121.619 119.914 0.017 0.000 2.688 317 V HA -0.224 3.897 4.120 0.001 0.000 0.256 317 V C 1.769 177.801 176.094 -0.102 0.000 1.084 317 V CA 2.651 64.948 62.300 -0.005 0.000 1.103 317 V CB -0.413 31.415 31.823 0.008 0.000 0.688 317 V HN 1.044 nan 8.190 nan 0.000 0.480 318 T N -4.463 110.018 114.554 -0.122 0.000 3.081 318 T HA -0.011 4.339 4.350 0.001 0.000 0.250 318 T C 1.355 175.938 174.700 -0.196 0.000 1.100 318 T CA 0.563 62.527 62.100 -0.225 0.000 1.038 318 T CB -0.220 68.498 68.868 -0.249 0.000 0.962 318 T HN 0.442 nan 8.240 nan 0.000 0.516 319 D N 2.473 122.820 120.400 -0.089 0.000 2.092 319 D HA -0.114 4.526 4.640 0.001 0.000 0.193 319 D C 2.117 178.408 176.300 -0.015 0.000 0.994 319 D CA 1.439 55.420 54.000 -0.031 0.000 0.828 319 D CB -0.180 40.631 40.800 0.019 0.000 0.963 319 D HN 0.599 nan 8.370 nan 0.000 0.450 320 E N 0.613 120.811 120.200 -0.002 0.000 2.077 320 E HA -0.118 4.232 4.350 0.001 0.000 0.193 320 E C 2.134 178.708 176.600 -0.042 0.000 0.989 320 E CA 0.947 57.379 56.400 0.053 0.000 0.800 320 E CB -0.078 29.692 29.700 0.116 0.000 0.746 320 E HN 0.194 nan 8.360 nan 0.000 0.452 321 A N 1.731 124.410 122.820 -0.234 0.000 1.883 321 A HA -0.210 4.110 4.320 0.001 0.000 0.217 321 A C 2.089 179.579 177.584 -0.157 0.000 1.186 321 A CA 1.406 53.174 52.037 -0.449 0.000 0.624 321 A CB -0.457 17.897 19.000 -1.078 0.000 0.822 321 A HN 0.086 nan 8.150 nan 0.000 0.444 322 R N -0.647 119.777 120.500 -0.126 0.000 2.120 322 R HA -0.117 4.224 4.340 0.001 0.000 0.234 322 R C 2.289 178.718 176.300 0.215 0.000 1.123 322 R CA 1.516 57.698 56.100 0.138 0.000 0.975 322 R CB -0.239 30.070 30.300 0.016 0.000 0.866 322 R HN 0.612 nan 8.270 nan 0.000 0.446 323 K N 1.076 121.567 120.400 0.151 0.000 2.103 323 K HA -0.061 4.260 4.320 0.001 0.000 0.204 323 K C 1.974 178.716 176.600 0.236 0.000 1.052 323 K CA 0.798 57.193 56.287 0.179 0.000 0.945 323 K CB 0.086 32.681 32.500 0.160 0.000 0.722 323 K HN 0.101 nan 8.250 nan 0.000 0.443 324 L N -0.662 120.708 121.223 0.246 0.000 2.056 324 L HA -0.072 4.269 4.340 0.001 0.000 0.207 324 L C 1.092 178.228 176.870 0.443 0.000 1.078 324 L CA 0.627 55.632 54.840 0.276 0.000 0.749 324 L CB -0.071 42.083 42.059 0.159 0.000 0.901 324 L HN 0.345 nan 8.230 nan 0.000 0.433 325 W N -0.061 121.407 121.300 0.280 0.000 2.664 325 W HA 0.165 4.826 4.660 0.000 0.000 0.314 325 W C 0.660 177.392 176.519 0.356 0.000 1.010 325 W CA -0.642 56.866 57.345 0.272 0.000 1.306 325 W CB 1.460 31.074 29.460 0.257 0.000 1.254 325 W HN -0.055 nan 8.180 