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 2v1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.858 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 L N 1.286 122.431 121.223 -0.130 0.000 2.334 2 L HA 0.632 4.976 4.340 0.006 0.000 0.275 2 L C 1.309 178.092 176.870 -0.146 0.000 1.036 2 L CA -0.417 54.202 54.840 -0.368 0.000 0.807 2 L CB 1.706 43.059 42.059 -1.175 0.000 1.231 2 L HN 0.817 nan 8.230 nan 0.000 0.438 3 S N -0.159 115.467 115.700 -0.124 0.000 2.608 3 S HA 0.134 4.608 4.470 0.006 0.000 0.261 3 S C 0.646 175.306 174.600 0.099 0.000 1.314 3 S CA -0.577 57.627 58.200 0.006 0.000 0.992 3 S CB 0.612 63.803 63.200 -0.014 0.000 0.935 3 S HN 0.618 nan 8.310 nan 0.000 0.564 4 D N 1.722 122.213 120.400 0.152 0.000 2.149 4 D HA -0.057 4.587 4.640 0.006 0.000 0.198 4 D C 2.074 178.462 176.300 0.147 0.000 0.990 4 D CA 1.723 55.840 54.000 0.196 0.000 0.839 4 D CB -1.011 39.864 40.800 0.125 0.000 0.948 4 D HN 0.793 nan 8.370 nan 0.000 0.460 5 G N 0.799 109.643 108.800 0.073 0.000 2.422 5 G HA2 -0.254 3.710 3.960 0.006 0.000 0.218 5 G HA3 -0.254 3.710 3.960 0.006 0.000 0.218 5 G C 1.563 176.478 174.900 0.025 0.000 1.146 5 G CA 0.508 45.635 45.100 0.045 0.000 0.769 5 G HN 0.298 nan 8.290 nan 0.000 0.547 6 E N -0.427 119.752 120.200 -0.035 0.000 2.072 6 E HA -0.114 4.240 4.350 0.006 0.000 0.191 6 E C 2.191 178.724 176.600 -0.112 0.000 0.985 6 E CA 0.672 56.996 56.400 -0.127 0.000 0.801 6 E CB -0.199 29.348 29.700 -0.255 0.000 0.750 6 E HN 0.704 nan 8.360 nan 0.000 0.452 7 W N 1.547 122.850 121.300 0.005 0.000 2.358 7 W HA -0.193 4.471 4.660 0.006 0.000 0.303 7 W C 2.587 179.111 176.519 0.009 0.000 1.208 7 W CA 0.925 58.270 57.345 0.001 0.000 1.274 7 W CB -0.056 29.402 29.460 -0.003 0.000 1.138 7 W HN 0.164 nan 8.180 nan 0.000 0.515 8 Q N 0.194 120.135 119.800 0.235 0.000 2.084 8 Q HA -0.266 4.078 4.340 0.006 0.000 0.202 8 Q C 2.270 178.340 176.000 0.117 0.000 0.978 8 Q CA 1.499 57.391 55.803 0.148 0.000 0.844 8 Q CB -0.247 28.552 28.738 0.102 0.000 0.898 8 Q HN 0.344 nan 8.270 nan 0.000 0.426 9 Q N -0.486 119.367 119.800 0.089 0.000 2.084 9 Q HA -0.146 4.198 4.340 0.006 0.000 0.202 9 Q C 2.249 178.312 176.000 0.105 0.000 0.978 9 Q CA 1.580 57.427 55.803 0.072 0.000 0.844 9 Q CB -0.106 28.652 28.738 0.033 0.000 0.898 9 Q HN 0.315 nan 8.270 nan 0.000 0.426 10 V N 1.500 121.482 119.914 0.113 0.000 2.287 10 V HA -0.268 3.856 4.120 0.006 0.000 0.248 10 V C 2.347 178.558 176.094 0.195 0.000 1.053 10 V CA 1.625 64.014 62.300 0.149 0.000 1.027 10 V CB -0.570 31.351 31.823 0.164 0.000 0.646 10 V HN 0.319 nan 8.190 nan 0.000 0.447 11 L N -0.040 121.300 121.223 0.195 0.000 2.291 11 L HA -0.107 4.237 4.340 0.006 0.000 0.214 11 L C 2.311 179.280 176.870 0.165 0.000 1.120 11 L CA 1.466 56.416 54.840 0.184 0.000 0.799 11 L CB -0.688 41.451 42.059 0.134 0.000 0.925 11 L HN 0.431 nan 8.230 nan 0.000 0.446 12 N N 0.099 118.872 118.700 0.121 0.000 2.106 12 N HA -0.147 4.597 4.740 0.006 0.000 0.188 12 N C 1.771 177.309 175.510 0.048 0.000 1.029 12 N CA 1.042 54.136 53.050 0.074 0.000 0.848 12 N CB 0.014 38.537 38.487 0.060 0.000 1.007 12 N HN -0.036 nan 8.380 nan 0.000 0.423 13 V N -0.010 119.948 119.914 0.074 0.000 2.392 13 V HA -0.215 3.909 4.120 0.006 0.000 0.249 13 V C 1.925 177.993 176.094 -0.043 0.000 1.059 13 V CA 1.452 63.753 62.300 0.003 0.000 1.051 13 V CB -0.717 31.154 31.823 0.081 0.000 0.658 13 V HN 0.548 nan 8.190 nan 0.000 0.455 14 W N 1.050 122.279 121.300 -0.119 0.000 2.421 14 W HA -0.109 4.556 4.660 0.008 0.000 0.270 14 W C 2.098 178.519 176.519 -0.163 0.000 1.233 14 W CA 1.163 58.422 57.345 -0.143 0.000 1.226 14 W CB -0.253 29.159 29.460 -0.080 0.000 1.121 14 W HN 0.397 nan 8.180 nan 0.000 0.579 15 G N 0.979 109.734 108.800 -0.075 0.000 2.450 15 G HA2 -0.306 3.657 3.960 0.006 0.000 0.220 15 G HA3 -0.306 3.657 3.960 0.006 0.000 0.220 15 G C 1.557 176.292 174.900 -0.276 0.000 1.130 15 G CA 0.929 45.944 45.100 -0.142 0.000 0.760 15 G HN 0.253 nan 8.290 nan 0.000 0.557 16 K N -0.087 120.094 120.400 -0.366 0.000 2.026 16 K HA -0.009 4.315 4.320 0.006 0.000 0.208 16 K C 2.555 178.767 176.600 -0.645 0.000 1.048 16 K CA 1.098 57.115 56.287 -0.450 0.000 0.929 16 K CB -0.306 31.768 32.500 -0.710 0.000 0.713 16 K HN 0.212 nan 8.250 nan 0.000 0.439 17 V N 2.057 121.377 119.914 -0.989 0.000 2.343 17 V HA -0.220 3.903 4.120 0.006 0.000 0.247 17 V C 1.902 177.481 176.094 -0.859 0.000 1.051 17 V CA 1.761 63.238 62.300 -1.372 0.000 1.036 17 V CB -0.446 30.332 31.823 -1.741 0.000 0.654 17 V HN 0.330 nan 8.190 nan 0.000 0.451 18 E N 0.282 120.067 120.200 -0.692 0.000 2.268 18 E HA -0.128 4.226 4.350 0.006 0.000 0.195 18 E C 2.204 178.680 176.600 -0.206 0.000 0.995 18 E CA 1.030 57.214 56.400 -0.360 0.000 0.836 18 E CB -0.231 29.338 29.700 -0.218 0.000 0.763 18 E HN 0.622 nan 8.360 nan 0.000 0.491 19 A N 1.233 123.934 122.820 -0.198 0.000 2.066 19 A HA -0.110 4.214 4.320 0.006 0.000 0.218 19 A C 0.958 178.518 177.584 -0.041 0.000 1.157 19 A CA 1.010 52.994 52.037 -0.087 0.000 0.670 19 A CB 0.325 19.294 19.000 -0.052 0.000 0.804 19 A HN 0.104 nan 8.150 nan 0.000 0.453 20 D N -1.605 118.774 120.400 -0.035 0.000 2.823 20 D HA 0.184 4.828 4.640 0.006 0.000 0.255 20 D C 0.291 176.635 176.300 0.072 0.000 1.257 20 D CA -0.431 53.600 54.000 