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 2nyg_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKKIVESTTF PRTKQSITED LKALGLKKGM TVLVHSSLSS IGWVNGGAVA DATA SEQUENCE VIQALIDVVT EEGTIVMPSQ SVELSDPKEW GNPPVPEEWW DIIRESMPAY DATA SEQUENCE NSNYTPTTRG MGQIVELFRS YPEVKRSNHP NYSFVAWGKH KNKILNQHPL DATA SEQUENCE EFGLGEQSPL GKLYIRESYV LLLGADFDSS TCFHLAEYRI PYQKIINRGA DATA SEQUENCE PIIVEGKRVW KEYKELEFRE ELFQEVGQAF EAEHNMKVGK VGSANCRLFS DATA SEQUENCE LTEAVDFAEK WFINNDSKNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.879 176.870 0.016 0.000 1.165 2 L CA 0.000 54.869 54.840 0.048 0.000 0.813 2 L CB 0.000 42.093 42.059 0.056 0.000 0.961 3 K N 0.978 121.374 120.400 -0.006 0.000 2.147 3 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 3 K C 1.933 178.521 176.600 -0.019 0.000 1.049 3 K CA 2.182 58.450 56.287 -0.031 0.000 0.936 3 K CB -1.243 31.241 32.500 -0.027 0.000 0.722 3 K HN 0.511 nan 8.250 nan 0.000 0.446 4 K N 0.776 121.177 120.400 0.002 0.000 2.062 4 K HA 0.171 4.491 4.320 -0.000 0.000 0.205 4 K C 2.075 178.690 176.600 0.025 0.000 1.051 4 K CA 1.226 57.519 56.287 0.011 0.000 0.941 4 K CB -0.414 32.096 32.500 0.016 0.000 0.719 4 K HN 0.360 nan 8.250 nan 0.000 0.440 5 I N 1.273 121.870 120.570 0.045 0.000 2.315 5 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 5 I C 2.294 178.470 176.117 0.098 0.000 1.117 5 I CA 1.073 62.424 61.300 0.085 0.000 1.404 5 I CB -0.718 37.359 38.000 0.129 0.000 1.071 5 I HN 0.090 nan 8.210 nan 0.000 0.419 6 V N 0.526 120.458 119.914 0.029 0.000 2.719 6 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 6 V C 2.144 178.213 176.094 -0.041 0.000 1.065 6 V CA 1.151 63.416 62.300 -0.058 0.000 1.086 6 V CB -0.539 31.137 31.823 -0.245 0.000 0.700 6 V HN 0.400 nan 8.190 nan 0.000 0.467 7 E N 0.529 120.715 120.200 -0.024 0.000 2.385 7 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 7 E C 1.865 178.467 176.600 0.004 0.000 1.013 7 E CA 0.924 57.313 56.400 -0.018 0.000 0.866 7 E CB 0.075 29.763 29.700 -0.021 0.000 0.832 7 E HN 0.692 nan 8.360 nan 0.000 0.500 8 S N -0.146 115.566 115.700 0.021 0.000 2.597 8 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 8 S C 0.455 175.080 174.600 0.041 0.000 0.955 8 S CA -0.447 57.770 58.200 0.027 0.000 0.933 8 S CB 0.367 63.584 63.200 0.029 0.000 0.788 8 S HN -0.143 nan 8.310 nan 0.000 0.488 9 T N 1.882 116.467 114.554 0.052 0.000 2.788 9 T HA 0.328 4.678 4.350 -0.000 0.000 0.296 9 T C 1.094 175.830 174.700 0.059 0.000 1.009 9 T CA -0.350 61.795 62.100 0.076 0.000 0.949 9 T CB 1.490 70.448 68.868 0.149 0.000 0.946 9 T HN 0.297 nan 8.240 nan 0.000 0.453 10 T N 2.319 116.901 114.554 0.047 0.000 2.607 10 T HA 0.037 4.387 4.350 -0.000 0.000 0.267 10 T C 0.552 175.279 174.700 0.046 0.000 1.049 10 T CA 1.839 63.961 62.100 0.036 0.000 1.162 10 T CB -0.458 68.426 68.868 0.027 0.000 0.863 10 T HN 0.595 nan 8.240 nan 0.000 0.424 11 F N 0.209 120.198 119.950 0.065 0.000 2.626 11 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 11 F C -2.921 172.959 175.800 0.134 0.000 1.088 11 F CA -2.838 55.212 58.000 0.083 0.000 0.949 11 F CB 0.430 39.464 39.000 0.056 0.000 1.322 11 F HN -0.012 nan 8.300 nan 0.000 0.461 12 P HA 0.252 nan 4.420 nan 0.000 0.267 12 P C -0.952 176.393 177.300 0.075 0.000 1.205 12 P CA -0.253 63.008 63.100 0.267 0.000 0.765 12 P CB 0.505 32.435 31.700 0.383 0.000 0.828 13 R N 2.032 122.524 120.500 -0.013 0.000 2.265 13 R HA 0.393 4.733 4.340 -0.000 0.000 0.314 13 R C 0.606 176.817 176.300 -0.149 0.000 1.053 13 R CA -0.135 55.919 56.100 -0.076 0.000 0.931 13 R CB -0.153 30.091 30.300 -0.094 0.000 1.024 13 R HN 0.499 nan 8.270 nan 0.000 0.457 14 T N -2.422 112.069 114.554 -0.105 0.000 2.940 14 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 14 T C 1.169 175.806 174.700 -0.105 0.000 1.045 14 T CA -1.031 60.999 62.100 -0.116 0.000 1.018 14 T CB 2.268 71.094 68.868 -0.069 0.000 1.151 14 T HN 0.519 nan 8.240 nan 0.000 0.529 15 K N 0.008 120.347 120.400 -0.103 0.000 2.059 15 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 15 K C 2.206 178.761 176.600 -0.076 0.000 1.050 15 K CA 1.978 58.209 56.287 -0.093 0.000 0.927 15 K CB -0.220 32.233 32.500 -0.077 0.000 0.714 15 K HN 0.762 nan 8.250 nan 0.000 0.447 16 Q N 0.195 119.960 119.800 -0.059 0.000 2.079 16 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 16 Q C 2.016 177.988 176.000 -0.046 0.000 0.974 16 Q CA 1.951 57.727 55.803 -0.046 0.000 0.840 16 Q CB -0.067 28.652 28.738 -0.032 0.000 0.898 16 Q HN 0.473 nan 8.270 nan 0.000 0.430 17 S N -0.346 115.326 115.700 -0.047 0.000 2.428 17 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 17 S C 1.869 176.437 174.600 -0.053 0.000 1.014 17 S CA 0.651 58.826 58.200 -0.042 0.000 0.957 17 S CB -0.311 62.869 63.200 -0.035 0.000 0.784 17 S HN 0.442 nan 8.310 nan 0.000 0.499 18 I N 1.421 121.950 120.570 -0.069 0.000 2.406 18 I HA -0.094 4.076 4.170 -0.000 0.000 0.249 18 I C 2.591 178.660 176.117 -0.079 0.000 1.122 18 I CA 1.173 62.425 61.300 -0.080 0.000 1.431 18 I CB -0.660 37.278 38.000 -0.103 0.000 1.087 18 I HN 0.325 nan 8.210 nan 0.000 0.424 19 T N 0.689 115.198 114.554 -0.075 0.000 2.746 19 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 19 T C 2.207 176.872 174.700 -0.059 0.000 1.039 19 T CA 1.899 63.957 62.100 -0.071 0.000 1.142 19 T CB -0.405 68.426 68.868 -0.061 0.000 0.866 19 T HN 0.585 nan 8.240 nan 0.000 0.444 20 E N 2.339 122.509 120.200 -0.049 0.000 2.031 20 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 20 E C 1.902 178.476 176.600 -0.044 0.000 0.994 20 E CA 1.692 58.068 56.400 -0.041 0.000 0.800 20 E CB -1.027 28.653 29.700 -0.033 0.000 0.752 20 E HN 0.565 nan 8.360 nan 0.000 0.447 21 D N 0.426 120.798 120.400 -0.047 0.000 2.123 21 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 21 D C 2.158 178.425 176.300 -0.055 0.000 0.992 21 D CA 1.184 55.156 54.000 -0.047 0.000 0.833 21 D CB -0.280 40.491 40.800 -0.048 0.000 0.954 21 D HN 0.414 nan 8.370 nan 0.000 0.455 22 L N 0.565 121.748 121.223 -0.067 0.000 2.046 22 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 22 L C 2.438 179.264 176.870 -0.073 0.000 1.077 22 L CA 1.256 56.049 54.840 -0.078 0.000 0.747 22 L CB -0.252 41.752 42.059 -0.093 0.000 0.896 22 L HN -0.017 nan 8.230 nan 0.000 0.432 23 K N -0.135 120.227 120.400 -0.064 0.000 2.057 23 K HA -0.091 4.228 4.320 -0.000 0.000 0.206 23 K C 2.248 178.817 176.600 -0.052 0.000 1.050 23 K CA 1.212 57.464 56.287 -0.058 0.000 0.935 23 K CB -0.238 32.234 32.500 -0.047 0.000 0.715 23 K HN 0.260 nan 8.250 nan 0.000 0.439 24 A N 2.048 124.841 122.820 -0.044 0.000 1.933 24 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 24 A C 2.058 179.619 177.584 -0.037 0.000 1.175 24 A CA 1.026 53.041 52.037 -0.036 0.000 0.628 24 A CB -0.571 18.411 19.000 -0.030 0.000 0.814 24 A HN 0.252 nan 8.150 nan 0.000 0.444 25 L N -1.347 119.849 121.223 -0.044 0.000 2.046 25 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 25 L C 1.586 178.425 176.870 -0.051 0.000 1.077 25 L CA 2.848 57.662 54.840 -0.043 0.000 0.747 25 L CB -0.777 41.251 42.059 -0.051 0.000 0.896 25 L HN 0.628 nan 8.230 nan 0.000 0.432 26 G N -1.048 107.708 108.800 -0.074 0.000 2.870 26 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 26 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 26 G C -0.202 174.604 174.900 -0.156 0.000 0.973 26 G CA 0.050 45.090 45.100 -0.100 0.000 0.807 26 G HN 0.224 nan 8.290 nan 0.000 0.573 27 L N 2.167 123.304 121.223 -0.144 0.000 2.455 27 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 27 L C 0.318 177.108 176.870 -0.133 0.000 1.174 27 L CA 0.479 55.221 54.840 -0.164 0.000 0.869 27 L CB 0.448 42.429 42.059 -0.131 0.000 1.130 27 L HN 0.192 nan 8.230 nan 0.000 0.474 28 K N 3.579 123.892 120.400 -0.145 0.000 2.395 28 K HA 0.359 4.679 4.320 -0.000 0.000 0.245 28 K C -1.013 175.556 176.600 -0.053 0.000 1.017 28 K CA -1.235 54.996 56.287 -0.093 0.000 0.852 28 K CB 1.743 34.185 32.500 -0.098 0.000 1.311 28 K HN 0.417 nan 8.250 nan 0.000 0.452 29 K N 0.360 120.744 120.400 -0.025 0.000 2.484 29 K HA -0.008 4.311 4.320 -0.000 0.000 0.280 29 K C 0.627 177.237 176.600 0.018 0.000 1.013 29 K CA 1.442 57.733 56.287 0.005 0.000 1.029 29 K CB -0.090 32.415 32.500 0.008 0.000 0.902 29 K HN 0.758 nan 8.250 nan 0.000 0.481 30 G N 3.476 112.303 108.800 0.045 0.000 2.179 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G C 0.123 175.068 174.900 0.076 0.000 0.977 30 G CA 0.335 45.471 45.100 0.060 0.000 0.641 30 G HN 0.634 nan 8.290 nan 0.000 0.533 31 M N 1.883 121.512 119.600 0.049 0.000 2.217 31 M HA 0.432 4.912 4.480 -0.000 0.000 0.354 31 M C 0.158 176.518 176.300 0.099 0.000 1.225 31 M CA 0.523 55.855 55.300 0.054 0.000 1.137 31 M CB 0.577 33.139 32.600 -0.063 0.000 1.576 31 M HN 0.096 nan 8.290 nan 0.000 0.461 32 T N 4.109 118.748 114.554 0.142 0.000 2.749 32 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 32 T C -1.156 173.609 174.700 0.109 0.000 0.970 32 T CA -0.537 61.636 62.100 0.122 0.000 0.980 32 T CB 1.053 69.979 68.868 0.096 0.000 0.924 32 T HN 0.546 nan 8.240 nan 0.000 0.456 33 V N 5.418 125.365 119.914 0.055 0.000 2.686 33 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 33 V C -1.235 174.822 176.094 -0.063 0.000 1.065 33 V CA -1.073 61.230 62.300 0.005 0.000 0.894 33 V CB 1.884 33.690 31.823 -0.029 0.000 1.004 33 V HN 0.746 nan 8.190 nan 0.000 0.424 34 L N 7.726 128.887 121.223 -0.104 0.000 2.281 34 L HA 0.653 4.993 4.340 -0.000 0.000 0.285 34 L C -0.490 176.188 176.870 -0.320 0.000 1.074 34 L CA 0.445 55.182 54.840 -0.171 0.000 0.817 34 L CB 