nan 0.000 0.404 326 S N 1.936 117.625 115.700 -0.017 0.000 2.522 326 S HA 0.026 4.496 4.470 0.001 0.000 0.227 326 S C 1.316 175.505 174.600 -0.686 0.000 0.986 326 S CA 1.002 59.110 58.200 -0.153 0.000 0.929 326 S CB 0.335 63.505 63.200 -0.051 0.000 0.769 326 S HN 0.586 nan 8.310 nan 0.000 0.529 327 G N 2.413 110.149 108.800 -1.774 0.000 3.440 327 G HA2 0.239 4.199 3.960 0.001 0.000 0.263 327 G HA3 0.239 4.199 3.960 0.001 0.000 0.263 327 G C 0.394 174.496 174.900 -1.330 0.000 1.236 327 G CA -0.948 43.166 45.100 -1.643 0.000 0.927 327 G HN 0.643 nan 8.290 nan 0.000 0.530 328 W N 0.564 121.118 121.300 -1.243 0.000 2.148 328 W HA 0.495 5.155 4.660 0.000 0.000 0.347 328 W C -0.458 175.813 176.519 -0.414 0.000 1.288 328 W CA -0.908 55.934 57.345 -0.838 0.000 1.252 328 W CB 0.374 29.196 29.460 -1.064 0.000 1.156 328 W HN -0.097 nan 8.180 nan 0.000 0.580 329 R N 2.007 122.455 120.500 -0.086 0.000 2.589 329 R HA 0.207 4.547 4.340 0.001 0.000 0.293 329 R C -0.110 176.279 176.300 0.148 0.000 0.963 329 R CA -0.723 55.309 56.100 -0.113 0.000 0.905 329 R CB 1.412 31.667 30.300 -0.075 0.000 1.144 329 R HN 0.453 nan 8.270 nan 0.000 0.459 330 D N 1.413 121.839 120.400 0.045 0.000 2.478 330 D HA 0.052 4.693 4.640 0.001 0.000 0.263 330 D C 0.828 177.176 176.300 0.080 0.000 1.153 330 D CA -0.724 53.389 54.000 0.188 0.000 1.038 330 D CB 0.507 41.402 40.800 0.158 0.000 1.120 330 D HN 0.278 nan 8.370 nan 0.000 0.564 331 M N -0.370 119.248 119.600 0.031 0.000 2.159 331 M HA -0.119 4.362 4.480 0.001 0.000 0.263 331 M C 1.663 177.865 176.300 -0.164 0.000 1.063 331 M CA 1.561 56.816 55.300 -0.076 0.000 1.110 331 M CB -0.661 31.820 32.600 -0.198 0.000 1.374 331 M HN 0.571 nan 8.290 nan 0.000 0.411 332 E N 0.283 120.393 120.200 -0.150 0.000 2.077 332 E HA -0.224 4.126 4.350 0.001 0.000 0.193 332 E C 1.797 178.278 176.600 -0.199 0.000 0.989 332 E CA 1.587 57.865 56.400 -0.202 0.000 0.800 332 E CB -0.175 29.446 29.700 -0.132 0.000 0.746 332 E HN 0.683 nan 8.360 nan 0.000 0.452 333 E N -0.750 119.373 120.200 -0.128 0.000 2.072 333 E HA -0.189 4.161 4.350 0.001 0.000 0.191 333 E C 2.030 178.570 176.600 -0.100 0.000 0.985 333 E CA 1.032 57.362 56.400 -0.117 0.000 0.801 333 E CB -0.317 29.318 29.700 -0.108 0.000 0.750 333 E HN 0.351 nan 8.360 nan 0.000 0.452 334 Y N 1.333 121.539 120.300 -0.156 0.000 2.114 334 Y HA -0.254 4.297 4.550 0.001 0.000 0.284 334 Y C 2.307 178.087 175.900 -0.201 0.000 1.143 334 Y CA 1.706 59.738 58.100 -0.114 0.000 1.135 334 Y CB -0.330 38.083 38.460 -0.079 