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 3bz2_1_D DATA FIRST_RESID 13 DATA SEQUENCE GWFDILDDWL KRDRFVFVGW SGILLFPCAY LALGGWLTGT TFVTSWYTHG DATA SEQUENCE LASSYLEGCN FLTVAVSTPA NSMGHSLLLL WGPEAQGDFT RWCQLGGLWT DATA SEQUENCE FIALHGAFGL IGFMLRQFEI ARLVGVRPYN AIAFSAPIAV FVSVFLIYPL DATA SEQUENCE GQSSWFFAPS FGVAAIFRFL LFFQGFHNWT LNPFHMMGVA GVLGGALLCA DATA SEQUENCE IHGATVENTL FQDGEGASTF RAFNPTQAEE TYSMVTANRF WSQIFGIAFS DATA SEQUENCE NKRWLHFFML FVPVTGLWMS AIGVVGLALN LRSYDFISQE IRAAEDPEFE DATA SEQUENCE TFYTKNLLLN EGIRAWMAPQ DQPHENFVFP EEVLPRGNAL 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 13 G C 0.000 174.866 174.900 -0.057 0.000 0.946 13 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 14 W N 2.427 123.796 121.300 0.114 0.000 2.305 14 W HA -0.210 4.463 4.660 0.020 0.000 0.308 14 W C 1.490 178.092 176.519 0.139 0.000 1.226 14 W CA 1.527 58.930 57.345 0.097 0.000 1.253 14 W CB -0.889 28.619 29.460 0.080 0.000 1.146 14 W HN 0.445 nan 8.180 nan 0.000 0.507 15 F N 3.219 122.389 119.950 -1.300 0.000 2.043 15 F HA -0.284 4.255 4.527 0.020 0.000 0.297 15 F C 1.834 177.482 175.800 -0.254 0.000 1.118 15 F CA 2.769 60.175 58.000 -0.990 0.000 1.202 15 F CB -0.835 37.498 39.000 -1.111 0.000 0.965 15 F HN -0.199 nan 8.300 nan 0.000 0.482 16 D N 0.236 120.560 120.400 -0.127 0.000 2.263 16 D HA -0.146 4.507 4.640 0.020 0.000 0.208 16 D C 2.232 178.471 176.300 -0.103 0.000 0.971 16 D CA 1.480 55.426 54.000 -0.090 0.000 0.867 16 D CB -0.177 40.645 40.800 0.036 0.000 0.929 16 D HN 0.398 nan 8.370 nan 0.000 0.492 17 I N -0.189 120.344 120.570 -0.062 0.000 2.480 17 I HA -0.121 4.061 4.170 0.020 0.000 0.251 17 I C 1.981 178.085 176.117 -0.022 0.000 1.124 17 I CA 0.253 61.552 61.300 -0.000 0.000 1.444 17 I CB -0.007 38.032 38.000 0.065 0.000 1.098 17 I HN 0.056 nan 8.210 nan 0.000 0.428 18 L N 1.123 122.307 121.223 -0.065 0.000 2.017 18 L HA -0.247 4.105 4.340 0.020 0.000 0.208 18 L C 2.189 178.859 176.870 -0.334 0.000 1.073 18 L CA 1.993 56.752 54.840 -0.136 0.000 0.745 18 L CB -0.830 41.190 42.059 -0.064 0.000 0.894 18 L HN 0.293 nan 8.230 nan 0.000 0.432 19 D N -0.535 119.587 120.400 -0.463 0.000 2.137 19 D HA -0.286 4.366 4.640 0.020 0.000 0.193 19 D C 1.637 177.780 176.300 -0.262 0.000 0.993 19 D CA 1.995 55.713 54.000 -0.471 0.000 0.846 19 D CB -0.205 40.430 40.800 -0.274 0.000 0.990 19 D HN 0.406 nan 8.370 nan 0.000 0.448 20 D N -0.405 119.914 120.400 -0.135 0.000 2.370 20 D HA -0.235 4.417 4.640 0.020 0.000 0.190 20 D C 1.658 177.911 176.300 -0.079 0.000 1.019 20 D CA 1.994 55.953 54.000 -0.070 0.000 0.869 20 D CB -0.662 40.128 40.800 -0.016 0.000 0.944 20 D HN 0.462 nan 8.370 nan 0.000 0.456 21 W N 0.830 122.004 121.300 -0.210 0.000 2.332 21 W HA -0.186 4.486 4.660 0.021 0.000 0.321 21 W C 2.190 178.542 176.519 -0.278 0.000 1.219 21 W CA 1.622 58.842 57.345 -0.209 0.000 1.277 21 W CB -0.620 28.724 29.460 -0.193 0.000 1.161 21 W HN 0.026 nan 8.180 nan 0.000 0.476 22 L N 0.438 121.580 121.223 -0.136 0.000 1.971 22 L HA -0.277 4.075 4.340 0.020 0.000 0.215 22 L C 2.163 178.678 176.870 -0.593 0.000 1.072 22 L CA 1.896 56.507 54.840 -0.382 0.000 0.758 22 L CB -1.202 40.558 42.059 -0.498 0.000 0.889 22 L HN -0.114 nan 8.230 nan 0.000 0.433 23 K N 0.203 120.347 120.400 -0.426 0.000 2.611 23 K HA -0.038 4.294 4.320 0.020 0.000 0.193 23 K C 0.637 177.069 176.600 -0.280 0.000 1.026 23 K CA -0.087 56.013 56.287 -0.312 0.000 1.063 23 K CB -0.209 32.265 32.500 -0.043 0.000 0.839 23 K HN 0.164 nan 8.250 nan 0.000 0.505 24 R N 1.716 121.961 120.500 -0.424 0.000 2.491 24 R HA -0.034 4.318 4.340 0.020 0.000 0.283 24 R C -0.692 175.431 176.300 -0.295 0.000 1.072 24 R CA -0.129 55.765 56.100 -0.343 0.000 1.048 24 R CB 0.437 30.447 30.300 -0.483 0.000 0.983 24 R HN -0.077 nan 8.270 nan 0.000 0.450 25 D N 3.327 123.653 120.400 -0.123 0.000 2.398 25 D HA 0.041 4.693 4.640 0.020 0.000 0.250 25 D C -0.050 176.220 176.300 -0.050 0.000 1.287 25 D CA 0.210 54.199 54.000 -0.018 0.000 0.992 25 D CB 0.351 41.169 40.800 0.031 0.000 1.071 25 D HN 0.359 nan 8.370 nan 0.000 0.514 26 R N 1.869 122.322 120.500 -0.078 0.000 2.601 26 R HA 0.297 4.649 4.340 0.020 0.000 0.220 26 R C 0.843 177.194 176.300 0.086 0.000 1.329 26 R CA -0.847 55.225 56.100 -0.046 0.000 1.043 26 R CB -0.044 30.171 30.300 -0.142 0.000 1.807 26 R HN 0.307 nan 8.270 nan 0.000 0.537 27 F N 0.523 120.440 119.950 -0.055 0.000 2.187 27 F HA 0.095 4.634 4.527 0.021 0.000 0.295 27 F C 0.610 176.417 175.800 0.012 0.000 1.091 27 F CA 0.796 58.785 58.000 -0.019 0.000 1.308 27 F CB 0.534 39.518 39.000 -0.028 0.000 1.030 27 F HN -0.041 nan 8.300 nan 0.000 0.487 28 V N 2.440 122.364 119.914 0.017 0.000 2.250 28 V HA 0.118 4.250 4.120 0.020 0.000 0.268 28 V C -0.521 175.600 176.094 0.045 0.000 1.043 28 V CA -0.998 61.285 62.300 -0.029 0.000 0.814 28 V CB -0.159 31.653 31.823 -0.018 0.000 1.072 28 V HN 0.154 nan 8.190 nan 0.000 0.451 29 F N 4.553 124.470 119.950 -0.056 0.000 2.548 29 F HA -0.010 4.529 4.527 0.021 0.000 0.403 29 F C 1.115 176.948 175.800 0.054 0.000 1.004 29 F CA 0.703 58.678 58.000 -0.041 0.000 1.177 29 F CB 0.746 39.717 39.000 -0.048 0.000 0.974 29 F HN 0.299 nan 8.300 nan 0.000 0.541 30 V N 5.740 125.373 119.914 -0.469 0.000 2.403 30 V HA 0.380 4.512 4.120 0.020 0.000 0.228 30 V C 1.358 177.355 176.094 -0.162 0.000 1.082 30 V CA 0.841 63.062 62.300 -0.132 0.000 1.073 30 V CB -1.257 30.419 31.823 -0.245 0.000 0.696 30 V HN 1.318 nan 8.190 nan 0.000 0.485 31 G N -1.826 106.659 108.800 -0.524 0.000 