1.384 43.370 42.059 -0.122 0.000 1.168 34 L HN 0.530 nan 8.230 nan 0.000 0.434 35 V N 4.951 124.622 119.914 -0.405 0.000 2.513 35 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 35 V C -0.551 175.177 176.094 -0.611 0.000 1.035 35 V CA -0.715 61.325 62.300 -0.433 0.000 0.889 35 V CB 1.499 33.130 31.823 -0.321 0.000 0.988 35 V HN 0.664 nan 8.190 nan 0.000 0.440 36 H N 2.572 121.587 119.070 -0.092 0.000 2.800 36 H HA 0.552 5.108 4.556 -0.000 0.000 0.322 36 H C -0.293 174.989 175.328 -0.075 0.000 0.979 36 H CA -0.302 55.709 56.048 -0.061 0.000 1.277 36 H CB 1.978 31.712 29.762 -0.046 0.000 1.484 36 H HN 0.775 nan 8.280 nan 0.000 0.512 37 S N 1.745 117.451 115.700 0.010 0.000 2.726 37 S HA 0.628 5.097 4.470 -0.000 0.000 0.308 37 S C 0.025 174.619 174.600 -0.010 0.000 1.115 37 S CA -1.082 57.102 58.200 -0.028 0.000 0.965 37 S CB 2.569 65.719 63.200 -0.082 0.000 1.145 37 S HN 0.422 nan 8.310 nan 0.000 0.532 38 S N 0.373 116.059 115.700 -0.025 0.000 2.673 38 S HA 0.268 4.738 4.470 -0.000 0.000 0.256 38 S C 0.203 174.786 174.600 -0.028 0.000 1.141 38 S CA -0.764 57.428 58.200 -0.015 0.000 1.109 38 S CB 0.567 63.762 63.200 -0.008 0.000 1.101 38 S HN 0.783 nan 8.310 nan 0.000 0.471 39 L N 5.546 126.751 121.223 -0.029 0.000 2.042 39 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 39 L C 2.420 179.274 176.870 -0.028 0.000 1.076 39 L CA 3.011 57.826 54.840 -0.041 0.000 0.749 39 L CB -1.112 40.925 42.059 -0.038 0.000 0.893 39 L HN 0.869 nan 8.230 nan 0.000 0.432 40 S N -1.317 114.380 115.700 -0.005 0.000 2.402 40 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 40 S C 1.979 176.584 174.600 0.009 0.000 1.021 40 S CA 0.943 59.151 58.200 0.012 0.000 0.974 40 S CB -1.225 61.989 63.200 0.024 0.000 0.800 40 S HN 0.673 nan 8.310 nan 0.000 0.484 41 S N 1.605 117.304 115.700 -0.001 0.000 2.537 41 S HA 0.109 4.579 4.470 -0.000 0.000 0.240 41 S C 1.556 176.151 174.600 -0.009 0.000 0.981 41 S CA 0.711 58.909 58.200 -0.003 0.000 0.948 41 S CB -0.893 62.301 63.200 -0.010 0.000 0.759 41 S HN 0.634 nan 8.310 nan 0.000 0.531 42 I N 1.217 121.776 120.570 -0.018 0.000 2.852 42 I HA 0.280 4.450 4.170 -0.000 0.000 0.264 42 I C 1.459 177.571 176.117 -0.008 0.000 1.179 42 I CA 0.575 61.859 61.300 -0.028 0.000 1.480 42 I CB -0.590 37.375 38.000 -0.058 0.000 1.111 42 I HN 0.585 nan 8.210 nan 0.000 0.441 43 G N 0.408 109.218 108.800 0.017 0.000 2.612 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 43 G C -1.014 173.938 174.900 0.086 0.000 1.274 43 G CA -0.737 44.402 45.100 0.065 0.000 0.849 43 G HN 0.212 nan 8.290 nan 0.000 0.595 44 W N 1.341 122.635 121.300 -0.010 0.000 2.385 44 W HA 0.420 5.080 4.660 -0.000 0.000 0.336 44 W C 0.837 177.349 176.519 -0.012 0.000 1.351 44 W CA 0.584 57.923 57.345 -0.009 0.000 1.295 44 W CB 0.419 29.875 29.460 -0.007 0.000 1.239 44 W HN 1.239 nan 8.180 nan 0.000 0.565 45 V N 7.055 126.464 119.914 -0.841 0.000 2.448 45 V HA 0.378 4.497 4.120 -0.000 0.000 0.295 45 V C -0.351 174.971 176.094 -1.287 0.000 1.025 45 V CA -1.196 60.623 62.300 -0.800 0.000 0.859 45 V CB 1.481 33.061 31.823 -0.406 0.000 0.988 45 V HN 0.609 nan 8.190 nan 0.000 0.431 46 N N 4.604 122.613 118.700 -1.153 0.000 2.416 46 N HA 0.476 5.216 4.740 -0.000 0.000 0.271 46 N C 1.047 176.312 175.510 -0.408 0.000 1.245 46 N CA 1.576 54.111 53.050 -0.858 0.000 0.940 46 N CB 0.594 38.864 38.487 -0.363 0.000 1.175 46 N HN 1.545 nan 8.380 nan 0.000 0.483 47 G N 1.749 110.366 108.800 -0.305 0.000 2.231 47 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.206 47 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.206 47 G C 0.865 175.667 174.900 -0.162 0.000 0.996 47 G CA 0.235 45.241 45.100 -0.158 0.000 0.645 47 G HN 1.264 nan 8.290 nan 0.000 0.498 48 G N 0.540 109.179 108.800 -0.268 0.000 2.634 48 G HA2 0.056 4.016 3.960 -0.000 0.000 0.309 48 G HA3 0.056 4.016 3.960 -0.000 0.000 0.309 48 G C 1.702 176.510 174.900 -0.152 0.000 1.265 48 G CA 2.597 47.574 45.100 -0.205 0.000 0.998 48 G HN 1.949 nan 8.290 nan 0.000 0.551 49 A N -0.718 122.044 122.820 -0.096 0.000 1.908 49 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 49 A C 3.071 180.594 177.584 -0.103 0.000 1.181 49 A CA 4.181 56.165 52.037 -0.088 0.000 0.627 49 A CB -1.044 17.929 19.000 -0.045 0.000 0.818 49 A HN 2.301 nan 8.150 nan 0.000 0.445 50 V N -2.082 117.794 119.914 -0.063 0.000 2.490 50 V HA -0.105 4.015 4.120 -0.000 0.000 0.250 50 V C 2.428 178.464 176.094 -0.097 0.000 1.061 50 V CA 2.218 64.489 62.300 -0.049 0.000 1.064 50 V CB -1.274 30.584 31.823 0.057 0.000 0.670 50 V HN 0.570 nan 8.190 nan 0.000 0.461 51 A N -0.019 122.735 122.820 -0.110 0.000 1.969 51 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 51 A C 2.313 179.804 177.584 -0.154 0.000 1.169 51 A CA 1.952 53.913 52.037 -0.127 0.000 0.635 51 A CB -0.669 18.239 19.000 -0.153 0.000 0.810 51 A HN 0.546 nan 8.150 nan 0.000 0.445 52 V N 0.028 119.839 119.914 -0.171 0.000 2.488 52 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 52 V C 2.334 178.286 176.094 -0.236 0.000 1.046 52 V CA 1.594 63.782 62.300 -0.187 0.000 1.053 52 V CB -0.614 31.104 31.823 -0.176 0.000 0.679 52 V HN 0.557 nan 8.190 nan 0.000 0.458 53 I N 0.050 120.455 120.570 -0.275 0.000 2.226 53 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 53 I C 2.633 178.517 176.117 -0.389 0.000 1.100 53 I CA 1.565 62.630 61.300 -0.392 0.000 1.374 53 I CB -0.366 37.325 38.000 -0.514 0.000 1.057 53 I HN 0.374 nan 8.210 nan 0.000 0.413 54 Q N 0.606 120.238 119.800 -0.280 0.000 2.172 54 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 54 Q C 2.443 178.334 176.000 -0.183 0.000 0.964 54 Q CA 1.355 57.038 55.803 -0.200 0.000 0.855 54 Q CB -0.204 28.480 28.738 -0.089 0.000 0.918 54 Q HN 0.556 nan 8.270 nan 0.000 0.444 55 A N 0.883 123.598 122.820 -0.176 0.000 1.969 55 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 55 A C 2.033 179.515 177.584 -0.169 0.000 1.169 55 A CA 0.854 52.803 52.037 -0.148 0.000 0.635 55 A CB -0.460 18.457 19.000 -0.138 0.000 0.810 55 A HN 0.264 nan 8.150 nan 0.000 0.445 56 L N -0.597 120.490 121.223 -0.227 0.000 2.056 56 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 56 L C 2.415 179.138 176.870 -0.245 0.000 1.078 56 L CA 1.062 55.757 54.840 -0.242 0.000 0.749 56 L CB -0.297 41.569 42.059 -0.322 0.000 0.901 56 L HN 0.376 nan 8.230 nan 0.000 0.433 57 I N -0.453 119.910 120.570 -0.344 0.000 2.315 57 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 57 I C 1.908 177.931 176.117 -0.157 0.000 1.117 57 I CA 1.071 62.114 61.300 -0.428 0.000 1.404 57 I CB -0.321 37.266 38.000 -0.688 0.000 1.071 57 I HN 0.249 nan 8.210 nan 0.000 0.419 58 D N 0.389 120.716 120.400 -0.122 0.000 2.144 58 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 58 D C 2.249 178.530 176.300 -0.032 0.000 0.984 58 D CA 1.077 55.046 54.000 -0.051 0.000 0.834 58 D CB -0.092 40.674 40.800 -0.057 0.000 0.955 58 D HN 0.114 nan 8.370 nan 0.000 0.465 59 V N -0.079 119.801 119.914 -0.058 0.000 2.273 59 V HA -0.110 4.010 4.120 -0.000 0.000 0.242 59 V C 2.404 178.488 176.094 -0.016 0.000 1.035 59 V CA 0.806 63.079 62.300 -0.045 0.000 1.013 59 V CB -0.434 31.346 31.823 -0.072 0.000 0.652 59 V HN 0.046 nan 8.190 nan 0.000 0.452 60 V N -0.627 119.282 119.914 -0.008 0.000 3.078 60 V HA -0.085 4.035 4.120 -0.000 0.000 0.265 60 V C 1.158 177.330 176.094 0.130 0.000 1.122 60 V CA 1.646 63.978 62.300 0.052 0.000 1.141 60 V CB -0.533 31.334 31.823 0.073 0.000 0.735 60 V HN 0.882 nan 8.190 nan 0.000 0.498 61 T N -0.658 113.983 114.554 0.144 0.000 0.541 61 T HA -0.305 4.044 4.350 -0.000 0.000 0.774 61 T C 0.897 175.789 174.700 0.319 0.000 0.992 61 T CA 1.067 63.283 62.100 0.194 0.000 4.077 61 T CB -0.459 68.470 68.868 0.102 0.000 2.303 61 T HN 0.733 nan 8.240 nan 0.000 0.398 62 E N 0.232 120.581 120.200 0.248 0.000 2.515 62 E HA -0.098 4.252 4.350 -0.000 0.000 0.201 62 E C 1.455 178.023 176.600 -0.053 0.000 1.071 62 E CA 1.081 57.526 56.400 0.075 0.000 0.880 62 E CB 0.054 29.776 29.700 0.036 0.000 0.828 62 E HN 0.541 nan 8.360 nan 0.000 0.540 63 E N -0.310 119.901 120.200 0.017 0.000 2.415 63 E HA 0.071 4.421 4.350 -0.000 0.000 0.197 63 E C 0.817 177.426 176.600 0.015 0.000 1.007 63 E CA 0.287 56.677 56.400 -0.017 0.000 0.890 63 E CB 0.681 30.387 29.700 0.009 0.000 0.891 63 E HN 0.193 nan 8.360 nan 0.000 0.496 64 G N 0.504 109.357 108.800 0.089 0.000 2.535 64 G HA2 0.412 4.372 3.960 -0.000 0.000 0.303 64 G HA3 0.412 4.372 3.960 -0.000 0.000 0.303 64 G C -0.546 174.457 174.900 0.171 0.000 1.237 64 G CA -0.124 45.057 45.100 0.135 0.000 0.986 64 G HN -0.089 nan 8.290 nan 0.000 0.494 65 T N 0.487 115.162 114.554 0.201 0.000 2.991 65 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 65 T C -0.225 174.615 174.700 0.233 0.000 1.015 65 T CA -0.213 62.024 62.100 0.229 0.000 1.007 65 T CB 1.113 70.094 68.868 0.188 0.000 1.034 65 T HN 0.668 nan 8.240 nan 0.000 0.446 66 I N 0.664 121.432 120.570 0.329 0.000 2.378 66 I HA 0.886 5.056 4.170 -0.000 0.000 0.291 66 I C -0.962 175.279 176.117 0.207 0.000 0.992 66 I CA -1.047 60.353 61.300 0.168 0.000 1.154 66 I CB 1.291 39.300 38.000 0.015 0.000 1.315 66 I HN 0.229 nan 8.210 nan 0.000 0.448 67 V N 6.860 126.831 119.914 0.093 0.000 2.715 67 V HA 0.617 4.737 4.120 -0.000 0.000 0.310 67 V C 0.114 176.252 176.094 0.074 0.000 1.054 67 V CA -0.555 61.834 62.300 0.148 0.000 0.928 67 V CB 2.001 33.876 31.823 0.086 0.000 1.007 67 V HN 0.807 nan 8.190 nan 0.000 0.437 68 M N 4.850 124.576 119.600 0.209 0.000 2.484 68 M HA 0.462 4.942 4.480 -0.000 0.000 0.289 68 M C -3.038 173.417 176.300 0.258 0.000 