0.052 0.000 0.803 20 D CB -0.375 40.497 40.800 0.120 0.000 1.384 20 D HN 0.131 nan 8.370 nan 0.000 0.541 21 I N 1.272 121.815 120.570 -0.044 0.000 2.315 21 I HA -0.094 4.079 4.170 0.006 0.000 0.248 21 I C 1.974 178.086 176.117 -0.010 0.000 1.117 21 I CA 1.390 62.644 61.300 -0.077 0.000 1.404 21 I CB 0.295 38.241 38.000 -0.089 0.000 1.071 21 I HN 0.359 nan 8.210 nan 0.000 0.419 22 A N 0.441 123.262 122.820 0.000 0.000 1.902 22 A HA -0.115 4.209 4.320 0.006 0.000 0.217 22 A C 2.344 179.921 177.584 -0.010 0.000 1.181 22 A CA 1.697 53.734 52.037 -0.000 0.000 0.623 22 A CB -1.555 17.445 19.000 0.001 0.000 0.818 22 A HN 0.501 nan 8.150 nan 0.000 0.443 23 G N -1.217 107.575 108.800 -0.013 0.000 2.421 23 G HA2 -0.217 3.747 3.960 0.006 0.000 0.216 23 G HA3 -0.217 3.747 3.960 0.006 0.000 0.216 23 G C 1.385 176.215 174.900 -0.116 0.000 1.171 23 G CA 1.291 46.346 45.100 -0.075 0.000 0.775 23 G HN 0.681 nan 8.290 nan 0.000 0.543 24 H N 0.150 119.153 119.070 -0.112 0.000 2.353 24 H HA 0.026 4.585 4.556 0.005 0.000 0.300 24 H C 2.827 178.089 175.328 -0.109 0.000 1.090 24 H CA 1.432 57.404 56.048 -0.126 0.000 1.327 24 H CB -0.318 29.333 29.762 -0.185 0.000 1.383 24 H HN 0.363 nan 8.280 nan 0.000 0.508 25 G N -0.095 108.719 108.800 0.024 0.000 2.402 25 G HA2 -0.306 3.658 3.960 0.006 0.000 0.216 25 G HA3 -0.306 3.658 3.960 0.006 0.000 0.216 25 G C 1.567 176.431 174.900 -0.060 0.000 1.162 25 G CA 0.739 45.830 45.100 -0.016 0.000 0.777 25 G HN 0.432 nan 8.290 nan 0.000 0.539 26 Q N 0.193 119.953 119.800 -0.067 0.000 2.061 26 Q HA -0.162 4.182 4.340 0.006 0.000 0.204 26 Q C 2.375 178.301 176.000 -0.124 0.000 0.984 26 Q CA 1.779 57.522 55.803 -0.100 0.000 0.846 26 Q CB -0.210 28.480 28.738 -0.081 0.000 0.902 26 Q HN 0.624 nan 8.270 nan 0.000 0.421 27 E N -0.478 119.657 120.200 -0.107 0.000 2.150 27 E HA -0.141 4.213 4.350 0.006 0.000 0.193 27 E C 2.116 178.667 176.600 -0.082 0.000 0.985 27 E CA 1.161 57.502 56.400 -0.098 0.000 0.814 27 E CB 0.129 29.760 29.700 -0.115 0.000 0.752 27 E HN 0.220 nan 8.360 nan 0.000 0.466 28 V N 1.557 121.428 119.914 -0.072 0.000 2.295 28 V HA -0.253 3.871 4.120 0.006 0.000 0.246 28 V C 2.286 178.282 176.094 -0.165 0.000 1.049 28 V CA 1.471 63.737 62.300 -0.057 0.000 1.024 28 V CB -0.367 31.447 31.823 -0.014 0.000 0.648 28 V HN 0.269 nan 8.190 nan 0.000 0.447 29 L N -0.841 120.216 121.223 -0.277 0.000 2.093 29 L HA -0.125 4.218 4.340 0.006 0.000 0.208 29 L C 2.328 178.768 176.870 -0.717 0.000 1.085 29 L CA 1.451 55.913 54.840 -0.631 0.000 0.755 29 L CB -0.442 41.212 42.059 -0.675 0.000 0.904 29 L HN 0.274 nan 8.230 nan 0.000 0.435 30 I N -0.327 120.034 120.570 -0.348 0.000 2.226 30 I HA -0.277 3.897 4.170 0.006 0.000 0.245 30 I C 2.792 178.831 176.117 -0.131 0.000 1.100 30 I CA 0.896 62.087 61.300 -0.181 0.000 1.374 30 I CB -0.242 37.694 38.000 -0.107 0.000 1.057 30 I HN 0.227 nan 8.210 nan 0.000 0.413 31 R N 1.452 121.879 120.500 -0.121 0.000 2.081 31 R HA -0.187 4.157 4.340 0.006 0.000 0.235 31 R C 2.128 178.384 176.300 -0.073 0.000 1.131 31 R CA 1.570 57.619 56.100 -0.085 0.000 0.960 31 R CB -0.805 29.483 30.300 -0.020 0.000 0.856 31 R HN 0.243 nan 8.270 nan 0.000 0.436 32 L N -0.351 120.811 121.223 -0.102 0.000 1.994 32 L HA -0.069 4.275 4.340 0.006 0.000 0.208 32 L C 1.827 178.756 176.870 0.100 0.000 1.071 32 L CA 1.838 56.675 54.840 -0.005 0.000 0.745 32 L CB -0.680 41.287 42.059 -0.154 0.000 0.892 32 L HN 0.145 nan 8.230 nan 0.000 0.431 33 F N -0.174 119.767 119.950 -0.014 0.000 2.186 33 F HA -0.106 4.426 4.527 0.008 0.000 0.299 33 F C 2.721 178.471 175.800 -0.082 0.000 1.090 33 F CA 1.409 59.382 58.000 -0.044 0.000 1.307 33 F CB -1.940 37.002 39.000 -0.098 0.000 1.019 33 F HN 0.321 nan 8.300 nan 0.000 0.489 34 T N -2.796 111.803 114.554 0.075 0.000 2.896 34 T HA 0.039 4.393 4.350 0.006 0.000 0.263 34 T C 2.351 176.964 174.700 -0.145 0.000 1.050 34 T CA 1.095 63.174 62.100 -0.035 0.000 1.140 34 T CB -1.027 67.808 68.868 -0.055 0.000 0.877 34 T HN 0.238 nan 8.240 nan 0.000 0.457 35 G N 0.583 109.241 108.800 -0.237 0.000 2.421 35 G HA2 -0.023 3.941 3.960 0.006 0.000 0.217 35 G HA3 -0.023 3.941 3.960 0.006 0.000 0.217 35 G C 0.657 175.018 174.900 -0.898 0.000 1.143 35 G CA 0.188 44.946 45.100 -0.570 0.000 0.784 35 G HN 0.694 nan 8.290 nan 0.000 0.541 36 H N -0.422 118.540 119.070 -0.179 0.000 2.488 36 H HA 0.208 4.767 4.556 0.006 0.000 0.237 36 H C -2.075 173.212 175.328 -0.068 0.000 1.395 36 H CA -1.364 54.557 56.048 -0.212 0.000 1.491 36 H CB 1.776 31.282 29.762 -0.427 0.000 1.567 36 H HN 0.108 nan 8.280 nan 0.000 0.508 37 P HA -0.209 nan 4.420 nan 0.000 0.219 37 P C 1.813 179.137 177.300 0.041 0.000 1.146 37 P CA 1.172 64.286 63.100 0.024 0.000 0.808 37 P CB 0.405 32.101 31.700 -0.006 0.000 0.779 38 E N -0.009 120.227 120.200 0.060 0.000 2.204 38 E HA -0.187 4.166 4.350 0.006 0.000 0.195 38 E C 1.438 178.078 176.600 0.067 0.000 0.990 38 E CA 2.066 58.520 56.400 0.089 0.000 0.821 38 E CB -1.615 28.183 29.700 0.163 0.000 0.750 38 E HN 0.328 nan 8.360 nan 0.000 0.477 39 T N -0.387 114.162 114.554 -0.009 0.000 2.867 39 T HA -0.106 4.248 4.350 0.006 0.000 0.268 39 T C 2.018 176.889 174.700 0.285 0.000 1.057 39 T CA 0.917 63.049 62.100 0.054 0.000 1.136 39 T CB -0.426 68.514 68.868 0.121 0.000 0.874 39 T HN 0.120 