0.000 0.980 334 Y HN -0.011 nan 8.280 nan 0.000 0.499 335 A N 0.703 123.109 122.820 -0.689 0.000 1.908 335 A HA -0.246 4.074 4.320 0.001 0.000 0.218 335 A C 2.363 179.665 177.584 -0.470 0.000 1.181 335 A CA 2.082 53.512 52.037 -1.012 0.000 0.627 335 A CB -0.835 17.202 19.000 -1.606 0.000 0.818 335 A HN 0.614 nan 8.150 nan 0.000 0.445 336 R N -0.505 119.797 120.500 -0.330 0.000 2.100 336 R HA -0.034 4.307 4.340 0.001 0.000 0.220 336 R C 1.684 177.910 176.300 -0.123 0.000 1.091 336 R CA 1.474 57.473 56.100 -0.168 0.000 0.986 336 R CB -0.073 30.141 30.300 -0.143 0.000 0.888 336 R HN 0.655 nan 8.270 nan 0.000 0.444 337 E N -0.967 119.143 120.200 -0.150 0.000 2.340 337 E HA 0.023 4.374 4.350 0.001 0.000 0.198 337 E C 1.479 178.020 176.600 -0.098 0.000 0.961 337 E CA 0.360 56.696 56.400 -0.106 0.000 0.905 337 E CB 0.908 30.553 29.700 -0.091 0.000 0.884 337 E HN 0.102 nan 8.360 nan 0.000 0.491 338 V N 0.232 120.047 119.914 -0.165 0.000 3.013 338 V HA -0.037 4.083 4.120 0.001 0.000 0.238 338 V C 1.655 177.634 176.094 -0.192 0.000 1.161 338 V CA 0.262 62.490 62.300 -0.120 0.000 1.170 338 V CB -0.220 31.631 31.823 0.048 0.000 0.917 338 V HN 0.143 nan 8.190 nan 0.000 0.478 339 F N 2.946 122.497 119.950 -0.665 0.000 2.115 339 F HA -0.130 4.397 4.527 0.001 0.000 0.300 339 F C -0.352 175.417 175.800 -0.053 0.000 1.092 339 F CA 2.264 60.007 58.000 -0.429 0.000 1.245 339 F CB -1.452 37.214 39.000 -0.557 0.000 0.995 339 F HN 0.233 nan 8.300 nan 0.000 0.481 340 P HA -0.169 nan 4.420 nan 0.000 0.217 340 P C 2.015 179.143 177.300 -0.288 0.000 1.150 340 P CA 1.448 64.416 63.100 -0.218 0.000 0.832 340 P CB -0.054 31.578 31.700 -0.113 0.000 0.787 341 I N -0.168 120.293 120.570 -0.181 0.000 2.233 341 I HA -0.140 4.030 4.170 0.001 0.000 0.243 341 I C 2.075 178.118 176.117 -0.123 0.000 1.093 341 I CA 1.507 62.723 61.300 -0.140 0.000 1.380 341 I CB -1.591 36.362 38.000 -0.079 0.000 1.067 341 I HN 0.095 nan 8.210 nan 0.000 0.413 342 E N 0.538 120.682 120.200 -0.094 0.000 2.110 342 E HA -0.208 4.143 4.350 0.001 0.000 0.193 342 E C 2.053 178.598 176.600 -0.091 0.000 0.988 342 E CA 0.888 57.265 56.400 -0.039 0.000 0.804 342 E CB 0.019 29.761 29.700 0.070 0.000 0.745 342 E HN 0.443 nan 8.360 nan 0.000 0.458 343 E N 0.783 120.852 120.200 -0.219 0.000 2.051 343 E HA -0.218 4.132 4.350 0.001 0.000 0.192 343 E C 2.038 178.522 176.600 -0.193 0.000 0.991 343 E CA 0.880 57.151 56.400 -0.216 0.000 0.799 343 E CB -0.123 29.388 29.700 -0.316 0.000 0.748 343 E HN 0.336 nan 8.360 nan 