1.206 68 M CA -1.549 53.822 55.300 0.118 0.000 0.892 68 M CB 3.476 36.102 32.600 0.043 0.000 1.712 68 M HN 0.353 nan 8.290 nan 0.000 0.462 69 P HA 0.181 nan 4.420 nan 0.000 0.285 69 P C -0.650 176.609 177.300 -0.067 0.000 1.259 69 P CA -0.309 62.697 63.100 -0.158 0.000 0.794 69 P CB 0.788 32.454 31.700 -0.058 0.000 0.940 70 S N 1.143 116.771 115.700 -0.120 0.000 2.474 70 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 70 S C 0.184 174.780 174.600 -0.007 0.000 1.209 70 S CA -0.690 57.516 58.200 0.010 0.000 1.212 70 S CB -0.356 62.901 63.200 0.094 0.000 1.137 70 S HN 0.364 nan 8.310 nan 0.000 0.446 71 Q N 1.879 121.655 119.800 -0.040 0.000 2.386 71 Q HA 0.258 4.598 4.340 -0.000 0.000 0.282 71 Q C 0.080 176.076 176.000 -0.008 0.000 1.050 71 Q CA 0.338 56.126 55.803 -0.025 0.000 0.918 71 Q CB 0.413 29.176 28.738 0.043 0.000 1.266 71 Q HN 0.708 nan 8.270 nan 0.000 0.423 72 S N -0.340 115.328 115.700 -0.053 0.000 2.327 72 S HA 0.178 4.648 4.470 -0.000 0.000 0.203 72 S C 0.543 175.107 174.600 -0.061 0.000 1.326 72 S CA -0.606 57.583 58.200 -0.018 0.000 1.248 72 S CB 0.264 63.491 63.200 0.046 0.000 1.199 72 S HN 0.420 nan 8.310 nan 0.000 0.422 73 V N 1.359 121.238 119.914 -0.058 0.000 2.660 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.257 73 V C 2.280 178.380 176.094 0.011 0.000 1.088 73 V CA 2.143 64.414 62.300 -0.048 0.000 1.106 73 V CB -0.915 30.915 31.823 0.012 0.000 0.686 73 V HN 0.607 nan 8.190 nan 0.000 0.481 74 E N -0.161 120.036 120.200 -0.005 0.000 2.338 74 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 74 E C 0.999 177.733 176.600 0.224 0.000 1.007 74 E CA 0.413 56.811 56.400 -0.003 0.000 0.849 74 E CB -0.172 29.480 29.700 -0.079 0.000 0.774 74 E HN 0.413 nan 8.360 nan 0.000 0.506 75 L N 1.151 122.467 121.223 0.157 0.000 2.955 75 L HA 0.129 4.469 4.340 -0.000 0.000 0.238 75 L C -0.036 176.914 176.870 0.132 0.000 1.359 75 L CA -0.036 54.904 54.840 0.166 0.000 1.214 75 L CB -0.710 41.382 42.059 0.055 0.000 1.600 75 L HN -0.031 nan 8.230 nan 0.000 0.442 76 S N -3.553 112.341 115.700 0.323 0.000 2.715 76 S HA 0.428 4.898 4.470 -0.000 0.000 0.307 76 S C -0.430 174.310 174.600 0.233 0.000 1.119 76 S CA -1.053 57.291 58.200 0.241 0.000 0.937 76 S CB 1.600 64.960 63.200 0.266 0.000 1.150 76 S HN 0.159 nan 8.310 nan 0.000 0.521 77 D N 2.373 122.850 120.400 0.129 0.000 2.434 77 D HA 0.126 4.766 4.640 -0.000 0.000 0.252 77 D C -1.039 174.810 176.300 -0.751 0.000 1.185 77 D CA -1.507 52.461 54.000 -0.054 0.000 0.886 77 D CB 1.121 41.923 40.800 0.004 0.000 1.148 77 D HN 0.254 nan 8.370 nan 0.000 0.483 78 P HA -0.246 nan 4.420 nan 0.000 0.218 78 P C 1.188 177.476 177.300 -1.686 0.000 1.146 78 P CA 1.662 63.459 63.100 -2.173 0.000 0.820 78 P CB 0.192 30.934 31.700 -1.598 0.000 0.778 79 K N 0.559 120.035 120.400 -1.539 0.000 1.991 79 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 79 K C 2.373 178.581 176.600 -0.654 0.000 1.049 79 K CA 2.500 57.862 56.287 -1.543 0.000 0.932 79 K CB -2.173 29.842 32.500 -0.807 0.000 0.717 79 K HN 0.371 nan 8.250 nan 0.000 0.441 80 E N -0.230 119.748 120.200 -0.369 0.000 2.396 80 E HA -0.062 4.288 4.350 -0.000 0.000 0.200 80 E C 0.703 177.368 176.600 0.107 0.000 1.023 80 E CA 0.840 57.191 56.400 -0.082 0.000 0.857 80 E CB -0.854 28.835 29.700 -0.018 0.000 0.775 80 E HN 0.634 nan 8.360 nan 0.000 0.525 81 W N -0.886 120.306 121.300 -0.180 0.000 2.148 81 W HA 0.483 5.143 4.660 -0.000 0.000 0.347 81 W C 1.399 177.897 176.519 -0.035 0.000 1.288 81 W CA 0.717 58.007 57.345 -0.093 0.000 1.252 81 W CB 0.708 30.106 29.460 -0.103 0.000 1.156 81 W HN 0.228 nan 8.180 nan 0.000 0.580 82 G N 1.115 110.036 108.800 0.201 0.000 4.636 82 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 82 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 82 G C -0.293 174.652 174.900 0.074 0.000 0.829 82 G CA -0.492 44.689 45.100 0.134 0.000 0.833 82 G HN 0.390 nan 8.290 nan 0.000 0.510 83 N N 2.171 120.888 118.700 0.028 0.000 2.703 83 N HA 0.261 5.001 4.740 -0.000 0.000 0.283 83 N C -2.431 173.053 175.510 -0.043 0.000 1.851 83 N CA -0.406 52.641 53.050 -0.006 0.000 0.826 83 N CB 2.217 40.693 38.487 -0.018 0.000 1.239 83 N HN 0.375 nan 8.380 nan 0.000 0.495 84 P HA 0.568 nan 4.420 nan 0.000 0.284 84 P C -2.858 174.503 177.300 0.102 0.000 1.287 84 P CA -1.006 62.122 63.100 0.046 0.000 0.824 84 P CB 0.959 32.690 31.700 0.052 0.000 1.180 85 P HA 0.230 nan 4.420 nan 0.000 0.279 85 P C -0.845 176.624 177.300 0.283 0.000 1.276 85 P CA -0.314 62.928 63.100 0.237 0.000 0.801 85 P CB 0.877 32.700 31.700 0.204 0.000 1.127 86 V N 0.774 120.938 119.914 0.417 0.000 2.656 86 V HA 0.309 4.429 4.120 -0.000 0.000 0.307 86 V C -2.364 173.969 176.094 0.398 0.000 1.051 86 V CA -2.192 60.366 62.300 0.429 0.000 0.893 86 V CB 1.605 33.805 31.823 0.629 0.000 0.999 86 V HN 0.491 nan 8.190 nan 0.000 0.426 87 P HA -0.012 nan 4.420 nan 0.000 0.261 87 P C 0.818 177.791 177.300 -0.544 0.000 1.173 87 P CA 0.456 63.299 63.100 -0.428 0.000 0.760 87 P CB 0.530 31.640 31.700 -0.983 0.000 0.783 88 E N 3.530 123.177 120.200 -0.921 0.000 2.209 88 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 88 E C 1.823 177.893 176.600 -0.883 0.000 0.993 88 E CA 1.523 56.860 56.400 -1.772 0.000 0.819 88 E CB -0.000 28.821 29.700 -1.465 0.000 0.745 88 E HN 0.550 nan 8.360 nan 0.000 0.477 89 E N -0.173 119.721 120.200 -0.510 0.000 2.463 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.201 89 E C 0.921 177.658 176.600 0.228 0.000 1.045 89 E CA 1.192 57.495 56.400 -0.162 0.000 0.872 89 E CB -0.691 28.933 29.700 -0.126 0.000 0.797 89 E HN 0.470 nan 8.360 nan 0.000 0.538 90 W N -1.748 119.514 121.300 -0.064 0.000 3.008 90 W HA 0.322 4.982 4.660 -0.000 0.000 0.355 90 W C 0.579 177.209 176.519 0.186 0.000 1.095 90 W CA -1.583 55.807 57.345 0.075 0.000 1.738 90 W CB -0.690 28.850 29.460 0.132 0.000 1.091 90 W HN 0.385 nan 8.180 nan 0.000 0.574 91 W N 0.810 122.154 121.300 0.074 0.000 2.848 91 W HA -0.014 4.646 4.660 -0.000 0.000 0.241 91 W C 1.309 177.737 176.519 -0.152 0.000 1.289 91 W CA 0.062 57.352 57.345 -0.091 0.000 1.396 91 W CB -0.797 28.584 29.460 -0.131 0.000 1.138 91 W HN -0.027 nan 8.180 nan 0.000 0.677 92 D N -1.065 119.404 120.400 0.116 0.000 2.463 92 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 92 D C 2.029 178.298 176.300 -0.051 0.000 1.013 92 D CA 0.253 54.241 54.000 -0.020 0.000 0.910 92 D CB 0.295 41.088 40.800 -0.012 0.000 1.080 92 D HN 0.107 nan 8.370 nan 0.000 0.498 93 I N 1.157 121.729 120.570 0.003 0.000 2.928 93 I HA -0.087 4.083 4.170 -0.000 0.000 0.266 93 I C 1.982 178.088 176.117 -0.019 0.000 1.234 93 I CA 0.485 61.773 61.300 -0.020 0.000 1.483 93 I CB 0.184 38.166 38.000 -0.031 0.000 1.097 93 I HN -0.091 nan 8.210 nan 0.000 0.455 94 I N 0.620 121.191 120.570 0.001 0.000 2.286 94 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 94 I C 2.426 178.505 176.117 -0.064 0.000 1.104 94 I CA 1.077 62.381 61.300 0.007 0.000 1.397 94 I CB -0.231 37.785 38.000 0.026 0.000 1.072 94 I HN 0.151 nan 8.210 nan 0.000 0.417 95 R N 0.191 120.539 120.500 -0.255 0.000 2.153 95 R HA -0.111 4.229 4.340 -0.000 0.000 0.218 95 R C 2.062 178.219 176.300 -0.238 0.000 1.072 95 R CA 0.756 56.520 56.100 -0.560 0.000 0.990 95 R CB -0.164 29.411 30.300 -1.209 0.000 0.889 95 R HN 0.375 nan 8.270 nan 0.000 0.452 96 E N 0.750 120.861 120.200 -0.148 0.000 2.107 96 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 96 E C 0.781 177.395 176.600 0.025 0.000 0.982 96 E CA 1.371 57.740 56.400 -0.052 0.000 0.809 96 E CB 0.279 29.945 29.700 -0.057 0.000 0.756 96 E HN 0.284 nan 8.360 nan 0.000 0.459 97 S N -0.472 115.248 115.700 0.034 0.000 2.602 97 S HA 0.220 4.690 4.470 -0.000 0.000 0.240 97 S C 0.432 175.092 174.600 0.101 0.000 0.992 97 S CA -0.527 57.707 58.200 0.057 0.000 0.971 97 S CB 0.034 63.251 63.200 0.028 0.000 0.855 97 S HN 0.119 nan 8.310 nan 0.000 0.481 98 M N 3.196 122.889 119.600 0.155 0.000 2.194 98 M HA 0.343 4.823 4.480 -0.000 0.000 0.347 98 M C -2.765 173.646 176.300 0.186 0.000 1.439 98 M CA -1.944 53.479 55.300 0.205 0.000 1.131 98 M CB 0.555 33.342 32.600 0.313 0.000 1.733 98 M HN -0.089 nan 8.290 nan 0.000 0.467 99 P HA 0.011 nan 4.420 nan 0.000 0.262 99 P C -1.010 176.381 177.300 0.152 0.000 1.182 99 P CA 0.089 63.277 63.100 0.146 0.000 0.761 99 P CB 0.457 32.245 31.700 0.147 0.000 0.795 100 A N 4.051 126.946 122.820 0.126 0.000 2.448 100 A HA 0.092 4.412 4.320 -0.000 0.000 0.239 100 A C -0.314 177.312 177.584 0.070 0.000 1.080 100 A CA -0.067 52.023 52.037 0.088 0.000 0.779 100 A CB -0.378 18.654 19.000 0.052 0.000 1.026 100 A HN 0.565 nan 8.150 nan 0.000 0.499 101 Y N 2.173 122.420 120.300 -0.087 0.000 2.425 101 Y HA 0.315 4.865 4.550 -0.000 0.000 0.331 101 Y C 0.166 175.926 175.900 -0.232 0.000 1.157 101 Y CA 0.035 58.048 58.100 -0.146 0.000 1.372 101 Y CB 0.456 38.807 38.460 -0.181 0.000 1.253 101 Y HN 0.685 nan 8.280 nan 0.000 0.536 102 N N 3.506 121.456 118.700 -1.250 0.000 2.430 102 N HA 0.109 4.849 4.740 -0.000 0.000 0.290 102 N C -0.208 174.505 175.510 -1.328 0.000 1.063 102 N CA -0.177 52.129 53.050 -1.241 0.000 0.883 102 N CB 1.968 39.551 38.487 -1.507 0.000 1.465 102 N HN 0.801 nan 8.380 nan 0.000 0.493 103 S N 2.731 117.855 115.700 -0.961 0.000 2.440 103 S HA -0.146 4.324 4.470 -0.000 0.000 0.240 103 S C 1.150 175.555 174.600 -0.326 0.000 1.014 103 S CA 1.354 59.265 58.200 -0.482 0.000 0.980 103 S CB -0.162 62.938 63.200 -0.168 0.000 0.775 103 S HN 0.680 nan 8.310 nan 0.000 0.499 104 N N -0.040 118.427 118.700 -0.388 0.000 2.422 104 N HA 0.053 4.793 4.740 -0.000 