nan 8.240 nan 0.000 0.466 40 L N 1.387 122.655 121.223 0.076 0.000 2.127 40 L HA -0.007 4.337 4.340 0.006 0.000 0.211 40 L C 2.379 179.265 176.870 0.027 0.000 1.089 40 L CA 1.704 56.399 54.840 -0.242 0.000 0.757 40 L CB -0.614 41.215 42.059 -0.384 0.000 0.899 40 L HN 0.158 nan 8.230 nan 0.000 0.434 41 E N -0.406 119.841 120.200 0.077 0.000 2.347 41 E HA -0.130 4.224 4.350 0.006 0.000 0.196 41 E C 1.807 178.474 176.600 0.111 0.000 1.008 41 E CA 0.403 56.856 56.400 0.087 0.000 0.852 41 E CB -0.118 29.635 29.700 0.089 0.000 0.783 41 E HN 0.448 nan 8.360 nan 0.000 0.505 42 K N -0.124 120.369 120.400 0.155 0.000 2.432 42 K HA 0.044 4.368 4.320 0.006 0.000 0.196 42 K C 0.182 176.702 176.600 -0.133 0.000 1.038 42 K CA 0.172 56.486 56.287 0.045 0.000 0.986 42 K CB -0.008 32.542 32.500 0.083 0.000 0.782 42 K HN 0.077 nan 8.250 nan 0.000 0.485 43 F N 1.543 121.503 119.950 0.017 0.000 2.293 43 F HA 0.142 4.673 4.527 0.007 0.000 0.370 43 F C 0.984 176.716 175.800 -0.113 0.000 1.090 43 F CA -0.696 57.263 58.000 -0.069 0.000 1.133 43 F CB 1.131 40.148 39.000 0.028 0.000 1.360 43 F HN -0.154 nan 8.300 nan 0.000 0.489 44 D N 1.586 121.997 120.400 0.020 0.000 2.190 44 D HA -0.203 4.441 4.640 0.006 0.000 0.200 44 D C 2.040 178.326 176.300 -0.022 0.000 0.992 44 D CA 1.354 55.354 54.000 -0.000 0.000 0.854 44 D CB 0.108 40.894 40.800 -0.023 0.000 0.936 44 D HN 0.554 nan 8.370 nan 0.000 0.462 45 K N -0.560 119.754 120.400 -0.143 0.000 2.487 45 K HA -0.011 4.313 4.320 0.006 0.000 0.192 45 K C 0.614 177.064 176.600 -0.251 0.000 1.027 45 K CA 0.538 56.667 56.287 -0.264 0.000 1.054 45 K CB 0.031 32.252 32.500 -0.464 0.000 0.824 45 K HN 0.027 nan 8.250 nan 0.000 0.510 46 F N 1.218 121.202 119.950 0.058 0.000 2.706 46 F HA 0.368 4.900 4.527 0.008 0.000 0.313 46 F C 1.249 176.886 175.800 -0.272 0.000 1.096 46 F CA -0.866 57.029 58.000 -0.176 0.000 1.219 46 F CB 0.541 39.300 39.000 -0.402 0.000 1.051 46 F HN -0.138 nan 8.300 nan 0.000 0.568 47 K N 0.347 120.780 120.400 0.055 0.000 2.280 47 K HA -0.161 4.163 4.320 0.006 0.000 0.202 47 K C 1.927 178.524 176.600 -0.005 0.000 1.047 47 K CA 1.399 57.690 56.287 0.007 0.000 0.942 47 K CB -0.324 32.204 32.500 0.047 0.000 0.739 47 K HN 0.451 nan 8.250 nan 0.000 0.457 48 H N 0.025 119.104 119.070 0.016 0.000 2.547 48 H HA 0.032 4.592 4.556 0.007 0.000 0.272 48 H C 0.388 175.724 175.328 0.013 0.000 0.989 48 H CA 0.135 56.191 56.048 0.014 0.000 1.214 48 H CB -0.415 29.359 29.762 0.020 0.000 1.389 48 H HN 0.050 nan 8.280 nan 0.000 0.577 49 L N 2.572 123.467 121.223 -0.547 0.000 2.454 49 L HA 0.080 4.424 4.340 0.006 0.000 0.284 49 L C 0.880 177.647 176.870 -0.172 0.000 1.139 49 L CA -0.078 54.542 54.840 -0.367 0.000 0.911 49 L CB 0.588 42.416 42.059 -0.385 0.000 1.262 49 L HN 0.027 nan 8.230 nan 0.000 0.453 50 K N 1.347 121.692 120.400 -0.091 0.000 2.374 50 K HA 0.148 4.472 4.320 0.006 0.000 0.196 50 K C 0.566 177.140 176.600 -0.044 0.000 1.023 50 K CA 0.181 56.436 56.287 -0.053 0.000 1.103 50 K CB 0.676 33.163 32.500 -0.021 0.000 0.848 50 K HN 0.688 nan 8.250 nan 0.000 0.528 51 T N -3.741 110.784 114.554 -0.048 0.000 2.883 51 T HA 0.235 4.589 4.350 0.006 0.000 0.301 51 T C 0.822 175.497 174.700 -0.041 0.000 1.158 51 T CA -0.803 61.275 62.100 -0.037 0.000 1.007 51 T CB 2.400 71.254 68.868 -0.024 0.000 1.186 51 T HN -0.005 nan 8.240 nan 0.000 0.499 52 E N 0.584 120.763 120.200 -0.034 0.000 2.150 52 E HA -0.073 4.281 4.350 0.006 0.000 0.193 52 E C 2.201 178.781 176.600 -0.033 0.000 0.985 52 E CA 1.243 57.623 56.400 -0.034 0.000 0.814 52 E CB -0.437 29.244 29.700 -0.032 0.000 0.752 52 E HN 0.766 nan 8.360 nan 0.000 0.466 53 A N 1.172 123.976 122.820 -0.027 0.000 1.908 53 A HA -0.245 4.078 4.320 0.006 0.000 0.218 53 A C 1.910 179.483 177.584 -0.018 0.000 1.181 53 A CA 1.742 53.766 52.037 -0.021 0.000 0.627 53 A CB -0.498 18.493 19.000 -0.015 0.000 0.818 53 A HN 0.333 nan 8.150 nan 0.000 0.445 54 E N -0.685 119.503 120.200 -0.020 0.000 2.077 54 E HA -0.170 4.183 4.350 0.006 0.000 0.193 54 E C 2.108 178.690 176.600 -0.031 0.000 0.989 54 E CA 1.397 57.789 56.400 -0.014 0.000 0.800 54 E CB -0.278 29.411 29.700 -0.019 0.000 0.746 54 E HN 0.675 nan 8.360 nan 0.000 0.452 55 M N 0.550 120.116 119.600 -0.057 0.000 2.086 55 M HA -0.187 4.297 4.480 0.006 0.000 0.261 55 M C 2.342 178.606 176.300 -0.060 0.000 1.067 55 M CA 1.314 56.570 55.300 -0.074 0.000 1.116 55 M CB -0.174 32.392 32.600 -0.057 0.000 1.348 55 M HN -0.131 nan 8.290 nan 0.000 0.407 56 K N 0.802 121.176 120.400 -0.045 0.000 2.147 56 K HA -0.030 4.294 4.320 0.006 0.000 0.205 56 K C 1.624 178.210 176.600 -0.024 0.000 1.049 56 K CA 1.561 57.824 56.287 -0.040 0.000 0.936 56 K CB -0.272 32.206 32.500 -0.037 0.000 0.722 56 K HN 0.293 nan 8.250 nan 0.000 0.446 57 A N -0.343 122.471 122.820 -0.010 0.000 2.208 57 A HA 0.094 4.418 4.320 0.006 0.000 0.209 57 A C 0.799 178.400 177.584 0.027 0.000 1.161 57 A CA 0.339 52.381 52.037 0.008 0.000 0.782 57 A CB -0.220 18.788 19.000 0.014 0.000 0.816 57 A HN 0.223 nan 8.150 nan 0.000 0.477 58 S N 0.558 116.274 115.700 0.027 0.000 2.422 58 S HA 0.185 4.659 4.470 0.006 0.000 0.283 58 S C 0.773 175.413 174.600 0.067 0.000 1.163 58 S CA -0.489 57.754 58.200 0.070 0.000 1.054 58 S CB 0.236 63.480 63.200 0.073 0.000 0.967 58 S HN 0.403 nan 8.310 