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 1f4z_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIQ DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.568 174.700 -0.219 0.000 1.109 5 T CA 0.000 61.797 62.100 -0.505 0.000 1.349 5 T CB 0.000 68.678 68.868 -0.317 0.000 0.612 6 G N -0.166 108.581 108.800 -0.088 0.000 2.534 6 G HA2 0.137 4.099 3.960 0.002 0.000 0.217 6 G HA3 0.137 4.099 3.960 0.002 0.000 0.217 6 G C 0.573 175.517 174.900 0.073 0.000 1.128 6 G CA -0.048 45.052 45.100 0.000 0.000 0.784 6 G HN 0.743 nan 8.290 nan 0.000 0.542 7 R N 0.595 121.167 120.500 0.120 0.000 2.210 7 R HA 0.232 4.574 4.340 0.002 0.000 0.338 7 R C -1.681 174.803 176.300 0.306 0.000 1.062 7 R CA -1.604 54.612 56.100 0.193 0.000 0.902 7 R CB 1.400 31.828 30.300 0.213 0.000 1.050 7 R HN 0.033 nan 8.270 nan 0.000 0.461 8 P HA -0.203 nan 4.420 nan 0.000 0.220 8 P C 0.756 178.048 177.300 -0.013 0.000 1.148 8 P CA 0.995 64.175 63.100 0.133 0.000 0.803 8 P CB 0.227 31.982 31.700 0.093 0.000 0.782 9 E N 0.173 120.435 120.200 0.104 0.000 2.516 9 E HA -0.155 4.197 4.350 0.002 0.000 0.199 9 E C 1.620 178.196 176.600 -0.040 0.000 1.069 9 E CA 0.446 56.900 56.400 0.090 0.000 0.876 9 E CB -1.205 28.638 29.700 0.238 0.000 0.843 9 E HN 0.515 nan 8.360 nan 0.000 0.530 10 W N 1.070 122.326 121.300 -0.074 0.000 2.342 10 W HA -0.180 4.481 4.660 0.002 0.000 0.297 10 W C 1.552 177.994 176.519 -0.129 0.000 1.213 10 W CA 0.451 57.755 57.345 -0.069 0.000 1.251 10 W CB -0.911 28.516 29.460 -0.054 0.000 1.136 10 W HN 0.044 nan 8.180 nan 0.000 0.526 11 I N 1.019 120.679 120.570 -1.517 0.000 2.361 11 I HA -0.153 4.019 4.170 0.002 0.000 0.251 11 I C 2.061 177.753 176.117 -0.709 0.000 1.133 11 I CA 1.006 61.350 61.300 -1.592 0.000 1.413 11 I CB -0.924 35.945 38.000 -1.885 0.000 1.073 11 I HN 0.071 nan 8.210 nan 0.000 0.424 12 W N -0.203 120.932 121.300 -0.275 0.000 2.476 12 W HA -0.024 4.637 4.660 0.002 0.000 0.281 12 W C 2.292 178.807 176.519 -0.008 0.000 1.230 12 W CA 0.126 57.402 57.345 -0.116 0.000 1.287 12 W CB -0.404 29.014 29.460 -0.070 0.000 1.108 12 W HN 0.030 nan 8.180 nan 0.000 0.567 13 L N 0.149 121.489 121.223 0.195 0.000 2.109 13 L HA -0.100 4.242 4.340 0.002 0.000 0.207 13 L C 2.658 179.654 176.870 0.210 0.000 1.086 13 L CA 1.106 56.083 54.840 0.228 0.000 0.760 13 L CB -1.117 40.998 42.059 0.092 0.000 0.910 13 L HN 0.002 nan 8.230 nan 0.000 0.437 14 A N 0.053 122.958 122.820 0.142 0.000 1.872 14 A HA -0.143 4.178 4.320 0.002 0.000 0.214 14 A C 2.287 179.931 177.584 0.100 0.000 1.187 14 A CA 1.005 53.136 52.037 0.157 0.000 0.614 14 A CB -0.666 18.477 19.000 0.239 0.000 0.826 14 A HN 0.311 nan 8.150 nan 0.000 0.442 15 L N -0.440 120.812 121.223 0.048 0.000 2.042 15 L HA -0.181 4.160 4.340 0.002 0.000 0.210 15 L C 2.576 179.467 176.870 0.035 0.000 1.076 15 L CA 1.700 56.575 54.840 0.058 0.000 0.749 15 L CB -0.749 41.375 42.059 0.109 0.000 0.893 15 L HN 0.497 nan 8.230 nan 0.000 0.432 16 G N -1.569 107.240 108.800 0.016 0.000 2.418 16 G HA2 -0.250 3.712 3.960 0.002 0.000 0.217 16 G HA3 -0.250 3.712 3.960 0.002 0.000 0.217 16 G C 1.457 176.230 174.900 -0.211 0.000 1.158 16 G CA 1.124 46.065 45.100 -0.266 0.000 0.771 16 G HN 0.328 nan 8.290 nan 0.000 0.545 17 T N 1.649 116.224 114.554 0.034 0.000 2.708 17 T HA -0.022 4.329 4.350 0.002 0.000 0.266 17 T C 2.830 177.668 174.700 0.230 0.000 1.037 17 T CA 1.638 63.823 62.100 0.141 0.000 1.146 17 T CB -0.405 68.540 68.868 0.128 0.000 0.865 17 T HN 0.370 nan 8.240 nan 0.000 0.435 18 A N 1.079 123.990 122.820 0.152 0.000 1.902 18 A HA 0.011 4.332 4.320 0.002 0.000 0.217 18 A C 2.291 179.927 177.584 0.087 0.000 1.181 18 A CA 1.262 53.380 52.037 0.135 0.000 0.623 18 A CB -0.780 18.273 19.000 0.090 0.000 0.818 18 A HN 0.490 nan 8.150 nan 0.000 0.443 19 L N -1.101 120.144 121.223 0.037 0.000 2.109 19 L HA -0.127 4.215 4.340 0.002 0.000 0.207 19 L C 2.682 179.565 176.870 0.022 0.000 1.086 19 L CA 0.664 55.507 54.840 0.004 0.000 0.760 19 L CB -0.482 41.561 42.059 -0.027 0.000 0.910 19 L HN 0.303 nan 8.230 nan 0.000 0.437 20 M N -0.150 119.479 119.600 0.049 0.000 2.159 20 M HA -0.077 4.404 4.480 0.002 0.000 0.263 20 M C 2.387 178.775 176.300 0.146 0.000 1.063 20 M CA 1.690 57.063 55.300 0.122 0.000 1.110 20 M CB -1.679 31.029 32.600 0.179 0.000 1.374 20 M HN 0.306 nan 8.290 nan 0.000 0.411 21 G N 0.393 109.302 108.800 0.182 0.000 2.418 21 G HA2 -0.135 3.826 3.960 0.002 0.000 0.217 21 G HA3 -0.135 3.826 3.960 0.002 0.000 0.217 21 G C 1.470 176.310 174.900 -0.100 0.000 1.158 21 G CA 0.516 45.556 45.100 -0.101 0.000 0.771 21 G HN 0.297 nan 8.290 nan 0.000 0.545 22 L N 1.483 122.686 121.223 -0.034 0.000 2.056 22 L HA 0.161 4.502 4.340 0.002 0.000 0.207 22 L C 3.069 179.901 176.870 -0.063 0.000 1.078 22 L CA 1.509 56.321 54.840 -0.046 0.000 0.749 22 L CB -1.244 40.791 42.059 -0.040 0.000 0.901 22 L HN 0.241 nan 8.230 nan 0.000 0.433 23 G N -1.458 107.298 108.800 -0.074 0.000 2.418 23 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 23 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 23 G C 1.557 176.396 174.900 -0.102 0.000 1.158 23 G CA 1.356 46.354 45.100 -0.170 0.000 0.771 23 G HN 0.379 nan 8.290 nan 0.000 0.545 24 T N 1.529 116.113 114.554 0.050 0.000 2.684 24 T HA -0.069 4.283 4.350 0.002 0.000 0.267 24 T C 2.427 177.171 174.700 0.073 0.000 1.036 24 T CA 1.078 63.254 62.100 0.126 0.000 1.148 24 T CB -0.263 68.634 68.868 0.048 0.000 0.863 24 T HN 0.161 nan 8.240 nan 0.000 0.436 25 L N -0.428 120.791 121.223 -0.007 0.000 2.083 25 L HA -0.100 4.242 4.340 0.002 0.000 0.209 25 L C 2.390 179.276 176.870 0.026 0.000 1.083 25 L CA 1.435 56.273 54.840 -0.003 0.000 0.752 25 L CB -0.634 41.408 42.059 -0.028 0.000 0.899 25 L HN 0.252 nan 8.230 nan 0.000 0.433 26 Y N 0.561 120.786 120.300 -0.125 0.000 2.070 26 Y HA -0.306 4.245 4.550 0.002 0.000 0.280 26 Y C 2.349 178.231 175.900 -0.030 0.000 1.148 26 Y CA 1.645 59.653 58.100 -0.153 0.000 1.125 26 Y CB -0.499 37.762 38.460 -0.332 0.000 0.975 26 Y HN -0.032 nan 8.280 nan 0.000 0.492 27 F N -0.207 119.785 119.950 0.070 0.000 2.216 27 F HA -0.203 4.325 4.527 0.002 0.000 0.300 27 F C 2.397 178.219 175.800 0.037 0.000 1.085 27 F CA 1.004 59.033 58.000 0.050 0.000 1.326 27 F CB -1.120 37.979 39.000 0.164 0.000 1.027 27 F HN 0.124 nan 8.300 nan 0.000 0.497 28 L N -0.887 120.446 121.223 0.184 0.000 2.017 28 L HA -0.204 4.138 4.340 0.002 0.000 0.208 28 L C 2.392 179.269 176.870 0.012 0.000 1.073 28 L CA 0.977 55.874 54.840 0.095 0.000 0.745 28 L CB -0.564 41.530 42.059 0.058 0.000 0.894 28 L HN -0.029 nan 8.230 nan 0.000 0.432 29 V N -0.467 119.425 119.914 -0.036 0.000 2.307 29 V HA -0.258 3.863 4.120 0.002 0.000 0.245 29 V C 2.539 178.562 176.094 -0.118 0.000 1.045 29 V CA 1.433 63.688 62.300 -0.074 0.000 1.024 29 V CB -0.494 31.284 31.823 -0.074 0.000 0.651 29 V HN 0.373 nan 8.190 nan 0.000 0.449 30 K N 0.324 120.610 120.400 -0.190 0.000 2.113 30 K HA -0.175 4.147 4.320 0.002 0.000 0.208 30 K C 1.998 178.506 176.600 -0.153 0.000 1.047 30 K CA 1.641 57.831 56.287 -0.162 0.000 0.928 30 K CB -0.635 31.746 32.500 -0.198 0.000 0.716 30 K HN 0.561 nan 8.250 nan 0.000 0.446 31 G N 0.544 109.244 108.800 -0.167 0.000 2.744 31 G HA2 -0.056 3.906 3.960 0.002 0.000 0.211 31 G HA3 -0.056 3.906 3.960 0.002 0.000 0.211 31 G C 0.570 175.264 174.900 -0.343 0.000 1.143 31 G CA -0.198 44.577 45.100 -0.541 0.000 0.788 31 G HN 0.172 nan 8.290 nan 0.000 0.534 32 M N 0.260 119.750 119.600 -0.183 0.000 2.228 32 M HA 0.402 4.883 4.480 0.002 0.000 0.351 32 M C 1.529 177.758 176.300 -0.118 0.000 1.233 32 M CA 1.300 56.528 55.300 -0.120 0.000 1.129 32 M CB 