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 2wf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.017 176.300 -0.472 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 1 M CB 0.000 32.404 32.600 -0.326 0.000 1.302 2 F N 2.044 121.254 119.950 -1.233 0.000 2.553 2 F HA 0.441 4.857 4.527 -0.183 0.000 0.356 2 F C 0.346 175.846 175.800 -0.501 0.000 1.142 2 F CA 0.146 57.455 58.000 -1.152 0.000 1.322 2 F CB 0.314 38.331 39.000 -1.637 0.000 1.126 2 F HN 0.683 nan 8.300 nan 0.000 0.599 3 K N 1.658 121.945 120.400 -0.188 0.000 2.402 3 K HA 0.554 4.763 4.320 -0.186 0.000 0.203 3 K C -0.376 176.214 176.600 -0.017 0.000 1.077 3 K CA 0.141 56.351 56.287 -0.129 0.000 1.051 3 K CB 0.955 33.416 32.500 -0.065 0.000 0.907 3 K HN 0.773 nan 8.250 nan 0.000 0.554 4 A N 0.693 123.555 122.820 0.070 0.000 2.572 4 A HA 0.620 4.829 4.320 -0.186 0.000 0.295 4 A C -1.347 176.301 177.584 0.106 0.000 1.072 4 A CA -0.597 51.498 52.037 0.096 0.000 0.691 4 A CB 1.716 20.768 19.000 0.088 0.000 1.291 4 A HN -0.086 nan 8.150 nan 0.000 0.404 5 V N 1.865 121.831 119.914 0.088 0.000 2.487 5 V HA 0.471 4.480 4.120 -0.186 0.000 0.298 5 V C -0.639 175.487 176.094 0.054 0.000 1.028 5 V CA -0.313 61.956 62.300 -0.052 0.000 0.860 5 V CB 1.418 33.140 31.823 -0.168 0.000 0.991 5 V HN 0.698 nan 8.190 nan 0.000 0.427 6 L N 5.093 126.322 121.223 0.009 0.000 2.277 6 L HA 0.554 4.783 4.340 -0.186 0.000 0.284 6 L C -0.985 175.994 176.870 0.182 0.000 1.028 6 L CA -0.152 54.812 54.840 0.207 0.000 0.835 6 L CB 0.713 42.971 42.059 0.330 0.000 1.215 6 L HN 0.434 nan 8.230 nan 0.000 0.425 7 F N 1.260 121.331 119.950 0.201 0.000 2.411 7 F HA 0.213 4.623 4.527 -0.194 0.000 0.355 7 F C 0.839 176.747 175.800 0.179 0.000 1.117 7 F CA -0.475 57.644 58.000 0.198 0.000 1.139 7 F CB 0.949 40.119 39.000 0.284 0.000 1.120 7 F HN 0.458 nan 8.300 nan 0.000 0.493 8 D N 2.623 123.222 120.400 0.332 0.000 2.378 8 D HA 0.054 4.583 4.640 -0.186 0.000 0.238 8 D C 0.575 177.034 176.300 0.265 0.000 1.180 8 D CA 0.206 54.357 54.000 0.252 0.000 0.895 8 D CB 0.924 41.880 40.800 0.259 0.000 1.192 8 D HN 0.564 nan 8.370 nan 0.000 0.438 9 L N 1.104 122.431 121.223 0.175 0.000 2.416 9 L HA 0.191 4.419 4.340 -0.186 0.000 0.188 9 L C -0.002 176.963 176.870 0.158 0.000 1.145 9 L CA -0.067 54.862 54.840 0.148 0.000 0.826 9 L CB 0.069 42.172 42.059 0.075 0.000 1.064 9 L HN 0.385 nan 8.230 nan 0.000 0.490 10 D N 0.849 121.344 120.400 0.158 0.000 2.401 10 D HA 0.252 4.781 4.640 -0.186 0.000 0.254 10 D C 0.859 177.269 176.300 0.183 0.000 1.192 10 D CA 1.118 55.223 54.000 0.175 0.000 0.885 10 D CB 1.056 42.001 40.800 0.241 0.000 1.147 10 D HN 0.600 nan 8.370 nan 0.000 0.478 11 G N 1.246 110.154 108.800 0.180 0.000 2.179 11 G HA2 -0.300 3.549 3.960 -0.186 0.000 0.260 11 G HA3 -0.300 3.549 3.960 -0.186 0.000 0.260 11 G C 0.834 175.979 174.900 0.409 0.000 0.977 11 G CA 0.360 45.630 45.100 0.283 0.000 0.641 11 G HN 0.473 nan 8.290 nan 0.000 0.533 12 V N -0.171 119.966 119.914 0.373 0.000 3.029 12 V HA 0.333 4.342 4.120 -0.186 0.000 0.230 12 V C 2.385 178.783 176.094 0.506 0.000 1.254 12 V CA 1.223 63.798 62.300 0.458 0.000 1.276 12 V CB -0.088 31.966 31.823 0.385 0.000 1.080 12 V HN 0.279 nan 8.190 nan 0.000 0.495 13 I N -0.318 120.447 120.570 0.325 0.000 2.584 13 I HA 0.043 4.101 4.170 -0.186 0.000 0.255 13 I C 1.093 177.218 176.117 0.012 0.000 1.145 13 I CA 1.392 62.825 61.300 0.221 0.000 1.462 13 I CB 0.453 38.540 38.000 0.145 0.000 1.102 13 I HN 0.376 nan 8.210 nan 0.000 0.433 14 T N -1.495 112.922 114.554 -0.229 0.000 2.739 14 T HA 0.109 4.347 4.350 -0.186 0.000 0.303 14 T C -1.435 172.792 174.700 -0.789 0.000 1.389 14 T CA -0.637 61.052 62.100 -0.686 0.000 1.001 14 T CB 1.631 70.300 68.868 -0.331 0.000 1.436 14 T HN -0.094 nan 8.240 nan 0.000 0.500 15 D N 1.019 120.921 120.400 -0.829 0.000 3.134 15 D HA 0.215 4.744 4.640 -0.186 0.000 0.248 15 D C 1.622 177.740 176.300 -0.305 0.000 1.273 15 D CA 0.193 53.952 54.000 -0.402 0.000 0.904 15 D CB -0.144 40.555 40.800 -0.168 0.000 1.089 15 D HN 0.589 nan 8.370 nan 0.000 0.478 16 T N -3.115 111.327 114.554 -0.187 0.000 3.055 16 T HA 0.055 4.294 4.350 -0.186 0.000 0.265 16 T C 2.002 176.802 174.700 0.167 0.000 1.111 16 T CA 0.500 62.568 62.100 -0.055 0.000 1.118 16 T CB 0.105 69.035 68.868 0.104 0.000 0.909 16 T HN 0.128 nan 8.240 nan 0.000 0.501 17 A N 2.015 124.948 122.820 0.190 0.000 1.940 17 A HA -0.152 4.057 4.320 -0.186 0.000 0.219 17 A C 2.301 180.068 177.584 0.305 0.000 1.176 17 A CA 1.978 54.181 52.037 0.277 0.000 0.631 17 A CB -0.783 18.337 19.000 0.200 0.000 0.814 17 A HN 0.541 nan 8.150 nan 0.000 0.446 18 E N -0.647 119.679 120.200 0.211 0.000 2.077 18 E HA -0.177 4.061 4.350 -0.186 0.000 0.193 18 E C 1.714 178.579 176.600 0.441 0.000 0.989 18 E CA 1.705 58.283 56.400 0.297 0.000 0.800 18 E CB -0.505 29.284 29.700 0.149 0.000 0.746 18 E HN 0.786 nan 8.360 nan 0.000 0.452 19 Y N -1.063 119.363 120.300 0.210 0.000 2.263 19 Y HA -0.183 4.266 4.550 -0.168 0.000 0.292 19 Y C 2.578 178.598 175.900 0.201 0.000 1.130 19 Y CA 0.691 58.890 58.100 0.165 0.000 1.179 19 Y CB -0.091 38.431 38.460 0.104 0.000 0.998 19 Y HN 0.236 nan 8.280 nan 0.000 0.532 20 H N -0.678 118.631 119.070 0.399 0.000 2.352 20 H HA -0.210 4.233 4.556 -0.189 0.000 0.299 20 H C 2.090 177.584 175.328 0.277 0.000 1.097 20 H CA 1.805 57.931 56.048 0.130 0.000 1.311 20 H CB -0.739 29.064 29.762 0.068 0.000 1.377 20 H HN 0.349 nan 8.280 nan 0.000 0.504 21 F N 2.192 122.359 119.950 0.362 0.000 2.069 21 F HA -0.196 4.220 4.527 -0.185 0.000 0.298 21 F C 2.530 178.488 175.800 0.262 0.000 1.113 21 F CA 1.470 59.658 58.000 0.313 0.000 1.214 21 F CB -0.345 38.797 39.000 0.236 0.000 0.978 21 F HN -0.100 nan 8.300 nan 0.000 0.474 22 R N 0.231 120.658 120.500 -0.121 0.000 2.096 22 R HA -0.107 4.122 4.340 -0.186 0.000 0.235 22 R C 2.465 178.675 176.300 -0.150 0.000 1.127 22 R CA 1.308 57.240 56.100 -0.281 0.000 0.968 22 R CB -0.901 29.358 30.300 -0.069 0.000 0.861 22 R HN 0.433 nan 8.270 nan 0.000 0.440 23 A N 0.177 122.965 122.820 -0.053 0.000 1.898 23 A HA -0.147 4.062 4.320 -0.186 0.000 0.216 23 A C 1.809 179.331 177.584 -0.103 0.000 1.181 23 A CA 0.865 52.834 52.037 -0.113 0.000 0.620 23 A CB -0.786 18.128 19.000 -0.144 0.000 0.819 23 A HN 0.446 nan 8.150 nan 0.000 0.442 24 W N 0.046 121.362 121.300 0.027 0.000 2.381 24 W HA -0.093 4.453 4.660 -0.190 0.000 0.301 24 W C 2.412 178.928 176.519 -0.005 0.000 1.205 24 W CA 1.375 58.741 57.345 0.034 0.000 1.285 24 W CB 0.092 29.615 29.460 0.105 0.000 1.133 24 W HN 0.278 nan 8.180 nan 0.000 0.521 25 K N 0.622 121.110 120.400 0.147 0.000 2.057 25 K HA -0.192 4.017 4.320 -0.186 0.000 0.207 25 K C 2.162 178.764 176.600 0.005 0.000 1.049 25 K CA 1.611 57.910 56.287 0.020 0.000 0.931 25 K CB -0.384 31.977 32.500 -0.231 0.000 0.714 25 K HN 0.079 nan 8.250 nan 0.000 0.440 26 A N 1.596 124.396 122.820 -0.033 0.000 1.908 26 A HA -0.177 4.031 4.320 -0.186 0.000 0.218 26 A C 2.142 179.728 177.584 0.003 0.000 1.181 26 A CA 1.515 53.532 52.037 -0.032 0.000 0.627 26 A CB -0.675 18.288 19.000 -0.062 0.000 0.818 26 A HN 0.451 nan 8.150 nan 0.000 0.445 27 L N -0.652 120.593 121.223 0.036 0.000 1.994 27 L HA -0.137 4.092 4.340 -0.186 0.000 0.208 27 L C 2.848 179.768 176.870 0.083 0.000 1.071 27 L CA 1.732 56.611 54.840 0.065 0.000 0.745 27 L CB -0.422 41.716 42.059 0.131 0.000 0.892 27 L HN 0.381 nan 8.230 nan 0.000 0.431 28 A N -0.460 122.431 122.820 0.118 0.000 1.883 28 A HA -0.276 3.933 4.320 -0.186 0.000 0.217 28 A C 2.106 179.708 177.584 0.030 0.000 