nan 0.000 0.499 59 E N 3.653 123.903 120.200 0.084 0.000 2.285 59 E HA -0.087 4.267 4.350 0.006 0.000 0.194 59 E C 1.047 177.718 176.600 0.118 0.000 0.997 59 E CA 0.680 57.127 56.400 0.077 0.000 0.845 59 E CB -0.070 29.667 29.700 0.063 0.000 0.782 59 E HN 0.802 nan 8.360 nan 0.000 0.491 60 D N 0.250 120.758 120.400 0.179 0.000 2.183 60 D HA -0.105 4.539 4.640 0.006 0.000 0.203 60 D C 1.849 178.372 176.300 0.371 0.000 0.969 60 D CA 0.217 54.377 54.000 0.267 0.000 0.842 60 D CB 0.110 41.089 40.800 0.298 0.000 0.957 60 D HN 0.033 nan 8.370 nan 0.000 0.484 61 L N 0.830 122.197 121.223 0.240 0.000 2.056 61 L HA -0.049 4.295 4.340 0.006 0.000 0.207 61 L C 1.911 178.788 176.870 0.012 0.000 1.078 61 L CA 1.748 56.542 54.840 -0.076 0.000 0.749 61 L CB -0.426 41.413 42.059 -0.367 0.000 0.901 61 L HN -0.111 nan 8.230 nan 0.000 0.433 62 K N -0.466 119.952 120.400 0.030 0.000 2.026 62 K HA -0.247 4.077 4.320 0.006 0.000 0.208 62 K C 2.198 178.839 176.600 0.068 0.000 1.048 62 K CA 1.786 58.088 56.287 0.025 0.000 0.929 62 K CB -0.232 32.279 32.500 0.018 0.000 0.713 62 K HN 0.283 nan 8.250 nan 0.000 0.439 63 K N 0.376 120.846 120.400 0.116 0.000 2.032 63 K HA -0.269 4.055 4.320 0.006 0.000 0.209 63 K C 2.160 178.861 176.600 0.167 0.000 1.048 63 K CA 1.909 58.276 56.287 0.133 0.000 0.927 63 K CB -0.198 32.395 32.500 0.156 0.000 0.712 63 K HN 0.178 nan 8.250 nan 0.000 0.441 64 H N -0.509 118.665 119.070 0.174 0.000 2.387 64 H HA -0.005 4.555 4.556 0.006 0.000 0.299 64 H C 1.829 177.239 175.328 0.137 0.000 1.090 64 H CA 1.957 58.131 56.048 0.210 0.000 1.332 64 H CB -0.476 29.511 29.762 0.375 0.000 1.386 64 H HN 0.405 nan 8.280 nan 0.000 0.516 65 G N -1.226 107.605 108.800 0.051 0.000 2.442 65 G HA2 -0.280 3.684 3.960 0.006 0.000 0.219 65 G HA3 -0.280 3.684 3.960 0.006 0.000 0.219 65 G C 1.774 176.657 174.900 -0.028 0.000 1.141 65 G CA 1.325 46.411 45.100 -0.023 0.000 0.763 65 G HN 0.443 nan 8.290 nan 0.000 0.554 66 T N 0.663 115.215 114.554 -0.004 0.000 2.746 66 T HA -0.094 4.260 4.350 0.006 0.000 0.267 66 T C 2.565 177.264 174.700 -0.002 0.000 1.039 66 T CA 1.167 63.270 62.100 0.005 0.000 1.142 66 T CB -0.230 68.652 68.868 0.022 0.000 0.866 66 T HN 0.066 nan 8.240 nan 0.000 0.444 67 V N 1.202 121.095 119.914 -0.035 0.000 2.343 67 V HA -0.152 3.972 4.120 0.006 0.000 0.247 67 V C 2.631 178.690 176.094 -0.057 0.000 1.051 67 V CA 1.350 63.624 62.300 -0.044 0.000 1.036 67 V CB -0.667 31.119 31.823 -0.062 0.000 0.654 67 V HN 0.310 nan 8.190 nan 0.000 0.451 68 V N -0.274 119.560 119.914 -0.133 0.000 2.261 68 V HA -0.237 3.887 4.120 0.006 0.000 0.246 68 V C 2.245 178.358 176.094 0.032 0.000 1.047 68 V CA 2.014 64.288 62.300 -0.043 0.000 1.015 68 V CB -0.484 31.320 31.823 -0.031 0.000 0.642 68 V HN 0.440 nan 8.190 nan 0.000 0.446 69 L N -0.530 120.729 121.223 0.059 0.000 2.217 69 L HA -0.112 4.232 4.340 0.006 0.000 0.211 69 L C 2.553 179.566 176.870 0.238 0.000 1.107 69 L CA 1.436 56.382 54.840 0.177 0.000 0.783 69 L CB -0.918 41.220 42.059 0.131 0.000 0.919 69 L HN 0.372 nan 8.230 nan 0.000 0.442 70 T N 0.147 114.779 114.554 0.129 0.000 2.777 70 T HA -0.135 4.219 4.350 0.006 0.000 0.266 70 T C 2.067 176.811 174.700 0.074 0.000 1.040 70 T CA 1.337 63.510 62.100 0.121 0.000 1.141 70 T CB -0.108 68.803 68.868 0.073 0.000 0.868 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 A N 1.306 124.153 122.820 0.044 0.000 1.877 71 A HA 0.001 4.325 4.320 0.006 0.000 0.216 71 A C 2.234 179.782 177.584 -0.059 0.000 1.186 71 A CA 1.255 53.301 52.037 0.015 0.000 0.620 71 A CB -0.822 18.203 19.000 0.042 0.000 0.822 71 A HN 0.402 nan 8.150 nan 0.000 0.443 72 L N 0.241 121.401 121.223 -0.105 0.000 2.046 72 L HA -0.020 4.324 4.340 0.006 0.000 0.208 72 L C 2.391 178.982 176.870 -0.466 0.000 1.077 72 L CA 2.347 56.992 54.840 -0.325 0.000 0.747 72 L CB -1.141 40.715 42.059 -0.339 0.000 0.896 72 L HN 0.304 nan 8.230 nan 0.000 0.432 73 G N -1.012 107.579 108.800 -0.348 0.000 2.440 73 G HA2 -0.250 3.713 3.960 0.006 0.000 0.218 73 G HA3 -0.250 3.713 3.960 0.006 0.000 0.218 73 G C 1.527 176.224 174.900 -0.338 0.000 1.154 73 G CA 0.646 45.415 45.100 -0.551 0.000 0.767 73 G HN 0.606 nan 8.290 nan 0.000 0.552 74 G N 0.890 109.601 108.800 -0.148 0.000 2.418 74 G HA2 -0.158 3.806 3.960 0.006 0.000 0.217 74 G HA3 -0.158 3.806 3.960 0.006 0.000 0.217 74 G C 1.779 176.606 174.900 -0.120 0.000 1.158 74 G CA 0.810 45.852 45.100 -0.096 0.000 0.771 74 G HN 0.451 nan 8.290 nan 0.000 0.545 75 I N 0.312 120.795 120.570 -0.144 0.000 2.179 75 I HA -0.117 4.056 4.170 0.006 0.000 0.242 75 I C 2.696 178.744 176.117 -0.114 0.000 1.088 75 I CA 0.686 61.929 61.300 -0.095 0.000 1.357 75 I CB -0.176 37.754 38.000 -0.116 0.000 1.051 75 I HN 0.120 nan 8.210 nan 0.000 0.409 76 L N 0.382 121.444 121.223 -0.268 0.000 2.083 76 L HA -0.217 4.127 4.340 0.006 0.000 0.209 76 L C 2.339 179.054 176.870 -0.258 0.000 1.083 76 L CA 1.438 56.137 54.840 -0.235 0.000 0.752 76 L CB -0.561 41.215 42.059 -0.472 0.000 0.899 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 K N -0.258 119.985 120.400 -0.261 0.000 2.362 77 K HA -0.104 4.220 4.320 0.006 0.000 0.200 77 K C 1.739 178.203 176.600 -0.227 0.000 1.046 77 K CA 0.576 56.738 56.287 -0.208 0.000 0.952 77 K CB 0.080 32.496 32.500 -0.140 0.000 0.753 77 K HN 0.108 