0.000 0.181 104 N C 0.978 176.462 175.510 -0.043 0.000 1.080 104 N CA 0.771 53.718 53.050 -0.171 0.000 0.893 104 N CB 0.147 38.589 38.487 -0.074 0.000 0.973 104 N HN 0.791 nan 8.380 nan 0.000 0.456 105 Y N -4.086 116.141 120.300 -0.122 0.000 2.532 105 Y HA 0.369 4.919 4.550 -0.000 0.000 0.282 105 Y C -0.146 175.720 175.900 -0.056 0.000 1.013 105 Y CA -0.682 57.374 58.100 -0.074 0.000 1.159 105 Y CB -0.512 37.911 38.460 -0.061 0.000 1.393 105 Y HN -0.311 nan 8.280 nan 0.000 0.580 106 T N 7.011 121.513 114.554 -0.088 0.000 2.751 106 T HA 0.117 4.467 4.350 -0.000 0.000 0.279 106 T C -2.439 172.327 174.700 0.111 0.000 0.941 106 T CA -0.662 61.474 62.100 0.059 0.000 1.192 106 T CB 0.163 69.053 68.868 0.038 0.000 0.883 106 T HN 0.171 nan 8.240 nan 0.000 0.534 107 P HA 0.011 nan 4.420 nan 0.000 0.264 107 P C 0.494 177.847 177.300 0.088 0.000 1.183 107 P CA -0.175 62.981 63.100 0.094 0.000 0.763 107 P CB 0.227 31.974 31.700 0.080 0.000 0.807 108 T N 0.192 114.794 114.554 0.079 0.000 2.856 108 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 108 T C 0.361 175.090 174.700 0.048 0.000 1.062 108 T CA -0.446 61.695 62.100 0.068 0.000 1.083 108 T CB -0.497 68.412 68.868 0.068 0.000 0.984 108 T HN 0.330 nan 8.240 nan 0.000 0.542 109 T N 3.493 118.069 114.554 0.036 0.000 2.928 109 T HA 0.106 4.456 4.350 -0.000 0.000 0.305 109 T C 1.636 176.352 174.700 0.026 0.000 1.035 109 T CA -0.851 61.262 62.100 0.021 0.000 1.145 109 T CB 0.588 69.468 68.868 0.019 0.000 0.963 109 T HN 0.542 nan 8.240 nan 0.000 0.545 110 R N 3.097 123.607 120.500 0.016 0.000 2.153 110 R HA -0.132 4.208 4.340 -0.000 0.000 0.252 110 R C 2.539 178.854 176.300 0.026 0.000 1.158 110 R CA 1.678 57.790 56.100 0.020 0.000 0.975 110 R CB -1.593 28.713 30.300 0.009 0.000 0.871 110 R HN 0.818 nan 8.270 nan 0.000 0.450 111 G N 0.745 109.562 108.800 0.028 0.000 2.498 111 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 111 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 111 G C 1.310 176.239 174.900 0.047 0.000 1.119 111 G CA 0.363 45.485 45.100 0.036 0.000 0.766 111 G HN 0.137 nan 8.290 nan 0.000 0.552 112 M N 0.480 120.110 119.600 0.051 0.000 2.374 112 M HA 0.183 4.663 4.480 -0.000 0.000 0.264 112 M C 1.359 177.689 176.300 0.051 0.000 1.067 112 M CA 0.937 56.274 55.300 0.061 0.000 1.103 112 M CB -1.387 31.249 32.600 0.059 0.000 1.402 112 M HN 0.358 nan 8.290 nan 0.000 0.444 113 G N 0.110 108.934 108.800 0.040 0.000 2.629 113 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 113 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 113 G C -0.025 174.892 174.900 0.029 0.000 1.232 113 G CA -0.387 44.730 45.100 0.029 0.000 0.803 113 G HN 0.334 nan 8.290 nan 0.000 0.638 114 Q N -0.078 119.734 119.800 0.020 0.000 2.079 114 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 114 Q C 2.830 178.844 176.000 0.024 0.000 0.974 114 Q CA 1.641 57.458 55.803 0.023 0.000 0.840 114 Q CB 0.030 28.778 28.738 0.015 0.000 0.898 114 Q HN 0.702 nan 8.270 nan 0.000 0.430 115 I N 0.066 120.636 120.570 -0.001 0.000 2.151 115 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 115 I C 2.199 178.341 176.117 0.042 0.000 1.080 115 I CA 1.015 62.305 61.300 -0.017 0.000 1.339 115 I CB -0.242 37.709 38.000 -0.081 0.000 1.039 115 I HN 0.047 nan 8.210 nan 0.000 0.409 116 V N 0.442 120.385 119.914 0.049 0.000 2.427 116 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 116 V C 2.468 178.654 176.094 0.152 0.000 1.051 116 V CA 2.002 64.375 62.300 0.122 0.000 1.048 116 V CB -0.560 31.315 31.823 0.086 0.000 0.666 116 V HN 0.426 nan 8.190 nan 0.000 0.456 117 E N 0.318 120.579 120.200 0.101 0.000 2.110 117 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 117 E C 1.891 178.552 176.600 0.101 0.000 0.988 117 E CA 1.321 57.776 56.400 0.092 0.000 0.804 117 E CB -0.295 29.446 29.700 0.068 0.000 0.745 117 E HN 0.457 nan 8.360 nan 0.000 0.458 118 L N -0.583 120.705 121.223 0.107 0.000 2.162 118 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 118 L C 1.968 178.934 176.870 0.161 0.000 1.086 118 L CA 1.265 56.175 54.840 0.117 0.000 0.778 118 L CB -0.620 41.495 42.059 0.094 0.000 0.928 118 L HN 0.216 nan 8.230 nan 0.000 0.446 119 F N 1.358 121.309 119.950 0.001 0.000 2.269 119 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 119 F C 2.523 178.378 175.800 0.092 0.000 1.082 119 F CA 1.753 59.744 58.000 -0.016 0.000 1.360 119 F CB -0.268 38.685 39.000 -0.077 0.000 1.041 119 F HN 0.237 nan 8.300 nan 0.000 0.512 120 R N -0.162 120.360 120.500 0.037 0.000 2.148 120 R HA -0.046 4.294 4.340 -0.000 0.000 0.227 120 R C 1.238 177.519 176.300 -0.032 0.000 1.103 120 R CA 1.458 57.548 56.100 -0.017 0.000 0.983 120 R CB -1.001 29.342 30.300 0.072 0.000 0.874 120 R HN 0.355 nan 8.270 nan 0.000 0.451 121 S N -0.914 114.795 115.700 0.015 0.000 2.581 121 S HA 0.166 4.636 4.470 -0.000 0.000 0.245 121 S C -0.747 173.880 174.600 0.046 0.000 1.115 121 S CA -1.041 57.173 58.200 0.023 0.000 1.093 121 S CB -0.165 63.058 63.200 0.039 0.000 0.853 121 S HN 0.349 nan 8.310 nan 0.000 0.479 122 Y N 2.798 123.018 120.300 -0.134 0.000 2.320 122 Y HA 0.501 5.051 4.550 -0.000 0.000 0.324 122 Y C -2.711 173.147 175.900 -0.070 0.000 1.190 122 Y CA -2.076 55.958 58.100 -0.110 0.000 1.215 122 Y CB 0.766 39.119 38.460 -0.178 0.000 1.221 122 Y HN 0.147 nan 8.280 nan 0.000 0.486 123 P HA -0.030 nan 4.420 nan 0.000 0.260 123 P C -0.687 176.648 177.300 0.059 0.000 1.185 123 P CA 1.056 64.043 63.100 -0.188 0.000 0.763 123 P CB 0.241 31.759 31.700 -0.305 0.000 0.776 124 E N -1.077 119.164 120.200 0.068 0.000 4.157 124 E HA -0.116 4.234 4.350 -0.000 0.000 0.351 124 E C -0.450 176.232 176.600 0.136 0.000 0.691 124 E CA 0.182 56.646 56.400 0.106 0.000 1.380 124 E CB -1.789 28.006 29.700 0.159 0.000 1.727 124 E HN 0.231 nan 8.360 nan 0.000 0.402 125 V N 2.142 122.119 119.914 0.105 0.000 2.465 125 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 125 V C 0.675 176.766 176.094 -0.005 0.000 1.045 125 V CA 0.013 62.315 62.300 0.005 0.000 0.938 125 V CB 1.606 33.237 31.823 -0.320 0.000 0.986 125 V HN 0.012 nan 8.190 nan 0.000 0.467 126 K N 4.043 124.463 120.400 0.033 0.000 2.166 126 K HA 0.652 4.972 4.320 -0.000 0.000 0.245 126 K C -0.508 176.144 176.600 0.087 0.000 0.967 126 K CA -0.858 55.457 56.287 0.046 0.000 0.863 126 K CB 2.425 34.954 32.500 0.048 0.000 1.107 126 K HN 0.571 nan 8.250 nan 0.000 0.436 127 R N 0.440 120.997 120.500 0.096 0.000 2.628 127 R HA 0.225 4.565 4.340 -0.000 0.000 0.288 127 R C -0.446 175.961 176.300 0.179 0.000 0.980 127 R CA -0.341 55.849 56.100 0.149 0.000 0.891 127 R CB 1.451 31.822 30.300 0.118 0.000 1.188 127 R HN 0.873 nan 8.270 nan 0.000 0.450 128 S N 1.742 117.603 115.700 0.268 0.000 2.600 128 S HA 0.056 4.526 4.470 -0.000 0.000 0.265 128 S C 0.519 175.272 174.600 0.255 0.000 1.325 128 S CA -0.603 57.788 58.200 0.318 0.000 1.002 128 S CB 1.088 64.644 63.200 0.592 0.000 0.921 128 S HN 0.738 nan 8.310 nan 0.000 0.554 129 N N 0.337 119.150 118.700 0.189 0.000 2.375 129 N HA 0.024 4.764 4.740 -0.000 0.000 0.220 129 N C -0.296 175.164 175.510 -0.084 0.000 1.170 129 N CA 0.001 53.127 53.050 0.126 0.000 0.833 129 N CB -0.358 38.177 38.487 0.079 0.000 1.069 129 N HN 0.697 nan 8.380 nan 0.000 0.479 130 H N 0.277 119.077 119.070 -0.451 0.000 2.487 130 H HA 0.184 4.740 4.556 -0.000 0.000 0.333 130 H C -1.746 172.982 175.328 -1.000 0.000 1.114 130 H CA -1.667 53.946 56.048 -0.724 0.000 1.310 130 H CB 1.860 30.997 29.762 -1.041 0.000 1.462 130 H HN 0.130 nan 8.280 nan 0.000 0.516 131 P HA -0.057 nan 4.420 nan 0.000 0.229 131 P C 0.228 177.067 177.300 -0.769 0.000 1.160 131 P CA 0.876 63.181 63.100 -1.325 0.000 0.777 131 P CB 1.045 32.265 31.700 -0.800 0.000 0.814 132 N N -1.377 117.078 118.700 -0.408 0.000 2.529 132 N HA 0.039 4.779 4.740 -0.000 0.000 0.231 132 N C 0.145 175.365 175.510 -0.483 0.000 1.072 132 N CA 0.576 53.336 53.050 -0.484 0.000 0.854 132 N CB -0.137 37.895 38.487 -0.758 0.000 1.465 132 N HN 0.129 nan 8.380 nan 0.000 0.452 133 Y N 1.752 122.042 120.300 -0.018 0.000 2.724 133 Y HA 0.408 4.958 4.550 -0.000 0.000 0.370 133 Y C 0.475 176.301 175.900 -0.123 0.000 0.978 133 Y CA -1.401 56.597 58.100 -0.170 0.000 1.443 133 Y CB -0.363 37.981 38.460 -0.194 0.000 1.386 133 Y HN -0.109 nan 8.280 nan 0.000 0.557 134 S N -0.607 115.080 115.700 -0.021 0.000 2.614 134 S HA 0.680 5.150 4.470 -0.000 0.000 0.265 134 S C -0.633 173.950 174.600 -0.028 0.000 1.303 134 S CA -0.437 57.833 58.200 0.117 0.000 1.000 134 S CB 1.201 64.464 63.200 0.105 0.000 0.935 134 S HN 0.207 nan 8.310 nan 0.000 0.551 135 F N -0.772 119.330 119.950 0.253 0.000 2.631 135 F HA 0.671 5.198 4.527 -0.000 0.000 0.328 135 F C -0.252 175.661 175.800 0.188 0.000 1.067 135 F CA -0.969 57.148 58.000 0.195 0.000 0.969 135 F CB 2.264 41.355 39.000 0.152 0.000 1.332 135 F HN 0.612 nan 8.300 nan 0.000 0.490 136 V N -0.321 119.835 119.914 0.404 0.000 2.789 136 V HA 1.004 5.124 4.120 -0.000 0.000 0.311 136 V C -1.004 175.321 176.094 0.385 0.000 1.073 136 V CA -0.990 61.500 62.300 0.318 0.000 0.921 136 V CB 1.031 33.022 31.823 0.279 0.000 1.009 136 V HN 1.050 nan 8.190 nan 0.000 0.426 137 A N 3.136 126.142 122.820 0.309 0.000 2.539 137 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 137 A C -1.858 175.938 177.584 0.352 0.000 1.073 137 A CA -0.601 51.649 52.037 0.355 0.000 0.700 137 A CB 1.912 21.048 19.000 0.227 0.000 1.296 137 A HN 1.643 nan 8.150 nan 0.000 0.405 138 W N 1.159 122.602 121.300 0.240 0.000 2.998 138 W HA 0.589 5.249 4.660 -0.000 0.000 0.335 138 W C 0.169 176.771 176.519 0.137 