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 2d4c_1_C DATA FIRST_RESID 11 DATA SEQUENCE HKATQKVSEK VGGAEGTKLD DDFKEMERKV DVTSRAVMEI MTKTIEYLQP DATA SEQUENCE NPASRAKLXX XXXXXXXXXX XXXPGYPQAE ALLAEAMLKF GRELGDDCNF DATA SEQUENCE GPALGEVGEA MRELSEVKDS LDIEVKQNFI DPLQNLHDKD LREIQSALQH DATA SEQUENCE HLKKLEGRRL DFDYKKKRQG KIPDEELRQA LEKFDESKEI AESSMFNLLE DATA SEQUENCE MDIEQVSQLS ALVQAQLEYH KQAVQILQQV TVRLEERIRQ A 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.330 175.328 0.003 0.000 0.993 11 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 11 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 12 K N 1.562 122.006 120.400 0.074 0.000 2.034 12 K HA -0.214 4.105 4.320 -0.002 0.000 0.214 12 K C 2.180 178.819 176.600 0.065 0.000 1.051 12 K CA 1.900 58.220 56.287 0.055 0.000 0.931 12 K CB -0.033 32.481 32.500 0.024 0.000 0.715 12 K HN 0.523 nan 8.250 nan 0.000 0.446 13 A N 0.581 123.441 122.820 0.066 0.000 1.903 13 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 13 A C 2.255 179.895 177.584 0.093 0.000 1.191 13 A CA 2.930 55.007 52.037 0.065 0.000 0.638 13 A CB -1.502 17.536 19.000 0.062 0.000 0.823 13 A HN 0.692 nan 8.150 nan 0.000 0.451 14 T N -3.145 111.478 114.554 0.115 0.000 2.777 14 T HA -0.155 4.193 4.350 -0.002 0.000 0.266 14 T C 1.825 176.629 174.700 0.173 0.000 1.040 14 T CA 1.412 63.608 62.100 0.159 0.000 1.141 14 T CB -0.389 68.511 68.868 0.055 0.000 0.868 14 T HN 0.451 nan 8.240 nan 0.000 0.444 15 Q N 0.764 120.631 119.800 0.111 0.000 2.226 15 Q HA -0.004 4.335 4.340 -0.002 0.000 0.204 15 Q C 2.324 178.370 176.000 0.077 0.000 0.975 15 Q CA 0.969 56.827 55.803 0.092 0.000 0.866 15 Q CB -0.178 28.602 28.738 0.070 0.000 0.915 15 Q HN 0.490 nan 8.270 nan 0.000 0.440 16 K N 0.153 120.590 120.400 0.061 0.000 2.031 16 K HA -0.011 4.308 4.320 -0.002 0.000 0.205 16 K C 2.237 178.828 176.600 -0.015 0.000 1.049 16 K CA 0.509 56.807 56.287 0.019 0.000 0.939 16 K CB -0.512 31.994 32.500 0.010 0.000 0.717 16 K HN 0.039 nan 8.250 nan 0.000 0.438 17 V N 1.361 121.277 119.914 0.004 0.000 2.295 17 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 17 V C 2.589 178.589 176.094 -0.158 0.000 1.049 17 V CA 2.041 64.265 62.300 -0.127 0.000 1.024 17 V CB -0.548 31.200 31.823 -0.125 0.000 0.648 17 V HN 0.362 nan 8.190 nan 0.000 0.447 18 S N -0.451 115.332 115.700 0.139 0.000 2.359 18 S HA -0.341 4.127 4.470 -0.002 0.000 0.223 18 S C 2.128 176.752 174.600 0.039 0.000 1.039 18 S CA 2.389 60.736 58.200 0.245 0.000 1.042 18 S CB -0.398 62.979 63.200 0.295 0.000 0.915 18 S HN 0.744 nan 8.310 nan 0.000 0.439 19 E N 0.379 120.586 120.200 0.011 0.000 2.160 19 E HA -0.228 4.120 4.350 -0.002 0.000 0.195 19 E C 2.143 178.695 176.600 -0.079 0.000 0.991 19 E CA 1.362 57.751 56.400 -0.019 0.000 0.810 19 E CB -0.175 29.518 29.700 -0.012 0.000 0.742 19 E HN 0.600 nan 8.360 nan 0.000 0.466 20 K N -0.077 120.227 120.400 -0.161 0.000 2.021 20 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 20 K C 2.044 178.396 176.600 -0.414 0.000 1.047 20 K CA 1.203 57.323 56.287 -0.277 0.000 0.943 20 K CB 0.105 32.386 32.500 -0.366 0.000 0.725 20 K HN 0.035 nan 8.250 nan 0.000 0.439 21 V N 0.463 120.085 119.914 -0.486 0.000 2.453 21 V HA -0.084 4.034 4.120 -0.002 0.000 0.247 21 V C 2.091 178.128 176.094 -0.094 0.000 1.048 21 V CA 1.997 64.037 62.300 -0.432 0.000 1.049 21 V CB -0.113 31.443 31.823 -0.445 0.000 0.672 21 V HN 0.620 nan 8.190 nan 0.000 0.457 22 G N -1.169 107.604 108.800 -0.045 0.000 3.277 22 G HA2 0.487 4.445 3.960 -0.002 0.000 0.243 22 G HA3 0.487 4.445 3.960 -0.002 0.000 0.243 22 G C 0.446 175.363 174.900 0.029 0.000 1.107 22 G CA 0.622 45.744 45.100 0.036 0.000 0.771 22 G HN 0.613 nan 8.290 nan 0.000 0.544 23 G N -0.802 107.998 108.800 0.001 0.000 3.119 23 G HA2 0.547 4.505 3.960 -0.002 0.000 0.206 23 G HA3 0.547 4.505 3.960 -0.002 0.000 0.206 23 G C 1.280 176.190 174.900 0.016 0.000 1.313 23 G CA 0.405 45.511 45.100 0.009 0.000 1.010 23 G HN 0.335 nan 8.290 nan 0.000 0.578 24 A N -0.190 122.639 122.820 0.014 0.000 1.941 24 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 24 A C 2.054 179.662 177.584 0.040 0.000 1.407 24 A CA 2.860 54.911 52.037 0.023 0.000 0.766 24 A CB -1.361 17.648 19.000 0.014 0.000 0.838 24 A HN 0.815 nan 8.150 nan 0.000 0.482 25 E N -0.759 119.459 120.200 0.030 0.000 2.208 25 E HA -0.204 4.144 4.350 -0.002 0.000 0.202 25 E C 1.909 178.606 176.600 0.163 0.000 1.014 25 E CA 1.512 57.953 56.400 0.068 0.000 0.819 25 E CB -0.555 29.160 29.700 0.026 0.000 0.735 25 E HN 0.604 nan 8.360 nan 0.000 0.469 26 G N -0.479 108.397 108.800 0.127 0.000 2.464 26 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.214 26 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.214 26 G C 1.601 176.621 174.900 0.201 0.000 1.218 26 G CA 1.223 46.473 45.100 0.250 0.000 0.794 26 G HN 0.291 nan 8.290 nan 0.000 0.542 27 T N 0.955 115.581 114.554 0.120 0.000 2.721 27 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 27 T C 2.304 177.059 174.700 0.091 0.000 1.038 27 T CA 1.864 64.019 62.100 0.093 0.000 1.145 27 T CB -0.173 68.732 68.868 0.062 0.000 0.858 27 T HN 0.340 nan 8.240 nan 0.000 0.459 28 K N 1.265 121.718 120.400 0.088 0.000 2.097 28 K HA 0.060 4.379 4.320 -0.002 0.000 0.206 28 K C 2.012 178.651 176.600 0.064 0.000 1.049 28 K CA 1.051 57.377 56.287 0.065 0.000 0.933 28 K CB -0.763 31.770 32.500 0.056 0.000 0.717 28 K HN 0.316 nan 8.250 nan 0.000 0.442 29 L N 0.311 121.600 121.223 0.110 0.000 2.156 29 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 29 L C 1.034 178.015 176.870 0.185 0.000 1.095 29 L CA 1.737 56.628 54.840 0.084 0.000 0.770 29 L CB -0.436 41.669 42.059 0.076 0.000 0.914 29 L HN 0.304 nan 8.230 nan 0.000 0.439 30 D N 0.085 120.595 120.400 0.184 0.000 2.117 30 D HA -0.176 4.462 4.640 -0.002 0.000 0.198 30 D C 1.575 177.970 176.300 0.159 0.000 0.982 30 D CA 1.150 55.266 54.000 0.192 0.000 0.828 30 D CB 0.071 40.941 40.800 0.117 0.000 0.967 30 D HN 0.391 nan 8.370 nan 0.000 0.464 31 D N 1.251 121.708 120.400 0.095 0.000 2.097 31 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 31 D C 1.594 177.917 176.300 0.038 0.000 0.989 31 D CA 0.797 54.831 54.000 0.058 0.000 0.827 31 D CB -0.306 40.514 40.800 0.034 0.000 0.966 31 D HN 0.196 nan 8.370 nan 0.000 0.456 32 D N -0.160 120.237 120.400 -0.005 0.000 2.149 32 D HA -0.151 4.487 4.640 -0.002 0.000 0.198 32 D C 2.007 178.245 176.300 -0.103 0.000 0.990 32 D CA 0.609 54.553 54.000 -0.095 0.000 0.839 32 D CB -0.258 40.427 40.800 -0.191 0.000 0.948 32 D HN 0.179 nan 8.370 nan 0.000 0.460 33 F N 1.437 121.360 119.950 -0.046 0.000 2.113 33 F HA -0.057 4.468 4.527 -0.003 0.000 0.297 33 F C 2.409 178.193 175.800 -0.026 0.000 1.103 33 F CA 1.021 58.997 58.000 -0.040 0.000 1.248 33 F CB -0.133 38.847 39.000 -0.033 0.000 0.999 33 F HN -0.184 nan 8.300 nan 0.000 0.475 34 K N -0.151 120.361 120.400 0.187 0.000 2.283 34 K HA -0.209 4.109 4.320 -0.002 0.000 0.202 34 K C 1.961 178.594 176.600 0.056 0.000 1.048 34 K CA 1.336 57.683 56.287 0.099 0.000 0.948 34 K CB -0.196 32.346 32.500 0.070 0.000 0.742 34 K HN 0.353 nan 8.250 nan 0.000 0.458 35 E N 0.844 121.064 120.200 0.033 0.000 2.107 35 E HA -0.104 4.244 4.350 -0.002 0.000 0.191 35 E C 1.764 178.362 176.600 -0.002 0.000 0.982 35 E CA 0.745 57.147 56.400 0.004 0.000 0.809 35 E CB 0.139 29.827 29.700 -0.021 0.000 0.756 35 E HN 0.222 nan 8.360 nan 0.000 0.459 36 M N 0.375 119.974 119.600 -0.003 0.000 2.558 36 M HA -0.004 4.474 4.480 -0.002 0.000 0.255 36 M C 2.021 178.337 176.300 0.027 0.000 1.113 36 M CA 0.607 55.902 55.300 -0.008 0.000 1.097 36 M CB 0.186 32.762 32.600 -0.041 0.000 1.426 36 M HN 0.156 nan 8.290 nan 0.000 0.488 37 E N 1.029 121.260 120.200 0.052 0.000 2.076 37 E HA -0.124 4.225 4.350 -0.002 0.000 0.190 37 E C 1.958 178.573 176.600 0.025 0.000 0.979 37 E CA 0.811 57.241 56.400 0.049 0.000 0.807 37 E CB 0.300 30.036 29.700 0.059 0.000 0.761 37 E HN 0.473 nan 8.360 nan 0.000 0.454 38 R N 0.591 121.103 120.500 