nan 8.250 nan 0.000 0.466 78 K N 0.874 121.141 120.400 -0.222 0.000 2.418 78 K HA 0.018 4.342 4.320 0.006 0.000 0.195 78 K C -0.044 176.317 176.600 -0.398 0.000 1.035 78 K CA 0.346 56.513 56.287 -0.200 0.000 1.003 78 K CB 0.180 32.641 32.500 -0.064 0.000 0.793 78 K HN 0.089 nan 8.250 nan 0.000 0.494 79 K N 0.046 119.950 120.400 -0.827 0.000 3.148 79 K HA -0.253 4.071 4.320 0.006 0.000 0.267 79 K C 0.662 176.555 176.600 -1.177 0.000 0.996 79 K CA 0.311 55.460 56.287 -1.897 0.000 0.737 79 K CB -1.911 29.636 32.500 -1.589 0.000 1.308 79 K HN 0.516 nan 8.250 nan 0.000 0.470 80 G N -0.045 108.364 108.800 -0.651 0.000 2.258 80 G HA2 -0.289 3.675 3.960 0.006 0.000 0.233 80 G HA3 -0.289 3.675 3.960 0.006 0.000 0.233 80 G C -0.041 174.315 174.900 -0.907 0.000 1.006 80 G CA 0.221 44.986 45.100 -0.558 0.000 0.620 80 G HN 0.566 nan 8.290 nan 0.000 0.511 81 H N 1.569 120.384 119.070 -0.424 0.000 2.640 81 H HA 0.259 4.819 4.556 0.006 0.000 0.220 81 H C 1.179 176.409 175.328 -0.163 0.000 1.852 81 H CA 0.797 56.680 56.048 -0.275 0.000 1.275 81 H CB -0.784 28.864 29.762 -0.191 0.000 1.675 81 H HN 0.860 nan 8.280 nan 0.000 0.523 82 H N -0.835 118.241 119.070 0.010 0.000 2.662 82 H HA 0.102 4.662 4.556 0.006 0.000 0.268 82 H C 1.264 176.603 175.328 0.019 0.000 1.152 82 H CA -0.111 55.941 56.048 0.008 0.000 1.072 82 H CB 0.693 30.458 29.762 0.005 0.000 1.660 82 H HN 0.232 nan 8.280 nan 0.000 0.584 83 E N 2.719 123.044 120.200 0.208 0.000 2.070 83 E HA -0.201 4.153 4.350 0.006 0.000 0.197 83 E C 2.322 178.983 176.600 0.101 0.000 1.004 83 E CA 2.181 58.672 56.400 0.153 0.000 0.805 83 E CB -0.249 29.503 29.700 0.086 0.000 0.744 83 E HN 0.524 nan 8.360 nan 0.000 0.451 84 A N -0.045 122.823 122.820 0.080 0.000 1.969 84 A HA -0.142 4.182 4.320 0.006 0.000 0.218 84 A C 2.013 179.629 177.584 0.053 0.000 1.169 84 A CA 1.728 53.797 52.037 0.054 0.000 0.635 84 A CB -0.504 18.520 19.000 0.039 0.000 0.810 84 A HN 0.294 nan 8.150 nan 0.000 0.445 85 E N -0.882 119.358 120.200 0.066 0.000 2.112 85 E HA -0.019 4.335 4.350 0.006 0.000 0.190 85 E C 1.814 178.438 176.600 0.040 0.000 0.979 85 E CA 0.644 57.076 56.400 0.052 0.000 0.814 85 E CB -0.181 29.552 29.700 0.054 0.000 0.762 85 E HN 0.440 nan 8.360 nan 0.000 0.460 86 L N 0.982 122.222 121.223 0.029 0.000 2.127 86 L HA 0.023 4.366 4.340 0.006 0.000 0.203 86 L C 2.005 178.867 176.870 -0.015 0.000 1.080 86 L CA 1.671 56.492 54.840 -0.032 0.000 0.768 86 L CB -0.408 41.567 42.059 -0.140 0.000 0.924 86 L HN -0.055 nan 8.230 nan 0.000 0.444 87 K N -0.011 120.399 120.400 0.016 0.000 2.034 87 K HA -0.178 4.145 4.320 0.006 0.000 0.214 87 K C -0.621 175.994 176.600 0.026 0.000 1.051 87 K CA 2.182 58.481 56.287 0.020 0.000 0.931 87 K CB -1.116 31.401 32.500 0.029 0.000 0.715 87 K HN 0.292 nan 8.250 nan 0.000 0.446 88 P HA -0.159 nan 4.420 nan 0.000 0.218 88 P C 1.521 178.866 177.300 0.076 0.000 1.149 88 P CA 1.317 64.444 63.100 0.045 0.000 0.817 88 P CB -0.045 31.684 31.700 0.048 0.000 0.785 89 L N -0.595 120.677 121.223 0.080 0.000 2.072 89 L HA -0.086 4.258 4.340 0.006 0.000 0.205 89 L C 2.790 179.734 176.870 0.123 0.000 1.079 89 L CA 1.439 56.352 54.840 0.122 0.000 0.752 89 L CB -1.152 40.932 42.059 0.041 0.000 0.906 89 L HN -0.066 nan 8.230 nan 0.000 0.436 90 A N -0.396 122.448 122.820 0.040 0.000 1.902 90 A HA -0.248 4.076 4.320 0.006 0.000 0.217 90 A C 2.208 179.893 177.584 0.168 0.000 1.181 90 A CA 1.577 53.674 52.037 0.100 0.000 0.623 90 A CB -0.430 18.584 19.000 0.022 0.000 0.818 90 A HN 0.490 nan 8.150 nan 0.000 0.443 91 Q N -0.124 119.717 119.800 0.068 0.000 2.123 91 Q HA -0.115 4.229 4.340 0.006 0.000 0.199 91 Q C 2.473 178.422 176.000 -0.085 0.000 0.966 91 Q CA 1.659 57.452 55.803 -0.017 0.000 0.845 91 Q CB -0.261 28.465 28.738 -0.020 0.000 0.907 91 Q HN 0.854 nan 8.270 nan 0.000 0.439 92 S N -0.003 115.684 115.700 -0.021 0.000 2.383 92 S HA -0.167 4.307 4.470 0.006 0.000 0.227 92 S C 1.530 175.937 174.600 -0.322 0.000 1.026 92 S CA 1.119 59.213 58.200 -0.176 0.000 0.981 92 S CB -0.357 62.806 63.200 -0.062 0.000 0.818 92 S HN 0.394 nan 8.310 nan 0.000 0.472 93 H N 1.588 120.605 119.070 -0.088 0.000 2.462 93 H HA 0.427 4.987 4.556 0.006 0.000 0.292 93 H C 2.381 177.528 175.328 -0.302 0.000 1.049 93 H CA 1.035 57.092 56.048 0.014 0.000 1.334 93 H CB -0.461 29.433 29.762 0.219 0.000 1.404 93 H HN 0.586 nan 8.280 nan 0.000 0.544 94 A N -0.081 122.444 122.820 -0.492 0.000 1.861 94 A HA -0.114 4.210 4.320 0.006 0.000 0.212 94 A C 2.460 179.366 177.584 -1.131 0.000 1.199 94 A CA 1.805 52.966 52.037 -1.460 0.000 0.613 94 A CB -0.810 17.388 19.000 -1.336 0.000 0.846 94 A HN 0.534 nan 8.150 nan 0.000 0.446 95 T N -2.542 111.648 114.554 -0.606 0.000 2.894 95 T HA 0.027 4.380 4.350 0.006 0.000 0.258 95 T C 1.907 176.402 174.700 -0.342 0.000 1.043 95 T CA 1.505 63.363 62.100 -0.403 0.000 1.141 95 T CB -0.084 68.627 68.868 -0.262 0.000 0.873 95 T HN 0.401 nan 8.240 nan 0.000 0.449 96 K N -0.367 119.779 120.400 -0.422 0.000 2.141 96 K HA 0.032 4.356 4.320 0.006 0.000 0.202 96 K C 2.322 178.714 176.600 -0.345 0.000 1.045 96 K CA 0.480 56.518 56.287 -0.414 0.000 0.971 96 K CB 0.094 32.259 32.500 -0.558 0.000 0.795 96 K HN 0.364 nan 8.250 nan 0.000 0.459 97 H N 1.195 120.109 119.070 -0.259 0.000 2.525 97 H HA 0.141 4.701 4.556 