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 1hee_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.061 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 R N -0.754 119.788 120.500 0.070 0.000 2.393 2 R HA 0.213 4.552 4.340 -0.000 0.000 0.197 2 R C -0.716 175.605 176.300 0.034 0.000 0.593 2 R CA 1.050 57.174 56.100 0.041 0.000 0.811 2 R CB -0.048 30.266 30.300 0.024 0.000 1.409 2 R HN 0.628 nan 8.270 nan 0.000 0.507 3 S N -0.941 114.799 115.700 0.065 0.000 2.570 3 S HA 0.091 4.561 4.470 -0.000 0.000 0.286 3 S C 0.694 175.369 174.600 0.124 0.000 1.143 3 S CA 0.065 58.300 58.200 0.057 0.000 0.921 3 S CB 1.470 64.700 63.200 0.050 0.000 1.108 3 S HN 0.271 nan 8.310 nan 0.000 0.456 4 T N 1.782 116.401 114.554 0.108 0.000 2.996 4 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 4 T C 1.063 175.960 174.700 0.329 0.000 1.126 4 T CA 1.217 63.456 62.100 0.231 0.000 1.103 4 T CB -0.436 68.530 68.868 0.163 0.000 0.870 4 T HN 0.549 nan 8.240 nan 0.000 0.528 5 N N 0.619 119.449 118.700 0.217 0.000 2.422 5 N HA 0.059 4.799 4.740 -0.000 0.000 0.181 5 N C 1.110 176.736 175.510 0.193 0.000 1.080 5 N CA 0.773 53.950 53.050 0.211 0.000 0.893 5 N CB 0.197 38.760 38.487 0.127 0.000 0.973 5 N HN 0.472 nan 8.380 nan 0.000 0.456 6 T N -0.286 114.370 114.554 0.169 0.000 3.023 6 T HA 0.159 4.509 4.350 -0.000 0.000 0.253 6 T C 0.190 174.947 174.700 0.095 0.000 1.038 6 T CA -0.451 61.718 62.100 0.114 0.000 0.962 6 T CB 0.180 69.093 68.868 0.074 0.000 1.018 6 T HN 0.050 nan 8.240 nan 0.000 0.521 7 F N 3.615 123.530 119.950 -0.059 0.000 2.529 7 F HA 0.326 4.852 4.527 -0.000 0.000 0.365 7 F C 0.495 176.081 175.800 -0.358 0.000 1.102 7 F CA -0.956 56.889 58.000 -0.259 0.000 1.271 7 F CB 0.451 39.212 39.000 -0.399 0.000 1.120 7 F HN -0.109 nan 8.300 nan 0.000 0.579 8 N N 5.511 123.822 118.700 -0.648 0.000 2.482 8 N HA 0.019 4.758 4.740 -0.000 0.000 0.242 8 N C -0.047 175.328 175.510 -0.225 0.000 1.100 8 N CA 0.024 52.891 53.050 -0.305 0.000 0.946 8 N CB -0.066 38.287 38.487 -0.223 0.000 1.227 8 N HN 0.587 nan 8.380 nan 0.000 0.508 9 Y N 1.372 121.796 120.300 0.207 0.000 2.583 9 Y HA 0.119 4.668 4.550 -0.000 0.000 0.293 9 Y C 1.810 177.760 175.900 0.084 0.000 1.157 9 Y CA 0.452 58.714 58.100 0.271 0.000 1.315 9 Y CB 0.185 38.861 38.460 0.359 0.000 1.021 9 Y HN 0.641 nan 8.280 nan 0.000 0.536 10 A N -0.831 122.048 122.820 0.097 0.000 2.462 10 A HA 0.310 4.629 4.320 -0.000 0.000 0.261 10 A C 0.707 178.177 177.584 -0.191 0.000 1.323 10 A CA 0.382 52.392 52.037 -0.045 0.000 0.913 10 A CB -0.186 18.803 19.000 -0.017 0.000 1.028 10 A HN 0.169 nan 8.150 nan 0.000 0.511 11 T N -1.820 112.572 114.554 -0.270 0.000 2.864 11 T HA 0.556 4.906 4.350 -0.000 0.000 0.299 11 T C -1.605 172.773 174.700 -0.536 0.000 1.166 11 T CA -0.408 61.447 62.100 -0.409 0.000 1.007 11 T CB 0.669 69.316 68.868 -0.369 0.000 1.219 11 T HN 0.116 nan 8.240 nan 0.000 0.506 12 Y N 2.514 122.673 120.300 -0.235 0.000 2.299 12 Y HA 0.477 5.026 4.550 -0.001 0.000 0.326 12 Y C 1.202 176.855 175.900 -0.412 0.000 1.164 12 Y CA -0.317 57.672 58.100 -0.185 0.000 1.234 12 Y CB 0.685 39.160 38.460 0.026 0.000 1.219 12 Y HN 0.506 nan 8.280 nan 0.000 0.497 13 H N -0.202 118.943 119.070 0.126 0.000 2.737 13 H HA 0.381 4.937 4.556 -0.000 0.000 0.358 13 H C -0.091 175.216 175.328 -0.036 0.000 1.187 13 H CA -0.611 55.456 56.048 0.031 0.000 1.221 13 H CB 1.896 31.697 29.762 0.066 0.000 1.799 13 H HN 0.656 nan 8.280 nan 0.000 0.568 14 T N -1.250 113.256 114.554 -0.080 0.000 2.824 14 T HA 0.085 4.434 4.350 -0.000 0.000 0.277 14 T C 1.454 176.140 174.700 -0.024 0.000 0.975 14 T CA -0.845 60.955 62.100 -0.501 0.000 0.966 14 T CB 0.821 69.403 68.868 -0.476 0.000 1.054 14 T HN 0.306 nan 8.240 nan 0.000 0.533 15 L N 0.421 121.614 121.223 -0.050 0.000 2.017 15 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 15 L C 1.894 178.687 176.870 -0.128 0.000 1.073 15 L CA 2.127 56.980 54.840 0.021 0.000 0.745 15 L CB -1.538 40.469 42.059 -0.086 0.000 0.894 15 L HN 0.703 nan 8.230 nan 0.000 0.432 16 D N 0.067 120.408 120.400 -0.098 0.000 2.123 16 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 16 D C 2.020 178.375 176.300 0.092 0.000 0.992 16 D CA 1.400 55.396 54.000 -0.006 0.000 0.833 16 D CB 0.023 40.819 40.800 -0.007 0.000 0.954 16 D HN 0.546 nan 8.370 nan 0.000 0.455 17 E N 0.258 120.509 120.200 0.086 0.000 2.077 17 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 17 E C 2.399 179.133 176.600 0.224 0.000 0.989 17 E CA 0.471 56.953 56.400 0.137 0.000 0.800 17 E CB 0.004 29.765 29.700 0.101 0.000 0.746 17 E HN 0.332 nan 8.360 nan 0.000 0.452 18 I N 0.212 120.920 120.570 0.229 0.000 2.286 18 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 18 I C 2.072 178.431 176.117 0.405 0.000 1.104 18 I CA 0.854 62.313 61.300 0.266 0.000 1.397 18 I CB -0.199 37.935 38.000 0.224 0.000 1.072 18 I HN 0.083 nan 8.210 nan 0.000 0.417 19 Y N 1.214 121.605 120.300 0.152 0.000 2.224 19 Y HA -0.239 4.311 4.550 -0.000 0.000 0.289 19 Y C 2.362 178.300 175.900 0.063 0.000 1.146 19 Y CA 0.879 59.061 58.100 0.136 0.000 1.182 19 Y CB -0.836 37.737 38.460 0.188 0.000 0.983 19 Y HN 0.220 nan 8.280 nan 0.000 0.524 20 D N -0.837 119.710 120.400 0.246 0.000 2.117 20 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 20 D C 2.115 178.458 176.300 0.070 0.000 0.982 20 D CA 0.883 54.959 54.000 0.126 0.000 0.828 20 D CB -0.744 40.133 40.800 0.127 0.000 0.967 20 D HN 0.295 nan 8.370 nan 0.000 0.464 21 F N 1.205 121.130 119.950 -0.042 0.000 2.126 21 F HA -0.206 4.321 4.527 -0.001 0.000 0.299 21 F C 2.250 177.946 175.800 -0.173 0.000 1.096 21 F CA 1.390 59.270 58.000 -0.199 0.000 1.255 21 F CB -0.314 38.404 39.000 -0.469 0.000 0.997 21 F HN -0.145 nan 8.300 nan 0.000 0.479 22 M N 0.123 119.609 119.600 -0.189 0.000 2.108 22 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 22 M C 1.762 177.840 176.300 -0.369 0.000 1.066 22 M CA 1.958 57.065 55.300 -0.323 0.000 1.107 22 M CB -0.661 31.818 32.600 -0.202 0.000 1.356 22 M HN 0.114 nan 8.290 nan 0.000 0.406 23 D N 0.417 120.654 120.400 -0.271 0.000 2.144 23 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 23 D C 2.091 178.251 176.300 -0.233 0.000 0.978 23 D CA 1.142 55.002 54.000 -0.234 0.000 0.833 23 D CB -0.231 40.476 40.800 -0.156 0.000 0.961 23 D HN 0.357 nan 8.370 nan 0.000 0.470 24 L N 0.149 121.218 121.223 -0.257 0.000 2.056 24 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 24 L C 2.457 179.150 176.870 -0.295 0.000 1.078 24 L CA 0.451 55.150 54.840 -0.235 0.000 0.749 24 L CB -0.342 41.600 42.059 -0.196 0.000 0.901 24 L HN 0.049 nan 8.230 nan 0.000 0.433 25 L N -0.519 120.420 121.223 -0.473 0.000 2.017 25 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 25 L C 2.408 179.150 176.870 -0.214 0.000 1.073 25 L CA 1.543 56.160 54.840 -0.373 0.000 0.745 25 L CB -0.311 41.394 42.059 -0.591 0.000 0.894 25 L HN -0.085 nan 8.230 nan 0.000 0.432 26 V N -0.141 119.615 119.914 -0.263 0.000 2.332 26 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 26 V C 2.732 178.725 176.094 -0.168 0.000 1.055 26 V CA 1.695 63.867 62.300 -0.214 0.000 1.038 26 V CB -1.220 30.464 31.823 -0.232 0.000 0.651 26 V HN 0.610 nan 8.190 nan 0.000 0.450 27 A N -0.947 121.770 122.820 -0.173 0.000 1.969 27 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 27 A C 2.142 179.621 177.584 -0.175 0.000 1.169 27 A CA 1.751 53.699 52.037 -0.149 0.000 0.635 27 A CB -0.365 18.555 19.000 -0.133 0.000 0.810 27 A HN 0.655 nan 8.150 nan 0.000 0.445 28 Q N -1.293 118.368 119.800 -0.233 0.000 2.269 28 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 28 Q C -0.091 175.527 176.000 -0.635 0.000 0.946 28 Q CA 0.776 56.335 55.803 -0.406 0.000 0.877 28 Q CB 0.183 28.652 28.738 -0.449 0.000 0.963 28 Q HN 0.770 nan 8.270 nan 0.000 0.472 29 H N -1.194 117.816 119.070 -0.100 0.000 2.439 29 H HA 0.192 4.748 4.556 -0.000 0.000 0.230 29 H C -2.086 173.177 175.328 -0.108 0.000 1.420 29 H CA -1.691 54.309 56.048 -0.080 0.000 1.305 29 H CB 1.050 30.774 29.762 -0.062 0.000 1.667 29 H HN 0.096 nan 8.280 nan 0.000 0.515 30 P HA -0.148 nan 4.420 nan 0.000 0.216 30 P C 1.458 178.726 177.300 -0.054 0.000 1.150 30 P CA 1.163 64.224 63.100 -0.065 0.000 0.837 30 P CB 0.549 32.210 31.700 -0.066 0.000 0.786 31 E N -1.518 118.668 120.200 -0.024 0.000 2.482 31 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 31 E C 1.508 178.079 176.600 -0.049 0.000 1.047 31 E CA 0.503 56.888 56.400 -0.025 0.000 0.869 31 E CB -0.226 29.476 29.700 0.004 0.000 0.836 31 E HN 0.263 nan 8.360 nan 0.000 0.520 32 L N -0.839 120.350 121.223 -0.058 0.000 2.624 32 L HA 0.245 4.585 4.340 -0.000 0.000 0.222 32 L C 0.152 176.893 176.870 -0.215 0.000 1.046 32 L CA 0.261 55.034 54.840 -0.112 0.000 0.872 32 L CB 1.153 43.180 42.059 -0.053 0.000 1.190 32 L HN -0.156 nan 8.230 nan 0.000 0.487 33 V N 0.577 120.333 119.914 -0.264 0.000 2.656 33 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 33 V C -0.910 174.984 176.094 -0.334 0.000 1.051 33 V CA 0.172 62.180 62.300 -0.486 0.000 0.893 33 V CB 2.037 33.407 31.823 -0.756 0.000 0.999 33 V HN 0.417 nan 8.190 nan 0.000 0.426 34 S N 5.101 120.604 115.700 -0.328 0.000 2.599 34 S HA 0.655 5.125 4.470 -0.000 0.000 0.287 34 S C -0.979 173.496 174.600 -0.208 0.000 1.105 34 S CA -0.896 57.177 58.200 -0.211 0.000 0.899 34 S CB 1.967 65.094 63.200 -0.122 0.000 1.100 34 S HN 0.892 nan 8.310 nan 0.000 0.482 35 K N 1.776 122.068 120.400 -0.178 0.000 2.235 35 K HA 0.582 4.901 4.320 -0.000 0.000 0.266 35 K C -1.414 175.147 176.600 -0.065 0.000 0.980 35 K CA -0.704 55.472 56.287 -0.185 0.000 0.849 35 K CB 0.566 32.859 32.500 -0.346 0.000 1.098 35 K HN 0.724 nan 8.250 nan 0.000 0.445 36 L N 3.563 124.813 121.223 0.045 0.000 2.334 36 L HA 0.395 4.735 4.340 -0.000 0.000 0.276 36 L C -0.323 176.692 176.870 0.241 0.000 1.014 36 L CA -0.954 53.979 54.840 0.155 0.000 0.815 36 L CB 1.883 44.079 42.059 0.228 0.000 1.268 36 L HN 0.637 nan 8.230 nan 0.000 0.428 37 Q N 3.256 123.208 119.800 0.252 0.000 2.340 37 Q HA 0.340 4.680 4.340 -0.000 0.000 0.259 37 Q C 0.400 176.483 176.000 0.139 0.000 0.964 37 Q CA -0.386 55.543 55.803 0.210 0.000 0.900 37 Q CB 1.376 30.224 28.738 0.184 0.000 1.228 37 Q HN 0.801 nan 8.270 nan 0.000 0.449 38 I N 0.483 121.106 120.570 0.089 0.000 3.883 38 I HA 0.563 4.733 4.170 -0.000 0.000 0.326 38 I C 0.520 176.692 176.117 0.092 0.000 1.283 38 I CA 0.072 61.443 61.300 0.118 0.000 1.161 38 I CB 0.459 38.483 38.000 0.040 0.000 1.012 38 I HN 0.593 nan 8.210 nan 0.000 0.421 39 G N 1.111 109.935 108.800 0.039 0.000 2.333 39 G HA2 0.407 4.367 3.960 -0.000 0.000 0.288 39 G HA3 0.407 4.367 3.960 -0.000 0.000 0.288 39 G C -1.609 173.280 174.900 -0.018 0.000 1.286 39 G CA -1.078 44.035 45.100 0.022 0.000 0.865 39 G HN 0.148 nan 8.290 nan 0.000 0.506 40 R N -0.137 120.359 120.500 -0.007 0.000 2.686 40 R HA 0.668 5.008 4.340 -0.000 0.000 0.283 40 R C 0.418 176.726 