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 3caz_1_B DATA FIRST_RESID 12 DATA SEQUENCE SSNXEVEHWX TSLKEVEKVL DSVEPKLTSS GTKWRVVAQH IKDICSDLNQ DATA SEQUENCE IFNKEDPRYE VVQAGASAAH DFDVRYLDIH KHGREIARLL EKIQKYRQEI DATA SEQUENCE EEIKKEYKET DKYRERYDHY KVKLDNLEKK NKDQERIERN QQKFKDAEAA DATA SEQUENCE YSSVCADLIQ KXETVWKKHV SIFAEAASAV WSTQLQYAKA LEAAANPIVP DATA SEQUENCE YLQQEEQEEE 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.643 174.600 0.072 0.000 1.055 12 S CA 0.000 58.242 58.200 0.070 0.000 1.107 12 S CB 0.000 63.249 63.200 0.082 0.000 0.593 13 S N 2.111 117.861 115.700 0.084 0.000 2.837 13 S HA 0.607 5.078 4.470 0.002 0.000 0.314 13 S C -0.086 174.599 174.600 0.142 0.000 1.098 13 S CA -0.954 57.314 58.200 0.114 0.000 0.903 13 S CB 0.684 63.965 63.200 0.136 0.000 1.310 13 S HN 0.719 nan 8.310 nan 0.000 0.581 17 V N 1.461 121.486 119.914 0.184 0.000 2.379 17 V HA -0.070 4.052 4.120 0.002 0.000 0.243 17 V C 2.072 178.271 176.094 0.175 0.000 1.035 17 V CA 1.771 64.180 62.300 0.182 0.000 1.035 17 V CB -0.147 31.769 31.823 0.155 0.000 0.673 17 V HN 0.188 nan 8.190 nan 0.000 0.457 18 E N -0.297 120.002 120.200 0.164 0.000 2.110 18 E HA -0.293 4.058 4.350 0.002 0.000 0.193 18 E C 2.086 178.696 176.600 0.017 0.000 0.988 18 E CA 1.683 58.125 56.400 0.070 0.000 0.804 18 E CB -0.235 29.536 29.700 0.118 0.000 0.745 18 E HN 0.768 nan 8.360 nan 0.000 0.458 19 H N -0.347 118.712 119.070 -0.018 0.000 2.289 19 H HA -0.158 4.399 4.556 0.002 0.000 0.296 19 H C 0.404 175.598 175.328 -0.224 0.000 1.091 19 H CA 1.562 57.524 56.048 -0.143 0.000 1.274 19 H CB -0.089 29.550 29.762 -0.206 0.000 1.364 19 H HN 0.018 nan 8.280 nan 0.000 0.490 23 S N 1.656 117.176 115.700 -0.299 0.000 2.383 23 S HA 0.035 4.506 4.470 0.002 0.000 0.229 23 S C 1.882 176.554 174.600 0.121 0.000 1.030 23 S CA 1.187 59.252 58.200 -0.225 0.000 1.002 23 S CB -0.376 62.395 63.200 -0.716 0.000 0.829 23 S HN 0.328 nan 8.310 nan 0.000 0.467 24 L N 0.764 122.052 121.223 0.108 0.000 2.072 24 L HA -0.050 4.291 4.340 0.002 0.000 0.205 24 L C 2.472 179.357 176.870 0.024 0.000 1.079 24 L CA 1.072 55.992 54.840 0.133 0.000 0.752 24 L CB -0.433 41.691 42.059 0.109 0.000 0.906 24 L HN 0.204 nan 8.230 nan 0.000 0.436 25 K N 0.256 120.643 120.400 -0.021 0.000 2.089 25 K HA -0.249 4.073 4.320 0.002 0.000 0.210 25 K C 1.979 178.572 176.600 -0.012 0.000 1.048 25 K CA 1.833 58.100 56.287 -0.033 0.000 0.926 25 K CB -0.122 32.346 32.500 -0.053 0.000 0.714 25 K HN 0.396 nan 8.250 nan 0.000 0.448 26 E N 0.150 120.350 120.200 0.001 0.000 2.051 26 E HA -0.172 4.179 4.350 0.002 0.000 0.192 26 E C 2.048 178.670 176.600 0.037 0.000 0.991 26 E CA 1.243 57.655 56.400 0.020 0.000 0.799 26 E CB -0.067 29.651 29.700 0.030 0.000 0.748 26 E HN 0.033 nan 8.360 nan 0.000 0.449 27 V N 1.593 121.529 119.914 0.037 0.000 2.380 27 V HA -0.297 3.824 4.120 0.002 0.000 0.251 27 V C 2.341 178.466 176.094 0.051 0.000 1.063 27 V CA 2.077 64.384 62.300 0.010 0.000 1.055 27 V CB -0.453 31.317 31.823 -0.088 0.000 0.657 27 V HN 0.311 nan 8.190 nan 0.000 0.455 28 E N 0.088 120.287 120.200 -0.000 0.000 2.072 28 E HA -0.276 4.075 4.350 0.002 0.000 0.191 28 E C 2.320 178.931 176.600 0.017 0.000 0.985 28 E CA 1.430 57.822 56.400 -0.012 0.000 0.801 28 E CB -0.087 29.588 29.700 -0.042 0.000 0.750 28 E HN 0.561 nan 8.360 nan 0.000 0.452 29 K N 0.143 120.553 120.400 0.017 0.000 2.113 29 K HA -0.164 4.157 4.320 0.002 0.000 0.208 29 K C 1.993 178.607 176.600 0.024 0.000 1.047 29 K CA 1.408 57.704 56.287 0.016 0.000 0.928 29 K CB -0.010 32.497 32.500 0.012 0.000 0.716 29 K HN 0.019 nan 8.250 nan 0.000 0.446 30 V N 1.541 121.483 119.914 0.048 0.000 2.261 30 V HA -0.279 3.842 4.120 0.002 0.000 0.246 30 V C 2.299 178.416 176.094 0.038 0.000 1.047 30 V CA 1.805 64.130 62.300 0.042 0.000 1.015 30 V CB -0.397 31.494 31.823 0.113 0.000 0.642 30 V HN 0.351 nan 8.190 nan 0.000 0.446 31 L N -0.076 121.205 121.223 0.097 0.000 2.042 31 L HA -0.218 4.123 4.340 0.002 0.000 0.210 31 L C 2.256 179.153 176.870 0.045 0.000 1.076 31 L CA 1.694 56.592 54.840 0.096 0.000 0.749 31 L CB -0.817 41.311 42.059 0.115 0.000 0.893 31 L HN 0.376 nan 8.230 nan 0.000 0.432 32 D N -1.187 119.231 120.400 0.029 0.000 2.312 32 D HA -0.118 4.523 4.640 0.002 0.000 0.211 32 D C 2.290 178.596 176.300 0.010 0.000 0.964 32 D CA 0.846 54.856 54.000 0.017 0.000 0.877 32 D CB 0.232 41.038 40.800 0.011 0.000 0.924 32 D HN 0.106 nan 8.370 nan 0.000 0.515 33 S N -0.672 115.030 115.700 0.004 0.000 2.421 33 S HA -0.017 4.454 4.470 0.002 0.000 0.224 33 S C 1.894 176.487 174.600 -0.012 0.000 1.035 33 S CA 0.278 58.474 58.200 -0.007 0.000 0.953 33 S CB 0.195 63.386 63.200 -0.015 0.000 0.810 33 S HN 0.003 nan 8.310 nan 0.000 0.497 34 V N 1.572 121.475 119.914 -0.018 0.000 2.725 34 V HA 0.053 4.174 4.120 0.002 0.000 0.247 34 V C 2.409 178.502 176.094 -0.001 0.000 1.058 34 V CA 1.040 63.325 62.300 -0.025 0.000 1.080 34 V CB -0.526 31.262 31.823 -0.058 0.000 0.713 34 V HN 0.446 nan 8.190 nan 0.000 0.465 35 E N 0.840 121.048 120.200 0.013 0.000 2.049 35 E HA -0.207 4.144 4.350 0.002 0.000 0.198 35 E C -0.146 176.466 176.600 0.020 0.000 1.007 35 E CA 2.127 58.541 56.400 0.023 0.000 0.809 35 E CB -0.923 28.795 29.700 0.030 0.000 0.749 35 E HN 0.497 nan 8.360 nan 0.000 0.450 36 P HA -0.151 nan 4.420 nan 0.000 0.218 36 P C 0.991 178.302 177.300 0.018 0.000 1.149 36 P CA 1.405 64.515 63.100 0.017 0.000 0.817 36 P CB -0.087 31.620 31.700 0.011 0.000 0.785 37 K N -0.206 120.200 120.400 0.010 0.000 2.026 37 K HA -0.082 4.239 4.320 0.002 0.000 0.208 37 K C 2.389 179.002 176.600 0.021 0.000 1.048 37 K CA 1.143 57.435 56.287 0.008 0.000 0.929 37 K CB -0.707 31.789 32.500 -0.006 0.000 0.713 37 K HN 0.141 nan 8.250 nan 0.000 0.439 38 L N 0.803 122.039 121.223 0.022 0.000 2.042 38 L HA -0.209 4.132 4.340 0.002 0.000 0.210 38 L C 2.371 179.273 176.870 0.053 0.000 1.076 38 L CA 1.540 56.401 54.840 0.033 0.000 0.749 38 L CB -0.772 41.304 42.059 0.028 0.000 0.893 38 L HN 0.294 nan 8.230 nan 0.000 0.432 39 T N -1.810 112.774 114.554 0.049 0.000 2.915 39 T HA -0.114 4.237 4.350 0.002 0.000 0.269 39 T C 1.753 176.507 174.700 0.090 0.000 1.071 39 T CA 1.285 63.422 62.100 0.062 0.000 1.132 39 T CB -0.259 68.637 68.868 0.047 0.000 0.878 39 T HN 0.477 nan 8.240 nan 0.000 0.479 40 S N 1.408 117.154 115.700 0.077 0.000 2.577 40 S HA 0.116 4.587 4.470 0.002 0.000 0.219 40 S C 2.033 176.695 174.600 0.103 0.000 0.962 40 S CA 0.341 58.590 58.200 0.082 0.000 0.921 40 S CB -0.289 62.939 63.200 0.047 0.000 0.789 40 S HN 0.528 nan 8.310 nan 0.000 0.497 41 S N 2.085 117.861 115.700 0.127 0.000 2.368 41 S HA -0.015 4.456 4.470 0.002 0.000 0.225 41 S C 2.012 176.776 174.600 0.272 0.000 1.030 41 S CA 1.235 59.537 58.200 0.169 0.000 0.999 41 S CB -1.347 61.943 63.200 0.150 0.000 0.844 41 S HN 0.609 nan 8.310 nan 0.000 0.459 42 G N 0.527 109.506 108.800 0.299 0.000 2.484 42 G HA2 -0.022 3.939 3.960 0.002 0.000 0.218 42 G HA3 -0.022 3.939 3.960 0.002 0.000 0.218 42 G C 1.397 176.382 174.900 0.142 0.000 1.130 42 G CA 1.109 46.404 