0.007 0.000 0.275 97 H C -0.086 175.138 175.328 -0.174 0.000 0.984 97 H CA 0.541 56.434 56.048 -0.258 0.000 1.264 97 H CB 0.442 29.962 29.762 -0.404 0.000 1.432 97 H HN 0.077 nan 8.280 nan 0.000 0.549 98 K N 0.572 120.887 120.400 -0.143 0.000 3.244 98 K HA -0.131 4.193 4.320 0.006 0.000 0.270 98 K C -0.642 176.074 176.600 0.193 0.000 1.016 98 K CA 0.243 56.520 56.287 -0.016 0.000 0.754 98 K CB -2.136 30.421 32.500 0.095 0.000 1.326 98 K HN 0.245 nan 8.250 nan 0.000 0.465 99 I N 1.675 122.343 120.570 0.164 0.000 2.291 99 I HA 0.196 4.370 4.170 0.006 0.000 0.290 99 I C -1.807 174.524 176.117 0.356 0.000 1.050 99 I CA -2.832 58.625 61.300 0.262 0.000 1.245 99 I CB 0.445 38.674 38.000 0.381 0.000 1.405 99 I HN -0.094 nan 8.210 nan 0.000 0.478 100 P HA 0.188 nan 4.420 nan 0.000 0.268 100 P C 1.361 178.688 177.300 0.046 0.000 1.208 100 P CA -0.076 62.979 63.100 -0.075 0.000 0.777 100 P CB 1.105 32.507 31.700 -0.498 0.000 0.875 101 I N 0.722 121.383 120.570 0.151 0.000 2.423 101 I HA -0.289 3.884 4.170 0.006 0.000 0.254 101 I C 2.243 178.291 176.117 -0.116 0.000 1.151 101 I CA 1.496 62.794 61.300 -0.004 0.000 1.421 101 I CB -0.459 37.500 38.000 -0.069 0.000 1.079 101 I HN 0.380 nan 8.210 nan 0.000 0.431 102 K N 0.874 121.152 120.400 -0.202 0.000 2.113 102 K HA -0.227 4.096 4.320 0.006 0.000 0.208 102 K C 1.942 178.224 176.600 -0.529 0.000 1.047 102 K CA 1.875 57.933 56.287 -0.382 0.000 0.928 102 K CB -0.350 31.924 32.500 -0.377 0.000 0.716 102 K HN 0.250 nan 8.250 nan 0.000 0.446 103 Y N -0.030 120.044 120.300 -0.377 0.000 2.373 103 Y HA -0.055 4.499 4.550 0.007 0.000 0.293 103 Y C 1.907 177.799 175.900 -0.014 0.000 1.129 103 Y CA 0.325 58.320 58.100 -0.175 0.000 1.226 103 Y CB -0.384 38.157 38.460 0.135 0.000 1.000 103 Y HN 0.002 nan 8.280 nan 0.000 0.549 104 L N 0.205 121.505 121.223 0.128 0.000 2.141 104 L HA -0.164 4.180 4.340 0.006 0.000 0.209 104 L C 2.334 179.259 176.870 0.092 0.000 1.094 104 L CA 1.549 56.459 54.840 0.117 0.000 0.763 104 L CB -1.069 40.988 42.059 -0.004 0.000 0.908 104 L HN 0.316 nan 8.230 nan 0.000 0.437 105 E N -0.087 120.103 120.200 -0.017 0.000 2.051 105 E HA -0.238 4.116 4.350 0.006 0.000 0.192 105 E C 2.282 178.969 176.600 0.145 0.000 0.991 105 E CA 1.174 57.582 56.400 0.013 0.000 0.799 105 E CB -0.022 29.625 29.700 -0.088 0.000 0.748 105 E HN 0.250 nan 8.360 nan 0.000 0.449 106 F N 1.161 121.124 119.950 0.022 0.000 2.095 106 F HA -0.181 4.350 4.527 0.007 0.000 0.298 106 F C 2.451 178.272 175.800 0.035 0.000 1.104 106 F CA 0.865 58.816 58.000 -0.082 0.000 1.232 106 F CB -0.846 37.925 39.000 -0.382 0.000 0.987 106 F HN 0.135 nan 8.300 nan 0.000 0.475 107 I N -1.011 119.725 120.570 0.277 0.000 2.546 107 I HA -0.242 3.932 4.170 0.006 0.000 0.255 107 I C 2.223 178.452 176.117 0.187 0.000 1.163 107 I CA 0.813 62.239 61.300 0.211 0.000 1.457 107 I CB -0.193 37.936 38.000 0.215 0.000 1.092 107 I HN 0.015 nan 8.210 nan 0.000 0.434 108 S N 0.690 116.507 115.700 0.196 0.000 2.356 108 S HA -0.198 4.276 4.470 0.006 0.000 0.223 108 S C 1.526 176.233 174.600 0.179 0.000 1.032 108 S CA 1.563 59.869 58.200 0.176 0.000 1.005 108 S CB -0.323 62.981 63.200 0.173 0.000 0.867 108 S HN 0.494 nan 8.310 nan 0.000 0.449 109 D N 1.678 122.196 120.400 0.197 0.000 2.144 109 D HA 0.007 4.651 4.640 0.006 0.000 0.199 109 D C 2.097 178.526 176.300 0.216 0.000 0.984 109 D CA 1.141 55.265 54.000 0.207 0.000 0.834 109 D CB -0.456 40.476 40.800 0.221 0.000 0.955 109 D HN 0.377 nan 8.370 nan 0.000 0.465 110 A N 0.594 123.531 122.820 0.196 0.000 1.933 110 A HA -0.141 4.183 4.320 0.006 0.000 0.218 110 A C 2.353 180.045 177.584 0.180 0.000 1.175 110 A CA 0.846 52.989 52.037 0.177 0.000 0.628 110 A CB -0.669 18.403 19.000 0.121 0.000 0.814 110 A HN 0.205 nan 8.150 nan 0.000 0.444 111 I N -0.051 120.610 120.570 0.152 0.000 2.226 111 I HA -0.233 3.941 4.170 0.006 0.000 0.245 111 I C 2.137 178.323 176.117 0.116 0.000 1.100 111 I CA 0.857 62.228 61.300 0.120 0.000 1.374 111 I CB -0.243 37.828 38.000 0.120 0.000 1.057 111 I HN 0.250 nan 8.210 nan 0.000 0.413 112 I N 0.317 121.002 120.570 0.191 0.000 2.226 112 I HA -0.313 3.861 4.170 0.006 0.000 0.245 112 I C 2.615 178.914 176.117 0.302 0.000 1.100 112 I CA 1.856 63.325 61.300 0.280 0.000 1.374 112 I CB -1.620 36.579 38.000 0.332 0.000 1.057 112 I HN 0.355 nan 8.210 nan 0.000 0.413 113 H N 1.127 120.321 119.070 0.205 0.000 2.319 113 H HA -0.116 4.446 4.556 0.010 0.000 0.299 113 H C 2.167 177.576 175.328 0.135 0.000 1.092 113 H CA 2.101 58.260 56.048 0.186 0.000 1.302 113 H CB -0.178 29.653 29.762 0.114 0.000 1.373 113 H HN 0.023 nan 8.280 nan 0.000 0.497 114 V N 0.625 120.545 119.914 0.010 0.000 2.407 114 V HA -0.226 3.898 4.120 0.006 0.000 0.248 114 V C 2.685 178.714 176.094 -0.108 0.000 1.055 114 V CA 1.717 63.970 62.300 -0.078 0.000 1.049 114 V CB -0.596 31.235 31.823 0.012 0.000 0.662 114 V HN 0.407 nan 8.190 nan 0.000 0.455 115 L N -1.069 120.081 121.223 -0.122 0.000 2.046 115 L HA -0.176 4.168 4.340 0.006 0.000 0.208 115 L C 2.662 179.446 176.870 -0.145 0.000 1.077 115 L CA 1.508 56.188 54.840 -0.267 0.000 0.747 115 L CB -0.802 40.688 42.059 -0.948 0.000 0.896 115 L HN 0.397 nan 8.230 nan 0.000 0.432 116 H N -0.888 118.199 119.070 0.028 0.000 2.389 116 H HA -0.064 4.492 4.556 0.001 0.000 