2.781 31 G HA2 -0.234 3.738 3.960 0.020 0.000 0.683 31 G HA3 -0.234 3.738 3.960 0.020 0.000 0.683 31 G C -0.165 174.774 174.900 0.065 0.000 1.390 31 G CA 0.155 45.154 45.100 -0.169 0.000 0.850 31 G HN 0.340 nan 8.290 nan 0.000 0.557 32 W N 0.793 122.154 121.300 0.101 0.000 2.335 32 W HA -0.089 4.583 4.660 0.020 0.000 0.311 32 W C 3.196 179.788 176.519 0.121 0.000 1.213 32 W CA 2.918 60.324 57.345 0.102 0.000 1.274 32 W CB -0.487 29.029 29.460 0.095 0.000 1.148 32 W HN 1.071 nan 8.180 nan 0.000 0.498 33 S N 0.063 115.990 115.700 0.378 0.000 2.380 33 S HA -0.236 4.246 4.470 0.020 0.000 0.229 33 S C 2.062 176.765 174.600 0.172 0.000 1.043 33 S CA 1.628 59.966 58.200 0.230 0.000 1.038 33 S CB -1.605 61.688 63.200 0.154 0.000 0.872 33 S HN 0.324 nan 8.310 nan 0.000 0.456 34 G N 1.941 110.864 108.800 0.204 0.000 2.475 34 G HA2 -0.146 3.826 3.960 0.020 0.000 0.220 34 G HA3 -0.146 3.826 3.960 0.020 0.000 0.220 34 G C 1.368 176.460 174.900 0.320 0.000 1.125 34 G CA 1.041 46.302 45.100 0.268 0.000 0.755 34 G HN 0.646 nan 8.290 nan 0.000 0.565 35 I N -0.423 120.307 120.570 0.266 0.000 2.530 35 I HA -0.111 4.071 4.170 0.020 0.000 0.257 35 I C 2.362 178.589 176.117 0.183 0.000 1.179 35 I CA 0.519 61.957 61.300 0.230 0.000 1.440 35 I CB -0.083 38.066 38.000 0.249 0.000 1.087 35 I HN 0.222 nan 8.210 nan 0.000 0.440 36 L N -0.466 120.852 121.223 0.159 0.000 2.433 36 L HA 0.097 4.449 4.340 0.020 0.000 0.200 36 L C 1.897 178.820 176.870 0.088 0.000 1.059 36 L CA 1.038 55.944 54.840 0.110 0.000 0.835 36 L CB -0.473 41.656 42.059 0.116 0.000 1.076 36 L HN 0.006 nan 8.230 nan 0.000 0.481 37 L N -0.133 121.107 121.223 0.029 0.000 1.933 37 L HA -0.212 4.140 4.340 0.020 0.000 0.220 37 L C 2.321 179.151 176.870 -0.067 0.000 1.078 37 L CA 2.328 57.114 54.840 -0.090 0.000 0.773 37 L CB -1.068 40.796 42.059 -0.325 0.000 0.890 37 L HN 0.248 nan 8.230 nan 0.000 0.434 38 F N -0.269 119.753 119.950 0.120 0.000 2.120 38 F HA -0.164 4.375 4.527 0.020 0.000 0.300 38 F C -0.152 175.733 175.800 0.142 0.000 1.095 38 F CA 1.907 59.976 58.000 0.115 0.000 1.249 38 F CB -2.554 36.488 39.000 0.070 0.000 0.995 38 F HN 0.244 nan 8.300 nan 0.000 0.480 39 P HA -0.137 nan 4.420 nan 0.000 0.214 39 P C 1.704 179.171 177.300 0.278 0.000 1.163 39 P CA 1.937 65.191 63.100 0.257 0.000 0.883 39 P CB -0.177 31.633 31.700 0.184 0.000 0.788 40 C N -0.207 119.212 119.300 0.198 0.000 2.548 40 C HA -0.007 4.465 4.460 0.020 0.000 0.284 40 C C 2.913 177.992 174.990 0.149 0.000 1.252 40 C CA 1.213 60.338 59.018 0.179 0.000 1.725 40 C CB -1.878 25.912 27.740 0.083 0.000 2.098 40 C HN 0.237 nan 8.230 nan 0.000 0.471 41 A N -0.443 122.439 122.820 0.104 0.000 1.954 41 A HA -0.332 4.000 4.320 0.020 0.000 0.222 41 A C 2.031 179.703 177.584 0.147 0.000 1.199 41 A CA 2.608 54.686 52.037 0.069 0.000 0.657 41 A CB -1.133 17.900 19.000 0.055 0.000 0.823 41 A HN 0.764 nan 8.150 nan 0.000 0.463 42 Y N -0.497 119.871 120.300 0.113 0.000 2.220 42 Y HA -0.035 4.527 4.550 0.020 0.000 0.291 42 Y C 1.913 177.888 175.900 0.125 0.000 1.129 42 Y CA 1.312 59.491 58.100 0.132 0.000 1.161 42 Y CB -0.204 38.357 38.460 0.169 0.000 0.997 42 Y HN 0.184 nan 8.280 nan 0.000 0.522 43 L N 0.293 121.613 121.223 0.160 0.000 2.083 43 L HA -0.137 4.215 4.340 0.020 0.000 0.209 43 L C 2.664 179.522 176.870 -0.022 0.000 1.083 43 L CA 1.826 56.710 54.840 0.073 0.000 0.752 43 L CB -1.918 40.187 42.059 0.078 0.000 0.899 43 L HN 0.363 nan 8.230 nan 0.000 0.433 44 A N -0.622 122.142 122.820 -0.094 0.000 1.845 44 A HA -0.217 4.116 4.320 0.020 0.000 0.215 44 A C 2.279 179.800 177.584 -0.105 0.000 1.195 44 A CA 1.794 53.726 52.037 -0.174 0.000 0.616 44 A CB -1.010 17.851 19.000 -0.233 0.000 0.832 44 A HN 0.330 nan 8.150 nan 0.000 0.443 45 L N 0.252 121.426 121.223 -0.083 0.000 2.043 45 L HA -0.093 4.259 4.340 0.020 0.000 0.212 45 L C 2.357 179.244 176.870 0.029 0.000 1.075 45 L CA 2.432 57.261 54.840 -0.017 0.000 0.752 45 L CB -1.052 41.008 42.059 0.000 0.000 0.891 45 L HN 0.334 nan 8.230 nan 0.000 0.432 46 G N -1.237 107.501 108.800 -0.103 0.000 2.433 46 G HA2 -0.193 3.779 3.960 0.020 0.000 0.216 46 G HA3 -0.193 3.779 3.960 0.020 0.000 0.216 46 G C 1.540 176.456 174.900 0.026 0.000 1.186 46 G CA 0.549 45.572 45.100 -0.128 0.000 0.779 46 G HN 0.590 nan 8.290 nan 0.000 0.543 47 G N -0.163 108.710 108.800 0.121 0.000 2.469 47 G HA2 -0.275 3.697 3.960 0.020 0.000 0.219 47 G HA3 -0.275 3.697 3.960 0.020 0.000 0.219 47 G C 1.549 176.501 174.900 0.087 0.000 1.150 47 G CA 1.080 46.267 45.100 0.145 0.000 0.763 47 G HN 0.446 nan 8.290 nan 0.000 0.561 48 W N 1.235 122.479 121.300 -0.093 0.000 2.352 48 W HA -0.012 4.660 4.660 0.021 0.000 0.322 48 W C 2.463 178.952 176.519 -0.050 0.000 1.208 48 W CA 1.467 58.744 57.345 -0.112 0.000 1.286 48 W CB -0.748 28.612 29.460 -0.167 0.000 1.167 48 W HN 0.127 nan 8.180 nan 0.000 0.469 49 L N 0.212 121.430 121.223 -0.009 0.000 2.129 49 L HA -0.310 4.042 4.340 0.020 0.000 0.212 49 L C 2.316 179.088 176.870 -0.163 0.000 1.087 49 L CA 1.846 56.589 54.840 -0.162 0.000 0.757 49 L CB -1.264 40.817 42.059 0.037 0.000 0.896 49 L HN 0.047 nan 8.230 nan 0.000 0.434 50 T N -0.681 113.839 114.554 -0.057 0.000 2.668 50 T HA -0.099 4.263 4.350 0.020 0.000 0.258 50 T C 1.882 176.568 174.700 -0.024 0.000 1.051 50 T CA 1.289 63.422 62.100 0.055 0.000 1.155 50 T CB -0.751 68.188 68.868 0.119 0.000 0.864 50 T HN 0.512 nan 8.240 nan 0.000 0.413 51 G N 1.359 110.105 108.800 -0.090 0.000 2.469 51 G HA2 -0.268 3.704 3.960 0.020 0.000 0.219 51 