176.300 0.014 0.000 0.978 40 R CA -0.318 55.774 56.100 -0.014 0.000 0.897 40 R CB 2.087 32.377 30.300 -0.017 0.000 1.192 40 R HN 0.904 nan 8.270 nan 0.000 0.457 41 S N 0.780 116.500 115.700 0.034 0.000 2.617 41 S HA -0.035 4.434 4.470 -0.000 0.000 0.259 41 S C 1.118 175.771 174.600 0.088 0.000 1.301 41 S CA -0.401 57.847 58.200 0.080 0.000 0.984 41 S CB 0.326 63.590 63.200 0.107 0.000 0.954 41 S HN 0.727 nan 8.310 nan 0.000 0.572 42 Y N 1.143 121.453 120.300 0.017 0.000 2.151 42 Y HA -0.125 4.425 4.550 -0.001 0.000 0.284 42 Y C 1.930 177.835 175.900 0.008 0.000 1.166 42 Y CA 2.209 60.314 58.100 0.009 0.000 1.163 42 Y CB -0.318 38.147 38.460 0.009 0.000 0.974 42 Y HN 0.799 nan 8.280 nan 0.000 0.511 43 E N -0.648 119.591 120.200 0.065 0.000 2.368 43 E HA 0.184 4.533 4.350 -0.000 0.000 0.188 43 E C 1.268 177.849 176.600 -0.031 0.000 1.061 43 E CA 0.410 56.800 56.400 -0.016 0.000 0.933 43 E CB -0.213 29.533 29.700 0.077 0.000 1.091 43 E HN 0.649 nan 8.360 nan 0.000 0.458 44 G N 2.287 111.061 108.800 -0.043 0.000 2.162 44 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 44 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 44 G C 0.250 175.153 174.900 0.004 0.000 0.976 44 G CA -0.074 45.010 45.100 -0.028 0.000 0.655 44 G HN 0.232 nan 8.290 nan 0.000 0.533 45 R N 1.410 121.928 120.500 0.030 0.000 2.490 45 R HA 0.379 4.719 4.340 -0.000 0.000 0.280 45 R C -2.077 174.231 176.300 0.013 0.000 1.077 45 R CA -1.298 54.833 56.100 0.053 0.000 1.065 45 R CB 0.661 31.012 30.300 0.085 0.000 1.003 45 R HN 0.201 nan 8.270 nan 0.000 0.470 46 P HA 0.032 nan 4.420 nan 0.000 0.269 46 P C -0.474 176.594 177.300 -0.387 0.000 1.209 46 P CA 0.323 63.241 63.100 -0.304 0.000 0.776 46 P CB 0.710 32.070 31.700 -0.567 0.000 0.876 47 I N 3.460 123.818 120.570 -0.353 0.000 2.328 47 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 47 I C -0.161 175.804 176.117 -0.253 0.000 1.012 47 I CA -0.745 60.441 61.300 -0.190 0.000 1.195 47 I CB 0.407 38.392 38.000 -0.025 0.000 1.350 47 I HN 0.251 nan 8.210 nan 0.000 0.464 48 Y N 5.231 125.485 120.300 -0.076 0.000 2.420 48 Y HA 0.638 5.188 4.550 -0.001 0.000 0.334 48 Y C 0.092 175.949 175.900 -0.072 0.000 1.094 48 Y CA -1.051 56.972 58.100 -0.128 0.000 1.126 48 Y CB 1.744 40.025 38.460 -0.298 0.000 1.217 48 Y HN 0.131 nan 8.280 nan 0.000 0.462 49 V N 4.068 124.064 119.914 0.138 0.000 2.709 49 V HA 0.414 4.534 4.120 -0.000 0.000 0.308 49 V C -0.583 175.546 176.094 0.059 0.000 1.062 49 V CA -1.095 61.246 62.300 0.068 0.000 0.901 49 V CB 2.163 34.012 31.823 0.044 0.000 1.003 49 V HN 0.555 nan 8.190 nan 0.000 0.425 50 L N 4.092 125.345 121.223 0.050 0.000 2.275 50 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 50 L C 0.042 176.882 176.870 -0.049 0.000 1.046 50 L CA -0.374 54.440 54.840 -0.045 0.000 0.805 50 L CB 1.376 43.438 42.059 0.005 0.000 1.193 50 L HN 0.599 nan 8.230 nan 0.000 0.426 51 K N 3.740 123.993 120.400 -0.244 0.000 2.265 51 K HA 0.449 4.769 4.320 -0.000 0.000 0.267 51 K C -1.458 174.869 176.600 -0.455 0.000 0.994 51 K CA -0.477 55.568 56.287 -0.403 0.000 0.860 51 K CB 0.811 33.108 32.500 -0.338 0.000 1.099 51 K HN 0.229 nan 8.250 nan 0.000 0.448 52 F N 2.203 121.968 119.950 -0.308 0.000 2.411 52 F HA 0.373 4.899 4.527 -0.000 0.000 0.352 52 F C 0.380 176.005 175.800 -0.292 0.000 1.123 52 F CA -0.330 57.536 58.000 -0.223 0.000 1.044 52 F CB 1.994 40.907 39.000 -0.144 0.000 1.135 52 F HN 0.396 nan 8.300 nan 0.000 0.461 53 S N 1.381 116.992 115.700 -0.148 0.000 2.537 53 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 53 S C 0.087 174.569 174.600 -0.196 0.000 1.142 53 S CA -0.398 57.702 58.200 -0.167 0.000 0.870 53 S CB 1.862 64.986 63.200 -0.128 0.000 1.112 53 S HN 0.651 nan 8.310 nan 0.000 0.466 54 T N 2.350 116.782 114.554 -0.203 0.000 3.069 54 T HA 0.557 4.907 4.350 -0.000 0.000 0.252 54 T C 0.771 175.417 174.700 -0.089 0.000 1.053 54 T CA 1.235 63.222 62.100 -0.189 0.000 0.964 54 T CB -0.905 67.837 68.868 -0.210 0.000 1.005 54 T HN 1.515 nan 8.240 nan 0.000 0.532 55 G N -0.359 108.398 108.800 -0.072 0.000 2.250 55 G HA2 0.405 4.364 3.960 -0.000 0.000 0.196 55 G HA3 0.405 4.364 3.960 -0.000 0.000 0.196 55 G C 0.308 175.194 174.900 -0.024 0.000 1.308 55 G CA -0.167 44.910 45.100 -0.038 0.000 1.207 55 G HN 1.320 nan 8.290 nan 0.000 0.505 56 G N -1.588 107.203 108.800 -0.015 0.000 2.855 56 G HA2 0.228 4.188 3.960 -0.000 0.000 0.352 56 G HA3 0.228 4.188 3.960 -0.000 0.000 0.352 56 G C 0.958 175.856 174.900 -0.003 0.000 1.415 56 G CA 0.696 45.791 45.100 -0.009 0.000 0.871 56 G HN 1.930 nan 8.290 nan 0.000 0.543 57 S N 0.123 115.819 115.700 -0.006 0.000 2.321 57 S HA 0.094 4.564 4.470 -0.000 0.000 0.188 57 S C 1.197 175.791 174.600 -0.010 0.000 1.080 57 S CA 1.127 59.321 58.200 -0.010 0.000 1.198 57 S CB -0.078 63.111 63.200 -0.019 0.000 0.926 57 S HN 0.682 nan 8.310 nan 0.000 0.426 58 N N 1.076 119.759 118.700 -0.028 0.000 2.757 58 N HA 0.338 5.078 4.740 -0.000 0.000 0.296 58 N C -1.142 174.361 175.510 -0.012 0.000 1.874 58 N CA -0.267 52.750 53.050 -0.054 0.000 0.885 58 N CB 0.772 39.160 38.487 -0.165 0.000 1.242 58 N HN 0.052 nan 8.380 nan 0.000 0.488 59 R N 1.795 122.315 120.500 0.034 0.000 2.802 59 R HA 0.027 4.367 4.340 -0.000 0.000 0.264 59 R C -2.011 174.344 176.300 0.092 0.000 0.996 59 R CA -0.289 55.838 56.100 0.045 0.000 1.123 59 R CB -0.085 30.235 30.300 0.033 0.000 0.996 59 R HN 0.240 nan 8.270 nan 0.000 0.444 60 P HA 0.107 nan 4.420 nan 0.000 0.269 60 P C -1.248 176.099 177.300 0.077 0.000 1.215 60 P CA -0.016 63.139 63.100 0.092 0.000 0.780 60 P CB 1.156 32.903 31.700 0.079 0.000 0.898 61 A N 2.551 125.362 122.820 -0.015 0.000 2.435 61 A HA 0.755 5.075 4.320 -0.000 0.000 0.296 61 A C -0.855 176.875 177.584 0.244 0.000 1.147 61 A CA -0.698 51.328 52.037 -0.018 0.000 0.775 61 A CB 1.135 19.890 19.000 -0.409 0.000 1.340 61 A HN 0.379 nan 8.150 nan 0.000 0.427 62 I N 0.956 121.783 120.570 0.427 0.000 2.436 62 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 62 I C -0.780 175.779 176.117 0.735 0.000 1.010 62 I CA -0.517 61.103 61.300 0.533 0.000 1.098 62 I CB 1.375 39.561 38.000 0.310 0.000 1.266 62 I HN 0.819 nan 8.210 nan 0.000 0.434 63 W N 8.453 130.057 121.300 0.506 0.000 2.469 63 W HA 0.654 5.314 4.660 -0.000 0.000 0.320 63 W C -1.726 174.828 176.519 0.059 0.000 1.086 63 W CA -0.641 56.846 57.345 0.238 0.000 1.211 63 W CB 1.610 30.928 29.460 -0.235 0.000 1.298 63 W HN 0.329 nan 8.180 nan 0.000 0.525 64 I N 5.706 125.884 120.570 -0.654 0.000 2.512 64 I HA 0.108 4.277 4.170 -0.000 0.000 0.287 64 I C -1.093 174.622 176.117 -0.669 0.000 1.069 64 I CA -0.550 60.513 61.300 -0.394 0.000 1.056 64 I CB 2.114 40.119 38.000 0.008 0.000 1.229 64 I HN 0.342 nan 8.210 nan 0.000 0.429 65 D N 6.645 126.824 120.400 -0.369 0.000 2.457 65 D HA 0.807 5.447 4.640 -0.000 0.000 0.240 65 D C -1.093 175.186 176.300 -0.035 0.000 1.041 65 D CA -0.477 53.423 54.000 -0.167 0.000 0.861 65 D CB 2.123 43.034 40.800 0.185 0.000 1.394 65 D HN 0.209 nan 8.370 nan 0.000 0.473 66 L N 0.289 121.489 121.223 -0.037 0.000 2.376 66 L HA 0.750 5.090 4.340 -0.000 0.000 0.258 66 L C 1.047 177.896 176.870 -0.035 0.000 1.013 66 L CA -0.654 54.160 54.840 -0.044 0.000 0.822 66 L CB 2.097 44.117 42.059 -0.065 0.000 1.388 66 L HN 0.826 nan 8.230 nan 0.000 0.413 67 G N 0.673 109.454 108.800 -0.031 0.000 2.249 67 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.273 67 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.273 67 G C 0.783 175.713 174.900 0.050 0.000 1.036 67 G CA 0.780 45.892 45.100 0.021 0.000 0.824 67 G HN 0.738 nan 8.290 nan 0.000 0.504 68 I N -0.886 119.666 120.570 -0.031 0.000 2.493 68 I HA 0.029 4.198 4.170 -0.000 0.000 0.254 68 I C 1.037 177.187 176.117 0.056 0.000 1.160 68 I CA 0.786 62.090 61.300 0.005 0.000 1.445 68 I CB 0.121 38.092 38.000 -0.048 0.000 1.086 68 I HN 0.442 nan 8.210 nan 0.000 0.433 69 H N -0.305 118.848 119.070 0.138 0.000 2.623 69 H HA 0.158 4.714 4.556 -0.000 0.000 0.299 69 H C 1.492 176.931 175.328 0.185 0.000 1.052 69 H CA -0.081 56.059 56.048 0.155 0.000 1.231 69 H CB 1.156 31.023 29.762 0.174 0.000 1.389 69 H HN 0.167 nan 8.280 nan 0.000 0.469 70 S N 3.551 119.473 115.700 0.370 0.000 2.387 70 S HA -0.322 4.148 4.470 -0.000 0.000 0.230 70 S C 1.967 176.873 174.600 0.509 0.000 1.035 70 S CA 1.461 59.945 58.200 0.473 0.000 1.014 70 S CB -0.173 63.356 63.200 0.549 0.000 0.836 70 S HN 0.761 nan 8.310 nan 0.000 0.466 71 R N 1.803 122.444 120.500 0.236 0.000 2.280 71 R HA 0.100 4.440 4.340 -0.000 0.000 0.207 71 R C 0.297 176.627 176.300 0.051 0.000 1.043 71 R CA 0.973 57.072 56.100 -0.002 0.000 1.006 71 R CB -0.602 29.501 30.300 -0.327 0.000 0.885 71 R HN 0.455 nan 8.270 nan 0.000 0.467 72 E N 1.057 121.410 120.200 0.254 0.000 2.346 72 E HA -0.032 4.318 4.350 -0.000 0.000 0.317 72 E C -0.263 176.619 176.600 0.470 0.000 1.404 72 E CA -0.518 56.115 56.400 0.389 0.000 1.534 72 E CB -0.052 29.891 29.700 0.406 0.000 1.309 72 E HN 0.349 nan 8.360 nan 0.000 0.499 73 W N 0.496 121.888 121.300 0.154 0.000 2.313 73 W HA -0.208 4.452 4.660 -0.001 0.000 0.293 73 W C 1.831 178.500 176.519 0.249 0.000 1.216 73 W CA 0.351 57.774 57.345 0.130 0.000 1.223 73 W CB -0.521 28.794 29.460 -0.241 0.000 1.138 73 W HN 0.429 nan 8.180 nan 0.000 0.535 74 I N 1.055 121.913 120.570 0.480 0.000 2.454 74 I HA -0.269 3.900 4.170 -0.000 0.000 0.254 74 I C 2.521 178.782 176.117 0.240 0.000 1.156 74 I CA 2.333 63.877 61.300 0.407 0.000 1.433 74 I CB -0.823 37.365 38.000 0.313 0.000 1.082 74 I HN 0.033 nan 8.210 nan 0.000 0.432 75 T N -2.078 112.607 114.554 0.218 0.000 2.770 75 T HA -0.192 4.157 4.350 -0.000 0.000 0.263 75 T C 1.827 176.534 174.700 0.011 0.000 1.039 75 T CA 1.371 63.525 62.100 0.089 0.000 1.142 75 T CB -0.583 68.344 68.868 0.099 0.000 0.868 75 T HN 0.361 nan 8.240 nan 0.000 0.435 76 Q N 1.589 121.413 119.800 0.040 0.000 2.124 76 Q HA 0.243 4.583 4.340 -0.000 0.000 0.202 76 Q C 2.672 178.670 176.000 -0.003 0.000 0.977 76 Q CA 1.650 57.416 55.803 -0.061 0.000 0.850 76 Q CB -0.783 27.816 28.738 -0.232 0.000 0.901 76 Q HN 0.745 nan 8.270 nan 0.000 0.429 77 A N -0.165 122.723 122.820 0.113 0.000 1.933 77 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 77 A C 2.202 179.799 177.584 0.021 0.000 1.175 77 A CA 1.836 53.947 52.037 0.122 0.000 0.628 77 A CB -0.799 18.312 19.000 0.185 0.000 0.814 77 A HN 0.354 nan 8.150 nan 0.000 0.444 78 T N -0.434 114.070 114.554 -0.083 0.000 2.904 78 T HA 0.023 4.373 4.350 -0.000 0.000 0.267 78 T C 1.938 176.352 174.700 -0.477 0.000 1.059 78 T CA 1.200 63.122 62.100 -0.297 0.000 1.137 78 T CB -0.436 68.184 68.868 -0.414 0.000 0.879 78 T HN 0.572 nan 8.240 nan 0.000 0.467 79 G N 1.112 109.712 108.800 -0.333 0.000 2.421 79 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 79 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 79 G C 1.688 176.506 174.900 -0.138 0.000 1.171 79 G CA 0.787 45.730 45.100 -0.262 