1.166 33.722 32.600 -0.073 0.000 1.604 32 M HN 0.233 nan 8.290 nan 0.000 0.457 33 G N 1.424 110.172 108.800 -0.087 0.000 2.317 33 G HA2 -0.217 3.744 3.960 0.002 0.000 0.227 33 G HA3 -0.217 3.744 3.960 0.002 0.000 0.227 33 G C 0.019 174.888 174.900 -0.051 0.000 1.042 33 G CA -0.200 44.866 45.100 -0.057 0.000 0.623 33 G HN 0.595 nan 8.290 nan 0.000 0.509 34 V N 2.879 122.728 119.914 -0.108 0.000 2.475 34 V HA 0.337 4.459 4.120 0.002 0.000 0.292 34 V C 1.633 177.719 176.094 -0.013 0.000 1.003 34 V CA 1.550 63.813 62.300 -0.062 0.000 1.120 34 V CB 1.000 32.679 31.823 -0.241 0.000 0.937 34 V HN 1.016 nan 8.190 nan 0.000 0.476 35 S N 1.752 117.482 115.700 0.050 0.000 2.505 35 S HA 0.061 4.533 4.470 0.002 0.000 0.216 35 S C 0.533 175.174 174.600 0.068 0.000 1.018 35 S CA -0.112 58.114 58.200 0.042 0.000 0.911 35 S CB -0.133 63.089 63.200 0.036 0.000 0.818 35 S HN 0.764 nan 8.310 nan 0.000 0.497 36 D N 4.404 124.882 120.400 0.130 0.000 2.472 36 D HA 0.151 4.792 4.640 0.002 0.000 0.248 36 D C -1.097 175.238 176.300 0.058 0.000 1.174 36 D CA -1.399 52.680 54.000 0.132 0.000 0.883 36 D CB 0.993 41.952 40.800 0.265 0.000 1.149 36 D HN 0.034 nan 8.370 nan 0.000 0.488 37 P HA -0.188 nan 4.420 nan 0.000 0.215 37 P C 0.724 178.013 177.300 -0.017 0.000 1.163 37 P CA 1.204 64.308 63.100 0.007 0.000 0.894 37 P CB 0.191 31.894 31.700 0.005 0.000 0.791 38 D N -0.409 119.989 120.400 -0.004 0.000 2.092 38 D HA -0.136 4.506 4.640 0.002 0.000 0.193 38 D C 2.189 178.484 176.300 -0.009 0.000 0.994 38 D CA 1.845 55.832 54.000 -0.023 0.000 0.828 38 D CB -0.989 39.845 40.800 0.057 0.000 0.963 38 D HN 0.051 nan 8.370 nan 0.000 0.450 39 A N 0.482 123.273 122.820 -0.049 0.000 1.940 39 A HA -0.260 4.061 4.320 0.002 0.000 0.219 39 A C 1.983 179.625 177.584 0.097 0.000 1.176 39 A CA 1.783 53.733 52.037 -0.145 0.000 0.631 39 A CB -0.487 18.097 19.000 -0.693 0.000 0.814 39 A HN 0.155 nan 8.150 nan 0.000 0.446 40 K N -0.142 120.283 120.400 0.041 0.000 2.147 40 K HA -0.131 4.190 4.320 0.002 0.000 0.205 40 K C 2.004 178.625 176.600 0.036 0.000 1.049 40 K CA 1.634 57.958 56.287 0.062 0.000 0.936 40 K CB -0.111 32.395 32.500 0.009 0.000 0.722 40 K HN 0.506 nan 8.250 nan 0.000 0.446 41 K N -0.148 120.203 120.400 -0.081 0.000 2.025 41 K HA -0.083 4.238 4.320 0.002 0.000 0.207 41 K C 1.909 178.397 176.600 -0.187 0.000 1.049 41 K CA 1.377 57.550 56.287 -0.190 0.000 0.933 41 K CB -0.181 32.099 32.500 -0.368 0.000 0.714 41 K HN 0.010 nan 8.250 nan 0.000 0.438 42 F N 0.029 119.944 119.950 -0.058 0.000 2.171 42 F HA -0.169 4.359 4.527 0.002 0.000 0.300 42 F C 2.144 177.832 175.800 -0.186 0.000 1.090 42 F CA 1.163 59.084 58.000 -0.132 0.000 1.293 42 F CB -0.714 38.156 39.000 -0.218 0.000 1.013 42 F HN 0.007 nan 8.300 nan 0.000 0.486 43 Y N -0.181 120.146 120.300 0.046 0.000 2.181 43 Y HA -0.187 4.364 4.550 0.002 0.000 0.288 43 Y C 2.506 178.393 175.900 -0.021 0.000 1.146 43 Y CA 1.180 59.270 58.100 -0.017 0.000 1.164 43 Y CB -0.972 37.479 38.460 -0.014 0.000 0.982 43 Y HN 0.019 nan 8.280 nan 0.000 0.515 44 A N 0.188 123.087 122.820 0.132 0.000 1.865 44 A HA -0.203 4.119 4.320 0.002 0.000 0.217 44 A C 2.215 179.829 177.584 0.050 0.000 1.191 44 A CA 2.022 54.105 52.037 0.075 0.000 0.623 44 A CB -1.141 17.880 19.000 0.035 0.000 0.826 44 A HN 0.447 nan 8.150 nan 0.000 0.444 45 I N -0.322 120.264 120.570 0.026 0.000 2.163 45 I HA -0.241 3.930 4.170 0.002 0.000 0.243 45 I C 2.441 178.572 176.117 0.024 0.000 1.085 45 I CA 1.914 63.235 61.300 0.035 0.000 1.347 45 I CB -0.421 37.608 38.000 0.047 0.000 1.044 45 I HN 0.260 nan 8.210 nan 0.000 0.408 46 T N -0.781 113.740 114.554 -0.055 0.000 3.023 46 T HA -0.078 4.274 4.350 0.002 0.000 0.266 46 T C 1.808 176.352 174.700 -0.260 0.000 1.093 46 T CA 1.506 63.469 62.100 -0.228 0.000 1.129 46 T CB -0.151 68.428 68.868 -0.481 0.000 0.899 46 T HN 0.363 nan 8.240 nan 0.000 0.491 47 T N 1.889 116.417 114.554 -0.043 0.000 2.939 47 T HA 0.238 4.590 4.350 0.002 0.000 0.254 47 T C 1.900 176.702 174.700 0.169 0.000 1.041 47 T CA 0.191 62.389 62.100 0.164 0.000 1.142 47 T CB -0.192 68.794 68.868 0.197 0.000 0.874 47 T HN 0.172 nan 8.240 nan 0.000 0.452 48 L N 1.220 122.512 121.223 0.115 0.000 2.083 48 L HA -0.090 4.251 4.340 0.002 0.000 0.209 48 L C 2.508 179.462 176.870 0.140 0.000 1.083 48 L CA 1.236 56.143 54.840 0.112 0.000 0.752 48 L CB -0.424 41.684 42.059 0.081 0.000 0.899 48 L HN 0.161 nan 8.230 nan 0.000 0.433 49 V N 1.106 121.103 119.914 0.139 0.000 2.233 49 V HA -0.178 3.943 4.120 0.002 0.000 0.247 49 V C -0.386 175.831 176.094 0.206 0.000 1.050 49 V CA 2.318 64.716 62.300 0.163 0.000 1.010 49 V CB -1.690 30.216 31.823 0.138 0.000 0.637 49 V HN 0.383 nan 8.190 nan 0.000 0.444 50 P HA -0.056 nan 4.420 nan 0.000 0.229 50 P C 1.393 178.855 177.300 0.270 0.000 1.160 50 P CA 1.679 64.939 63.100 0.267 0.000 0.777 50 P CB 0.069 31.964 31.700 0.325 0.000 0.814 51 A N 0.549 123.512 122.820 0.237 0.000 1.873 51 A HA -0.124 4.197 4.320 0.002 0.000 0.215 51 A C 2.311 180.059 177.584 0.272 0.000 1.186 51 A CA 1.202 53.376 52.037 0.228 0.000 0.616 51 A CB -1.472 17.623 19.000 0.159 0.000 0.823 51 A HN 0.094 nan 8.150 nan 0.000 0.442 52 I N -0.111 120.587 120.570 0.213 0.000 2.142 52 I HA -0.295 3.876 4.170 0.002 0.000 0.240 52 I C 2.993 179.244 176.117 0.223 0.000 1.078 52 I CA 1.176 62.593 61.300 0.196 0.000 1.343 52 I CB -0.389 37.721 38.000 0.183 0.000 1.046 52 I HN 0.348 nan 8.210 nan 0.000 0.405 53 A N 0.690 123.663 122.820 0.254 0.000 1.940 53 A HA -0.278 4.043 4.320 0.002 0.000 0.219 53 A C 2.250 180.029 177.584 0.324 0.000 1.176 53 A CA 1.650 53.865 52.037 0.297 0.000 0.631 53 A CB -1.065 18.114 19.000 0.299 0.000 0.814 53 A HN 0.497 nan 8.150 nan 0.000 0.446 54 F N 2.167 122.219 119.950 0.170 0.000 2.065 54 F HA -0.258 4.269 4.527 0.001 0.000 0.298 54 F C 2.689 178.575 175.800 0.142 0.000 1.112 54 F CA 2.780 60.866 58.000 0.143 0.000 1.212 54 F CB -0.879 38.182 39.000 0.102 0.000 0.975 54 F HN 0.333 nan 8.300 nan 0.000 0.476 55 T N -1.581 112.972 114.554 -0.002 0.000 2.867 55 T HA -0.182 4.169 4.350 0.002 0.000 0.268 55 T C 1.925 176.539 174.700 -0.143 0.000 1.057 55 T CA 1.433 63.433 62.100 -0.167 0.000 1.136 55 T CB -0.423 68.471 68.868 0.044 0.000 0.874 55 T HN 0.263 nan 8.240 nan 0.000 0.466 56 M N -0.142 119.434 119.600 -0.039 0.000 2.200 56 M HA 0.123 4.605 4.480 0.002 0.000 0.265 56 M C 2.127 178.298 176.300 -0.216 0.000 1.066 56 M CA 1.210 56.444 55.300 -0.112 0.000 1.127 56 M CB -1.178 31.372 32.600 -0.083 0.000 1.379 56 M HN 0.287 nan 8.290 nan 0.000 0.420 57 Y N 0.526 120.724 120.300 -0.171 0.000 2.224 57 Y HA -0.218 4.333 4.550 0.002 0.000 0.289 57 Y C 2.375 178.158 175.900 -0.194 0.000 1.146 57 Y CA 1.291 59.293 58.100 -0.164 0.000 1.182 57 Y CB -0.451 37.958 38.460 -0.085 0.000 0.983 57 Y HN 0.117 nan 8.280 nan 0.000 0.524 58 L N -0.252 120.860 121.223 -0.184 0.000 2.093 58 L HA -0.178 4.164 4.340 0.002 0.000 0.208 58 L C 2.527 179.317 176.870 -0.133 0.000 1.085 58 L CA 2.098 56.807 54.840 -0.219 0.000 0.755 58 L CB -0.956 40.823 42.059 -0.467 0.000 0.904 58 L HN 0.253 nan 8.230 nan 0.000 0.435 59 S N -1.022 114.593 115.700 -0.142 0.000 2.399 59 S HA -0.231 4.240 4.470 0.002 0.000 0.231 59 S C 1.931 176.492 174.600 -0.064 0.000 1.022 59 S CA 1.533 59.697 58.200 -0.059 0.000 0.983 59 S CB -0.598 62.582 63.200 -0.033 0.000 0.803 59 S HN 0.550 nan 8.310 nan 0.000 0.480 60 M N 0.335 119.835 119.600 -0.166 0.000 2.156 60 M HA 0.102 4.584 4.480 0.002 0.000 0.264 60 M C 2.262 178.562 176.300 0.000 0.000 1.067 60 M CA 1.050 56.280 55.300 -0.118 0.000 1.131 60 M CB -0.551 31.792 32.600 -0.428 0.000 1.368 