G HA3 -0.268 3.704 3.960 0.020 0.000 0.219 51 G C 1.699 176.421 174.900 -0.298 0.000 1.150 51 G CA 1.683 46.700 45.100 -0.138 0.000 0.763 51 G HN 0.489 nan 8.290 nan 0.000 0.561 52 T N 0.364 114.603 114.554 -0.524 0.000 2.721 52 T HA -0.205 4.157 4.350 0.020 0.000 0.268 52 T C 2.587 176.783 174.700 -0.840 0.000 1.038 52 T CA 2.343 63.977 62.100 -0.777 0.000 1.145 52 T CB -0.424 67.810 68.868 -1.056 0.000 0.858 52 T HN 0.631 nan 8.240 nan 0.000 0.459 53 T N -1.510 112.716 114.554 -0.547 0.000 3.000 53 T HA 0.236 4.599 4.350 0.020 0.000 0.248 53 T C 1.353 175.720 174.700 -0.555 0.000 1.034 53 T CA -0.086 61.732 62.100 -0.470 0.000 1.060 53 T CB -0.079 68.500 68.868 -0.481 0.000 0.983 53 T HN 0.274 nan 8.240 nan 0.000 0.482 54 F N 1.413 121.328 119.950 -0.060 0.000 2.577 54 F HA 0.510 5.049 4.527 0.021 0.000 0.276 54 F C 0.868 176.646 175.800 -0.036 0.000 1.032 54 F CA -0.848 57.139 58.000 -0.023 0.000 1.297 54 F CB 0.002 39.010 39.000 0.014 0.000 1.061 54 F HN -0.085 nan 8.300 nan 0.000 0.680 55 V N 0.671 120.657 119.914 0.119 0.000 2.732 55 V HA 0.327 4.459 4.120 0.020 0.000 0.297 55 V C 0.471 176.563 176.094 -0.003 0.000 1.060 55 V CA -0.403 61.924 62.300 0.045 0.000 1.038 55 V CB 1.260 33.074 31.823 -0.016 0.000 1.003 55 V HN 0.177 nan 8.190 nan 0.000 0.481 56 T N 1.664 116.233 114.554 0.026 0.000 2.948 56 T HA 0.365 4.727 4.350 0.020 0.000 0.285 56 T C 0.560 175.277 174.700 0.029 0.000 1.019 56 T CA -0.355 61.756 62.100 0.020 0.000 1.013 56 T CB 1.525 70.418 68.868 0.041 0.000 1.117 56 T HN 0.683 nan 8.240 nan 0.000 0.533 57 S N 1.478 117.196 115.700 0.031 0.000 2.741 57 S HA 0.156 4.638 4.470 0.020 0.000 0.247 57 S C 0.904 175.568 174.600 0.106 0.000 1.050 57 S CA -0.789 57.418 58.200 0.011 0.000 1.025 57 S CB -0.061 63.071 63.200 -0.113 0.000 0.897 57 S HN 0.752 nan 8.310 nan 0.000 0.508 58 W N 1.168 122.361 121.300 -0.179 0.000 2.380 58 W HA -0.185 4.487 4.660 0.020 0.000 0.317 58 W C 0.655 176.976 176.519 -0.330 0.000 1.196 58 W CA 1.038 58.193 57.345 -0.317 0.000 1.307 58 W CB -0.221 28.897 29.460 -0.570 0.000 1.157 58 W HN 0.422 nan 8.180 nan 0.000 0.483 59 Y N 0.074 120.439 120.300 0.108 0.000 2.639 59 Y HA -0.110 4.452 4.550 0.021 0.000 0.297 59 Y C 2.642 178.521 175.900 -0.036 0.000 1.151 59 Y CA 1.570 59.650 58.100 -0.033 0.000 1.335 59 Y CB -1.086 37.395 38.460 0.035 0.000 0.994 59 Y HN -0.138 nan 8.280 nan 0.000 0.548 60 T N -2.276 112.338 114.554 0.100 0.000 3.071 60 T HA 0.069 4.431 4.350 0.020 0.000 0.239 60 T C 1.111 176.018 174.700 0.346 0.000 0.997 60 T CA 0.767 62.981 62.100 0.190 0.000 1.134 60 T CB 0.065 69.045 68.868 0.187 0.000 0.928 60 T HN 0.444 nan 8.240 nan 0.000 0.453 61 H N -0.965 118.116 119.070 0.018 0.000 3.078 61 H HA 0.340 4.908 4.556 0.020 0.000 0.263 61 H C 1.099 176.402 175.328 -0.042 0.000 1.177 61 H CA -0.052 56.036 56.048 0.067 0.000 1.128 61 H CB 0.890 30.721 29.762 0.115 0.000 1.623 61 H HN 0.484 nan 8.280 nan 0.000 0.592 62 G N 2.092 110.833 108.800 -0.097 0.000 2.295 62 G HA2 -0.277 3.696 3.960 0.020 0.000 0.287 62 G HA3 -0.277 3.696 3.960 0.020 0.000 0.287 62 G C -0.289 174.715 174.900 0.172 0.000 1.055 62 G CA 0.338 45.209 45.100 -0.381 0.000 0.922 62 G HN 0.258 nan 8.290 nan 0.000 0.503 63 L N -0.782 120.640 121.223 0.331 0.000 2.422 63 L HA 0.765 5.117 4.340 0.020 0.000 0.264 63 L C 0.509 177.505 176.870 0.211 0.000 0.984 63 L CA -0.927 54.081 54.840 0.281 0.000 0.819 63 L CB 2.203 44.354 42.059 0.154 0.000 1.330 63 L HN 0.318 nan 8.230 nan 0.000 0.410 64 A N 1.066 123.954 122.820 0.114 0.000 2.366 64 A HA 0.545 4.877 4.320 0.020 0.000 0.272 64 A C 0.540 178.113 177.584 -0.019 0.000 1.135 64 A CA 0.082 52.121 52.037 0.003 0.000 0.804 64 A CB 0.460 19.433 19.000 -0.045 0.000 1.064 64 A HN 0.811 nan 8.150 nan 0.000 0.499 65 S N 0.190 115.854 115.700 -0.060 0.000 2.960 65 S HA 0.366 4.848 4.470 0.020 0.000 0.256 65 S C 0.126 174.606 174.600 -0.199 0.000 1.017 65 S CA 0.327 58.460 58.200 -0.111 0.000 1.144 65 S CB -0.689 62.447 63.200 -0.107 0.000 1.109 65 S HN 1.538 nan 8.310 nan 0.000 0.638 66 S N -0.095 115.488 115.700 -0.194 0.000 2.627 66 S HA 0.672 5.155 4.470 0.020 0.000 0.283 66 S C 0.188 174.646 174.600 -0.236 0.000 1.127 66 S CA -0.692 57.323 58.200 -0.309 0.000 0.863 66 S CB 0.448 63.527 63.200 -0.201 0.000 1.121 66 S HN -0.002 nan 8.310 nan 0.000 0.479 67 Y N 0.565 120.773 120.300 -0.153 0.000 2.114 67 Y HA -0.070 4.492 4.550 0.020 0.000 0.282 67 Y C 2.338 178.181 175.900 -0.096 0.000 1.165 67 Y CA 1.215 59.237 58.100 -0.129 0.000 1.148 67 Y CB -0.841 37.510 38.460 -0.182 0.000 0.972 67 Y HN 0.627 nan 8.280 nan 0.000 0.504 68 L N 0.511 121.760 121.223 0.043 0.000 2.197 68 L HA -0.236 4.117 4.340 0.020 0.000 0.215 68 L C 1.723 178.613 176.870 0.033 0.000 1.095 68 L CA 1.887 56.763 54.840 0.061 0.000 0.764 68 L CB -0.494 41.644 42.059 0.131 0.000 0.897 68 L HN 0.292 nan 8.230 nan 0.000 0.436 69 E N -1.914 118.285 120.200 -0.001 0.000 2.415 69 E HA 0.236 4.598 4.350 0.020 0.000 0.197 69 E C 1.352 177.941 176.600 -0.019 0.000 1.007 69 E CA 0.555 56.937 56.400 -0.030 0.000 0.890 69 E CB 0.290 29.951 29.700 -0.066 0.000 0.891 69 E HN 0.534 nan 8.360 nan 0.000 0.496 70 G N 0.694 109.502 108.800 0.012 0.000 2.227 70 G HA2 -0.186 3.786 3.960 0.020 0.000 0.168 70 G HA3 -0.186 3.786 3.960 0.020 0.000 0.168 70 G C 0.230 175.158 174.900 0.048 0.000 1.006 70 G CA -0.457 44.660 45.100 0.028 0.000 0.684 70 G HN 0.227 nan 8.290 nan 0.000 0.489 71 C N 1.755 121.078 119.300 0.038 0.000 2.605 71 C HA 