0.000 0.775 79 G HN 0.416 nan 8.290 nan 0.000 0.543 80 V N -0.532 119.315 119.914 -0.111 0.000 2.332 80 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 80 V C 2.265 178.294 176.094 -0.108 0.000 1.055 80 V CA 1.903 64.076 62.300 -0.211 0.000 1.038 80 V CB -0.563 31.049 31.823 -0.352 0.000 0.651 80 V HN 0.614 nan 8.190 nan 0.000 0.450 81 W N -0.142 121.050 121.300 -0.180 0.000 2.358 81 W HA -0.177 4.483 4.660 -0.001 0.000 0.303 81 W C 2.249 178.607 176.519 -0.268 0.000 1.208 81 W CA 1.450 58.663 57.345 -0.220 0.000 1.274 81 W CB -0.325 29.040 29.460 -0.159 0.000 1.138 81 W HN 0.210 nan 8.180 nan 0.000 0.515 82 F N 0.593 120.355 119.950 -0.313 0.000 2.095 82 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 82 F C 2.553 177.503 175.800 -1.417 0.000 1.104 82 F CA 1.531 59.003 58.000 -0.879 0.000 1.232 82 F CB -1.722 36.864 39.000 -0.691 0.000 0.987 82 F HN -0.021 nan 8.300 nan 0.000 0.475 83 A N -0.261 122.196 122.820 -0.605 0.000 1.892 83 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 83 A C 2.247 179.669 177.584 -0.271 0.000 1.188 83 A CA 2.305 54.141 52.037 -0.335 0.000 0.631 83 A CB -0.731 18.404 19.000 0.224 0.000 0.822 83 A HN 0.246 nan 8.150 nan 0.000 0.447 84 K N 0.253 120.491 120.400 -0.269 0.000 2.025 84 K HA -0.120 4.199 4.320 -0.000 0.000 0.207 84 K C 2.014 178.261 176.600 -0.588 0.000 1.049 84 K CA 2.127 58.221 56.287 -0.323 0.000 0.933 84 K CB -0.369 31.856 32.500 -0.458 0.000 0.714 84 K HN 0.433 nan 8.250 nan 0.000 0.438 85 K N -0.824 118.993 120.400 -0.972 0.000 2.103 85 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 85 K C 1.818 177.971 176.600 -0.746 0.000 1.048 85 K CA 1.379 57.035 56.287 -1.052 0.000 0.930 85 K CB -0.210 31.349 32.500 -1.568 0.000 0.716 85 K HN 0.040 nan 8.250 nan 0.000 0.444 86 F N 1.113 120.559 119.950 -0.839 0.000 2.095 86 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 86 F C 2.690 178.365 175.800 -0.208 0.000 1.104 86 F CA 1.742 59.337 58.000 -0.675 0.000 1.232 86 F CB -1.602 36.974 39.000 -0.706 0.000 0.987 86 F HN 0.237 nan 8.300 nan 0.000 0.475 87 T N -2.695 111.842 114.554 -0.028 0.000 2.995 87 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 87 T C 1.600 176.195 174.700 -0.176 0.000 1.091 87 T CA 1.230 63.219 62.100 -0.185 0.000 1.128 87 T CB -0.298 68.192 68.868 -0.630 0.000 0.891 87 T HN 0.349 nan 8.240 nan 0.000 0.492 88 E N 1.129 121.212 120.200 -0.195 0.000 2.060 88 E HA 0.023 4.373 4.350 -0.000 0.000 0.189 88 E C 1.938 178.491 176.600 -0.078 0.000 0.974 88 E CA 0.719 57.028 56.400 -0.152 0.000 0.808 88 E CB -0.047 29.507 29.700 -0.244 0.000 0.768 88 E HN 0.405 nan 8.360 nan 0.000 0.453 89 N N -0.009 118.631 118.700 -0.101 0.000 2.457 89 N HA -0.075 4.664 4.740 -0.000 0.000 0.180 89 N C -0.069 175.585 175.510 0.241 0.000 1.050 89 N CA 0.268 53.327 53.050 0.014 0.000 0.906 89 N CB -0.101 38.324 38.487 -0.104 0.000 0.968 89 N HN 0.113 nan 8.380 nan 0.000 0.445 90 Y N 0.817 121.269 120.300 0.253 0.000 2.544 90 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 90 Y C 1.567 177.527 175.900 0.100 0.000 1.136 90 Y CA 0.634 58.881 58.100 0.245 0.000 1.417 90 Y CB 0.043 38.612 38.460 0.182 0.000 1.229 90 Y HN 0.296 nan 8.280 nan 0.000 0.532 91 G N 4.170 112.509 108.800 -0.768 0.000 2.253 91 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.251 91 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.251 91 G C 0.933 175.700 174.900 -0.222 0.000 0.998 91 G CA 0.596 45.360 45.100 -0.560 0.000 0.621 91 G HN 0.545 nan 8.290 nan 0.000 0.524 92 Q N -0.184 119.549 119.800 -0.111 0.000 2.388 92 Q HA 0.134 4.473 4.340 -0.000 0.000 0.204 92 Q C 0.978 176.974 176.000 -0.007 0.000 0.946 92 Q CA 0.261 56.038 55.803 -0.042 0.000 0.880 92 Q CB -0.170 28.559 28.738 -0.015 0.000 0.997 92 Q HN 0.521 nan 8.270 nan 0.000 0.552 93 N N 2.183 120.912 118.700 0.048 0.000 2.422 93 N HA 0.070 4.810 4.740 -0.000 0.000 0.264 93 N C -2.097 173.455 175.510 0.070 0.000 1.063 93 N CA -1.507 51.595 53.050 0.086 0.000 0.959 93 N CB 1.955 40.545 38.487 0.172 0.000 1.087 93 N HN -0.196 nan 8.380 nan 0.000 0.483 94 P HA -0.090 nan 4.420 nan 0.000 0.215 94 P C 1.138 178.449 177.300 0.019 0.000 1.157 94 P CA 1.324 64.426 63.100 0.004 0.000 0.874 94 P CB 0.349 32.047 31.700 -0.004 0.000 0.790 95 S N -1.254 114.472 115.700 0.044 0.000 2.348 95 S HA -0.159 4.310 4.470 -0.000 0.000 0.221 95 S C 1.699 176.349 174.600 0.084 0.000 1.033 95 S CA 1.094 59.317 58.200 0.039 0.000 1.010 95 S CB -1.272 61.941 63.200 0.022 0.000 0.891 95 S HN 0.097 nan 8.310 nan 0.000 0.442 96 F N 2.668 122.630 119.950 0.021 0.000 2.134 96 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 96 F C 2.435 178.288 175.800 0.088 0.000 1.097 96 F CA 1.440 59.478 58.000 0.065 0.000 1.264 96 F CB -1.064 38.039 39.000 0.173 0.000 1.001 96 F HN 0.106 nan 8.300 nan 0.000 0.479 97 T N 0.558 115.132 114.554 0.034 0.000 2.720 97 T HA -0.206 4.143 4.350 -0.000 0.000 0.268 97 T C 2.238 176.917 174.700 -0.035 0.000 1.037 97 T CA 1.490 63.570 62.100 -0.034 0.000 1.144 97 T CB -0.853 67.914 68.868 -0.168 0.000 0.864 97 T HN 0.362 nan 8.240 nan 0.000 0.444 98 A N 1.044 123.830 122.820 -0.057 0.000 1.908 98 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 98 A C 2.279 179.806 177.584 -0.096 0.000 1.181 98 A CA 1.261 53.264 52.037 -0.057 0.000 0.627 98 A CB -0.771 18.201 19.000 -0.046 0.000 0.818 98 A HN 0.541 nan 8.150 nan 0.000 0.445 99 I N -0.572 119.900 120.570 -0.163 0.000 2.142 99 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 99 I C 2.334 178.290 176.117 -0.268 0.000 1.078 99 I CA 1.254 62.427 61.300 -0.212 0.000 1.343 99 I CB -0.357 37.492 38.000 -0.252 0.000 1.046 99 I HN 0.264 nan 8.210 nan 0.000 0.405 100 L N 0.296 121.264 121.223 -0.424 0.000 2.275 100 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 100 L C 1.665 178.406 176.870 -0.214 0.000 1.119 100 L CA 0.913 55.509 54.840 -0.406 0.000 0.790 100 L CB -0.495 41.168 42.059 -0.661 0.000 0.919 100 L HN 0.297 nan 8.230 nan 0.000 0.443 101 D N -1.203 119.147 120.400 -0.084 0.000 2.317 101 D HA -0.055 4.584 4.640 -0.000 0.000 0.211 101 D C 1.923 178.196 176.300 -0.045 0.000 0.966 101 D CA 0.755 54.741 54.000 -0.024 0.000 0.876 101 D CB 0.503 41.319 40.800 0.027 0.000 0.927 101 D HN 0.166 nan 8.370 nan 0.000 0.519 102 S N -0.984 114.677 115.700 -0.065 0.000 2.554 102 S HA 0.255 4.725 4.470 -0.000 0.000 0.227 102 S C 0.754 175.329 174.600 -0.041 0.000 1.050 102 S CA -0.074 58.099 58.200 -0.046 0.000 0.927 102 S CB 1.252 64.427 63.200 -0.041 0.000 0.859 102 S HN 0.089 nan 8.310 nan 0.000 0.494 103 M N 0.916 120.476 119.600 -0.066 0.000 2.618 103 M HA 0.501 4.981 4.480 -0.000 0.000 0.281 103 M C -1.916 174.346 176.300 -0.063 0.000 1.267 103 M CA -0.840 54.438 55.300 -0.036 0.000 0.845 103 M CB 1.607 34.199 32.600 -0.013 0.000 1.732 103 M HN -0.198 nan 8.290 nan 0.000 0.461 104 D N 1.399 121.799 120.400 -0.002 0.000 2.217 104 D HA 0.677 5.316 4.640 -0.000 0.000 0.248 104 D C -0.985 175.322 176.300 0.012 0.000 1.008 104 D CA -0.140 53.837 54.000 -0.038 0.000 0.914 104 D CB 1.959 42.762 40.800 0.004 0.000 1.182 104 D HN 0.418 nan 8.370 nan 0.000 0.451 105 I N 1.349 121.877 120.570 -0.070 0.000 2.436 105 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 105 I C -0.801 175.343 176.117 0.045 0.000 1.010 105 I CA -0.736 60.596 61.300 0.054 0.000 1.098 105 I CB 1.125 39.053 38.000 -0.121 0.000 1.266 105 I HN 0.056 nan 8.210 nan 0.000 0.434 106 F N 6.725 126.847 119.950 0.287 0.000 2.411 106 F HA 0.513 5.040 4.527 -0.000 0.000 0.352 106 F C -0.343 175.417 175.800 -0.067 0.000 1.123 106 F CA -0.693 57.440 58.000 0.222 0.000 1.044 106 F CB 1.625 40.883 39.000 0.430 0.000 1.135 106 F HN 0.218 nan 8.300 nan 0.000 0.461 107 L N 3.879 125.170 121.223 0.114 0.000 2.343 107 L HA 0.452 4.791 4.340 -0.000 0.000 0.278 107 L C -0.651 176.150 176.870 -0.114 0.000 0.996 107 L CA -0.292 54.538 54.840 -0.017 0.000 0.831 107 L CB 1.523 43.723 42.059 0.235 0.000 1.232 107 L HN 0.634 nan 8.230 nan 0.000 0.413 108 E N 4.778 124.797 120.200 -0.302 0.000 2.063 108 E HA 0.261 4.611 4.350 -0.000 0.000 0.265 108 E C 0.471 177.031 176.600 -0.067 0.000 0.919 108 E CA -0.203 56.106 56.400 -0.153 0.000 0.756 108 E CB 0.802 30.412 29.700 -0.150 0.000 1.120 108 E HN 0.801 nan 8.360 nan 0.000 0.414 109 I N 3.053 123.620 120.570 -0.005 0.000 2.286 109 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 109 I C 0.403 176.493 176.117 -0.046 0.000 1.104 109 I CA 0.621 61.910 61.300 -0.017 0.000 1.397 109 I CB 0.384 38.397 38.000 0.022 0.000 1.072 109 I HN 0.299 nan 8.210 nan 0.000 0.417 110 V N 1.118 121.038 119.914 0.010 0.000 2.289 110 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 110 V C 0.783 176.922 176.094 0.074 0.000 1.026 110 V CA -0.158 62.125 62.300 -0.029 0.000 0.807 110 V CB 0.749 32.563 31.823 -0.016 0.000 1.044 110 V HN 0.177 nan 8.190 nan 0.000 0.443 111 T N 1.425 116.024 114.554 0.075 0.000 3.023 111 T HA -0.054 4.295 4.350 -0.000 0.000 0.266 111 T C 0.958 175.748 174.700 0.150 0.000 1.093 111 T CA 1.168 63.350 62.100 0.137 0.000 1.129 111 T CB -0.146 68.820 68.868 0.164 0.000 0.899 111 T HN 0.658 nan 8.240 nan 0.000 0.491 112 N N 1.190 119.981 118.700 0.152 0.000 2.790 112 N HA 0.148 4.888 4.740 -0.000 0.000 0.256 112 N C -2.155 173.495 175.510 0.233 0.000 1.409 112 N CA -1.868 51.299 53.050 0.195 0.000 0.799 112 N CB 1.479 40.102 38.487 0.227 0.000 1.170 112 N HN -0.011 nan 8.380 nan 0.000 0.507 113 P HA -0.118 nan 4.420 nan 0.000 0.218 113 P C 0.373 177.822 177.300 0.248 0.000 1.149 113 P CA 1.181 64.419 63.100 0.230 0.000 0.817 113 P CB 0.310 32.122 31.700 0.187 0.000 0.785 114 N N 0.005 118.832 118.700 0.212 0.000 2.142 114 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 114 N C 2.218 177.864 175.510 0.226 0.000 1.023 114 N CA 1.009 54.168 53.050 0.182 0.000 0.852 114 N CB -0.575 38.003 38.487 0.151 0.000 0.998 114 N HN 0.170 nan 8.380 nan 0.000 0.424 115 G N 0.661 109.647 108.800 0.311 0.000 2.402 115 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 115 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 115 G C 1.236 176.443 174.900 0.511 0.000 1.162 115 G CA 0.160 45.532 45.100 0.453 0.000 0.777 115 G HN 0.218 nan 8.290 nan 0.000 0.539 116 F N 2.486 122.615 119.950 0.298 0.000 2.134 116 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 116 F C 2.784 178.773 175.800 0.315 0.000 1.097 116 F CA 1.088 59.266 58.000 0.296 0.000 1.264 116 F CB -0.386 38.726 39.000 0.187 0.000 1.001 116 F HN 0.225 nan 8.300 nan 0.000 0.479 117 A N -0.385 122.587 122.820 0.254 0.000 1.902 117 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 117 A C 2.167 179.842 177.584 0.151 0.000 1.181 117 A CA 1.612 53.717 52.037 0.114 0.000 0.623 117 A CB -1.599 17.469 19.000 0.113 0.000 0.818 117 A HN 0.457 nan 8.150 nan 0.000 0.443 118 F N 1.854 121.818 119.950 0.025 0.000 2.171 118 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 