0.000 1.110 138 W CA 0.862 58.316 57.345 0.181 0.000 1.230 138 W CB 1.904 31.556 29.460 0.320 0.000 1.405 138 W HN 1.936 nan 8.180 nan 0.000 0.493 139 G N 3.295 111.742 108.800 -0.588 0.000 2.371 139 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.663 139 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.663 139 G C 0.277 174.955 174.900 -0.369 0.000 1.311 139 G CA -0.307 44.460 45.100 -0.556 0.000 0.985 139 G HN 0.801 nan 8.290 nan 0.000 0.566 140 K N -0.713 119.490 120.400 -0.328 0.000 2.077 140 K HA -0.205 4.115 4.320 -0.000 0.000 0.213 140 K C 1.702 178.037 176.600 -0.443 0.000 1.051 140 K CA 2.450 58.495 56.287 -0.404 0.000 0.929 140 K CB -0.231 31.980 32.500 -0.482 0.000 0.715 140 K HN 0.642 nan 8.250 nan 0.000 0.451 141 H N -0.655 118.381 119.070 -0.057 0.000 2.520 141 H HA 0.090 4.646 4.556 -0.000 0.000 0.284 141 H C 1.289 176.600 175.328 -0.028 0.000 1.037 141 H CA 0.027 56.052 56.048 -0.038 0.000 1.168 141 H CB 0.566 30.314 29.762 -0.024 0.000 1.497 141 H HN 0.298 nan 8.280 nan 0.000 0.547 142 K N 0.661 121.084 120.400 0.039 0.000 2.160 142 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 142 K C 0.903 177.526 176.600 0.039 0.000 1.047 142 K CA 1.974 58.289 56.287 0.047 0.000 0.930 142 K CB -0.138 32.372 32.500 0.017 0.000 0.720 142 K HN 0.370 nan 8.250 nan 0.000 0.450 143 N N 1.288 119.998 118.700 0.017 0.000 2.171 143 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 143 N C 1.556 177.084 175.510 0.029 0.000 1.021 143 N CA 1.304 54.365 53.050 0.017 0.000 0.854 143 N CB 0.003 38.489 38.487 -0.003 0.000 0.994 143 N HN 0.413 nan 8.380 nan 0.000 0.426 144 K N 0.736 121.160 120.400 0.040 0.000 2.432 144 K HA 0.054 4.374 4.320 -0.000 0.000 0.196 144 K C 1.403 178.006 176.600 0.005 0.000 1.038 144 K CA 0.754 57.058 56.287 0.028 0.000 0.986 144 K CB 0.129 32.653 32.500 0.040 0.000 0.782 144 K HN 0.237 nan 8.250 nan 0.000 0.485 145 I N 0.787 121.362 120.570 0.008 0.000 2.731 145 I HA -0.079 4.091 4.170 -0.000 0.000 0.260 145 I C 1.920 178.016 176.117 -0.036 0.000 1.138 145 I CA 0.579 61.858 61.300 -0.034 0.000 1.461 145 I CB 0.053 38.036 38.000 -0.028 0.000 1.128 145 I HN 0.104 nan 8.210 nan 0.000 0.438 146 L N 0.188 121.427 121.223 0.027 0.000 2.463 146 L HA 0.007 4.347 4.340 -0.000 0.000 0.219 146 L C 2.193 179.119 176.870 0.093 0.000 1.088 146 L CA 0.107 54.996 54.840 0.081 0.000 0.849 146 L CB -0.687 41.449 42.059 0.128 0.000 1.012 146 L HN 0.272 nan 8.230 nan 0.000 0.468 147 N N 1.633 120.369 118.700 0.059 0.000 2.100 147 N HA -0.369 4.371 4.740 -0.000 0.000 0.199 147 N C 1.793 177.347 175.510 0.075 0.000 1.017 147 N CA 2.757 55.841 53.050 0.057 0.000 0.890 147 N CB -0.278 38.229 38.487 0.033 0.000 1.080 147 N HN 0.482 nan 8.380 nan 0.000 0.525 148 Q N -0.711 119.128 119.800 0.064 0.000 2.016 148 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 148 Q C -0.010 176.079 176.000 0.148 0.000 0.978 148 Q CA 0.799 56.648 55.803 0.077 0.000 0.833 148 Q CB -0.330 28.433 28.738 0.041 0.000 0.895 148 Q HN 0.553 nan 8.270 nan 0.000 0.427 149 H N 2.170 121.282 119.070 0.069 0.000 1.621 149 H HA -0.114 4.442 4.556 -0.000 0.000 0.310 149 H C -2.214 173.182 175.328 0.113 0.000 0.751 149 H CA 0.652 56.766 56.048 0.110 0.000 1.047 149 H CB -0.426 29.428 29.762 0.154 0.000 1.452 149 H HN 0.376 nan 8.280 nan 0.000 0.236 150 P HA -0.022 nan 4.420 nan 0.000 0.277 150 P C 1.191 178.618 177.300 0.211 0.000 1.240 150 P CA -0.609 62.604 63.100 0.189 0.000 0.798 150 P CB 1.186 32.981 31.700 0.159 0.000 0.979 151 L N 1.582 122.803 121.223 -0.004 0.000 2.027 151 L HA -0.007 4.333 4.340 -0.000 0.000 0.206 151 L C 1.178 178.088 176.870 0.066 0.000 1.074 151 L CA 1.567 56.282 54.840 -0.210 0.000 0.745 151 L CB -1.035 40.751 42.059 -0.455 0.000 0.898 151 L HN 0.508 nan 8.230 nan 0.000 0.433 152 E N -0.788 119.444 120.200 0.052 0.000 2.415 152 E HA -0.004 4.345 4.350 -0.000 0.000 0.260 152 E C 0.255 176.907 176.600 0.087 0.000 1.016 152 E CA 0.522 56.902 56.400 -0.033 0.000 0.924 152 E CB 0.002 29.562 29.700 -0.233 0.000 0.961 152 E HN 0.286 nan 8.360 nan 0.000 0.459 153 F N 2.068 122.254 119.950 0.394 0.000 2.540 153 F HA -0.370 4.157 4.527 -0.000 0.000 0.731 153 F C 1.410 177.403 175.800 0.322 0.000 0.485 153 F CA 0.747 58.992 58.000 0.409 0.000 0.739 153 F CB -1.783 37.401 39.000 0.308 0.000 1.605 153 F HN 0.771 nan 8.300 nan 0.000 0.273 154 G N 0.944 109.981 108.800 0.395 0.000 2.332 154 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.277 154 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.277 154 G C -0.060 174.960 174.900 0.201 0.000 0.884 154 G CA 0.785 46.066 45.100 0.301 0.000 1.251 154 G HN 1.189 nan 8.290 nan 0.000 0.462 155 L N -1.741 119.479 121.223 -0.005 0.000 5.178 155 L HA 0.376 4.716 4.340 -0.000 0.000 0.522 155 L C 1.221 177.859 176.870 -0.388 0.000 0.836 155 L CA 1.446 56.257 54.840 -0.049 0.000 2.082 155 L CB -0.645 41.385 42.059 -0.048 0.000 1.748 155 L HN 0.638 nan 8.230 nan 0.000 0.590 156 G N -0.911 107.366 108.800 -0.873 0.000 3.039 156 G HA2 0.443 4.403 3.960 -0.000 0.000 0.159 156 G HA3 0.443 4.403 3.960 -0.000 0.000 0.159 156 G C -0.712 173.864 174.900 -0.540 0.000 1.284 156 G CA -0.408 43.874 45.100 -1.363 0.000 0.996 156 G HN 0.042 nan 8.290 nan 0.000 0.592 157 E N 0.402 120.360 120.200 -0.403 0.000 2.415 157 E HA 0.102 4.452 4.350 -0.000 0.000 0.262 157 E C 0.304 176.826 176.600 -0.131 0.000 1.038 157 E CA 0.443 56.724 56.400 -0.200 0.000 0.921 157 E CB 1.015 30.636 29.700 -0.131 0.000 0.950 157 E HN 0.617 nan 8.360 nan 0.000 0.438 158 Q N -1.425 118.320 119.800 -0.092 0.000 3.367 158 Q HA -0.198 4.142 4.340 -0.000 0.000 0.180 158 Q C 0.413 176.355 176.000 -0.096 0.000 1.072 158 Q CA 1.471 57.244 55.803 -0.051 0.000 1.061 158 Q CB -1.523 27.226 28.738 0.018 0.000 0.903 158 Q HN 0.716 nan 8.270 nan 0.000 1.058 159 S N 0.219 115.817 115.700 -0.170 0.000 2.655 159 S HA 0.356 4.826 4.470 -0.000 0.000 0.265 159 S C -1.983 172.395 174.600 -0.370 0.000 1.240 159 S CA -0.752 57.242 58.200 -0.344 0.000 0.986 159 S CB 1.061 64.097 63.200 -0.273 0.000 0.985 159 S HN -0.147 nan 8.310 nan 0.000 0.562 160 P HA -0.006 nan 4.420 nan 0.000 0.221 160 P C 1.225 178.249 177.300 -0.460 0.000 1.145 160 P CA 0.909 63.710 63.100 -0.499 0.000 0.795 160 P CB -0.104 31.166 31.700 -0.716 0.000 0.775 161 L N -1.735 119.225 121.223 -0.439 0.000 2.201 161 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 161 L C 2.441 179.221 176.870 -0.150 0.000 1.105 161 L CA 1.480 56.159 54.840 -0.268 0.000 0.775 161 L CB -1.290 40.668 42.059 -0.169 0.000 0.913 161 L HN 0.098 nan 8.230 nan 0.000 0.440 162 G N -0.100 108.601 108.800 -0.166 0.000 2.484 162 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 162 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 162 G C 1.674 176.547 174.900 -0.044 0.000 1.130 162 G CA 0.216 45.262 45.100 -0.091 0.000 0.784 162 G HN 0.229 nan 8.290 nan 0.000 0.543 163 K N 0.115 120.455 120.400 -0.101 0.000 2.323 163 K HA 0.271 4.591 4.320 -0.000 0.000 0.197 163 K C 2.149 178.691 176.600 -0.097 0.000 1.043 163 K CA -0.020 56.212 56.287 -0.092 0.000 0.997 163 K CB -0.007 32.426 32.500 -0.111 0.000 0.807 163 K HN 0.325 nan 8.250 nan 0.000 0.497 164 L N -0.092 121.067 121.223 -0.107 0.000 2.418 164 L HA -0.015 4.325 4.340 -0.000 0.000 0.218 164 L C 2.269 179.107 176.870 -0.054 0.000 1.125 164 L CA 0.623 55.403 54.840 -0.101 0.000 0.835 164 L CB -0.324 41.657 42.059 -0.129 0.000 0.953 164 L HN 0.049 nan 8.230 nan 0.000 0.454 165 Y N 1.641 121.869 120.300 -0.121 0.000 2.269 165 Y HA -0.126 4.424 4.550 -0.000 0.000 0.294 165 Y C 2.414 178.265 175.900 -0.082 0.000 1.120 165 Y CA 1.331 59.376 58.100 -0.092 0.000 1.159 165 Y CB 0.026 38.441 38.460 -0.075 0.000 1.024 165 Y HN 0.105 nan 8.280 nan 0.000 0.532 166 I N -0.308 120.201 120.570 -0.101 0.000 2.163 166 I HA 0.003 4.173 4.170 -0.000 0.000 0.240 166 I C 1.441 177.435 176.117 -0.206 0.000 1.081 166 I CA 1.148 62.352 61.300 -0.161 0.000 1.353 166 I CB -1.324 36.647 38.000 -0.049 0.000 1.054 166 I HN 0.099 nan 8.210 nan 0.000 0.407 167 R N 2.422 122.815 120.500 -0.178 0.000 2.368 167 R HA 0.332 4.672 4.340 -0.000 0.000 0.302 167 R C 0.016 176.209 176.300 -0.179 0.000 1.002 167 R CA -0.571 55.421 56.100 -0.179 0.000 0.929 167 R CB -0.230 29.944 30.300 -0.211 0.000 1.073 167 R HN 0.513 nan 8.270 nan 0.000 0.464 168 E N 1.587 121.693 120.200 -0.157 0.000 3.250 168 E HA -0.033 4.317 4.350 -0.000 0.000 0.244 168 E C -0.791 175.730 176.600 -0.131 0.000 0.931 168 E CA 0.888 57.195 56.400 -0.156 0.000 0.954 168 E CB 0.093 29.757 29.700 -0.061 0.000 0.894 168 E HN 0.650 nan 8.360 nan 0.000 0.560 169 S N 2.719 118.277 115.700 -0.237 0.000 2.569 169 S HA 0.544 5.014 4.470 -0.000 0.000 0.280 169 S C -1.571 172.838 174.600 -0.318 0.000 1.111 169 S CA -0.655 57.458 58.200 -0.144 0.000 0.887 169 S CB 0.849 63.980 63.200 -0.115 0.000 1.095 169 S HN 0.395 nan 8.310 nan 0.000 0.476 170 Y N 0.053 120.301 120.300 -0.087 0.000 2.570 170 Y HA 0.643 5.193 4.550 -0.000 0.000 0.345 170 Y C -0.184 175.570 175.900 -0.244 0.000 1.014 170 Y CA -0.937 57.081 58.100 -0.137 0.000 1.063 170 Y CB 1.167 39.558 38.460 -0.114 0.000 1.272 170 Y HN 0.341 nan 8.280 nan 0.000 0.477 171 V N 3.245 122.961 119.914 -0.329 0.000 2.547 171 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 171 V C -1.087 174.714 176.094 -0.490 0.000 1.040 171 V CA -0.749 61.251 62.300 -0.500 0.000 0.913 171 V CB 1.731 33.017 31.823 -0.895 0.000 0.992 171 V HN 0.511 nan 8.190 nan 0.000 0.449 172 L N 6.117 127.166 121.223 -0.290 0.000 2.372 172 