0.628 5.101 4.460 0.020 0.000 0.404 71 C C 0.929 176.019 174.990 0.167 0.000 1.284 71 C CA 0.127 59.168 59.018 0.037 0.000 2.199 71 C CB 0.082 27.778 27.740 -0.072 0.000 2.647 71 C HN 0.815 nan 8.230 nan 0.000 0.604 72 N N 0.264 119.060 118.700 0.160 0.000 2.485 72 N HA 0.321 5.073 4.740 0.020 0.000 0.280 72 N C 0.412 176.111 175.510 0.315 0.000 1.205 72 N CA -0.836 52.371 53.050 0.262 0.000 0.959 72 N CB 0.123 38.715 38.487 0.176 0.000 1.206 72 N HN 0.509 nan 8.380 nan 0.000 0.545 73 F N -0.030 120.088 119.950 0.281 0.000 2.257 73 F HA -0.128 4.410 4.527 0.019 0.000 0.302 73 F C 1.005 176.902 175.800 0.162 0.000 1.056 73 F CA 1.505 59.656 58.000 0.251 0.000 1.353 73 F CB -0.157 38.955 39.000 0.188 0.000 1.064 73 F HN 0.489 nan 8.300 nan 0.000 0.520 74 L N -0.912 120.256 121.223 -0.092 0.000 2.168 74 L HA -0.050 4.302 4.340 0.020 0.000 0.203 74 L C 2.474 179.266 176.870 -0.129 0.000 1.078 74 L CA 1.336 56.067 54.840 -0.183 0.000 0.780 74 L CB -0.888 41.193 42.059 0.037 0.000 0.939 74 L HN 0.224 nan 8.230 nan 0.000 0.451 75 T N -2.173 112.354 114.554 -0.044 0.000 3.081 75 T HA 0.087 4.449 4.350 0.020 0.000 0.255 75 T C 0.758 175.402 174.700 -0.094 0.000 1.113 75 T CA 0.115 62.192 62.100 -0.037 0.000 1.082 75 T CB -0.749 68.127 68.868 0.013 0.000 0.939 75 T HN 0.072 nan 8.240 nan 0.000 0.506 76 V N -0.237 119.581 119.914 -0.161 0.000 3.185 76 V HA 0.822 4.954 4.120 0.020 0.000 0.305 76 V C 0.100 176.071 176.094 -0.206 0.000 1.090 76 V CA -0.833 61.303 62.300 -0.273 0.000 1.107 76 V CB 0.284 31.769 31.823 -0.563 0.000 1.061 76 V HN 0.835 nan 8.190 nan 0.000 0.480 77 A N 1.902 124.597 122.820 -0.209 0.000 2.517 77 A HA 0.586 4.918 4.320 0.020 0.000 0.296 77 A C -1.156 176.399 177.584 -0.049 0.000 0.983 77 A CA -0.230 51.772 52.037 -0.059 0.000 0.634 77 A CB 0.867 19.866 19.000 -0.001 0.000 1.341 77 A HN 1.490 nan 8.150 nan 0.000 0.438 78 V N 2.637 122.630 119.914 0.131 0.000 2.288 78 V HA 0.400 4.533 4.120 0.020 0.000 0.266 78 V C 0.497 176.720 176.094 0.215 0.000 1.048 78 V CA -0.180 62.217 62.300 0.162 0.000 0.842 78 V CB 0.491 32.501 31.823 0.310 0.000 1.064 78 V HN 0.820 nan 8.190 nan 0.000 0.472 79 S N 3.296 118.987 115.700 -0.015 0.000 2.585 79 S HA 0.293 4.775 4.470 0.020 0.000 0.273 79 S C 0.866 175.351 174.600 -0.192 0.000 1.339 79 S CA -0.480 57.584 58.200 -0.227 0.000 1.028 79 S CB 0.932 63.775 63.200 -0.596 0.000 0.906 79 S HN 0.903 nan 8.310 nan 0.000 0.528 80 T N 0.918 115.243 114.554 -0.383 0.000 2.734 80 T HA 0.276 4.638 4.350 0.020 0.000 0.314 80 T C -2.657 171.967 174.700 -0.127 0.000 1.057 80 T CA -1.245 60.512 62.100 -0.570 0.000 1.047 80 T CB -0.488 67.928 68.868 -0.755 0.000 0.991 80 T HN 0.242 nan 8.240 nan 0.000 0.540 81 P HA 0.427 nan 4.420 nan 0.000 0.275 81 P C -0.263 177.099 177.300 0.103 0.000 1.266 81 P CA -0.591 62.525 63.100 0.027 0.000 0.793 81 P CB 0.074 31.797 31.700 0.039 0.000 1.074 82 A N 0.857 123.697 122.820 0.033 0.000 2.387 82 A HA -0.016 4.316 4.320 0.020 0.000 0.251 82 A C 1.385 178.798 177.584 -0.285 0.000 1.113 82 A CA 0.385 52.356 52.037 -0.111 0.000 0.794 82 A CB -0.827 18.099 19.000 -0.123 0.000 1.069 82 A HN 0.628 nan 8.150 nan 0.000 0.506 83 N N -0.914 117.401 118.700 -0.642 0.000 2.416 83 N HA -0.076 4.677 4.740 0.020 0.000 0.177 83 N C 1.577 176.828 175.510 -0.432 0.000 1.036 83 N CA 1.389 53.986 53.050 -0.755 0.000 0.901 83 N CB -0.024 37.583 38.487 -1.467 0.000 0.976 83 N HN 0.529 nan 8.380 nan 0.000 0.444 84 S N 0.358 115.867 115.700 -0.318 0.000 2.368 84 S HA -0.123 4.359 4.470 0.020 0.000 0.225 84 S C 1.812 176.337 174.600 -0.124 0.000 1.030 84 S CA 0.903 58.992 58.200 -0.186 0.000 0.999 84 S CB -0.233 62.885 63.200 -0.137 0.000 0.844 84 S HN 0.314 nan 8.310 nan 0.000 0.459 85 M N 1.314 120.854 119.600 -0.101 0.000 2.195 85 M HA 0.036 4.528 4.480 0.020 0.000 0.260 85 M C 1.924 178.203 176.300 -0.034 0.000 1.066 85 M CA 1.435 56.721 55.300 -0.023 0.000 1.089 85 M CB -2.307 30.315 32.600 0.037 0.000 1.377 85 M HN 0.533 nan 8.290 nan 0.000 0.411 86 G N -0.047 108.670 108.800 -0.138 0.000 2.527 86 G HA2 -0.316 3.657 3.960 0.020 0.000 0.268 86 G HA3 -0.316 3.657 3.960 0.020 0.000 0.268 86 G C 0.175 174.853 174.900 -0.370 0.000 1.175 86 G CA 0.543 45.520 45.100 -0.204 0.000 0.962 86 G HN 0.580 nan 8.290 nan 0.000 0.560 87 H N 0.962 119.848 119.070 -0.306 0.000 2.524 87 H HA 0.525 5.093 4.556 0.020 0.000 0.280 87 H C 1.666 177.055 175.328 0.102 0.000 1.018 87 H CA 0.750 56.438 56.048 -0.599 0.000 1.165 87 H CB 0.099 29.522 29.762 -0.565 0.000 1.411 87 H HN 0.611 nan 8.280 nan 0.000 0.569 88 S N 0.580 116.457 115.700 0.295 0.000 2.599 88 S HA -0.090 4.392 4.470 0.020 0.000 0.303 88 S C 1.396 176.329 174.600 0.554 0.000 1.267 88 S CA -0.283 58.128 58.200 0.351 0.000 1.055 88 S CB 0.343 63.674 63.200 0.219 0.000 0.790 88 S HN 0.471 nan 8.310 nan 0.000 0.500 89 L N 4.616 126.072 121.223 0.389 0.000 2.376 89 L HA 0.175 4.528 4.340 0.020 0.000 0.219 89 L C 1.117 178.105 176.870 0.197 0.000 1.133 89 L CA 0.209 55.236 54.840 0.311 0.000 0.816 89 L CB -0.553 41.643 42.059 0.229 0.000 0.933 89 L HN 0.750 nan 8.230 nan 0.000 0.449 90 L N 1.313 122.647 121.223 0.186 0.000 3.755 90 L HA -0.224 4.128 4.340 0.020 0.000 0.587 90 L C -0.770 176.228 176.870 0.213 0.000 1.235 90 L CA -0.287 54.655 54.840 0.169 0.000 0.876 90 L CB -0.887 41.257 42.059 0.141 0.000 1.431 90 L HN 0.101 nan 8.230 nan 0.000 0.840 91 L N 0.771 121.989 121.223 -0.008 0.000 2.395 91 L HA 0.077 4.430 4.340 0.020 0.000 0.269 91 L C 1.157 