118 F C 2.731 178.540 175.800 0.015 0.000 1.090 118 F CA 2.157 60.128 58.000 -0.049 0.000 1.293 118 F CB -0.453 38.414 39.000 -0.222 0.000 1.013 118 F HN 0.365 nan 8.300 nan 0.000 0.486 119 T N -3.545 111.127 114.554 0.196 0.000 2.962 119 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 119 T C 1.905 176.618 174.700 0.022 0.000 1.088 119 T CA 1.533 63.706 62.100 0.122 0.000 1.127 119 T CB -0.629 68.434 68.868 0.325 0.000 0.883 119 T HN 0.400 nan 8.240 nan 0.000 0.493 120 H N 0.882 119.958 119.070 0.010 0.000 2.465 120 H HA 0.179 4.734 4.556 -0.001 0.000 0.289 120 H C 2.744 178.021 175.328 -0.085 0.000 1.022 120 H CA 1.512 57.550 56.048 -0.018 0.000 1.340 120 H CB 0.315 29.964 29.762 -0.188 0.000 1.437 120 H HN 0.640 nan 8.280 nan 0.000 0.539 121 S N -0.567 115.108 115.700 -0.042 0.000 2.468 121 S HA 0.058 4.528 4.470 -0.000 0.000 0.226 121 S C 1.514 175.962 174.600 -0.253 0.000 1.051 121 S CA 0.290 58.417 58.200 -0.121 0.000 0.943 121 S CB 0.632 63.773 63.200 -0.099 0.000 0.810 121 S HN 0.337 nan 8.310 nan 0.000 0.509 122 E N 0.025 119.922 120.200 -0.505 0.000 2.571 122 E HA 0.274 4.623 4.350 -0.000 0.000 0.204 122 E C -0.556 175.728 176.600 -0.526 0.000 0.851 122 E CA -0.104 55.941 56.400 -0.592 0.000 1.358 122 E CB 0.486 29.677 29.700 -0.849 0.000 1.327 122 E HN 0.313 nan 8.360 nan 0.000 0.665 123 N N 0.884 119.207 118.700 -0.628 0.000 2.576 123 N HA 0.111 4.851 4.740 -0.000 0.000 0.269 123 N C 0.149 175.614 175.510 -0.075 0.000 1.058 123 N CA -0.056 52.867 53.050 -0.211 0.000 0.860 123 N CB 1.304 39.832 38.487 0.068 0.000 1.249 123 N HN -0.117 nan 8.380 nan 0.000 0.525 124 R N 3.157 123.576 120.500 -0.135 0.000 2.159 124 R HA 0.071 4.411 4.340 -0.000 0.000 0.237 124 R C 0.679 176.855 176.300 -0.207 0.000 1.131 124 R CA 1.569 57.527 56.100 -0.236 0.000 0.982 124 R CB -0.238 29.867 30.300 -0.326 0.000 0.868 124 R HN 0.668 nan 8.270 nan 0.000 0.453 125 L N -0.143 121.036 121.223 -0.074 0.000 2.791 125 L HA 0.209 4.549 4.340 -0.000 0.000 0.239 125 L C 0.156 177.031 176.870 0.009 0.000 1.203 125 L CA -0.704 54.084 54.840 -0.086 0.000 1.002 125 L CB -0.123 41.898 42.059 -0.064 0.000 1.295 125 L HN 0.204 nan 8.230 nan 0.000 0.504 126 W N 2.195 123.492 121.300 -0.003 0.000 2.251 126 W HA 0.024 4.684 4.660 -0.000 0.000 0.327 126 W C 1.021 177.564 176.519 0.039 0.000 1.361 126 W CA 0.210 57.611 57.345 0.093 0.000 1.234 126 W CB 0.842 30.496 29.460 0.323 0.000 1.212 126 W HN 0.248 nan 8.180 nan 0.000 0.557 127 R N 3.731 123.901 120.500 -0.550 0.000 2.191 127 R HA 0.069 4.408 4.340 -0.000 0.000 0.196 127 R C 0.562 176.726 176.300 -0.227 0.000 0.991 127 R CA 0.379 56.262 56.100 -0.360 0.000 1.075 127 R CB 0.168 30.186 30.300 -0.469 0.000 1.040 127 R HN 0.322 nan 8.270 nan 0.000 0.526 128 K N 0.775 120.832 120.400 -0.573 0.000 2.318 128 K HA 0.109 4.429 4.320 -0.000 0.000 0.243 128 K C 0.456 177.230 176.600 0.290 0.000 1.047 128 K CA 0.134 56.342 56.287 -0.131 0.000 0.937 128 K CB 0.573 32.935 32.500 -0.230 0.000 1.225 128 K HN 0.133 nan 8.250 nan 0.000 0.506 129 T N -1.329 113.382 114.554 0.261 0.000 2.801 129 T HA 0.188 4.538 4.350 -0.000 0.000 0.324 129 T C 0.764 175.634 174.700 0.283 0.000 1.088 129 T CA -0.304 61.947 62.100 0.251 0.000 0.975 129 T CB 0.480 69.413 68.868 0.110 0.000 1.316 129 T HN 0.396 nan 8.240 nan 0.000 0.533 130 R N -0.416 120.128 120.500 0.074 0.000 2.629 130 R HA 0.413 4.753 4.340 -0.000 0.000 0.386 130 R C -0.038 176.076 176.300 -0.311 0.000 1.071 130 R CA -0.190 55.857 56.100 -0.090 0.000 1.104 130 R CB 0.011 30.253 30.300 -0.097 0.000 1.370 130 R HN 0.617 nan 8.270 nan 0.000 0.574 131 S N -0.456 114.941 115.700 -0.506 0.000 2.576 131 S HA 0.282 4.751 4.470 -0.000 0.000 0.276 131 S C -0.133 174.102 174.600 -0.609 0.000 1.339 131 S CA -0.381 57.116 58.200 -1.173 0.000 1.039 131 S CB 1.545 64.263 63.200 -0.803 0.000 0.902 131 S HN -0.057 nan 8.310 nan 0.000 0.516 132 V N 2.525 122.097 119.914 -0.570 0.000 2.667 132 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 132 V C 0.013 176.073 176.094 -0.056 0.000 1.048 132 V CA -0.552 61.654 62.300 -0.157 0.000 0.928 132 V CB 2.195 34.011 31.823 -0.011 0.000 1.004 132 V HN 0.937 nan 8.190 nan 0.000 0.444 133 T N 0.952 115.495 114.554 -0.019 0.000 2.952 133 T HA 0.199 4.548 4.350 -0.000 0.000 0.305 133 T C 0.856 175.564 174.700 0.013 0.000 1.064 133 T CA 0.082 62.192 62.100 0.016 0.000 1.008 133 T CB 1.775 70.659 68.868 0.027 0.000 1.078 133 T HN 0.862 nan 8.240 nan 0.000 0.459 134 S N 1.479 117.195 115.700 0.027 0.000 2.419 134 S HA -0.154 4.315 4.470 -0.000 0.000 0.235 134 S C 2.180 176.786 174.600 0.009 0.000 1.019 134 S CA 1.370 59.582 58.200 0.020 0.000 0.982 134 S CB -0.610 62.607 63.200 0.027 0.000 0.789 134 S HN 0.827 nan 8.310 nan 0.000 0.490 135 S N 0.319 116.026 115.700 0.012 0.000 2.537 135 S HA 0.139 4.609 4.470 -0.000 0.000 0.240 135 S C 0.630 175.214 174.600 -0.027 0.000 0.981 135 S CA 0.442 58.643 58.200 0.003 0.000 0.948 135 S CB -0.504 62.708 63.200 0.019 0.000 0.759 135 S HN 0.649 nan 8.310 nan 0.000 0.531 136 S N -1.415 114.263 115.700 -0.036 0.000 2.587 136 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 136 S C -0.655 173.920 174.600 -0.042 0.000 1.154 136 S CA -0.778 57.387 58.200 -0.057 0.000 0.824 136 S CB 0.508 63.639 63.200 -0.115 0.000 1.118 136 S HN 0.074 nan 8.310 nan 0.000 0.462 137 L N 1.541 122.740 121.223 -0.039 0.000 2.607 137 L HA 0.448 4.787 4.340 -0.000 0.000 0.228 137 L C 0.573 177.430 176.870 -0.021 0.000 1.123 137 L CA 0.389 55.215 54.840 -0.024 0.000 0.890 137 L CB -0.389 41.661 42.059 -0.015 0.000 1.103 137 L HN 0.582 nan 8.230 nan 0.000 0.468 138 c N -0.558 118.019 118.600 -0.038 0.000 2.459 138 c HA 0.575 5.145 4.570 -0.000 0.000 0.374 138 c C 0.615 174.703 174.090 -0.003 0.000 1.241 138 c CA -0.825 55.495 56.329 -0.015 0.000 2.352 138 c CB 1.411 43.886 42.510 -0.059 0.000 2.490 138 c HN 0.019 nan 8.230 nan 0.000 0.583 139 V N 2.202 122.164 119.914 0.080 0.000 2.769 139 V HA 0.904 5.024 4.120 -0.000 0.000 0.312 139 V C 0.494 176.727 176.094 0.231 0.000 1.058 139 V CA 0.558 62.905 62.300 0.079 0.000 0.952 139 V CB 1.120 32.919 31.823 -0.039 0.000 1.019 139 V HN 1.441 nan 8.190 nan 0.000 0.445 140 G N 2.279 111.160 108.800 0.134 0.000 2.733 140 G HA2 0.069 4.029 3.960 -0.000 0.000 0.686 140 G HA3 0.069 4.029 3.960 -0.000 0.000 0.686 140 G C -1.181 173.822 174.900 0.171 0.000 1.373 140 G CA -0.322 44.889 45.100 0.185 0.000 0.838 140 G HN 1.016 nan 8.290 nan 0.000 0.588 141 V N 1.207 121.190 119.914 0.116 0.000 2.876 141 V HA 0.546 4.665 4.120 -0.000 0.000 0.312 141 V C -0.253 175.880 176.094 0.063 0.000 1.085 141 V CA -0.605 61.744 62.300 0.081 0.000 0.945 141 V CB 2.005 33.801 31.823 -0.044 0.000 1.017 141 V HN 0.958 nan 8.190 nan 0.000 0.428 142 D N 2.768 123.204 120.400 0.060 0.000 2.359 142 D HA 0.265 4.905 4.640 -0.000 0.000 0.250 142 D C 1.031 177.452 176.300 0.202 0.000 1.264 142 D CA 0.366 54.450 54.000 0.141 0.000 0.911 142 D CB 1.723 42.600 40.800 0.128 0.000 1.056 142 D HN 0.673 nan 8.370 nan 0.000 0.499 143 A N 4.465 127.424 122.820 0.231 0.000 2.076 143 A HA -0.224 4.095 4.320 -0.000 0.000 0.220 143 A C 1.735 179.552 177.584 0.390 0.000 1.160 143 A CA 0.961 53.124 52.037 0.210 0.000 0.653 143 A CB -0.211 18.901 19.000 0.187 0.000 0.801 143 A HN 0.535 nan 8.150 nan 0.000 0.455 144 N N -0.682 118.266 118.700 0.415 0.000 2.327 144 N HA 0.086 4.826 4.740 -0.000 0.000 0.231 144 N C 0.725 176.484 175.510 0.414 0.000 1.130 144 N CA 0.062 53.383 53.050 0.452 0.000 0.845 144 N CB 0.053 38.724 38.487 0.306 0.000 1.073 144 N HN 0.217 nan 8.380 nan 0.000 0.496 145 R N -1.007 119.726 120.500 0.388 0.000 2.538 145 R HA 0.213 4.553 4.340 -0.000 0.000 0.372 145 R C 0.407 176.909 176.300 0.338 0.000 0.950 145 R CA -0.102 56.178 56.100 0.300 0.000 1.168 145 R CB -0.342 30.078 30.300 0.201 0.000 1.542 145 R HN 0.261 nan 8.270 nan 0.000 0.536 146 N N -0.241 118.667 118.700 0.347 0.000 2.280 146 N HA 0.014 4.753 4.740 -0.000 0.000 0.192 146 N C -0.538 174.993 175.510 0.035 0.000 1.109 146 N CA -0.090 53.075 53.050 0.192 0.000 0.855 146 N CB 0.450 38.898 38.487 -0.064 0.000 0.974 146 N HN -0.028 nan 8.380 nan 0.000 0.482 147 W N 1.109 122.440 121.300 0.053 0.000 2.215 147 W HA 0.188 4.848 4.660 -0.000 0.000 0.342 147 W C 0.619 177.135 176.519 -0.004 0.000 1.237 147 W CA -0.513 56.783 57.345 -0.081 0.000 1.283 147 W CB 0.244 29.663 29.460 -0.069 0.000 1.131 147 W HN -0.063 nan 8.180 nan 0.000 0.606 148 D N 1.675 122.163 120.400 0.147 0.000 2.688 148 D HA 0.371 5.011 4.640 -0.000 0.000 0.228 148 D C -0.877 175.573 176.300 0.250 0.000 1.116 148 D CA 0.193 54.288 54.000 0.158 0.000 1.023 148 D CB -0.603 40.272 40.800 0.124 0.000 1.100 148 D HN 0.357 nan 8.370 nan 0.000 0.487 149 A N 0.965 123.856 122.820 0.118 0.000 2.684 149 A HA 0.574 4.894 4.320 -0.000 0.000 0.289 149 A C 0.917 178.142 177.584 -0.598 0.000 1.139 149 A CA -0.286 51.627 52.037 -0.207 0.000 0.793 149 A CB 0.560 19.580 19.000 0.033 0.000 1.334 149 A HN 0.431 nan 8.150 nan 0.000 0.408 150 G N 1.008 109.348 108.800 -0.767 0.000 2.225 150 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.267 150 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.267 150 G C 0.155 174.958 174.900 -0.161 0.000 1.024 150 G CA 0.460 45.235 45.100 -0.541 0.000 0.784 150 G HN 1.782 nan 8.290 nan 0.000 0.507 151 F N 0.772 120.603 119.950 -0.197 0.000 2.623 151 F HA 0.350 4.876 4.527 -0.000 0.000 0.383 151 F C 1.601 177.272 175.800 -0.215 0.000 1.077 151 F CA 1.598 59.501 58.000 -0.162 0.000 1.268 151 F CB 0.414 39.335 39.000 -0.131 0.000 1.053 151 F HN 1.143 nan 8.300 nan 0.000 0.571 152 G N 3.741 111.773 108.800 -1.280 0.000 2.184 152 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 152 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 152 G C 0.582 175.239 174.900 -0.405 0.000 0.975 152 G CA 0.439 44.876 45.100 -1.104 0.000 0.642 152 G HN 0.722 nan 8.290 nan 0.000 0.536 153 K N 0.507 120.767 120.400 -0.234 0.000 2.155 153 K HA 0.682 5.002 4.320 -0.000 0.000 0.237 153 K C 1.162 177.741 176.600 -0.035 0.000 1.040 153 K CA -0.271 55.969 56.287 -0.078 0.000 0.912 153 K CB 0.402 32.901 32.500 -0.001 0.000 1.137 153 K HN 0.606 nan 8.250 nan 0.000 0.498 154 A N 0.028 122.850 122.820 0.004 0.000 2.561 154 A HA 0.325 4.645 4.320 -0.000 0.000 0.234 154 A C 1.041 178.645 177.584 0.032 0.000 1.055 154 A CA 1.065 53.111 52.037 0.015 0.000 0.756 154 A CB -0.847 18.164 19.000 0.020 0.000 0.986 154 A HN 0.875 nan 8.150 nan 0.000 0.505 155 G N -0.368 108.443 108.800 0.019 0.000 2.192 155 G HA2 0.367 4.326 3.960 -0.000 0.000 0.193 155 G HA3 0.367 4.326 3.960 -0.000 0.000 0.193 155 G C 0.153 175.068 174.900 0.025 0.000 0.999 155 G CA 0.415 45.532 45.100 0.029 0.000 0.659 155 G HN 2.429 nan 8.290 nan 0.000 0.503 156 A N -0.783 122.054 122.820 0.028 0.000 2.572 156 A HA 0.914 5.234 4.320 -0.000 0.000 0.295 156 A C -0.210 