60 M HN 0.390 nan 8.290 nan 0.000 0.416 61 L N 1.110 122.321 121.223 -0.019 0.000 2.012 61 L HA -0.159 4.182 4.340 0.002 0.000 0.210 61 L C 1.939 178.854 176.870 0.074 0.000 1.073 61 L CA 1.928 56.807 54.840 0.066 0.000 0.748 61 L CB -0.569 41.535 42.059 0.076 0.000 0.891 61 L HN 0.276 nan 8.230 nan 0.000 0.431 62 L N -0.930 120.320 121.223 0.045 0.000 2.478 62 L HA 0.166 4.507 4.340 0.002 0.000 0.223 62 L C 1.714 178.628 176.870 0.074 0.000 1.140 62 L CA 0.673 55.541 54.840 0.047 0.000 0.842 62 L CB -0.705 41.374 42.059 0.033 0.000 0.953 62 L HN 0.624 nan 8.230 nan 0.000 0.452 63 G N -0.997 107.858 108.800 0.092 0.000 2.176 63 G HA2 -0.391 3.570 3.960 0.002 0.000 0.232 63 G HA3 -0.391 3.570 3.960 0.002 0.000 0.232 63 G C 0.634 175.581 174.900 0.079 0.000 0.986 63 G CA 0.373 45.525 45.100 0.086 0.000 0.643 63 G HN 0.329 nan 8.290 nan 0.000 0.522 64 Y N 1.396 121.690 120.300 -0.009 0.000 2.220 64 Y HA 0.279 4.832 4.550 0.004 0.000 0.291 64 Y C 2.369 178.244 175.900 -0.041 0.000 1.129 64 Y CA 2.259 60.372 58.100 0.022 0.000 1.161 64 Y CB -0.160 38.316 38.460 0.026 0.000 0.997 64 Y HN 0.238 nan 8.280 nan 0.000 0.522 65 G N 0.418 109.054 108.800 -0.273 0.000 3.379 65 G HA2 0.253 4.214 3.960 0.002 0.000 0.253 65 G HA3 0.253 4.214 3.960 0.002 0.000 0.253 65 G C -0.757 173.598 174.900 -0.909 0.000 1.262 65 G CA -0.027 44.492 45.100 -0.968 0.000 0.959 65 G HN 0.220 nan 8.290 nan 0.000 0.524 66 L N -0.189 120.775 121.223 -0.433 0.000 2.386 66 L HA 0.821 5.162 4.340 0.002 0.000 0.271 66 L C -0.443 176.393 176.870 -0.055 0.000 0.993 66 L CA -0.426 54.211 54.840 -0.337 0.000 0.819 66 L CB 2.550 44.347 42.059 -0.436 0.000 1.294 66 L HN -0.048 nan 8.230 nan 0.000 0.414 67 T N 4.116 118.690 114.554 0.033 0.000 2.888 67 T HA 0.669 5.021 4.350 0.002 0.000 0.288 67 T C -0.930 173.752 174.700 -0.029 0.000 1.063 67 T CA -0.753 61.381 62.100 0.056 0.000 1.010 67 T CB 1.027 69.978 68.868 0.139 0.000 1.214 67 T HN 0.544 nan 8.240 nan 0.000 0.533 68 M N 2.852 122.437 119.600 -0.026 0.000 2.268 68 M HA 0.527 5.008 4.480 0.002 0.000 0.344 68 M C -1.069 175.233 176.300 0.002 0.000 1.106 68 M CA -0.786 54.495 55.300 -0.033 0.000 1.010 68 M CB 1.359 33.931 32.600 -0.046 0.000 1.649 68 M HN 0.321 nan 8.290 nan 0.000 0.443 69 V N 6.058 125.990 119.914 0.031 0.000 2.444 69 V HA 0.421 4.542 4.120 0.002 0.000 0.294 69 V C -2.190 173.966 176.094 0.103 0.000 1.022 69 V CA -1.535 60.834 62.300 0.116 0.000 0.850 69 V CB 2.161 34.129 31.823 0.242 0.000 0.992 69 V HN 0.608 nan 8.190 nan 0.000 0.426 70 P HA 0.435 nan 4.420 nan 0.000 0.282 70 P C -1.070 176.370 177.300 0.233 0.000 1.274 70 P CA 0.091 63.226 63.100 0.059 0.000 0.770 70 P CB 0.318 32.047 31.700 0.049 0.000 0.867 71 F N -1.719 118.238 119.950 0.011 0.000 2.769 71 F HA 0.577 5.105 4.527 0.002 0.000 0.313 71 F C 0.579 176.364 175.800 -0.025 0.000 1.146 71 F CA -0.512 57.506 58.000 0.031 0.000 0.934 71 F CB 0.271 39.337 39.000 0.110 0.000 1.283 71 F HN 0.501 nan 8.300 nan 0.000 0.443 72 G N 0.428 109.278 108.800 0.084 0.000 2.203 72 G HA2 0.189 4.150 3.960 0.002 0.000 0.263 72 G HA3 0.189 4.150 3.960 0.002 0.000 0.263 72 G C 1.324 176.151 174.900 -0.121 0.000 1.012 72 G CA 1.101 46.132 45.100 -0.115 0.000 0.749 72 G HN 2.829 nan 8.290 nan 0.000 0.512 73 G N -1.523 107.235 108.800 -0.071 0.000 2.187 73 G HA2 -0.246 3.715 3.960 0.002 0.000 0.261 73 G HA3 -0.246 3.715 3.960 0.002 0.000 0.261 73 G C 0.106 174.941 174.900 -0.109 0.000 1.000 73 G CA 1.334 46.392 45.100 -0.070 0.000 0.718 73 G HN 1.025 nan 8.290 nan 0.000 0.519 74 E N -0.534 119.556 120.200 -0.182 0.000 2.244 74 E HA 0.443 4.795 4.350 0.002 0.000 0.266 74 E C -0.310 176.139 176.600 -0.251 0.000 0.914 74 E CA -0.869 55.400 56.400 -0.218 0.000 0.794 74 E CB 1.004 30.538 29.700 -0.276 0.000 1.210 74 E HN 0.125 nan 8.360 nan 0.000 0.414 75 Q N 2.211 121.898 119.800 -0.188 0.000 2.406 75 Q HA 0.242 4.583 4.340 0.002 0.000 0.242 75 Q C -0.907 174.979 176.000 -0.191 0.000 1.036 75 Q CA -0.143 55.564 55.803 -0.159 0.000 0.904 75 Q CB 0.463 29.142 28.738 -0.097 0.000 1.244 75 Q HN 0.374 nan 8.270 nan 0.000 0.478 76 N N 4.433 122.989 118.700 -0.241 0.000 2.426 76 N HA 0.281 5.022 4.740 0.002 0.000 0.257 76 N C -2.602 172.862 175.510 -0.077 0.000 1.002 76 N CA -1.582 51.343 53.050 -0.208 0.000 0.942 76 N CB 1.364 39.610 38.487 -0.402 0.000 1.112 76 N HN 0.094 nan 8.380 nan 0.000 0.499 77 P HA 0.168 nan 4.420 nan 0.000 0.269 77 P C -0.399 176.819 177.300 -0.137 0.000 1.252 77 P CA 0.067 63.079 63.100 -0.146 0.000 0.780 77 P CB 0.399 31.995 31.700 -0.173 0.000 0.829 78 I N 4.794 125.293 120.570 -0.118 0.000 2.354 78 I HA 0.160 4.331 4.170 0.002 0.000 0.286 78 I C 0.031 176.100 176.117 -0.080 0.000 1.007 78 I CA -1.143 60.153 61.300 -0.008 0.000 1.167 78 I CB 0.475 38.532 38.000 0.094 0.000 1.320 78 I HN 0.312 nan 8.210 nan 0.000 0.458 79 Y N 6.342 126.653 120.300 0.018 0.000 2.517 79 Y HA -0.017 4.534 4.550 0.002 0.000 0.341 79 Y C 1.493 177.324 175.900 -0.115 0.000 1.247 79 Y CA -0.144 57.863 58.100 -0.155 0.000 1.774 79 Y CB -0.005 38.325 38.460 -0.217 0.000 1.641 79 Y HN 0.634 nan 8.280 nan 0.000 0.457 80 W N 0.308 121.650 121.300 0.070 0.000 2.421 80 W HA -0.143 4.517 4.660 0.001 0.000 0.270 80 W C 1.107 177.660 176.519 0.057 0.000 1.233 80 W CA 0.980 58.380 57.345 0.092 0.000 1.226 80 W CB -0.797 28.639 29.460 -0.040 0.000 1.121 80 W HN 0.489 nan 8.180 nan 0.000 0.579 81 A N 1.554 123.942 122.820 -0.721 0.000 2.121 81 A HA -0.080 4.242 4.320 0.002 0.000 0.218 81 A C 2.179 179.465 177.584 -0.497 0.000 1.154 81 A CA 0.897 52.504 52.037 -0.717 0.000 0.679 81 A CB -0.706 17.737 19.000 -0.927 0.000 0.795 81 A HN 0.318 nan 8.150 nan 0.000 0.458 82 R N -1.687 118.437 120.500 -0.626 0.000 2.115 82 R HA -0.129 4.212 4.340 0.002 0.000 0.230 82 R C 1.646 177.049 176.300 -1.496 0.000 1.111 82 R CA 1.652 57.045 56.100 -1.178 0.000 0.976 82 R CB -0.354 29.036 30.300 -1.516 0.000 0.870 82 R HN 0.727 nan 8.270 nan 0.000 0.445 83 Y N 0.003 119.859 120.300 -0.740 0.000 2.263 83 Y HA -0.077 4.474 4.550 0.002 0.000 0.292 83 Y C 2.508 178.281 175.900 -0.211 0.000 1.130 83 Y CA 0.915 58.788 58.100 -0.378 0.000 1.179 83 Y CB -0.395 38.004 38.460 -0.101 0.000 0.998 83 Y HN 0.079 nan 8.280 nan 0.000 0.532 84 A N 0.117 122.966 122.820 0.048 0.000 1.908 84 A HA -0.262 4.059 4.320 0.002 0.000 0.218 84 A C 1.888 179.463 177.584 -0.015 0.000 1.181 84 A CA 2.132 54.199 52.037 0.051 0.000 0.627 84 A CB -0.858 18.337 19.000 0.325 0.000 0.818 84 A HN 0.453 nan 8.150 nan 0.000 0.445 85 D N -1.185 119.159 120.400 -0.094 0.000 2.084 85 D HA -0.186 4.456 4.640 0.002 0.000 0.194 85 D C 1.733 178.081 176.300 0.080 0.000 0.990 85 D CA 1.429 55.427 54.000 -0.002 0.000 0.826 85 D CB -0.287 40.412 40.800 -0.168 0.000 0.971 85 D HN 0.560 nan 8.370 nan 0.000 0.453 86 W N 0.504 121.716 121.300 -0.145 0.000 2.392 86 W HA -0.041 4.621 4.660 0.003 0.000 0.279 86 W C 2.203 178.588 176.519 -0.224 0.000 1.225 86 W CA 0.133 57.334 57.345 -0.240 0.000 1.233 86 W CB -1.383 27.858 29.460 -0.364 0.000 1.122 86 W HN 0.149 nan 8.180 nan 0.000 0.561 87 L N -0.890 120.284 121.223 -0.081 0.000 2.141 87 L HA -0.116 4.225 4.340 0.002 0.000 0.209 87 L C 1.973 178.643 176.870 -0.332 0.000 1.094 87 L CA 1.838 56.506 54.840 -0.287 0.000 0.763 87 L CB -0.664 41.093 42.059 -0.503 0.000 0.908 87 L HN -0.247 nan 8.230 nan 0.000 0.437 88 F N -1.213 118.793 119.950 0.092 0.000 2.374 88 F HA 0.052 4.581 4.527 0.004 0.000 0.291 88 F C 2.576 178.422 175.800 0.078 0.000 1.084 88 F CA 1.093 59.142 58.000 0.081 0.000 1.413 88 F CB -1.412 37.637 39.000 0.082 0.000 1.099 88 F HN 0.145 nan 8.300 