0.299 116 H C 2.571 177.860 175.328 -0.066 0.000 1.081 116 H CA 1.538 57.646 56.048 0.099 0.000 1.345 116 H CB 0.071 29.906 29.762 0.121 0.000 1.393 116 H HN 0.268 nan 8.280 nan 0.000 0.520 117 S N 0.392 116.022 115.700 -0.116 0.000 2.383 117 S HA -0.062 4.412 4.470 0.006 0.000 0.227 117 S C 1.957 176.447 174.600 -0.183 0.000 1.026 117 S CA 0.940 59.022 58.200 -0.197 0.000 0.981 117 S CB 0.138 63.125 63.200 -0.356 0.000 0.818 117 S HN 0.418 nan 8.310 nan 0.000 0.472 118 K N 0.096 120.343 120.400 -0.256 0.000 2.314 118 K HA 0.083 4.406 4.320 0.006 0.000 0.198 118 K C 0.042 176.228 176.600 -0.690 0.000 1.045 118 K CA 0.656 56.647 56.287 -0.492 0.000 0.988 118 K CB 0.165 32.267 32.500 -0.664 0.000 0.783 118 K HN 0.423 nan 8.250 nan 0.000 0.484 119 H N 0.487 119.526 119.070 -0.052 0.000 2.616 119 H HA 0.185 4.743 4.556 0.004 0.000 0.229 119 H C -2.646 172.716 175.328 0.057 0.000 1.418 119 H CA -1.897 54.145 56.048 -0.010 0.000 1.248 119 H CB 0.479 30.221 29.762 -0.035 0.000 1.822 119 H HN 0.054 nan 8.280 nan 0.000 0.522 120 P HA 0.067 nan 4.420 nan 0.000 0.271 120 P C 1.190 178.569 177.300 0.131 0.000 1.220 120 P CA 1.012 64.192 63.100 0.133 0.000 0.768 120 P CB 1.208 32.941 31.700 0.055 0.000 0.848 121 G N 2.990 111.889 108.800 0.164 0.000 2.179 121 G HA2 -0.258 3.706 3.960 0.006 0.000 0.260 121 G HA3 -0.258 3.706 3.960 0.006 0.000 0.260 121 G C 0.489 175.467 174.900 0.130 0.000 0.977 121 G CA 0.498 45.671 45.100 0.121 0.000 0.641 121 G HN 0.571 nan 8.290 nan 0.000 0.533 122 D N -1.220 119.285 120.400 0.176 0.000 2.535 122 D HA 0.355 4.999 4.640 0.006 0.000 0.229 122 D C -0.255 176.171 176.300 0.209 0.000 1.238 122 D CA -0.500 53.593 54.000 0.156 0.000 0.824 122 D CB -0.005 40.880 40.800 0.140 0.000 1.045 122 D HN 0.135 nan 8.370 nan 0.000 0.500 123 F N 0.921 120.885 119.950 0.023 0.000 2.564 123 F HA 0.612 5.138 4.527 -0.002 0.000 0.361 123 F C 0.453 176.258 175.800 0.008 0.000 1.161 123 F CA -1.188 56.767 58.000 -0.075 0.000 1.198 123 F CB 0.331 39.151 39.000 -0.299 0.000 1.424 123 F HN -0.106 nan 8.300 nan 0.000 0.517 124 G N 1.930 110.722 108.800 -0.014 0.000 2.667 124 G HA2 0.375 4.338 3.960 0.006 0.000 0.250 124 G HA3 0.375 4.338 3.960 0.006 0.000 0.250 124 G C 0.849 175.631 174.900 -0.197 0.000 1.212 124 G CA -0.055 45.005 45.100 -0.067 0.000 0.874 124 G HN 0.818 nan 8.290 nan 0.000 0.561 125 A N 0.222 122.972 122.820 -0.117 0.000 1.902 125 A HA -0.094 4.230 4.320 0.006 0.000 0.217 125 A C 2.071 179.572 177.584 -0.139 0.000 1.181 125 A CA 2.292 54.251 52.037 -0.129 0.000 0.623 125 A CB -0.512 18.446 19.000 -0.070 0.000 0.818 125 A HN 0.706 nan 8.150 nan 0.000 0.443 126 D N 0.560 120.901 120.400 -0.099 0.000 2.117 126 D HA -0.039 4.605 4.640 0.006 0.000 0.197 126 D C 1.805 178.050 176.300 -0.093 0.000 0.987 126 D CA 1.587 55.540 54.000 -0.078 0.000 0.829 126 D CB -0.834 39.940 40.800 -0.044 0.000 0.961 126 D HN 0.385 nan 8.370 nan 0.000 0.460 127 A N 0.380 123.133 122.820 -0.112 0.000 1.898 127 A HA -0.228 4.096 4.320 0.006 0.000 0.216 127 A C 2.297 179.779 177.584 -0.170 0.000 1.181 127 A CA 1.852 53.855 52.037 -0.057 0.000 0.620 127 A CB -0.941 18.102 19.000 0.071 0.000 0.819 127 A HN 0.351 nan 8.150 nan 0.000 0.442 128 Q N -0.526 118.918 119.800 -0.593 0.000 2.084 128 Q HA -0.123 4.221 4.340 0.006 0.000 0.202 128 Q C 2.046 177.953 176.000 -0.154 0.000 0.978 128 Q CA 1.736 57.206 55.803 -0.554 0.000 0.844 128 Q CB -0.555 27.820 28.738 -0.606 0.000 0.898 128 Q HN 0.573 nan 8.270 nan 0.000 0.426 129 G N 0.308 109.027 108.800 -0.135 0.000 2.446 129 G HA2 -0.283 3.681 3.960 0.006 0.000 0.217 129 G HA3 -0.283 3.681 3.960 0.006 0.000 0.217 129 G C 1.442 176.298 174.900 -0.073 0.000 1.168 129 G CA 1.007 46.058 45.100 -0.080 0.000 0.771 129 G HN 0.513 nan 8.290 nan 0.000 0.551 130 A N 0.285 123.059 122.820 -0.076 0.000 1.873 130 A HA 0.086 4.410 4.320 0.006 0.000 0.215 130 A C 2.439 179.972 177.584 -0.084 0.000 1.186 130 A CA 1.866 53.839 52.037 -0.106 0.000 0.616 130 A CB -0.358 18.590 19.000 -0.087 0.000 0.823 130 A HN 0.283 nan 8.150 nan 0.000 0.442 131 M N -0.201 119.417 119.600 0.028 0.000 2.108 131 M HA -0.123 4.361 4.480 0.006 0.000 0.261 131 M C 2.197 178.532 176.300 0.059 0.000 1.066 131 M CA 2.047 57.403 55.300 0.093 0.000 1.107 131 M CB -1.725 31.040 32.600 0.274 0.000 1.356 131 M HN 0.472 nan 8.290 nan 0.000 0.406 132 T N 0.396 114.982 114.554 0.053 0.000 2.746 132 T HA -0.149 4.204 4.350 0.006 0.000 0.267 132 T C 1.899 176.600 174.700 0.003 0.000 1.039 132 T CA 1.255 63.383 62.100 0.046 0.000 1.142 132 T CB -0.089 68.803 68.868 0.038 0.000 0.866 132 T HN 0.380 nan 8.240 nan 0.000 0.444 133 K N 1.003 121.369 120.400 -0.056 0.000 2.063 133 K HA -0.024 4.300 4.320 0.006 0.000 0.208 133 K C 2.663 179.199 176.600 -0.106 0.000 1.048 133 K CA 1.270 57.498 56.287 -0.100 0.000 0.928 133 K CB -0.300 32.093 32.500 -0.179 0.000 0.713 133 K HN 0.289 nan 8.250 nan 0.000 0.442 134 A N 1.298 124.028 122.820 -0.150 0.000 1.902 134 A HA -0.123 4.201 4.320 0.006 0.000 0.217 134 A C 2.105 179.725 177.584 0.060 0.000 1.181 134 A CA 1.239 53.217 52.037 -0.098 0.000 0.623 134 A CB -0.564 18.373 19.000 -0.105 0.000 0.818 134 A HN 0.159 nan 8.150 nan 0.000 0.443 135 L N -0.882 120.375 121.223 0.056 0.000 2.093 135 L HA -0.161 4.183 4.340 