177.410 177.584 0.061 0.000 1.072 156 A CA 0.534 52.606 52.037 0.060 0.000 0.691 156 A CB 1.488 20.557 19.000 0.114 0.000 1.291 156 A HN 1.611 nan 8.150 nan 0.000 0.404 157 S N -0.151 115.551 115.700 0.003 0.000 2.541 157 S HA 0.490 4.960 4.470 -0.000 0.000 0.283 157 S C 1.078 175.581 174.600 -0.161 0.000 1.196 157 S CA 0.217 58.396 58.200 -0.036 0.000 1.062 157 S CB 0.937 64.115 63.200 -0.036 0.000 1.009 157 S HN 1.617 nan 8.310 nan 0.000 0.502 158 S N 2.446 118.095 115.700 -0.085 0.000 2.575 158 S HA 0.160 4.630 4.470 -0.000 0.000 0.215 158 S C 0.601 175.193 174.600 -0.013 0.000 0.966 158 S CA -0.250 57.898 58.200 -0.087 0.000 0.911 158 S CB -0.075 63.176 63.200 0.085 0.000 0.780 158 S HN 0.573 nan 8.310 nan 0.000 0.514 159 S N 2.388 118.036 115.700 -0.087 0.000 2.438 159 S HA 0.444 4.914 4.470 -0.000 0.000 0.293 159 S C -1.951 172.300 174.600 -0.582 0.000 1.141 159 S CA -1.632 56.423 58.200 -0.242 0.000 1.080 159 S CB 1.081 64.189 63.200 -0.154 0.000 0.978 159 S HN -0.007 nan 8.310 nan 0.000 0.479 160 P HA -0.060 nan 4.420 nan 0.000 0.218 160 P C 0.842 177.805 177.300 -0.562 0.000 1.146 160 P CA 1.052 63.356 63.100 -1.327 0.000 0.813 160 P CB 0.006 31.244 31.700 -0.770 0.000 0.778 161 c N -2.073 116.328 118.600 -0.331 0.000 2.562 161 c HA 0.154 4.724 4.570 -0.000 0.000 0.266 161 c C 1.559 175.567 174.090 -0.137 0.000 1.382 161 c CA -0.099 56.128 56.329 -0.170 0.000 1.742 161 c CB -1.566 40.874 42.510 -0.117 0.000 1.812 161 c HN 0.221 nan 8.230 nan 0.000 0.559 162 S N 0.605 116.217 115.700 -0.146 0.000 2.580 162 S HA 0.068 4.538 4.470 -0.000 0.000 0.274 162 S C 0.975 175.514 174.600 -0.101 0.000 1.329 162 S CA -0.207 57.934 58.200 -0.099 0.000 1.036 162 S CB 0.584 63.743 63.200 -0.069 0.000 0.919 162 S HN 0.581 nan 8.310 nan 0.000 0.515 163 E N 1.682 121.802 120.200 -0.133 0.000 2.347 163 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 163 E C 0.829 177.345 176.600 -0.139 0.000 1.008 163 E CA 0.742 57.025 56.400 -0.196 0.000 0.852 163 E CB 0.157 29.737 29.700 -0.200 0.000 0.783 163 E HN 0.651 nan 8.360 nan 0.000 0.505 164 T N -0.348 114.163 114.554 -0.072 0.000 3.266 164 T HA 0.018 4.368 4.350 -0.000 0.000 0.278 164 T C -0.650 174.061 174.700 0.019 0.000 1.010 164 T CA -0.554 61.531 62.100 -0.027 0.000 0.909 164 T CB -0.312 68.530 68.868 -0.043 0.000 1.122 164 T HN 0.129 nan 8.240 nan 0.000 0.536 165 Y N 3.418 123.638 120.300 -0.134 0.000 2.632 165 Y HA 0.127 4.677 4.550 -0.000 0.000 0.329 165 Y C 1.223 177.050 175.900 -0.122 0.000 1.174 165 Y CA -0.362 57.616 58.100 -0.203 0.000 1.469 165 Y CB 0.424 38.776 38.460 -0.180 0.000 1.242 165 Y HN 0.467 nan 8.280 nan 0.000 0.540 166 H N 3.551 122.376 119.070 -0.410 0.000 2.547 166 H HA 0.432 4.988 4.556 -0.000 0.000 0.266 166 H C 0.978 176.031 175.328 -0.459 0.000 0.988 166 H CA -0.320 55.509 56.048 -0.364 0.000 1.147 166 H CB -0.428 29.101 29.762 -0.389 0.000 1.365 166 H HN 0.913 nan 8.280 nan 0.000 0.589 167 G N 0.531 108.601 108.800 -1.217 0.000 2.756 167 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.678 167 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.678 167 G C 0.426 175.248 174.900 -0.130 0.000 1.349 167 G CA -0.208 44.437 45.100 -0.758 0.000 0.847 167 G HN 0.308 nan 8.290 nan 0.000 0.548 168 K N -0.559 119.801 120.400 -0.068 0.000 2.148 168 K HA 0.052 4.371 4.320 -0.000 0.000 0.204 168 K C 0.783 177.529 176.600 0.242 0.000 1.050 168 K CA 2.237 58.595 56.287 0.118 0.000 0.942 168 K CB -0.089 32.452 32.500 0.067 0.000 0.724 168 K HN 0.829 nan 8.250 nan 0.000 0.446 169 Y N -3.758 116.571 120.300 0.049 0.000 2.662 169 Y HA 0.493 5.043 4.550 -0.000 0.000 0.334 169 Y C -1.289 174.077 175.900 -0.890 0.000 1.185 169 Y CA -2.054 55.835 58.100 -0.351 0.000 1.074 169 Y CB 0.476 38.806 38.460 -0.216 0.000 1.330 169 Y HN -0.145 nan 8.280 nan 0.000 0.458 170 A N 1.940 123.930 122.820 -1.384 0.000 2.546 170 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 170 A C 0.522 177.863 177.584 -0.406 0.000 1.063 170 A CA 0.694 52.109 52.037 -1.037 0.000 0.757 170 A CB -1.156 17.371 19.000 -0.788 0.000 0.991 170 A HN 1.102 nan 8.150 nan 0.000 0.503 171 N N 0.353 118.794 118.700 -0.432 0.000 2.782 171 N HA -0.260 4.480 4.740 -0.000 0.000 0.251 171 N C 1.086 176.438 175.510 -0.264 0.000 1.101 171 N CA 0.679 53.499 53.050 -0.383 0.000 0.764 171 N CB -1.365 36.940 38.487 -0.303 0.000 1.122 171 N HN 0.984 nan 8.380 nan 0.000 0.561 172 S N -0.618 114.838 115.700 -0.406 0.000 2.423 172 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 172 S C 0.626 175.055 174.600 -0.284 0.000 1.014 172 S CA 0.679 58.550 58.200 -0.549 0.000 0.965 172 S CB 0.248 62.824 63.200 -1.041 0.000 0.785 172 S HN 0.202 nan 8.310 nan 0.000 0.495 173 E N 1.443 121.486 120.200 -0.262 0.000 2.229 173 E HA 0.224 4.573 4.350 -0.000 0.000 0.283 173 E C 0.899 177.414 176.600 -0.141 0.000 1.030 173 E CA -0.190 56.111 56.400 -0.165 0.000 0.836 173 E CB 1.679 31.287 29.700 -0.153 0.000 1.068 173 E HN 0.093 nan 8.360 nan 0.000 0.401 174 V N 3.652 123.538 119.914 -0.047 0.000 2.594 174 V HA -0.273 3.846 4.120 -0.000 0.000 0.253 174 V C 1.343 177.408 176.094 -0.049 0.000 1.069 174 V CA 1.976 64.256 62.300 -0.033 0.000 1.082 174 V CB -0.031 31.809 31.823 0.029 0.000 0.680 174 V HN 0.537 nan 8.190 nan 0.000 0.469 175 E N -0.289 119.893 120.200 -0.029 0.000 2.153 175 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 175 E C 2.025 178.574 176.600 -0.085 0.000 0.988 175 E CA 1.496 57.893 56.400 -0.005 0.000 0.811 175 E CB -0.225 29.506 29.700 0.051 0.000 0.746 175 E HN 0.560 nan 8.360 nan 0.000 0.466 176 V N 0.441 120.206 119.914 -0.248 0.000 2.379 176 V HA -0.130 3.989 4.120 -0.000 0.000 0.243 176 V C 2.181 177.913 176.094 -0.602 0.000 1.035 176 V CA 1.349 63.289 62.300 -0.599 0.000 1.035 176 V CB -0.287 30.989 31.823 -0.911 0.000 0.673 176 V HN 0.130 nan 8.190 nan 0.000 0.457 177 K N 0.214 120.371 120.400 -0.406 0.000 2.147 177 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 177 K C 2.338 178.831 176.600 -0.178 0.000 1.049 177 K CA 1.572 57.678 56.287 -0.301 0.000 0.936 177 K CB -0.149 32.242 32.500 -0.182 0.000 0.722 177 K HN 0.404 nan 8.250 nan 0.000 0.446 178 S N 0.907 116.541 115.700 -0.110 0.000 2.383 178 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 178 S C 1.789 176.401 174.600 0.020 0.000 1.030 178 S CA 1.215 59.409 58.200 -0.009 0.000 1.002 178 S CB -0.165 63.048 63.200 0.020 0.000 0.829 178 S HN 0.280 nan 8.310 nan 0.000 0.467 179 I N 0.660 121.198 120.570 -0.053 0.000 2.277 179 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 179 I C 2.179 178.240 176.117 -0.093 0.000 1.094 179 I CA 0.668 61.923 61.300 -0.073 0.000 1.393 179 I CB -0.544 37.464 38.000 0.013 0.000 1.078 179 I HN 0.122 nan 8.210 nan 0.000 0.417 180 V N 1.289 121.064 119.914 -0.232 0.000 2.252 180 V HA -0.335 3.784 4.120 -0.000 0.000 0.249 180 V C 2.126 178.242 176.094 0.036 0.000 1.056 180 V CA 2.210 64.369 62.300 -0.234 0.000 1.022 180 V CB -0.695 30.846 31.823 -0.470 0.000 0.641 180 V HN 0.419 nan 8.190 nan 0.000 0.445 181 D N -0.844 119.567 120.400 0.018 0.000 2.117 181 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 181 D C 1.888 178.262 176.300 0.124 0.000 0.987 181 D CA 1.296 55.340 54.000 0.074 0.000 0.829 181 D CB -0.359 40.477 40.800 0.060 0.000 0.961 181 D HN 0.471 nan 8.370 nan 0.000 0.460 182 F N 1.249 121.212 119.950 0.022 0.000 2.134 182 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 182 F C 2.201 178.059 175.800 0.096 0.000 1.097 182 F CA 0.985 59.020 58.000 0.059 0.000 1.264 182 F CB -0.048 38.980 39.000 0.047 0.000 1.001 182 F HN -0.223 nan 8.300 nan 0.000 0.479 183 V N 0.416 120.427 119.914 0.163 0.000 2.379 183 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 183 V C 2.335 178.560 176.094 0.218 0.000 1.044 183 V CA 1.882 64.253 62.300 0.117 0.000 1.036 183 V CB -0.566 31.255 31.823 -0.004 0.000 0.664 183 V HN 0.243 nan 8.190 nan 0.000 0.453 184 K N 0.076 120.592 120.400 0.194 0.000 2.057 184 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 184 K C 2.060 178.714 176.600 0.091 0.000 1.050 184 K CA 1.434 57.812 56.287 0.152 0.000 0.935 184 K CB -0.259 32.333 32.500 0.154 0.000 0.715 184 K HN 0.419 nan 8.250 nan 0.000 0.439 185 N N 0.525 119.249 118.700 0.041 0.000 2.120 185 N HA -0.175 4.564 4.740 -0.000 0.000 0.188 185 N C 1.737 177.226 175.510 -0.035 0.000 1.024 185 N CA 1.287 54.324 53.050 -0.022 0.000 0.852 185 N CB -0.534 37.905 38.487 -0.080 0.000 1.003 185 N HN 0.353 nan 8.380 nan 0.000 0.424 186 H N -0.340 118.648 119.070 -0.137 0.000 2.290 186 H HA -0.038 4.517 4.556 -0.000 0.000 0.298 186 H C 1.346 176.655 175.328 -0.031 0.000 1.087 186 H CA 2.490 58.463 56.048 -0.124 0.000 1.291 186 H CB -0.452 29.253 29.762 -0.094 0.000 1.369 186 H HN 0.329 nan 8.280 nan 0.000 0.492 187 G N -0.217 108.735 108.800 0.253 0.000 2.189 187 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 187 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 187 G C 0.651 175.667 174.900 0.193 0.000 0.975 187 G CA 0.779 45.978 45.100 0.165 0.000 0.644 187 G HN 0.615 nan 8.290 nan 0.000 0.537 188 N N -0.479 118.448 118.700 0.378 0.000 2.553 188 N HA 0.416 5.156 4.740 -0.000 0.000 0.298 188 N C -0.530 175.090 175.510 0.183 0.000 1.596 188 N CA -0.600 52.593 53.050 0.238 0.000 0.910 188 N CB -0.025 38.514 38.487 0.087 0.000 1.336 188 N HN 0.142 nan 8.380 nan 0.000 0.497 189 F N 0.692 120.781 119.950 0.233 0.000 2.410 189 F HA 0.350 4.877 4.527 -0.000 0.000 0.348 189 F C 1.588 177.509 175.800 0.202 0.000 1.106 189 F CA -0.312 57.797 58.000 0.183 0.000 1.163 189 F CB 1.448 40.557 39.000 0.181 0.000 1.129 189 F HN -0.105 nan 8.300 nan 0.000 0.516 190 K N 2.109 122.749 120.400 0.400 0.000 2.365 190 K HA 0.409 4.729 4.320 -0.000 0.000 0.195 190 K C 0.041 176.935 176.600 0.490 0.000 1.079 190 K CA 0.288 56.797 56.287 0.370 0.000 0.979 190 K CB 0.569 33.248 32.500 0.299 0.000 0.929 190 K HN 0.506 nan 8.250 nan 0.000 0.523 191 A N 0.741 123.882 122.820 0.535 0.000 2.475 191 A HA 0.728 5.048 4.320 -0.000 0.000 0.301 191 A C -1.764 176.208 177.584 0.647 0.000 1.059 191 A CA -0.566 51.817 52.037 0.578 0.000 0.710 191 A CB 1.228 20.522 19.000 0.490 0.000 1.288 191 A HN 0.102 nan 8.150 nan 0.000 0.408 192 F N 2.122 122.338 119.950 0.442 0.000 2.671 192 F HA 0.636 5.162 4.527 -0.000 0.000 0.332 192 F C -1.943 174.135 175.800 0.465 0.000 1.189 192 F CA -0.695 57.573 58.000 0.445 0.000 0.988 192 F CB 1.370 40.528 39.000 0.263 0.000 1.258 192 F HN 0.347 nan 8.300 nan 0.000 0.471 193 L N 4.608 126.041 121.223 0.351 0.000 2.325 193 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 193 L C -0.212 176.822 176.870 0.273 0.000 1.004 193 L CA -0.481 54.610 54.840 0.419 0.000 0.823 193 L CB 1.774 44.100 42.059 0.446 0.000 1.236 193 L HN 0.527 nan 8.230 nan 0.000 0.415 194 S N 4.230 120.168 115.700 0.396 0.000 2.498 194 S HA 0.731 5.201 4.470 -0.000 0.000 0.317 194 