45.100 0.325 0.000 0.784 42 G HN 0.572 nan 8.290 nan 0.000 0.543 43 T N 1.401 116.019 114.554 0.107 0.000 2.746 43 T HA -0.078 4.273 4.350 0.002 0.000 0.267 43 T C 2.385 177.076 174.700 -0.016 0.000 1.039 43 T CA 1.203 63.322 62.100 0.032 0.000 1.142 43 T CB -0.073 68.819 68.868 0.040 0.000 0.866 43 T HN 0.245 nan 8.240 nan 0.000 0.444 44 K N 0.322 120.726 120.400 0.007 0.000 2.057 44 K HA -0.103 4.218 4.320 0.002 0.000 0.207 44 K C 1.977 178.450 176.600 -0.211 0.000 1.049 44 K CA 1.143 57.369 56.287 -0.102 0.000 0.931 44 K CB -0.486 31.949 32.500 -0.109 0.000 0.714 44 K HN 0.485 nan 8.250 nan 0.000 0.440 45 W N 1.757 122.886 121.300 -0.285 0.000 2.436 45 W HA 0.030 4.691 4.660 0.002 0.000 0.284 45 W C 2.469 178.648 176.519 -0.568 0.000 1.225 45 W CA 0.251 57.347 57.345 -0.415 0.000 1.271 45 W CB -0.203 28.822 29.460 -0.726 0.000 1.114 45 W HN 0.036 nan 8.180 nan 0.000 0.559 46 R N 0.919 121.138 120.500 -0.468 0.000 2.112 46 R HA -0.203 4.138 4.340 0.002 0.000 0.242 46 R C 1.771 177.877 176.300 -0.324 0.000 1.137 46 R CA 2.257 57.971 56.100 -0.643 0.000 0.944 46 R CB -1.105 29.023 30.300 -0.287 0.000 0.857 46 R HN 0.169 nan 8.270 nan 0.000 0.435 47 V N 0.449 120.241 119.914 -0.204 0.000 2.324 47 V HA -0.265 3.857 4.120 0.002 0.000 0.250 47 V C 2.661 178.693 176.094 -0.104 0.000 1.060 47 V CA 2.005 64.222 62.300 -0.139 0.000 1.042 47 V CB -0.745 30.987 31.823 -0.152 0.000 0.650 47 V HN 0.099 nan 8.190 nan 0.000 0.450 48 V N 0.339 120.170 119.914 -0.139 0.000 2.261 48 V HA -0.241 3.880 4.120 0.002 0.000 0.246 48 V C 2.791 178.936 176.094 0.086 0.000 1.047 48 V CA 2.049 64.312 62.300 -0.062 0.000 1.015 48 V CB -1.300 30.427 31.823 -0.160 0.000 0.642 48 V HN 0.556 nan 8.190 nan 0.000 0.446 49 A N -0.252 122.647 122.820 0.131 0.000 1.873 49 A HA -0.355 3.967 4.320 0.002 0.000 0.218 49 A C 2.203 179.848 177.584 0.101 0.000 1.193 49 A CA 2.535 54.710 52.037 0.230 0.000 0.629 49 A CB -0.718 18.220 19.000 -0.104 0.000 0.826 49 A HN 0.542 nan 8.150 nan 0.000 0.447 50 Q N -0.914 118.890 119.800 0.007 0.000 2.170 50 Q HA -0.203 4.139 4.340 0.002 0.000 0.203 50 Q C 1.912 177.949 176.000 0.061 0.000 0.976 50 Q CA 2.139 57.955 55.803 0.022 0.000 0.858 50 Q CB -0.558 28.175 28.738 -0.009 0.000 0.907 50 Q HN 0.864 nan 8.270 nan 0.000 0.433 51 H N -0.610 118.441 119.070 -0.032 0.000 2.357 51 H HA -0.068 4.489 4.556 0.002 0.000 0.301 51 H C 1.809 177.127 175.328 -0.017 0.000 1.082 51 H CA 1.622 57.650 56.048 -0.033 0.000 1.342 51 H CB 0.134 29.861 29.762 -0.058 0.000 1.389 51 H HN 0.340 nan 8.280 nan 0.000 0.511 52 I N 0.667 121.229 120.570 -0.014 0.000 2.202 52 I HA -0.229 3.942 4.170 0.002 0.000 0.242 52 I C 2.775 178.868 176.117 -0.039 0.000 1.091 52 I CA 0.920 62.184 61.300 -0.060 0.000 1.368 52 I CB -0.274 37.726 38.000 0.001 0.000 1.058 52 I HN 0.152 nan 8.210 nan 0.000 0.410 53 K N 0.746 121.158 120.400 0.021 0.000 2.152 53 K HA -0.227 4.094 4.320 0.002 0.000 0.206 53 K C 1.546 178.145 176.600 -0.002 0.000 1.048 53 K CA 1.691 57.999 56.287 0.035 0.000 0.933 53 K CB -0.018 32.523 32.500 0.067 0.000 0.721 53 K HN 0.266 nan 8.250 nan 0.000 0.447 54 D N 0.514 120.893 120.400 -0.036 0.000 2.103 54 D HA -0.080 4.562 4.640 0.002 0.000 0.199 54 D C 1.960 178.215 176.300 -0.075 0.000 0.978 54 D CA 0.879 54.851 54.000 -0.048 0.000 0.829 54 D CB -0.116 40.654 40.800 -0.050 0.000 0.981 54 D HN 0.199 nan 8.370 nan 0.000 0.464 55 I N 0.457 120.940 120.570 -0.145 0.000 2.127 55 I HA -0.322 3.849 4.170 0.002 0.000 0.241 55 I C 2.618 178.695 176.117 -0.066 0.000 1.075 55 I CA 0.748 61.968 61.300 -0.134 0.000 1.334 55 I CB -0.280 37.593 38.000 -0.211 0.000 1.040 55 I HN 0.082 nan 8.210 nan 0.000 0.405 56 C N 0.650 119.917 119.300 -0.055 0.000 2.388 56 C HA -0.195 4.266 4.460 0.002 0.000 0.277 56 C C 3.105 178.092 174.990 -0.005 0.000 1.210 56 C CA 1.845 60.847 59.018 -0.026 0.000 1.743 56 C CB -1.045 26.684 27.740 -0.017 0.000 2.047 56 C HN 0.667 nan 8.230 nan 0.000 0.458 57 S N -0.568 115.132 115.700 -0.001 0.000 2.701 57 S HA -0.014 4.457 4.470 0.002 0.000 0.220 57 S C 0.779 175.389 174.600 0.018 0.000 0.954 57 S CA 0.910 59.119 58.200 0.014 0.000 0.936 57 S CB -0.375 62.834 63.200 0.015 0.000 0.777 57 S HN 0.550 nan 8.310 nan 0.000 0.518 58 D N 1.617 122.022 120.400 0.009 0.000 2.262 58 D HA 0.220 4.861 4.640 0.002 0.000 0.212 58 D C 1.662 177.984 176.300 0.037 0.000 0.964 58 D CA 0.604 54.612 54.000 0.013 0.000 0.875 58 D CB -0.062 40.733 40.800 -0.007 0.000 0.996 58 D HN 0.403 nan 8.370 nan 0.000 0.497 59 L N 0.171 121.421 121.223 0.045 0.000 2.341 59 L HA 0.071 4.412 4.340 0.002 0.000 0.214 59 L C 1.611 178.578 176.870 0.161 0.000 1.115 59 L CA 0.427 55.322 54.840 0.091 0.000 0.820 59 L CB -0.137 41.967 42.059 0.076 0.000 0.944 59 L HN -0.079 nan 8.230 nan 0.000 0.452 60 N N -0.438 118.332 118.700 0.116 0.000 2.383 60 N HA -0.052 4.689 4.740 0.002 0.000 0.192 60 N C 1.388 176.993 175.510 0.160 0.000 1.141 60 N CA 0.262 53.403 53.050 0.151 0.000 0.851 60 N CB 0.292 38.819 38.487 0.067 0.000 0.976 60 N HN 0.352 nan 8.380 nan 0.000 0.465 61 Q N 0.323 120.199 119.800 0.127 0.000 1.714 61 Q HA 0.051 4.392 4.340 0.002 0.000 0.383 61 Q C 1.774 177.833 176.000 0.099 0.000 0.936 61 Q CA 0.648 56.505 55.803 0.090 0.000 0.888 61 Q CB -0.636 28.136 28.738 0.057 0.000 0.973 61 Q HN 0.469 nan 8.270 nan 0.000 0.420 62 I N -1.968 118.653 120.570 0.085 0.000 3.456 62 I HA 0.077 4.248 4.170 0.002 0.000 0.291 62 I C 0.474 176.658 176.117 0.111 0.000 1.307 62 I CA 0.126 61.464 61.300 0.063 0.000 1.333 62 I CB -0.245 37.770 38.000 0.026 0.000 1.032 62 I HN -0.075 nan 8.210 nan 0.000 0.506 63 F N 3.816 123.745 119.950 -0.035 0.000 2.567 63 F HA 0.345 4.873 4.527 0.002 0.000 0.352 63 F C 0.810 176.429 175.800 -0.302 0.000 1.229 63 F CA -1.012 56.943 58.000 -0.076 0.000 1.228 63 F CB -0.703 38.333 39.000 0.060 0.000 1.568 63 F HN 0.152 nan 8.300 nan 0.000 0.634 64 N N 2.381 121.081 118.700 0.000 0.000 2.409 64 N HA -0.051 4.690 4.740 0.002 0.000 0.174 64 N C 1.450 176.757 175.510 -0.338 0.000 1.037 64 N CA 0.263 53.152 53.050 -0.269 0.000 0.898 64 N CB 0.146 38.563 38.487 -0.116 0.000 1.010 64 N HN 0.334 nan 8.380 nan 0.000 0.445 65 K N 1.554 121.914 120.400 -0.066 0.000 2.589 65 K HA -0.087 4.234 4.320 0.002 0.000 0.195 65 K C 0.097 176.661 176.600 -0.059 0.000 1.040 65 K CA 0.326 56.612 56.287 -0.001 0.000 0.950 65 K CB -0.134 32.452 32.500 0.143 0.000 0.781 65 K HN 0.131 nan 8.250 nan 0.000 0.486 66 E N 1.035 121.077 120.200 -0.263 0.000 2.735 66 E HA -0.228 4.123 4.350 0.002 0.000 0.261 66 E C -0.116 176.504 176.600 0.033 0.000 1.137 66 E CA 0.654 56.985 56.400 -0.115 0.000 0.754 66 E CB -1.342 28.329 29.700 -0.049 0.000 1.352 66 E HN 0.451 nan 8.360 nan 0.000 0.430 67 D N 0.109 120.568 120.400 0.098 0.000 2.515 67 D HA -0.076 4.565 4.640 0.002 0.000 0.232 67 D C -1.292 175.098 176.300 0.151 0.000 1.157 67 D CA -0.825 53.286 54.000 0.186 0.000 0.871 67 D CB 0.770 41.817 40.800 0.411 0.000 1.200 67 D HN -0.072 nan 8.370 nan 0.000 0.466 68 P HA -0.139 nan 4.420 nan 0.000 0.218 