177.781 176.870 -0.411 0.000 1.133 91 L CA 0.375 54.998 54.840 -0.362 0.000 0.812 91 L CB 0.853 42.328 42.059 -0.973 0.000 1.125 91 L HN 0.367 nan 8.230 nan 0.000 0.452 92 L N 2.681 123.488 121.223 -0.693 0.000 2.089 92 L HA -0.183 4.169 4.340 0.020 0.000 0.213 92 L C 1.383 178.030 176.870 -0.372 0.000 1.079 92 L CA 1.903 56.129 54.840 -1.023 0.000 0.758 92 L CB -0.402 41.017 42.059 -1.067 0.000 0.891 92 L HN 0.848 nan 8.230 nan 0.000 0.433 93 W N -0.944 120.287 121.300 -0.115 0.000 3.223 93 W HA 0.633 5.306 4.660 0.021 0.000 0.389 93 W C 0.681 177.213 176.519 0.022 0.000 1.118 93 W CA -0.640 56.680 57.345 -0.042 0.000 1.902 93 W CB -1.419 28.022 29.460 -0.032 0.000 1.094 93 W HN 0.066 nan 8.180 nan 0.000 0.666 94 G N 1.298 109.993 108.800 -0.176 0.000 2.547 94 G HA2 0.323 4.295 3.960 0.020 0.000 0.291 94 G HA3 0.323 4.295 3.960 0.020 0.000 0.291 94 G C -1.626 173.306 174.900 0.053 0.000 1.211 94 G CA -1.300 43.778 45.100 -0.037 0.000 0.950 94 G HN -0.191 nan 8.290 nan 0.000 0.504 95 P HA -0.137 nan 4.420 nan 0.000 0.219 95 P C 1.086 178.422 177.300 0.059 0.000 1.144 95 P CA 1.287 64.427 63.100 0.067 0.000 0.806 95 P CB 0.341 32.080 31.700 0.064 0.000 0.771 96 E N -0.508 119.731 120.200 0.064 0.000 2.022 96 E HA 0.004 4.367 4.350 0.020 0.000 0.190 96 E C 2.219 178.864 176.600 0.075 0.000 0.973 96 E CA 1.352 57.793 56.400 0.068 0.000 0.816 96 E CB -1.410 28.340 29.700 0.084 0.000 0.781 96 E HN 0.051 nan 8.360 nan 0.000 0.456 97 A N 0.312 123.197 122.820 0.108 0.000 1.930 97 A HA -0.155 4.178 4.320 0.020 0.000 0.217 97 A C 0.447 178.074 177.584 0.071 0.000 1.175 97 A CA 1.099 53.205 52.037 0.116 0.000 0.627 97 A CB -0.432 18.682 19.000 0.190 0.000 0.815 97 A HN 0.309 nan 8.150 nan 0.000 0.443 98 Q N -2.687 117.152 119.800 0.066 0.000 2.464 98 Q HA -0.222 4.130 4.340 0.020 0.000 0.304 98 Q C 0.865 176.912 176.000 0.078 0.000 1.401 98 Q CA 0.436 56.284 55.803 0.075 0.000 0.806 98 Q CB -2.166 26.609 28.738 0.060 0.000 1.134 98 Q HN 1.715 nan 8.270 nan 0.000 0.411 99 G N -0.109 108.743 108.800 0.087 0.000 2.377 99 G HA2 -0.388 3.584 3.960 0.020 0.000 0.250 99 G HA3 -0.388 3.584 3.960 0.020 0.000 0.250 99 G C 0.057 174.984 174.900 0.044 0.000 1.039 99 G CA 0.379 45.530 45.100 0.086 0.000 0.625 99 G HN 0.610 nan 8.290 nan 0.000 0.526 100 D N -0.219 120.212 120.400 0.052 0.000 2.455 100 D HA 0.278 4.930 4.640 0.020 0.000 0.241 100 D C 1.043 177.408 176.300 0.108 0.000 1.138 100 D CA -0.096 53.950 54.000 0.077 0.000 0.877 100 D CB 0.516 41.356 40.800 0.067 0.000 1.187 100 D HN 0.075 nan 8.370 nan 0.000 0.451 101 F N 2.650 122.600 119.950 0.000 0.000 2.188 101 F HA -0.060 4.479 4.527 0.020 0.000 0.289 101 F C 2.319 178.217 175.800 0.163 0.000 1.082 101 F CA 0.918 58.943 58.000 0.042 0.000 1.282 101 F CB -0.438 38.562 39.000 -0.000 0.000 1.060 101 F HN 0.362 nan 8.300 nan 0.000 0.493 102 T N 1.535 116.165 114.554 0.128 0.000 2.665 102 T HA -0.185 4.177 4.350 0.020 0.000 0.268 102 T C 2.113 176.791 174.700 -0.037 0.000 1.035 102 T CA 1.472 63.578 62.100 0.009 0.000 1.151 102 T CB -0.188 68.731 68.868 0.085 0.000 0.862 102 T HN 0.069 nan 8.240 nan 0.000 0.438 103 R N -0.073 120.434 120.500 0.013 0.000 2.080 103 R HA -0.106 4.246 4.340 0.020 0.000 0.236 103 R C 2.018 178.346 176.300 0.046 0.000 1.137 103 R CA 1.403 57.508 56.100 0.007 0.000 0.943 103 R CB -1.247 29.069 30.300 0.027 0.000 0.846 103 R HN 0.515 nan 8.270 nan 0.000 0.431 104 W N 1.189 122.391 121.300 -0.163 0.000 2.304 104 W HA -0.313 4.360 4.660 0.021 0.000 0.315 104 W C 2.387 178.770 176.519 -0.227 0.000 1.233 104 W CA 1.480 58.713 57.345 -0.187 0.000 1.261 104 W CB -0.820 28.494 29.460 -0.244 0.000 1.150 104 W HN 0.094 nan 8.180 nan 0.000 0.494 105 C N -0.350 118.842 119.300 -0.180 0.000 2.413 105 C HA -0.240 4.232 4.460 0.020 0.000 0.276 105 C C 2.533 177.439 174.990 -0.141 0.000 1.236 105 C CA 1.655 60.493 59.018 -0.300 0.000 1.735 105 C CB -1.398 26.151 27.740 -0.318 0.000 2.031 105 C HN 0.448 nan 8.230 nan 0.000 0.474 106 Q N 0.022 119.797 119.800 -0.041 0.000 2.364 106 Q HA 0.041 4.394 4.340 0.020 0.000 0.207 106 Q C 1.459 177.501 176.000 0.070 0.000 0.970 106 Q CA 0.801 56.652 55.803 0.080 0.000 0.888 106 Q CB -0.077 28.693 28.738 0.053 0.000 0.951 106 Q HN 0.692 nan 8.270 nan 0.000 0.469 107 L N -0.744 120.473 121.223 -0.010 0.000 2.700 107 L HA 0.287 4.640 4.340 0.020 0.000 0.234 107 L C 0.707 177.549 176.870 -0.047 0.000 1.156 107 L CA 0.000 54.839 54.840 -0.002 0.000 0.946 107 L CB 0.020 42.085 42.059 0.010 0.000 1.216 107 L HN 0.254 nan 8.230 nan 0.000 0.493 108 G N 0.777 109.515 108.800 -0.104 0.000 2.272 108 G HA2 -0.257 3.716 3.960 0.020 0.000 0.280 108 G HA3 -0.257 3.716 3.960 0.020 0.000 0.280 108 G C 0.856 175.612 174.900 -0.240 0.000 1.067 108 G CA 0.224 45.249 45.100 -0.124 0.000 0.902 108 G HN 0.510 nan 8.290 nan 0.000 0.500 109 G N -0.570 107.867 108.800 -0.606 0.000 2.464 109 G HA2 0.105 4.078 3.960 0.020 0.000 0.217 109 G HA3 0.105 4.078 3.960 0.020 0.000 0.217 109 G C 1.683 175.948 174.900 -1.058 0.000 1.138 109 G CA 0.836 45.291 45.100 -1.075 0.000 0.793 109 G HN 0.619 nan 8.290 nan 0.000 0.539 110 L N -0.968 119.699 121.223 -0.928 0.000 2.450 110 L HA 0.001 4.354 4.340 0.020 0.000 0.224 110 L C 2.367 179.172 176.870 -0.107 0.000 1.149 110 L CA 0.447 54.958 54.840 -0.549 0.000 0.816 110 L CB -0.128 41.701 42.059 -0.383 0.000 0.932 110 L HN 0.486 nan 8.230 nan 0.000 0.449 111 W N 0.754 121.945 121.300 -0.181 0.000 2.444 111 W HA -0.179 4.492 4.660 0.020 0.000 0.308 