S C -0.473 174.366 174.600 0.398 0.000 1.090 194 S CA -0.472 57.926 58.200 0.330 0.000 1.089 194 S CB 0.313 63.758 63.200 0.408 0.000 0.997 194 S HN 0.421 nan 8.310 nan 0.000 0.470 195 I N 6.027 126.738 120.570 0.236 0.000 2.359 195 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 195 I C 0.528 176.708 176.117 0.104 0.000 0.987 195 I CA -0.553 60.910 61.300 0.272 0.000 1.225 195 I CB 1.037 39.137 38.000 0.167 0.000 1.366 195 I HN 0.639 nan 8.210 nan 0.000 0.466 196 H N 3.024 122.262 119.070 0.279 0.000 3.043 196 H HA 0.696 5.251 4.556 -0.000 0.000 0.302 196 H C -0.771 174.737 175.328 0.301 0.000 1.506 196 H CA -0.830 55.389 56.048 0.285 0.000 1.282 196 H CB 2.279 32.214 29.762 0.289 0.000 1.914 196 H HN 0.582 nan 8.280 nan 0.000 0.625 197 S N -0.098 115.898 115.700 0.495 0.000 2.547 197 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 197 S C -1.653 173.205 174.600 0.430 0.000 1.150 197 S CA -0.884 57.570 58.200 0.423 0.000 0.850 197 S CB 1.678 65.143 63.200 0.442 0.000 1.118 197 S HN 0.639 nan 8.310 nan 0.000 0.461 198 Y N -0.772 119.621 120.300 0.155 0.000 2.633 198 Y HA 0.931 5.481 4.550 -0.000 0.000 0.339 198 Y C 0.654 176.542 175.900 -0.020 0.000 1.045 198 Y CA -0.752 57.368 58.100 0.033 0.000 1.098 198 Y CB 1.474 39.872 38.460 -0.104 0.000 1.296 198 Y HN 0.781 nan 8.280 nan 0.000 0.494 199 S N -1.324 114.387 115.700 0.018 0.000 4.424 199 S HA -0.119 4.351 4.470 -0.000 0.000 0.062 199 S C -0.588 173.903 174.600 -0.181 0.000 0.840 199 S CA 0.070 58.213 58.200 -0.095 0.000 1.089 199 S CB -0.859 62.218 63.200 -0.204 0.000 0.540 199 S HN 0.804 nan 8.310 nan 0.000 0.778 200 Q N 0.550 120.162 119.800 -0.314 0.000 2.455 200 Q HA -0.166 4.174 4.340 -0.000 0.000 0.343 200 Q C -1.039 174.436 176.000 -0.875 0.000 1.458 200 Q CA 0.952 56.156 55.803 -0.999 0.000 0.923 200 Q CB -1.337 26.957 28.738 -0.739 0.000 1.149 200 Q HN 0.630 nan 8.270 nan 0.000 0.357 201 L N 0.436 121.413 121.223 -0.409 0.000 2.393 201 L HA 0.734 5.074 4.340 -0.000 0.000 0.260 201 L C -0.556 176.445 176.870 0.218 0.000 1.002 201 L CA -0.943 53.888 54.840 -0.015 0.000 0.818 201 L CB 1.933 43.953 42.059 -0.066 0.000 1.369 201 L HN 0.224 nan 8.230 nan 0.000 0.412 202 L N 3.451 124.779 121.223 0.174 0.000 2.372 202 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 202 L C -1.420 175.491 176.870 0.067 0.000 0.989 202 L CA -0.566 54.260 54.840 -0.024 0.000 0.841 202 L CB 1.397 43.363 42.059 -0.155 0.000 1.225 202 L HN 0.391 nan 8.230 nan 0.000 0.414 203 L N 4.670 125.930 121.223 0.060 0.000 2.330 203 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 203 L C -0.496 176.462 176.870 0.146 0.000 1.013 203 L CA -0.622 54.219 54.840 0.002 0.000 0.816 203 L CB 1.486 43.500 42.059 -0.075 0.000 1.287 203 L HN 0.491 nan 8.230 nan 0.000 0.435 204 Y N -0.641 119.670 120.300 0.019 0.000 2.634 204 Y HA 0.786 5.336 4.550 -0.000 0.000 0.340 204 Y C -2.795 172.958 175.900 -0.244 0.000 1.058 204 Y CA -3.396 54.599 58.100 -0.175 0.000 1.081 204 Y CB 0.154 38.455 38.460 -0.266 0.000 1.295 204 Y HN 0.345 nan 8.280 nan 0.000 0.487 205 P HA 0.068 nan 4.420 nan 0.000 0.268 205 P C -1.372 175.711 177.300 -0.362 0.000 1.208 205 P CA 0.568 63.429 63.100 -0.399 0.000 0.777 205 P CB 0.275 31.422 31.700 -0.923 0.000 0.875 206 Y N -0.708 119.483 120.300 -0.181 0.000 2.602 206 Y HA 0.565 5.114 4.550 -0.000 0.000 0.330 206 Y C 1.683 177.501 175.900 -0.138 0.000 1.114 206 Y CA -0.114 57.882 58.100 -0.174 0.000 1.182 206 Y CB 1.079 39.340 38.460 -0.331 0.000 1.305 206 Y HN 0.405 nan 8.280 nan 0.000 0.502 207 G N -0.826 108.076 108.800 0.169 0.000 2.743 207 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.206 207 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.206 207 G C 0.862 175.845 174.900 0.137 0.000 1.115 207 G CA 0.245 45.416 45.100 0.117 0.000 0.782 207 G HN 0.739 nan 8.290 nan 0.000 0.524 208 Y N 0.323 120.663 120.300 0.067 0.000 2.500 208 Y HA 0.477 5.026 4.550 -0.000 0.000 0.270 208 Y C 0.641 176.518 175.900 -0.038 0.000 1.134 208 Y CA 0.266 58.372 58.100 0.009 0.000 1.293 208 Y CB -0.048 38.409 38.460 -0.005 0.000 1.063 208 Y HN 0.010 nan 8.280 nan 0.000 0.534 209 T N -0.081 114.136 114.554 -0.560 0.000 2.903 209 T HA 0.283 4.633 4.350 -0.000 0.000 0.299 209 T C 0.766 175.331 174.700 -0.225 0.000 1.093 209 T CA -0.025 61.813 62.100 -0.436 0.000 1.002 209 T CB 1.518 69.941 68.868 -0.743 0.000 1.127 209 T HN 0.272 nan 8.240 nan 0.000 0.488 210 T N 0.624 115.104 114.554 -0.124 0.000 3.118 210 T HA 0.092 4.441 4.350 -0.000 0.000 0.260 210 T C 0.858 175.536 174.700 -0.037 0.000 1.139 210 T CA 0.208 62.271 62.100 -0.061 0.000 1.085 210 T CB -0.173 68.672 68.868 -0.038 0.000 0.934 210 T HN 0.547 nan 8.240 nan 0.000 0.518 211 Q N 2.513 122.279 119.800 -0.057 0.000 2.263 211 Q HA 0.203 4.543 4.340 -0.000 0.000 0.289 211 Q C -0.634 175.422 176.000 0.094 0.000 1.061 211 Q CA 0.126 55.934 55.803 0.007 0.000 0.927 211 Q CB 0.274 28.997 28.738 -0.026 0.000 1.154 211 Q HN 0.304 nan 8.270 nan 0.000 0.378 212 S N 4.993 120.731 115.700 0.062 0.000 2.523 212 S HA 0.349 4.819 4.470 -0.000 0.000 0.275 212 S C 0.213 174.837 174.600 0.040 0.000 1.281 212 S CA -0.659 57.567 58.200 0.044 0.000 1.050 212 S CB -0.052 63.164 63.200 0.027 0.000 0.937 212 S HN 0.674 nan 8.310 nan 0.000 0.492 213 I N 1.226 121.749 120.570 -0.078 0.000 2.892 213 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 213 I C -1.977 174.122 176.117 -0.030 0.000 1.205 213 I CA -1.647 59.563 61.300 -0.149 0.000 1.409 213 I CB -0.060 37.558 38.000 -0.637 0.000 1.367 213 I HN 0.352 nan 8.210 nan 0.000 0.597 214 P HA -0.110 nan 4.420 nan 0.000 0.219 214 P C 0.316 177.626 177.300 0.017 0.000 1.146 214 P CA 1.304 64.435 63.100 0.053 0.000 0.808 214 P CB 0.046 31.792 31.700 0.077 0.000 0.779 215 D N -1.171 119.234 120.400 0.008 0.000 2.427 215 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 215 D C 1.490 177.706 176.300 -0.140 0.000 1.157 215 D CA -0.008 53.964 54.000 -0.046 0.000 0.828 215 D CB 0.096 40.882 40.800 -0.024 0.000 0.974 215 D HN 0.242 nan 8.370 nan 0.000 0.498 216 K N 0.905 121.219 120.400 -0.143 0.000 2.044 216 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 216 K C 1.574 178.072 176.600 -0.171 0.000 1.049 216 K CA 1.425 57.599 56.287 -0.188 0.000 0.927 216 K CB 0.145 32.608 32.500 -0.062 0.000 0.713 216 K HN -0.087 nan 8.250 nan 0.000 0.443 217 T N 0.722 115.229 114.554 -0.080 0.000 2.708 217 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 217 T C 1.689 176.355 174.700 -0.057 0.000 1.037 217 T CA 1.730 63.803 62.100 -0.045 0.000 1.146 217 T CB -0.226 68.636 68.868 -0.010 0.000 0.865 217 T HN 0.465 nan 8.240 nan 0.000 0.435 218 E N 0.329 120.502 120.200 -0.046 0.000 2.051 218 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 218 E C 2.013 178.580 176.600 -0.055 0.000 0.991 218 E CA 0.865 57.264 56.400 -0.002 0.000 0.799 218 E CB -0.128 29.619 29.700 0.078 0.000 0.748 218 E HN 0.229 nan 8.360 nan 0.000 0.449 219 L N 1.706 122.840 121.223 -0.149 0.000 2.141 219 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 219 L C 2.226 178.940 176.870 -0.260 0.000 1.094 219 L CA 1.385 56.120 54.840 -0.174 0.000 0.763 219 L CB -0.752 40.989 42.059 -0.529 0.000 0.908 219 L HN 0.281 nan 8.230 nan 0.000 0.437 220 N N -0.664 117.829 118.700 -0.344 0.000 2.188 220 N HA -0.240 4.500 4.740 -0.000 0.000 0.184 220 N C 1.909 177.390 175.510 -0.047 0.000 1.018 220 N CA 0.985 53.981 53.050 -0.090 0.000 0.858 220 N CB 0.239 38.752 38.487 0.044 0.000 0.989 220 N HN 0.319 nan 8.380 nan 0.000 0.426 221 Q N 0.839 120.587 119.800 -0.086 0.000 2.046 221 Q HA -0.039 4.300 4.340 -0.000 0.000 0.200 221 Q C 2.039 177.917 176.000 -0.205 0.000 0.975 221 Q CA 1.344 57.082 55.803 -0.109 0.000 0.836 221 Q CB -0.285 28.409 28.738 -0.074 0.000 0.896 221 Q HN 0.158 nan 8.270 nan 0.000 0.428 222 V N 0.741 120.507 119.914 -0.247 0.000 2.343 222 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 222 V C 2.269 178.141 176.094 -0.370 0.000 1.051 222 V CA 1.796 63.887 62.300 -0.348 0.000 1.036 222 V CB -1.294 30.349 31.823 -0.300 0.000 0.654 222 V HN 0.511 nan 8.190 nan 0.000 0.451 223 A N -0.326 122.296 122.820 -0.331 0.000 1.898 223 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 223 A C 2.343 179.529 177.584 -0.664 0.000 1.181 223 A CA 2.094 53.871 52.037 -0.433 0.000 0.620 223 A CB -0.468 18.469 19.000 -0.106 0.000 0.819 223 A HN 0.524 nan 8.150 nan 0.000 0.442 224 K N -0.079 119.885 120.400 -0.728 0.000 2.032 224 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 224 K C 2.173 178.549 176.600 -0.375 0.000 1.048 224 K CA 1.736 57.597 56.287 -0.710 0.000 0.927 224 K CB -0.174 32.117 32.500 -0.349 0.000 0.712 224 K HN 0.451 nan 8.250 nan 0.000 0.441 225 S N 0.415 115.943 115.700 -0.286 0.000 2.383 225 S HA -0.087 4.383 4.470 -0.000 0.000 0.227 225 S C 1.985 176.462 174.600 -0.206 0.000 1.026 225 S CA 0.996 59.075 58.200 -0.202 0.000 0.981 225 S CB -0.130 62.966 63.200 -0.173 0.000 0.818 225 S HN 0.500 nan 8.310 nan 0.000 0.472 226 A N 1.217 123.882 122.820 -0.260 0.000 1.898 226 A HA -0.004 4.315 4.320 -0.000 0.000 0.216 226 A C 2.322 179.794 177.584 -0.187 0.000 1.181 226 A CA 1.284 53.190 52.037 -0.218 0.000 0.620 226 A CB -0.871 17.973 19.000 -0.261 0.000 0.819 226 A HN 0.330 nan 8.150 nan 0.000 0.442 227 V N -0.114 119.665 119.914 -0.224 0.000 2.407 227 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 227 V C 3.038 179.075 176.094 -0.094 0.000 1.055 227 V CA 1.892 64.102 62.300 -0.151 0.000 1.049 227 V CB -1.096 30.670 31.823 -0.095 0.000 0.662 227 V HN 0.615 nan 8.190 nan 0.000 0.455 228 A N -0.103 122.655 122.820 -0.103 0.000 1.902 228 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 228 A C 2.430 179.972 177.584 -0.070 0.000 1.181 228 A CA 2.006 54.005 52.037 -0.063 0.000 0.623 228 A CB -0.753 18.207 19.000 -0.066 0.000 0.818 228 A HN 0.557 nan 8.150 nan 0.000 0.443 229 A N -0.297 122.464 122.820 -0.099 0.000 1.877 229 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 229 A C 2.234 179.760 177.584 -0.097 0.000 1.186 229 A CA 1.552 53.527 52.037 -0.103 0.000 0.620 229 A CB -0.691 18.230 19.000 -0.131 0.000 0.822 229 A HN 0.631 nan 8.150 nan 0.000 0.443 230 L N -0.430 120.729 121.223 -0.105 0.000 2.017 230 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 230 L C 2.531 179.372 176.870 -0.048 0.000 1.073 230 L CA 2.378 57.159 54.840 -0.098 0.000 0.745 230 L CB -0.293 41.651 42.059 -0.192 0.000 0.894 230 L HN 0.475 nan 8.230 nan 0.000 0.432 231 K N -0.379 120.005 120.400 -0.027 0.000 2.209 231 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 231 K C 2.151 178.749 176.600 -0.003 0.000 1.048 231 K CA 1.416 57.718 56.287 0.026 0.000 0.940 231 K CB -0.112 32.415 32.500 0.044 0.000 0.729 231 K HN 0.587 nan 8.250 nan 0.000 0.451 232 S N 0.511 116.185 115.700 -0.042 0.000 2.419 232 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 232 S