68 P C 0.842 178.215 177.300 0.122 0.000 1.146 68 P CA 1.309 64.476 63.100 0.111 0.000 0.820 68 P CB 0.168 31.929 31.700 0.102 0.000 0.778 69 R N -2.761 117.852 120.500 0.189 0.000 2.310 69 R HA 0.040 4.381 4.340 0.002 0.000 0.202 69 R C 1.968 178.353 176.300 0.142 0.000 0.933 69 R CA 0.068 56.293 56.100 0.208 0.000 1.054 69 R CB -0.490 29.986 30.300 0.293 0.000 0.985 69 R HN 0.314 nan 8.270 nan 0.000 0.489 70 Y N 1.621 121.757 120.300 -0.273 0.000 2.352 70 Y HA -0.136 4.415 4.550 0.002 0.000 0.292 70 Y C 1.743 177.403 175.900 -0.401 0.000 1.136 70 Y CA 1.214 58.830 58.100 -0.806 0.000 1.227 70 Y CB 0.326 38.247 38.460 -0.899 0.000 0.991 70 Y HN 0.085 nan 8.280 nan 0.000 0.545 71 E N -0.423 119.599 120.200 -0.296 0.000 2.085 71 E HA -0.219 4.132 4.350 0.002 0.000 0.194 71 E C 2.166 178.502 176.600 -0.441 0.000 0.994 71 E CA 1.680 57.894 56.400 -0.311 0.000 0.801 71 E CB -0.192 29.457 29.700 -0.086 0.000 0.743 71 E HN 0.338 nan 8.360 nan 0.000 0.453 72 V N 0.984 120.608 119.914 -0.484 0.000 2.231 72 V HA -0.277 3.844 4.120 0.002 0.000 0.248 72 V C 2.399 178.245 176.094 -0.413 0.000 1.054 72 V CA 1.664 63.561 62.300 -0.671 0.000 1.015 72 V CB -0.627 30.943 31.823 -0.421 0.000 0.638 72 V HN 0.130 nan 8.190 nan 0.000 0.444 73 V N -0.439 119.312 119.914 -0.272 0.000 2.295 73 V HA -0.341 3.780 4.120 0.002 0.000 0.246 73 V C 2.444 178.371 176.094 -0.279 0.000 1.049 73 V CA 2.440 64.629 62.300 -0.185 0.000 1.024 73 V CB -0.695 31.117 31.823 -0.018 0.000 0.648 73 V HN 0.629 nan 8.190 nan 0.000 0.447 74 Q N 0.021 119.516 119.800 -0.509 0.000 2.030 74 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 74 Q C 2.233 178.063 176.000 -0.284 0.000 0.986 74 Q CA 2.313 57.810 55.803 -0.509 0.000 0.843 74 Q CB -0.360 27.887 28.738 -0.819 0.000 0.904 74 Q HN 0.618 nan 8.270 nan 0.000 0.420 75 A N 0.139 122.795 122.820 -0.272 0.000 2.019 75 A HA -0.086 4.235 4.320 0.002 0.000 0.219 75 A C 2.136 179.655 177.584 -0.108 0.000 1.164 75 A CA 1.482 53.427 52.037 -0.153 0.000 0.644 75 A CB -1.026 17.898 19.000 -0.126 0.000 0.805 75 A HN 0.627 nan 8.150 nan 0.000 0.449 76 G N -0.452 108.259 108.800 -0.149 0.000 2.414 76 G HA2 0.035 3.996 3.960 0.002 0.000 0.215 76 G HA3 0.035 3.996 3.960 0.002 0.000 0.215 76 G C 1.731 176.606 174.900 -0.042 0.000 1.188 76 G CA 1.238 46.285 45.100 -0.088 0.000 0.783 76 G HN 0.760 nan 8.290 nan 0.000 0.537 77 A N 0.476 123.263 122.820 -0.055 0.000 1.968 77 A HA 0.072 4.393 4.320 0.002 0.000 0.217 77 A C 2.605 180.208 177.584 0.031 0.000 1.169 77 A CA 2.109 54.138 52.037 -0.012 0.000 0.638 77 A CB -0.677 18.305 19.000 -0.030 0.000 0.812 77 A HN 0.472 nan 8.150 nan 0.000 0.446 78 S N 0.147 115.850 115.700 0.005 0.000 2.370 78 S HA -0.085 4.386 4.470 0.002 0.000 0.226 78 S C 2.107 176.771 174.600 0.107 0.000 1.033 78 S CA 1.689 59.923 58.200 0.056 0.000 1.011 78 S CB -0.449 62.757 63.200 0.009 0.000 0.852 78 S HN 0.841 nan 8.310 nan 0.000 0.457 79 A N 0.740 123.598 122.820 0.064 0.000 2.066 79 A HA 0.414 4.735 4.320 0.002 0.000 0.218 79 A C 2.353 180.002 177.584 0.108 0.000 1.157 79 A CA 1.477 53.560 52.037 0.076 0.000 0.670 79 A CB -1.018 18.009 19.000 0.046 0.000 0.804 79 A HN 0.766 nan 8.150 nan 0.000 0.453 80 A N -0.660 122.224 122.820 0.106 0.000 1.898 80 A HA -0.040 4.281 4.320 0.002 0.000 0.214 80 A C 1.974 179.671 177.584 0.190 0.000 1.183 80 A CA 1.776 53.897 52.037 0.140 0.000 0.622 80 A CB -0.826 18.228 19.000 0.090 0.000 0.824 80 A HN 0.742 nan 8.150 nan 0.000 0.444 81 H N 0.401 119.522 119.070 0.085 0.000 2.319 81 H HA -0.187 4.370 4.556 0.002 0.000 0.299 81 H C 1.839 177.225 175.328 0.097 0.000 1.092 81 H CA 2.150 58.243 56.048 0.075 0.000 1.302 81 H CB -0.351 29.438 29.762 0.044 0.000 1.373 81 H HN 0.415 nan 8.280 nan 0.000 0.497 82 D N -0.516 119.848 120.400 -0.059 0.000 2.154 82 D HA -0.262 4.379 4.640 0.002 0.000 0.190 82 D C 2.138 178.442 176.300 0.005 0.000 1.003 82 D CA 1.679 55.639 54.000 -0.067 0.000 0.849 82 D CB -0.743 40.098 40.800 0.068 0.000 0.942 82 D HN 0.420 nan 8.370 nan 0.000 0.446 83 F N 1.143 121.075 119.950 -0.029 0.000 2.084 83 F HA -0.108 4.420 4.527 0.002 0.000 0.296 83 F C 2.117 177.953 175.800 0.060 0.000 1.111 83 F CA 1.967 59.986 58.000 0.032 0.000 1.224 83 F CB -0.898 38.137 39.000 0.058 0.000 0.991 83 F HN -0.079 nan 8.300 nan 0.000 0.471 84 D N -0.085 120.275 120.400 -0.066 0.000 2.149 84 D HA -0.188 4.453 4.640 0.002 0.000 0.194 84 D C 2.210 178.472 176.300 -0.062 0.000 1.001 84 D CA 1.690 55.626 54.000 -0.106 0.000 0.849 84 D CB -0.266 40.545 40.800 0.019 0.000 0.939 84 D HN 0.215 nan 8.370 nan 0.000 0.449 85 V N 1.086 120.910 119.914 -0.150 0.000 2.307 85 V HA -0.200 3.921 4.120 0.002 0.000 0.245 85 V C 2.551 178.584 176.094 -0.102 0.000 1.045 85 V CA 2.104 64.328 62.300 -0.127 0.000 1.024 85 V CB -0.642 31.050 31.823 -0.219 0.000 0.651 85 V HN 0.371 nan 8.190 nan 0.000 0.449 86 R N -0.181 120.250 120.500 -0.115 0.000 2.235 86 R HA -0.188 4.153 4.340 0.002 0.000 0.213 86 R C 2.308 178.552 176.300 -0.094 0.000 1.059 86 R CA 1.782 57.830 56.100 -0.087 0.000 0.997 86 R CB -0.853 29.432 30.300 -0.024 0.000 0.884 86 R HN 0.621 nan 8.270 nan 0.000 0.462 87 Y N 1.692 121.803 120.300 -0.314 0.000 2.133 87 Y HA -0.165 4.386 4.550 0.002 0.000 0.287 87 Y C 2.082 177.979 175.900 -0.005 0.000 1.134 87 Y CA 1.190 59.156 58.100 -0.223 0.000 1.133 87 Y CB -0.453 37.671 38.460 -0.559 0.000 0.987 87 Y HN 0.048 nan 8.280 nan 0.000 0.502 88 L N 1.363 122.352 121.223 -0.390 0.000 2.079 88 L HA -0.185 4.156 4.340 0.002 0.000 0.210 88 L C 1.939 178.717 176.870 -0.153 0.000 1.081 88 L CA 2.401 57.027 54.840 -0.357 0.000 0.752 88 L CB -1.222 40.811 42.059 -0.044 0.000 0.896 88 L HN 0.483 nan 8.230 nan 0.000 0.433 89 D N -0.046 120.286 120.400 -0.113 0.000 2.078 89 D HA -0.206 4.435 4.640 0.002 0.000 0.193 89 D C 1.905 178.175 176.300 -0.050 0.000 0.990 89 D CA 1.985 55.937 54.000 -0.080 0.000 0.827 89 D CB -0.274 40.436 40.800 -0.150 0.000 0.975 89 D HN 0.538 nan 8.370 nan 0.000 0.451 90 I N -1.850 118.649 120.570 -0.119 0.000 3.620 90 I HA 0.126 4.297 4.170 0.002 0.000 0.305 90 I C 1.240 177.273 176.117 -0.140 0.000 1.243 90 I CA 0.571 61.770 61.300 -0.168 0.000 1.196 90 I CB -0.363 37.455 38.000 -0.304 0.000 1.004 90 I HN 0.041 nan 8.210 nan 0.000 0.487 91 H N 1.290 120.226 119.070 -0.224 0.000 2.408 91 H HA 0.232 4.790 4.556 0.002 0.000 0.271 91 H C 1.773 177.020 175.328 -0.135 0.000 0.957 91 H CA 0.771 56.697 56.048 -0.203 0.000 1.170 91 H CB 0.380 29.866 29.762 -0.460 0.000 1.458 91 H HN 0.073 nan 8.280 nan 0.000 0.491 92 K N -0.665 119.631 120.400 -0.173 0.000 2.366 92 K HA -0.014 4.307 4.320 0.002 0.000 0.198 92 K C 0.493 176.871 176.600 -0.370 0.000 1.044 92 K CA 0.933 57.059 56.287 -0.268 0.000 0.973 92 K CB 0.236 32.648 32.500 -0.147 0.000 0.767 92 K HN 0.460 nan 8.250 nan 0.000 0.475 93 H N -1.893 117.082 119.070 -0.157 0.000 3.170 93 H HA 0.181 4.738 4.556 0.002 0.000 0.264 93 H C 0.447 175.702 175.328 -0.122 0.000 1.113 93 H CA -0.164 55.811 56.048 -0.122 0.000 1.194 93 H CB 0.891 30.593 