1.186 28 A CA 2.095 54.175 52.037 0.073 0.000 0.624 28 A CB -0.700 18.342 19.000 0.071 0.000 0.822 28 A HN 0.630 nan 8.150 nan 0.000 0.444 29 E N -0.531 119.683 120.200 0.023 0.000 2.150 29 E HA -0.183 4.056 4.350 -0.186 0.000 0.193 29 E C 1.958 178.560 176.600 0.004 0.000 0.985 29 E CA 1.101 57.505 56.400 0.006 0.000 0.814 29 E CB -0.175 29.525 29.700 -0.000 0.000 0.752 29 E HN 0.741 nan 8.360 nan 0.000 0.466 30 E N 0.682 120.886 120.200 0.006 0.000 2.118 30 E HA -0.177 4.062 4.350 -0.186 0.000 0.195 30 E C 2.034 178.637 176.600 0.005 0.000 0.992 30 E CA 1.140 57.541 56.400 0.002 0.000 0.804 30 E CB -0.189 29.511 29.700 -0.001 0.000 0.741 30 E HN 0.439 nan 8.360 nan 0.000 0.458 31 I N -3.679 116.897 120.570 0.011 0.000 3.810 31 I HA 0.355 4.414 4.170 -0.186 0.000 0.322 31 I C 0.990 177.110 176.117 0.004 0.000 1.288 31 I CA 0.381 61.687 61.300 0.010 0.000 1.143 31 I CB 0.198 38.208 38.000 0.016 0.000 1.012 31 I HN 0.089 nan 8.210 nan 0.000 0.423 32 G N 2.304 111.104 108.800 0.001 0.000 2.137 32 G HA2 -0.224 3.624 3.960 -0.186 0.000 0.237 32 G HA3 -0.224 3.624 3.960 -0.186 0.000 0.237 32 G C -0.090 174.803 174.900 -0.013 0.000 1.002 32 G CA 0.039 45.136 45.100 -0.005 0.000 0.702 32 G HN 0.491 nan 8.290 nan 0.000 0.515 33 I N 0.425 120.985 120.570 -0.016 0.000 2.330 33 I HA 0.293 4.352 4.170 -0.186 0.000 0.289 33 I C 0.770 176.864 176.117 -0.039 0.000 1.001 33 I CA -0.590 60.687 61.300 -0.038 0.000 1.193 33 I CB 1.292 39.263 38.000 -0.047 0.000 1.345 33 I HN 0.141 nan 8.210 nan 0.000 0.461 34 N N 3.598 122.270 118.700 -0.047 0.000 2.203 34 N HA 0.088 4.717 4.740 -0.186 0.000 0.207 34 N C 1.610 177.095 175.510 -0.042 0.000 1.130 34 N CA -0.099 52.934 53.050 -0.029 0.000 0.861 34 N CB 0.799 39.277 38.487 -0.016 0.000 1.005 34 N HN 0.784 nan 8.380 nan 0.000 0.507 35 G N 0.216 108.948 108.800 -0.113 0.000 2.985 35 G HA2 0.014 3.863 3.960 -0.186 0.000 0.209 35 G HA3 0.014 3.863 3.960 -0.186 0.000 0.209 35 G C 0.390 175.174 174.900 -0.193 0.000 1.165 35 G CA 0.003 44.998 45.100 -0.174 0.000 0.776 35 G HN 0.068 nan 8.290 nan 0.000 0.541 36 V N 3.178 123.049 119.914 -0.071 0.000 2.229 36 V HA 0.189 4.197 4.120 -0.186 0.000 0.245 36 V C -0.157 176.149 176.094 0.353 0.000 1.243 36 V CA -0.645 61.761 62.300 0.178 0.000 1.176 36 V CB -0.402 31.562 31.823 0.235 0.000 1.323 36 V HN 0.446 nan 8.190 nan 0.000 0.499 37 D N 3.275 123.887 120.400 0.352 0.000 2.569 37 D HA 0.324 4.853 4.640 -0.186 0.000 0.266 37 D C 1.093 177.535 176.300 0.237 0.000 1.164 37 D CA -1.022 53.194 54.000 0.360 0.000 1.071 37 D CB 0.954 41.873 40.800 0.200 0.000 1.183 37 D HN 0.016 nan 8.370 nan 0.000 0.613 38 R N -0.973 119.523 120.500 -0.007 0.000 2.096 38 R HA -0.152 4.076 4.340 -0.186 0.000 0.235 38 R C 2.112 178.320 176.300 -0.154 0.000 1.127 38 R CA 1.448 57.332 56.100 -0.360 0.000 0.968 38 R CB -0.231 29.884 30.300 -0.308 0.000 0.861 38 R HN 0.621 nan 8.270 nan 0.000 0.440 39 Q N 0.164 119.953 119.800 -0.019 0.000 2.050 39 Q HA -0.208 4.021 4.340 -0.186 0.000 0.202 39 Q C 1.877 177.902 176.000 0.041 0.000 0.980 39 Q CA 1.600 57.408 55.803 0.009 0.000 0.840 39 Q CB -0.166 28.599 28.738 0.044 0.000 0.898 39 Q HN 0.270 nan 8.270 nan 0.000 0.424 40 F N 1.902 121.845 119.950 -0.012 0.000 2.161 40 F HA -0.207 4.209 4.527 -0.185 0.000 0.300 40 F C 1.998 177.794 175.800 -0.006 0.000 1.089 40 F CA 1.793 59.794 58.000 0.001 0.000 1.282 40 F CB -0.488 38.531 39.000 0.031 0.000 1.010 40 F HN 0.218 nan 8.300 nan 0.000 0.485 41 N N 0.389 119.088 118.700 -0.002 0.000 2.348 41 N HA -0.193 4.436 4.740 -0.186 0.000 0.185 41 N C 1.466 176.872 175.510 -0.173 0.000 1.019 41 N CA 1.032 54.040 53.050 -0.070 0.000 0.880 41 N CB -0.131 38.327 38.487 -0.048 0.000 0.965 41 N HN 0.382 nan 8.380 nan 0.000 0.437 42 E N 0.822 120.914 120.200 -0.181 0.000 2.209 42 E HA -0.175 4.063 4.350 -0.186 0.000 0.196 42 E C 1.500 177.983 176.600 -0.194 0.000 0.993 42 E CA 0.878 57.187 56.400 -0.151 0.000 0.819 42 E CB -0.146 29.485 29.700 -0.114 0.000 0.745 42 E HN 0.640 nan 8.360 nan 0.000 0.477 43 Q N -0.328 119.269 119.800 -0.339 0.000 2.432 43 Q HA 0.081 4.310 4.340 -0.186 0.000 0.205 43 Q C 1.968 177.763 176.000 -0.341 0.000 0.945 43 Q CA 0.322 55.901 55.803 -0.374 0.000 0.924 43 Q CB 0.266 28.659 28.738 -0.576 0.000 1.016 43 Q HN 0.266 nan 8.270 nan 0.000 0.503 44 L N -0.055 120.979 121.223 -0.313 0.000 2.463 44 L HA 0.120 4.348 4.340 -0.186 0.000 0.219 44 L C 0.377 177.185 176.870 -0.104 0.000 1.088 44 L CA 0.031 54.740 54.840 -0.219 0.000 0.849 44 L CB 0.162 42.103 42.059 -0.197 0.000 1.012 44 L HN -0.028 nan 8.230 nan 0.000 0.468 45 K N 1.092 121.451 120.400 -0.069 0.000 2.451 45 K HA 0.187 4.396 4.320 -0.186 0.000 0.280 45 K C 1.104 177.692 176.600 -0.020 0.000 1.020 45 K CA 0.767 57.045 56.287 -0.016 0.000 1.008 45 K CB 0.386 32.888 32.500 0.004 0.000 0.917 45 K HN 0.246 nan 8.250 nan 0.000 0.478 46 G N 1.206 110.000 108.800 -0.011 0.000 2.184 46 G HA2 -0.250 3.599 3.960 -0.186 0.000 0.264 46 G HA3 -0.250 3.599 3.960 -0.186 0.000 0.264 46 G C 0.099 174.991 174.900 -0.014 0.000 0.975 46 G CA 0.085 45.189 45.100 0.006 0.000 0.642 46 G HN 0.420 nan 8.290 nan 0.000 0.536 47 V N 1.787 121.674 119.914 -0.044 0.000 2.539 47 V HA 0.650 4.659 4.120 -0.186 0.000 0.292 47 V C 1.287 177.360 176.094 -0.035 0.000 1.045 47 V CA -0.094 62.178 62.300 -0.046 0.000 0.945 47 V CB 1.643 33.415 31.823 -0.084 0.000 0.993 47 V HN 0.981 nan 8.190 nan 0.000 0.464 48 S N 4.793 120.488 115.700 -0.009 0.000 2.572 48 S HA 0.067 4.426 4.470 -0.186 0.000 0.267 48 S C 1.253 175.892 174.600 0.065 0.000 1.361 48 S CA 0.207 58.420 58.200 0.022 0.000 1.009 48 S CB 0.451 63.672 63.200 0.035 0.000 0.888 48 S HN 0.746 nan 8.310 nan 0.000 0.553 49 R N 0.992 121.565 120.500 0.121 0.000 2.096 49 R HA -0.153 4.076 4.340 -0.186 0.000 0.240 49 R C 2.127 178.570 176.300 0.239 0.000 1.139 49 R CA 2.168 58.425 56.100 0.262 0.000 0.952 49 R CB -0.399 30.023 30.300 0.203 0.000 0.854 49 R HN 0.891 nan 8.270 nan 0.000 0.436 50 E N -0.252 120.066 120.200 0.196 0.000 2.112 50 E HA -0.128 4.111 4.350 -0.186 0.000 0.190 50 E C 1.523 178.256 176.600 0.222 0.000 0.979 50 E CA 0.907 57.478 56.400 0.285 0.000 0.814 50 E CB 0.005 29.917 29.700 0.354 0.000 0.762 50 E HN 0.405 nan 8.360 nan 0.000 0.460 51 D N 0.577 121.038 120.400 0.101 0.000 2.178 51 D HA -0.070 4.458 4.640 -0.186 0.000 0.202 51 D C 1.985 178.248 176.300 -0.061 0.000 0.974 51 D CA 0.738 54.759 54.000 0.035 0.000 0.841 51 D CB -0.128 40.675 40.800 0.005 0.000 0.953 51 D HN -0.061 nan 8.370 nan 0.000 0.478 52 S N 0.461 116.065 115.700 -0.160 0.000 2.355 52 S HA -0.115 4.244 4.470 -0.186 0.000 0.222 52 S C 1.813 176.027 174.600 -0.643 0.000 1.031 52 S CA 0.368 58.296 58.200 -0.453 0.000 0.993 52 S CB -0.246 62.573 63.200 -0.636 0.000 0.859 52 S HN 0.173 nan 8.310 nan 0.000 0.453 53 L N 1.997 122.855 121.223 -0.609 0.000 2.042 53 L HA -0.099 4.130 4.340 -0.186 0.000 0.210 53 L C 2.305 179.094 176.870 -0.135 0.000 1.076 53 L CA 1.884 56.440 54.840 -0.474 0.000 0.749 53 L CB -0.961 40.856 42.059 -0.403 0.000 0.893 53 L HN 0.175 nan 8.230 nan 0.000 0.432 54 Q N -0.063 119.783 119.800 0.078 0.000 2.124 54 Q HA -0.211 4.018 4.340 -0.186 0.000 0.202 54 Q C 2.227 178.266 176.000 0.065 0.000 0.977 54 Q CA 1.850 57.759 55.803 0.176 0.000 0.850 54 Q CB -0.150 28.701 28.738 0.189 0.000 0.901 54 Q HN 0.500 nan 8.270 nan 0.000 0.429 55 K N -0.340 120.066 120.400 0.010 0.000 2.057 55 K HA -0.119 4.090 4.320 -0.186 0.000 0.207 55 K C 2.063 178.757 176.600 0.156 0.000 1.049 55 K CA 1.479 