C 1.910 176.439 174.600 -0.118 0.000 1.019 232 S CA 0.884 59.045 58.200 -0.064 0.000 0.982 232 S CB -0.343 62.815 63.200 -0.070 0.000 0.789 232 S HN 0.325 nan 8.310 nan 0.000 0.490 233 L N -1.286 119.826 121.223 -0.184 0.000 2.034 233 L HA 0.091 4.431 4.340 -0.000 0.000 0.203 233 L C 1.761 178.283 176.870 -0.580 0.000 1.074 233 L CA 1.346 55.921 54.840 -0.442 0.000 0.748 233 L CB -0.238 41.461 42.059 -0.599 0.000 0.905 233 L HN 0.351 nan 8.230 nan 0.000 0.439 234 Y N -1.328 118.989 120.300 0.028 0.000 2.500 234 Y HA 0.345 4.895 4.550 -0.000 0.000 0.246 234 Y C 1.368 177.294 175.900 0.043 0.000 1.146 234 Y CA 0.137 58.257 58.100 0.033 0.000 1.230 234 Y CB 0.612 39.092 38.460 0.034 0.000 1.214 234 Y HN 0.239 nan 8.280 nan 0.000 0.526 235 G N 0.460 109.339 108.800 0.132 0.000 2.143 235 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.249 235 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.249 235 G C 0.178 175.164 174.900 0.143 0.000 0.981 235 G CA 0.312 45.479 45.100 0.113 0.000 0.665 235 G HN 0.232 nan 8.290 nan 0.000 0.528 236 T N 1.797 116.465 114.554 0.190 0.000 2.867 236 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 236 T C 0.644 175.500 174.700 0.260 0.000 0.989 236 T CA 0.842 63.080 62.100 0.230 0.000 1.159 236 T CB 1.117 70.164 68.868 0.297 0.000 0.928 236 T HN 0.316 nan 8.240 nan 0.000 0.538 237 S N 2.783 118.626 115.700 0.238 0.000 2.480 237 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 237 S C -0.910 173.881 174.600 0.319 0.000 1.180 237 S CA -0.624 57.721 58.200 0.241 0.000 1.075 237 S CB 0.339 63.624 63.200 0.140 0.000 0.996 237 S HN 0.530 nan 8.310 nan 0.000 0.487 238 Y N 1.551 121.914 120.300 0.106 0.000 2.485 238 Y HA 0.508 5.058 4.550 -0.000 0.000 0.345 238 Y C 0.243 176.222 175.900 0.133 0.000 0.998 238 Y CA -1.033 57.137 58.100 0.116 0.000 1.059 238 Y CB 1.388 39.926 38.460 0.130 0.000 1.234 238 Y HN 0.463 nan 8.280 nan 0.000 0.461 239 K N 2.057 122.572 120.400 0.191 0.000 2.123 239 K HA 0.592 4.911 4.320 -0.000 0.000 0.248 239 K C -1.627 175.090 176.600 0.195 0.000 0.969 239 K CA -0.644 55.708 56.287 0.109 0.000 0.882 239 K CB 1.463 33.943 32.500 -0.032 0.000 1.080 239 K HN 0.543 nan 8.250 nan 0.000 0.441 240 Y N -2.391 117.923 120.300 0.024 0.000 2.597 240 Y HA 0.824 5.374 4.550 -0.000 0.000 0.340 240 Y C -0.180 175.702 175.900 -0.030 0.000 1.097 240 Y CA -1.089 57.021 58.100 0.016 0.000 1.037 240 Y CB 1.636 40.141 38.460 0.075 0.000 1.305 240 Y HN 0.699 nan 8.280 nan 0.000 0.463 241 G N 0.409 109.173 108.800 -0.059 0.000 2.343 241 G HA2 0.427 4.386 3.960 -0.000 0.000 0.289 241 G HA3 0.427 4.386 3.960 -0.000 0.000 0.289 241 G C -1.356 172.940 174.900 -1.006 0.000 1.295 241 G CA -0.569 44.297 45.100 -0.391 0.000 0.869 241 G HN 1.336 nan 8.290 nan 0.000 0.522 242 S N -0.738 114.389 115.700 -0.955 0.000 2.585 242 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 242 S C 1.701 176.049 174.600 -0.420 0.000 1.339 242 S CA 0.057 57.783 58.200 -0.790 0.000 1.028 242 S CB 0.919 63.890 63.200 -0.381 0.000 0.906 242 S HN 0.692 nan 8.310 nan 0.000 0.528 243 I N 1.556 121.945 120.570 -0.302 0.000 2.118 243 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 243 I C 2.416 178.421 176.117 -0.187 0.000 1.070 243 I CA 1.772 62.946 61.300 -0.210 0.000 1.327 243 I CB -0.394 37.541 38.000 -0.108 0.000 1.034 243 I HN 0.728 nan 8.210 nan 0.000 0.405 244 I N 0.111 120.611 120.570 -0.118 0.000 2.361 244 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 244 I C 2.208 178.271 176.117 -0.090 0.000 1.133 244 I CA 1.493 62.750 61.300 -0.072 0.000 1.413 244 I CB -0.009 37.970 38.000 -0.036 0.000 1.073 244 I HN 0.241 nan 8.210 nan 0.000 0.424 245 T N -0.589 113.889 114.554 -0.126 0.000 3.054 245 T HA -0.026 4.323 4.350 -0.000 0.000 0.259 245 T C 1.611 176.226 174.700 -0.143 0.000 1.092 245 T CA 1.499 63.529 62.100 -0.118 0.000 1.121 245 T CB 0.074 68.870 68.868 -0.120 0.000 0.912 245 T HN 0.373 nan 8.240 nan 0.000 0.489 246 T N 1.545 115.984 114.554 -0.192 0.000 2.983 246 T HA 0.168 4.517 4.350 -0.000 0.000 0.250 246 T C 1.745 176.309 174.700 -0.227 0.000 1.037 246 T CA 0.678 62.656 62.100 -0.204 0.000 1.142 246 T CB 0.051 68.781 68.868 -0.229 0.000 0.876 246 T HN 0.435 nan 8.240 nan 0.000 0.455 247 I N -1.558 118.814 120.570 -0.330 0.000 3.518 247 I HA 0.439 4.608 4.170 -0.000 0.000 0.260 247 I C -0.294 175.570 176.117 -0.421 0.000 1.148 247 I CA -0.445 60.546 61.300 -0.514 0.000 1.440 247 I CB 0.115 37.552 38.000 -0.938 0.000 1.485 247 I HN 0.248 nan 8.210 nan 0.000 0.456 248 Y N -1.192 119.079 120.300 -0.048 0.000 2.879 248 Y HA 0.385 4.935 4.550 -0.000 0.000 0.385 248 Y C -0.661 175.226 175.900 -0.020 0.000 1.153 248 Y CA -1.996 56.084 58.100 -0.033 0.000 1.245 248 Y CB -0.262 38.181 38.460 -0.028 0.000 1.472 248 Y HN 0.263 nan 8.280 nan 0.000 0.490 249 Q N 1.532 121.483 119.800 0.253 0.000 2.330 249 Q HA 0.603 4.943 4.340 -0.000 0.000 0.279 249 Q C -0.890 175.264 176.000 0.257 0.000 1.024 249 Q CA 0.568 56.476 55.803 0.175 0.000 0.900 249 Q CB 0.658 29.455 28.738 0.099 0.000 1.221 249 Q HN 1.052 nan 8.270 nan 0.000 0.396 250 A N 2.908 125.860 122.820 0.220 0.000 2.456 250 A HA 0.491 4.811 4.320 -0.000 0.000 0.288 250 A C -0.974 176.731 177.584 0.201 0.000 1.042 250 A CA -0.555 51.615 52.037 0.223 0.000 0.738 250 A CB 1.416 20.595 19.000 0.298 0.000 1.266 250 A HN 0.754 nan 8.150 nan 0.000 0.407 251 S N 1.125 116.920 115.700 0.157 0.000 2.608 251 S HA 0.730 5.200 4.470 -0.000 0.000 0.291 251 S C 0.904 175.588 174.600 0.140 0.000 1.146 251 S CA 0.195 58.483 58.200 0.146 0.000 1.043 251 S CB 1.451 64.682 63.200 0.051 0.000 1.037 251 S HN 2.640 nan 8.310 nan 0.000 0.520 252 G N 0.737 109.628 108.800 0.152 0.000 2.143 252 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.248 252 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.248 252 G C 0.460 175.563 174.900 0.339 0.000 0.991 252 G CA -0.179 45.082 45.100 0.268 0.000 0.689 252 G HN 1.373 nan 8.290 nan 0.000 0.522 253 G N -0.158 108.779 108.800 0.228 0.000 2.444 253 G HA2 0.590 4.550 3.960 -0.000 0.000 0.268 253 G HA3 0.590 4.550 3.960 -0.000 0.000 0.268 253 G C 1.239 176.055 174.900 -0.141 0.000 1.203 253 G CA 0.830 45.993 45.100 0.105 0.000 0.835 253 G HN 1.282 nan 8.290 nan 0.000 0.543 254 S N 1.751 117.073 115.700 -0.631 0.000 2.383 254 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 254 S C 2.115 176.445 174.600 -0.450 0.000 1.030 254 S CA 1.186 58.687 58.200 -1.165 0.000 1.002 254 S CB -0.241 62.147 63.200 -1.353 0.000 0.829 254 S HN 0.311 nan 8.310 nan 0.000 0.467 255 I N 2.988 123.485 120.570 -0.122 0.000 2.546 255 I HA -0.038 4.131 4.170 -0.000 0.000 0.255 255 I C 1.794 177.924 176.117 0.022 0.000 1.163 255 I CA 0.796 62.082 61.300 -0.023 0.000 1.457 255 I CB -0.671 37.394 38.000 0.109 0.000 1.092 255 I HN 0.186 nan 8.210 nan 0.000 0.434 256 D N -1.090 119.396 120.400 0.142 0.000 2.149 256 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 256 D C 1.862 178.357 176.300 0.325 0.000 0.972 256 D CA 0.781 55.006 54.000 0.376 0.000 0.835 256 D CB -0.328 40.823 40.800 0.585 0.000 0.966 256 D HN 0.446 nan 8.370 nan 0.000 0.476 257 W N 2.099 123.408 121.300 0.014 0.000 2.378 257 W HA -0.214 4.446 4.660 -0.000 0.000 0.313 257 W C 2.591 179.038 176.519 -0.120 0.000 1.197 257 W CA 2.672 60.009 57.345 -0.014 0.000 1.304 257 W CB -0.458 29.024 29.460 0.038 0.000 1.148 257 W HN -0.004 nan 8.180 nan 0.000 0.494 258 S N -0.762 114.711 115.700 -0.378 0.000 2.368 258 S HA -0.347 4.122 4.470 -0.000 0.000 0.225 258 S C 1.907 176.232 174.600 -0.458 0.000 1.030 258 S CA 1.406 59.151 58.200 -0.758 0.000 0.999 258 S CB -1.624 60.918 63.200 -1.097 0.000 0.844 258 S HN 0.485 nan 8.310 nan 0.000 0.459 259 Y N 3.329 123.437 120.300 -0.321 0.000 2.181 259 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 259 Y C 1.997 177.780 175.900 -0.195 0.000 1.146 259 Y CA 1.825 59.786 58.100 -0.233 0.000 1.164 259 Y CB -0.643 37.684 38.460 -0.222 0.000 0.982 259 Y HN 0.228 nan 8.280 nan 0.000 0.515 260 N N 0.177 118.814 118.700 -0.106 0.000 2.573 260 N HA -0.125 4.615 4.740 -0.000 0.000 0.187 260 N C 1.276 176.585 175.510 -0.336 0.000 1.107 260 N CA 0.824 53.790 53.050 -0.139 0.000 0.918 260 N CB -0.172 38.331 38.487 0.026 0.000 0.966 260 N HN 0.442 nan 8.380 nan 0.000 0.448 261 Q N -0.600 118.889 119.800 -0.517 0.000 2.425 261 Q HA 0.208 4.548 4.340 -0.000 0.000 0.204 261 Q C 0.879 176.670 176.000 -0.349 0.000 0.933 261 Q CA 0.454 55.944 55.803 -0.521 0.000 0.939 261 Q CB 0.125 28.360 28.738 -0.839 0.000 1.044 261 Q HN 0.376 nan 8.270 nan 0.000 0.513 262 G N -0.219 108.353 108.800 -0.380 0.000 2.179 262 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 262 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 262 G C 0.038 174.784 174.900 -0.258 0.000 0.990 262 G CA -0.032 44.877 45.100 -0.318 0.000 0.646 262 G HN 0.284 nan 8.290 nan 0.000 0.517 263 I N 2.040 122.467 120.570 -0.237 0.000 2.293 263 I HA 0.152 4.321 4.170 -0.000 0.000 0.299 263 I C 1.720 177.781 176.117 -0.094 0.000 1.153 263 I CA -0.009 61.252 61.300 -0.065 0.000 1.302 263 I CB 0.964 38.979 38.000 0.024 0.000 1.460 263 I HN 0.185 nan 8.210 nan 0.000 0.552 264 K N 5.197 125.494 120.400 -0.172 0.000 2.020 264 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 264 K C 0.166 176.619 176.600 -0.246 0.000 1.050 264 K CA 1.687 57.808 56.287 -0.277 0.000 0.929 264 K CB 0.009 32.183 32.500 -0.542 0.000 0.714 264 K HN 0.433 nan 8.250 nan 0.000 0.443 265 Y N 1.482 121.874 120.300 0.153 0.000 2.636 265 Y HA 0.157 4.706 4.550 -0.000 0.000 0.334 265 Y C -0.442 175.544 175.900 0.143 0.000 1.286 265 Y CA -0.371 57.827 58.100 0.164 0.000 1.688 265 Y CB 0.382 39.065 38.460 0.371 0.000 1.662 265 Y HN -0.129 nan 8.280 nan 0.000 0.465 266 S N 3.407 119.066 115.700 -0.068 0.000 2.498 266 S HA 0.618 5.088 4.470 -0.000 0.000 0.324 266 S C -0.827 173.639 174.600 -0.224 0.000 1.071 266 S CA -0.553 57.684 58.200 0.063 0.000 1.113 266 S CB 0.168 63.409 63.200 0.068 0.000 0.976 266 S HN 0.293 nan 8.310 nan 0.000 0.462 267 F N 0.749 120.903 119.950 0.340 0.000 2.588 267 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 267 F C 0.541 176.517 175.800 0.294 0.000 1.069 267 F CA -0.678 57.473 58.000 0.252 0.000 0.931 267 F CB 2.229 41.343 39.000 0.190 0.000 1.260 267 F HN 0.203 nan 8.300 nan 0.000 0.465 268 T N 2.221 117.020 114.554 0.408 0.000 2.848 268 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 268 T C -1.263 173.619 174.700 0.303 0.000 0.995 268 T CA -0.454 61.882 62.100 0.393 0.000 0.970 268 T CB 0.601 69.636 68.868 0.280 0.000 0.976 268 T HN 0.196 nan 8.240 nan 0.000 0.441 269 F N 2.222 122.383 119.950 0.351 0.000 2.421 269 F HA 0.425 4.952 4.527 -0.000 0.000 0.337 269 F C 0.917 176.918 175.800 0.336 0.000 1.105 269 F CA -0.751 57.456 58.000 0.345 0.000 1.049 269 F CB 1.364 40.561 39.000 0.327 0.000 1.139 269 F HN 0.317 nan 8.300 nan 0.000 