0.020 0.000 2.062 38 R HA -0.050 4.289 4.340 -0.002 0.000 0.229 38 R C 2.500 178.805 176.300 0.007 0.000 1.128 38 R CA 1.206 57.313 56.100 0.012 0.000 0.960 38 R CB -0.237 30.070 30.300 0.011 0.000 0.855 38 R HN 0.023 nan 8.270 nan 0.000 0.432 39 K N 0.582 120.984 120.400 0.003 0.000 2.044 39 K HA -0.134 4.184 4.320 -0.002 0.000 0.210 39 K C 2.101 178.699 176.600 -0.002 0.000 1.049 39 K CA 1.549 57.834 56.287 -0.002 0.000 0.927 39 K CB -0.239 32.254 32.500 -0.011 0.000 0.713 39 K HN 0.001 nan 8.250 nan 0.000 0.443 40 V N 1.477 121.389 119.914 -0.003 0.000 2.515 40 V HA -0.231 3.887 4.120 -0.002 0.000 0.250 40 V C 1.921 178.008 176.094 -0.012 0.000 1.058 40 V CA 2.010 64.304 62.300 -0.010 0.000 1.064 40 V CB -0.428 31.390 31.823 -0.008 0.000 0.675 40 V HN 0.384 nan 8.190 nan 0.000 0.461 41 D N -0.176 120.223 120.400 -0.002 0.000 2.084 41 D HA -0.152 4.487 4.640 -0.002 0.000 0.196 41 D C 2.078 178.384 176.300 0.011 0.000 0.985 41 D CA 1.550 55.551 54.000 0.002 0.000 0.826 41 D CB -0.037 40.767 40.800 0.007 0.000 0.978 41 D HN 0.152 nan 8.370 nan 0.000 0.456 42 V N 0.200 120.121 119.914 0.012 0.000 2.287 42 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 42 V C 2.539 178.645 176.094 0.021 0.000 1.053 42 V CA 2.178 64.488 62.300 0.016 0.000 1.027 42 V CB -0.881 30.950 31.823 0.013 0.000 0.646 42 V HN 0.363 nan 8.190 nan 0.000 0.447 43 T N -0.829 113.734 114.554 0.015 0.000 2.720 43 T HA -0.233 4.115 4.350 -0.002 0.000 0.268 43 T C 2.136 176.856 174.700 0.034 0.000 1.037 43 T CA 1.949 64.060 62.100 0.019 0.000 1.144 43 T CB -0.341 68.531 68.868 0.007 0.000 0.864 43 T HN 0.502 nan 8.240 nan 0.000 0.444 44 S N 0.579 116.294 115.700 0.025 0.000 2.356 44 S HA -0.099 4.370 4.470 -0.002 0.000 0.223 44 S C 2.186 176.878 174.600 0.154 0.000 1.032 44 S CA 1.081 59.313 58.200 0.054 0.000 1.005 44 S CB -0.140 63.032 63.200 -0.046 0.000 0.867 44 S HN 0.439 nan 8.310 nan 0.000 0.449 45 R N 0.503 121.056 120.500 0.090 0.000 2.115 45 R HA 0.118 4.457 4.340 -0.002 0.000 0.226 45 R C 2.615 178.950 176.300 0.057 0.000 1.100 45 R CA 0.997 57.144 56.100 0.079 0.000 0.980 45 R CB -0.470 29.860 30.300 0.049 0.000 0.875 45 R HN 0.470 nan 8.270 nan 0.000 0.445 46 A N 0.913 123.763 122.820 0.050 0.000 1.858 46 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 46 A C 2.335 179.941 177.584 0.037 0.000 1.190 46 A CA 1.484 53.545 52.037 0.039 0.000 0.617 46 A CB -0.709 18.312 19.000 0.036 0.000 0.827 46 A HN 0.099 nan 8.150 nan 0.000 0.443 47 V N -0.621 119.322 119.914 0.048 0.000 2.332 47 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 47 V C 2.586 178.669 176.094 -0.018 0.000 1.055 47 V CA 2.474 64.787 62.300 0.021 0.000 1.038 47 V CB -0.674 31.186 31.823 0.062 0.000 0.651 47 V HN 0.656 nan 8.190 nan 0.000 0.450 48 M N 0.413 120.009 119.600 -0.005 0.000 2.123 48 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 48 M C 2.043 178.311 176.300 -0.053 0.000 1.069 48 M CA 2.115 57.349 55.300 -0.108 0.000 1.133 48 M CB -0.646 31.875 32.600 -0.132 0.000 1.356 48 M HN 0.375 nan 8.290 nan 0.000 0.415 49 E N 0.184 120.379 120.200 -0.009 0.000 2.038 49 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 49 E C 1.833 178.444 176.600 0.019 0.000 1.000 49 E CA 2.222 58.626 56.400 0.006 0.000 0.803 49 E CB -0.621 29.089 29.700 0.017 0.000 0.750 49 E HN 0.644 nan 8.360 nan 0.000 0.448 50 I N 0.236 120.824 120.570 0.030 0.000 2.226 50 I HA -0.251 3.917 4.170 -0.002 0.000 0.245 50 I C 2.704 178.870 176.117 0.082 0.000 1.100 50 I CA 1.408 62.749 61.300 0.069 0.000 1.374 50 I CB -0.301 37.755 38.000 0.093 0.000 1.057 50 I HN 0.330 nan 8.210 nan 0.000 0.413 51 M N 0.136 119.737 119.600 0.003 0.000 2.117 51 M HA -0.213 4.266 4.480 -0.002 0.000 0.262 51 M C 2.250 178.562 176.300 0.020 0.000 1.065 51 M CA 1.914 57.199 55.300 -0.026 0.000 1.114 51 M CB -0.180 32.350 32.600 -0.117 0.000 1.361 51 M HN 0.168 nan 8.290 nan 0.000 0.408 52 T N 0.764 115.319 114.554 0.002 0.000 2.777 52 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 52 T C 1.745 176.471 174.700 0.044 0.000 1.040 52 T CA 0.986 63.090 62.100 0.007 0.000 1.141 52 T CB -0.069 68.791 68.868 -0.013 0.000 0.868 52 T HN 0.285 nan 8.240 nan 0.000 0.444 53 K N 1.084 121.519 120.400 0.059 0.000 2.211 53 K HA 0.030 4.349 4.320 -0.002 0.000 0.203 53 K C 2.349 179.033 176.600 0.141 0.000 1.050 53 K CA 0.954 57.289 56.287 0.080 0.000 0.945 53 K CB -0.777 31.761 32.500 0.062 0.000 0.732 53 K HN 0.327 nan 8.250 nan 0.000 0.451 54 T N 1.741 116.400 114.554 0.176 0.000 2.812 54 T HA 0.024 4.372 4.350 -0.002 0.000 0.264 54 T C 2.045 176.891 174.700 0.243 0.000 1.042 54 T CA 0.724 62.994 62.100 0.283 0.000 1.140 54 T CB -0.080 69.004 68.868 0.360 0.000 0.870 54 T HN 0.104 nan 8.240 nan 0.000 0.445 55 I N 1.027 121.677 120.570 0.133 0.000 2.226 55 I HA -0.158 4.011 4.170 -0.002 0.000 0.245 55 I C 2.543 178.676 176.117 0.025 0.000 1.100 55 I CA 1.400 62.733 61.300 0.056 0.000 1.374 55 I CB -0.331 37.680 38.000 0.017 0.000 1.057 55 I HN 0.305 nan 8.210 nan 0.000 0.413 56 E N -0.198 120.034 120.200 0.054 0.000 2.204 56 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 56 E C 1.948 178.590 176.600 0.070 0.000 0.989 56 E CA 1.110 57.534 56.400 0.039 0.000 0.824 56 E CB -0.113 29.616 29.700 0.047 0.000 0.756 56 E HN 0.579 nan 8.360 nan 0.000 0.477 57 Y N 0.874 121.175 120.300 0.002 0.000 2.286 57 Y HA -0.063 4.486 4.550 -0.002 0.000 0.293 57 Y C 1.672 177.565 175.900 -0.011 0.000 1.124 57 Y CA 1.045 59.147 58.100 0.002 0.000 1.178 57 Y CB -0.208 38.259 38.460 0.011 0.000 1.010 57 Y HN -0.089 nan 8.280 nan 0.000 0.536 58 L N -0.148 120.816 121.223 -0.431 0.000 2.072 58 L HA -0.090 4.248 4.340 -0.002 0.000 0.205 58 L C 0.544 177.251 176.870 -0.271 0.000 1.079 58 L CA 1.076 55.619 54.840 -0.494 0.000 0.752 58 L CB -0.298 41.614 42.059 -0.244 0.000 0.906 58 L HN 0.171 nan 8.230 nan 0.000 0.436 59 Q N -1.057 118.643 119.800 -0.166 0.000 2.932 59 Q HA 0.230 4.569 4.340 -0.002 0.000 0.248 59 Q C -1.938 174.004 176.000 -0.097 0.000 0.982 59 Q CA -1.565 54.154 55.803 -0.141 0.000 0.730 59 Q CB 1.385 30.001 28.738 -0.203 0.000 1.249 59 Q HN 0.012 nan 8.270 nan 0.000 0.476 60 P HA -0.180 nan 4.420 nan 0.000 0.216 60 P C 0.367 177.645 177.300 -0.037 0.000 1.150 60 P CA 1.082 64.165 63.100 -0.029 0.000 0.843 60 P CB 0.317 32.011 31.700 -0.010 0.000 0.787 61 N N 0.504 119.173 118.700 -0.052 0.000 2.416 61 N HA 0.007 4.745 4.740 -0.002 0.000 0.265 61 N C -1.252 174.216 175.510 -0.071 0.000 1.195 61 N CA -1.600 51.419 53.050 -0.052 0.000 0.943 61 N CB 0.122 38.578 38.487 -0.051 0.000 1.115 61 N HN 0.015 nan 8.380 nan 0.000 0.481 62 P HA -0.205 nan 4.420 nan 0.000 0.220 62 P C 0.262 177.520 177.300 -0.070 0.000 1.144 62 P CA 1.079 64.145 63.100 -0.056 0.000 0.800 62 P CB 0.157 31.836 31.700 -0.035 0.000 0.772 63 A N -0.980 121.799 122.820 -0.069 0.000 2.275 63 A HA 0.195 4.513 4.320 -0.002 0.000 0.212 63 A C 1.984 179.501 177.584 -0.112 0.000 1.201 63 A CA 0.432 52.427 52.037 -0.070 0.000 0.843 63 A CB -0.424 18.550 19.000 -0.043 0.000 0.873 63 A HN 0.114 nan 8.150 nan 0.000 0.492 64 S N -0.599 114.996 115.700 -0.175 0.000 2.539 64 S HA 0.113 4.582 4.470 -0.002 0.000 0.221 64 S C 0.986 175.251 174.600 -0.559 0.000 0.987 64 S CA -0.350 57.651 58.200 -0.332 0.000 0.929 64 S CB 0.060 63.087 63.200 -0.288 0.000 0.832 64 S HN 0.582 nan 8.310 nan 0.000 0.492 65 R N 1.865 122.166 120.500 -0.332 0.000 4.054 65 R HA 0.308 4.646 4.340 -0.002 0.000 0.227 65 R C 1.565 177.725 176.300 -0.233 0.000 1.902 65 R CA 0.116 56.042 56.100 -0.291 0.000 1.590 65 R CB -0.421 29.785 30.300 -0.157 0.000 1.245 65 R HN 0.309 nan 8.270 nan 0.000 0.647 66 A N 1.835 124.469 122.820 -0.310 0.000 1.908 66 A HA -0.246 4.073 4.320 -0.002 0.000 0.211 66 A C 1.720 179.296 177.584 -0.013 0.000 1.225 66 A CA 1.247 53.226 52.037 -0.097 0.000 0.689 66 A CB -0.149 18.878 19.000 0.047 0.000 0.843 66 A HN 0.172 nan 8.150 nan 0.000 0.472 67 K N -0.109 120.351 120.400 0.100 0.000 