57.811 56.287 0.074 0.000 0.931 55 K CB -0.206 32.306 32.500 0.019 0.000 0.714 55 K HN 0.295 nan 8.250 nan 0.000 0.440 56 I N 1.096 121.694 120.570 0.046 0.000 2.202 56 I HA -0.287 3.771 4.170 -0.186 0.000 0.242 56 I C 2.171 178.269 176.117 -0.032 0.000 1.091 56 I CA 1.158 62.456 61.300 -0.003 0.000 1.368 56 I CB -0.244 37.707 38.000 -0.081 0.000 1.058 56 I HN 0.107 nan 8.210 nan 0.000 0.410 57 L N 0.224 121.448 121.223 0.002 0.000 2.083 57 L HA -0.233 3.996 4.340 -0.186 0.000 0.209 57 L C 2.043 178.926 176.870 0.021 0.000 1.083 57 L CA 1.173 56.028 54.840 0.026 0.000 0.752 57 L CB -0.672 41.438 42.059 0.086 0.000 0.899 57 L HN 0.265 nan 8.230 nan 0.000 0.433 58 D N -0.120 120.302 120.400 0.036 0.000 2.149 58 D HA -0.147 4.382 4.640 -0.186 0.000 0.201 58 D C 2.072 178.378 176.300 0.011 0.000 0.972 58 D CA 0.752 54.772 54.000 0.033 0.000 0.835 58 D CB -0.157 40.675 40.800 0.053 0.000 0.966 58 D HN 0.096 nan 8.370 nan 0.000 0.476 59 L N 1.030 122.246 121.223 -0.013 0.000 2.051 59 L HA -0.203 4.026 4.340 -0.186 0.000 0.214 59 L C 1.788 178.602 176.870 -0.094 0.000 1.076 59 L CA 2.068 56.845 54.840 -0.105 0.000 0.758 59 L CB -0.511 41.321 42.059 -0.378 0.000 0.890 59 L HN 0.006 nan 8.230 nan 0.000 0.433 60 A N -1.913 120.860 122.820 -0.077 0.000 2.308 60 A HA 0.133 4.342 4.320 -0.186 0.000 0.217 60 A C 0.721 178.291 177.584 -0.023 0.000 1.216 60 A CA 0.535 52.540 52.037 -0.054 0.000 0.864 60 A CB -0.453 18.515 19.000 -0.053 0.000 0.902 60 A HN 0.559 nan 8.150 nan 0.000 0.499 61 D N -0.432 119.961 120.400 -0.011 0.000 2.735 61 D HA -0.180 4.349 4.640 -0.186 0.000 0.235 61 D C 0.010 176.314 176.300 0.007 0.000 1.175 61 D CA 1.278 55.279 54.000 0.002 0.000 0.683 61 D CB -1.195 39.605 40.800 0.000 0.000 1.008 61 D HN 0.661 nan 8.370 nan 0.000 0.416 62 K N 1.228 121.636 120.400 0.013 0.000 2.244 62 K HA 0.429 4.638 4.320 -0.186 0.000 0.260 62 K C -0.328 176.296 176.600 0.040 0.000 0.951 62 K CA -0.767 55.532 56.287 0.022 0.000 0.826 62 K CB 0.878 33.389 32.500 0.018 0.000 1.108 62 K HN -0.042 nan 8.250 nan 0.000 0.433 63 K N 2.771 123.194 120.400 0.038 0.000 2.182 63 K HA 0.361 4.570 4.320 -0.186 0.000 0.262 63 K C -0.679 175.956 176.600 0.059 0.000 0.957 63 K CA -0.900 55.416 56.287 0.049 0.000 0.842 63 K CB 1.817 34.335 32.500 0.031 0.000 1.099 63 K HN 0.462 nan 8.250 nan 0.000 0.438 64 V N -1.098 118.869 119.914 0.089 0.000 3.074 64 V HA 0.553 4.561 4.120 -0.186 0.000 0.314 64 V C 0.057 176.207 176.094 0.093 0.000 1.117 64 V CA -1.077 61.280 62.300 0.094 0.000 1.014 64 V CB 1.623 33.522 31.823 0.126 0.000 1.057 64 V HN 0.868 nan 8.190 nan 0.000 0.438 65 S N 1.560 117.309 115.700 0.080 0.000 2.589 65 S HA 0.514 4.872 4.470 -0.186 0.000 0.265 65 S C 1.409 176.068 174.600 0.099 0.000 1.342 65 S CA 0.151 58.392 58.200 0.067 0.000 1.005 65 S CB 1.060 64.292 63.200 0.052 0.000 0.909 65 S HN 1.998 nan 8.310 nan 0.000 0.555 66 A N 0.742 123.599 122.820 0.060 0.000 1.940 66 A HA -0.127 4.082 4.320 -0.186 0.000 0.219 66 A C 2.167 179.822 177.584 0.118 0.000 1.176 66 A CA 1.765 53.838 52.037 0.061 0.000 0.631 66 A CB -1.179 17.825 19.000 0.006 0.000 0.814 66 A HN 1.025 nan 8.150 nan 0.000 0.446 67 E N -0.373 119.879 120.200 0.087 0.000 2.051 67 E HA -0.252 3.987 4.350 -0.186 0.000 0.192 67 E C 2.029 178.690 176.600 0.102 0.000 0.991 67 E CA 1.380 57.829 56.400 0.082 0.000 0.799 67 E CB -0.185 29.547 29.700 0.053 0.000 0.748 67 E HN 0.755 nan 8.360 nan 0.000 0.449 68 E N -0.493 119.770 120.200 0.105 0.000 2.106 68 E HA -0.194 4.044 4.350 -0.186 0.000 0.192 68 E C 1.874 178.553 176.600 0.132 0.000 0.984 68 E CA 0.917 57.375 56.400 0.096 0.000 0.806 68 E CB -0.231 29.518 29.700 0.082 0.000 0.750 68 E HN 0.328 nan 8.360 nan 0.000 0.458 69 F N 1.742 121.714 119.950 0.037 0.000 2.095 69 F HA -0.222 4.194 4.527 -0.185 0.000 0.298 69 F C 2.342 178.177 175.800 0.058 0.000 1.104 69 F CA 1.983 60.012 58.000 0.049 0.000 1.232 69 F CB -0.084 38.940 39.000 0.040 0.000 0.987 69 F HN -0.124 nan 8.300 nan 0.000 0.475 70 K N 0.312 120.903 120.400 0.317 0.000 2.032 70 K HA -0.251 3.957 4.320 -0.186 0.000 0.209 70 K C 1.978 178.621 176.600 0.072 0.000 1.048 70 K CA 2.172 58.576 56.287 0.194 0.000 0.927 70 K CB -0.265 32.328 32.500 0.155 0.000 0.712 70 K HN 0.399 nan 8.250 nan 0.000 0.441 71 E N 0.439 120.671 120.200 0.054 0.000 2.110 71 E HA -0.175 4.064 4.350 -0.186 0.000 0.193 71 E C 2.094 178.687 176.600 -0.012 0.000 0.988 71 E CA 1.169 57.580 56.400 0.019 0.000 0.804 71 E CB -0.031 29.683 29.700 0.022 0.000 0.745 71 E HN 0.291 nan 8.360 nan 0.000 0.458 72 L N 0.438 121.641 121.223 -0.033 0.000 2.056 72 L HA -0.147 4.082 4.340 -0.186 0.000 0.207 72 L C 2.573 179.408 176.870 -0.060 0.000 1.078 72 L CA 0.973 55.782 54.840 -0.051 0.000 0.749 72 L CB -0.433 41.582 42.059 -0.074 0.000 0.901 72 L HN 0.145 nan 8.230 nan 0.000 0.433 73 A N 0.125 122.886 122.820 -0.098 0.000 1.902 73 A HA -0.255 3.953 4.320 -0.186 0.000 0.217 73 A C 2.393 179.946 177.584 -0.052 0.000 1.181 73 A CA 1.973 53.987 52.037 -0.039 0.000 0.623 73 A CB -0.446 18.539 19.000 -0.025 0.000 0.818 73 A HN 0.336 nan 8.150 nan 0.000 0.443 74 K N -0.440 119.941 120.400 -0.032 0.000 2.057 74 K HA -0.164 4.044 4.320 -0.186 0.000 0.207 74 K C 2.334 178.897 176.600 -0.062 0.000 1.049 74 K CA 1.429 57.696 56.287 -0.034 0.000 0.931 74 K CB -0.203 32.289 32.500 -0.013 0.000 0.714 74 K HN 0.439 nan 8.250 nan 0.000 0.440 75 R N 0.857 121.317 120.500 -0.066 0.000 2.073 75 R HA -0.140 4.089 4.340 -0.186 0.000 0.234 75 R C 2.380 178.608 176.300 -0.121 0.000 1.134 75 R CA 1.561 57.616 56.100 -0.076 0.000 0.952 75 R CB -0.152 30.115 30.300 -0.056 0.000 0.850 75 R HN 0.038 nan 8.270 nan 0.000 0.433 76 K N 0.754 121.042 120.400 -0.185 0.000 2.057 76 K HA -0.194 4.014 4.320 -0.186 0.000 0.207 76 K C 1.635 178.067 176.600 -0.281 0.000 1.049 76 K CA 2.000 58.086 56.287 -0.336 0.000 0.931 76 K CB -0.417 31.647 32.500 -0.726 0.000 0.714 76 K HN 0.134 nan 8.250 nan 0.000 0.440 77 N N 1.315 119.888 118.700 -0.211 0.000 2.120 77 N HA -0.143 4.486 4.740 -0.186 0.000 0.188 77 N C 1.293 176.777 175.510 -0.044 0.000 1.024 77 N CA 1.787 54.784 53.050 -0.089 0.000 0.852 77 N CB -0.160 38.297 38.487 -0.050 0.000 1.003 77 N HN 0.159 nan 8.380 nan 0.000 0.424 78 D N -0.325 120.030 120.400 -0.075 0.000 2.123 78 D HA -0.157 4.371 4.640 -0.186 0.000 0.196 78 D C 1.567 177.809 176.300 -0.096 0.000 0.992 78 D CA 0.803 54.754 54.000 -0.081 0.000 0.833 78 D CB -0.617 40.138 40.800 -0.075 0.000 0.954 78 D HN 0.363 nan 8.370 nan 0.000 0.455 79 N N -0.151 118.488 118.700 -0.101 0.000 2.084 79 N HA -0.217 4.412 4.740 -0.186 0.000 0.190 79 N C 1.810 177.244 175.510 -0.127 0.000 1.030 79 N CA 1.021 54.001 53.050 -0.116 0.000 0.849 79 N CB -0.521 37.894 38.487 -0.120 0.000 1.012 79 N HN 0.190 nan 8.380 nan 0.000 0.423 80 Y N 0.694 120.863 120.300 -0.218 0.000 2.128 80 Y HA -0.133 4.303 4.550 -0.190 0.000 0.284 80 Y C 2.176 177.972 175.900 -0.173 0.000 1.154 80 Y CA 1.524 59.491 58.100 -0.222 0.000 1.149 80 Y CB -0.563 37.752 38.460 -0.241 0.000 0.976 80 Y HN -0.047 nan 8.280 nan 0.000 0.505 81 V N 0.723 120.507 119.914 -0.216 0.000 2.407 81 V HA -0.308 3.701 4.120 -0.186 0.000 0.248 81 V C 2.289 178.217 176.094 -0.277 0.000 1.055 81 V CA 2.273 64.403 62.300 -0.284 0.000 1.049 81 V CB -0.575 31.128 31.823 -0.201 0.000 0.662 81 V HN 0.347 nan 8.190 nan 0.000 0.455 82 K N -0.669 119.598 120.400 -0.222 0.000 2.057 82 K HA -0.171 4.038 4.320 -0.186 0.000 0.207 82 K C 2.210 178.674 176.600 -0.227 0.000 1.049 82 K CA 1.766 57.940 56.287 -0.189 0.000 0.931 82 K CB -0.272 32.136 32.500 -0.153 0.000 0.714 82 K HN 0.350 nan 8.250 nan 0.000 0.440 83 M N 1.173 120.580 119.600 -0.322 0.000 2.144 83 M HA -0.170 4.198 4.480 -0.186 0.000 0.260 83 M C 1.808 177.888 176.300 -0.366 0.000 1.067 83 M CA 1.665 56.697 55.300 -0.447 0.000 1.095 83 M CB -0.109 32.116 32.600 -0.624 0.000 1.365 83 M HN 0.213 nan 8.290 nan 0.000 0.406 84 I N -2.835 117.545 120.570 -0.317 0.000 3.793 84 I HA 0.002 4.061 4.170 -0.186 0.000 0.315 84 I C 1.401 177.545 176.117 0.044 0.000 1.275 84 I CA -0.086 61.148 61.300 -0.109 0.000 1.214 84 I CB -0.392 37.488 38.000 -0.201 0.000 1.018 84 I HN 0.186 nan 8.210 nan 0.000 0.439 85 Q N 1.618 121.429 119.800 0.018 0.000 2.170 85 Q HA -0.162 4.067 4.340 -0.186 0.000 0.203 85 Q C 0.982 177.018 176.000 0.060 0.000 0.976 85 Q CA 1.520 57.386 55.803 0.106 0.000 0.858 85 Q CB -0.254 28.505 28.738 0.036 0.000 0.907 85 Q HN 0.615 nan 8.270 nan 0.000 0.433 86 D N -0.196 120.215 120.400 0.019 0.000 2.339 86 D HA 0.044 4.573 4.640 -0.186 0.000 0.217 86 D C 0.001 176.305 176.300 0.007 0.000 1.050 86 D CA -0.050 53.955 54.000 0.009 0.000 0.856 86 D CB 0.441 41.243 40.800 0.004 0.000 0.922 86 D HN -0.068 nan 8.370 nan 0.000 0.518 87 V N 1.417 121.337 119.914 0.010 0.000 2.720 87 V HA 0.091 4.099 4.120 -0.186 0.000 0.307 87 V C 0.900 176.959 176.094 -0.058 0.000 1.071 87 V CA 0.366 62.655 62.300 -0.019 0.000 1.199 87 V CB 0.823 32.625 31.823 -0.036 0.000 0.900 87 V HN 0.248 nan 8.190 nan 0.000 0.494 88 S N 4.358 120.028 115.700 -0.051 0.000 2.720 88 S HA 0.589 4.947 4.470 -0.186 0.000 0.287 88 S C -2.412 172.161 174.600 -0.044 0.000 1.168 88 S CA -1.315 56.855 58.200 -0.051 0.000 0.832 88 S CB 1.958 65.141 63.200 -0.029 0.000 1.166 88 S HN 0.357 nan 8.310 nan 0.000 0.493 89 P HA 0.064 nan 4.420 nan 0.000 0.221 89 P C 1.316 178.611 177.300 -0.009 0.000 1.145 89 P CA 1.735 64.826 63.100 -0.015 0.000 0.795 89 P CB -0.245 31.455 31.700 -0.000 0.000 0.775 90 A N -0.395 122.421 122.820 -0.008 0.000 2.121 90 A HA -0.153 4.056 4.320 -0.186 0.000 0.218 90 A C 1.688 179.271 177.584 -0.002 0.000 1.154 90 A CA 1.446 53.484 52.037 0.001 0.000 0.679 90 A CB -0.896 18.106 19.000 0.004 0.000 0.795 90 A HN 0.110 nan 8.150 nan 0.000 0.458 91 D N -0.367 120.019 120.400 -0.024 0.000 2.339 91 D HA 0.115 4.644 4.640 -0.186 0.000 0.217 91 D C 0.236 176.490 176.300 -0.076 0.000 1.050 91 D CA 0.126 54.094 54.000 -0.054 0.000 0.856 91 D CB 0.164 40.914 40.800 -0.082 0.000 0.922 91 D HN 0.163 nan 8.370 nan 0.000 0.518 92 V N 1.859 121.754 119.914 -0.032 0.000 2.599 92 V HA -0.109 3.900 4.120 -0.186 0.000 0.300 92 V C 0.654 176.801 176.094 0.088 0.000 1.034 92 V CA -0.028 62.270 62.300 -0.003 0.000 1.115 92 V CB -0.251 31.580 31.823 0.013 0.000 0.934 92 V HN 0.135 nan 8.190 nan 0.000 0.485 93 Y N 5.096 125.420 120.300 0.040 0.000 2.550 93 Y HA 0.100 4.647 4.550 -0.004 0.000 0.343 93 Y C -1.504 174.425 175.900 0.048 0.000 1.245 93 Y CA -1.855 56.273 58.100 0.048 0.000 1.462 93 Y CB 0.711 39.218 38.460 0.079 0.000 1.340 93 Y HN 0.484 nan 8.280 nan 0.000 0.604 94 P HA -0.029 nan 4.420 nan 0.000 0.264 94 P C 0.542 177.896 177.300 0.090 0.000 1.183 94 P CA 1.546 64.698 63.100 0.087 0.000 0.763 94 P CB 0.456 32.168 31.700 0.021 0.000 0.807 95 G N 2.688 111.532 108.800 0.073 0.000 2.284 95 G HA2 -0.301 3.547 3.960 -0.186 0.000 0.247 95 G HA3 -0.301 3.547 3.960 -0.186 0.000 0.247 95 G C 0.992 175.965 174.900 0.122 0.000 1.012 95 G CA 0.160 45.311 45.100 0.086 0.000 0.618 95 G HN 0.444 nan 8.290 nan 0.000 0.521 96 I N 0.393 121.052 120.570 0.148 0.000 2.233 96 I HA 0.006 4.065 4.170 -0.186 0.000 0.243 96 I C 2.714 178.835 176.117 0.006 0.000 1.093 96 I CA 1.753 63.146 61.300 0.156 0.000 1.380 96 I CB -1.109 37.013 38.000 0.203 0.000 1.067 96 I HN 0.330 nan 8.210 nan 0.000 0.413 97 L N 1.019 122.213 121.223 -0.048 0.000 2.046 97 L HA -0.234 3.995 4.340 -0.186 0.000 0.208 97 L C 2.637 179.394 176.870 -0.189 0.000 1.077 97 L CA 1.889 56.616 54.840 -0.189 0.000 0.747 97 L CB -0.917 41.065 42.059 -0.128 0.000 0.896 97 L HN 0.293 nan 8.230 nan 0.000 0.432 98 Q N -1.021 118.737 119.800 -0.069 0.000 2.084 98 Q HA -0.248 3.981 4.340 -0.186 0.000 0.202 98 Q C 2.280 178.268 176.000 -0.020 0.000 0.978 98 Q CA 2.083 57.864 55.803 -0.037 0.000 0.844 98 Q CB -0.291 28.450 28.738 0.004 0.000 0.898 98 Q HN 0.521 nan 8.270 nan 0.000 0.426 99 L N 0.833 122.069 121.223 0.022 0.000 2.012 99 L HA -0.199 4.030 4.340 -0.186 0.000 0.210 99 L C 2.141 179.026 176.870 0.026 0.000 1.073 99 L CA 1.671 56.557 54.840 0.075 0.000 0.748 99 L CB -0.621 41.544 42.059 0.176 0.000 0.891 99 L HN 0.308 nan 8.230 nan 0.000 0.431 100 L N -0.700 120.461 121.223 -0.102 0.000 2.012 100 L HA -0.272 3.956 4.340 -0.186 0.000 0.210 100 L C 2.605 179.399 176.870 -0.127 0.000 1.073 100 L CA 1.775 56.479 54.840 -0.228 0.000 0.748 100 L CB -0.670 41.044 42.059 -0.574 0.000 0.891 100 L HN 0.247 nan 8.230 nan 0.000 0.431 101 K N -0.233 120.076 120.400 -0.152 0.000 2.057 101 K HA -0.171 4.038 4.320 -0.186 0.000 0.207 101 K C 1.766 178.384 176.600 0.029 0.000 1.049 101 K CA 1.576 57.868 56.287 0.008 0.000 0.931 101 K CB -0.188 32.314 32.500 0.003 0.000 0.714 101 K HN 0.263 nan 8.250 nan 0.000 0.440 102 D N 0.882 121.292 120.400 0.017 0.000 2.144 102 D HA -0.097 4.431 4.640 -0.186 0.000 0.200 102 D C 1.938 178.255 176.300 0.028 0.000 0.978 102 D CA 0.874 54.891 54.000 0.028 0.000 0.833 102 D CB -0.123 40.701 40.800 0.040 0.000 0.961 102 D HN 0.108 nan 8.370 nan 0.000 0.470 103 L N 0.471 121.719 121.223 0.041 0.000 2.017 103 L HA -0.131 4.098 4.340 -0.186 0.000 0.208 103 L C 2.616 179.494 176.870 0.014 0.000 1.073 103 L CA 1.148 56.013 54.840 0.041 0.000 0.745 103 L CB -0.253 41.856 42.059 0.082 0.000 0.894 103 L HN -0.051 nan 8.230 nan 0.000 0.432 104 R N -0.640 119.877 120.500 0.027 0.000 2.081 104 R HA -0.118 4.111 4.340 -0.186 0.000 0.235 104 R C 2.465 178.772 176.300 0.011 0.000 1.131 104 R CA 1.504 57.619 56.100 0.026 0.000 0.960 104 R CB -0.440 29.900 30.300 0.066 0.000 0.856 104 R HN 0.250 nan 8.270 nan 0.000 0.436 105 S N 0.898 116.607 115.700 0.015 0.000 2.399 105 S HA -0.052 4.307 4.470 -0.186 0.000 0.231 105 S C 1.248 175.839 174.600 -0.016 0.000 1.022 105 S CA 0.983 59.185 58.200 0.004 0.000 0.983 105 S CB -0.114 63.092 63.200 0.010 0.000 0.803 105 S HN 0.369 nan 8.310 nan 0.000 0.480 106 N N 0.727 119.409 118.700 -0.029 0.000 2.268 106 N HA 0.120 4.749 4.740 -0.186 0.000 0.204 106 N C -0.510 174.952 175.510 -0.080 0.000 1.124 106 N CA 0.092 53.105 53.050 -0.062 0.000 0.838 106 N CB 0.311 38.746 38.487 -0.086 0.000 0.994 106 N HN 0.335 nan 8.380 nan 0.000 0.489 107 K N 0.514 120.882 120.400 -0.053 0.000 3.069 107 K HA -0.164 4.044 4.320 -0.186 0.000 0.267 107 K C -0.547 176.012 176.600 -0.069 0.000 1.082 107 K CA 0.571 56.827 56.287 -0.052 0.000 0.782 107 K CB -1.585 30.884 32.500 -0.051 0.000 1.230 107 K HN 0.307 nan 8.250 nan 0.000 0.488 108 I N 1.833 122.362 120.570 -0.069 0.000 2.331 108 I HA 0.116 4.175 4.170 -0.186 0.000 0.292 108 I C 0.819 176.933 176.117 -0.005 0.000 0.998 108 I CA -0.792 60.468 61.300 -0.066 0.000 1.267 108 I CB 0.926 38.870 38.000 -0.093 0.000 1.386 108 I HN -0.086 nan 8.210 nan 0.000 0.476 109 K N 6.661 127.066 120.400 0.009 0.000 2.319 109 K HA 0.445 4.654 4.320 -0.186 0.000 0.265 109 K C -0.475 176.159 176.600 0.057 0.000 1.000 109 K CA -0.048 56.257 56.287 0.029 0.000 0.943 109 K CB 1.069 33.594 32.500 0.042 0.000 0.950 109 K HN 0.501 nan 8.250 nan 0.000 0.485 110 I N 1.331 121.917 120.570 0.027 0.000 