111 W C 2.753 179.267 176.519 -0.009 0.000 1.183 111 W CA 1.850 59.197 57.345 0.003 0.000 1.340 111 W CB -0.281 29.164 29.460 -0.026 0.000 1.138 111 W HN 0.138 nan 8.180 nan 0.000 0.510 112 T N -1.378 113.210 114.554 0.056 0.000 2.881 112 T HA -0.257 4.105 4.350 0.020 0.000 0.270 112 T C 1.666 176.311 174.700 -0.092 0.000 1.068 112 T CA 1.260 63.259 62.100 -0.169 0.000 1.131 112 T CB -1.015 67.806 68.868 -0.077 0.000 0.871 112 T HN 0.197 nan 8.240 nan 0.000 0.479 113 F N 2.091 121.953 119.950 -0.147 0.000 2.039 113 F HA 0.117 4.656 4.527 0.020 0.000 0.294 113 F C 2.068 177.791 175.800 -0.129 0.000 1.130 113 F CA 0.874 58.845 58.000 -0.048 0.000 1.189 113 F CB -0.405 38.530 39.000 -0.108 0.000 0.983 113 F HN 0.038 nan 8.300 nan 0.000 0.471 114 I N 0.371 120.855 120.570 -0.142 0.000 2.163 114 I HA -0.343 3.840 4.170 0.020 0.000 0.243 114 I C 2.683 178.512 176.117 -0.481 0.000 1.085 114 I CA 1.190 62.251 61.300 -0.399 0.000 1.347 114 I CB -1.139 36.514 38.000 -0.577 0.000 1.044 114 I HN 0.312 nan 8.210 nan 0.000 0.408 115 A N 1.416 123.929 122.820 -0.512 0.000 1.842 115 A HA -0.219 4.114 4.320 0.020 0.000 0.217 115 A C 2.299 179.797 177.584 -0.144 0.000 1.206 115 A CA 1.699 53.511 52.037 -0.376 0.000 0.630 115 A CB -1.158 17.267 19.000 -0.958 0.000 0.839 115 A HN 0.370 nan 8.150 nan 0.000 0.447 116 L N -1.726 119.404 121.223 -0.155 0.000 2.079 116 L HA -0.259 4.094 4.340 0.020 0.000 0.210 116 L C 2.673 179.575 176.870 0.053 0.000 1.081 116 L CA 1.852 56.688 54.840 -0.008 0.000 0.752 116 L CB -0.689 41.412 42.059 0.070 0.000 0.896 116 L HN 0.529 nan 8.230 nan 0.000 0.433 117 H N -0.685 118.287 119.070 -0.164 0.000 2.276 117 H HA -0.073 4.495 4.556 0.020 0.000 0.301 117 H C 2.231 177.473 175.328 -0.144 0.000 1.073 117 H CA 1.530 57.479 56.048 -0.165 0.000 1.311 117 H CB -0.675 28.797 29.762 -0.483 0.000 1.379 117 H HN 0.249 nan 8.280 nan 0.000 0.494 118 G N 0.207 108.909 108.800 -0.163 0.000 2.469 118 G HA2 -0.308 3.664 3.960 0.020 0.000 0.220 118 G HA3 -0.308 3.664 3.960 0.020 0.000 0.220 118 G C 1.909 176.592 174.900 -0.361 0.000 1.136 118 G CA 1.121 46.023 45.100 -0.330 0.000 0.759 118 G HN 0.549 nan 8.290 nan 0.000 0.562 119 A N 0.578 123.261 122.820 -0.229 0.000 1.865 119 A HA 0.035 4.368 4.320 0.020 0.000 0.217 119 A C 2.166 179.624 177.584 -0.210 0.000 1.191 119 A CA 1.621 53.569 52.037 -0.149 0.000 0.623 119 A CB -0.644 18.337 19.000 -0.032 0.000 0.826 119 A HN 0.293 nan 8.150 nan 0.000 0.444 120 F N 0.407 120.318 119.950 -0.064 0.000 2.216 120 F HA -0.007 4.533 4.527 0.021 0.000 0.300 120 F C 2.612 178.389 175.800 -0.038 0.000 1.085 120 F CA 0.965 58.940 58.000 -0.042 0.000 1.326 120 F CB -0.801 38.149 39.000 -0.084 0.000 1.027 120 F HN 0.283 nan 8.300 nan 0.000 0.497 121 G N -0.188 108.656 108.800 0.072 0.000 2.448 121 G HA2 -0.195 3.777 3.960 0.020 0.000 0.219 121 G HA3 -0.195 3.777 3.960 0.020 0.000 0.219 121 G C 1.687 176.601 174.900 0.023 0.000 1.127 121 G CA 0.716 45.828 45.100 0.020 0.000 0.766 121 G HN 0.351 nan 8.290 nan 0.000 0.552 122 L N -0.136 121.072 121.223 -0.026 0.000 2.240 122 L HA 0.185 4.537 4.340 0.020 0.000 0.211 122 L C 2.679 179.679 176.870 0.216 0.000 1.106 122 L CA 0.151 55.043 54.840 0.087 0.000 0.793 122 L CB -0.159 41.860 42.059 -0.067 0.000 0.927 122 L HN 0.179 nan 8.230 nan 0.000 0.446 123 I N -0.226 120.426 120.570 0.137 0.000 2.163 123 I HA -0.168 4.015 4.170 0.020 0.000 0.240 123 I C 2.661 178.890 176.117 0.187 0.000 1.081 123 I CA 1.429 62.832 61.300 0.171 0.000 1.353 123 I CB -0.907 37.188 38.000 0.157 0.000 1.054 123 I HN 0.255 nan 8.210 nan 0.000 0.407 124 G N 0.777 109.676 108.800 0.166 0.000 2.476 124 G HA2 -0.336 3.636 3.960 0.020 0.000 0.218 124 G HA3 -0.336 3.636 3.960 0.020 0.000 0.218 124 G C 1.678 176.621 174.900 0.071 0.000 1.164 124 G CA 0.779 45.950 45.100 0.118 0.000 0.768 124 G HN 0.327 nan 8.290 nan 0.000 0.560 125 F N 0.682 120.582 119.950 -0.084 0.000 2.126 125 F HA -0.041 4.498 4.527 0.021 0.000 0.299 125 F C 2.698 178.362 175.800 -0.226 0.000 1.096 125 F CA 2.158 60.037 58.000 -0.202 0.000 1.255 125 F CB -0.045 38.783 39.000 -0.287 0.000 0.997 125 F HN 0.156 nan 8.300 nan 0.000 0.479 126 M N -0.288 119.385 119.600 0.121 0.000 2.175 126 M HA -0.187 4.305 4.480 0.020 0.000 0.264 126 M C 2.078 178.397 176.300 0.032 0.000 1.063 126 M CA 1.616 56.946 55.300 0.050 0.000 1.119 126 M CB -0.303 32.466 32.600 0.282 0.000 1.377 126 M HN 0.305 nan 8.290 nan 0.000 0.415 127 L N -0.130 121.176 121.223 0.138 0.000 2.012 127 L HA -0.274 4.078 4.340 0.020 0.000 0.210 127 L C 2.752 179.683 176.870 0.103 0.000 1.073 127 L CA 1.782 56.748 54.840 0.210 0.000 0.748 127 L CB -0.798 41.363 42.059 0.170 0.000 0.891 127 L HN 0.407 nan 8.230 nan 0.000 0.431 128 R N 0.353 120.814 120.500 -0.064 0.000 2.122 128 R HA -0.283 4.069 4.340 0.020 0.000 0.236 128 R C 2.206 178.372 176.300 -0.223 0.000 1.129 128 R CA 2.396 58.396 56.100 -0.168 0.000 0.925 128 R CB -0.476 29.582 30.300 -0.402 0.000 0.850 128 R HN 0.420 nan 8.270 nan 0.000 0.431 129 Q N -0.317 119.257 119.800 -0.376 0.000 2.118 129 Q HA -0.230 4.122 4.340 0.020 0.000 0.211 129 Q C 2.165 178.104 176.000 -0.102 0.000 0.998 129 Q CA 2.490 58.102 55.803 -0.318 0.000 0.872 129 Q CB -0.405 28.117 28.738 -0.360 0.000 0.925 129 Q HN 0.439 nan 8.270 nan 0.000 0.414 130 F N 0.729 120.624 119.950 -0.091 0.000 2.095 130 F HA -0.275 4.264 4.527 0.021 0.000 0.298 130 F C 2.602 178.384 175.800 -0.030 0.000 1.104 130 F CA 1.262 59.245 58.000 -0.027 0.000 1.232 130 F CB 