0.479 270 E N 4.363 124.837 120.200 0.458 0.000 2.149 270 E HA 0.252 4.602 4.350 -0.000 0.000 0.255 270 E C -0.660 176.122 176.600 0.303 0.000 0.888 270 E CA -0.595 55.986 56.400 0.301 0.000 0.742 270 E CB 1.769 31.527 29.700 0.096 0.000 1.164 270 E HN 0.338 nan 8.360 nan 0.000 0.422 271 L N 1.562 123.004 121.223 0.366 0.000 2.475 271 L HA 0.223 4.562 4.340 -0.000 0.000 0.212 271 L C 1.207 178.219 176.870 0.236 0.000 1.204 271 L CA 0.052 55.110 54.840 0.363 0.000 0.843 271 L CB -0.058 42.190 42.059 0.314 0.000 1.360 271 L HN 0.343 nan 8.230 nan 0.000 0.527 272 R N -0.032 120.608 120.500 0.232 0.000 2.784 272 R HA 0.146 4.486 4.340 -0.000 0.000 0.266 272 R C -0.469 175.939 176.300 0.179 0.000 1.044 272 R CA -0.135 56.066 56.100 0.168 0.000 1.151 272 R CB 0.203 30.595 30.300 0.153 0.000 1.037 272 R HN 0.723 nan 8.270 nan 0.000 0.478 273 D N -1.170 119.295 120.400 0.109 0.000 2.577 273 D HA 0.072 4.711 4.640 -0.000 0.000 0.248 273 D C 0.368 176.738 176.300 0.117 0.000 1.181 273 D CA -0.494 53.550 54.000 0.074 0.000 1.083 273 D CB -0.204 40.619 40.800 0.038 0.000 1.198 273 D HN 0.475 nan 8.370 nan 0.000 0.626 274 T N -4.670 109.891 114.554 0.012 0.000 3.186 274 T HA 0.539 4.889 4.350 -0.000 0.000 0.257 274 T C 1.137 175.873 174.700 0.060 0.000 1.029 274 T CA 0.069 62.211 62.100 0.070 0.000 0.916 274 T CB -0.238 68.641 68.868 0.018 0.000 1.041 274 T HN 0.895 nan 8.240 nan 0.000 0.562 275 G N 1.657 110.358 108.800 -0.165 0.000 2.485 275 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.181 275 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.181 275 G C 0.886 175.574 174.900 -0.353 0.000 0.999 275 G CA 0.105 45.017 45.100 -0.314 0.000 0.721 275 G HN 0.434 nan 8.290 nan 0.000 0.486 276 R N -0.548 119.760 120.500 -0.319 0.000 2.083 276 R HA -0.033 4.306 4.340 -0.000 0.000 0.237 276 R C 1.873 177.811 176.300 -0.604 0.000 1.137 276 R CA 2.284 58.114 56.100 -0.450 0.000 0.951 276 R CB -0.202 29.796 30.300 -0.503 0.000 0.851 276 R HN 0.469 nan 8.270 nan 0.000 0.434 277 Y N -1.203 118.949 120.300 -0.247 0.000 2.535 277 Y HA 0.305 4.855 4.550 -0.000 0.000 0.264 277 Y C 1.546 177.214 175.900 -0.387 0.000 1.087 277 Y CA 0.415 58.374 58.100 -0.235 0.000 1.285 277 Y CB 0.360 38.732 38.460 -0.147 0.000 1.200 277 Y HN 0.432 nan 8.280 nan 0.000 0.514 278 G N 1.119 109.572 108.800 -0.578 0.000 2.596 278 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.304 278 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.304 278 G C 0.790 175.319 174.900 -0.619 0.000 1.189 278 G CA 0.820 45.149 45.100 -1.285 0.000 0.986 278 G HN 0.195 nan 8.290 nan 0.000 0.548 279 F N 0.958 120.829 119.950 -0.132 0.000 2.502 279 F HA 0.300 4.827 4.527 -0.000 0.000 0.298 279 F C 2.117 177.845 175.800 -0.121 0.000 1.111 279 F CA 0.844 58.836 58.000 -0.014 0.000 1.445 279 F CB -0.115 38.881 39.000 -0.007 0.000 1.081 279 F HN 0.136 nan 8.300 nan 0.000 0.558 280 L N 1.146 122.373 121.223 0.007 0.000 2.990 280 L HA 0.184 4.523 4.340 -0.000 0.000 0.231 280 L C 0.179 177.035 176.870 -0.022 0.000 1.341 280 L CA -0.265 54.535 54.840 -0.065 0.000 1.208 280 L CB -0.331 41.691 42.059 -0.061 0.000 1.571 280 L HN 0.052 nan 8.230 nan 0.000 0.453 281 L N 2.405 123.643 121.223 0.027 0.000 2.513 281 L HA 0.141 4.481 4.340 -0.000 0.000 0.272 281 L C -1.789 175.092 176.870 0.018 0.000 1.187 281 L CA -1.216 53.639 54.840 0.026 0.000 0.895 281 L CB 1.001 43.142 42.059 0.137 0.000 1.147 281 L HN 0.059 nan 8.230 nan 0.000 0.483 282 P HA -0.008 nan 4.420 nan 0.000 0.267 282 P C 0.081 177.368 177.300 -0.022 0.000 1.200 282 P CA -0.015 62.981 63.100 -0.173 0.000 0.772 282 P CB 0.797 32.255 31.700 -0.405 0.000 0.855 283 A N 2.582 125.403 122.820 0.002 0.000 2.076 283 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 283 A C 1.964 179.436 177.584 -0.187 0.000 1.160 283 A CA 1.980 53.898 52.037 -0.198 0.000 0.653 283 A CB -1.479 17.397 19.000 -0.207 0.000 0.801 283 A HN 0.604 nan 8.150 nan 0.000 0.455 284 S N -0.740 114.878 115.700 -0.135 0.000 2.547 284 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 284 S C 1.415 175.933 174.600 -0.137 0.000 0.980 284 S CA 1.083 59.209 58.200 -0.125 0.000 0.941 284 S CB -0.265 62.871 63.200 -0.107 0.000 0.763 284 S HN 0.735 nan 8.310 nan 0.000 0.532 285 Q N -0.073 119.646 119.800 -0.135 0.000 2.282 285 Q HA 0.364 4.703 4.340 -0.000 0.000 0.206 285 Q C 1.502 177.423 176.000 -0.131 0.000 0.878 285 Q CA -0.131 55.595 55.803 -0.129 0.000 0.944 285 Q CB -0.069 28.619 28.738 -0.084 0.000 1.100 285 Q HN 0.563 nan 8.270 nan 0.000 0.509 286 I N 0.886 121.363 120.570 -0.156 0.000 2.099 286 I HA -0.344 3.826 4.170 -0.000 0.000 0.239 286 I C 2.192 178.158 176.117 -0.253 0.000 1.066 286 I CA 1.618 62.811 61.300 -0.178 0.000 1.324 286 I CB -0.267 37.588 38.000 -0.242 0.000 1.037 286 I HN 0.212 nan 8.210 nan 0.000 0.401 287 I N 0.424 120.835 120.570 -0.266 0.000 2.179 287 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 287 I C -0.401 175.478 176.117 -0.396 0.000 1.088 287 I CA 1.660 62.715 61.300 -0.409 0.000 1.357 287 I CB -1.643 36.238 38.000 -0.199 0.000 1.051 287 I HN 0.156 nan 8.210 nan 0.000 0.409 288 P HA -0.129 nan 4.420 nan 0.000 0.215 288 P C 1.669 178.899 177.300 -0.118 0.000 1.153 288 P CA 1.595 64.549 63.100 -0.244 0.000 0.853 288 P CB -0.076 31.338 31.700 -0.476 0.000 0.788 289 T N -0.596 113.875 114.554 -0.138 0.000 2.708 289 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 289 T C 1.888 176.536 174.700 -0.088 0.000 1.037 289 T CA 1.738 63.812 62.100 -0.043 0.000 1.146 289 T CB -0.991 67.869 68.868 -0.014 0.000 0.865 289 T HN 0.034 nan 8.240 nan 0.000 0.435 290 A N 1.147 123.793 122.820 -0.290 0.000 1.902 290 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 290 A C 2.285 179.648 177.584 -0.369 0.000 1.181 290 A CA 1.575 53.373 52.037 -0.398 0.000 0.623 290 A CB -0.667 17.828 19.000 -0.841 0.000 0.818 290 A HN 0.533 nan 8.150 nan 0.000 0.443 291 Q N -0.442 119.038 119.800 -0.534 0.000 2.050 291 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 291 Q C 2.171 178.242 176.000 0.117 0.000 0.980 291 Q CA 1.858 57.552 55.803 -0.182 0.000 0.840 291 Q CB -0.228 28.493 28.738 -0.028 0.000 0.898 291 Q HN 0.963 nan 8.270 nan 0.000 0.424 292 E N -0.437 119.838 120.200 0.126 0.000 2.107 292 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 292 E C 1.689 178.335 176.600 0.077 0.000 0.982 292 E CA 1.499 57.965 56.400 0.109 0.000 0.809 292 E CB -0.241 29.565 29.700 0.177 0.000 0.756 292 E HN 0.110 nan 8.360 nan 0.000 0.459 293 T N 0.994 115.615 114.554 0.113 0.000 2.788 293 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 293 T C 1.202 176.002 174.700 0.166 0.000 1.044 293 T CA 1.237 63.388 62.100 0.086 0.000 1.139 293 T CB -0.547 68.389 68.868 0.113 0.000 0.867 293 T HN 0.441 nan 8.240 nan 0.000 0.454 294 W N 1.904 123.272 121.300 0.113 0.000 2.342 294 W HA -0.132 4.528 4.660 -0.000 0.000 0.297 294 W C 1.464 177.933 176.519 -0.084 0.000 1.213 294 W CA 0.747 58.066 57.345 -0.043 0.000 1.251 294 W CB -0.316 29.204 29.460 0.101 0.000 1.136 294 W HN 0.238 nan 8.180 nan 0.000 0.526 295 L N 0.663 121.772 121.223 -0.189 0.000 2.083 295 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 295 L C 2.798 179.489 176.870 -0.298 0.000 1.083 295 L CA 1.524 56.166 54.840 -0.329 0.000 0.752 295 L CB -1.569 40.398 42.059 -0.154 0.000 0.899 295 L HN 0.078 nan 8.230 nan 0.000 0.433 296 G N -0.438 108.258 108.800 -0.174 0.000 2.402 296 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.216 296 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.216 296 G C 1.597 176.466 174.900 -0.052 0.000 1.162 296 G CA 0.697 45.758 45.100 -0.064 0.000 0.777 296 G HN 0.172 nan 8.290 nan 0.000 0.539 297 V N 0.742 120.547 119.914 -0.182 0.000 2.427 297 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 297 V C 2.665 178.575 176.094 -0.306 0.000 1.051 297 V CA 1.147 63.353 62.300 -0.156 0.000 1.048 297 V CB -0.284 31.460 31.823 -0.131 0.000 0.666 297 V HN 0.350 nan 8.190 nan 0.000 0.456 298 L N -0.216 120.605 121.223 -0.670 0.000 2.046 298 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 298 L C 2.564 179.225 176.870 -0.348 0.000 1.077 298 L CA 2.062 56.475 54.840 -0.712 0.000 0.747 298 L CB -0.469 40.950 42.059 -1.067 0.000 0.896 298 L HN 0.392 nan 8.230 nan 0.000 0.432 299 T N 0.309 114.689 114.554 -0.291 0.000 2.720 299 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 299 T C 1.847 176.460 174.700 -0.146 0.000 1.037 299 T CA 1.704 63.689 62.100 -0.192 0.000 1.144 299 T CB -0.211 68.547 68.868 -0.183 0.000 0.864 299 T HN 0.284 nan 8.240 nan 0.000 0.444 300 I N 0.651 121.137 120.570 -0.140 0.000 2.252 300 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 300 I C 2.547 178.629 176.117 -0.059 0.000 1.102 300 I CA 1.260 62.498 61.300 -0.103 0.000 1.385 300 I CB -0.388 37.580 38.000 -0.055 0.000 1.064 300 I HN 0.258 nan 8.210 nan 0.000 0.414 301 M N 0.093 119.659 119.600 -0.058 0.000 2.080 301 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 301 M C 2.175 178.429 176.300 -0.076 0.000 1.068 301 M CA 1.870 57.143 55.300 -0.046 0.000 1.109 301 M CB -0.630 31.944 32.600 -0.044 0.000 1.342 301 M HN 0.210 nan 8.290 nan 0.000 0.405 302 E N -0.659 119.490 120.200 -0.086 0.000 2.085 302 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 302 E C 1.880 178.433 176.600 -0.079 0.000 0.994 302 E CA 1.570 57.923 56.400 -0.078 0.000 0.801 302 E CB -0.372 29.284 29.700 -0.075 0.000 0.743 302 E HN 0.566 nan 8.360 nan 0.000 0.453 303 H N 0.209 119.175 119.070 -0.173 0.000 2.421 303 H HA -0.056 4.499 4.556 -0.000 0.000 0.298 303 H C 1.971 177.113 175.328 -0.309 0.000 1.087 303 H CA 1.900 57.826 56.048 -0.203 0.000 1.330 303 H CB 0.048 29.683 29.762 -0.212 0.000 1.388 303 H HN -0.012 nan 8.280 nan 0.000 0.526 304 T N -0.680 113.679 114.554 -0.324 0.000 2.821 304 T HA -0.104 4.245 4.350 -0.000 0.000 0.267 304 T C 2.176 176.779 174.700 -0.162 0.000 1.046 304 T CA 1.212 63.088 62.100 -0.374 0.000 1.139 304 T CB -0.322 68.426 68.868 -0.200 0.000 0.871 304 T HN 0.135 nan 8.240 nan 0.000 0.454 305 V N 2.534 122.373 119.914 -0.125 0.000 2.358 305 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 305 V C 1.901 177.941 176.094 -0.091 0.000 1.047 305 V CA 1.289 63.539 62.300 -0.083 0.000 1.035 305 V CB -0.432 31.345 31.823 -0.077 0.000 0.658 305 V HN 0.492 nan 8.190 nan 0.000 0.452 306 N N 0.636 119.254 118.700 -0.138 0.000 2.370 306 N HA 0.089 4.829 4.740 -0.000 0.000 0.198 306 N C 0.090 175.507 175.510 -0.156 0.000 1.156 306 N CA 0.205 53.174 53.050 -0.134 0.000 0.839 306 N CB 0.060 38.462 38.487 -0.142 0.000 0.989 306 N HN 0.546 nan 8.380 nan 0.000 0.468 307 N N 0.000 118.614 118.700 -0.143 0.000 1.763 307 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 307 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 307 N CB 0.000 38.421 38.487 -0.110 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667