2.447 110 I HA 0.331 4.390 4.170 -0.186 0.000 0.287 110 I C -0.538 175.619 176.117 0.066 0.000 1.023 110 I CA -0.687 60.610 61.300 -0.004 0.000 1.083 110 I CB 1.991 39.813 38.000 -0.297 0.000 1.245 110 I HN 0.526 nan 8.210 nan 0.000 0.434 111 A N 6.052 129.021 122.820 0.247 0.000 2.435 111 A HA 0.807 5.016 4.320 -0.186 0.000 0.304 111 A C -1.462 176.430 177.584 0.512 0.000 1.064 111 A CA -0.554 51.692 52.037 0.348 0.000 0.727 111 A CB 1.743 20.872 19.000 0.215 0.000 1.284 111 A HN 0.592 nan 8.150 nan 0.000 0.415 112 L N 1.734 123.216 121.223 0.432 0.000 2.292 112 L HA 0.670 4.899 4.340 -0.186 0.000 0.284 112 L C 0.500 177.403 176.870 0.055 0.000 1.065 112 L CA 0.472 55.447 54.840 0.224 0.000 0.806 112 L CB 1.485 43.481 42.059 -0.104 0.000 1.175 112 L HN 0.884 nan 8.230 nan 0.000 0.431 113 A N 3.461 126.268 122.820 -0.023 0.000 3.214 113 A HA 0.474 4.682 4.320 -0.186 0.000 0.304 113 A C -0.115 177.297 177.584 -0.287 0.000 0.969 113 A CA -0.298 51.552 52.037 -0.312 0.000 0.986 113 A CB 0.122 18.650 19.000 -0.787 0.000 1.073 113 A HN 0.591 nan 8.150 nan 0.000 0.487 114 S N 0.087 115.713 115.700 -0.123 0.000 2.585 114 S HA 0.553 4.912 4.470 -0.186 0.000 0.277 114 S C 1.294 175.853 174.600 -0.068 0.000 1.241 114 S CA 0.196 58.361 58.200 -0.058 0.000 1.041 114 S CB 1.271 64.467 63.200 -0.008 0.000 0.987 114 S HN 1.144 nan 8.310 nan 0.000 0.512 115 A N 3.262 126.057 122.820 -0.042 0.000 2.168 115 A HA 0.211 4.420 4.320 -0.186 0.000 0.215 115 A C 1.193 178.768 177.584 -0.016 0.000 1.152 115 A CA 0.444 52.461 52.037 -0.033 0.000 0.716 115 A CB -0.392 18.592 19.000 -0.027 0.000 0.794 115 A HN 0.704 nan 8.150 nan 0.000 0.465 116 S N -0.454 115.248 115.700 0.003 0.000 2.475 116 S HA 0.304 4.663 4.470 -0.186 0.000 0.281 116 S C 0.819 175.452 174.600 0.056 0.000 1.198 116 S CA -0.588 57.635 58.200 0.039 0.000 1.063 116 S CB 0.691 63.957 63.200 0.110 0.000 0.972 116 S HN 0.424 nan 8.310 nan 0.000 0.486 117 K N 3.263 123.701 120.400 0.062 0.000 2.439 117 K HA 0.052 4.260 4.320 -0.186 0.000 0.197 117 K C 0.826 177.480 176.600 0.090 0.000 1.041 117 K CA 0.506 56.829 56.287 0.061 0.000 0.970 117 K CB -0.019 32.511 32.500 0.051 0.000 0.773 117 K HN 0.523 nan 8.250 nan 0.000 0.479 118 N N 0.606 119.394 118.700 0.146 0.000 2.383 118 N HA -0.020 4.608 4.740 -0.186 0.000 0.192 118 N C 1.504 177.139 175.510 0.210 0.000 1.141 118 N CA 0.307 53.483 53.050 0.211 0.000 0.851 118 N CB 0.499 39.191 38.487 0.340 0.000 0.976 118 N HN 0.265 nan 8.380 nan 0.000 0.465 119 G N 2.546 111.420 108.800 0.123 0.000 2.459 119 G HA2 -0.179 3.669 3.960 -0.186 0.000 0.217 119 G HA3 -0.179 3.669 3.960 -0.186 0.000 0.217 119 G C -0.725 174.180 174.900 0.009 0.000 1.183 119 G CA 0.558 45.688 45.100 0.051 0.000 0.776 119 G HN 0.306 nan 8.290 nan 0.000 0.552 120 P HA -0.094 nan 4.420 nan 0.000 0.216 120 P C 1.608 178.932 177.300 0.040 0.000 1.153 120 P CA 0.613 63.713 63.100 0.001 0.000 0.848 120 P CB -0.140 31.577 31.700 0.028 0.000 0.787 121 F N 0.133 120.069 119.950 -0.023 0.000 2.126 121 F HA -0.182 4.233 4.527 -0.186 0.000 0.299 121 F C 1.955 177.739 175.800 -0.027 0.000 1.096 121 F CA 1.500 59.488 58.000 -0.020 0.000 1.255 121 F CB -0.966 38.029 39.000 -0.008 0.000 0.997 121 F HN -0.248 nan 8.300 nan 0.000 0.479 122 L N -0.302 120.888 121.223 -0.056 0.000 2.056 122 L HA -0.232 3.997 4.340 -0.186 0.000 0.207 122 L C 2.482 179.237 176.870 -0.193 0.000 1.078 122 L CA 1.043 55.792 54.840 -0.152 0.000 0.749 122 L CB -0.648 41.420 42.059 0.014 0.000 0.901 122 L HN 0.224 nan 8.230 nan 0.000 0.433 123 L N -0.799 120.327 121.223 -0.163 0.000 2.083 123 L HA -0.190 4.039 4.340 -0.186 0.000 0.209 123 L C 2.689 179.476 176.870 -0.139 0.000 1.083 123 L CA 1.033 55.775 54.840 -0.165 0.000 0.752 123 L CB -0.553 41.361 42.059 -0.242 0.000 0.899 123 L HN 0.314 nan 8.230 nan 0.000 0.433 124 E N 0.007 120.099 120.200 -0.179 0.000 2.072 124 E HA -0.166 4.073 4.350 -0.186 0.000 0.191 124 E C 2.312 178.774 176.600 -0.230 0.000 0.985 124 E CA 0.755 57.050 56.400 -0.177 0.000 0.801 124 E CB -0.156 29.442 29.700 -0.170 0.000 0.750 124 E HN 0.343 nan 8.360 nan 0.000 0.452 125 R N 0.263 120.531 120.500 -0.386 0.000 2.105 125 R HA -0.033 4.196 4.340 -0.186 0.000 0.239 125 R C 2.109 178.303 176.300 -0.177 0.000 1.135 125 R CA 1.055 56.950 56.100 -0.342 0.000 0.967 125 R CB -0.469 29.568 30.300 -0.439 0.000 0.861 125 R HN 0.292 nan 8.270 nan 0.000 0.442 126 M N 0.442 119.958 119.600 -0.140 0.000 2.495 126 M HA 0.071 4.439 4.480 -0.186 0.000 0.237 126 M C -0.387 175.902 176.300 -0.018 0.000 1.131 126 M CA -0.066 55.193 55.300 -0.070 0.000 1.032 126 M CB 0.080 32.644 32.600 -0.061 0.000 1.513 126 M HN -0.014 nan 8.290 nan 0.000 0.488 127 N N 0.947 119.633 118.700 -0.023 0.000 2.740 127 N HA -0.174 4.454 4.740 -0.186 0.000 0.248 127 N C -0.014 175.569 175.510 0.122 0.000 1.062 127 N CA 0.670 53.737 53.050 0.028 0.000 0.704 127 N CB -1.588 36.919 38.487 0.034 0.000 0.968 127 N HN 0.435 nan 8.380 nan 0.000 0.547 128 L N -1.720 119.578 121.223 0.125 0.000 2.701 128 L HA 0.107 4.335 4.340 -0.186 0.000 0.238 128 L C 1.725 178.788 176.870 0.322 0.000 1.106 128 L CA 0.256 55.274 54.840 0.296 0.000 0.898 128 L CB 0.117 42.306 42.059 0.217 0.000 1.188 128 L HN 0.104 nan 8.230 nan 0.000 0.508 129 T N 0.360 114.990 114.554 0.126 0.000 2.699 129 T HA -0.192 4.046 4.350 -0.186 0.000 0.268 129 T C 1.840 176.618 174.700 0.130 0.000 1.036 129 T CA 1.752 63.910 62.100 0.096 0.000 1.147 129 T CB -0.407 68.466 68.868 0.008 0.000 0.862 129 T HN 0.540 nan 8.240 nan 0.000 0.446 130 G N -0.609 108.190 108.800 -0.002 0.000 2.559 130 G HA2 -0.122 3.727 3.960 -0.186 0.000 0.216 130 G HA3 -0.122 3.727 3.960 -0.186 0.000 0.216 130 G C 0.991 175.750 174.900 -0.234 0.000 1.126 130 G CA 0.124 45.135 45.100 -0.148 0.000 0.778 130 G HN 0.552 nan 8.290 nan 0.000 0.543 131 Y N -0.963 119.372 120.300 0.057 0.000 2.519 131 Y HA 0.314 4.756 4.550 -0.179 0.000 0.287 131 Y C 0.432 176.194 175.900 -0.230 0.000 1.128 131 Y CA -0.441 57.606 58.100 -0.088 0.000 1.282 131 Y CB 0.166 38.528 38.460 -0.162 0.000 1.027 131 Y HN 0.012 nan 8.280 nan 0.000 0.551 132 F N 0.983 120.961 119.950 0.047 0.000 2.411 132 F HA 0.152 4.565 4.527 -0.191 0.000 0.350 132 F C 1.031 176.843 175.800 0.020 0.000 1.114 132 F CA -0.970 57.044 58.000 0.023 0.000 1.135 132 F CB 0.809 39.810 39.000 0.002 0.000 1.120 132 F HN 0.026 nan 8.300 nan 0.000 0.495 133 D N 2.212 122.673 120.400 0.101 0.000 2.234 133 D HA 0.137 4.666 4.640 -0.186 0.000 0.205 133 D C 0.488 176.858 176.300 0.117 0.000 0.962 133 D CA 0.770 54.821 54.000 0.085 0.000 0.855 133 D CB 0.413 41.244 40.800 0.051 0.000 0.951 133 D HN 0.443 nan 8.370 nan 0.000 0.500 134 A N 0.052 122.978 122.820 0.176 0.000 2.604 134 A HA 0.625 4.834 4.320 -0.186 0.000 0.295 134 A C -1.492 176.199 177.584 0.177 0.000 1.067 134 A CA -0.614 51.511 52.037 0.147 0.000 0.683 134 A CB 1.308 20.377 19.000 0.115 0.000 1.281 134 A HN 0.005 nan 8.150 nan 0.000 0.407 135 I N 1.545 122.171 120.570 0.094 0.000 2.410 135 I HA 0.508 4.567 4.170 -0.186 0.000 0.286 135 I C 0.568 176.700 176.117 0.024 0.000 1.009 135 I CA -0.569 60.754 61.300 0.039 0.000 1.111 135 I CB 1.898 39.886 38.000 -0.021 0.000 1.262 135 I HN 0.796 nan 8.210 nan 0.000 0.443 136 A N 4.742 127.567 122.820 0.010 0.000 2.396 136 A HA 0.154 4.362 4.320 -0.186 0.000 0.279 136 A C -0.129 177.440 177.584 -0.025 0.000 1.165 136 A CA -0.232 51.798 52.037 -0.011 0.000 0.824 136 A CB 0.036 19.009 19.000 -0.045 0.000 1.100 136 A HN 0.689 nan 8.150 nan 0.000 0.516 137 