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 172 L C -0.928 175.863 176.870 -0.131 0.000 0.989 172 L CA 0.010 54.724 54.840 -0.210 0.000 0.841 172 L CB 1.300 43.256 42.059 -0.172 0.000 1.225 172 L HN 0.546 nan 8.230 nan 0.000 0.414 173 L N 6.180 127.341 121.223 -0.104 0.000 2.270 173 L HA 0.366 4.706 4.340 -0.000 0.000 0.286 173 L C -0.583 176.248 176.870 -0.065 0.000 1.059 173 L CA -0.596 54.214 54.840 -0.050 0.000 0.839 173 L CB 1.249 43.254 42.059 -0.090 0.000 1.221 173 L HN 0.501 nan 8.230 nan 0.000 0.431 174 L N 4.289 125.477 121.223 -0.058 0.000 2.314 174 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 174 L C 0.905 177.745 176.870 -0.050 0.000 1.068 174 L CA 0.319 55.119 54.840 -0.067 0.000 0.894 174 L CB 0.087 42.091 42.059 -0.092 0.000 1.275 174 L HN 0.787 nan 8.230 nan 0.000 0.432 175 G N 3.032 111.804 108.800 -0.046 0.000 2.179 175 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.260 175 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.260 175 G C 0.350 175.233 174.900 -0.029 0.000 0.977 175 G CA 0.275 45.355 45.100 -0.035 0.000 0.641 175 G HN 1.150 nan 8.290 nan 0.000 0.533 176 A N -0.740 122.059 122.820 -0.035 0.000 2.299 176 A HA 0.763 5.083 4.320 -0.000 0.000 0.332 176 A C -0.100 177.435 177.584 -0.081 0.000 1.131 176 A CA 0.085 52.103 52.037 -0.031 0.000 0.844 176 A CB 1.335 20.336 19.000 0.002 0.000 1.251 176 A HN 0.202 nan 8.150 nan 0.000 0.486 177 D N -1.032 119.325 120.400 -0.071 0.000 2.569 177 D HA 0.452 5.092 4.640 -0.000 0.000 0.266 177 D C 0.731 176.971 176.300 -0.100 0.000 1.164 177 D CA -0.505 53.419 54.000 -0.126 0.000 1.071 177 D CB 0.872 41.663 40.800 -0.015 0.000 1.183 177 D HN 0.343 nan 8.370 nan 0.000 0.613 178 F N 0.276 120.271 119.950 0.075 0.000 2.269 178 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 178 F C 2.155 178.031 175.800 0.126 0.000 1.082 178 F CA 0.927 58.986 58.000 0.097 0.000 1.360 178 F CB -0.004 39.077 39.000 0.135 0.000 1.041 178 F HN 0.371 nan 8.300 nan 0.000 0.512 179 D N -0.824 119.747 120.400 0.285 0.000 2.389 179 D HA -0.137 4.503 4.640 -0.000 0.000 0.221 179 D C 1.334 177.734 176.300 0.166 0.000 0.974 179 D CA 1.140 55.275 54.000 0.225 0.000 0.923 179 D CB -0.419 40.455 40.800 0.122 0.000 0.892 179 D HN 0.227 nan 8.370 nan 0.000 0.518 180 S N -0.765 114.979 115.700 0.072 0.000 2.539 180 S HA 0.069 4.539 4.470 -0.000 0.000 0.221 180 S C 0.664 175.046 174.600 -0.363 0.000 0.987 180 S CA -0.491 57.662 58.200 -0.077 0.000 0.929 180 S CB 0.579 63.715 63.200 -0.107 0.000 0.832 180 S HN 0.075 nan 8.310 nan 0.000 0.492 181 S N 3.039 118.579 115.700 -0.267 0.000 3.829 181 S HA 0.053 4.522 4.470 -0.000 0.000 0.250 181 S C 1.247 175.604 174.600 -0.405 0.000 1.263 181 S CA -0.072 57.822 58.200 -0.510 0.000 0.955 181 S CB -0.375 62.474 63.200 -0.584 0.000 1.611 181 S HN 0.430 nan 8.310 nan 0.000 0.483 182 T N 1.451 115.876 114.554 -0.215 0.000 2.751 182 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 182 T C 2.286 177.020 174.700 0.057 0.000 1.045 182 T CA 1.798 63.976 62.100 0.130 0.000 1.142 182 T CB -0.737 68.351 68.868 0.367 0.000 0.851 182 T HN 0.998 nan 8.240 nan 0.000 0.474 183 C N 0.630 119.880 119.300 -0.083 0.000 2.411 183 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 183 C C 2.288 177.208 174.990 -0.117 0.000 1.288 183 C CA 0.101 59.060 59.018 -0.097 0.000 1.764 183 C CB -2.124 25.533 27.740 -0.137 0.000 1.974 183 C HN 0.550 nan 8.230 nan 0.000 0.498 184 F N 0.543 120.268 119.950 -0.374 0.000 2.161 184 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 184 F C 3.030 178.614 175.800 -0.361 0.000 1.089 184 F CA 1.592 59.228 58.000 -0.607 0.000 1.282 184 F CB -0.631 37.506 39.000 -1.438 0.000 1.010 184 F HN 0.351 nan 8.300 nan 0.000 0.485 185 H N -0.010 119.037 119.070 -0.039 0.000 2.394 185 H HA -0.224 4.332 4.556 -0.000 0.000 0.297 185 H C 2.214 177.630 175.328 0.146 0.000 1.113 185 H CA 1.724 57.789 56.048 0.027 0.000 1.277 185 H CB -0.708 28.898 29.762 -0.260 0.000 1.370 185 H HN 0.259 nan 8.280 nan 0.000 0.506 186 L N 1.018 122.377 121.223 0.227 0.000 2.043 186 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 186 L C 2.563 179.554 176.870 0.201 0.000 1.075 186 L CA 1.934 56.876 54.840 0.171 0.000 0.752 186 L CB -0.859 41.197 42.059 -0.005 0.000 0.891 186 L HN 0.193 nan 8.230 nan 0.000 0.432 187 A N -0.872 122.044 122.820 0.159 0.000 1.978 187 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 187 A C 2.101 179.773 177.584 0.145 0.000 1.170 187 A CA 1.771 53.903 52.037 0.157 0.000 0.636 187 A CB -0.709 18.434 19.000 0.240 0.000 0.810 187 A HN 0.649 nan 8.150 nan 0.000 0.448 188 E N -1.667 118.599 120.200 0.110 0.000 2.401 188 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 188 E C 0.446 176.959 176.600 -0.145 0.000 1.023 188 E CA 0.898 57.237 56.400 -0.102 0.000 0.859 188 E CB -0.208 29.450 29.700 -0.070 0.000 0.780 188 E HN 0.888 nan 8.360 nan 0.000 0.523 189 Y N -0.689 119.590 120.300 -0.036 0.000 2.485 189 Y HA 0.223 4.773 4.550 -0.000 0.000 0.260 189 Y C 1.051 176.882 175.900 -0.115 0.000 1.173 189 Y CA 0.002 58.040 58.100 -0.105 0.000 1.252 189 Y CB 0.568 38.952 38.460 -0.126 0.000 1.123 189 Y HN -0.146 nan 8.280 nan 0.000 0.524 190 R N 0.718 121.248 120.500 0.052 0.000 2.596 190 R HA 0.334 4.674 4.340 -0.000 0.000 0.369 190 R C -0.287 176.019 176.300 0.010 0.000 1.042 190 R CA -0.045 56.060 56.100 0.009 0.000 1.120 190 R CB 0.405 30.698 30.300 -0.013 0.000 1.353 190 R HN 0.246 nan 8.270 nan 0.000 0.564 191 I N -4.330 116.239 120.570 -0.001 0.000 2.846 191 I HA 0.549 4.719 4.170 -0.000 0.000 0.307 191 I C -2.137 173.978 176.117 -0.003 0.000 1.053 191 I CA -2.807 58.502 61.300 0.015 0.000 1.050 191 I CB 1.994 40.020 38.000 0.043 0.000 1.239 191 I HN -0.259 nan 8.210 nan 0.000 0.439 192 P HA -0.159 nan 4.420 nan 0.000 0.215 192 P C -0.174 177.147 177.300 0.035 0.000 1.153 192 P CA 1.218 64.332 63.100 0.023 0.000 0.853 192 P CB -0.134 31.588 31.700 0.038 0.000 0.788 193 Y N 1.154 121.418 120.300 -0.059 0.000 2.425 193 Y HA 0.233 4.783 4.550 -0.000 0.000 0.331 193 Y C -0.014 175.828 175.900 -0.097 0.000 1.157 193 Y CA 0.056 58.114 58.100 -0.070 0.000 1.372 193 Y CB 0.241 38.658 38.460 -0.072 0.000 1.253 193 Y HN -0.019 nan 8.280 nan 0.000 0.536 194 Q N 5.990 125.223 119.800 -0.946 0.000 2.536 194 Q HA 0.129 4.469 4.340 -0.000 0.000 0.231 194 Q C -1.519 174.082 176.000 -0.665 0.000 0.811 194 Q CA -0.626 54.713 55.803 -0.772 0.000 0.966 194 Q CB 1.482 29.996 28.738 -0.373 0.000 1.512 194 Q HN 0.687 nan 8.270 nan 0.000 0.456 195 K N 4.436 124.427 120.400 -0.682 0.000 2.264 195 K HA 0.423 4.743 4.320 -0.000 0.000 0.277 195 K C -0.723 175.737 176.600 -0.233 0.000 1.067 195 K CA -0.319 55.768 56.287 -0.333 0.000 0.900 195 K CB 0.585 32.974 32.500 -0.185 0.000 1.124 195 K HN 0.547 nan 8.250 nan 0.000 0.469 196 I N 7.895 128.374 120.570 -0.152 0.000 2.301 196 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 196 I C 0.444 176.504 176.117 -0.095 0.000 1.046 196 I CA -0.687 60.556 61.300 -0.095 0.000 1.282 196 I CB 0.491 38.475 38.000 -0.027 0.000 1.409 196 I HN 0.546 nan 8.210 nan 0.000 0.484 197 I N 4.050 124.544 120.570 -0.127 0.000 2.793 197 I HA 0.512 4.682 4.170 -0.000 0.000 0.313 197 I C -0.360 175.658 176.117 -0.165 0.000 0.998 197 I CA -0.860 60.361 61.300 -0.131 0.000 1.140 197 I CB 1.405 39.319 38.000 -0.143 0.000 1.327 197 I HN 0.389 nan 8.210 nan 0.000 0.491 198 N N 3.660 122.267 118.700 -0.156 0.000 2.425 198 N HA 0.454 5.194 4.740 -0.000 0.000 0.268 198 N C -0.937 174.424 175.510 -0.249 0.000 0.991 198 N CA -0.536 52.400 53.050 -0.190 0.000 0.931 198 N CB 1.936 40.359 38.487 -0.107 0.000 1.130 198 N HN 0.540 nan 8.380 nan 0.000 0.493 199 R N 0.174 120.395 120.500 -0.465 0.000 2.873 199 R HA 0.761 5.101 4.340 -0.000 0.000 0.264 199 R C 0.008 176.064 176.300 -0.406 0.000 1.026 199 R CA -0.981 54.810 56.100 -0.515 0.000 1.002 199 R CB 1.875 31.684 30.300 -0.817 0.000 1.174 199 R HN 0.543 nan 8.270 nan 0.000 0.488 200 G N -0.407 108.307 108.800 -0.143 0.000 2.659 200 G HA2 0.729 4.689 3.960 -0.000 0.000 0.296 200 G HA3 0.729 4.689 3.960 -0.000 0.000 0.296 200 G C -1.790 172.772 174.900 -0.564 0.000 1.369 200 G CA -0.427 44.575 45.100 -0.163 0.000 0.937 200 G HN 0.662 nan 8.290 nan 0.000 0.485 201 A N 1.382 123.524 122.820 -1.130 0.000 2.605 201 A HA 0.889 5.209 4.320 -0.000 0.000 0.294 201 A C -3.284 173.709 177.584 -0.985 0.000 1.062 201 A CA -1.210 50.201 52.037 -1.044 0.000 0.682 201 A CB 1.818 20.544 19.000 -0.456 0.000 1.278 201 A HN 0.450 nan 8.150 nan 0.000 0.410 202 P HA 0.606 nan 4.420 nan 0.000 0.276 202 P C -0.838 176.381 177.300 -0.134 0.000 1.235 202 P CA 0.354 63.362 63.100 -0.155 0.000 0.772 202 P CB 0.414 32.155 31.700 0.068 0.000 0.871 203 I N 2.386 122.896 120.570 -0.101 0.000 3.191 203 I HA 0.452 4.622 4.170 -0.000 0.000 0.313 203 I C -0.425 175.669 176.117 -0.039 0.000 1.193 203 I CA -1.080 60.169 61.300 -0.086 0.000 0.968 203 I CB 2.177 40.080 38.000 -0.161 0.000 1.262 203 I HN 0.050 nan 8.210 nan 0.000 0.456 204 I N 3.366 123.913 120.570 -0.039 0.000 2.382 204 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 204 I C -1.052 175.048 176.117 -0.029 0.000 1.002 204 I CA -0.751 60.535 61.300 -0.023 0.000 1.135 204 I CB 1.691 39.676 38.000 -0.024 0.000 1.288 204 I HN 0.073 nan 8.210 nan 0.000 0.448 205 V N 4.494 124.397 119.914 -0.018 0.000 2.531 205 V HA 0.541 4.661 4.120 -0.000 0.000 0.301 205 V C 0.688 176.778 176.094 -0.007 0.000 1.034 205 V CA -0.030 62.259 62.300 -0.018 0.000 0.865 205 V CB 1.161 32.972 31.823 -0.020 0.000 