29.762 -0.100 0.000 1.553 93 H HN 0.041 nan 8.280 nan 0.000 0.538 94 G N 0.677 109.443 108.800 -0.056 0.000 2.361 94 G HA2 0.115 4.076 3.960 0.002 0.000 0.260 94 G HA3 0.115 4.076 3.960 0.002 0.000 0.260 94 G C 0.513 175.363 174.900 -0.084 0.000 1.261 94 G CA -0.411 44.637 45.100 -0.088 0.000 0.897 94 G HN 0.341 nan 8.290 nan 0.000 0.499 95 R N 1.431 121.892 120.500 -0.065 0.000 2.074 95 R HA 0.009 4.351 4.340 0.002 0.000 0.218 95 R C 2.284 178.557 176.300 -0.044 0.000 1.137 95 R CA 0.870 56.938 56.100 -0.053 0.000 0.998 95 R CB -0.137 30.139 30.300 -0.040 0.000 0.895 95 R HN 0.578 nan 8.270 nan 0.000 0.442 96 E N 1.276 121.451 120.200 -0.041 0.000 2.196 96 E HA -0.265 4.086 4.350 0.002 0.000 0.222 96 E C 1.818 178.409 176.600 -0.015 0.000 1.072 96 E CA 1.811 58.196 56.400 -0.025 0.000 0.902 96 E CB -0.402 29.282 29.700 -0.026 0.000 0.780 96 E HN 0.340 nan 8.360 nan 0.000 0.467 97 I N -0.033 120.525 120.570 -0.019 0.000 2.193 97 I HA -0.228 3.943 4.170 0.002 0.000 0.240 97 I C 2.393 178.505 176.117 -0.008 0.000 1.084 97 I CA 0.858 62.155 61.300 -0.004 0.000 1.365 97 I CB -0.522 37.482 38.000 0.006 0.000 1.064 97 I HN 0.165 nan 8.210 nan 0.000 0.410 98 A N 1.164 123.968 122.820 -0.026 0.000 1.915 98 A HA -0.301 4.020 4.320 0.002 0.000 0.220 98 A C 2.380 179.955 177.584 -0.015 0.000 1.198 98 A CA 2.036 54.055 52.037 -0.030 0.000 0.647 98 A CB -0.832 18.137 19.000 -0.052 0.000 0.825 98 A HN 0.344 nan 8.150 nan 0.000 0.456 99 R N -1.425 119.066 120.500 -0.015 0.000 2.103 99 R HA -0.180 4.161 4.340 0.002 0.000 0.234 99 R C 2.254 178.559 176.300 0.007 0.000 1.132 99 R CA 1.719 57.815 56.100 -0.006 0.000 0.925 99 R CB -0.826 29.469 30.300 -0.008 0.000 0.842 99 R HN 0.529 nan 8.270 nan 0.000 0.430 100 L N 1.405 122.635 121.223 0.012 0.000 2.042 100 L HA -0.177 4.164 4.340 0.002 0.000 0.210 100 L C 2.180 179.073 176.870 0.039 0.000 1.076 100 L CA 1.579 56.436 54.840 0.028 0.000 0.749 100 L CB -0.412 41.665 42.059 0.031 0.000 0.893 100 L HN 0.178 nan 8.230 nan 0.000 0.432 101 L N -0.638 120.603 121.223 0.030 0.000 2.013 101 L HA -0.273 4.069 4.340 0.002 0.000 0.212 101 L C 2.623 179.516 176.870 0.038 0.000 1.073 101 L CA 1.800 56.660 54.840 0.034 0.000 0.753 101 L CB -0.690 41.382 42.059 0.021 0.000 0.890 101 L HN 0.391 nan 8.230 nan 0.000 0.432 102 E N -0.045 120.171 120.200 0.027 0.000 2.051 102 E HA -0.225 4.126 4.350 0.002 0.000 0.192 102 E C 2.222 178.849 176.600 0.045 0.000 0.991 102 E CA 1.061 57.478 56.400 0.029 0.000 0.799 102 E CB -0.032 29.677 29.700 0.015 0.000 0.748 102 E HN 0.433 nan 8.360 nan 0.000 0.449 103 K N 0.461 120.888 120.400 0.045 0.000 2.113 103 K HA -0.167 4.154 4.320 0.002 0.000 0.208 103 K C 2.173 178.840 176.600 0.110 0.000 1.047 103 K CA 1.060 57.382 56.287 0.057 0.000 0.928 103 K CB -0.184 32.336 32.500 0.033 0.000 0.716 103 K HN 0.146 nan 8.250 nan 0.000 0.446 104 I N 1.001 121.641 120.570 0.116 0.000 2.202 104 I HA -0.282 3.890 4.170 0.002 0.000 0.242 104 I C 2.422 178.620 176.117 0.135 0.000 1.091 104 I CA 1.268 62.666 61.300 0.164 0.000 1.368 104 I CB -0.141 37.938 38.000 0.132 0.000 1.058 104 I HN 0.152 nan 8.210 nan 0.000 0.410 105 Q N 0.542 120.393 119.800 0.086 0.000 2.135 105 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 105 Q C 2.190 178.229 176.000 0.064 0.000 0.981 105 Q CA 1.676 57.514 55.803 0.059 0.000 0.856 105 Q CB -0.025 28.737 28.738 0.041 0.000 0.902 105 Q HN 0.379 nan 8.270 nan 0.000 0.425 106 K N -0.706 119.744 120.400 0.083 0.000 2.025 106 K HA -0.167 4.154 4.320 0.002 0.000 0.207 106 K C 1.919 178.599 176.600 0.134 0.000 1.049 106 K CA 1.162 57.502 56.287 0.088 0.000 0.933 106 K CB -0.199 32.349 32.500 0.080 0.000 0.714 106 K HN 0.177 nan 8.250 nan 0.000 0.438 107 Y N 1.849 122.162 120.300 0.023 0.000 2.352 107 Y HA -0.117 4.434 4.550 0.002 0.000 0.292 107 Y C 2.178 178.097 175.900 0.032 0.000 1.136 107 Y CA 1.157 59.272 58.100 0.025 0.000 1.227 107 Y CB -0.062 38.414 38.460 0.027 0.000 0.991 107 Y HN -0.060 nan 8.280 nan 0.000 0.545 108 R N -0.032 120.438 120.500 -0.051 0.000 2.055 108 R HA -0.182 4.159 4.340 0.002 0.000 0.228 108 R C 2.374 178.621 176.300 -0.087 0.000 1.143 108 R CA 1.631 57.657 56.100 -0.122 0.000 0.945 108 R CB -0.471 29.808 30.300 -0.034 0.000 0.841 108 R HN 0.414 nan 8.270 nan 0.000 0.429 109 Q N 0.490 120.275 119.800 -0.024 0.000 2.248 109 Q HA -0.218 4.123 4.340 0.002 0.000 0.208 109 Q C 1.613 177.606 176.000 -0.011 0.000 0.984 109 Q CA 1.630 57.428 55.803 -0.009 0.000 0.875 109 Q CB 0.028 28.773 28.738 0.012 0.000 0.910 109 Q HN 0.408 nan 8.270 nan 0.000 0.433 110 E N 0.132 120.326 120.200 -0.010 0.000 2.347 110 E HA -0.138 4.213 4.350 0.002 0.000 0.196 110 E C 1.795 178.377 176.600 -0.031 0.000 1.008 110 E CA 0.818 57.225 56.400 0.011 0.000 0.852 110 E CB -0.030 29.726 29.700 0.093 0.000 0.783 110 E HN 0.624 nan 8.360 nan 0.000 0.505 111 I N -2.794 117.714 120.570 -0.103 0.000 3.941 111 I HA 0.124 4.295 4.170 0.002 0.000 0.321 111 I C 1.458 177.548 176.117 -0.045 0.000 1.284 111 I CA -0.052 61.191 61.300 -0.094 0.000 1.226 111 I CB 0.337 38.228 38.000 -0.181 0.000 1.045 111 I HN -0.183 nan 8.210 nan 0.000 0.420 112 E N 2.422 122.601 120.200 -0.034 0.000 2.152 112 E HA -0.193 4.159 4.350 0.002 0.000 0.192 112 E C 1.968 178.576 176.600 0.013 0.000 0.983 112 E CA 1.550 57.946 56.400 -0.007 0.000 0.818 112 E CB -0.174 29.523 29.700 -0.005 0.000 0.758 112 E HN 0.809 nan 8.360 nan 0.000 0.467 113 E N 0.811 121.018 120.200 0.011 0.000 2.150 113 E HA -0.139 4.213 4.350 0.002 0.000 0.193 113 E C 1.768 178.386 176.600 0.030 0.000 0.985 113 E CA 0.760 57.173 56.400 0.021 0.000 0.814 113 E CB -0.123 29.588 29.700 0.018 0.000 0.752 113 E HN 0.136 nan 8.360 nan 0.000 0.466 114 I N 1.492 122.078 120.570 0.026 0.000 2.761 114 I HA -0.086 4.085 4.170 0.002 0.000 0.261 114 I C 2.175 178.334 176.117 0.070 0.000 1.198 114 I CA 0.867 62.189 61.300 0.038 0.000 1.482 114 I CB -0.750 37.265 38.000 0.024 0.000 1.100 114 I HN 0.106 nan 8.210 nan 0.000 0.445 115 K N 1.296 121.735 120.400 0.064 0.000 2.025 115 K HA -0.135 4.186 4.320 0.002 0.000 0.207 115 K C 2.073 178.767 176.600 0.157 0.000 1.049 115 K CA 1.235 57.591 56.287 0.116 0.000 0.933 115 K CB 0.009 32.554 32.500 0.075 0.000 0.714 115 K HN 0.254 nan 8.250 nan 0.000 0.438 116 K N 0.731 121.187 120.400 0.093 0.000 2.217 116 K HA -0.105 4.216 4.320 0.002 0.000 0.202 116 K C 1.813 178.455 176.600 0.069 0.000 1.051 116 K CA 0.943 57.273 56.287 0.073 0.000 0.952 116 K CB 0.116 32.644 32.500 0.048 0.000 0.736 116 K HN 0.201 nan 8.250 nan 0.000 0.453 117 E N -0.262 119.982 120.200 0.074 0.000 2.274 117 E HA -0.177 4.174 4.350 0.002 0.000 0.194 117 E C 1.574 178.227 176.600 0.089 0.000 0.996 117 E CA 0.675 57.109 56.400 0.057 0.000 0.840 117 E CB 0.030 29.752 29.700 0.035 0.000 0.772 117 E HN 0.304 nan 8.360 nan 0.000 0.491 118 Y N 1.713 122.013 120.300 0.000 0.000 2.220 118 Y HA -0.089 4.462 4.550 0.002 0.000 0.291 118 Y C 1.824 177.740 175.900 0.028 0.000 1.129 118 Y CA 1.365 59.469 58.100 0.006 0.000 1.161 118 Y CB 0.125 38.596 