D N 4.556 124.951 120.400 -0.010 0.000 2.339 137 D HA 0.167 4.696 4.640 -0.186 0.000 0.256 137 D C -1.286 175.007 176.300 -0.012 0.000 1.214 137 D CA -1.815 52.181 54.000 -0.007 0.000 0.877 137 D CB 1.163 41.966 40.800 0.006 0.000 1.111 137 D HN 0.273 nan 8.370 nan 0.000 0.478 138 P HA -0.052 nan 4.420 nan 0.000 0.226 138 P C 0.769 178.069 177.300 -0.001 0.000 1.153 138 P CA 0.439 63.528 63.100 -0.018 0.000 0.777 138 P CB 0.223 31.912 31.700 -0.019 0.000 0.794 139 A N 0.102 122.926 122.820 0.008 0.000 2.167 139 A HA -0.052 4.157 4.320 -0.186 0.000 0.214 139 A C 2.098 179.690 177.584 0.013 0.000 1.151 139 A CA 0.825 52.871 52.037 0.015 0.000 0.735 139 A CB -0.557 18.455 19.000 0.019 0.000 0.802 139 A HN 0.048 nan 8.150 nan 0.000 0.467 140 E N 0.086 120.291 120.200 0.009 0.000 2.276 140 E HA 0.032 4.271 4.350 -0.186 0.000 0.193 140 E C 0.843 177.450 176.600 0.011 0.000 0.983 140 E CA 0.644 57.051 56.400 0.011 0.000 0.861 140 E CB -0.055 29.653 29.700 0.013 0.000 0.817 140 E HN 0.538 nan 8.360 nan 0.000 0.485 141 V N -0.885 119.032 119.914 0.005 0.000 2.811 141 V HA 0.311 4.320 4.120 -0.186 0.000 0.302 141 V C 1.226 177.326 176.094 0.009 0.000 1.063 141 V CA 0.295 62.598 62.300 0.005 0.000 1.088 141 V CB 1.366 33.187 31.823 -0.005 0.000 0.982 141 V HN 0.030 nan 8.190 nan 0.000 0.485 142 A N 2.933 125.760 122.820 0.011 0.000 2.067 142 A HA 0.640 4.848 4.320 -0.186 0.000 0.217 142 A C 1.258 178.849 177.584 0.011 0.000 1.156 142 A CA 0.984 53.028 52.037 0.012 0.000 0.683 142 A CB -0.338 18.671 19.000 0.013 0.000 0.808 142 A HN 1.982 nan 8.150 nan 0.000 0.455 143 A N -0.012 122.815 122.820 0.011 0.000 2.408 143 A HA 0.609 4.817 4.320 -0.186 0.000 0.295 143 A C 0.081 177.673 177.584 0.013 0.000 1.040 143 A CA 0.077 52.121 52.037 0.013 0.000 0.707 143 A CB 0.838 19.846 19.000 0.015 0.000 1.235 143 A HN 0.673 nan 8.150 nan 0.000 0.418 144 S N 1.881 117.589 115.700 0.013 0.000 2.707 144 S HA 0.558 4.916 4.470 -0.186 0.000 0.276 144 S C 0.012 174.626 174.600 0.023 0.000 1.179 144 S CA -0.753 57.454 58.200 0.012 0.000 0.992 144 S CB 0.392 63.598 63.200 0.010 0.000 1.030 144 S HN 0.646 nan 8.310 nan 0.000 0.554 145 K N 2.004 122.422 120.400 0.031 0.000 2.489 145 K HA 0.106 4.314 4.320 -0.186 0.000 0.278 145 K C -1.656 174.961 176.600 0.028 0.000 1.000 145 K CA -0.929 55.392 56.287 0.056 0.000 1.012 145 K CB 0.081 32.627 32.500 0.078 0.000 0.903 145 K HN 0.507 nan 8.250 nan 0.000 0.485 146 P HA 0.010 nan 4.420 nan 0.000 0.253 146 P C -0.334 176.994 177.300 0.047 0.000 1.260 146 P CA 0.135 63.258 63.100 0.039 0.000 0.800 146 P CB 0.322 32.030 31.700 0.013 0.000 1.162 147 A N 2.778 125.624 122.820 0.043 0.000 2.483 147 A HA 0.225 4.434 4.320 -0.186 0.000 0.238 147 A C -1.058 176.574 177.584 0.081 0.000 1.070 147 A CA -0.866 51.198 52.037 0.045 0.000 0.770 147 A CB -0.352 18.667 19.000 0.032 0.000 1.008 147 A HN 0.064 nan 8.150 nan 0.000 0.497 148 P HA -0.034 nan 4.420 nan 0.000 0.241 148 P C 0.047 177.419 177.300 0.120 0.000 1.191 148 P CA 0.697 63.870 63.100 0.122 0.000 0.771 148 P CB 0.103 31.842 31.700 0.065 0.000 0.929 149 D N 0.534 120.970 120.400 0.060 0.000 2.133 149 D HA -0.193 4.336 4.640 -0.186 0.000 0.195 149 D C 1.800 178.095 176.300 -0.007 0.000 0.997 149 D CA 0.960 54.971 54.000 0.018 0.000 0.840 149 D CB -0.991 39.815 40.800 0.010 0.000 0.947 149 D HN 0.144 nan 8.370 nan 0.000 0.452 150 I N -0.528 120.026 120.570 -0.025 0.000 2.286 150 I HA -0.193 3.866 4.170 -0.186 0.000 0.248 150 I C 1.683 177.675 176.117 -0.209 0.000 1.115 150 I CA 1.135 62.352 61.300 -0.137 0.000 1.392 150 I CB -0.160 37.707 38.000 -0.221 0.000 1.065 150 I HN -0.082 nan 8.210 nan 0.000 0.418 151 F N 0.034 119.974 119.950 -0.018 0.000 2.206 151 F HA -0.095 4.319 4.527 -0.189 0.000 0.298 151 F C 2.296 178.057 175.800 -0.064 0.000 1.090 151 F CA 1.344 59.332 58.000 -0.020 0.000 1.323 151 F CB -0.466 38.525 39.000 -0.015 0.000 1.028 151 F HN -0.021 nan 8.300 nan 0.000 0.492 152 I N -0.132 120.463 120.570 0.043 0.000 2.179 152 I HA -0.325 3.734 4.170 -0.186 0.000 0.242 152 I C 2.656 178.575 176.117 -0.330 0.000 1.088 152 I CA 1.240 62.424 61.300 -0.194 0.000 1.357 152 I CB -0.756 37.120 38.000 -0.206 0.000 1.051 152 I HN 0.102 nan 8.210 nan 0.000 0.409 153 A N 0.745 123.471 122.820 -0.157 0.000 1.902 153 A HA -0.179 4.030 4.320 -0.186 0.000 0.217 153 A C 2.552 180.133 177.584 -0.006 0.000 1.181 153 A CA 1.920 53.914 52.037 -0.072 0.000 0.623 153 A CB -0.883 18.096 19.000 -0.035 0.000 0.818 153 A HN 0.436 nan 8.150 nan 0.000 0.443 154 A N -0.131 122.681 122.820 -0.012 0.000 1.902 154 A HA 0.134 4.342 4.320 -0.186 0.000 0.217 154 A C 2.526 180.166 177.584 0.093 0.000 1.181 154 A CA 2.238 54.300 52.037 0.042 0.000 0.623 154 A CB -1.068 17.947 19.000 0.025 0.000 0.818 154 A HN 1.070 nan 8.150 nan 0.000 0.443 155 A N -0.982 121.891 122.820 0.088 0.000 1.877 155 A HA -0.179 4.029 4.320 -0.186 0.000 0.216 155 A C 2.038 179.754 177.584 0.220 0.000 1.186 155 A CA 1.892 54.012 52.037 0.139 0.000 0.620 155 A CB -0.925 18.151 19.000 0.128 0.000 0.822 155 A HN 0.601 nan 8.150 nan 0.000 0.443 156 H N -0.152 118.958 119.070 0.066 0.000 2.421 156 H HA 0.049 4.494 4.556 -0.185 0.000 0.298 156 H C 2.376 177.732 175.328 0.047 0.000 1.087 156 H CA 0.935 57.014 56.048 0.052 0.000 1.330 156 H CB -0.648 29.141 29.762 0.046 0.000 1.388 156 H HN 0.500 nan 8.280 nan 0.000 0.526 157 A N 0.587 123.510 122.820 0.173 0.000 2.067 157 A HA -0.054 4.154 4.320 -0.186 0.000 0.219 157 A C 2.103 179.745 177.584 0.095 0.000 1.158 157 A CA 1.591 53.695 52.037 0.113 0.000 0.661 157 A CB -0.472 18.584 19.000 0.093 0.000 0.801 157 A HN 0.327 nan 8.150 nan 0.000 0.452 158 V N -4.505 115.472 119.914 0.104 0.000 3.376 158 V HA 0.569 4.578 4.120 -0.186 0.000 0.313 158 V C 1.078 177.214 176.094 0.070 0.000 1.393 158 V CA 0.411 62.760 62.300 0.082 0.000 1.125 158 V CB -0.800 31.074 31.823 0.086 0.000 1.037 158 V HN 1.389 nan 8.190 nan 0.000 0.440 159 G N 0.268 109.114 108.800 0.077 0.000 2.198 159 G HA2 -0.175 3.674 3.960 -0.186 0.000 0.257 159 G HA3 -0.175 3.674 3.960 -0.186 0.000 0.257 159 G C -0.124 174.809 174.900 0.055 0.000 1.042 159 G CA 0.281 45.410 45.100 0.048 0.000 0.791 159 G HN 0.987 nan 8.290 nan 0.000 0.502 160 V N -0.107 119.865 119.914 0.097 0.000 2.735 160 V HA 0.845 4.854 4.120 -0.186 0.000 0.310 160 V C 0.739 176.926 176.094 0.154 0.000 1.061 160 V CA -0.600 61.759 62.300 0.099 0.000 0.913 160 V CB 1.845 33.719 31.823 0.086 0.000 1.005 160 V HN 1.200 nan 8.190 nan 0.000 0.428 161 A N 5.351 128.252 122.820 0.136 0.000 2.462 161 A HA 0.504 4.713 4.320 -0.186 0.000 0.243 161 A C -1.486 176.199 177.584 0.168 0.000 1.076 161 A CA -0.909 51.230 52.037 0.171 0.000 0.773 161 A CB 0.048 19.126 19.000 0.130 0.000 1.010 161 A HN 0.715 nan 8.150 nan 0.000 0.493 162 P HA -0.191 nan 4.420 nan 0.000 0.216 162 P C 1.595 178.974 177.300 0.133 0.000 1.150 162 P CA 2.096 65.269 63.100 0.122 0.000 0.843 162 P CB 0.007 31.756 31.700 0.082 0.000 0.787 163 S N -1.401 114.381 115.700 0.137 0.000 2.507 163 S HA -0.076 4.283 4.470 -0.186 0.000 0.235 163 S C 1.282 176.052 174.600 0.283 0.000 0.988 163 S CA 0.865 59.158 58.200 0.156 0.000 0.944 163 S CB -0.720 62.545 63.200 0.109 0.000 0.762 163 S HN 0.087 nan 8.310 nan 0.000 0.526 164 E N 1.328 121.687 120.200 0.265 0.000 2.496 164 E HA 0.382 4.621 4.350 -0.186 0.000 0.202 164 E C -0.598 176.098 176.600 0.159 0.000 1.021 164 E CA -0.060 56.525 56.400 0.307 0.000 1.015 164 E CB 0.774 30.583 29.700 0.182 0.000 1.102 164 E HN 0.415 nan 8.360 nan 