nan 0.000 0.534 89 T N -2.939 111.759 114.554 0.239 0.000 2.942 89 T HA -0.105 4.246 4.350 0.002 0.000 0.265 89 T C 1.969 176.719 174.700 0.083 0.000 1.062 89 T CA 1.471 63.669 62.100 0.163 0.000 1.139 89 T CB -1.090 67.875 68.868 0.162 0.000 0.883 89 T HN 0.312 nan 8.240 nan 0.000 0.468 90 T N 0.333 114.894 114.554 0.011 0.000 2.904 90 T HA 0.060 4.411 4.350 0.002 0.000 0.267 90 T C -0.475 174.311 174.700 0.144 0.000 1.059 90 T CA 0.586 62.672 62.100 -0.022 0.000 1.137 90 T CB -1.486 67.200 68.868 -0.304 0.000 0.879 90 T HN 0.341 nan 8.240 nan 0.000 0.467 91 P HA 0.115 nan 4.420 nan 0.000 0.219 91 P C 1.744 179.128 177.300 0.139 0.000 1.150 91 P CA 0.584 63.770 63.100 0.143 0.000 0.814 91 P CB -0.257 31.519 31.700 0.126 0.000 0.787 92 L N -1.249 120.056 121.223 0.136 0.000 2.046 92 L HA -0.173 4.169 4.340 0.002 0.000 0.208 92 L C 2.390 179.337 176.870 0.129 0.000 1.077 92 L CA 1.116 56.030 54.840 0.122 0.000 0.747 92 L CB -1.079 41.053 42.059 0.122 0.000 0.896 92 L HN -0.048 nan 8.230 nan 0.000 0.432 93 L N -0.320 120.976 121.223 0.121 0.000 2.042 93 L HA -0.231 4.110 4.340 0.002 0.000 0.210 93 L C 2.418 179.369 176.870 0.136 0.000 1.076 93 L CA 1.817 56.709 54.840 0.088 0.000 0.749 93 L CB -0.972 41.109 42.059 0.037 0.000 0.893 93 L HN 0.220 nan 8.230 nan 0.000 0.432 94 L N -1.822 119.491 121.223 0.150 0.000 2.141 94 L HA -0.207 4.134 4.340 0.002 0.000 0.209 94 L C 2.496 179.471 176.870 0.175 0.000 1.094 94 L CA 0.550 55.456 54.840 0.110 0.000 0.763 94 L CB -0.384 41.727 42.059 0.087 0.000 0.908 94 L HN 0.257 nan 8.230 nan 0.000 0.437 95 L N -0.242 121.076 121.223 0.158 0.000 2.046 95 L HA -0.248 4.094 4.340 0.002 0.000 0.208 95 L C 2.249 179.224 176.870 0.176 0.000 1.077 95 L CA 1.477 56.399 54.840 0.137 0.000 0.747 95 L CB -0.404 41.706 42.059 0.084 0.000 0.896 95 L HN 0.334 nan 8.230 nan 0.000 0.432 96 D N -0.014 120.529 120.400 0.239 0.000 2.116 96 D HA -0.222 4.419 4.640 0.002 0.000 0.193 96 D C 2.280 178.856 176.300 0.460 0.000 0.998 96 D CA 1.391 55.631 54.000 0.400 0.000 0.836 96 D CB -0.163 40.911 40.800 0.457 0.000 0.951 96 D HN 0.307 nan 8.370 nan 0.000 0.449 97 L N 0.327 121.798 121.223 0.412 0.000 2.109 97 L HA -0.070 4.271 4.340 0.002 0.000 0.207 97 L C 2.574 179.716 176.870 0.453 0.000 1.086 97 L CA 0.977 56.112 54.840 0.492 0.000 0.760 97 L CB -0.392 41.981 42.059 0.523 0.000 0.910 97 L HN -0.051 nan 8.230 nan 0.000 0.437 98 A N 0.338 123.426 122.820 0.448 0.000 1.902 98 A HA -0.151 4.171 4.320 0.002 0.000 0.217 98 A C 2.262 179.843 177.584 -0.005 0.000 1.181 98 A CA 1.432 53.590 52.037 0.202 0.000 0.623 98 A CB -0.699 18.444 19.000 0.237 0.000 0.818 98 A HN 0.356 nan 8.150 nan 0.000 0.443 99 L N -1.144 120.127 121.223 0.081 0.000 2.141 99 L HA -0.141 4.201 4.340 0.002 0.000 0.209 99 L C 2.477 179.444 176.870 0.163 0.000 1.094 99 L CA 0.472 55.323 54.840 0.017 0.000 0.763 99 L CB -0.499 41.430 42.059 -0.216 0.000 0.908 99 L HN 0.330 nan 8.230 nan 0.000 0.437 100 L N 0.207 121.608 121.223 0.295 0.000 1.989 100 L HA -0.173 4.169 4.340 0.002 0.000 0.211 100 L C 2.293 179.149 176.870 -0.022 0.000 1.071 100 L CA 2.092 57.057 54.840 0.208 0.000 0.749 100 L CB -0.500 41.667 42.059 0.181 0.000 0.890 100 L HN 0.249 nan 8.230 nan 0.000 0.431 101 V N -3.249 116.532 119.914 -0.221 0.000 3.633 101 V HA 0.224 4.346 4.120 0.002 0.000 0.283 101 V C 0.619 176.506 176.094 -0.344 0.000 1.305 101 V CA 0.471 62.532 62.300 -0.400 0.000 1.153 101 V CB -0.770 30.566 31.823 -0.812 0.000 0.950 101 V HN 0.605 nan 8.190 nan 0.000 0.432 102 D N 0.953 121.217 120.400 -0.227 0.000 2.697 102 D HA -0.182 4.459 4.640 0.002 0.000 0.238 102 D C 0.421 176.567 176.300 -0.257 0.000 1.152 102 D CA 0.871 54.763 54.000 -0.181 0.000 0.666 102 D CB -1.116 39.611 40.800 -0.123 0.000 1.037 102 D HN 1.216 nan 8.370 nan 0.000 0.423 103 A N 1.224 123.822 122.820 -0.369 0.000 2.520 103 A HA 0.253 4.575 4.320 0.002 0.000 0.235 103 A C 0.600 178.085 177.584 -0.165 0.000 1.065 103 A CA 0.249 52.047 52.037 -0.399 0.000 0.764 103 A CB 0.373 19.124 19.000 -0.414 0.000 1.002 103 A HN 0.367 nan 8.150 nan 0.000 0.502 104 D N 0.714 121.046 120.400 -0.113 0.000 2.400 104 D HA 0.109 4.750 4.640 0.002 0.000 0.238 104 D C 1.280 177.579 176.300 -0.001 0.000 1.157 104 D CA 0.310 54.285 54.000 -0.041 0.000 0.889 104 D CB 0.674 41.464 40.800 -0.017 0.000 1.199 104 D HN 0.619 nan 8.370 nan 0.000 0.436 105 Q N 0.803 120.607 119.800 0.006 0.000 2.119 105 Q HA -0.062 4.279 4.340 0.002 0.000 0.201 105 Q C 2.063 178.092 176.000 0.048 0.000 0.972 105 Q CA 1.313 57.131 55.803 0.025 0.000 0.847 105 Q CB -0.082 28.666 28.738 0.017 0.000 0.903 105 Q HN 0.685 nan 8.270 nan 0.000 0.433 106 G N -0.081 108.746 108.800 0.046 0.000 2.442 106 G HA2 -0.268 3.693 3.960 0.002 0.000 0.219 106 G HA3 -0.268 3.693 3.960 0.002 0.000 0.219 106 G C 1.356 176.312 174.900 0.094 0.000 1.141 106 G CA 1.401 46.538 45.100 0.062 0.000 0.763 106 G HN 0.276 nan 8.290 nan 0.000 0.554 107 T N 1.163 115.781 114.554 0.107 0.000 2.777 107 T HA 0.008 4.359 4.350 0.002 0.000 0.266 107 T C 2.399 177.213 174.700 0.189 0.000 1.040 107 T CA 0.811 63.012 62.100 0.168 0.000 1.141 107 T CB -0.112 68.877 68.868 0.201 0.000 0.868 107 T HN 0.261 nan 8.240 nan 0.000 0.444 108 I N 0.866 121.532 120.570 0.161 0.000 2.226 108 I HA -0.138 4.033 4.170 0.002 0.000 0.245 108 I C 2.299 178.490 176.117 0.124 0.000 1.100 108 I CA 0.832 62.226 61.300 0.157 0.000 1.374 108 I CB -0.356 37.712 38.000 0.115 0.000 1.057 108 I HN 0.175 nan 8.210 nan 0.000 0.413 109 L N 1.343 122.626 121.223 0.101 0.000 2.046 109 L HA -0.124 4.217 4.340 0.002 0.000 0.208 109 L C 2.592 179.522 176.870 0.100 0.000 1.077 109 L CA 2.098 56.990 54.840 0.085 0.000 0.747 109 L CB -0.916 41.182 42.059 0.065 0.000 0.896 109 L HN 0.178 nan 8.230 nan 0.000 0.432 110 A N -0.270 122.626 122.820 0.126 0.000 1.903 110 A HA -0.241 4.081 4.320 0.002 0.000 0.219 110 A C 2.322 180.032 177.584 0.210 0.000 1.191 110 A CA 2.431 54.571 52.037 0.172 0.000 0.638 110 A CB -1.041 18.106 19.000 0.244 0.000 0.823 110 A HN 0.544 nan 8.150 nan 0.000 0.451 111 L N -0.906 120.424 121.223 0.180 0.000 2.072 111 L HA -0.118 4.223 4.340 0.002 0.000 0.205 111 L C 2.536 179.483 176.870 0.128 0.000 1.079 111 L CA 0.941 55.867 54.840 0.145 0.000 0.752 111 L CB -0.372 41.725 42.059 0.064 0.000 0.906 111 L HN 0.263 nan 8.230 nan 0.000 0.436 112 V N -0.096 119.886 119.914 0.113 0.000 2.427 112 V HA -0.171 3.950 4.120 0.002 0.000 0.248 112 V C 2.577 178.721 176.094 0.083 0.000 1.051 112 V CA 1.869 64.229 62.300 0.100 0.000 1.048 112 V CB -1.198 30.680 31.823 0.092 0.000 0.666 112 V HN 0.559 nan 8.190 nan 0.000 0.456 113 G N -0.127 108.719 108.800 0.076 0.000 2.433 113 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 113 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 113 G C 1.790 176.715 174.900 0.042 0.000 1.186 113 G CA 1.046 46.176 45.100 0.049 0.000 0.779 113 G HN 0.596 nan 8.290 nan 0.000 0.543 114 A N 0.557 123.417 122.820 0.067 0.000 1.940 114 A HA -0.117 4.204 4.320 0.002 0.000 0.219 114 A C 2.097 179.730 177.584 0.082 0.000 1.176 114 A CA 2.104 54.181 52.037 0.067 0.000 0.631 114 A CB -0.550 18.567 19.000 0.195 0.000 0.814 114 A HN 0.422 nan 8.150 nan 0.000 0.446 115 D N -0.560 119.903 120.400 0.104 0.000 2.117 115 D HA -0.105 4.537 4.640 0.002 0.000 0.197 115 D C 2.057 178.381 176.300 0.041 0.000 0.987 115 D CA 1.492 55.550 54.000 0.097 0.000 0.829 115 D CB -0.211 40.666 40.800 0.129 0.000 0.961 115 D HN 0.387 nan 8.370 nan 0.000 0.460 116 G N 0.920 109.740 108.800 0.033 0.000 2.408 116 G HA2 -0.164 3.798 3.960 0.002 0.000 0.217 116 G HA3 -0.164 3.798 3.960 0.002 0.000 0.217 116 G C 1.923 176.820 174.900 -0.005 0.000 1.150 116 G CA 0.204 45.306 45.100 0.003 0.000 0.776 116 G HN 0.302 nan 8.290 nan 0.000 0.542 117 I N 0.325 120.898 120.570 0.004 0.000 2.226 117 I HA -0.190 3.982 4.170 0.002 0.000 0.245 117 I C 2.762 178.879 176.117 -0.000 0.000 1.100 117 I CA 1.210 62.510 61.300 -0.000 0.000 1.374 117 I CB -0.196 37.803 38.000 -0.002 0.000 1.057 117 I HN 0.233 nan 8.210 nan 0.000 0.413 118 M N 0.858 120.459 119.600 0.001 0.000 2.073 118 M HA -0.261 4.220 4.480 0.002 0.000 0.258 118 M C 2.234 178.525 176.300 -0.015 0.000 1.070 118 M CA 2.137 57.425 55.300 -0.020 0.000 1.103 118 M CB -0.008 32.585 32.600 -0.012 0.000 1.321 118 M HN 0.086 nan 8.290 nan 0.000 0.405 119 I N 0.098 120.671 120.570 0.005 0.000 2.286 119 I HA -0.097 4.074 4.170 0.002 0.000 0.245 119 I C 2.706 178.863 176.117 0.066 0.000 1.104 119 I CA 1.475 62.828 61.300 0.087 0.000 1.397 119 I CB -2.404 35.641 38.000 0.075 0.000 1.072 119 I HN 0.442 nan 8.210 nan 0.000 0.417 120 G N 1.419 110.211 108.800 -0.013 0.000 2.446 120 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 120 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 120 G C 1.709 176.527 174.900 -0.135 0.000 1.168 120 G CA 1.906 46.960 45.100 -0.077 0.000 0.771 120 G HN 0.484 nan 8.290 nan 0.000 0.551 121 T N -1.421 113.085 114.554 -0.080 0.000 2.951 121 T HA 0.133 4.484 4.350 0.002 0.000 0.268 121 T C 2.404 177.060 174.700 -0.074 0.000 1.073 121 T CA 1.441 63.492 62.100 -0.082 0.000 1.134 121 T CB -0.325 68.649 68.868 0.177 0.000 0.884 121 T HN 0.251 nan 8.240 nan 0.000 0.479 122 G N 1.324 110.108 108.800 -0.026 0.000 2.422 122 G HA2 -0.012 3.950 3.960 0.002 0.000 0.218 122 G HA3 -0.012 3.950 3.960 0.002 0.000 0.218 122 G C 1.406 176.271 174.900 -0.059 0.000 1.140 122 G CA 0.765 45.880 45.100 0.024 0.000 0.775 122 G HN 0.481 nan 8.290 nan 0.000 0.545 123 L N 0.769 121.845 121.223 -0.245 0.000 2.056 123 L HA 0.060 4.402 4.340 0.002 0.000 0.207 123 L C 2.848 179.457 176.870 -0.436 0.000 1.078 123 L CA 1.301 55.757 54.840 -0.641 0.000 0.749 123 L CB -0.442 41.377 42.059 -0.401 0.000 0.901 123 L HN 0.051 nan 8.230 nan 0.000 0.433 124 V N 0.351 120.013 119.914 -0.421 0.000 2.287 124 V HA -0.251 3.871 4.120 0.002 0.000 0.248 124 V C 2.640 178.449 176.094 -0.475 0.000 1.053 124 V CA 1.901 63.852 62.300 -0.582 0.000 1.027 124 V CB -1.673 29.503 31.823 -1.079 0.000 0.646 124 V HN 0.651 nan 8.190 nan 0.000 0.447 125 G N -0.434 108.201 108.800 -0.276 0.000 2.440 125 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 125 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 125 G C 1.724 176.730 174.900 0.177 0.000 1.154 125 G CA 1.058 46.233 45.100 0.126 0.000 0.767 125 G HN 0.637 nan 8.290 nan 0.000 0.552 126 A N 0.029 122.931 122.820 0.135 0.000 2.015 126 A HA 0.232 4.553 4.320 0.002 0.000 0.219 126 A C 2.219 179.768 177.584 -0.058 0.000 1.163 126 A CA 0.953 53.028 52.037 0.064 0.000 0.646 126 A CB -0.180 18.760 19.000 -0.101 0.000 0.806 126 A HN 0.375 nan 8.150 nan 0.000 0.448 127 L N -0.808 120.345 121.223 -0.117 0.000 2.640 127 L HA 0.085 4.427 4.340 0.002 0.000 0.230 127 L C 0.319 177.150 176.870 -0.066 0.000 1.123 127 L CA -0.179 54.608 54.840 -0.088 0.000 0.900 127 L CB -0.023 41.949 42.059 -0.144 0.000 1.146 127 L HN 0.080 nan 8.230 nan 0.000 0.484 128 T N 0.599 115.106 114.554 -0.079 0.000 2.888 128 T HA 0.030 4.381 4.350 0.002 0.000 0.301 128 T C 1.086 175.783 174.700 -0.005 0.000 1.001 128 T CA 0.289 62.386 62.100 -0.005 0.000 1.147 128 T CB 1.099 70.029 68.868 0.102 0.000 0.931 128 T HN 0.164 nan 8.240 nan 0.000 0.541 129 K N 1.757 122.203 120.400 0.075 0.000 2.356 129 K HA 0.148 4.470 4.320 0.002 0.000 0.195 129 K C 0.272 176.951 176.600 0.132 0.000 1.037 129 K CA 0.128 56.494 56.287 0.132 0.000 1.014 129 K CB 0.568 33.144 32.500 0.126 0.000 0.815 129 K HN 0.307 nan 8.250 nan 0.000 0.507 130 V N 2.595 122.554 119.914 0.076 0.000 2.353 130 V HA -0.015 4.106 4.120 0.002 0.000 0.264 130 V C 0.657 176.752 176.094 0.000 0.000 1.049 130 V CA -0.368 61.916 62.300 -0.028 0.000 0.896 130 V CB 0.227 31.862 31.823 -0.314 0.000 1.025 130 V HN 0.211 nan 8.190 nan 0.000 0.475 131 Y N 4.611 124.894 120.300 -0.028 0.000 2.069 131 Y HA -0.320 4.231 4.550 0.002 0.000 0.278 131 Y C 2.540 178.523 175.900 0.138 0.000 1.175 131 Y CA 2.477 60.590 58.100 0.021 0.000 1.134 131 Y CB -0.146 38.423 38.460 0.181 0.000 0.965 131 Y HN 0.595 nan 8.280 nan 0.000 0.498 132 S N -0.661 115.097 115.700 0.096 0.000 2.374 132 S HA -0.227 4.244 4.470 0.002 0.000 0.227 132 S C 1.743 176.514 174.600 0.285 0.000 1.037 132 S CA 1.495 59.785 58.200 0.149 0.000 1.024 132 S CB -0.673 62.578 63.200 0.086 0.000 0.861 132 S HN 0.546 nan 8.310 nan 0.000 0.456 133 Y N 1.880 122.235 120.300 0.091 0.000 2.333 133 Y HA -0.001 4.550 4.550 0.002 0.000 0.290 133 Y C 2.272 178.247 175.900 0.124 0.000 1.144 133 Y CA 0.206 58.351 58.100 0.075 0.000 1.228 133 Y CB -0.817 37.724 38.460 0.136 0.000 0.985 133 Y HN 0.236 nan 8.280 nan 0.000 0.542 134 R N -0.866 119.722 120.500 0.147 0.000 2.117 134 R HA -0.203 4.138 4.340 0.002 0.000 0.243 134 R C 1.844 178.150 176.300 0.010 0.000 1.143 134 R CA 1.947 58.041 56.100 -0.010 0.000 0.968 134 R CB -0.661 29.321 30.300 -0.530 0.000 0.863 134 R HN 0.284 nan 8.270 nan 0.000 0.444 135 F N -0.628 119.433 119.950 0.184 0.000 2.615 135 F HA -0.020 4.509 4.527 0.003 0.000 0.297 135 F C 2.184 178.101 175.800 0.195 0.000 1.124 135 F CA 0.247 58.364 58.000 0.196 0.000 1.451 135 F CB -0.177 38.832 39.000 0.014 0.000 1.103 135 F HN -0.231 nan 8.300 nan 0.000 0.569 136 V N -1.020 119.013 119.914 0.198 0.000 2.358 136 V HA -0.288 3.834 4.120 0.002 0.000 0.246 136 V C 1.967 177.985 176.094 -0.127 0.000 1.047 136 V CA 1.666 63.935 62.300 -0.051 0.000 1.035 136 V CB -0.763 30.880 31.823 -0.300 0.000 0.658 136 V HN 0.421 nan 8.190 nan 0.000 0.452 137 W N -1.271 120.062 121.300 0.055 0.000 2.381 137 W HA -0.161 4.501 4.660 0.003 0.000 0.301 137 W C 2.436 178.909 176.519 -0.076 0.000 1.205 137 W CA 0.932 58.263 57.345 -0.023 0.000 1.285 137 W CB -0.570 28.874 29.460 -0.027 0.000 1.133 137 W HN 0.333 nan 8.180 nan 0.000 0.521 138 W N 1.337 122.586 121.300 -0.085 0.000 2.318 138 W HA -0.301 4.361 4.660 0.002 0.000 0.313 138 W C 2.394 178.837 176.519 -0.125 0.000 1.221 138 W CA 3.186 60.338 57.345 -0.321 0.000 1.266 138 W CB -0.687 28.555 29.460 -0.364 0.000 1.150 138 W HN -0.127 nan 8.180 nan 0.000 0.496 139 A N 0.149 123.058 122.820 0.149 0.000 1.902 139 A HA -0.176 4.146 4.320 0.002 0.000 0.217 139 A C 1.999 179.468 177.584 -0.192 0.000 1.181 139 A CA 2.014 54.022 52.037 -0.048 0.000 0.623 139 A CB -0.986 18.107 19.000 0.154 0.000 0.818 139 A HN 0.404 nan 8.150 nan 0.000 0.443 140 I N -0.917 119.584 120.570 -0.116 0.000 2.252 140 I HA -0.192 3.980 4.170 0.002 0.000 0.245 140 I C 2.816 178.862 176.117 -0.117 0.000 1.102 140 I CA 1.364 62.605 61.300 -0.099 0.000 1.385 140 I CB -0.233 37.739 38.000 -0.048 0.000 1.064 140 I HN 0.392 nan 8.210 nan 0.000 0.414 141 S N 0.160 115.772 115.700 -0.147 0.000 2.359 141 S HA -0.216 4.255 4.470 0.002 0.000 0.224 141 S C 2.098 176.537 174.600 -0.269 0.000 1.035 141 S CA 2.379 60.466 58.200 -0.189 0.000 1.018 141 S CB -0.341 62.706 63.200 -0.254 0.000 0.876 141 S HN 0.431 nan 8.310 nan 0.000 0.448 142 T N 1.842 116.108 114.554 -0.480 0.000 2.821 142 T HA 0.059 4.411 4.350 0.002 0.000 0.267 142 T C 2.058 176.611 174.700 -0.244 0.000 1.046 142 T CA 1.222 63.028 62.100 -0.491 0.000 1.139 142 T CB -0.642 67.663 68.868 -0.939 0.000 0.871 142 T HN 0.526 nan 8.240 nan 0.000 0.454 143 A N 1.468 124.167 