0.037 39.044 39.000 0.011 0.000 0.987 130 F HN 0.232 nan 8.300 nan 0.000 0.475 131 E N 0.833 121.135 120.200 0.170 0.000 2.028 131 E HA -0.208 4.154 4.350 0.020 0.000 0.191 131 E C 2.228 178.830 176.600 0.003 0.000 0.988 131 E CA 1.351 57.816 56.400 0.108 0.000 0.799 131 E CB -0.202 29.596 29.700 0.164 0.000 0.755 131 E HN 0.408 nan 8.360 nan 0.000 0.447 132 I N 1.130 121.605 120.570 -0.159 0.000 2.286 132 I HA -0.264 3.918 4.170 0.020 0.000 0.248 132 I C 2.611 178.627 176.117 -0.167 0.000 1.115 132 I CA 0.884 61.980 61.300 -0.341 0.000 1.392 132 I CB -0.415 37.269 38.000 -0.527 0.000 1.065 132 I HN 0.232 nan 8.210 nan 0.000 0.418 133 A N 1.072 123.845 122.820 -0.079 0.000 1.859 133 A HA -0.318 4.014 4.320 0.020 0.000 0.217 133 A C 2.320 179.912 177.584 0.013 0.000 1.198 133 A CA 2.347 54.375 52.037 -0.015 0.000 0.629 133 A CB -0.713 18.324 19.000 0.062 0.000 0.830 133 A HN 0.302 nan 8.150 nan 0.000 0.446 134 R N 0.021 120.552 120.500 0.052 0.000 2.112 134 R HA -0.160 4.192 4.340 0.020 0.000 0.242 134 R C 2.003 178.321 176.300 0.031 0.000 1.137 134 R CA 2.208 58.339 56.100 0.051 0.000 0.944 134 R CB -1.007 29.331 30.300 0.062 0.000 0.857 134 R HN 0.551 nan 8.270 nan 0.000 0.435 135 L N -0.598 120.638 121.223 0.022 0.000 1.956 135 L HA -0.203 4.149 4.340 0.020 0.000 0.216 135 L C 2.294 179.165 176.870 0.002 0.000 1.073 135 L CA 1.701 56.556 54.840 0.025 0.000 0.762 135 L CB -0.748 41.330 42.059 0.031 0.000 0.889 135 L HN 0.086 nan 8.230 nan 0.000 0.433 136 V N 0.266 120.161 119.914 -0.032 0.000 3.186 136 V HA -0.104 4.028 4.120 0.020 0.000 0.270 136 V C 1.535 177.621 176.094 -0.014 0.000 1.149 136 V CA 1.195 63.476 62.300 -0.031 0.000 1.160 136 V CB -1.213 30.573 31.823 -0.062 0.000 0.758 136 V HN 0.813 nan 8.190 nan 0.000 0.516 137 G N 0.116 108.915 108.800 -0.001 0.000 2.246 137 G HA2 -0.202 3.770 3.960 0.020 0.000 0.273 137 G HA3 -0.202 3.770 3.960 0.020 0.000 0.273 137 G C -0.068 174.834 174.900 0.003 0.000 1.055 137 G CA 0.486 45.590 45.100 0.007 0.000 0.851 137 G HN 0.568 nan 8.290 nan 0.000 0.500 138 V N -0.648 119.267 119.914 0.002 0.000 3.096 138 V HA 0.795 4.927 4.120 0.020 0.000 0.319 138 V C 0.925 177.030 176.094 0.018 0.000 1.103 138 V CA -1.309 60.987 62.300 -0.006 0.000 1.016 138 V CB 1.346 33.157 31.823 -0.020 0.000 1.090 138 V HN 0.488 nan 8.190 nan 0.000 0.449 139 R N 3.970 124.468 120.500 -0.004 0.000 2.594 139 R HA 0.293 4.645 4.340 0.020 0.000 0.272 139 R C -1.952 174.431 176.300 0.137 0.000 1.074 139 R CA -1.136 54.991 56.100 0.045 0.000 1.105 139 R CB 0.170 30.401 30.300 -0.116 0.000 1.008 139 R HN 0.584 nan 8.270 nan 0.000 0.472 140 P HA -0.040 nan 4.420 nan 0.000 0.249 140 P C -0.259 177.198 177.300 0.262 0.000 1.593 140 P CA 0.459 63.701 63.100 0.237 0.000 0.896 140 P CB -0.064 31.854 31.700 0.364 0.000 1.581 141 Y N -0.167 120.150 120.300 0.029 0.000 2.632 141 Y HA -0.054 4.508 4.550 0.020 0.000 0.301 141 Y C 2.418 178.338 175.900 0.033 0.000 1.172 141 Y CA -0.134 57.996 58.100 0.050 0.000 1.328 141 Y CB -0.288 38.226 38.460 0.089 0.000 1.016 141 Y HN 0.180 nan 8.280 nan 0.000 0.529 142 N N 0.635 119.416 118.700 0.135 0.000 2.376 142 N HA -0.081 4.671 4.740 0.020 0.000 0.177 142 N C 1.766 177.283 175.510 0.011 0.000 1.024 142 N CA 0.851 53.942 53.050 0.068 0.000 0.893 142 N CB 0.172 38.667 38.487 0.013 0.000 0.980 142 N HN 0.324 nan 8.380 nan 0.000 0.439 143 A N 1.424 124.166 122.820 -0.129 0.000 1.903 143 A HA 0.072 4.404 4.320 0.020 0.000 0.213 143 A C 2.145 179.651 177.584 -0.131 0.000 1.185 143 A CA 0.317 52.170 52.037 -0.307 0.000 0.628 143 A CB -0.286 18.082 19.000 -1.053 0.000 0.830 143 A HN 0.205 nan 8.150 nan 0.000 0.446 144 I N 0.486 121.000 120.570 -0.094 0.000 2.127 144 I HA -0.287 3.895 4.170 0.020 0.000 0.241 144 I C 2.987 179.161 176.117 0.095 0.000 1.075 144 I CA 1.631 62.928 61.300 -0.004 0.000 1.334 144 I CB -1.696 36.255 38.000 -0.083 0.000 1.040 144 I HN 0.357 nan 8.210 nan 0.000 0.405 145 A N 0.766 123.652 122.820 0.109 0.000 1.892 145 A HA -0.292 4.040 4.320 0.020 0.000 0.218 145 A C 2.221 179.907 177.584 0.169 0.000 1.188 145 A CA 1.722 53.844 52.037 0.142 0.000 0.631 145 A CB -1.350 17.736 19.000 0.144 0.000 0.822 145 A HN 0.402 nan 8.150 nan 0.000 0.447 146 F N 1.768 121.734 119.950 0.027 0.000 2.664 146 F HA -0.110 4.429 4.527 0.020 0.000 0.297 146 F C 2.483 178.301 175.800 0.029 0.000 1.164 146 F CA 1.077 59.087 58.000 0.017 0.000 1.472 146 F CB -0.145 38.876 39.000 0.036 0.000 1.108 146 F HN 0.353 nan 8.300 nan 0.000 0.596 147 S N -0.226 115.543 115.700 0.115 0.000 2.383 147 S HA -0.130 4.352 4.470 0.020 0.000 0.227 147 S C 2.418 176.965 174.600 -0.089 0.000 1.026 147 S CA 0.657 58.943 58.200 0.142 0.000 0.981 147 S CB -0.997 62.453 63.200 0.418 0.000 0.818 147 S HN 0.333 nan 8.310 nan 0.000 0.472 148 A N 3.421 126.199 122.820 -0.070 0.000 1.859 148 A HA -0.013 4.319 4.320 0.020 0.000 0.217 148 A C 0.218 177.506 177.584 -0.494 0.000 1.198 148 A CA 1.880 53.686 52.037 -0.386 0.000 0.629 148 A CB -1.983 16.935 19.000 -0.136 0.000 0.830 148 A HN 0.542 nan 8.150 nan 0.000 0.446 149 P HA -0.108 nan 4.420 nan 0.000 0.220 149 P C 1.330 178.337 177.300 -0.488 0.000 1.148 149 P CA 0.735 63.522 63.100 -0.520 0.000 0.803 149 P CB -0.051 31.217 31.700 -0.720 0.000 0.782 150 I N -0.095 120.149 120.570 -0.543 0.000 2.113 150 I HA -0.217 3.965 4.170 0.020 0.000 0.238 150 I C 2.271 178.249 176.117 -0.231 0.000 1.070 150 I CA 1.785 62.907 61.300 -0.297 0.000 1.332 150 I CB -1.888 36.010 38.000 -0.170 