1.965 67 K HA -0.033 4.286 4.320 -0.002 0.000 0.220 67 K C 1.378 178.004 176.600 0.044 0.000 1.046 67 K CA 0.722 57.074 56.287 0.107 0.000 0.974 67 K CB -1.540 31.076 32.500 0.193 0.000 0.738 67 K HN 0.573 nan 8.250 nan 0.000 0.444 85 G N 0.464 109.067 108.800 -0.328 0.000 5.005 85 G HA2 0.476 4.434 3.960 -0.002 0.000 0.222 85 G HA3 0.476 4.434 3.960 -0.002 0.000 0.222 85 G C -1.085 173.841 174.900 0.044 0.000 1.437 85 G CA 0.099 45.151 45.100 -0.079 0.000 0.894 85 G HN 0.883 nan 8.290 nan 0.000 0.394 86 Y N -1.610 118.680 120.300 -0.017 0.000 2.452 86 Y HA 0.623 5.171 4.550 -0.002 0.000 0.323 86 Y C -2.871 173.017 175.900 -0.019 0.000 1.244 86 Y CA -2.589 55.501 58.100 -0.017 0.000 1.158 86 Y CB 0.085 38.533 38.460 -0.020 0.000 1.332 86 Y HN 0.075 nan 8.280 nan 0.000 0.456 87 P HA 0.164 nan 4.420 nan 0.000 0.271 87 P C -0.860 176.511 177.300 0.119 0.000 1.216 87 P CA -0.094 63.027 63.100 0.035 0.000 0.776 87 P CB 1.342 33.064 31.700 0.037 0.000 0.881 88 Q N 0.933 120.765 119.800 0.053 0.000 2.312 88 Q HA 0.251 4.590 4.340 -0.002 0.000 0.236 88 Q C 1.439 177.474 176.000 0.058 0.000 0.965 88 Q CA -0.254 55.597 55.803 0.080 0.000 0.894 88 Q CB 1.062 29.816 28.738 0.027 0.000 1.225 88 Q HN 0.583 nan 8.270 nan 0.000 0.478 89 A N 2.058 124.908 122.820 0.051 0.000 1.940 89 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 89 A C 1.754 179.359 177.584 0.036 0.000 1.176 89 A CA 1.974 54.034 52.037 0.038 0.000 0.631 89 A CB -0.257 18.759 19.000 0.028 0.000 0.814 89 A HN 0.761 nan 8.150 nan 0.000 0.446 90 E N 0.051 120.272 120.200 0.036 0.000 2.110 90 E HA -0.036 4.313 4.350 -0.002 0.000 0.193 90 E C 2.191 178.808 176.600 0.029 0.000 0.988 90 E CA 1.310 57.732 56.400 0.036 0.000 0.804 90 E CB -0.442 29.285 29.700 0.045 0.000 0.745 90 E HN 0.610 nan 8.360 nan 0.000 0.458 91 A N 0.359 123.192 122.820 0.023 0.000 1.930 91 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 91 A C 1.946 179.543 177.584 0.022 0.000 1.175 91 A CA 0.938 52.984 52.037 0.015 0.000 0.627 91 A CB -0.382 18.620 19.000 0.003 0.000 0.815 91 A HN 0.151 nan 8.150 nan 0.000 0.443 92 L N -0.937 120.304 121.223 0.029 0.000 2.093 92 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 92 L C 2.343 179.236 176.870 0.040 0.000 1.085 92 L CA 1.438 56.299 54.840 0.035 0.000 0.755 92 L CB -1.054 41.028 42.059 0.038 0.000 0.904 92 L HN 0.461 nan 8.230 nan 0.000 0.435 93 L N -0.530 120.715 121.223 0.037 0.000 2.072 93 L HA -0.020 4.319 4.340 -0.002 0.000 0.205 93 L C 2.506 179.397 176.870 0.037 0.000 1.079 93 L CA 1.869 56.731 54.840 0.038 0.000 0.752 93 L CB -0.972 41.107 42.059 0.034 0.000 0.906 93 L HN 0.161 nan 8.230 nan 0.000 0.436 94 A N -0.551 122.286 122.820 0.029 0.000 1.865 94 A HA -0.216 4.103 4.320 -0.002 0.000 0.217 94 A C 2.158 179.757 177.584 0.024 0.000 1.191 94 A CA 1.862 53.912 52.037 0.021 0.000 0.623 94 A CB -0.735 18.273 19.000 0.014 0.000 0.826 94 A HN 0.515 nan 8.150 nan 0.000 0.444 95 E N -0.136 120.079 120.200 0.025 0.000 2.058 95 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 95 E C 2.388 179.018 176.600 0.050 0.000 0.997 95 E CA 1.337 57.751 56.400 0.023 0.000 0.801 95 E CB -0.772 28.938 29.700 0.017 0.000 0.746 95 E HN 0.573 nan 8.360 nan 0.000 0.450 96 A N 1.153 124.024 122.820 0.085 0.000 1.892 96 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 96 A C 2.336 180.051 177.584 0.218 0.000 1.188 96 A CA 2.189 54.334 52.037 0.180 0.000 0.631 96 A CB -0.617 18.472 19.000 0.149 0.000 0.822 96 A HN 0.211 nan 8.150 nan 0.000 0.447 97 M N -0.829 118.831 119.600 0.099 0.000 2.159 97 M HA -0.081 4.397 4.480 -0.002 0.000 0.263 97 M C 2.135 178.451 176.300 0.025 0.000 1.063 97 M CA 1.258 56.584 55.300 0.044 0.000 1.110 97 M CB -0.496 32.102 32.600 -0.003 0.000 1.374 97 M HN 0.373 nan 8.290 nan 0.000 0.411 98 L N -0.070 121.163 121.223 0.017 0.000 2.027 98 L HA -0.203 4.135 4.340 -0.002 0.000 0.206 98 L C 2.643 179.499 176.870 -0.024 0.000 1.074 98 L CA 1.259 56.092 54.840 -0.011 0.000 0.745 98 L CB -0.759 41.292 42.059 -0.013 0.000 0.898 98 L HN 0.309 nan 8.230 nan 0.000 0.433 99 K N 0.625 121.008 120.400 -0.028 0.000 1.978 99 K HA -0.226 4.093 4.320 -0.002 0.000 0.214 99 K C 2.151 178.641 176.600 -0.182 0.000 1.049 99 K CA 1.998 58.208 56.287 -0.129 0.000 0.939 99 K CB -0.332 32.054 32.500 -0.190 0.000 0.721 99 K HN 0.063 nan 8.250 nan 0.000 0.441 100 F N 0.762 120.674 119.950 -0.062 0.000 2.333 100 F HA -0.052 4.473 4.527 -0.002 0.000 0.300 100 F C 2.341 178.069 175.800 -0.121 0.000 1.083 100 F CA 1.185 59.139 58.000 -0.077 0.000 1.395 100 F CB -0.502 38.451 39.000 -0.078 0.000 1.056 100 F HN 0.303 nan 8.300 nan 0.000 0.529 101 G N -0.029 108.774 108.800 0.005 0.000 2.402 101 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.216 101 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.216 101 G C 1.812 176.683 174.900 -0.048 0.000 1.162 101 G CA 0.354 45.411 45.100 -0.072 0.000 0.777 101 G HN 0.253 nan 8.290 nan 0.000 0.539 102 R N 0.081 120.550 120.500 -0.050 0.000 2.115 102 R HA 0.061 4.400 4.340 -0.002 0.000 0.226 102 R C 2.347 178.620 176.300 -0.047 0.000 1.100 102 R CA 1.032 57.103 56.100 -0.049 0.000 0.980 102 R CB -0.243 30.021 30.300 -0.061 0.000 0.875 102 R HN 0.449 nan 8.270 nan 0.000 0.445 103 E N 1.212 121.374 120.200 -0.063 0.000 2.106 103 E HA -0.119 4.230 4.350 -0.002 0.000 0.192 103 E C 1.860 178.467 176.600 0.012 0.000 0.984 103 E CA 0.659 57.030 56.400 -0.047 0.000 0.806 103 E CB 0.104 29.744 29.700 -0.100 0.000 0.750 103 E HN 0.256 nan 8.360 nan 0.000 0.458 104 L N 0.048 121.291 121.223 0.035 0.000 2.217 104 L HA 0.044 4.383 4.340 -0.002 0.000 0.211 104 L C 1.210 178.101 176.870 0.036 0.000 1.107 104 L CA 0.516 55.391 54.840 0.058 0.000 0.783 104 L CB -0.486 41.610 42.059 0.061 0.000 0.919 104 L HN 0.319 nan 8.230 nan 0.000 0.442 105 G N -0.026 108.781 108.800 0.012 0.000 2.829 105 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.628 105 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.628 105 G C -0.353 174.554 174.900 0.012 0.000 1.412 105 G CA -0.227 44.879 45.100 0.009 0.000 0.864 105 G HN 0.209 nan 8.290 nan 0.000 0.544 106 D N -0.162 120.244 120.400 0.010 0.000 2.336 106 D HA 0.124 4.763 4.640 -0.002 0.000 0.228 106 D C 0.917 177.228 176.300 0.019 0.000 1.120 106 D CA 0.269 54.277 54.000 0.012 0.000 0.839 106 D CB 0.507 41.310 40.800 0.006 0.000 0.932 106 D HN 0.385 nan 8.370 nan 0.000 0.509 107 D N 0.690 121.105 120.400 0.025 0.000 2.395 107 D HA 0.030 4.668 4.640 -0.002 0.000 0.226 107 D C 0.050 176.372 176.300 0.037 0.000 1.146 107 D CA -0.179 53.837 54.000 0.027 0.000 0.830 107 D CB -0.105 40.709 40.800 0.023 0.000 0.958 107 D HN 0.215 nan 8.370 nan 0.000 0.501 108 C N -2.449 116.880 119.300 0.047 0.000 3.316 108 C HA 0.544 5.003 4.460 -0.002 0.000 0.360 108 C C 1.192 176.227 174.990 0.074 0.000 1.560 108 C CA -0.830 58.227 59.018 0.066 0.000 1.229 108 C CB 1.135 28.931 27.740 0.093 0.000 1.823 108 C HN -0.021 nan 8.230 nan 0.000 0.440 109 N N -0.629 118.131 118.700 0.100 0.000 2.432 109 N HA 0.053 4.791 4.740 -0.002 0.000 0.174 109 N C 1.120 176.732 175.510 0.170 0.000 1.037 109 N CA 0.650 53.764 53.050 0.105 0.000 0.892 109 N CB -0.215 38.325 38.487 0.088 0.000 1.049 109 N HN 0.730 nan 8.380 nan 0.000 0.442 110 F N 2.485 122.443 119.950 0.014 0.000 2.134 110 F HA 0.026 4.552 4.527 -0.002 0.000 0.299 110 F C 2.193 178.009 175.800 0.026 0.000 1.097 110 F CA 1.225 59.235 58.000 0.017 0.000 1.264 110 F CB -0.838 38.170 39.000 0.015 0.000 1.001 110 F HN -0.051 nan 8.300 nan 0.000 0.479 111 G N 1.449 110.251 108.800 0.005 0.000 2.587 111 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.217 111 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.217 111 G C -0.614 174.228 174.900 -0.095 0.000 1.240 111 G CA 1.153 46.193 45.100 -0.100 0.000 0.794 111 G HN 0.334 nan 8.290 nan 0.000 0.580 112 P HA -0.056 nan 4.420 nan 0.000 0.218 112 P C 1.926 179.212 177.300 -0.023 0.000 1.148 112 P CA 1.949 65.036 63.100 -0.021 0.000 0.822 112 P CB -0.173 31.529 31.700 0.003 0.000 0.784 113 A N 0.062 122.877 122.820 -0.008 0.000 1.930 113 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 113 A C 2.387 179.947 177.584 -0.041 0.000 1.175 113 A CA 1.126 53.170 52.037 0.012 0.000 0.627 113 A CB -1.537 17.518 19.000 0.092 0.000 0.815 113 A HN 0.134 nan 8.150 nan 0.000 0.443 114 L N -0.835 120.298 121.223 -0.150 0.000 2.141 114 L HA -0.085 4.253 4.340 -0.002 0.000 0.209 114 L C 2.742 179.554 176.870 -0.096 0.000 1.094 114 L CA 0.874 55.599 54.840 -0.192 0.000 0.763 114 L CB -0.563 41.261 42.059 -0.390 0.000 0.908 114 L HN 0.498 nan 8.230 nan 0.000 0.437 115 G N -0.460 108.295 108.800 -0.076 0.000 2.408 115 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 115 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 115 G C 1.411 176.295 174.900 -0.026 0.000 1.150 115 G CA 0.395 45.469 45.100 -0.044 0.000 0.776 115 G HN 0.378 nan 8.290 nan 0.000 0.542 116 E N -0.129 120.058 120.200 -0.021 0.000 2.028 116 E HA -0.062 4.286 4.350 -0.002 0.000 0.191 116 E C 2.731 179.328 176.600 -0.005 0.000 0.988 116 E CA 1.025 57.420 56.400 -0.008 0.000 0.799 116 E CB -0.133 29.567 29.700 0.000 0.000 0.755 116 E HN 0.255 nan 8.360 nan 0.000 0.447 117 V N 0.869 120.781 119.914 -0.004 0.000 2.427 117 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 117 V C 2.276 178.371 176.094 0.001 0.000 1.051 117 V CA 1.833 64.135 62.300 0.004 0.000 1.048 117 V CB -0.899 30.933 31.823 0.014 0.000 0.666 117 V HN 0.419 nan 8.190 nan 0.000 0.456 118 G N -0.118 108.677 108.800 -0.009 0.000 2.418 118 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.217 118 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.217 118 G C 1.507 176.406 174.900 -0.001 0.000 1.158 118 G CA 1.069 46.166 45.100 -0.004 0.000 0.771 118 G HN 0.519 nan 8.290 nan 0.000 0.545 119 E N 1.034 121.231 120.200 -0.005 0.000 2.110 119 E HA 0.044 4.392 4.350 -0.002 0.000 0.193 119 E C 2.663 179.263 176.600 -0.000 0.000 0.988 119 E CA 1.379 57.776 56.400 -0.004 0.000 0.804 119 E CB -0.571 29.125 29.700 -0.006 0.000 0.745 119 E HN 0.287 nan 8.360 nan 0.000 0.458 120 A N 0.417 123.238 122.820 0.001 0.000 1.902 120 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 120 A C 2.138 179.727 177.584 0.007 0.000 1.181 120 A CA 1.873 53.912 52.037 0.003 0.000 0.623 120 A CB -0.468 18.535 19.000 0.004 0.000 0.818 120 A HN 0.270 nan 8.150 nan 0.000 0.443 121 M N -0.835 118.772 119.600 0.011 0.000 2.213 121 M HA -0.091 4.387 4.480 -0.002 0.000 0.263 121 M C 2.156 178.467 176.300 0.018 0.000 1.062 121 M CA 1.557 56.868 55.300 0.019 0.000 1.105 121 M CB -1.207 31.405 32.600 0.021 0.000 1.385 121 M HN 0.585 nan 8.290 nan 0.000 0.417 122 R N 0.639 121.145 120.500 0.010 0.000 2.073 122 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 122 R C 1.881 178.185 176.300 0.007 0.000 1.134 122 R CA 1.631 57.734 56.100 0.006 0.000 0.952 122 R CB -0.026 30.274 30.300 -0.000 0.000 0.850 122 R HN 0.425 nan 8.270 nan 0.000 0.433 123 E N 0.313 120.517 120.200 0.006 0.000 2.150 123 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 123 E C 2.050 178.661 176.600 0.017 0.000 0.985 123 E CA 0.893 57.297 56.400 0.006 0.000 0.814 123 E CB 0.018 29.719 29.700 0.001 0.000 0.752 123 E HN 0.360 nan 8.360 nan 0.000 0.466 124 L N 0.382 121.619 121.223 0.023 0.000 2.056 124 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 124 L C 2.642 179.560 176.870 0.079 0.000 1.078 124 L CA 0.929 55.797 54.840 0.047 0.000 0.749 124 L CB -0.305 41.781 42.059 0.045 0.000 0.901 124 L HN 0.154 nan 8.230 nan 0.000 0.433 125 S N -0.280 115.448 115.700 0.046 0.000 2.383 125 S HA -0.240 4.228 4.470 -0.002 0.000 0.229 125 S C 1.769 176.377 174.600 0.014 0.000 1.030 125 S CA 1.660 59.877 58.200 0.029 0.000 1.002 125 S CB -0.115 63.092 63.200 0.011 0.000 0.829 125 S HN 0.444 nan 8.310 nan 0.000 0.467 126 E N 0.220 120.427 120.200 0.013 0.000 2.072 126 E HA -0.107 4.241 4.350 -0.002 0.000 0.191 126 E C 2.209 178.821 176.600 0.020 0.000 0.985 126 E CA 1.599 57.999 56.400 0.001 0.000 0.801 126 E CB -0.266 29.434 29.700 -0.000 0.000 0.750 126 E HN 0.661 nan 8.360 nan 0.000 0.452 127 V N -0.019 119.933 119.914 0.063 0.000 2.809 127 V HA -0.123 3.996 4.120 -0.002 0.000 0.256 127 V C 2.141 178.327 176.094 0.153 0.000 1.080 127 V CA 1.583 63.953 62.300 0.117 0.000 1.102 127 V CB -0.395 31.509 31.823 0.136 0.000 0.705 127 V HN 0.016 nan 8.190 nan 0.000 0.475 128 K N 1.180 121.643 120.400 0.106 0.000 2.103 128 K HA -0.124 4.194 4.320 -0.002 0.000 0.204 128 K C 1.729 178.250 176.600 -0.132 0.000 1.052 128 K CA 1.788 58.012 56.287 -0.106 0.000 0.945 128 K CB -0.595 31.871 32.500 -0.058 0.000 0.722 128 K HN 0.462 nan 8.250 nan 0.000 0.443 129 D N -0.213 120.143 120.400 -0.073 0.000 2.117 129 D HA -0.097 4.541 4.640 -0.002 0.000 0.197 129 D C 1.763 178.019 176.300 -0.073 0.000 0.987 129 D CA 1.230 55.174 54.000 -0.094 0.000 0.829 129 D CB -0.163 40.578 40.800 -0.098 0.000 0.961 129 D HN 0.165 nan 8.370 nan 0.000 0.460 130 S N 0.371 116.046 115.700 -0.042 0.000 2.382 130 S HA -0.123 4.346 4.470 -0.002 0.000 0.228 130 S C 1.853 176.433 174.600 -0.033 0.000 1.027 130 S CA 0.320 58.507 58.200 -0.022 0.000 0.991 130 S CB -0.166 63.039 63.200 0.009 0.000 0.823 130 S HN 0.192 nan 8.310 nan 0.000 0.469 131 L N 2.294 123.470 121.223 -0.079 0.000 2.017 131 L HA -0.131 4.207 4.340 -0.002 0.000 0.208 131 L C 1.576 178.388 176.870 -0.096 0.000 1.073 131 L CA 1.953 56.717 54.840 -0.126 0.000 0.745 131 L CB -0.825 41.016 42.059 -0.363 0.000 0.894 131 L HN 0.057 nan 8.230 nan 0.000 0.432 132 D N -0.084 120.251 120.400 -0.108 0.000 2.092 132 D HA -0.227 4.412 4.640 -0.002 0.000 0.193 132 D C 2.292 178.594 176.300 0.003 0.000 0.994 132 D CA 2.187 56.161 54.000 -0.044 0.000 0.828 132 D CB -0.292 40.509 40.800 0.001 0.000 0.963 132 D HN 0.445 nan 8.370 nan 0.000 0.450 133 I N 0.877 121.443 120.570 -0.007 0.000 2.163 133 I HA -0.255 3.913 4.170 -0.002 0.000 0.243 133 I C 2.341 178.471 176.117 0.022 0.000 1.085 133 I CA 1.240 62.544 61.300 0.007 0.000 1.347 133 I CB -0.251 37.744 38.000 -0.010 0.000 1.044 133 I HN 0.048 nan 8.210 nan 0.000 0.408 134 E N 0.289 120.500 120.200 0.017 0.000 2.031 134 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 134 E C 2.339 178.976 176.600 0.062 0.000 0.994 134 E CA 1.518 57.938 56.400 0.034 0.000 0.800 134 E CB -0.068 29.647 29.700 0.026 0.000 0.752 134 E HN 0.281 nan 8.360 nan 0.000 0.447 135 V N 1.506 121.457 119.914 0.062 0.000 2.407 135 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 135 V C 2.304 178.498 176.094 0.167 0.000 1.055 135 V CA 1.873 64.246 62.300 0.121 0.000 1.049 135 V CB -0.393 31.488 31.823 0.096 0.000 0.662 135 V HN 0.154 nan 8.190 nan 0.000 0.455 136 K N 0.489 120.951 120.400 0.103 0.000 2.057 136 K HA -0.177 4.141 4.320 -0.002 0.000 0.207 136 K C 2.092 178.736 176.600 0.074 0.000 1.049 136 K CA 1.715 58.054 56.287 0.086 0.000 0.931 136 K CB -0.295 32.241 32.500 0.060 0.000 0.714 136 K HN 0.540 nan 8.250 nan 0.000 0.440 137 Q N -0.630 119.211 119.800 0.067 0.000 2.163 137 Q HA 0.034 4.372 4.340 -0.002 0.000 0.198 137 Q C 1.147 177.188 176.000 0.068 0.000 0.954 137 Q CA 1.461 57.297 55.803 0.054 0.000 0.851 137 Q CB 0.129 28.891 28.738 0.041 0.000 0.928 137 Q HN 0.491 nan 8.270 nan 0.000 0.459 138 N N -1.157 117.604 118.700 0.102 0.000 2.299 138 N HA 0.063 4.802 4.740 -0.002 0.000 0.187 138 N C 0.424 176.062 175.510 0.214 0.000 1.099 138 N CA 0.129 53.253 53.050 0.123 0.000 0.867 138 N CB 0.416 38.967 38.487 0.107 0.000 0.974 138 N HN 0.057 nan 8.380 nan 0.000 0.477 139 F N 0.107 120.073 119.950 0.026 0.000 2.347 139 F HA 0.416 4.942 4.527 -0.002 0.000 0.266 139 F C 1.424 177.240 175.800 0.026 0.000 0.884 139 F CA -0.158 57.859 58.000 0.028 0.000 1.123 139 F CB -0.186 38.835 39.000 0.036 0.000 1.098 139 F HN -0.205 nan 8.300 nan 0.000 0.803 140 I N 0.998 121.569 120.570 0.003 0.000 2.113 140 I HA -0.286 3.883 4.170 -0.002 0.000 0.238 