0.995 205 V HN 0.941 nan 8.190 nan 0.000 0.424 206 E N 2.437 122.633 120.200 -0.007 0.000 3.286 206 E HA -0.155 4.195 4.350 -0.000 0.000 0.292 206 E C 1.647 178.247 176.600 -0.000 0.000 0.928 206 E CA 1.498 57.897 56.400 -0.003 0.000 0.982 206 E CB -1.789 27.912 29.700 0.001 0.000 1.500 206 E HN 2.807 nan 8.360 nan 0.000 0.441 207 G N -3.791 105.007 108.800 -0.002 0.000 2.137 207 G HA2 0.387 4.347 3.960 -0.000 0.000 0.237 207 G HA3 0.387 4.347 3.960 -0.000 0.000 0.237 207 G C 0.390 175.294 174.900 0.007 0.000 1.002 207 G CA 1.609 46.709 45.100 0.001 0.000 0.702 207 G HN 2.216 nan 8.290 nan 0.000 0.515 208 K N -0.219 120.186 120.400 0.009 0.000 2.468 208 K HA 0.869 5.189 4.320 -0.000 0.000 0.252 208 K C 0.166 176.779 176.600 0.022 0.000 0.932 208 K CA -0.010 56.287 56.287 0.017 0.000 0.794 208 K CB 1.147 33.657 32.500 0.018 0.000 1.241 208 K HN 0.862 nan 8.250 nan 0.000 0.428 209 R N 1.149 121.670 120.500 0.034 0.000 2.522 209 R HA 0.391 4.731 4.340 -0.000 0.000 0.284 209 R C -1.090 175.245 176.300 0.058 0.000 1.032 209 R CA 0.167 56.295 56.100 0.047 0.000 1.049 209 R CB 0.172 30.512 30.300 0.066 0.000 0.956 209 R HN 0.375 nan 8.270 nan 0.000 0.422 210 V N 6.356 126.305 119.914 0.058 0.000 2.555 210 V HA 0.086 4.206 4.120 -0.000 0.000 0.283 210 V C -0.532 175.618 176.094 0.094 0.000 1.020 210 V CA -0.973 61.373 62.300 0.076 0.000 0.883 210 V CB 1.261 33.105 31.823 0.036 0.000 1.030 210 V HN 0.792 nan 8.190 nan 0.000 0.448 211 W N 6.264 127.566 121.300 0.003 0.000 2.505 211 W HA 0.246 4.906 4.660 -0.000 0.000 0.332 211 W C -0.181 176.341 176.519 0.005 0.000 1.434 211 W CA 0.277 57.625 57.345 0.004 0.000 1.320 211 W CB 0.551 30.013 29.460 0.003 0.000 1.363 211 W HN 0.577 nan 8.180 nan 0.000 0.565 212 K N 4.985 125.163 120.400 -0.370 0.000 2.203 212 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 212 K C -0.786 175.704 176.600 -0.185 0.000 0.944 212 K CA -0.497 55.680 56.287 -0.183 0.000 0.829 212 K CB 1.567 33.970 32.500 -0.162 0.000 1.125 212 K HN 0.429 nan 8.250 nan 0.000 0.430 213 E N 2.707 122.921 120.200 0.023 0.000 2.183 213 E HA 0.265 4.615 4.350 -0.000 0.000 0.271 213 E C -1.413 175.264 176.600 0.127 0.000 0.919 213 E CA -0.761 55.685 56.400 0.077 0.000 0.781 213 E CB 1.399 31.152 29.700 0.088 0.000 1.140 213 E HN 0.491 nan 8.360 nan 0.000 0.402 214 Y N -0.692 119.536 120.300 -0.121 0.000 2.615 214 Y HA 0.578 5.128 4.550 -0.000 0.000 0.341 214 Y C -0.732 175.089 175.900 -0.132 0.000 1.089 214 Y CA -1.454 56.565 58.100 -0.135 0.000 1.049 214 Y CB 1.154 39.522 38.460 -0.154 0.000 1.296 214 Y HN 0.109 nan 8.280 nan 0.000 0.470 215 K N 1.183 121.461 120.400 -0.204 0.000 2.110 215 K HA 0.518 4.838 4.320 -0.000 0.000 0.263 215 K C -1.098 175.322 176.600 -0.300 0.000 0.975 215 K CA -0.733 55.384 56.287 -0.284 0.000 0.895 215 K CB 1.701 34.062 32.500 -0.232 0.000 1.060 215 K HN 0.724 nan 8.250 nan 0.000 0.448 216 E N 1.602 121.689 120.200 -0.188 0.000 2.390 216 E HA 0.281 4.631 4.350 -0.000 0.000 0.280 216 E C -1.576 174.964 176.600 -0.099 0.000 0.992 216 E CA -0.582 55.803 56.400 -0.025 0.000 0.790 216 E CB 1.044 30.705 29.700 -0.064 0.000 1.248 216 E HN 0.379 nan 8.360 nan 0.000 0.447 217 L N 1.966 123.074 121.223 -0.192 0.000 2.417 217 L HA 0.333 4.673 4.340 -0.000 0.000 0.268 217 L C 0.517 176.930 176.870 -0.761 0.000 1.158 217 L CA -0.120 54.448 54.840 -0.453 0.000 0.819 217 L CB 0.802 42.544 42.059 -0.530 0.000 1.112 217 L HN 0.626 nan 8.230 nan 0.000 0.458 218 E N 3.244 123.172 120.200 -0.453 0.000 1.936 218 E HA 0.215 4.565 4.350 -0.000 0.000 0.267 218 E C -0.621 175.864 176.600 -0.192 0.000 1.076 218 E CA -0.497 55.707 56.400 -0.327 0.000 0.870 218 E CB 0.196 29.810 29.700 -0.144 0.000 1.093 218 E HN 0.278 nan 8.360 nan 0.000 0.411 219 F N 1.974 121.928 119.950 0.007 0.000 2.626 219 F HA 0.013 4.540 4.527 -0.000 0.000 0.354 219 F C 1.542 177.368 175.800 0.043 0.000 1.168 219 F CA 0.008 58.043 58.000 0.058 0.000 1.368 219 F CB 0.536 39.637 39.000 0.168 0.000 1.092 219 F HN 0.339 nan 8.300 nan 0.000 0.612 220 R N 1.405 122.055 120.500 0.249 0.000 2.997 220 R HA 0.022 4.362 4.340 -0.000 0.000 0.358 220 R C 1.223 177.433 176.300 -0.150 0.000 1.191 220 R CA -0.100 56.059 56.100 0.097 0.000 1.113 220 R CB 0.216 30.607 30.300 0.150 0.000 1.433 220 R HN 0.669 nan 8.270 nan 0.000 0.584 221 E N 1.783 121.714 120.200 -0.447 0.000 2.331 221 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 221 E C 0.989 177.155 176.600 -0.722 0.000 1.008 221 E CA 1.314 56.895 56.400 -1.366 0.000 0.843 221 E CB 0.208 29.387 29.700 -0.867 0.000 0.761 221 E HN 0.498 nan 8.360 nan 0.000 0.507 222 E N 1.685 121.724 120.200 -0.268 0.000 2.265 222 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 222 E C 2.090 178.663 176.600 -0.046 0.000 0.996 222 E CA 0.848 57.186 56.400 -0.103 0.000 0.832 222 E CB -0.454 29.232 29.700 -0.022 0.000 0.756 222 E HN 0.432 nan 8.360 nan 0.000 0.491 223 L N -0.521 120.689 121.223 -0.022 0.000 2.416 223 L HA 0.054 4.394 4.340 -0.000 0.000 0.216 223 L C 2.149 179.018 176.870 -0.002 0.000 1.098 223 L CA -0.042 54.813 54.840 0.026 0.000 0.840 223 L CB -0.355 41.790 42.059 0.142 0.000 0.981 223 L HN -0.099 nan 8.230 nan 0.000 0.462 224 F N 1.105 120.982 119.950 -0.123 0.000 2.141 224 F HA -0.337 4.190 4.527 -0.000 0.000 0.300 224 F C 2.739 178.474 175.800 -0.109 0.000 1.079 224 F CA 1.684 59.617 58.000 -0.113 0.000 1.264 224 F CB -1.032 38.038 39.000 0.116 0.000 1.011 224 F HN 0.199 nan 8.300 nan 0.000 0.487 225 Q N 0.368 120.262 119.800 0.156 0.000 2.124 225 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 225 Q C 2.132 178.102 176.000 -0.049 0.000 0.977 225 Q CA 1.802 57.681 55.803 0.127 0.000 0.850 225 Q CB -0.391 28.417 28.738 0.117 0.000 0.901 225 Q HN 0.539 nan 8.270 nan 0.000 0.429 226 E N -1.288 118.812 120.200 -0.166 0.000 2.076 226 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 226 E C 1.806 178.058 176.600 -0.580 0.000 0.979 226 E CA 1.026 57.270 56.400 -0.261 0.000 0.807 226 E CB 0.214 29.798 29.700 -0.193 0.000 0.761 226 E HN 0.260 nan 8.360 nan 0.000 0.454 227 V N 0.570 119.919 119.914 -0.941 0.000 2.332 227 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 227 V C 2.392 177.953 176.094 -0.888 0.000 1.055 227 V CA 1.980 63.507 62.300 -1.287 0.000 1.038 227 V CB -0.960 29.902 31.823 -1.601 0.000 0.651 227 V HN 0.439 nan 8.190 nan 0.000 0.450 228 G N -1.430 106.836 108.800 -0.889 0.000 2.408 228 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 228 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 228 G C 1.519 175.688 174.900 -1.219 0.000 1.150 228 G CA 0.601 44.757 45.100 -1.573 0.000 0.776 228 G HN 0.535 nan 8.290 nan 0.000 0.542 229 Q N -0.170 119.277 119.800 -0.589 0.000 2.230 229 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 229 Q C 2.851 178.751 176.000 -0.165 0.000 0.963 229 Q CA 0.868 56.541 55.803 -0.217 0.000 0.866 229 Q CB -0.073 28.636 28.738 -0.049 0.000 0.931 229 Q HN 0.501 nan 8.270 nan 0.000 0.452 230 A N -0.086 122.628 122.820 -0.177 0.000 1.975 230 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 230 A C 1.691 179.155 177.584 -0.201 0.000 1.170 230 A CA 0.416 52.470 52.037 0.028 0.000 0.656 230 A CB -0.478 18.718 19.000 0.326 0.000 0.821 230 A HN 0.433 nan 8.150 nan 0.000 0.449 231 F N 1.121 120.598 119.950 -0.788 0.000 2.216 231 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 231 F C 1.952 177.381 175.800 -0.618 0.000 1.085 231 F CA 1.833 59.034 58.000 -1.332 0.000 1.326 231 F CB -0.125 38.197 39.000 -1.132 0.000 1.027 231 F HN 0.342 nan 8.300 nan 0.000 0.497 232 E N -0.384 119.599 120.200 -0.363 0.000 2.418 232 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 232 E C 2.265 178.755 176.600 -0.184 0.000 1.026 232 E CA 0.475 56.741 56.400 -0.223 0.000 0.862 232 E CB -0.144 29.536 29.700 -0.032 0.000 0.799 232 E HN 0.482 nan 8.360 nan 0.000 0.518 233 A N 1.226 123.944 122.820 -0.170 0.000 1.877 233 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 233 A C 1.618 179.118 177.584 -0.139 0.000 1.186 233 A CA 1.400 53.377 52.037 -0.100 0.000 0.620 233 A CB -0.011 18.971 19.000 -0.031 0.000 0.822 233 A HN 0.160 nan 8.150 nan 0.000 0.443 234 E N -1.906 118.162 120.200 -0.220 0.000 2.715 234 E HA 0.139 4.489 4.350 -0.000 0.000 0.224 234 E C -0.711 175.539 176.600 -0.585 0.000 0.962 234 E CA -0.257 55.954 56.400 -0.315 0.000 1.145 234 E CB 0.411 29.951 29.700 -0.266 0.000 1.083 234 E HN 0.619 nan 8.360 nan 0.000 0.506 235 H N 0.974 119.726 119.070 -0.529 0.000 2.472 235 H HA 0.271 4.827 4.556 -0.000 0.000 0.338 235 H C 0.008 175.080 175.328 -0.428 0.000 1.133 235 H CA -0.767 54.899 56.048 -0.636 0.000 1.216 235 H CB 1.163 30.064 29.762 -1.435 0.000 1.497 235 H HN -0.024 nan 8.280 nan 0.000 0.500 236 N N 2.488 121.087 118.700 -0.169 0.000 2.454 236 N HA 0.039 4.779 4.740 -0.000 0.000 0.260 236 N C -0.118 175.413 175.510 0.035 0.000 1.218 236 N CA 0.574 53.596 53.050 -0.047 0.000 0.904 236 N CB 0.899 39.394 38.487 0.013 0.000 1.065 236 N HN 0.572 nan 8.380 nan 0.000 0.462 237 M N 1.591 121.232 119.600 0.069 0.000 2.294 237 M HA 0.189 4.669 4.480 -0.000 0.000 0.280 237 M C -1.610 174.771 176.300 0.135 0.000 1.085 237 M CA -0.675 54.730 55.300 0.174 0.000 0.969 237 M CB 1.626 34.329 32.600 0.172 0.000 1.770 237 M HN 0.215 nan 8.290 nan 0.000 0.485 238 K N 3.416 123.906 120.400 0.149 0.000 2.234 238 K HA 0.617 4.937 4.320 -0.000 0.000 0.282 238 K C -1.067 175.578 176.600 0.076 0.000 1.039 238 K CA -0.583 55.754 56.287 0.083 0.000 0.928 238 K CB 1.769 34.300 32.500 0.052 0.000 1.039 238 K HN 0.459 