122.820 -0.202 0.000 1.902 143 A HA 0.140 4.461 4.320 0.002 0.000 0.217 143 A C 2.632 180.203 177.584 -0.022 0.000 1.181 143 A CA 1.794 53.776 52.037 -0.091 0.000 0.623 143 A CB -1.049 17.901 19.000 -0.083 0.000 0.818 143 A HN 0.502 nan 8.150 nan 0.000 0.443 144 A N -0.737 122.063 122.820 -0.035 0.000 1.933 144 A HA -0.127 4.195 4.320 0.002 0.000 0.218 144 A C 2.245 179.891 177.584 0.104 0.000 1.175 144 A CA 1.802 53.862 52.037 0.037 0.000 0.628 144 A CB -0.521 18.482 19.000 0.006 0.000 0.814 144 A HN 0.614 nan 8.150 nan 0.000 0.444 145 M N -0.553 119.069 119.600 0.037 0.000 2.086 145 M HA -0.104 4.378 4.480 0.002 0.000 0.261 145 M C 1.935 178.288 176.300 0.090 0.000 1.067 145 M CA 1.646 56.995 55.300 0.082 0.000 1.116 145 M CB -0.277 32.339 32.600 0.025 0.000 1.348 145 M HN 0.430 nan 8.290 nan 0.000 0.407 146 L N -0.879 120.380 121.223 0.061 0.000 2.046 146 L HA -0.248 4.093 4.340 0.002 0.000 0.208 146 L C 2.540 179.490 176.870 0.134 0.000 1.077 146 L CA 1.468 56.358 54.840 0.083 0.000 0.747 146 L CB -0.996 41.091 42.059 0.046 0.000 0.896 146 L HN 0.371 nan 8.230 nan 0.000 0.432 147 Y N 0.828 121.147 120.300 0.032 0.000 2.114 147 Y HA -0.304 4.248 4.550 0.002 0.000 0.282 147 Y C 2.357 178.316 175.900 0.098 0.000 1.165 147 Y CA 1.763 59.900 58.100 0.063 0.000 1.148 147 Y CB -0.208 38.263 38.460 0.018 0.000 0.972 147 Y HN 0.020 nan 8.280 nan 0.000 0.504 148 I N -0.390 120.212 120.570 0.052 0.000 2.252 148 I HA -0.317 3.854 4.170 0.002 0.000 0.245 148 I C 2.245 178.235 176.117 -0.211 0.000 1.102 148 I CA 1.176 62.413 61.300 -0.106 0.000 1.385 148 I CB -0.318 37.680 38.000 -0.003 0.000 1.064 148 I HN 0.255 nan 8.210 nan 0.000 0.414 149 L N -0.928 120.234 121.223 -0.102 0.000 2.156 149 L HA -0.217 4.125 4.340 0.002 0.000 0.208 149 L C 2.590 179.445 176.870 -0.026 0.000 1.095 149 L CA 1.101 55.875 54.840 -0.110 0.000 0.770 149 L CB -0.687 41.360 42.059 -0.019 0.000 0.914 149 L HN 0.273 nan 8.230 nan 0.000 0.439 150 Y N 0.572 120.819 120.300 -0.088 0.000 2.145 150 Y HA -0.245 4.306 4.550 0.002 0.000 0.286 150 Y C 2.413 178.277 175.900 -0.061 0.000 1.145 150 Y CA 1.722 59.816 58.100 -0.010 0.000 1.148 150 Y CB -0.279 38.157 38.460 -0.041 0.000 0.981 150 Y HN -0.173 nan 8.280 nan 0.000 0.507 151 V N 0.553 120.325 119.914 -0.236 0.000 2.343 151 V HA -0.327 3.795 4.120 0.002 0.000 0.247 151 V C 2.431 178.337 176.094 -0.313 0.000 1.051 151 V CA 2.086 64.204 62.300 -0.303 0.000 1.036 151 V CB -0.756 30.832 31.823 -0.391 0.000 0.654 151 V HN 0.452 nan 8.190 nan 0.000 0.451 152 L N -1.683 119.302 121.223 -0.396 0.000 2.056 152 L HA -0.138 4.203 4.340 0.002 0.000 0.207 152 L C 2.393 179.238 176.870 -0.042 0.000 1.078 152 L CA 1.511 56.125 54.840 -0.377 0.000 0.749 152 L CB -0.608 41.203 42.059 -0.414 0.000 0.901 152 L HN 0.297 nan 8.230 nan 0.000 0.433 153 F N 0.463 120.210 119.950 -0.339 0.000 2.074 153 F HA -0.109 4.419 4.527 0.002 0.000 0.293 153 F C 1.722 177.186 175.800 -0.560 0.000 1.116 153 F CA 1.227 58.924 58.000 -0.505 0.000 1.212 153 F CB -0.305 38.242 39.000 -0.756 0.000 0.998 153 F HN -0.106 nan 8.300 nan 0.000 0.471 154 F N -0.735 119.152 119.950 -0.104 0.000 2.684 154 F HA 0.369 4.897 4.527 0.002 0.000 0.298 154 F C 1.600 177.285 175.800 -0.192 0.000 1.120 154 F CA 0.351 58.214 58.000 -0.229 0.000 1.332 154 F CB 0.055 38.723 39.000 -0.553 0.000 0.986 154 F HN 0.036 nan 8.300 nan 0.000 0.524 155 G N -0.890 107.939 108.800 0.047 0.000 2.849 155 G HA2 0.102 4.063 3.960 0.002 0.000 0.202 155 G HA3 0.102 4.063 3.960 0.002 0.000 0.202 155 G C 0.346 175.366 174.900 0.199 0.000 1.138 155 G CA 0.124 45.291 45.100 0.112 0.000 0.692 155 G HN -0.058 nan 8.290 nan 0.000 0.786 163 M N 2.224 121.800 119.600 -0.040 0.000 2.368 163 M HA 0.583 5.064 4.480 0.002 0.000 0.311 163 M C 0.456 176.745 176.300 -0.017 0.000 1.168 163 M CA -0.854 54.422 55.300 -0.039 0.000 1.044 163 M CB 0.435 33.000 32.600 -0.059 0.000 1.506 163 M HN 0.672 nan 8.290 nan 0.000 0.475 164 R N 0.228 120.722 120.500 -0.010 0.000 2.734 164 R HA 0.190 4.531 4.340 0.002 0.000 0.266 164 R C -1.998 174.303 176.300 0.001 0.000 1.044 164 R CA -1.350 54.749 56.100 -0.001 0.000 1.128 164 R CB -0.545 29.758 30.300 0.005 0.000 1.010 164 R HN 0.419 nan 8.270 nan 0.000 0.461 165 P HA -0.237 nan 4.420 nan 0.000 0.217 165 P C 0.568 177.870 177.300 0.003 0.000 1.148 165 P CA 1.639 64.741 63.100 0.004 0.000 0.828 165 P CB 0.079 31.780 31.700 0.001 0.000 0.783 166 E N -0.621 119.580 120.200 0.001 0.000 2.072 166 E HA -0.084 4.267 4.350 0.002 0.000 0.191 166 E C 2.029 178.626 176.600 -0.005 0.000 0.985 166 E CA 0.764 57.162 56.400 -0.003 0.000 0.801 166 E CB -1.225 28.475 29.700 0.001 0.000 0.750 166 E HN 0.007 nan 8.360 nan 0.000 0.452 167 V N 1.660 121.575 119.914 0.001 0.000 2.270 167 V HA -0.266 3.856 4.120 0.002 0.000 0.245 167 V C 2.495 178.618 176.094 0.048 0.000 1.043 167 V CA 1.922 64.225 62.300 0.006 0.000 1.014 167 V CB -0.742 31.077 31.823 -0.007 0.000 0.645 167 V HN 0.455 nan 8.190 nan 0.000 0.447 168 A N -0.995 121.851 122.820 0.042 0.000 1.908 168 A HA -0.265 4.056 4.320 0.002 0.000 0.218 168 A C 2.546 180.182 177.584 0.086 0.000 1.181 168 A CA 2.422 54.510 52.037 0.084 0.000 0.627 168 A CB -0.871 18.158 19.000 0.048 0.000 0.818 168 A HN 0.475 nan 8.150 nan 0.000 0.445 169 S N -1.208 114.510 115.700 0.029 0.000 2.356 169 S HA -0.141 4.330 4.470 0.002 0.000 0.223 169 S C 2.078 176.657 174.600 -0.035 0.000 1.032 169 S CA 2.180 60.376 58.200 -0.008 0.000 1.005 169 S CB -0.502 62.688 63.200 -0.017 0.000 0.867 169 S HN 0.644 nan 8.310 nan 0.000 0.449 170 T N 1.190 115.727 114.554 -0.028 0.000 2.904 170 T HA 0.019 4.371 4.350 0.002 0.000 0.267 170 T C 1.333 175.992 174.700 -0.070 0.000 1.059 170 T CA 1.043 63.096 62.100 -0.078 0.000 1.137 170 T CB -0.384 68.423 68.868 -0.102 0.000 0.879 170 T HN 0.502 nan 8.240 nan 0.000 0.467 171 F N 2.222 122.110 119.950 -0.102 0.000 2.134 171 F HA 0.020 4.548 4.527 0.002 0.000 0.299 171 F C 2.114 177.855 175.800 -0.098 0.000 1.097 171 F CA 1.153 59.105 58.000 -0.078 0.000 1.264 171 F CB -0.190 38.789 39.000 -0.036 0.000 1.001 171 F HN -0.071 nan 8.300 nan 0.000 0.479 172 K N 0.007 120.250 120.400 -0.261 0.000 2.057 172 K HA -0.140 4.182 4.320 0.002 0.000 0.207 172 K C 2.073 178.435 176.600 -0.398 0.000 1.049 172 K CA 1.655 57.718 56.287 -0.375 0.000 0.931 172 K CB -0.591 31.813 32.500 -0.161 0.000 0.714 172 K HN 0.201 nan 8.250 nan 0.000 0.440 173 V N 1.989 121.735 119.914 -0.281 0.000 2.233 173 V HA -0.275 3.847 4.120 0.002 0.000 0.247 173 V C 2.294 178.211 176.094 -0.294 0.000 1.050 173 V CA 1.776 63.928 62.300 -0.246 0.000 1.010 173 V CB -0.429 31.278 31.823 -0.193 0.000 0.637 173 V HN 0.287 nan 8.190 nan 0.000 0.444 174 L N -0.499 120.517 121.223 -0.344 0.000 2.201 174 L HA -0.124 4.217 4.340 0.002 0.000 0.212 174 L C 2.670 179.376 176.870 -0.272 0.000 1.105 174 L CA 1.442 56.096 54.840 -0.309 0.000 0.775 174 L CB -0.598 41.211 42.059 -0.417 0.000 0.913 174 L HN 0.300 nan 8.230 nan 0.000 0.440 175 R N 0.699 120.837 120.500 -0.603 0.000 2.070 175 R HA -0.162 4.180 4.340 0.002 0.000 0.233 175 R C 2.100 178.090 176.300 -0.518 0.000 1.137 175 R CA 1.867 57.533 56.100 -0.725 0.000 0.945 175 R CB -0.097 29.488 30.300 -1.191 0.000 0.845 175 R HN 0.367 nan 8.270 nan 0.000 0.430 176 N N 0.211 118.632 118.700 -0.466 0.000 2.166 176 N HA -0.128 4.613 4.740 0.002 0.000 0.186 176 N C 1.818 177.208 175.510 -0.200 0.000 1.019 176 N CA 1.317 54.156 53.050 -0.352 0.000 0.856 176 N CB -0.337 37.977 38.487 -0.288 0.000 0.993 176 N HN 0.093 nan 8.380 nan 0.000 0.426 177 V N 1.188 121.017 119.914 -0.142 0.000 2.343 177 