140 I C 1.875 177.927 176.117 -0.108 0.000 1.070 140 I CA 1.850 63.087 61.300 -0.104 0.000 1.332 140 I CB -0.445 37.571 38.000 0.027 0.000 1.044 140 I HN 0.157 nan 8.210 nan 0.000 0.402 141 D N 0.545 120.923 120.400 -0.038 0.000 2.104 141 D HA -0.130 4.508 4.640 -0.002 0.000 0.194 141 D C -0.388 175.885 176.300 -0.044 0.000 0.994 141 D CA 1.522 55.504 54.000 -0.030 0.000 0.830 141 D CB -1.737 39.062 40.800 -0.001 0.000 0.959 141 D HN 0.264 nan 8.370 nan 0.000 0.452 142 P HA -0.073 nan 4.420 nan 0.000 0.215 142 P C 1.811 179.062 177.300 -0.081 0.000 1.153 142 P CA 0.756 63.828 63.100 -0.046 0.000 0.853 142 P CB 0.028 31.713 31.700 -0.025 0.000 0.788 143 L N -1.184 119.938 121.223 -0.170 0.000 2.056 143 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 143 L C 2.715 179.538 176.870 -0.079 0.000 1.078 143 L CA 1.379 56.113 54.840 -0.177 0.000 0.749 143 L CB -0.818 41.028 42.059 -0.355 0.000 0.901 143 L HN -0.038 nan 8.230 nan 0.000 0.433 144 Q N 0.741 120.489 119.800 -0.085 0.000 2.077 144 Q HA -0.274 4.064 4.340 -0.002 0.000 0.206 144 Q C 1.885 177.898 176.000 0.021 0.000 0.989 144 Q CA 2.295 58.074 55.803 -0.040 0.000 0.853 144 Q CB -0.212 28.497 28.738 -0.049 0.000 0.907 144 Q HN 0.319 nan 8.270 nan 0.000 0.418 145 N N -0.921 117.780 118.700 0.001 0.000 2.166 145 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 145 N C 1.410 176.932 175.510 0.021 0.000 1.019 145 N CA 1.046 54.104 53.050 0.012 0.000 0.856 145 N CB -0.234 38.254 38.487 0.001 0.000 0.993 145 N HN 0.328 nan 8.380 nan 0.000 0.426 146 L N 0.264 121.496 121.223 0.014 0.000 1.994 146 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 146 L C 2.385 179.273 176.870 0.030 0.000 1.071 146 L CA 1.776 56.624 54.840 0.013 0.000 0.745 146 L CB -0.955 41.103 42.059 -0.000 0.000 0.892 146 L HN 0.392 nan 8.230 nan 0.000 0.431 147 H N -0.366 118.681 119.070 -0.038 0.000 2.270 147 H HA -0.176 4.379 4.556 -0.002 0.000 0.299 147 H C 1.667 176.983 175.328 -0.020 0.000 1.077 147 H CA 2.190 58.220 56.048 -0.030 0.000 1.294 147 H CB -0.097 29.642 29.762 -0.037 0.000 1.371 147 H HN 0.426 nan 8.280 nan 0.000 0.491 148 D N 0.213 120.722 120.400 0.182 0.000 2.178 148 D HA -0.086 4.552 4.640 -0.002 0.000 0.201 148 D C 1.852 178.160 176.300 0.014 0.000 0.980 148 D CA 1.032 55.097 54.000 0.109 0.000 0.842 148 D CB 0.384 41.245 40.800 0.101 0.000 0.948 148 D HN 0.495 nan 8.370 nan 0.000 0.472 149 K N 0.193 120.595 120.400 0.003 0.000 2.629 149 K HA 0.037 4.356 4.320 -0.002 0.000 0.239 149 K C 1.682 178.268 176.600 -0.023 0.000 1.102 149 K CA -0.244 56.038 56.287 -0.009 0.000 1.019 149 K CB 0.127 32.627 32.500 0.001 0.000 1.481 149 K HN -0.145 nan 8.250 nan 0.000 0.455 150 D N 1.958 122.349 120.400 -0.016 0.000 2.269 150 D HA -0.246 4.393 4.640 -0.002 0.000 0.191 150 D C 2.068 178.348 176.300 -0.033 0.000 1.007 150 D CA 1.740 55.730 54.000 -0.017 0.000 0.855 150 D CB -0.428 40.367 40.800 -0.009 0.000 0.979 150 D HN 0.096 nan 8.370 nan 0.000 0.452 151 L N 0.510 121.699 121.223 -0.057 0.000 2.042 151 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 151 L C 2.828 179.637 176.870 -0.100 0.000 1.076 151 L CA 1.050 55.839 54.840 -0.085 0.000 0.749 151 L CB -0.468 41.511 42.059 -0.133 0.000 0.893 151 L HN 0.053 nan 8.230 nan 0.000 0.432 152 R N 0.547 120.974 120.500 -0.122 0.000 2.073 152 R HA -0.241 4.098 4.340 -0.002 0.000 0.234 152 R C 2.225 178.494 176.300 -0.051 0.000 1.134 152 R CA 2.074 58.113 56.100 -0.102 0.000 0.952 152 R CB -0.202 30.046 30.300 -0.087 0.000 0.850 152 R HN 0.425 nan 8.270 nan 0.000 0.433 153 E N 0.250 120.429 120.200 -0.035 0.000 2.072 153 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 153 E C 2.053 178.652 176.600 -0.001 0.000 0.985 153 E CA 1.319 57.709 56.400 -0.017 0.000 0.801 153 E CB -0.061 29.632 29.700 -0.012 0.000 0.750 153 E HN 0.446 nan 8.360 nan 0.000 0.452 154 I N 0.597 121.166 120.570 -0.001 0.000 2.202 154 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 154 I C 2.708 178.846 176.117 0.035 0.000 1.091 154 I CA 1.038 62.351 61.300 0.021 0.000 1.368 154 I CB -0.244 37.761 38.000 0.008 0.000 1.058 154 I HN 0.195 nan 8.210 nan 0.000 0.410 155 Q N 1.059 120.863 119.800 0.006 0.000 2.084 155 Q HA -0.170 4.168 4.340 -0.002 0.000 0.202 155 Q C 2.235 178.249 176.000 0.023 0.000 0.978 155 Q CA 2.281 58.090 55.803 0.010 0.000 0.844 155 Q CB -0.211 28.512 28.738 -0.025 0.000 0.898 155 Q HN 0.342 nan 8.270 nan 0.000 0.426 156 S N 0.161 115.867 115.700 0.010 0.000 2.359 156 S HA -0.189 4.279 4.470 -0.002 0.000 0.224 156 S C 1.936 176.562 174.600 0.043 0.000 1.035 156 S CA 1.175 59.382 58.200 0.012 0.000 1.018 156 S CB -0.747 62.446 63.200 -0.011 0.000 0.876 156 S HN 0.620 nan 8.310 nan 0.000 0.448 157 A N 1.456 124.314 122.820 0.062 0.000 1.902 157 A HA -0.018 4.300 4.320 -0.002 0.000 0.217 157 A C 2.141 179.868 177.584 0.239 0.000 1.181 157 A CA 1.211 53.334 52.037 0.142 0.000 0.623 157 A CB -0.785 18.313 19.000 0.164 0.000 0.818 157 A HN 0.453 nan 8.150 nan 0.000 0.443 158 L N -0.877 120.464 121.223 0.197 0.000 2.046 158 L HA -0.268 4.071 4.340 -0.002 0.000 0.208 158 L C 2.917 179.801 176.870 0.022 0.000 1.077 158 L CA 1.703 56.673 54.840 0.217 0.000 0.747 158 L CB -0.702 41.489 42.059 0.221 0.000 0.896 158 L HN 0.503 nan 8.230 nan 0.000 0.432 159 Q N -1.218 118.595 119.800 0.022 0.000 2.083 159 Q HA -0.220 4.118 4.340 -0.002 0.000 0.198 159 Q C 2.252 178.204 176.000 -0.080 0.000 0.969 159 Q CA 1.285 57.068 55.803 -0.034 0.000 0.838 159 Q CB -0.332 28.399 28.738 -0.011 0.000 0.900 159 Q HN 0.538 nan 8.270 nan 0.000 0.436 160 H N 0.619 119.600 119.070 -0.149 0.000 2.319 160 H HA -0.175 4.380 4.556 -0.002 0.000 0.299 160 H C 1.673 176.796 175.328 -0.342 0.000 1.092 160 H CA 1.623 57.530 56.048 -0.236 0.000 1.302 160 H CB 0.126 29.723 29.762 -0.275 0.000 1.373 160 H HN 0.371 nan 8.280 nan 0.000 0.497 161 H N 0.212 119.167 119.070 -0.191 0.000 2.470 161 H HA -0.018 4.537 4.556 -0.002 0.000 0.289 161 H C 2.753 177.742 175.328 -0.564 0.000 1.033 161 H CA 0.678 56.490 56.048 -0.393 0.000 1.331 161 H CB 0.248 29.733 29.762 -0.462 0.000 1.414 161 H HN 0.345 nan 8.280 nan 0.000 0.545 162 L N 0.599 121.548 121.223 -0.457 0.000 2.093 162 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 162 L C 2.636 179.370 176.870 -0.227 0.000 1.085 162 L CA 1.240 55.863 54.840 -0.362 0.000 0.755 162 L CB -0.165 41.751 42.059 -0.238 0.000 0.904 162 L HN 0.145 nan 8.230 nan 0.000 0.435 163 K N 0.403 120.663 120.400 -0.233 0.000 2.167 163 K HA -0.169 4.150 4.320 -0.002 0.000 0.203 163 K C 2.178 178.657 176.600 -0.202 0.000 1.052 163 K CA 0.927 57.099 56.287 -0.191 0.000 0.956 163 K CB 0.177 32.560 32.500 -0.194 0.000 0.735 163 K HN 0.078 nan 8.250 nan 0.000 0.451 164 K N 0.771 120.996 120.400 -0.291 0.000 2.025 164 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 164 K C 2.157 178.691 176.600 -0.110 0.000 1.049 164 K CA 1.125 57.268 56.287 -0.240 0.000 0.933 164 K CB -0.041 32.262 32.500 -0.329 0.000 0.714 164 K HN 0.107 nan 8.250 nan 0.000 0.438 165 L N 0.798 121.957 121.223 -0.106 0.000 1.989 165 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 165 L C 2.658 179.531 176.870 0.005 0.000 1.071 165 L CA 1.707 56.530 54.840 -0.029 0.000 0.749 165 L CB -0.519 41.505 42.059 -0.058 0.000 0.890 165 L HN 0.361 nan 8.230 nan 0.000 0.431 166 E N 0.083 120.267 120.200 -0.027 0.000 2.118 166 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 166 E C 2.108 178.710 176.600 0.002 0.000 0.992 166 E CA 1.258 57.656 56.400 -0.005 0.000 0.804 166 E CB -0.146 29.539 29.700 -0.026 0.000 0.741 166 E HN 0.500 nan 8.360 nan 0.000 0.458 167 G N 0.582 109.368 108.800 -0.023 0.000 2.403 167 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 167 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 167 G C 1.642 176.557 174.900 0.025 0.000 1.154 167 G CA 0.412 45.503 45.100 -0.015 0.000 0.784 167 G HN 0.160 nan 8.290 nan 0.000 0.538 168 R N -0.351 120.172 120.500 0.039 0.000 2.153 168 