0.000 0.449 344 E N 0.530 120.574 120.200 -0.260 0.000 2.110 344 E HA -0.154 4.196 4.350 0.001 0.000 0.193 344 E C 1.938 178.463 176.600 -0.126 0.000 0.988 344 E CA 0.951 57.219 56.400 -0.221 0.000 0.804 344 E CB -0.015 29.545 29.700 -0.235 0.000 0.745 344 E HN 0.171 nan 8.360 nan 0.000 0.458 345 A N 0.961 123.723 122.820 -0.097 0.000 2.019 345 A HA -0.133 4.188 4.320 0.001 0.000 0.219 345 A C 1.802 179.368 177.584 -0.029 0.000 1.164 345 A CA 1.177 53.183 52.037 -0.052 0.000 0.644 345 A CB -0.299 18.681 19.000 -0.034 0.000 0.805 345 A HN 0.223 nan 8.150 nan 0.000 0.449 346 N N -0.959 117.724 118.700 -0.028 0.000 2.398 346 N HA 0.116 4.856 4.740 0.001 0.000 0.188 346 N C 1.112 176.616 175.510 -0.009 0.000 1.122 346 N CA 1.047 54.097 53.050 0.000 0.000 0.866 346 N CB 0.456 38.953 38.487 0.016 0.000 0.970 346 N HN 0.631 nan 8.380 nan 0.000 0.462 347 G N -0.171 108.608 108.800 -0.035 0.000 2.175 347 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 347 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 347 G C -0.064 174.812 174.900 -0.040 0.000 0.982 347 G CA -0.346 44.734 45.100 -0.034 0.000 0.641 347 G HN 0.125 nan 8.290 nan 0.000 0.527 348 L N 1.028 122.220 121.223 -0.053 0.000 2.464 348 L HA 0.403 4.743 4.340 0.001 0.000 0.264 348 L C 0.952 177.736 176.870 -0.144 0.000 1.199 348 L CA 0.592 55.412 54.840 -0.032 0.000 0.818 348 L CB 0.641 42.738 42.059 0.063 0.000 1.102 348 L HN 0.161 nan 8.230 nan 0.000 0.473 349 D N 0.347 120.692 120.400 -0.091 0.000 2.500 349 D HA -0.057 4.584 4.640 0.001 0.000 0.218 349 D C 1.786 178.007 176.300 -0.131 0.000 1.140 349 D CA 0.187 54.108 54.000 -0.132 0.000 0.830 349 D CB 0.262 41.039 40.800 -0.038 0.000 1.055 349 D HN 0.728 nan 8.370 nan 0.000 0.512 350 W N 2.312 123.622 121.300 0.016 0.000 2.341 350 W HA -0.166 4.494 4.660 0.001 0.000 0.283 350 W C 1.342 177.889 176.519 0.046 0.000 1.215 350 W CA 0.624 57.989 57.345 0.033 0.000 1.211 350 W CB -0.806 28.698 29.460 0.072 0.000 1.131 350 W HN -0.070 nan 8.180 nan 0.000 0.552 351 M N 0.928 120.057 119.600 -0.784 0.000 2.628 351 M HA 0.236 4.717 4.480 0.001 0.000 0.232 351 M C 0.579 176.710 176.300 -0.282 0.000 1.128 351 M CA 0.037 54.945 55.300 -0.652 0.000 1.040 351 M CB -2.048 29.857 32.600 -1.158 0.000 1.608 351 M HN 0.145 nan 8.290 nan 0.000 0.507 352 L N 0.000 121.107 121.223 -0.194 0.000 2.949 352 L HA 0.000 4.340 4.340 0.001 0.000 0.249 352 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 352 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502