0.006 0.000 0.208 135 L C 2.529 179.504 176.870 0.176 0.000 1.085 135 L CA 1.362 56.276 54.840 0.124 0.000 0.755 135 L CB -0.525 41.597 42.059 0.106 0.000 0.904 135 L HN 0.455 nan 8.230 nan 0.000 0.435 136 E N 0.038 120.296 120.200 0.098 0.000 2.072 136 E HA -0.249 4.105 4.350 0.006 0.000 0.191 136 E C 2.093 178.738 176.600 0.074 0.000 0.985 136 E CA 1.005 57.446 56.400 0.069 0.000 0.801 136 E CB -0.115 29.604 29.700 0.031 0.000 0.750 136 E HN 0.238 nan 8.360 nan 0.000 0.452 137 L N 0.651 121.933 121.223 0.099 0.000 2.017 137 L HA -0.160 4.184 4.340 0.006 0.000 0.208 137 L C 2.099 179.080 176.870 0.186 0.000 1.073 137 L CA 1.553 56.477 54.840 0.140 0.000 0.745 137 L CB -0.598 41.573 42.059 0.187 0.000 0.894 137 L HN 0.097 nan 8.230 nan 0.000 0.432 138 F N 0.557 120.527 119.950 0.033 0.000 2.069 138 F HA -0.278 4.253 4.527 0.007 0.000 0.298 138 F C 2.766 178.502 175.800 -0.106 0.000 1.113 138 F CA 2.303 60.252 58.000 -0.084 0.000 1.214 138 F CB -0.438 38.508 39.000 -0.090 0.000 0.978 138 F HN 0.088 nan 8.300 nan 0.000 0.474 139 R N 0.464 120.883 120.500 -0.134 0.000 2.081 139 R HA -0.198 4.146 4.340 0.006 0.000 0.235 139 R C 2.400 178.545 176.300 -0.258 0.000 1.131 139 R CA 1.712 57.638 56.100 -0.290 0.000 0.960 139 R CB -0.708 29.549 30.300 -0.073 0.000 0.856 139 R HN 0.471 nan 8.270 nan 0.000 0.436 140 N N -0.039 118.586 118.700 -0.125 0.000 2.188 140 N HA -0.147 4.597 4.740 0.006 0.000 0.184 140 N C 0.650 176.098 175.510 -0.104 0.000 1.018 140 N CA 1.399 54.394 53.050 -0.092 0.000 0.858 140 N CB 0.013 38.483 38.487 -0.028 0.000 0.989 140 N HN 0.223 nan 8.380 nan 0.000 0.426 141 D N 0.856 121.199 120.400 -0.093 0.000 2.183 141 D HA -0.019 4.625 4.640 0.006 0.000 0.203 141 D C 2.022 178.218 176.300 -0.172 0.000 0.969 141 D CA 0.398 54.358 54.000 -0.067 0.000 0.842 141 D CB -0.082 40.757 40.800 0.064 0.000 0.957 141 D HN 0.375 nan 8.370 nan 0.000 0.484 142 I N 1.030 121.390 120.570 -0.350 0.000 2.226 142 I HA -0.246 3.928 4.170 0.006 0.000 0.245 142 I C 2.411 178.269 176.117 -0.432 0.000 1.100 142 I CA 0.916 61.942 61.300 -0.457 0.000 1.374 142 I CB -0.201 37.359 38.000 -0.734 0.000 1.057 142 I HN -0.071 nan 8.210 nan 0.000 0.413 143 A N 0.826 123.424 122.820 -0.370 0.000 1.940 143 A HA -0.202 4.122 4.320 0.006 0.000 0.219 143 A C 2.540 180.090 177.584 -0.056 0.000 1.176 143 A CA 1.932 53.832 52.037 -0.229 0.000 0.631 143 A CB -0.774 18.132 19.000 -0.157 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.446 144 A N -0.318 122.470 122.820 -0.053 0.000 1.902 144 A HA -0.137 4.186 4.320 0.006 0.000 0.217 144 A C 2.078 179.686 177.584 0.040 0.000 1.181 144 A CA 1.768 53.805 52.037 0.000 0.000 0.623 144 A CB -0.312 18.685 19.000 -0.005 0.000 0.818 144 A HN 0.366 nan 8.150 nan 0.000 0.443 145 K N -0.928 119.495 120.400 0.038 0.000 2.057 145 K HA -0.102 4.222 4.320 0.006 0.000 0.206 145 K C 1.799 178.529 176.600 0.215 0.000 1.050 145 K CA 1.190 57.534 56.287 0.095 0.000 0.935 145 K CB -0.725 31.820 32.500 0.075 0.000 0.715 145 K HN 0.576 nan 8.250 nan 0.000 0.439 146 Y N 1.820 122.130 120.300 0.016 0.000 2.165 146 Y HA -0.180 4.374 4.550 0.007 0.000 0.286 146 Y C 2.513 178.459 175.900 0.077 0.000 1.155 146 Y CA 1.003 59.156 58.100 0.088 0.000 1.164 146 Y CB -0.573 37.965 38.460 0.131 0.000 0.978 146 Y HN 0.104 nan 8.280 nan 0.000 0.513 147 K N 0.542 121.062 120.400 0.199 0.000 2.057 147 K HA -0.246 4.078 4.320 0.006 0.000 0.207 147 K C 2.147 178.792 176.600 0.075 0.000 1.049 147 K CA 1.686 58.035 56.287 0.104 0.000 0.931 147 K CB -0.207 32.331 32.500 0.063 0.000 0.714 147 K HN 0.375 nan 8.250 nan 0.000 0.440 148 E N 0.591 120.834 120.200 0.073 0.000 2.070 148 E HA -0.223 4.131 4.350 0.006 0.000 0.197 148 E C 1.793 178.419 176.600 0.043 0.000 1.004 148 E CA 1.574 58.004 56.400 0.049 0.000 0.805 148 E CB -0.093 29.635 29.700 0.046 0.000 0.744 148 E HN 0.382 nan 8.360 nan 0.000 0.451 149 L N -0.597 120.661 121.223 0.057 0.000 2.478 149 L HA 0.119 4.463 4.340 0.006 0.000 0.223 149 L C 1.516 178.416 176.870 0.050 0.000 1.140 149 L CA 0.395 55.257 54.840 0.037 0.000 0.842 149 L CB -0.100 41.965 42.059 0.009 0.000 0.953 149 L HN 0.439 nan 8.230 nan 0.000 0.452 150 G N 0.501 109.337 108.800 0.059 0.000 2.198 150 G HA2 -0.349 3.615 3.960 0.006 0.000 0.260 150 G HA3 -0.349 3.615 3.960 0.006 0.000 0.260 150 G C 0.037 174.962 174.900 0.041 0.000 1.025 150 G CA -0.046 45.076 45.100 0.037 0.000 0.769 150 G HN 0.244 nan 8.290 nan 0.000 0.507 151 F N 0.552 120.439 119.950 -0.106 0.000 2.410 151 F HA 0.632 5.163 4.527 0.006 0.000 0.348 151 F C 0.994 176.709 175.800 -0.143 0.000 1.106 151 F CA -0.640 57.244 58.000 -0.193 0.000 1.163 151 F CB 1.244 39.995 39.000 -0.414 0.000 1.129 151 F HN 0.032 nan 8.300 nan 0.000 0.516 152 Q N 3.778 122.952 119.800 -1.043 0.000 2.534 152 Q HA 0.380 4.724 4.340 0.006 0.000 0.252 152 Q C 0.485 175.815 176.000 -1.116 0.000 0.850 152 Q CA 0.649 55.977 55.803 -0.791 0.000 0.974 152 Q CB 1.186 29.686 28.738 -0.396 0.000 1.205 152 Q HN 0.869 nan 8.270 nan 0.000 0.593 153 G N 0.000 108.017 108.800 -1.305 0.000 5.446 153 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 153 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 153 G CA 0.000 44.654 45.100 -0.744 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925