V HA -0.200 3.922 4.120 0.002 0.000 0.247 177 V C 2.243 178.362 176.094 0.042 0.000 1.051 177 V CA 1.775 64.072 62.300 -0.006 0.000 1.036 177 V CB -0.947 30.919 31.823 0.072 0.000 0.654 177 V HN 0.335 nan 8.190 nan 0.000 0.451 178 T N -0.082 114.448 114.554 -0.040 0.000 2.708 178 T HA -0.164 4.187 4.350 0.002 0.000 0.266 178 T C 1.969 176.565 174.700 -0.173 0.000 1.037 178 T CA 1.665 63.659 62.100 -0.176 0.000 1.146 178 T CB -0.215 68.376 68.868 -0.461 0.000 0.865 178 T HN 0.265 nan 8.240 nan 0.000 0.435 179 V N 1.113 120.905 119.914 -0.203 0.000 2.255 179 V HA -0.164 3.957 4.120 0.002 0.000 0.247 179 V C 2.637 178.750 176.094 0.031 0.000 1.051 179 V CA 1.494 63.731 62.300 -0.105 0.000 1.018 179 V CB -0.693 31.037 31.823 -0.154 0.000 0.641 179 V HN 0.304 nan 8.190 nan 0.000 0.445 180 V N -0.759 119.167 119.914 0.020 0.000 2.307 180 V HA -0.242 3.880 4.120 0.002 0.000 0.245 180 V C 2.245 178.414 176.094 0.125 0.000 1.045 180 V CA 1.935 64.272 62.300 0.060 0.000 1.024 180 V CB -0.371 31.469 31.823 0.029 0.000 0.651 180 V HN 0.418 nan 8.190 nan 0.000 0.449 181 L N -1.601 119.730 121.223 0.179 0.000 1.961 181 L HA -0.204 4.138 4.340 0.002 0.000 0.210 181 L C 2.454 179.572 176.870 0.413 0.000 1.072 181 L CA 2.263 57.264 54.840 0.268 0.000 0.749 181 L CB -0.425 41.848 42.059 0.356 0.000 0.889 181 L HN 0.394 nan 8.230 nan 0.000 0.432 182 W N -0.111 121.245 121.300 0.093 0.000 2.342 182 W HA -0.186 4.476 4.660 0.002 0.000 0.297 182 W C 2.892 179.489 176.519 0.130 0.000 1.213 182 W CA 1.247 58.640 57.345 0.079 0.000 1.251 182 W CB -1.128 28.285 29.460 -0.080 0.000 1.136 182 W HN 0.090 nan 8.180 nan 0.000 0.526 183 S N -0.138 115.755 115.700 0.322 0.000 2.419 183 S HA -0.123 4.349 4.470 0.002 0.000 0.233 183 S C 1.992 176.708 174.600 0.193 0.000 1.016 183 S CA 1.229 59.556 58.200 0.211 0.000 0.974 183 S CB -0.629 62.662 63.200 0.152 0.000 0.786 183 S HN 0.262 nan 8.310 nan 0.000 0.492 184 A N 0.118 123.040 122.820 0.170 0.000 2.015 184 A HA -0.018 4.303 4.320 0.002 0.000 0.219 184 A C 1.732 179.365 177.584 0.082 0.000 1.163 184 A CA 0.942 53.022 52.037 0.072 0.000 0.646 184 A CB -0.704 18.273 19.000 -0.039 0.000 0.806 184 A HN 0.519 nan 8.150 nan 0.000 0.448 185 Y N 0.660 121.007 120.300 0.078 0.000 2.145 185 Y HA -0.123 4.428 4.550 0.002 0.000 0.286 185 Y C -0.064 176.016 175.900 0.300 0.000 1.145 185 Y CA 2.108 60.305 58.100 0.162 0.000 1.148 185 Y CB -1.258 37.102 38.460 -0.167 0.000 0.981 185 Y HN 0.324 nan 8.280 nan 0.000 0.507 186 P HA -0.119 nan 4.420 nan 0.000 0.222 186 P C 1.582 179.307 177.300 0.708 0.000 1.147 186 P CA 1.448 64.859 63.100 0.518 0.000 0.790 186 P CB 0.011 31.823 31.700 0.187 0.000 0.780 187 V N -0.031 120.140 119.914 0.429 0.000 2.407 187 V HA -0.141 3.980 4.120 0.002 0.000 0.245 187 V C 2.785 179.017 176.094 0.230 0.000 1.041 187 V CA 1.372 63.861 62.300 0.315 0.000 1.040 187 V CB -1.038 30.895 31.823 0.184 0.000 0.671 187 V HN -0.062 nan 8.190 nan 0.000 0.455 188 V N -1.076 118.918 119.914 0.133 0.000 2.407 188 V HA -0.287 3.834 4.120 0.002 0.000 0.248 188 V C 1.986 178.140 176.094 0.100 0.000 1.055 188 V CA 2.301 64.548 62.300 -0.089 0.000 1.049 188 V CB -0.712 30.767 31.823 -0.574 0.000 0.662 188 V HN 0.772 nan 8.190 nan 0.000 0.455 189 W N 0.078 121.541 121.300 0.271 0.000 2.355 189 W HA -0.202 4.459 4.660 0.002 0.000 0.309 189 W C 2.234 178.898 176.519 0.242 0.000 1.206 189 W CA 1.488 59.100 57.345 0.446 0.000 1.284 189 W CB -0.185 29.676 29.460 0.668 0.000 1.145 189 W HN 0.177 nan 8.180 nan 0.000 0.502 190 L N 1.511 123.123 121.223 0.647 0.000 2.012 190 L HA -0.210 4.131 4.340 0.002 0.000 0.210 190 L C 2.367 179.349 176.870 0.187 0.000 1.073 190 L CA 2.410 57.432 54.840 0.302 0.000 0.748 190 L CB -1.072 40.986 42.059 -0.002 0.000 0.891 190 L HN 0.352 nan 8.230 nan 0.000 0.431 191 I N -3.437 117.216 120.570 0.137 0.000 3.226 191 I HA 0.249 4.421 4.170 0.002 0.000 0.277 191 I C 1.272 177.424 176.117 0.057 0.000 1.243 191 I CA 0.420 61.765 61.300 0.076 0.000 1.459 191 I CB -1.006 37.018 38.000 0.040 0.000 1.093 191 I HN 0.162 nan 8.210 nan 0.000 0.453 192 G N 1.226 110.054 108.800 0.046 0.000 2.621 192 G HA2 0.195 4.156 3.960 0.002 0.000 0.271 192 G HA3 0.195 4.156 3.960 0.002 0.000 0.271 192 G C 0.947 175.864 174.900 0.028 0.000 1.236 192 G CA 0.259 45.368 45.100 0.015 0.000 0.958 192 G HN 0.392 nan 8.290 nan 0.000 0.512 193 S N -1.153 114.572 115.700 0.043 0.000 2.507 193 S HA -0.079 4.392 4.470 0.002 0.000 0.235 193 S C 1.678 176.317 174.600 0.064 0.000 0.988 193 S CA 1.340 59.579 58.200 0.065 0.000 0.944 193 S CB -0.011 63.230 63.200 0.068 0.000 0.762 193 S HN 0.548 nan 8.310 nan 0.000 0.526 194 E N 1.754 121.902 120.200 -0.086 0.000 2.152 194 E HA 0.163 4.514 4.350 0.002 0.000 0.192 194 E C 1.639 177.833 176.600 -0.677 0.000 0.983 194 E CA 1.109 57.277 56.400 -0.387 0.000 0.818 194 E CB -0.509 28.735 29.700 -0.759 0.000 0.758 194 E HN 0.631 nan 8.360 nan 0.000 0.467 195 G N -0.898 107.632 108.800 -0.450 0.000 2.694 195 G HA2 0.324 4.285 3.960 0.002 0.000 0.212 195 G HA3 0.324 4.285 3.960 0.002 0.000 0.212 195 G C 1.045 176.147 174.900 0.337 0.000 2.030 195 G CA 0.214 45.143 45.100 -0.285 0.000 0.731 195 G HN 0.212 nan 8.290 nan 0.000 0.795 196 A N -0.343 122.721 122.820 0.408 0.000 2.206 196 A HA 0.438 4.759 4.320 0.002 0.000 0.211 196 A C 1.822 179.576 177.584 0.283 0.000 1.158 196 A CA 1.431 53.723 52.037 0.425 0.000 0.761 196 A CB -0.786 18.335 19.000 0.202 0.000 0.801 196 A HN 2.113 nan 8.150 nan 0.000 0.473 197 G N -0.305 108.616 108.800 0.203 0.000 2.295 197 G HA2 -0.261 3.700 3.960 0.002 0.000 0.287 197 G HA3 -0.261 3.700 3.960 0.002 0.000 0.287 197 G C 0.516 175.464 174.900 0.079 0.000 1.055 197 G CA 0.622 45.796 45.100 0.122 0.000 0.922 197 G HN 0.550 nan 8.290 nan 0.000 0.503 198 I N -1.659 118.952 120.570 0.069 0.000 3.035 198 I HA 0.151 4.322 4.170 0.002 0.000 0.271 198 I C 0.864 176.996 176.117 0.025 0.000 1.190 198 I CA 0.375 61.700 61.300 0.042 0.000 1.472 198 I CB 0.335 38.357 38.000 0.037 0.000 1.116 198 I HN 0.106 nan 8.210 nan 0.000 0.443 199 V N 2.714 122.642 119.914 0.023 0.000 2.540 199 V HA 0.376 4.497 4.120 0.002 0.000 0.302 199 V C -2.289 173.817 176.094 0.020 0.000 1.035 199 V CA -1.668 60.638 62.300 0.009 0.000 0.873 199 V CB 1.904 33.718 31.823 -0.016 0.000 0.992 199 V HN -0.056 nan 8.190 nan 0.000 0.428 200 P HA 0.175 nan 4.420 nan 0.000 0.274 200 P C 0.738 178.075 177.300 0.061 0.000 1.246 200 P CA -0.431 62.695 63.100 0.043 0.000 0.795 200 P CB 0.810 32.538 31.700 0.046 0.000 1.006 201 L N 2.289 123.563 121.223 0.086 0.000 2.079 201 L HA -0.234 4.107 4.340 0.002 0.000 0.210 201 L C 1.823 178.791 176.870 0.163 0.000 1.081 201 L CA 2.317 57.237 54.840 0.133 0.000 0.752 201 L CB -1.603 40.548 42.059 0.153 0.000 0.896 201 L HN 0.509 nan 8.230 nan 0.000 0.433 202 N N -1.365 117.434 118.700 0.165 0.000 2.270 202 N HA -0.182 4.559 4.740 0.002 0.000 0.181 202 N C 1.647 177.282 175.510 0.209 0.000 1.016 202 N CA 1.284 54.485 53.050 0.251 0.000 0.870 202 N CB -0.334 38.306 38.487 0.254 0.000 0.979 202 N HN 0.251 nan 8.380 nan 0.000 0.431 203 I N 1.189 121.814 120.570 0.093 0.000 2.353 203 I HA -0.174 3.997 4.170 0.002 0.000 0.248 203 I C 2.643 178.699 176.117 -0.103 0.000 1.119 203 I CA 1.119 62.399 61.300 -0.032 0.000 1.417 203 I CB -1.483 36.498 38.000 -0.032 0.000 1.078 203 I HN 0.480 nan 8.210 nan 0.000 0.421 204 Q N 0.747 120.525 119.800 -0.036 0.000 2.119 204 Q HA -0.167 4.174 4.340 0.002 0.000 0.201 204 Q C 1.969 177.937 176.000 -0.054 0.000 0.972 204 Q CA 2.065 57.805 55.803 -0.104 0.000 0.847 204 Q CB 0.080 28.809 28.738 -0.014 