38.460 0.017 0.000 0.997 118 Y HN -0.230 nan 8.280 nan 0.000 0.522 119 K N -0.062 120.289 120.400 -0.081 0.000 2.217 119 K HA -0.125 4.196 4.320 0.002 0.000 0.202 119 K C 1.934 178.489 176.600 -0.075 0.000 1.051 119 K CA 0.984 57.180 56.287 -0.152 0.000 0.952 119 K CB 0.012 32.494 32.500 -0.029 0.000 0.736 119 K HN 0.261 nan 8.250 nan 0.000 0.453 120 E N 0.226 120.419 120.200 -0.012 0.000 2.153 120 E HA -0.122 4.229 4.350 0.002 0.000 0.194 120 E C 1.816 178.479 176.600 0.105 0.000 0.988 120 E CA 1.203 57.634 56.400 0.052 0.000 0.811 120 E CB -0.107 29.631 29.700 0.064 0.000 0.746 120 E HN 0.258 nan 8.360 nan 0.000 0.466 121 T N 1.063 115.627 114.554 0.016 0.000 2.833 121 T HA -0.167 4.184 4.350 0.002 0.000 0.269 121 T C 1.448 176.262 174.700 0.190 0.000 1.054 121 T CA 1.472 63.594 62.100 0.036 0.000 1.135 121 T CB -0.258 68.543 68.868 -0.110 0.000 0.869 121 T HN 0.087 nan 8.240 nan 0.000 0.466 122 D N 0.603 121.041 120.400 0.064 0.000 2.218 122 D HA -0.042 4.599 4.640 0.002 0.000 0.204 122 D C 2.080 178.451 176.300 0.118 0.000 0.976 122 D CA 0.851 54.901 54.000 0.083 0.000 0.853 122 D CB -0.037 40.746 40.800 -0.028 0.000 0.939 122 D HN 0.215 nan 8.370 nan 0.000 0.481 123 K N -0.991 119.483 120.400 0.124 0.000 2.057 123 K HA -0.137 4.184 4.320 0.002 0.000 0.207 123 K C 1.677 178.304 176.600 0.046 0.000 1.049 123 K CA 0.976 57.296 56.287 0.056 0.000 0.931 123 K CB -0.249 32.259 32.500 0.013 0.000 0.714 123 K HN 0.286 nan 8.250 nan 0.000 0.440 124 Y N 0.004 120.383 120.300 0.132 0.000 2.509 124 Y HA 0.002 4.553 4.550 0.002 0.000 0.293 124 Y C 2.145 178.193 175.900 0.246 0.000 1.133 124 Y CA 0.770 59.007 58.100 0.229 0.000 1.283 124 Y CB 0.094 38.727 38.460 0.288 0.000 1.001 124 Y HN -0.026 nan 8.280 nan 0.000 0.555 125 R N 0.146 120.828 120.500 0.302 0.000 2.153 125 R HA -0.110 4.232 4.340 0.002 0.000 0.218 125 R C 1.522 177.831 176.300 0.015 0.000 1.072 125 R CA 0.821 56.907 56.100 -0.023 0.000 0.990 125 R CB 0.137 30.456 30.300 0.032 0.000 0.889 125 R HN 0.198 nan 8.270 nan 0.000 0.452 126 E N 0.078 120.303 120.200 0.042 0.000 2.268 126 E HA -0.112 4.239 4.350 0.002 0.000 0.195 126 E C 1.864 178.467 176.600 0.005 0.000 0.995 126 E CA 0.830 57.240 56.400 0.017 0.000 0.836 126 E CB 0.161 29.860 29.700 -0.003 0.000 0.763 126 E HN 0.101 nan 8.360 nan 0.000 0.491 127 R N -0.591 119.921 120.500 0.020 0.000 2.062 127 R HA -0.127 4.214 4.340 0.002 0.000 0.231 127 R C 2.160 178.553 176.300 0.156 0.000 1.136 127 R CA 1.304 57.441 56.100 0.063 0.000 0.948 127 R CB -1.234 29.145 30.300 0.132 0.000 0.845 127 R HN 0.326 nan 8.270 nan 0.000 0.430 128 Y N 2.076 122.353 120.300 -0.037 0.000 2.274 128 Y HA -0.170 4.381 4.550 0.002 0.000 0.290 128 Y C 1.231 177.145 175.900 0.022 0.000 1.145 128 Y CA 1.639 59.681 58.100 -0.097 0.000 1.203 128 Y CB 0.037 38.299 38.460 -0.330 0.000 0.984 128 Y HN 0.047 nan 8.280 nan 0.000 0.533 129 D N -2.436 117.987 120.400 0.038 0.000 2.346 129 D HA -0.076 4.565 4.640 0.002 0.000 0.206 129 D C 1.999 178.285 176.300 -0.023 0.000 1.001 129 D CA 0.605 54.602 54.000 -0.005 0.000 0.871 129 D CB -0.298 40.512 40.800 0.018 0.000 0.943 129 D HN 0.431 nan 8.370 nan 0.000 0.518 130 H N -0.067 118.920 119.070 -0.139 0.000 2.276 130 H HA -0.117 4.440 4.556 0.002 0.000 0.301 130 H C 1.206 176.414 175.328 -0.199 0.000 1.073 130 H CA 1.389 57.286 56.048 -0.252 0.000 1.311 130 H CB -0.043 29.426 29.762 -0.488 0.000 1.379 130 H HN 0.134 nan 8.280 nan 0.000 0.494 131 Y N 1.084 121.529 120.300 0.243 0.000 2.509 131 Y HA -0.015 4.536 4.550 0.002 0.000 0.293 131 Y C 2.694 178.693 175.900 0.165 0.000 1.133 131 Y CA 0.719 58.952 58.100 0.223 0.000 1.283 131 Y CB -0.093 38.504 38.460 0.228 0.000 1.001 131 Y HN 0.173 nan 8.280 nan 0.000 0.555 132 K N -0.165 120.371 120.400 0.227 0.000 2.103 132 K HA -0.076 4.246 4.320 0.002 0.000 0.204 132 K C 1.883 178.447 176.600 -0.060 0.000 1.052 132 K CA 0.923 57.225 56.287 0.024 0.000 0.945 132 K CB -0.126 32.364 32.500 -0.018 0.000 0.722 132 K HN 0.091 nan 8.250 nan 0.000 0.443 133 V N 1.940 121.822 119.914 -0.053 0.000 2.343 133 V HA -0.240 3.881 4.120 0.002 0.000 0.247 133 V C 2.180 178.231 176.094 -0.071 0.000 1.051 133 V CA 1.721 63.968 62.300 -0.088 0.000 1.036 133 V CB -0.325 31.414 31.823 -0.140 0.000 0.654 133 V HN 0.324 nan 8.190 nan 0.000 0.451 134 K N -0.387 119.995 120.400 -0.030 0.000 2.001 134 K HA -0.054 4.267 4.320 0.002 0.000 0.208 134 K C 2.181 178.784 176.600 0.006 0.000 1.048 134 K CA 1.183 57.479 56.287 0.015 0.000 0.932 134 K CB -0.402 32.173 32.500 0.124 0.000 0.715 134 K HN 0.320 nan 8.250 nan 0.000 0.437 135 L N 1.477 122.699 121.223 -0.001 0.000 2.187 135 L HA -0.242 4.099 4.340 0.002 0.000 0.213 135 L C 2.038 178.846 176.870 -0.104 0.000 1.100 135 L CA 1.176 55.971 54.840 -0.075 0.000 0.765 135 L CB -0.305 41.643 42.059 -0.185 0.000 0.904 135 L HN 0.282 nan 8.230 nan 0.000 0.437 136 D N -0.375 119.962 120.400 -0.104 0.000 2.077 136 D HA -0.166 4.475 4.640 0.002 0.000 0.196 136 D C 1.804 178.067 176.300 -0.061 0.000 0.986 136 D CA 1.053 54.999 54.000 -0.090 0.000 0.829 136 D CB -0.042 40.706 40.800 -0.087 0.000 0.983 136 D HN 0.328 nan 8.370 nan 0.000 0.453 137 N N 0.723 119.392 118.700 -0.051 0.000 2.188 137 N HA -0.064 4.677 4.740 0.002 0.000 0.184 137 N C 2.149 177.642 175.510 -0.028 0.000 1.018 137 N CA 0.335 53.362 53.050 -0.038 0.000 0.858 137 N CB -0.127 38.337 38.487 -0.038 0.000 0.989 137 N HN 0.235 nan 8.380 nan 0.000 0.426 138 L N 1.143 122.352 121.223 -0.024 0.000 2.156 138 L HA -0.073 4.268 4.340 0.002 0.000 0.208 138 L C 2.030 178.887 176.870 -0.022 0.000 1.095 138 L CA 0.960 55.791 54.840 -0.015 0.000 0.770 138 L CB -0.168 41.889 42.059 -0.002 0.000 0.914 138 L HN 0.138 nan 8.230 nan 0.000 0.439 139 E N -0.268 119.911 120.200 -0.035 0.000 2.158 139 E HA -0.197 4.154 4.350 0.002 0.000 0.191 139 E C 2.024 178.605 176.600 -0.032 0.000 0.982 139 E CA 0.491 56.869 56.400 -0.037 0.000 0.823 139 E CB 0.150 29.818 29.700 -0.053 0.000 0.766 139 E HN 0.290 nan 8.360 nan 0.000 0.468 140 K N 1.860 122.241 120.400 -0.033 0.000 1.973 140 K HA -0.138 4.184 4.320 0.002 0.000 0.212 140 K C 0.463 177.051 176.600 -0.021 0.000 1.047 140 K CA 1.132 57.403 56.287 -0.028 0.000 0.937 140 K CB 0.003 32.486 32.500 -0.029 0.000 0.721 140 K HN -0.124 nan 8.250 nan 0.000 0.440 141 K N 2.678 123.067 120.400 -0.019 0.000 2.408 141 K HA 0.010 4.331 4.320 0.002 0.000 0.231 141 K C -0.306 176.287 176.600 -0.013 0.000 1.261 141 K CA -0.258 56.020 56.287 -0.015 0.000 1.193 141 K CB -0.324 32.168 32.500 -0.013 0.000 1.431 141 K HN 0.129 nan 8.250 nan 0.000 0.243 142 N N 2.512 121.203 118.700 -0.014 0.000 2.394 142 N HA -0.063 4.679 4.740 0.002 0.000 0.288 142 N C -0.193 175.311 175.510 -0.010 0.000 1.272 142 N CA 0.673 53.716 53.050 -0.013 0.000 1.004 142 N CB 0.296 38.774 38.487 -0.014 0.000 1.393 142 N HN 0.351 nan 8.380 nan 0.000 0.488 143 K N 0.982 121.377 120.400 -0.008 0.000 2.625 143 K HA 0.118 4.439 4.320 0.002 0.000 0.202 143 K C -0.673 175.924 176.600 -0.004 0.000 1.412 143 K CA -0.176 