nan 8.250 nan 0.000 0.470 239 V N 1.347 121.289 119.914 0.047 0.000 2.715 239 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 239 V C 0.225 176.326 176.094 0.011 0.000 1.054 239 V CA -0.615 61.705 62.300 0.033 0.000 0.928 239 V CB 1.888 33.731 31.823 0.034 0.000 1.007 239 V HN 1.024 nan 8.190 nan 0.000 0.437 240 G N 2.415 111.215 108.800 -0.000 0.000 2.361 240 G HA2 0.327 4.287 3.960 -0.000 0.000 0.299 240 G HA3 0.327 4.287 3.960 -0.000 0.000 0.299 240 G C -1.726 173.163 174.900 -0.018 0.000 1.544 240 G CA -0.964 44.130 45.100 -0.010 0.000 0.860 240 G HN 0.521 nan 8.290 nan 0.000 0.610 241 K N 0.077 120.466 120.400 -0.018 0.000 2.205 241 K HA 0.533 4.853 4.320 -0.000 0.000 0.279 241 K C -0.489 176.092 176.600 -0.031 0.000 1.027 241 K CA -0.574 55.699 56.287 -0.022 0.000 0.932 241 K CB 2.241 34.732 32.500 -0.016 0.000 1.032 241 K HN 0.180 nan 8.250 nan 0.000 0.466 242 V N 3.738 123.629 119.914 -0.038 0.000 2.257 242 V HA 0.286 4.406 4.120 -0.000 0.000 0.269 242 V C 0.747 176.814 176.094 -0.045 0.000 1.040 242 V CA 0.320 62.591 62.300 -0.049 0.000 0.813 242 V CB 0.023 31.808 31.823 -0.064 0.000 1.065 242 V HN 1.188 nan 8.190 nan 0.000 0.457 243 G N 5.058 113.836 108.800 -0.037 0.000 2.552 243 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.267 243 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.267 243 G C 0.872 175.763 174.900 -0.016 0.000 1.174 243 G CA 0.572 45.655 45.100 -0.028 0.000 0.955 243 G HN 1.374 nan 8.290 nan 0.000 0.546 244 S N 0.443 116.137 115.700 -0.010 0.000 2.554 244 S HA 0.715 5.185 4.470 -0.000 0.000 0.226 244 S C 0.817 175.412 174.600 -0.008 0.000 0.980 244 S CA 1.222 59.420 58.200 -0.002 0.000 0.939 244 S CB 0.601 63.807 63.200 0.010 0.000 0.832 244 S HN 2.111 nan 8.310 nan 0.000 0.486 245 A N 1.659 124.468 122.820 -0.018 0.000 2.310 245 A HA 0.616 4.936 4.320 -0.000 0.000 0.299 245 A C -0.211 177.358 177.584 -0.025 0.000 1.147 245 A CA -0.753 51.271 52.037 -0.022 0.000 0.818 245 A CB 0.104 19.085 19.000 -0.032 0.000 1.096 245 A HN 0.528 nan 8.150 nan 0.000 0.495 246 N N 0.190 118.876 118.700 -0.024 0.000 2.444 246 N HA 0.484 5.224 4.740 -0.000 0.000 0.271 246 N C -0.943 174.544 175.510 -0.037 0.000 1.069 246 N CA -0.023 53.012 53.050 -0.025 0.000 0.965 246 N CB 0.911 39.386 38.487 -0.020 0.000 1.092 246 N HN 0.649 nan 8.380 nan 0.000 0.476 247 C N 1.283 120.562 119.300 -0.035 0.000 2.779 247 C HA 0.703 5.163 4.460 -0.000 0.000 0.314 247 C C -0.470 174.506 174.990 -0.023 0.000 1.231 247 C CA -1.136 57.857 59.018 -0.042 0.000 1.652 247 C CB 1.470 29.180 27.740 -0.049 0.000 2.198 247 C HN 0.821 nan 8.230 nan 0.000 0.483 248 R N 0.842 121.332 120.500 -0.017 0.000 2.651 248 R HA 0.839 5.179 4.340 -0.000 0.000 0.278 248 R C -2.017 174.316 176.300 0.056 0.000 1.010 248 R CA -0.664 55.471 56.100 0.059 0.000 0.896 248 R CB 1.410 31.780 30.300 0.117 0.000 1.211 248 R HN 0.565 nan 8.270 nan 0.000 0.456 249 L N 3.813 125.093 121.223 0.094 0.000 2.356 249 L HA 0.717 5.057 4.340 -0.000 0.000 0.277 249 L C -1.548 175.460 176.870 0.230 0.000 0.996 249 L CA -0.470 54.382 54.840 0.019 0.000 0.822 249 L CB 1.537 43.582 42.059 -0.023 0.000 1.256 249 L HN 0.749 nan 8.230 nan 0.000 0.413 250 F N 1.273 121.370 119.950 0.245 0.000 2.685 250 F HA 0.675 5.202 4.527 -0.000 0.000 0.315 250 F C -0.336 175.605 175.800 0.236 0.000 1.126 250 F CA -1.197 56.983 58.000 0.301 0.000 0.950 250 F CB 0.899 40.110 39.000 0.352 0.000 1.360 250 F HN 0.401 nan 8.300 nan 0.000 0.469 251 S N 1.377 117.336 115.700 0.431 0.000 2.533 251 S HA 0.199 4.669 4.470 -0.000 0.000 0.282 251 S C 0.776 175.474 174.600 0.163 0.000 1.304 251 S CA -0.509 57.691 58.200 0.000 0.000 1.063 251 S CB 0.468 63.679 63.200 0.019 0.000 0.881 251 S HN 0.854 nan 8.310 nan 0.000 0.493 252 L N 4.996 126.181 121.223 -0.064 0.000 2.068 252 L HA -0.001 4.339 4.340 -0.000 0.000 0.204 252 L C 2.340 179.248 176.870 0.063 0.000 1.076 252 L CA 1.571 56.419 54.840 0.012 0.000 0.753 252 L CB -0.815 41.205 42.059 -0.066 0.000 0.910 252 L HN 0.764 nan 8.230 nan 0.000 0.439 253 T N -0.578 113.962 114.554 -0.022 0.000 2.759 253 T HA -0.282 4.067 4.350 -0.000 0.000 0.269 253 T C 1.662 176.442 174.700 0.134 0.000 1.042 253 T CA 1.913 64.002 62.100 -0.017 0.000 1.140 253 T CB -0.201 68.459 68.868 -0.347 0.000 0.864 253 T HN 0.453 nan 8.240 nan 0.000 0.455 254 E N 0.561 120.830 120.200 0.115 0.000 2.106 254 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 254 E C 2.315 179.007 176.600 0.154 0.000 0.984 254 E CA 0.842 57.374 56.400 0.220 0.000 0.806 254 E CB -0.158 29.734 29.700 0.319 0.000 0.750 254 E HN 0.491 nan 8.360 nan 0.000 0.458 255 A N 0.221 123.010 122.820 -0.053 0.000 1.897 255 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 255 A C 2.348 179.896 177.584 -0.060 0.000 1.181 255 A CA 1.109 52.832 52.037 -0.525 0.000 0.620 255 A CB -0.494 18.311 19.000 -0.325 0.000 0.821 255 A HN 0.198 nan 8.150 nan 0.000 0.443 256 V N 0.852 120.827 119.914 0.101 0.000 2.295 256 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 256 V C 2.180 178.331 176.094 0.096 0.000 1.049 256 V CA 2.289 64.671 62.300 0.137 0.000 1.024 256 V CB -0.880 31.022 31.823 0.132 0.000 0.648 256 V HN 0.481 nan 8.190 nan 0.000 0.447 257 D N -0.395 120.104 120.400 0.165 0.000 2.104 257 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 257 D C 1.899 178.258 176.300 0.098 0.000 0.994 257 D CA 1.501 55.590 54.000 0.149 0.000 0.830 257 D CB -0.362 40.567 40.800 0.216 0.000 0.959 257 D HN 0.467 nan 8.370 nan 0.000 0.452 258 F N 1.447 121.363 119.950 -0.057 0.000 2.171 258 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 258 F C 2.227 177.913 175.800 -0.191 0.000 1.090 258 F CA 1.379 59.322 58.000 -0.095 0.000 1.293 258 F CB -0.138 38.802 39.000 -0.099 0.000 1.013 258 F HN -0.069 nan 8.300 nan 0.000 0.486 259 A N 0.019 122.719 122.820 -0.201 0.000 1.908 259 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 259 A C 2.194 179.642 177.584 -0.225 0.000 1.181 259 A CA 1.899 53.634 52.037 -0.502 0.000 0.627 259 A CB -1.073 17.621 19.000 -0.510 0.000 0.818 259 A HN 0.595 nan 8.150 nan 0.000 0.445 260 E N 0.069 120.265 120.200 -0.005 0.000 2.023 260 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 260 E C 1.980 178.608 176.600 0.048 0.000 1.003 260 E CA 1.707 58.178 56.400 0.117 0.000 0.809 260 E CB -0.183 29.551 29.700 0.057 0.000 0.755 260 E HN 0.619 nan 8.360 nan 0.000 0.449 261 K N -0.234 120.112 120.400 -0.090 0.000 2.032 261 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 261 K C 1.921 178.400 176.600 -0.200 0.000 1.048 261 K CA 1.657 57.854 56.287 -0.150 0.000 0.927 261 K CB -0.506 31.869 32.500 -0.209 0.000 0.712 261 K HN 0.343 nan 8.250 nan 0.000 0.441 262 W N 0.971 121.917 121.300 -0.591 0.000 2.318 262 W HA -0.254 4.406 4.660 -0.000 0.000 0.313 262 W C 1.665 177.991 176.519 -0.322 0.000 1.221 262 W CA 1.502 58.505 57.345 -0.569 0.000 1.266 262 W CB -0.231 28.762 29.460 -0.778 0.000 1.150 262 W HN -0.061 nan 8.180 nan 0.000 0.496 263 F N 0.268 120.350 119.950 0.220 0.000 2.075 263 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 263 F C 2.332 178.106 175.800 -0.043 0.000 1.113 263 F CA 1.686 59.780 58.000 0.155 0.000 1.218 263 F CB -1.410 37.683 39.000 0.154 0.000 0.984 263 F HN -0.161 nan 8.300 nan 0.000 0.472 264 I N 0.046 120.704 120.570 0.147 0.000 2.163 264 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 264 I C 1.817 177.901 176.117 -0.055 0.000 1.085 264 I CA 1.524 62.846 61.300 0.037 0.000 1.347 264 I CB -0.510 37.498 38.000 0.014 0.000 1.044 264 I HN 0.156 nan 8.210 nan 0.000 0.408 265 N N 0.597 119.217 118.700 -0.132 0.000 2.467 265 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 265 N C 1.177 176.524 175.510 -0.272 0.000 1.106 265 N CA 0.718 53.656 53.050 -0.187 0.000 0.892 265 N CB -0.198 38.164 38.487 -0.207 0.000 0.969 265 N HN 0.371 nan 8.380 nan 0.000 0.454 266 N N 0.133 118.624 118.700 -0.349 0.000 2.322 266 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 266 N C 0.372 175.727 175.510 -0.258 0.000 1.088 266 N CA 0.373 53.151 53.050 -0.453 0.000 0.885 266 N CB 0.517 38.454 38.487 -0.917 0.000 1.013 266 N HN 0.057 nan 8.380 nan 0.000 0.472 267 D N -1.578 118.732 120.400 -0.150 0.000 2.366 267 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 267 D C 1.585 177.831 176.300 -0.090 0.000 1.022 267 D CA 0.416 54.347 54.000 -0.115 0.000 0.868 267 D CB 0.214 40.959 40.800 -0.092 0.000 0.953 267 D HN 0.216 nan 8.370 nan 0.000 0.514 268 S N 0.479 116.128 115.700 -0.086 0.000 2.460 268 S HA 0.040 4.510 4.470 -0.000 0.000 0.226 268 S C 1.595 176.148 174.600 -0.078 0.000 1.057 268 S CA 0.242 58.402 58.200 -0.066 0.000 0.948 268 S CB 0.209 63.379 63.200 -0.050 0.000 0.822 268 S HN -0.050 nan 8.310 nan 0.000 0.512 269 K N 0.833 121.170 120.400 -0.105 0.000 2.393 269 K HA 0.272 4.592 4.320 -0.000 0.000 0.193 269 K C -0.289 176.244 176.600 -0.111 0.000 1.026 269 K CA -0.160 56.065 56.287 -0.103 0.000 1.064 269 K CB 0.001 32.432 32.500 -0.116 0.000 0.833 269 K HN 0.285 nan 8.250 nan 0.000 0.521 270 N N 0.961 119.586 118.700 -0.126 0.000 2.524 270 N HA 0.244 4.984 4.740 -0.000 0.000 0.283 270 N C -0.015 175.443 175.510 -0.086 0.000 1.142 270 N CA -0.162 52.815 53.050 -0.121 0.000 0.984 270 N CB 0.804 39.199 38.487 -0.153 0.000 1.155 270 N HN -0.062 nan 8.380 nan 0.000 0.467 271 I N 0.000 120.526 120.570 -0.073 0.000 2.984 271 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 271 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 271 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494