0.000 0.452 165 S N 0.236 116.050 115.700 0.190 0.000 2.566 165 S HA 0.591 4.950 4.470 -0.186 0.000 0.298 165 S C 0.140 174.770 174.600 0.049 0.000 1.083 165 S CA -0.600 57.643 58.200 0.072 0.000 0.978 165 S CB 1.879 65.132 63.200 0.089 0.000 1.073 165 S HN 0.080 nan 8.310 nan 0.000 0.491 166 I N 1.563 122.049 120.570 -0.140 0.000 2.412 166 I HA 0.548 4.606 4.170 -0.186 0.000 0.296 166 I C 0.566 176.564 176.117 -0.199 0.000 0.987 166 I CA -0.501 60.670 61.300 -0.215 0.000 1.180 166 I CB 1.704 39.387 38.000 -0.527 0.000 1.340 166 I HN 0.715 nan 8.210 nan 0.000 0.455 167 G N 6.660 115.342 108.800 -0.196 0.000 2.415 167 G HA2 0.702 4.551 3.960 -0.186 0.000 0.327 167 G HA3 0.702 4.551 3.960 -0.186 0.000 0.327 167 G C -0.978 173.785 174.900 -0.228 0.000 1.182 167 G CA -0.523 44.462 45.100 -0.192 0.000 0.924 167 G HN 0.419 nan 8.290 nan 0.000 0.470 168 L N 2.026 123.120 121.223 -0.215 0.000 2.305 168 L HA 0.621 4.849 4.340 -0.186 0.000 0.284 168 L C -0.363 176.525 176.870 0.031 0.000 1.013 168 L CA -0.728 53.974 54.840 -0.230 0.000 0.819 168 L CB 1.785 43.466 42.059 -0.630 0.000 1.227 168 L HN 0.337 nan 8.230 nan 0.000 0.417 169 E N 1.994 122.258 120.200 0.106 0.000 2.390 169 E HA 0.165 4.404 4.350 -0.186 0.000 0.277 169 E C -0.896 175.797 176.600 0.157 0.000 0.939 169 E CA -0.308 56.183 56.400 0.150 0.000 0.769 169 E CB 2.795 32.550 29.700 0.091 0.000 1.251 169 E HN 0.694 nan 8.360 nan 0.000 0.450 170 D N -0.697 119.792 120.400 0.148 0.000 2.433 170 D HA 0.014 4.543 4.640 -0.186 0.000 0.211 170 D C 0.146 176.487 176.300 0.068 0.000 1.114 170 D CA -0.064 54.004 54.000 0.113 0.000 0.837 170 D CB 0.407 41.291 40.800 0.140 0.000 0.984 170 D HN 0.168 nan 8.370 nan 0.000 0.505 171 S N -1.019 114.718 115.700 0.062 0.000 2.568 171 S HA 0.313 4.672 4.470 -0.186 0.000 0.293 171 S C 0.878 175.485 174.600 0.011 0.000 1.089 171 S CA -0.650 57.569 58.200 0.030 0.000 0.945 171 S CB 2.663 65.885 63.200 0.038 0.000 1.077 171 S HN -0.102 nan 8.310 nan 0.000 0.485 172 Q N 1.174 120.965 119.800 -0.014 0.000 2.061 172 Q HA -0.097 4.132 4.340 -0.186 0.000 0.204 172 Q C 2.425 178.415 176.000 -0.016 0.000 0.984 172 Q CA 1.885 57.673 55.803 -0.024 0.000 0.846 172 Q CB -0.577 28.135 28.738 -0.042 0.000 0.902 172 Q HN 0.936 nan 8.270 nan 0.000 0.421 173 A N 0.753 123.567 122.820 -0.011 0.000 1.902 173 A HA -0.099 4.110 4.320 -0.186 0.000 0.217 173 A C 2.274 179.884 177.584 0.043 0.000 1.181 173 A CA 1.628 53.668 52.037 0.005 0.000 0.623 173 A CB -1.092 17.907 19.000 -0.002 0.000 0.818 173 A HN 0.486 nan 8.150 nan 0.000 0.443 174 G N -0.247 108.596 108.800 0.071 0.000 2.403 174 G HA2 -0.070 3.778 3.960 -0.186 0.000 0.216 174 G HA3 -0.070 3.778 3.960 -0.186 0.000 0.216 174 G C 1.384 176.285 174.900 0.002 0.000 1.154 174 G CA 0.922 46.108 45.100 0.143 0.000 0.784 174 G HN 0.335 nan 8.290 nan 0.000 0.538 175 I N 0.904 121.457 120.570 -0.028 0.000 2.208 175 I HA -0.176 3.883 4.170 -0.186 0.000 0.245 175 I C 2.710 178.768 176.117 -0.099 0.000 1.097 175 I CA 1.363 62.611 61.300 -0.086 0.000 1.363 175 I CB -0.989 36.981 38.000 -0.051 0.000 1.051 175 I HN 0.228 nan 8.210 nan 0.000 0.413 176 Q N 1.149 120.918 119.800 -0.053 0.000 2.084 176 Q HA -0.111 4.118 4.340 -0.186 0.000 0.202 176 Q C 2.251 178.223 176.000 -0.047 0.000 0.978 176 Q CA 2.258 58.035 55.803 -0.044 0.000 0.844 176 Q CB -0.331 28.393 28.738 -0.022 0.000 0.898 176 Q HN 0.462 nan 8.270 nan 0.000 0.426 177 A N 0.082 122.891 122.820 -0.017 0.000 1.902 177 A HA -0.158 4.050 4.320 -0.186 0.000 0.217 177 A C 2.128 179.636 177.584 -0.127 0.000 1.181 177 A CA 1.569 53.629 52.037 0.037 0.000 0.623 177 A CB -0.763 18.392 19.000 0.259 0.000 0.818 177 A HN 0.474 nan 8.150 nan 0.000 0.443 178 I N -0.541 119.772 120.570 -0.429 0.000 2.179 178 I HA -0.291 3.768 4.170 -0.186 0.000 0.242 178 I C 2.498 178.462 176.117 -0.255 0.000 1.088 178 I CA 1.710 62.656 61.300 -0.589 0.000 1.357 178 I CB -0.338 37.249 38.000 -0.687 0.000 1.051 178 I HN 0.279 nan 8.210 nan 0.000 0.409 179 K N 0.583 120.878 120.400 -0.175 0.000 2.020 179 K HA -0.229 3.980 4.320 -0.186 0.000 0.212 179 K C 1.578 178.135 176.600 -0.071 0.000 1.050 179 K CA 1.875 58.099 56.287 -0.105 0.000 0.929 179 K CB -0.248 32.205 32.500 -0.079 0.000 0.714 179 K HN 0.280 nan 8.250 nan 0.000 0.443 180 D N -0.197 120.170 120.400 -0.055 0.000 2.347 180 D HA -0.065 4.463 4.640 -0.186 0.000 0.215 180 D C 1.820 178.114 176.300 -0.010 0.000 0.976 180 D CA 0.865 54.851 54.000 -0.024 0.000 0.884 180 D CB 0.091 40.886 40.800 -0.009 0.000 0.915 180 D HN 0.217 nan 8.370 nan 0.000 0.526 181 S N -0.966 114.723 115.700 -0.019 0.000 2.446 181 S HA 0.149 4.507 4.470 -0.186 0.000 0.225 181 S C 1.861 176.466 174.600 0.008 0.000 1.016 181 S CA 1.036 59.240 58.200 0.008 0.000 0.943 181 S CB 0.372 63.591 63.200 0.032 0.000 0.786 181 S HN 0.264 nan 8.310 nan 0.000 0.508 182 G N 0.792 109.585 108.800 -0.012 0.000 2.213 182 G HA2 -0.066 3.782 3.960 -0.186 0.000 0.226 182 G HA3 -0.066 3.782 3.960 -0.186 0.000 0.226 182 G C 0.317 175.223 174.900 0.010 0.000 0.992 182 G CA 0.007 45.108 45.100 0.002 0.000 0.632 182 G HN 1.225 nan 8.290 nan 0.000 0.511 183 A N -0.193 122.624 122.820 -0.005 0.000 2.346 183 A HA 0.732 4.941 4.320 -0.186 0.000 0.252 183 A C 0.218 177.783 177.584 -0.033 0.000 1.089 183 A CA 0.258 52.301 52.037 0.009 0.000 0.797 183 A CB 0.700 19.686 19.000 -0.025 0.000 1.047 183 A HN 1.393 nan 8.150 nan 0.000 0.494 184 L N 2.526 123.758 121.223 0.016 0.000 2.260 184 L HA 0.475 4.704 4.340 -0.186 0.000 0.289 184 L C -2.163 174.655 176.870 -0.088 0.000 1.057 184 L CA -1.763 53.061 54.840 -0.026 0.000 0.811 184 L CB 1.233 43.322 42.059 0.050 0.000 1.184 184 L HN 0.420 nan 8.230 nan 0.000 0.429 185 P HA 0.333 nan 4.420 nan 0.000 0.290 185 P C -1.069 176.190 177.300 -0.069 0.000 1.276 185 P CA -0.182 62.840 63.100 -0.129 0.000 0.808 185 P CB 1.306 32.925 31.700 -0.135 0.000 0.966 186 I N 2.162 122.709 120.570 -0.038 0.000 2.439 186 I HA 0.386 4.444 4.170 -0.186 0.000 0.283 186 I C 0.858 177.074 176.117 0.166 0.000 1.023 186 I CA -0.633 60.717 61.300 0.084 0.000 1.100 186 I CB 1.967 40.066 38.000 0.165 0.000 1.238 186 I HN 0.323 nan 8.210 nan 0.000 0.445 187 G N 4.470 113.342 108.800 0.120 0.000 2.476 187 G HA2 0.503 4.352 3.960 -0.186 0.000 0.286 187 G HA3 0.503 4.352 3.960 -0.186 0.000 0.286 187 G C -1.024 173.930 174.900 0.091 0.000 1.177 187 G CA -0.401 44.763 45.100 0.107 0.000 0.870 187 G HN 0.367 nan 8.290 nan 0.000 0.528 188 V N 1.492 121.450 119.914 0.072 0.000 2.444 188 V HA 0.893 4.901 4.120 -0.186 0.000 0.294 188 V C 0.433 176.496 176.094 -0.051 0.000 1.022 188 V CA 1.096 63.353 62.300 -0.072 0.000 0.850 188 V CB 0.881 32.622 31.823 -0.137 0.000 0.992 188 V HN 1.891 nan 8.190 nan 0.000 0.426 189 G N 6.741 115.483 108.800 -0.097 0.000 2.291 189 G HA2 0.107 3.955 3.960 -0.186 0.000 0.249 189 G HA3 0.107 3.955 3.960 -0.186 0.000 0.249 189 G C -1.176 173.675 174.900 -0.081 0.000 1.340 189 G CA -0.888 44.168 45.100 -0.073 0.000 1.017 189 G HN 0.786 nan 8.290 nan 0.000 0.470 190 R N 1.324 121.787 120.500 -0.061 0.000 2.368 190 R HA 0.403 4.631 4.340 -0.186 0.000 0.302 190 R C -1.605 174.665 176.300 -0.050 0.000 1.002 190 R CA -1.422 54.642 56.100 -0.059 0.000 0.929 190 R CB 2.152 32.422 30.300 -0.049 0.000 1.073 190 R HN 0.295 nan 8.270 nan 0.000 0.464 191 P HA -0.150 nan 4.420 nan 0.000 0.220 191 P C 0.325 177.605 177.300 -0.034 0.000 1.148 191 P CA 1.192 64.268 63.100 -0.040 0.000 0.803 191 P CB 0.399 32.075 31.700 -0.040 0.000 0.782 192 E N -0.083 120.097 120.200 -0.034 0.000 2.209 192 E HA -0.166 4.073 4.350 -0.186 0.000 0.196 192 E C 1.618 178.199 176.600 -0.030 0.000 0.993 192 E CA 1.330 57.712 56.400 -0.030 0.000 0.819 192 E CB -0.518 29.165 29.700 -0.028 0.000 0.745 192 E HN 0.354 nan 8.360 nan 0.000 0.477 193 D N -1.085 119.295 120.400 -0.035 0.000 2.323 193 D HA 0.071 4.599 4.640 -0.186 0.000 0.218 193 D C 1.609 177.888 176.300 -0.034 0.000 0.973 193 D CA 0.528 54.506 54.000 -0.036 0.000 0.890 193 D CB 0.282 41.058 40.800 -0.040 0.000 1.011 193 D HN 0.181 nan 8.370 nan 0.000 0.499 194 L N -0.259 120.945 121.223 -0.031 0.000 2.638 194 L HA 0.335 4.564 4.340 -0.186 0.000 0.232 194 L C 0.835 177.689 176.870 -0.028 0.000 1.099 194 L CA 0.039 54.863 54.840 -0.027 0.000 0.883 194 L CB 0.535 42.581 42.059 -0.022 0.000 1.136 194 L HN 0.025 nan 8.230 nan 0.000 0.492 195 G N 1.455 110.238 108.800 -0.029 0.000 2.587 195 G HA2 -0.166 3.683 3.960 -0.186 0.000 0.686 195 G HA3 -0.166 3.683 3.960 -0.186 0.000 0.686 195 G C -0.583 174.301 174.900 -0.027 0.000 1.236 195 G CA -0.146 44.937 45.100 -0.027 0.000 0.820 195 G HN 0.261 nan 8.290 nan 0.000 0.645 196 D N -0.781 119.604 120.400 -0.025 0.000 2.424 196 D HA 0.131 4.660 4.640 -0.186 0.000 0.220 196 D C 0.976 177.262 176.300 -0.023 0.000 1.150 196 D CA 0.863 54.849 54.000 -0.024 0.000 0.831 196 D CB 0.228 41.015 40.800 -0.022 0.000 0.981 196 D HN 0.558 nan 8.370 nan 0.000 0.500 197 D N 0.591 120.976 120.400 -0.026 0.000 2.433 197 D HA 0.078 4.607 4.640 -0.186 0.000 0.211 197 D C 0.947 177.228 176.300 -0.032 0.000 1.114 197 D CA -0.316 53.667 54.000 -0.029 0.000 0.837 197 D CB 0.357 41.139 40.800 -0.030 0.000 0.984 197 D HN 0.494 nan 8.370 nan 0.000 0.505 198 I N -2.854 117.699 120.570 -0.029 0.000 3.108 198 I HA 0.540 4.599 4.170 -0.186 0.000 0.312 198 I C -0.506 175.604 176.117 -0.011 0.000 1.095 198 I CA -1.441 59.842 61.300 -0.028 0.000 1.000 198 I CB 2.220 40.199 38.000 -0.034 0.000 1.229 198 I HN -0.392 nan 8.210 nan 0.000 0.454 199 V N 4.188 124.102 119.914 0.000 0.000 2.572 199 V HA 0.247 4.255 4.120 -0.186 0.000 0.291 199 V C 0.177 176.306 176.094 0.057 0.000 1.039 199 V CA 0.173 62.499 62.300 0.043 0.000 1.055 199 V CB 0.442 32.302 31.823 0.062 0.000 0.969 199 V HN 0.348 nan 8.190 nan 0.000 0.482 200 I N 5.725 126.319 120.570 0.039 0.000 2.582 200 I HA 0.512 4.571 4.170 -0.186 0.000 0.292 200 I C -0.184 175.885 176.117 -0.080 0.000 1.066 200 I CA -0.557 60.739 61.300 -0.007 0.000 1.053 200 I CB 2.029 40.005 38.000 -0.040 0.000 1.241 200 I HN 0.473 nan 8.210 nan 0.000 0.421 201 V N 4.332 124.146 119.914 -0.168 0.000 2.769 201 V HA 0.637 4.646 4.120 -0.186 0.000 0.312 201 V C -2.143 173.714 176.094 -0.396 0.000 1.058 201 V CA -1.547 60.512 62.300 -0.401 0.000 0.952 201 V CB 1.830 33.349 31.823 -0.506 0.000 1.019 201 V HN 0.563 nan 8.190 nan 0.000 0.445 202 P HA 0.101 nan 4.420 nan 0.000 0.227 202 P C -0.219 176.932 177.300 -0.249 0.000 1.161 202 P CA 1.102 64.020 63.100 -0.303 0.000 0.788 202 P CB 0.007 31.543 31.700 -0.273 0.000 0.822 203 D N -3.611 116.630 120.400 -0.264 0.000 2.622 203 D HA 0.123 4.651 4.640 -0.186 0.000 0.255 203 D C 0.644 176.774 176.300 -0.284 0.000 1.246 203 D CA -0.597 53.257 54.000 -0.243 0.000 0.795 203 D CB 0.039 40.741 40.800 -0.163 0.000 1.369 203 D HN -0.276 nan 8.370 nan 0.000 0.425 204 T N -2.309 112.053 114.554 -0.319 0.000 3.072 204 T HA -0.102 4.136 4.350 -0.186 0.000 0.266 204 T C 1.752 176.402 174.700 -0.083 0.000 1.127 204 T CA 1.094 63.047 62.100 -0.244 0.000 1.107 204 T CB -0.648 68.213 68.868 -0.010 0.000 0.910 204 T HN 0.494 nan 8.240 nan 0.000 0.513 205 S N 1.279 116.923 115.700 -0.093 0.000 2.442 205 S HA -0.206 4.152 4.470 -0.186 0.000 0.236 205 S C 1.794 176.296 174.600 -0.163 0.000 1.007 205 S CA 0.640 58.782 58.200 -0.097 0.000 0.965 205 S CB -1.006 62.108 63.200 -0.145 0.000 0.773 205 S HN 0.728 nan 8.310 nan 0.000 0.504 206 H N -0.442 118.497 119.070 -0.219 0.000 2.529 206 H HA 0.087 4.517 4.556 -0.209 0.000 0.277 206 H C -0.172 175.099 175.328 -0.096 0.000 0.999 206 H CA 0.534 56.403 56.048 -0.299 0.000 1.256 206 H CB -0.134 29.326 29.762 -0.503 0.000 1.402 206 H HN 0.593 nan 8.280 nan 0.000 0.566 207 Y N 2.881 123.237 120.300 0.093 0.000 2.570 207 Y HA 0.031 4.483 4.550 -0.163 0.000 0.336 207 Y C 0.781 176.761 175.900 0.133 0.000 1.284 207 Y CA -0.785 57.405 58.100 0.151 0.000 1.761 207 Y CB -0.093 38.443 38.460 0.126 0.000 1.724 207 Y HN 0.024 nan 8.280 nan 0.000 0.455 208 T N -1.867 112.872 114.554 0.309 0.000 2.945 208 T HA 0.179 4.418 4.350 -0.186 0.000 0.286 208 T C 0.766 175.605 174.700 0.232 0.000 1.025 208 T CA -1.007 61.222 62.100 0.215 0.000 1.039 208 T CB 1.867 70.829 68.868 0.156 0.000 1.068 208 T HN 0.415 nan 8.240 nan 0.000 0.497 209 L N 1.302 122.629 121.223 0.175 0.000 2.079 209 L HA -0.073 4.156 4.340 -0.186 0.000 0.210 209 L C 2.461 179.443 176.870 0.186 0.000 1.081 209 L CA 1.883 56.831 54.840 0.180 0.000 0.752 209 L CB -1.060 41.076 42.059 0.128 0.000 0.896 209 L HN 0.798 nan 8.230 nan 0.000 0.433 210 E N -0.484 119.815 120.200 0.165 0.000 2.049 210 E HA -0.326 3.913 4.350 -0.186 0.000 0.198 210 E C 2.219 178.949 176.600 0.217 0.000 1.007 210 E CA 1.953 58.450 56.400 0.161 0.000 0.809 210 E CB -1.301 28.481 29.700 0.137 0.000 0.749 210 E HN 0.566 nan 8.360 nan 0.000 0.450 211 F N 1.355 121.368 119.950 0.104 0.000 2.146 211 F HA -0.064 4.359 4.527 -0.174 0.000 0.298 211 F C 2.091 177.963 175.800 0.120 0.000 1.096 211 F CA 0.636 58.703 58.000 0.111 0.000 1.275 211 F CB -0.228 38.845 39.000 0.123 0.000 1.008 211 F HN -0.099 nan 8.300 nan 0.000 0.480 212 L N 0.795 122.044 121.223 0.043 0.000 2.042 212 L HA -0.242 3.986 4.340 -0.186 0.000 0.210 212 L C 2.337 179.224 176.870 0.028 0.000 1.076 212 L CA 1.829 56.596 54.840 -0.122 0.000 0.749 212 L CB -1.074 40.893 42.059 -0.153 0.000 0.893 212 L HN 0.072 nan 8.230 nan 0.000 0.432 213 K N -0.757 119.768 120.400 0.209 0.000 2.026 213 K HA -0.229 3.980 4.320 -0.186 0.000 0.208 213 K C 2.076 178.761 176.600 0.141 0.000 1.048 213 K CA 1.507 57.946 56.287 0.254 0.000 0.929 213 K CB -0.242 32.362 32.500 0.173 0.000 0.713 213 K HN 0.350 nan 8.250 nan 0.000 0.439 214 E N 0.892 121.114 120.200 0.038 0.000 2.070 214 E HA -0.218 4.021 4.350 -0.186 0.000 0.197 214 E C 1.911 178.455 176.600 -0.094 0.000 1.004 214 E CA 1.492 57.888 56.400 -0.007 0.000 0.805 214 E CB 0.116 29.839 29.700 0.039 0.000 0.744 214 E HN 0.059 nan 8.360 nan 0.000 0.451 215 V N 0.723 120.471 119.914 -0.277 0.000 2.323 215 V HA -0.215 3.794 4.120 -0.186 0.000 0.244 215 V C 2.068 178.129 176.094 -0.055 0.000 1.041 215 V CA 1.765 63.907 62.300 -0.263 0.000 1.025 215 V CB -0.773 30.769 31.823 -0.468 0.000 0.656 215 V HN 0.543 nan 8.190 nan 0.000 0.451 216 W N 0.287 121.503 121.300 -0.139 0.000 2.338 216 W HA -0.228 4.319 4.660 -0.188 0.000 0.304 216 W C 2.296 178.810 176.519 -0.009 0.000 1.212 216 W CA 2.046 59.370 57.345 -0.035 0.000 1.264 216 W CB -0.157 29.383 29.460 0.133 0.000 1.142 216 W HN 0.321 nan 8.180 nan 0.000 0.512 217 L N 1.074 122.396 121.223 0.165 0.000 2.093 217 L HA -0.037 4.191 4.340 -0.186 0.000 0.208 217 L C 0.770 177.620 176.870 -0.032 0.000 1.085 217 L CA 2.265 57.143 54.840 0.064 0.000 0.755 217 L CB -0.730 41.383 42.059 0.090 0.000 0.904 217 L HN 0.251 nan 8.230 nan 0.000 0.435 218 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 218 Q HA 0.000 4.229 4.340 -0.186 0.000 0.214 218 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 218 Q CB 0.000 28.672 28.738 -0.110 0.000 1.108 218 Q HN 0.000 nan 8.270 nan 0.000 0.481