R HA 0.152 4.490 4.340 -0.002 0.000 0.218 168 R C 2.529 178.910 176.300 0.135 0.000 1.072 168 R CA 0.473 56.625 56.100 0.086 0.000 0.990 168 R CB -0.159 30.187 30.300 0.077 0.000 0.889 168 R HN 0.257 nan 8.270 nan 0.000 0.452 169 R N 1.264 121.831 120.500 0.113 0.000 2.066 169 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 169 R C 2.044 178.443 176.300 0.165 0.000 1.131 169 R CA 1.247 57.429 56.100 0.138 0.000 0.955 169 R CB -0.159 30.204 30.300 0.105 0.000 0.851 169 R HN 0.164 nan 8.270 nan 0.000 0.432 170 L N 0.480 121.770 121.223 0.111 0.000 2.093 170 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 170 L C 2.332 179.279 176.870 0.128 0.000 1.085 170 L CA 1.137 56.034 54.840 0.096 0.000 0.755 170 L CB -0.626 41.457 42.059 0.040 0.000 0.904 170 L HN 0.340 nan 8.230 nan 0.000 0.435 171 D N -0.022 120.456 120.400 0.130 0.000 2.178 171 D HA -0.213 4.426 4.640 -0.002 0.000 0.202 171 D C 2.026 178.455 176.300 0.216 0.000 0.974 171 D CA 1.033 55.127 54.000 0.156 0.000 0.841 171 D CB 0.199 41.071 40.800 0.121 0.000 0.953 171 D HN 0.210 nan 8.370 nan 0.000 0.478 172 F N 1.695 121.689 119.950 0.074 0.000 2.098 172 F HA -0.117 4.408 4.527 -0.004 0.000 0.294 172 F C 2.056 177.884 175.800 0.048 0.000 1.107 172 F CA 1.400 59.431 58.000 0.052 0.000 1.234 172 F CB -0.454 38.566 39.000 0.033 0.000 1.002 172 F HN -0.136 nan 8.300 nan 0.000 0.472 173 D N -1.002 119.458 120.400 0.101 0.000 2.133 173 D HA -0.303 4.335 4.640 -0.002 0.000 0.195 173 D C 2.167 178.445 176.300 -0.036 0.000 0.997 173 D CA 1.577 55.574 54.000 -0.005 0.000 0.840 173 D CB -0.448 40.411 40.800 0.099 0.000 0.947 173 D HN 0.442 nan 8.370 nan 0.000 0.452 174 Y N 1.736 121.987 120.300 -0.081 0.000 2.145 174 Y HA -0.217 4.331 4.550 -0.002 0.000 0.286 174 Y C 2.406 178.229 175.900 -0.127 0.000 1.145 174 Y CA 2.202 60.255 58.100 -0.079 0.000 1.148 174 Y CB -0.511 37.924 38.460 -0.042 0.000 0.981 174 Y HN -0.166 nan 8.280 nan 0.000 0.507 175 K N 1.057 121.336 120.400 -0.202 0.000 2.020 175 K HA -0.256 4.063 4.320 -0.002 0.000 0.212 175 K C 2.330 178.689 176.600 -0.402 0.000 1.050 175 K CA 2.263 58.354 56.287 -0.325 0.000 0.929 175 K CB -0.529 31.839 32.500 -0.221 0.000 0.714 175 K HN 0.370 nan 8.250 nan 0.000 0.443 176 K N 0.616 120.724 120.400 -0.487 0.000 2.001 176 K HA -0.247 4.071 4.320 -0.002 0.000 0.214 176 K C 1.899 178.307 176.600 -0.319 0.000 1.050 176 K CA 2.177 58.190 56.287 -0.456 0.000 0.934 176 K CB -0.157 32.041 32.500 -0.504 0.000 0.718 176 K HN 0.109 nan 8.250 nan 0.000 0.443 177 K N 0.134 120.377 120.400 -0.261 0.000 2.097 177 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 177 K C 2.414 178.872 176.600 -0.237 0.000 1.049 177 K CA 1.379 57.546 56.287 -0.200 0.000 0.933 177 K CB -0.156 32.268 32.500 -0.126 0.000 0.717 177 K HN 0.203 nan 8.250 nan 0.000 0.442 178 R N 1.450 121.743 120.500 -0.346 0.000 2.092 178 R HA -0.163 4.176 4.340 -0.002 0.000 0.231 178 R C 1.840 177.988 176.300 -0.255 0.000 1.119 178 R CA 1.872 57.759 56.100 -0.355 0.000 0.970 178 R CB 0.195 30.146 30.300 -0.582 0.000 0.864 178 R HN 0.364 nan 8.270 nan 0.000 0.440 179 Q N -2.646 116.998 119.800 -0.261 0.000 2.185 179 Q HA 0.275 4.614 4.340 -0.002 0.000 0.234 179 Q C 0.992 176.834 176.000 -0.263 0.000 0.819 179 Q CA 0.264 55.937 55.803 -0.216 0.000 0.961 179 Q CB 1.302 29.927 28.738 -0.188 0.000 1.140 179 Q HN 0.294 nan 8.270 nan 0.000 0.492 180 G N 2.448 111.053 108.800 -0.326 0.000 5.155 180 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.239 180 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.239 180 G C 0.058 174.569 174.900 -0.648 0.000 1.409 180 G CA 0.433 45.227 45.100 -0.511 0.000 0.927 180 G HN 0.356 nan 8.290 nan 0.000 0.710 181 K N 0.924 120.974 120.400 -0.584 0.000 2.206 181 K HA 0.698 5.017 4.320 -0.002 0.000 0.264 181 K C -0.452 176.056 176.600 -0.153 0.000 0.967 181 K CA -0.826 55.282 56.287 -0.298 0.000 0.844 181 K CB 0.864 33.346 32.500 -0.030 0.000 1.099 181 K HN 0.334 nan 8.250 nan 0.000 0.441 182 I N 6.624 127.137 120.570 -0.095 0.000 2.331 182 I HA 0.258 4.427 4.170 -0.002 0.000 0.292 182 I C -1.827 174.297 176.117 0.011 0.000 0.998 182 I CA -2.570 58.699 61.300 -0.052 0.000 1.267 182 I CB 1.605 39.582 38.000 -0.038 0.000 1.386 182 I HN 0.548 nan 8.210 nan 0.000 0.476 183 P HA -0.064 nan 4.420 nan 0.000 0.263 183 P C -0.130 177.196 177.300 0.043 0.000 1.175 183 P CA 0.122 63.238 63.100 0.026 0.000 0.761 183 P CB 0.797 32.508 31.700 0.018 0.000 0.794 184 D N 2.658 123.083 120.400 0.042 0.000 2.154 184 D HA -0.239 4.399 4.640 -0.002 0.000 0.190 184 D C 1.581 177.907 176.300 0.044 0.000 1.003 184 D CA 1.681 55.708 54.000 0.044 0.000 0.849 184 D CB -0.335 40.485 40.800 0.035 0.000 0.942 184 D HN 0.638 nan 8.370 nan 0.000 0.446 185 E N 0.626 120.848 120.200 0.037 0.000 2.209 185 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 185 E C 1.898 178.525 176.600 0.045 0.000 0.993 185 E CA 0.971 57.393 56.400 0.036 0.000 0.819 185 E CB 0.063 29.781 29.700 0.029 0.000 0.745 185 E HN 0.319 nan 8.360 nan 0.000 0.477 186 E N -0.110 120.122 120.200 0.054 0.000 2.158 186 E HA -0.090 4.259 4.350 -0.002 0.000 0.191 186 E C 2.112 178.773 176.600 0.101 0.000 0.982 186 E CA 0.319 56.762 56.400 0.071 0.000 0.823 186 E CB 0.102 29.843 29.700 0.068 0.000 0.766 186 E HN 0.314 nan 8.360 nan 0.000 0.468 187 L N 0.327 121.614 121.223 0.106 0.000 2.141 187 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 187 L C 2.530 179.427 176.870 0.045 0.000 1.094 187 L CA 0.909 55.819 54.840 0.117 0.000 0.763 187 L CB -0.325 41.803 42.059 0.115 0.000 0.908 187 L HN 0.083 nan 8.230 nan 0.000 0.437 188 R N -0.113 120.412 120.500 0.041 0.000 2.094 188 R HA -0.234 4.104 4.340 -0.002 0.000 0.239 188 R C 2.312 178.630 176.300 0.031 0.000 1.137 188 R CA 1.570 57.687 56.100 0.028 0.000 0.943 188 R CB -0.443 29.876 30.300 0.031 0.000 0.850 188 R HN 0.269 nan 8.270 nan 0.000 0.433 189 Q N 0.379 120.205 119.800 0.044 0.000 2.133 189 Q HA -0.185 4.154 4.340 -0.002 0.000 0.208 189 Q C 2.166 178.193 176.000 0.045 0.000 0.991 189 Q CA 2.169 58.002 55.803 0.050 0.000 0.867 189 Q CB -0.494 28.280 28.738 0.060 0.000 0.911 189 Q HN 0.449 nan 8.270 nan 0.000 0.417 190 A N 0.086 122.921 122.820 0.024 0.000 1.908 190 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 190 A C 2.071 179.635 177.584 -0.034 0.000 1.181 190 A CA 1.493 53.502 52.037 -0.047 0.000 0.627 190 A CB -0.744 18.122 19.000 -0.223 0.000 0.818 190 A HN 0.364 nan 8.150 nan 0.000 0.445 191 L N -1.148 120.055 121.223 -0.033 0.000 2.072 191 L HA -0.150 4.189 4.340 -0.002 0.000 0.205 191 L C 2.649 179.583 176.870 0.105 0.000 1.079 191 L CA 1.620 56.469 54.840 0.015 0.000 0.752 191 L CB -0.499 41.551 42.059 -0.015 0.000 0.906 191 L HN 0.584 nan 8.230 nan 0.000 0.436 192 E N 0.831 121.074 120.200 0.071 0.000 2.051 192 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 192 E C 2.128 178.782 176.600 0.089 0.000 0.991 192 E CA 1.361 57.805 56.400 0.074 0.000 0.799 192 E CB 0.131 29.864 29.700 0.055 0.000 0.748 192 E HN 0.368 nan 8.360 nan 0.000 0.449 193 K N -0.366 120.090 120.400 0.094 0.000 2.147 193 K HA -0.146 4.172 4.320 -0.002 0.000 0.205 193 K C 1.992 178.661 176.600 0.115 0.000 1.049 193 K CA 1.146 57.492 56.287 0.099 0.000 0.936 193 K CB -0.237 32.319 32.500 0.092 0.000 0.722 193 K HN 0.176 nan 8.250 nan 0.000 0.446 194 F N 2.179 122.127 119.950 -0.003 0.000 2.259 194 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 194 F C 1.939 177.746 175.800 0.013 0.000 1.088 194 F CA 1.263 59.261 58.000 -0.004 0.000 1.358 194 F CB 0.070 39.043 39.000 -0.045 0.000 1.040 194 F HN 0.023 nan 8.300 nan 0.000 0.505 195 D N 0.107 120.579 120.400 0.120 0.000 2.277 195 D HA -0.135 4.503 4.640 -0.002 0.000 0.208 195 D C 1.715 177.993 176.300 -0.036 0.000 0.962 195 D CA 0.835 54.860 54.000 0.043 0.000 0.865 195 D CB 0.053 40.908 40.800 0.091 0.000 0.939 195 D HN 0.503 nan 8.370 nan 0.000 0.510 196 E N 0.080 120.269 120.200 -0.019 0.000 2.106 196 