0.000 0.903 204 Q HN 0.405 nan 8.270 nan 0.000 0.433 205 T N 1.813 116.422 114.554 0.091 0.000 2.777 205 T HA -0.136 4.215 4.350 0.002 0.000 0.266 205 T C 1.737 176.467 174.700 0.050 0.000 1.040 205 T CA 1.114 63.312 62.100 0.163 0.000 1.141 205 T CB -0.270 68.708 68.868 0.184 0.000 0.868 205 T HN 0.286 nan 8.240 nan 0.000 0.444 206 L N 1.277 122.371 121.223 -0.216 0.000 2.012 206 L HA -0.022 4.319 4.340 0.002 0.000 0.210 206 L C 2.131 178.777 176.870 -0.374 0.000 1.073 206 L CA 1.691 56.133 54.840 -0.662 0.000 0.748 206 L CB -0.903 40.438 42.059 -1.196 0.000 0.891 206 L HN 0.237 nan 8.230 nan 0.000 0.431 207 L N -1.632 119.406 121.223 -0.307 0.000 2.012 207 L HA -0.230 4.112 4.340 0.002 0.000 0.210 207 L C 2.491 179.253 176.870 -0.180 0.000 1.073 207 L CA 1.354 56.020 54.840 -0.289 0.000 0.748 207 L CB -0.703 41.133 42.059 -0.371 0.000 0.891 207 L HN 0.220 nan 8.230 nan 0.000 0.431 208 F N -0.950 118.971 119.950 -0.048 0.000 2.234 208 F HA -0.206 4.322 4.527 0.003 0.000 0.299 208 F C 2.500 178.380 175.800 0.133 0.000 1.087 208 F CA 0.996 59.027 58.000 0.051 0.000 1.340 208 F CB -0.515 38.614 39.000 0.215 0.000 1.031 208 F HN 0.068 nan 8.300 nan 0.000 0.500 209 M N -0.347 119.424 119.600 0.284 0.000 2.086 209 M HA -0.159 4.322 4.480 0.002 0.000 0.261 209 M C 2.140 178.475 176.300 0.058 0.000 1.067 209 M CA 1.558 56.983 55.300 0.208 0.000 1.116 209 M CB -0.545 32.144 32.600 0.148 0.000 1.348 209 M HN 0.008 nan 8.290 nan 0.000 0.407 210 V N 1.209 121.105 119.914 -0.030 0.000 2.343 210 V HA -0.296 3.825 4.120 0.002 0.000 0.247 210 V C 2.527 178.613 176.094 -0.013 0.000 1.051 210 V CA 1.536 63.800 62.300 -0.059 0.000 1.036 210 V CB -0.748 30.997 31.823 -0.131 0.000 0.654 210 V HN 0.486 nan 8.190 nan 0.000 0.451 211 L N -0.428 120.780 121.223 -0.024 0.000 2.046 211 L HA -0.165 4.176 4.340 0.002 0.000 0.208 211 L C 2.379 179.353 176.870 0.173 0.000 1.077 211 L CA 1.522 56.349 54.840 -0.023 0.000 0.747 211 L CB -0.765 41.057 42.059 -0.395 0.000 0.896 211 L HN 0.308 nan 8.230 nan 0.000 0.432 212 D N -0.138 120.427 120.400 0.274 0.000 2.097 212 D HA -0.147 4.495 4.640 0.002 0.000 0.195 212 D C 2.361 178.766 176.300 0.175 0.000 0.989 212 D CA 1.194 55.391 54.000 0.327 0.000 0.827 212 D CB -0.216 40.840 40.800 0.427 0.000 0.966 212 D HN 0.068 nan 8.370 nan 0.000 0.456 213 V N 0.877 120.838 119.914 0.078 0.000 2.407 213 V HA -0.214 3.908 4.120 0.002 0.000 0.248 213 V C 2.478 178.633 176.094 0.101 0.000 1.055 213 V CA 1.607 63.937 62.300 0.051 0.000 1.049 213 V CB -0.482 31.335 31.823 -0.010 0.000 0.662 213 V HN 0.130 nan 8.190 nan 0.000 0.455 214 S N 0.356 116.117 115.700 0.102 0.000 2.368 214 S HA -0.159 4.312 4.470 0.002 0.000 0.225 214 S C 2.161 176.879 174.600 0.196 0.000 1.030 214 S CA 1.491 59.767 58.200 0.127 0.000 0.999 214 S CB -0.431 62.829 63.200 0.100 0.000 0.844 214 S HN 0.666 nan 8.310 nan 0.000 0.459 215 A N 1.103 124.039 122.820 0.193 0.000 2.016 215 A HA 0.058 4.380 4.320 0.002 0.000 0.217 215 A C 1.907 179.589 177.584 0.164 0.000 1.162 215 A CA 0.972 53.112 52.037 0.170 0.000 0.662 215 A CB -0.122 18.939 19.000 0.102 0.000 0.812 215 A HN 0.440 nan 8.150 nan 0.000 0.450 216 K N -1.318 119.196 120.400 0.191 0.000 2.360 216 K HA 0.286 4.608 4.320 0.002 0.000 0.196 216 K C 0.932 177.718 176.600 0.310 0.000 1.049 216 K CA 0.486 56.903 56.287 0.217 0.000 1.049 216 K CB 0.812 33.432 32.500 0.200 0.000 0.881 216 K HN 0.264 nan 8.250 nan 0.000 0.542 217 V N -0.829 119.261 119.914 0.293 0.000 3.058 217 V HA 0.072 4.194 4.120 0.002 0.000 0.233 217 V C 2.005 178.310 176.094 0.351 0.000 1.255 217 V CA 1.128 63.649 62.300 0.369 0.000 1.267 217 V CB 0.271 32.200 31.823 0.177 0.000 1.049 217 V HN 0.330 nan 8.190 nan 0.000 0.486 218 G N -0.036 108.906 108.800 0.236 0.000 2.433 218 G HA2 -0.319 3.642 3.960 0.002 0.000 0.216 218 G HA3 -0.319 3.642 3.960 0.002 0.000 0.216 218 G C 1.547 176.584 174.900 0.229 0.000 1.186 218 G CA 1.284 46.498 45.100 0.189 0.000 0.779 218 G HN 0.401 nan 8.290 nan 0.000 0.543 219 F N 2.385 122.401 119.950 0.110 0.000 2.115 219 F HA -0.101 4.427 4.527 0.002 0.000 0.300 219 F C 2.588 178.424 175.800 0.060 0.000 1.092 219 F CA 1.969 60.016 58.000 0.079 0.000 1.245 219 F CB -0.368 38.692 39.000 0.100 0.000 0.995 219 F HN 0.129 nan 8.300 nan 0.000 0.481 220 G N 0.079 109.075 108.800 0.326 0.000 2.422 220 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 220 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 220 G C 1.746 176.715 174.900 0.115 0.000 1.140 220 G CA 0.836 45.975 45.100 0.066 0.000 0.775 220 G HN 0.434 nan 8.290 nan 0.000 0.545 221 L N 0.046 121.471 121.223 0.336 0.000 2.083 221 L HA -0.007 4.334 4.340 0.002 0.000 0.209 221 L C 2.806 179.731 176.870 0.091 0.000 1.083 221 L CA 0.685 55.701 54.840 0.293 0.000 0.752 221 L CB -0.274 41.904 42.059 0.199 0.000 0.899 221 L HN 0.222 nan 8.230 nan 0.000 0.433 222 I N -0.733 119.825 120.570 -0.019 0.000 2.202 222 I HA -0.300 3.872 4.170 0.002 0.000 0.242 222 I C 2.466 178.466 176.117 -0.195 0.000 1.091 222 I CA 0.972 62.199 61.300 -0.121 0.000 1.368 222 I CB -0.264 37.612 38.000 -0.206 0.000 1.058 222 I HN 0.211 nan 8.210 nan 0.000 0.410 223 L N 0.961 122.006 121.223 -0.297 0.000 2.017 223 L HA -0.145 4.196 4.340 0.002 0.000 0.208 223 L C 2.145 178.848 176.870 -0.278 0.000 1.073 223 L CA 1.893 56.524 54.840 -0.348 0.000 0.745 223 L CB -0.473 41.353 42.059 -0.390 0.000 0.894 223 L HN 0.140 nan 8.230 nan 0.000 0.432 224 L N -0.557 120.534 121.223 -0.220 0.000 2.622 224 L HA -0.027 4.315 4.340 0.002 0.000 0.233 224 L C 2.176 179.042 176.870 -0.007 0.000 1.156 224 L CA 0.209 54.926 54.840 -0.205 0.000 0.866 224 L CB -0.558 41.374 42.059 -0.213 0.000 0.980 224 L HN 0.284 nan 8.230 nan 0.000 0.448 225 R N -0.446 120.052 120.500 -0.003 0.000 2.300 225 R HA 0.102 4.444 4.340 0.002 0.000 0.199 225 R C 0.851 177.162 176.300 0.020 0.000 0.920 225 R CA 0.055 56.179 56.100 0.040 0.000 1.046 225 R CB 0.418 30.732 30.300 0.024 0.000 0.984 225 R HN 0.117 nan 8.270 nan 0.000 0.493 226 S N -0.141 115.543 115.700 -0.026 0.000 2.578 226 S HA 0.233 4.704 4.470 0.002 0.000 0.283 226 S C 0.829 175.462 174.600 0.054 0.000 1.195 226 S CA -0.567 57.615 58.200 -0.029 0.000 1.050 226 S CB 2.080 65.210 63.200 -0.117 0.000 1.012 226 S HN 0.047 nan 8.310 nan 0.000 0.511 227 R N 3.031 123.576 120.500 0.076 0.000 2.275 227 R HA 0.285 4.626 4.340 0.002 0.000 0.199 227 R C 2.071 178.464 176.300 0.155 0.000 0.989 227 R CA 1.167 57.376 56.100 0.182 0.000 1.016 227 R CB -0.760 29.588 30.300 0.080 0.000 0.918 227 R HN 0.763 nan 8.270 nan 0.000 0.473 228 A N 1.039 123.866 122.820 0.013 0.000 2.032 228 A HA -0.178 4.143 4.320 0.002 0.000 0.221 228 A C 1.946 179.447 177.584 -0.139 0.000 1.165 228 A CA 1.704 53.707 52.037 -0.057 0.000 0.645 228 A CB -0.857 18.071 19.000 -0.121 0.000 0.807 228 A HN 0.587 nan 8.150 nan 0.000 0.453 229 I N -5.126 115.298 120.570 -0.243 0.000 3.111 229 I HA 0.203 4.374 4.170 0.002 0.000 0.272 229 I C 0.070 176.102 176.117 -0.140 0.000 1.268 229 I CA -0.023 61.012 61.300 -0.441 0.000 1.467 229 I CB -0.121 37.497 38.000 -0.637 0.000 1.087 229 I HN 0.047 nan 8.210 nan 0.000 0.467 230 F N 2.400 122.391 119.950 0.068 0.000 2.394 230 F HA 0.630 5.158 4.527 0.002 0.000 0.340 230 F C 1.443 177.293 175.800 0.083 0.000 1.105 230 F CA -0.344 57.715 58.000 0.097 0.000 1.124 230 F CB 1.060 40.098 39.000 0.064 0.000 1.145 230 F HN -0.063 nan 8.300 nan 0.000 0.505 231 G N 0.000 108.944 108.800 0.239 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 231 G CA 0.000 45.191 45.100 0.151 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925