56.108 56.287 -0.006 0.000 0.989 143 K CB 0.338 32.836 32.500 -0.005 0.000 1.682 143 K HN 0.225 nan 8.250 nan 0.000 0.496 144 D N 1.301 121.700 120.400 -0.003 0.000 2.473 144 D HA 0.070 4.711 4.640 0.002 0.000 0.226 144 D C 0.412 176.710 176.300 -0.003 0.000 1.089 144 D CA 0.030 54.029 54.000 -0.002 0.000 0.883 144 D CB 1.623 42.424 40.800 0.002 0.000 1.029 144 D HN -0.053 nan 8.370 nan 0.000 0.517 145 Q N 2.307 122.104 119.800 -0.004 0.000 2.291 145 Q HA -0.104 4.237 4.340 0.002 0.000 0.205 145 Q C 0.965 176.962 176.000 -0.005 0.000 0.970 145 Q CA 1.593 57.392 55.803 -0.006 0.000 0.876 145 Q CB 0.262 28.996 28.738 -0.006 0.000 0.935 145 Q HN 0.521 nan 8.270 nan 0.000 0.455 146 E N -1.280 118.918 120.200 -0.003 0.000 2.340 146 E HA 0.062 4.413 4.350 0.002 0.000 0.194 146 E C 1.612 178.212 176.600 -0.001 0.000 0.996 146 E CA 0.032 56.430 56.400 -0.002 0.000 0.869 146 E CB 0.122 29.822 29.700 -0.001 0.000 0.835 146 E HN 0.195 nan 8.360 nan 0.000 0.493 147 R N 1.032 121.533 120.500 0.002 0.000 2.057 147 R HA -0.064 4.277 4.340 0.002 0.000 0.229 147 R C 2.394 178.697 176.300 0.005 0.000 1.136 147 R CA 1.422 57.525 56.100 0.006 0.000 0.952 147 R CB -0.315 29.991 30.300 0.010 0.000 0.848 147 R HN 0.300 nan 8.270 nan 0.000 0.430 148 I N -1.272 119.298 120.570 0.000 0.000 2.700 148 I HA -0.130 4.042 4.170 0.002 0.000 0.261 148 I C 1.397 177.508 176.117 -0.010 0.000 1.219 148 I CA 1.519 62.815 61.300 -0.006 0.000 1.463 148 I CB -0.170 37.822 38.000 -0.014 0.000 1.092 148 I HN 0.217 nan 8.210 nan 0.000 0.452 149 E N 1.227 121.423 120.200 -0.008 0.000 2.170 149 E HA -0.067 4.284 4.350 0.002 0.000 0.191 149 E C 2.198 178.792 176.600 -0.009 0.000 0.981 149 E CA 0.410 56.806 56.400 -0.008 0.000 0.830 149 E CB 0.129 29.826 29.700 -0.006 0.000 0.775 149 E HN 0.575 nan 8.360 nan 0.000 0.470 150 R N 0.392 120.885 120.500 -0.011 0.000 2.153 150 R HA -0.021 4.320 4.340 0.002 0.000 0.218 150 R C 1.695 177.969 176.300 -0.044 0.000 1.072 150 R CA 0.954 57.040 56.100 -0.022 0.000 0.990 150 R CB -0.002 30.289 30.300 -0.016 0.000 0.889 150 R HN 0.039 nan 8.270 nan 0.000 0.452 151 N N 0.531 119.216 118.700 -0.025 0.000 2.300 151 N HA -0.083 4.658 4.740 0.002 0.000 0.179 151 N C 1.410 176.919 175.510 -0.002 0.000 1.016 151 N CA 0.698 53.731 53.050 -0.029 0.000 0.876 151 N CB 0.059 38.569 38.487 0.037 0.000 0.979 151 N HN 0.172 nan 8.380 nan 0.000 0.432 152 Q N 0.037 119.838 119.800 0.002 0.000 2.152 152 Q HA -0.182 4.159 4.340 0.002 0.000 0.206 152 Q C 1.578 177.613 176.000 0.059 0.000 0.985 152 Q CA 1.183 57.002 55.803 0.027 0.000 0.863 152 Q CB 0.061 28.803 28.738 0.007 0.000 0.904 152 Q HN 0.385 nan 8.270 nan 0.000 0.422 153 Q N 0.342 120.146 119.800 0.006 0.000 2.020 153 Q HA -0.110 4.231 4.340 0.002 0.000 0.198 153 Q C 1.964 177.928 176.000 -0.060 0.000 0.974 153 Q CA 1.210 57.005 55.803 -0.013 0.000 0.829 153 Q CB -0.046 28.672 28.738 -0.033 0.000 0.894 153 Q HN 0.076 nan 8.270 nan 0.000 0.433 154 K N 0.316 120.610 120.400 -0.175 0.000 2.103 154 K HA -0.126 4.196 4.320 0.002 0.000 0.207 154 K C 1.787 178.186 176.600 -0.335 0.000 1.048 154 K CA 0.911 56.934 56.287 -0.441 0.000 0.930 154 K CB -0.613 31.319 32.500 -0.947 0.000 0.716 154 K HN 0.113 nan 8.250 nan 0.000 0.444 155 F N 1.590 121.398 119.950 -0.237 0.000 2.102 155 F HA -0.207 4.321 4.527 0.002 0.000 0.298 155 F C 1.684 177.501 175.800 0.029 0.000 1.105 155 F CA 1.602 59.579 58.000 -0.040 0.000 1.239 155 F CB 0.056 39.041 39.000 -0.025 0.000 0.991 155 F HN -0.135 nan 8.300 nan 0.000 0.474 156 K N 0.303 120.774 120.400 0.118 0.000 2.283 156 K HA -0.138 4.183 4.320 0.002 0.000 0.202 156 K C 1.534 178.127 176.600 -0.012 0.000 1.048 156 K CA 1.257 57.572 56.287 0.047 0.000 0.948 156 K CB -0.453 32.112 32.500 0.108 0.000 0.742 156 K HN 0.387 nan 8.250 nan 0.000 0.458 157 D N 0.484 120.866 120.400 -0.031 0.000 2.137 157 D HA -0.061 4.580 4.640 0.002 0.000 0.202 157 D C 1.814 178.128 176.300 0.024 0.000 0.970 157 D CA 1.012 55.003 54.000 -0.015 0.000 0.837 157 D CB -0.046 40.725 40.800 -0.049 0.000 0.981 157 D HN 0.090 nan 8.370 nan 0.000 0.475 158 A N 1.503 124.334 122.820 0.018 0.000 1.877 158 A HA -0.216 4.105 4.320 0.002 0.000 0.216 158 A C 2.107 179.773 177.584 0.136 0.000 1.186 158 A CA 2.021 54.131 52.037 0.121 0.000 0.620 158 A CB -0.690 18.419 19.000 0.181 0.000 0.822 158 A HN 0.420 nan 8.150 nan 0.000 0.443 159 E N -0.067 120.148 120.200 0.025 0.000 2.106 159 E HA 0.025 4.376 4.350 0.002 0.000 0.192 159 E C 1.941 178.559 176.600 0.030 0.000 0.984 159 E CA 1.086 57.493 56.400 0.011 0.000 0.806 159 E CB -0.418 29.259 29.700 -0.039 0.000 0.750 159 E HN 0.433 nan 8.360 nan 0.000 0.458 160 A N 1.618 124.456 122.820 0.029 0.000 1.902 160 A HA 0.002 4.323 4.320 0.002 0.000 0.217 160 A C 2.487 180.096 177.584 0.042 0.000 1.181 160 A CA 1.865 53.919 52.037 0.029 0.000 0.623 160 A CB -0.772 18.243 19.000 0.025 0.000 0.818 160 A HN 0.443 nan 8.150 nan 0.000 0.443 161 A N -1.750 121.125 122.820 0.092 0.000 1.874 161 A HA 0.006 4.327 4.320 0.002 0.000 0.214 161 A C 2.143 179.775 177.584 0.080 0.000 1.189 161 A CA 1.441 53.548 52.037 0.117 0.000 0.615 161 A CB -0.875 18.273 19.000 0.246 0.000 0.830 161 A HN 0.637 nan 8.150 nan 0.000 0.443 162 Y N 0.766 121.090 120.300 0.040 0.000 2.128 162 Y HA -0.225 4.326 4.550 0.002 0.000 0.284 162 Y C 2.944 178.774 175.900 -0.116 0.000 1.154 162 Y CA 2.026 60.106 58.100 -0.033 0.000 1.149 162 Y CB -0.432 38.011 38.460 -0.030 0.000 0.976 162 Y HN 0.314 nan 8.280 nan 0.000 0.505 163 S N -1.316 114.389 115.700 0.009 0.000 2.399 163 S HA -0.223 4.248 4.470 0.002 0.000 0.231 163 S C 2.355 176.876 174.600 -0.131 0.000 1.022 163 S CA 1.440 59.596 58.200 -0.074 0.000 0.983 163 S CB -0.824 62.361 63.200 -0.024 0.000 0.803 163 S HN 0.611 nan 8.310 nan 0.000 0.480 164 S N 0.566 116.197 115.700 -0.114 0.000 2.345 164 S HA -0.094 4.377 4.470 0.002 0.000 0.220 164 S C 2.000 176.484 174.600 -0.192 0.000 1.031 164 S CA 1.633 59.759 58.200 -0.124 0.000 0.996 164 S CB -0.631 62.518 63.200 -0.085 0.000 0.882 164 S HN 0.615 nan 8.310 nan 0.000 0.445 165 V N 0.096 119.839 119.914 -0.285 0.000 2.759 165 V HA -0.057 4.064 4.120 0.002 0.000 0.256 165 V C 2.249 178.139 176.094 -0.340 0.000 1.080 165 V CA 1.515 63.599 62.300 -0.360 0.000 1.101 165 V CB -1.704 29.763 31.823 -0.593 0.000 0.698 165 V HN 0.679 nan 8.190 nan 0.000 0.477 166 C N 1.109 120.184 119.300 -0.375 0.000 2.508 166 C HA 0.185 4.646 4.460 0.002 0.000 0.280 166 C C 3.341 178.208 174.990 -0.205 0.000 1.262 166 C CA 1.064 59.898 59.018 -0.307 0.000 1.706 166 C CB -1.348 26.185 27.740 -0.345 0.000 2.078 166 C HN 0.681 nan 8.230 nan 0.000 0.480 167 A N 0.570 123.285 122.820 -0.177 0.000 1.958 167 A HA -0.283 4.038 4.320 0.002 0.000 0.221 167 A C 1.831 179.324 177.584 -0.151 0.000 1.178 167 A CA 2.389 54.340 52.037 -0.143 0.000 0.642 167 A CB -0.697 18.236 19.000 -0.112 0.000 0.816 167 A HN 0.653 nan 8.150 nan 0.000 0.453 168 D N -0.645 119.661 120.400 -0.155 0.000 2.084 168 D HA -0.118 4.523 4.640 0.002 0.000 0.196 168 D C 2.005 