E HA -0.095 4.253 4.350 -0.002 0.000 0.192 196 E C 2.216 178.738 176.600 -0.130 0.000 0.984 196 E CA 0.778 57.163 56.400 -0.025 0.000 0.806 196 E CB 0.066 29.797 29.700 0.051 0.000 0.750 196 E HN 0.108 nan 8.360 nan 0.000 0.458 197 S N 1.147 116.742 115.700 -0.175 0.000 2.383 197 S HA -0.123 4.345 4.470 -0.002 0.000 0.227 197 S C 1.755 176.269 174.600 -0.143 0.000 1.026 197 S CA 0.995 59.058 58.200 -0.227 0.000 0.981 197 S CB -0.074 63.027 63.200 -0.165 0.000 0.818 197 S HN 0.208 nan 8.310 nan 0.000 0.472 198 K N 1.048 121.309 120.400 -0.232 0.000 2.097 198 K HA -0.057 4.262 4.320 -0.002 0.000 0.206 198 K C 2.051 178.546 176.600 -0.176 0.000 1.049 198 K CA 0.976 57.131 56.287 -0.220 0.000 0.933 198 K CB -0.118 32.284 32.500 -0.164 0.000 0.717 198 K HN 0.262 nan 8.250 nan 0.000 0.442 199 E N 1.037 121.163 120.200 -0.123 0.000 2.051 199 E HA -0.153 4.195 4.350 -0.002 0.000 0.192 199 E C 2.114 178.654 176.600 -0.101 0.000 0.991 199 E CA 0.905 57.257 56.400 -0.079 0.000 0.799 199 E CB -0.161 29.513 29.700 -0.042 0.000 0.748 199 E HN 0.231 nan 8.360 nan 0.000 0.449 200 I N 1.326 121.810 120.570 -0.142 0.000 2.163 200 I HA -0.237 3.931 4.170 -0.002 0.000 0.243 200 I C 2.473 178.502 176.117 -0.146 0.000 1.085 200 I CA 1.166 62.396 61.300 -0.117 0.000 1.347 200 I CB -1.548 36.298 38.000 -0.258 0.000 1.044 200 I HN -0.045 nan 8.210 nan 0.000 0.408 201 A N 0.614 123.229 122.820 -0.342 0.000 1.883 201 A HA -0.225 4.093 4.320 -0.002 0.000 0.217 201 A C 2.263 179.581 177.584 -0.442 0.000 1.186 201 A CA 1.819 53.429 52.037 -0.711 0.000 0.624 201 A CB -0.711 17.610 19.000 -1.132 0.000 0.822 201 A HN 0.503 nan 8.150 nan 0.000 0.444 202 E N -0.780 119.222 120.200 -0.330 0.000 2.208 202 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 202 E C 2.181 178.621 176.600 -0.267 0.000 0.988 202 E CA 0.869 57.070 56.400 -0.332 0.000 0.828 202 E CB -0.100 29.502 29.700 -0.164 0.000 0.763 202 E HN 0.582 nan 8.360 nan 0.000 0.478 203 S N 0.166 115.814 115.700 -0.086 0.000 2.383 203 S HA -0.110 4.358 4.470 -0.002 0.000 0.227 203 S C 2.068 176.662 174.600 -0.011 0.000 1.026 203 S CA 1.226 59.452 58.200 0.045 0.000 0.981 203 S CB -0.006 63.215 63.200 0.035 0.000 0.818 203 S HN 0.102 nan 8.310 nan 0.000 0.472 204 S N 1.418 117.064 115.700 -0.090 0.000 2.383 204 S HA -0.062 4.406 4.470 -0.002 0.000 0.227 204 S C 1.808 176.330 174.600 -0.130 0.000 1.026 204 S CA 1.432 59.586 58.200 -0.077 0.000 0.981 204 S CB -0.430 62.727 63.200 -0.072 0.000 0.818 204 S HN 0.680 nan 8.310 nan 0.000 0.472 205 M N 0.721 120.155 119.600 -0.276 0.000 2.065 205 M HA -0.153 4.325 4.480 -0.002 0.000 0.259 205 M C 1.460 177.595 176.300 -0.274 0.000 1.071 205 M CA 1.900 56.984 55.300 -0.361 0.000 1.109 205 M CB -0.328 31.900 32.600 -0.620 0.000 1.313 205 M HN 0.257 nan 8.290 nan 0.000 0.408 206 F N 0.982 120.906 119.950 -0.044 0.000 2.216 206 F HA -0.139 4.386 4.527 -0.003 0.000 0.300 206 F C 2.187 177.972 175.800 -0.024 0.000 1.085 206 F CA 1.033 59.014 58.000 -0.031 0.000 1.326 206 F CB -1.412 37.570 39.000 -0.031 0.000 1.027 206 F HN 0.313 nan 8.300 nan 0.000 0.497 207 N N 0.326 119.101 118.700 0.125 0.000 2.244 207 N HA -0.098 4.640 4.740 -0.002 0.000 0.183 207 N C 1.935 177.468 175.510 0.039 0.000 1.016 207 N CA 0.927 54.020 53.050 0.071 0.000 0.866 207 N CB -0.412 38.101 38.487 0.043 0.000 0.980 207 N HN 0.295 nan 8.380 nan 0.000 0.430 208 L N 0.040 121.270 121.223 0.012 0.000 2.270 208 L HA 0.062 4.401 4.340 -0.002 0.000 0.210 208 L C 1.997 178.876 176.870 0.014 0.000 1.104 208 L CA 0.325 55.164 54.840 -0.000 0.000 0.804 208 L CB -0.139 41.903 42.059 -0.028 0.000 0.937 208 L HN 0.089 nan 8.230 nan 0.000 0.450 209 L N -0.522 120.721 121.223 0.033 0.000 2.044 209 L HA -0.148 4.190 4.340 -0.002 0.000 0.205 209 L C 2.307 179.210 176.870 0.055 0.000 1.075 209 L CA 1.226 56.096 54.840 0.051 0.000 0.747 209 L CB -0.440 41.676 42.059 0.094 0.000 0.903 209 L HN 0.243 nan 8.230 nan 0.000 0.435 210 E N -0.194 120.046 120.200 0.066 0.000 2.268 210 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 210 E C 2.081 178.702 176.600 0.035 0.000 0.995 210 E CA 0.893 57.322 56.400 0.049 0.000 0.836 210 E CB -0.068 29.662 29.700 0.049 0.000 0.763 210 E HN 0.449 nan 8.360 nan 0.000 0.491 211 M N 0.610 120.229 119.600 0.032 0.000 2.492 211 M HA -0.101 4.377 4.480 -0.002 0.000 0.262 211 M C 1.384 177.698 176.300 0.024 0.000 1.090 211 M CA 1.066 56.380 55.300 0.023 0.000 1.110 211 M CB 0.240 32.850 32.600 0.017 0.000 1.407 211 M HN -0.044 nan 8.290 nan 0.000 0.470 212 D N 0.688 121.104 120.400 0.026 0.000 2.077 212 D HA -0.220 4.419 4.640 -0.002 0.000 0.193 212 D C 1.823 178.140 176.300 0.029 0.000 0.989 212 D CA 1.712 55.728 54.000 0.026 0.000 0.831 212 D CB -0.109 40.705 40.800 0.025 0.000 0.979 212 D HN 0.465 nan 8.370 nan 0.000 0.449 213 I N 0.326 120.913 120.570 0.029 0.000 2.286 213 I HA -0.218 3.950 4.170 -0.002 0.000 0.248 213 I C 1.757 177.894 176.117 0.034 0.000 1.115 213 I CA 1.202 62.520 61.300 0.030 0.000 1.392 213 I CB -0.103 37.913 38.000 0.026 0.000 1.065 213 I HN 0.113 nan 8.210 nan 0.000 0.418 214 E N 0.568 120.787 120.200 0.031 0.000 2.058 214 E HA -0.313 4.035 4.350 -0.002 0.000 0.194 214 E C 2.088 178.713 176.600 0.043 0.000 0.997 214 E CA 1.568 57.988 56.400 0.033 0.000 0.801 214 E CB -0.421 29.295 29.700 0.026 0.000 0.746 214 E HN 0.693 nan 8.360 nan 0.000 0.450 215 Q N 0.257 120.081 119.800 0.041 0.000 2.291 215 Q HA -0.083 4.255 4.340 -0.002 0.000 0.206 215 Q C 2.228 178.276 176.000 0.079 0.000 0.976 215 Q CA 0.843 56.677 55.803 0.052 0.000 0.875 215 Q CB 0.107 28.870 28.738 0.041 0.000 0.927 215 Q HN 0.111 nan 8.270 nan 0.000 0.450 216 V N -0.492 119.460 119.914 0.065 0.000 2.649 216 V HA -0.135 3.984 4.120 -0.002 0.000 0.248 216 V C 1.969 178.106 176.094 0.072 0.000 1.054 216 V CA 1.411 63.750 62.300 0.065 0.000 1.073 216 V CB -0.028 31.822 31.823 0.045 0.000 0.699 216 V HN 0.220 nan 8.190 nan 0.000 0.463 217 S N -0.199 115.541 115.700 0.067 0.000 2.406 217 S HA -0.192 4.276 4.470 -0.002 0.000 0.228 217 S C 2.000 176.658 174.600 0.098 0.000 1.020 217 S CA 1.227 59.467 58.200 0.067 0.000 0.965 217 S CB -0.189 63.043 63.200 0.053 0.000 0.798 217 S HN 0.679 nan 8.310 nan 0.000 0.488 218 Q N 0.800 120.681 119.800 0.136 0.000 2.084 218 Q HA 0.005 4.344 4.340 -0.002 0.000 0.202 218 Q C 2.113 178.310 176.000 0.329 0.000 0.978 218 Q CA 1.004 56.949 55.803 0.237 0.000 0.844 218 Q CB -0.395 28.469 28.738 0.209 0.000 0.898 218 Q HN 0.441 nan 8.270 nan 0.000 0.426 219 L N 0.363 121.746 121.223 0.266 0.000 2.079 219 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 219 L C 2.652 179.519 176.870 -0.006 0.000 1.081 219 L CA 0.957 55.874 54.840 0.128 0.000 0.752 219 L CB -0.429 41.697 42.059 0.110 0.000 0.896 219 L HN 0.247 nan 8.230 nan 0.000 0.433 220 S N -0.396 115.327 115.700 0.037 0.000 2.368 220 S HA -0.190 4.279 4.470 -0.002 0.000 0.225 220 S C 2.138 176.740 174.600 0.004 0.000 1.030 220 S CA 1.251 59.460 58.200 0.014 0.000 0.999 220 S CB -0.071 63.147 63.200 0.030 0.000 0.844 220 S HN 0.464 nan 8.310 nan 0.000 0.459 221 A N 1.474 124.316 122.820 0.036 0.000 1.940 221 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 221 A C 2.135 179.705 177.584 -0.024 0.000 1.176 221 A CA 1.736 53.797 52.037 0.040 0.000 0.631 221 A CB -0.905 18.157 19.000 0.103 0.000 0.814 221 A HN 0.594 nan 8.150 nan 0.000 0.446 222 L N 0.724 121.856 121.223 -0.152 0.000 1.989 222 L HA -0.159 4.180 4.340 -0.002 0.000 0.211 222 L C 2.500 179.265 176.870 -0.175 0.000 1.071 222 L CA 2.830 57.458 54.840 -0.352 0.000 0.749 222 L CB -0.768 40.736 42.059 -0.925 0.000 0.890 222 L HN 0.391 nan 8.230 nan 0.000 0.431 223 V N -3.201 116.634 119.914 -0.132 0.000 2.667 223 V HA -0.154 3.964 4.120 -0.002 0.000 0.252 223 V C 2.393 178.488 176.094 0.002 0.000 1.065 223 V CA 1.280 63.549 62.300 -0.052 0.000 1.083 223 V CB -1.042 30.753 31.823 -0.047 0.000 0.692 223 V HN 0.542 nan 8.190 nan 0.000 0.468 224 Q N 1.102 120.902 119.800 -0.000 0.000 2.079 224 Q HA -0.027 4.311 4.340 -0.002 0.000 0.200 224 Q C 2.504 178.528 176.000 0.040 0.000 0.974 224 Q CA 2.196 58.013 55.803 0.023 0.000 0.840 224 Q CB -0.681 28.070 28.738 0.021 0.000 0.898 224 Q HN 0.742 nan 8.270 nan 0.000 0.430 225 A N 0.992 123.831 122.820 0.031 0.000 1.902 225 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 225 A C 2.092 179.727 177.584 0.086 0.000 1.181 225 A CA 1.463 53.528 52.037 0.046 0.000 0.623 225 A CB -0.466 18.549 19.000 0.025 0.000 0.818 225 A HN 0.393 nan 8.150 nan 0.000 0.443 226 Q N -1.075 118.785 119.800 0.099 0.000 2.079 226 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 226 Q C 2.103 178.268 176.000 0.275 0.000 0.974 226 Q CA 1.365 57.291 55.803 0.204 0.000 0.840 226 Q CB -0.367 28.502 28.738 0.217 0.000 0.898 226 Q HN 0.576 nan 8.270 nan 0.000 0.430 227 L N 1.373 122.704 121.223 0.181 0.000 1.989 227 L HA -0.225 4.114 4.340 -0.002 0.000 0.211 227 L C 2.196 179.141 176.870 0.125 0.000 1.071 227 L CA 2.082 57.014 54.840 0.154 0.000 0.749 227 L CB -0.546 41.562 42.059 0.083 0.000 0.890 227 L HN 0.094 nan 8.230 nan 0.000 0.431 228 E N -1.365 118.894 120.200 0.098 0.000 2.085 228 E HA -0.309 4.040 4.350 -0.002 0.000 0.194 228 E C 2.145 178.789 176.600 0.074 0.000 0.994 228 E CA 1.772 58.215 56.400 0.072 0.000 0.801 228 E CB -0.616 29.122 29.700 0.064 0.000 0.743 228 E HN 0.659 nan 8.360 nan 0.000 0.453 229 Y N 0.313 120.590 120.300 -0.039 0.000 2.145 229 Y HA -0.231 4.318 4.550 -0.002 0.000 0.286 229 Y C 2.256 178.077 175.900 -0.131 0.000 1.145 229 Y CA 2.311 60.343 58.100 -0.114 0.000 1.148 229 Y CB -0.562 37.779 38.460 -0.199 0.000 0.981 229 Y HN 0.207 nan 8.280 nan 0.000 0.507 230 H N 0.484 119.423 119.070 -0.219 0.000 2.357 230 H HA -0.091 4.464 4.556 -0.002 0.000 0.301 230 H C 2.157 177.361 175.328 -0.206 0.000 1.082 230 H CA 1.704 57.562 56.048 -0.316 0.000 1.342 230 H CB -0.062 29.646 29.762 -0.091 0.000 1.389 230 H HN 0.404 nan 8.280 nan 0.000 0.511 231 K N 0.699 121.101 120.400 0.004 0.000 2.032 231 K HA -0.163 4.156 4.320 -0.002 0.000 0.209 231 K C 2.292 178.862 176.600 -0.049 0.000 1.048 231 K CA 1.293 57.574 56.287 -0.010 0.000 0.927 231 K CB -0.013 32.492 32.500 0.009 0.000 0.712 231 K HN 0.397 nan 8.250 nan 0.000 0.441 232 Q N -0.127 119.627 119.800 -0.076 0.000 2.079 232 Q HA -0.121 4.217 4.340 -0.002 0.000 0.200 232 Q C 2.202 178.136 176.000 -0.111 0.000 0.974 232 Q CA 1.269 57.028 55.803 -0.073 0.000 0.840 232 Q CB -0.153 28.555 28.738 -0.051 0.000 0.898 232 Q HN 0.330 nan 8.270 nan 0.000 0.430 233 A N 0.578 123.267 122.820 -0.219 0.000 1.908 233 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 233 A C 2.358 179.879 177.584 -0.105 0.000 1.181 233 A CA 1.476 53.384 52.037 -0.216 0.000 0.627 233 A CB -0.812 17.952 19.000 -0.394 0.000 0.818 233 A HN 0.215 nan 8.150 nan 0.000 0.445 234 V N 0.061 119.928 119.914 -0.079 0.000 2.332 234 V HA -0.280 3.838 4.120 -0.002 0.000 0.248 234 V C 2.757 178.832 176.094 -0.032 0.000 1.055 234 V CA 2.133 64.409 62.300 -0.040 0.000 1.038 234 V CB -0.714 31.093 31.823 -0.026 0.000 0.651 234 V HN 0.564 nan 8.190 nan 0.000 0.450 235 Q N -0.606 119.174 119.800 -0.033 0.000 2.119 235 Q HA -0.077 4.262 4.340 -0.002 0.000 0.201 235 Q C 2.209 178.197 176.000 -0.021 0.000 0.972 235 Q CA 1.632 57.422 55.803 -0.023 0.000 0.847 235 Q CB -0.316 28.410 28.738 -0.020 0.000 0.903 235 Q HN 0.615 nan 8.270 nan 0.000 0.433 236 I N 0.342 120.895 120.570 -0.028 0.000 2.163 236 I HA -0.273 3.896 4.170 -0.002 0.000 0.240 236 I C 2.239 178.347 176.117 -0.015 0.000 1.081 236 I CA 1.006 62.293 61.300 -0.021 0.000 1.353 236 I CB -0.353 37.632 38.000 -0.026 0.000 1.054 236 I HN 0.113 nan 8.210 nan 0.000 0.407 237 L N 0.098 121.310 121.223 -0.018 0.000 2.141 237 L HA -0.205 4.133 4.340 -0.002 0.000 0.209 237 L C 2.631 179.498 176.870 -0.006 0.000 1.094 237 L CA 0.927 55.761 54.840 -0.010 0.000 0.763 237 L CB -0.557 41.496 42.059 -0.011 0.000 0.908 237 L HN 0.276 nan 8.230 nan 0.000 0.437 238 Q N 0.495 120.290 119.800 -0.009 0.000 2.084 238 Q HA -0.230 4.108 4.340 -0.002 0.000 0.202 238 Q C 2.151 178.149 176.000 -0.003 0.000 0.978 238 Q CA 1.764 57.564 55.803 -0.006 0.000 0.844 238 Q CB -0.078 28.655 28.738 -0.008 0.000 0.898 238 Q HN 0.498 nan 8.270 nan 0.000 0.426 239 Q N -0.924 118.874 119.800 -0.004 0.000 2.046 239 Q HA -0.085 4.254 4.340 -0.002 0.000 0.200 239 Q C 2.162 178.162 176.000 0.001 0.000 0.975 239 Q CA 1.516 57.318 55.803 -0.002 0.000 0.836 239 Q CB -0.284 28.452 28.738 -0.003 0.000 0.896 239 Q HN 0.332 nan 8.270 nan 0.000 0.428 240 V N 0.462 120.377 119.914 0.001 0.000 2.515 240 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 240 V C 2.271 178.370 176.094 0.008 0.000 1.058 240 V CA 2.204 64.507 62.300 0.005 0.000 1.064 240 V CB -0.317 31.509 31.823 0.006 0.000 0.675 240 V HN 0.457 nan 8.190 nan 0.000 0.461 241 T N -0.818 113.740 114.554 0.007 0.000 2.684 241 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 241 T C 1.823 176.529 174.700 0.009 0.000 1.036 241 T CA 2.152 64.257 62.100 0.009 0.000 1.148 241 T CB -0.174 68.697 68.868 0.005 0.000 0.863 241 T HN 0.346 nan 8.240 nan 0.000 0.436 242 V N 1.305 121.223 119.914 0.006 0.000 2.343 242 V HA -0.100 4.019 4.120 -0.002 0.000 0.247 242 V C 2.703 178.802 176.094 0.008 0.000 1.051 242 V CA 1.986 64.290 62.300 0.006 0.000 1.036 242 V CB -0.586 31.239 31.823 0.004 0.000 0.654 242 V HN 0.329 nan 8.190 nan 0.000 0.451 243 R N 0.190 120.695 120.500 0.009 0.000 2.105 243 R HA -0.128 4.210 4.340 -0.002 0.000 0.239 243 R C 2.012 178.321 176.300 0.015 0.000 1.135 243 R CA 1.793 57.899 56.100 0.010 0.000 0.967 243 R CB -0.674 29.631 30.300 0.009 0.000 0.861 243 R HN 0.496 nan 8.270 nan 0.000 0.442 244 L N 0.016 121.250 121.223 0.018 0.000 2.072 244 L HA -0.086 4.253 4.340 -0.002 0.000 0.205 244 L C 2.180 179.063 176.870 0.022 0.000 1.079 244 L CA 1.056 55.911 54.840 0.025 0.000 0.752 244 L CB -0.469 41.607 42.059 0.029 0.000 0.906 244 L HN 0.178 nan 8.230 nan 0.000 0.436 245 E N 0.207 120.416 120.200 0.016 0.000 2.153 245 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 245 E C 1.920 178.528 176.600 0.012 0.000 0.988 245 E CA 1.199 57.607 56.400 0.013 0.000 0.811 245 E CB -0.037 29.669 29.700 0.009 0.000 0.746 245 E HN 0.554 nan 8.360 nan 0.000 0.466 246 E N 0.934 121.141 120.200 0.012 0.000 2.106 246 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 246 E C 2.115 178.723 176.600 0.015 0.000 0.984 246 E CA 0.592 56.999 56.400 0.012 0.000 0.806 246 E CB 0.100 29.806 29.700 0.010 0.000 0.750 246 E HN 0.055 nan 8.360 nan 0.000 0.458 247 R N 0.225 120.737 120.500 0.019 0.000 2.083 247 R HA -0.120 4.219 4.340 -0.002 0.000 0.237 247 R C 2.490 178.804 176.300 0.024 0.000 1.137 247 R CA 1.745 57.860 56.100 0.025 0.000 0.951 247 R CB -0.349 29.972 30.300 0.035 0.000 0.851 247 R HN 0.342 nan 8.270 nan 0.000 0.434 248 I N 0.175 120.758 120.570 0.022 0.000 2.286 248 I HA -0.264 3.904 4.170 -0.002 0.000 0.248 248 I C 2.519 178.643 176.117 0.012 0.000 1.115 248 I CA 1.188 62.498 61.300 0.017 0.000 1.392 248 I CB -0.295 37.713 38.000 0.014 0.000 1.065 248 I HN 0.131 nan 8.210 nan 0.000 0.418 249 R N 0.503 121.010 120.500 0.011 0.000 2.105 249 R HA -0.168 4.170 4.340 -0.002 0.000 0.239 249 R C 2.196 178.501 176.300 0.009 0.000 1.135 249 R CA 1.197 57.302 56.100 0.008 0.000 0.967 249 R CB -0.146 30.158 30.300 0.008 0.000 0.861 249 R HN 0.454 nan 8.270 nan 0.000 0.442 250 Q N -0.373 119.434 119.800 0.011 0.000 2.376 250 Q HA 0.187 4.526 4.340 -0.002 0.000 0.206 250 Q C 1.019 177.026 176.000 0.013 0.000 0.921 250 Q CA 0.404 56.214 55.803 0.011 0.000 0.911 250 Q CB -0.054 28.691 28.738 0.012 0.000 1.032 250 Q HN 0.189 nan 8.270 nan 0.000 0.510 251 A N 0.000 122.829 122.820 0.016 0.000 2.254 251 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 251 A CA 0.000 52.047 52.037 0.017 0.000 0.836 251 A CB 0.000 19.011 19.000 0.019 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486