178.218 176.300 -0.146 0.000 0.985 168 D CA 1.616 55.532 54.000 -0.141 0.000 0.826 168 D CB -0.232 40.483 40.800 -0.141 0.000 0.978 168 D HN 0.489 nan 8.370 nan 0.000 0.456 169 L N 0.589 121.719 121.223 -0.156 0.000 2.072 169 L HA -0.059 4.282 4.340 0.002 0.000 0.205 169 L C 2.387 179.152 176.870 -0.174 0.000 1.079 169 L CA 0.859 55.618 54.840 -0.135 0.000 0.752 169 L CB -0.214 41.780 42.059 -0.107 0.000 0.906 169 L HN -0.072 nan 8.230 nan 0.000 0.436 170 I N 0.050 120.490 120.570 -0.216 0.000 2.145 170 I HA -0.380 3.791 4.170 0.002 0.000 0.244 170 I C 2.721 178.566 176.117 -0.453 0.000 1.075 170 I CA 1.740 62.821 61.300 -0.364 0.000 1.332 170 I CB -0.501 37.311 38.000 -0.313 0.000 1.033 170 I HN 0.528 nan 8.210 nan 0.000 0.410 171 Q N 1.407 121.028 119.800 -0.299 0.000 2.135 171 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 171 Q C 1.037 176.909 176.000 -0.213 0.000 0.981 171 Q CA 1.385 57.038 55.803 -0.250 0.000 0.856 171 Q CB 0.139 28.779 28.738 -0.163 0.000 0.902 171 Q HN 0.465 nan 8.270 nan 0.000 0.425 175 T N 0.308 114.852 114.554 -0.018 0.000 2.929 175 T HA -0.010 4.341 4.350 0.002 0.000 0.271 175 T C 1.606 176.378 174.700 0.119 0.000 1.085 175 T CA 1.503 63.633 62.100 0.050 0.000 1.125 175 T CB 0.001 68.869 68.868 -0.000 0.000 0.874 175 T HN 0.090 nan 8.240 nan 0.000 0.494 176 V N 0.814 120.833 119.914 0.175 0.000 2.379 176 V HA 0.002 4.123 4.120 0.002 0.000 0.243 176 V C 2.098 178.439 176.094 0.410 0.000 1.035 176 V CA 1.428 63.891 62.300 0.270 0.000 1.035 176 V CB -0.593 31.365 31.823 0.226 0.000 0.673 176 V HN 0.722 nan 8.190 nan 0.000 0.457 177 W N 1.783 123.247 121.300 0.273 0.000 2.305 177 W HA -0.274 4.387 4.660 0.001 0.000 0.308 177 W C 2.100 178.804 176.519 0.308 0.000 1.226 177 W CA 2.154 59.719 57.345 0.366 0.000 1.253 177 W CB -0.357 29.396 29.460 0.488 0.000 1.146 177 W HN 0.257 nan 8.180 nan 0.000 0.507 178 K N 0.389 120.959 120.400 0.283 0.000 2.113 178 K HA -0.215 4.106 4.320 0.002 0.000 0.208 178 K C 2.155 178.584 176.600 -0.285 0.000 1.047 178 K CA 2.119 58.405 56.287 -0.002 0.000 0.928 178 K CB -0.267 32.283 32.500 0.084 0.000 0.716 178 K HN 0.135 nan 8.250 nan 0.000 0.446 179 K N 0.175 120.433 120.400 -0.237 0.000 2.057 179 K HA -0.188 4.133 4.320 0.002 0.000 0.207 179 K C 2.166 178.365 176.600 -0.669 0.000 1.049 179 K CA 1.571 57.591 56.287 -0.445 0.000 0.931 179 K CB -0.457 31.719 32.500 -0.540 0.000 0.714 179 K HN 0.522 nan 8.250 nan 0.000 0.440 180 H N 0.795 119.450 119.070 -0.691 0.000 2.357 180 H HA -0.134 4.423 4.556 0.002 0.000 0.296 180 H C 1.869 176.731 175.328 -0.776 0.000 1.108 180 H CA 1.617 57.189 56.048 -0.793 0.000 1.273 180 H CB -0.808 28.420 29.762 -0.891 0.000 1.367 180 H HN -0.066 nan 8.280 nan 0.000 0.498 181 V N 1.199 120.325 119.914 -1.314 0.000 2.252 181 V HA -0.307 3.814 4.120 0.002 0.000 0.249 181 V C 3.114 179.008 176.094 -0.334 0.000 1.056 181 V CA 2.200 64.018 62.300 -0.804 0.000 1.022 181 V CB -1.009 30.404 31.823 -0.683 0.000 0.641 181 V HN 0.568 nan 8.190 nan 0.000 0.445 182 S N 0.163 115.676 115.700 -0.313 0.000 2.368 182 S HA -0.172 4.299 4.470 0.002 0.000 0.225 182 S C 1.961 176.503 174.600 -0.098 0.000 1.030 182 S CA 1.963 60.060 58.200 -0.172 0.000 0.999 182 S CB -0.474 62.621 63.200 -0.175 0.000 0.844 182 S HN 0.681 nan 8.310 nan 0.000 0.459 183 I N -2.123 118.369 120.570 -0.129 0.000 2.716 183 I HA 0.131 4.302 4.170 0.002 0.000 0.259 183 I C 1.813 178.054 176.117 0.206 0.000 1.172 183 I CA 0.918 62.216 61.300 -0.002 0.000 1.478 183 I CB -0.473 37.489 38.000 -0.063 0.000 1.104 183 I HN 0.105 nan 8.210 nan 0.000 0.439 184 F N 2.425 122.356 119.950 -0.031 0.000 2.102 184 F HA -0.082 4.446 4.527 0.002 0.000 0.298 184 F C 2.823 178.629 175.800 0.010 0.000 1.105 184 F CA 1.020 59.030 58.000 0.017 0.000 1.239 184 F CB -1.339 37.690 39.000 0.049 0.000 0.991 184 F HN 0.198 nan 8.300 nan 0.000 0.474 185 A N -0.421 122.514 122.820 0.191 0.000 1.908 185 A HA -0.265 4.056 4.320 0.002 0.000 0.218 185 A C 2.240 179.870 177.584 0.076 0.000 1.181 185 A CA 1.918 54.013 52.037 0.097 0.000 0.627 185 A CB -1.000 18.023 19.000 0.039 0.000 0.818 185 A HN 0.443 nan 8.150 nan 0.000 0.445 186 E N -0.226 120.012 120.200 0.064 0.000 2.058 186 E HA -0.149 4.202 4.350 0.002 0.000 0.194 186 E C 2.194 178.833 176.600 0.066 0.000 0.997 186 E CA 1.164 57.594 56.400 0.050 0.000 0.801 186 E CB -0.310 29.408 29.700 0.031 0.000 0.746 186 E HN 0.539 nan 8.360 nan 0.000 0.450 187 A N 1.515 124.382 122.820 0.079 0.000 1.859 187 A HA -0.262 4.059 4.320 0.002 0.000 0.218 187 A C 2.494 180.125 177.584 0.078 0.000 1.209 187 A CA 2.636 54.710 52.037 0.062 0.000 0.639 187 A CB -1.391 17.631 19.000 0.036 0.000 0.835 187 A HN 0.469 nan 8.150 nan 0.000 0.450 188 A N -0.523 122.355 122.820 0.096 0.000 1.881 188 A HA -0.240 4.081 4.320 0.002 0.000 0.219 188 A C 2.466 180.185 177.584 0.225 0.000 1.215 188 A CA 2.947 55.087 52.037 0.171 0.000 0.648 188 A CB -1.372 17.718 19.000 0.149 0.000 0.832 188 A HN 0.620 nan 8.150 nan 0.000 0.455 189 S N 0.003 115.790 115.700 0.145 0.000 2.359 189 S HA -0.159 4.312 4.470 0.002 0.000 0.223 189 S C 2.323 177.004 174.600 0.135 0.000 1.039 189 S CA 1.722 59.999 58.200 0.128 0.000 1.042 189 S CB -0.811 62.430 63.200 0.068 0.000 0.915 189 S HN 0.955 nan 8.310 nan 0.000 0.439 190 A N 1.140 124.014 122.820 0.090 0.000 1.902 190 A HA -0.052 4.270 4.320 0.002 0.000 0.217 190 A C 2.393 180.012 177.584 0.057 0.000 1.181 190 A CA 1.632 53.704 52.037 0.057 0.000 0.623 190 A CB -0.998 18.023 19.000 0.036 0.000 0.818 190 A HN 0.333 nan 8.150 nan 0.000 0.443 191 V N -2.063 117.893 119.914 0.069 0.000 2.237 191 V HA -0.305 3.816 4.120 0.002 0.000 0.245 191 V C 2.271 178.361 176.094 -0.007 0.000 1.046 191 V CA 2.085 64.389 62.300 0.007 0.000 1.007 191 V CB -1.066 30.731 31.823 -0.043 0.000 0.638 191 V HN 0.801 nan 8.190 nan 0.000 0.445 192 W N 0.062 121.385 121.300 0.038 0.000 2.335 192 W HA -0.217 4.444 4.660 0.001 0.000 0.311 192 W C 3.085 179.610 176.519 0.011 0.000 1.213 192 W CA 2.128 59.498 57.345 0.041 0.000 1.274 192 W CB -0.867 28.613 29.460 0.034 0.000 1.148 192 W HN 0.185 nan 8.180 nan 0.000 0.498 193 S N -0.346 115.493 115.700 0.231 0.000 2.390 193 S HA -0.312 4.159 4.470 0.002 0.000 0.234 193 S C 1.799 176.396 174.600 -0.005 0.000 1.063 193 S CA 2.609 60.863 58.200 0.090 0.000 1.108 193 S CB -0.901 62.326 63.200 0.046 0.000 0.975 193 S HN 0.274 nan 8.310 nan 0.000 0.442 194 T N 2.070 116.594 114.554 -0.049 0.000 2.701 194 T HA -0.055 4.296 4.350 0.002 0.000 0.263 194 T C 2.073 176.630 174.700 -0.238 0.000 1.040 194 T CA 1.370 63.352 62.100 -0.197 0.000 1.147 194 T CB -0.392 68.394 68.868 -0.136 0.000 0.865 194 T HN 0.409 nan 8.240 nan 0.000 0.426 195 Q N 0.636 120.402 119.800 -0.057 0.000 2.061 195 Q HA -0.055 4.286 4.340 0.002 0.000 0.204 195 Q C 2.428 178.451 176.000 0.038 0.000 0.984 195 Q CA 1.035 56.861 55.803 0.039 0.000 0.846 195 Q CB -0.928 27.798 28.738 -0.020 0.000 0.902 195 Q HN 0.358 nan 8.270 nan 0.000 0.421 196 L N 1.369 122.657 121.223 0.109 0.000 2.012 196 L HA -0.235 4.106 4.340 0.002 0.000 0.210 196 L C 2.319 179.190 176.870 0.000 0.000 1.073 196 L CA 1.894 56.814 54.840 0.134 0.000 0.748 196 L CB -0.649 41.517 42.059 0.179 0.000 0.891 196 L HN 0.227 nan 8.230 nan 0.000 0.431 197 Q N -1.931 117.800 119.800 -0.115 0.000 2.152 197 Q HA -0.261 4.080 4.340 0.002 0.000 0.206 197 Q C 2.150 178.014 176.000 -0.227 0.000 0.985 197 Q CA 2.065 57.751 55.803 -0.196 0.000 0.863 197 Q CB -0.293 28.258 28.738 -0.313 0.000 0.904 197 Q HN 0.536 nan 8.270 nan 0.000 0.422 198 Y N -0.174 119.906 120.300 -0.368 0.000 2.200 198 Y HA -0.159 4.392 4.550 0.002 0.000 0.290 198 Y C 2.354 178.057 175.900 -0.329 0.000 1.137 198 Y CA 0.867 58.589 58.100 -0.630 0.000 1.163 198 Y CB -0.782 36.582 38.460 -1.826 0.000 0.988 198 Y HN 0.121 nan 8.280 nan 0.000 0.518 199 A N 0.264 123.067 122.820 -0.028 0.000 1.877 199 A HA -0.230 4.091 4.320 0.002 0.000 0.216 199 A C 2.248 179.926 177.584 0.156 0.000 1.186 199 A CA 1.921 54.090 52.037 0.222 0.000 0.620 199 A CB -0.615 18.548 19.000 0.273 0.000 0.822 199 A HN 0.397 nan 8.150 nan 0.000 0.443 200 K N -0.382 120.077 120.400 0.099 0.000 2.074 200 K HA -0.188 4.133 4.320 0.002 0.000 0.209 200 K C 2.253 178.918 176.600 0.110 0.000 1.048 200 K CA 1.332 57.667 56.287 0.080 0.000 0.926 200 K CB -0.361 32.162 32.500 0.039 0.000 0.713 200 K HN 0.483 nan 8.250 nan 0.000 0.444 201 A N 1.123 124.038 122.820 0.159 0.000 1.898 201 A HA -0.132 4.189 4.320 0.002 0.000 0.216 201 A C 2.090 179.896 177.584 0.371 0.000 1.181 201 A CA 1.009 53.204 52.037 0.264 0.000 0.620 201 A CB -0.442 18.745 19.000 0.311 0.000 0.819 201 A HN 0.216 nan 8.150 nan 0.000 0.442 202 L N 0.092 121.498 121.223 0.304 0.000 2.017 202 L HA -0.163 4.178 4.340 0.002 0.000 0.208 202 L C 2.314 179.171 176.870 -0.021 0.000 1.073 202 L CA 2.278 57.060 54.840 -0.097 0.000 0.745 202 L CB -0.487 41.441 42.059 -0.219 0.000 0.894 202 L HN 0.505 nan 8.230 nan 0.000 0.432 203 E N -0.668 119.561 120.200 0.048 0.000 2.077 203 E HA -0.233 4.119 4.350 0.002 0.000 0.193 203 E C 2.161 178.791 176.600 0.051 0.000 0.989 203 E CA 1.118 57.543 56.400 0.042 0.000 0.800 203 E CB -0.315 29.418 29.700 0.055 0.000 0.746 203 E HN 0.642 nan 8.360 nan 0.000 0.452 204 A N 1.565 124.430 122.820 0.075 0.000 1.902 204 A HA -0.124 4.197 4.320 0.002 0.000 0.217 204 A C 2.401 180.032 177.584 0.078 0.000 1.181 204 A CA 1.713 53.793 52.037 0.071 0.000 0.623 204 A CB -0.609 18.436 19.000 0.076 0.000 0.818 204 A HN 0.292 nan 8.150 nan 0.000 0.443 205 A N -0.342 122.546 122.820 0.112 0.000 2.019 205 A HA 0.206 4.528 4.320 0.002 0.000 0.219 205 A C 2.335 179.961 177.584 0.069 0.000 1.164 205 A CA 1.781 53.889 52.037 0.118 0.000 0.644 205 A CB -0.757 18.374 19.000 0.218 0.000 0.805 205 A HN 1.065 nan 8.150 nan 0.000 0.449 206 A N -0.080 122.765 122.820 0.041 0.000 2.119 206 A HA -0.093 4.228 4.320 0.002 0.000 0.217 206 A C 1.768 179.379 177.584 0.045 0.000 1.153 206 A CA 1.134 53.188 52.037 0.028 0.000 0.692 206 A CB -0.562 18.442 19.000 0.007 0.000 0.799 206 A HN 0.513 nan 8.150 nan 0.000 0.458 207 N N 0.704 119.432 118.700 0.046 0.000 2.096 207 N HA -0.168 4.573 4.740 0.002 0.000 0.195 207 N C -0.771 174.773 175.510 0.057 0.000 1.017 207 N CA 2.011 55.087 53.050 0.045 0.000 0.870 207 N CB -1.523 36.987 38.487 0.038 0.000 1.024 207 N HN 0.323 nan 8.380 nan 0.000 0.434 208 P HA -0.082 nan 4.420 nan 0.000 0.217 208 P C 1.322 178.727 177.300 0.175 0.000 1.148 208 P CA 1.061 64.220 63.100 0.097 0.000 0.828 208 P CB 0.030 31.775 31.700 0.074 0.000 0.783 209 I N -2.414 118.248 120.570 0.153 0.000 3.035 209 I HA -0.087 4.084 4.170 0.002 0.000 0.271 209 I C 2.075 178.322 176.117 0.217 0.000 1.190 209 I CA 0.251 61.693 61.300 0.237 0.000 1.472 209 I CB -0.534 37.527 38.000 0.101 0.000 1.116 209 I HN -0.259 nan 8.210 nan 0.000 0.443 210 V N 2.677 122.654 119.914 0.106 0.000 2.252 210 V HA -0.275 3.847 4.120 0.002 0.000 0.255 210 V C -0.027 176.084 176.094 0.028 0.000 1.071 210 V CA 2.574 64.908 62.300 0.056 0.000 1.050 210 V CB -2.281 29.559 31.823 0.029 0.000 0.654 210 V HN 0.365 nan 8.190 nan 0.000 0.448 211 P HA -0.205 nan 4.420 nan 0.000 0.216 211 P C 1.404 178.602 177.300 -0.170 0.000 1.153 211 P CA 1.961 64.964 63.100 -0.163 0.000 0.858 211 P CB -0.217 31.281 31.700 -0.337 0.000 0.789 212 Y N -0.345 119.955 120.300 0.001 0.000 2.314 212 Y HA -0.047 4.504 4.550 0.002 0.000 0.293 212 Y C 2.614 178.516 175.900 0.004 0.000 1.129 212 Y CA 0.578 58.680 58.100 0.003 0.000 1.201 212 Y CB -1.232 37.229 38.460 0.002 0.000 0.999 212 Y HN -0.191 nan 8.280 nan 0.000 0.541 213 L N -0.351 120.958 121.223 0.143 0.000 2.275 213 L HA -0.222 4.120 4.340 0.002 0.000 0.215 213 L C 2.076 178.978 176.870 0.052 0.000 1.119 213 L CA 1.156 56.047 54.840 0.086 0.000 0.790 213 L CB -0.509 41.587 42.059 0.063 0.000 0.919 213 L HN 0.263 nan 8.230 nan 0.000 0.443 214 Q N -0.354 119.468 119.800 0.036 0.000 2.291 214 Q HA -0.205 4.136 4.340 0.002 0.000 0.205 214 Q C 2.056 178.069 176.000 0.020 0.000 0.970 214 Q CA 0.950 56.764 55.803 0.018 0.000 0.876 214 Q CB -0.027 28.712 28.738 0.001 0.000 0.935 214 Q HN 0.542 nan 8.270 nan 0.000 0.455 215 Q N -0.148 119.671 119.800 0.031 0.000 2.436 215 Q HA -0.148 4.193 4.340 0.002 0.000 0.209 215 Q C 1.027 177.045 176.000 0.030 0.000 0.965 215 Q CA 0.862 56.684 55.803 0.031 0.000 0.910 215 Q CB 0.374 29.139 28.738 0.045 0.000 0.980 215 Q HN 0.268 nan 8.270 nan 0.000 0.491 216 E N 0.108 120.327 120.200 0.031 0.000 2.175 216 E HA -0.039 4.312 4.350 0.002 0.000 0.195 216 E C 1.287 177.898 176.600 0.019 0.000 0.934 216 E CA 0.495 56.911 56.400 0.026 0.000 0.870 216 E CB 0.092 29.809 29.700 0.029 0.000 0.838 216 E HN 0.249 nan 8.360 nan 0.000 0.474 217 E N 0.947 121.158 120.200 0.019 0.000 2.284 217 E HA -0.268 4.083 4.350 0.002 0.000 0.200 217 E C 1.823 178.430 176.600 0.011 0.000 1.008 217 E CA 1.346 57.754 56.400 0.014 0.000 0.829 217 E CB -0.103 29.605 29.700 0.014 0.000 0.744 217 E HN 0.343 nan 8.360 nan 0.000 0.491 218 Q N 0.434 120.241 119.800 0.011 0.000 2.165 218 Q HA 0.027 4.368 4.340 0.002 0.000 0.197 218 Q C 0.257 176.262 176.000 0.009 0.000 0.952 218 Q CA 0.209 56.018 55.803 0.009 0.000 0.848 218 Q CB 0.203 28.947 28.738 0.009 0.000 0.931 218 Q HN 0.261 nan 8.270 nan 0.000 0.470 219 E N 1.059 121.266 120.200 0.011 0.000 2.465 219 E HA -0.096 4.255 4.350 0.002 0.000 0.260 219 E C 0.293 176.898 176.600 0.008 0.000 0.980 219 E CA 0.450 56.856 56.400 0.010 0.000 0.927 219 E CB 0.615 30.322 29.700 0.012 0.000 0.934 219 E HN 0.251 nan 8.360 nan 0.000 0.459 220 E N 2.852 123.056 120.200 0.006 0.000 3.383 220 E HA -0.009 4.342 4.350 0.002 0.000 0.256 220 E C -0.767 175.836 176.600 0.004 0.000 1.197 220 E CA 0.067 56.470 56.400 0.005 0.000 1.851 220 E CB 0.308 30.011 29.700 0.005 0.000 2.128 220 E HN 0.545 nan 8.360 nan 0.000 0.951 221 E N 0.000 120.203 120.200 0.004 0.000 2.725 221 E HA 0.000 4.351 4.350 0.002 0.000 0.291 221 E CA 0.000 56.402 56.400 0.004 0.000 0.976 221 E CB 0.000 29.702 29.700 0.004 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440