0.000 1.044 150 I HN -0.066 nan 8.210 nan 0.000 0.402 151 A N 1.066 123.627 122.820 -0.431 0.000 1.915 151 A HA -0.226 4.106 4.320 0.020 0.000 0.220 151 A C 2.566 179.947 177.584 -0.339 0.000 1.198 151 A CA 2.694 54.398 52.037 -0.555 0.000 0.647 151 A CB -1.214 16.984 19.000 -1.337 0.000 0.825 151 A HN 0.271 nan 8.150 nan 0.000 0.456 152 V N -1.346 118.382 119.914 -0.309 0.000 2.233 152 V HA -0.268 3.864 4.120 0.020 0.000 0.247 152 V C 2.272 178.358 176.094 -0.014 0.000 1.050 152 V CA 2.325 64.538 62.300 -0.146 0.000 1.010 152 V CB -1.059 30.693 31.823 -0.118 0.000 0.637 152 V HN 0.626 nan 8.190 nan 0.000 0.444 153 F N 0.784 120.670 119.950 -0.106 0.000 2.065 153 F HA -0.220 4.319 4.527 0.020 0.000 0.298 153 F C 2.244 178.086 175.800 0.069 0.000 1.112 153 F CA 2.027 60.025 58.000 -0.004 0.000 1.212 153 F CB -0.545 38.348 39.000 -0.179 0.000 0.975 153 F HN -0.040 nan 8.300 nan 0.000 0.476 154 V N 0.421 120.291 119.914 -0.073 0.000 2.255 154 V HA -0.350 3.783 4.120 0.020 0.000 0.247 154 V C 2.701 178.741 176.094 -0.091 0.000 1.051 154 V CA 2.284 64.519 62.300 -0.107 0.000 1.018 154 V CB -1.430 30.378 31.823 -0.025 0.000 0.641 154 V HN 0.597 nan 8.190 nan 0.000 0.445 155 S N -0.215 115.442 115.700 -0.072 0.000 2.368 155 S HA -0.133 4.349 4.470 0.020 0.000 0.224 155 S C 1.899 176.494 174.600 -0.008 0.000 1.029 155 S CA 1.670 59.852 58.200 -0.031 0.000 0.988 155 S CB -0.469 62.699 63.200 -0.054 0.000 0.838 155 S HN 0.319 nan 8.310 nan 0.000 0.462 156 V N 0.097 119.968 119.914 -0.072 0.000 2.446 156 V HA 0.129 4.262 4.120 0.020 0.000 0.244 156 V C 1.956 177.888 176.094 -0.269 0.000 1.039 156 V CA 1.365 63.560 62.300 -0.174 0.000 1.045 156 V CB -0.869 30.787 31.823 -0.278 0.000 0.681 156 V HN 0.493 nan 8.190 nan 0.000 0.459 157 F N -1.264 118.484 119.950 -0.337 0.000 2.776 157 F HA 0.309 4.847 4.527 0.020 0.000 0.300 157 F C 1.534 177.316 175.800 -0.028 0.000 1.116 157 F CA 0.575 58.394 58.000 -0.302 0.000 1.375 157 F CB 0.244 38.773 39.000 -0.785 0.000 1.109 157 F HN 0.033 nan 8.300 nan 0.000 0.585 158 L N -1.542 119.757 121.223 0.127 0.000 2.920 158 L HA 0.147 4.499 4.340 0.020 0.000 0.168 158 L C 1.990 179.012 176.870 0.252 0.000 1.141 158 L CA 0.127 55.143 54.840 0.294 0.000 0.859 158 L CB -0.394 41.743 42.059 0.130 0.000 1.398 158 L HN -0.164 nan 8.230 nan 0.000 0.517 159 I N -0.093 120.556 120.570 0.132 0.000 2.208 159 I HA -0.351 3.832 4.170 0.020 0.000 0.245 159 I C 2.590 178.771 176.117 0.106 0.000 1.097 159 I CA 1.884 63.241 61.300 0.095 0.000 1.363 159 I CB -0.451 37.584 38.000 0.060 0.000 1.051 159 I HN 0.285 nan 8.210 nan 0.000 0.413 160 Y N 3.409 123.726 120.300 0.027 0.000 2.034 160 Y HA -0.187 4.376 4.550 0.022 0.000 0.269 160 Y C -0.449 175.486 175.900 0.057 0.000 1.125 160 Y CA 1.874 59.993 58.100 0.032 0.000 1.097 160 Y CB -1.980 36.516 38.460 0.060 0.000 0.978 160 Y HN 0.046 nan 8.280 nan 0.000 0.480 161 P HA -0.208 nan 4.420 nan 0.000 0.220 161 P C 1.753 178.967 177.300 -0.144 0.000 1.144 161 P CA 1.735 64.727 63.100 -0.180 0.000 0.800 161 P CB -0.273 31.480 31.700 0.087 0.000 0.772 162 L N -1.026 120.164 121.223 -0.056 0.000 2.275 162 L HA -0.029 4.323 4.340 0.020 0.000 0.215 162 L C 2.619 179.429 176.870 -0.100 0.000 1.119 162 L CA 1.482 56.286 54.840 -0.061 0.000 0.790 162 L CB -1.004 41.010 42.059 -0.074 0.000 0.919 162 L HN 0.086 nan 8.230 nan 0.000 0.443 163 G N -1.709 107.018 108.800 -0.122 0.000 2.603 163 G HA2 -0.018 3.954 3.960 0.020 0.000 0.214 163 G HA3 -0.018 3.954 3.960 0.020 0.000 0.214 163 G C 1.012 175.827 174.900 -0.142 0.000 1.140 163 G CA -0.195 44.821 45.100 -0.141 0.000 0.800 163 G HN 0.146 nan 8.290 nan 0.000 0.533 164 Q N 0.683 120.367 119.800 -0.193 0.000 2.225 164 Q HA 0.198 4.550 4.340 0.020 0.000 0.177 164 Q C 2.147 178.147 176.000 -0.001 0.000 1.073 164 Q CA 0.455 56.163 55.803 -0.158 0.000 1.134 164 Q CB 0.196 28.777 28.738 -0.261 0.000 1.210 164 Q HN 0.273 nan 8.270 nan 0.000 0.599 165 S N -1.010 114.719 115.700 0.048 0.000 2.423 165 S HA -0.028 4.454 4.470 0.020 0.000 0.231 165 S C 0.862 175.353 174.600 -0.182 0.000 1.014 165 S CA 0.699 58.921 58.200 0.036 0.000 0.965 165 S CB -0.104 63.162 63.200 0.109 0.000 0.785 165 S HN 0.626 nan 8.310 nan 0.000 0.495 166 S N -1.839 113.606 115.700 -0.425 0.000 2.683 166 S HA 0.291 4.773 4.470 0.020 0.000 0.264 166 S C -0.489 173.691 174.600 -0.700 0.000 1.066 166 S CA -0.813 56.823 58.200 -0.940 0.000 0.846 166 S CB -0.875 61.981 63.200 -0.574 0.000 1.114 166 S HN 0.266 nan 8.310 nan 0.000 0.476 167 W N 0.214 121.191 121.300 -0.537 0.000 2.387 167 W HA 0.003 4.675 4.660 0.020 0.000 0.272 167 W C 1.914 178.049 176.519 -0.640 0.000 1.224 167 W CA 0.577 57.599 57.345 -0.538 0.000 1.210 167 W CB -0.335 28.809 29.460 -0.527 0.000 1.125 167 W HN 0.701 nan 8.180 nan 0.000 0.572 168 F N -0.382 119.261 119.950 -0.513 0.000 2.236 168 F HA -0.220 4.320 4.527 0.021 0.000 0.302 168 F C 1.232 176.620 175.800 -0.687 0.000 1.073 168 F CA 1.383 58.973 58.000 -0.683 0.000 1.336 168 F CB -0.400 38.012 39.000 -0.980 0.000 1.040 168 F HN -0.207 nan 8.300 nan 0.000 0.507 169 F N 0.297 120.096 119.950 -0.252 0.000 2.639 169 F HA 0.433 4.972 4.527 0.020 0.000 0.300 169 F C 0.987 176.772 175.800 -0.025 0.000 1.109 169 F CA -0.197 57.661 58.000 -0.236 0.000 1.335 169 F CB -1.109 37.790 39.000 -0.168 0.000 1.014 169 F HN -0.036 nan 8.300 nan 0.000 0.537 170 A N 1.374 124.163 122.820 -0.052 0.000 2.279 170 A HA 0.598 4.930 4.320 0.020 0.000 0.303 170 A C -2.312 175.066 177.584 -0.344 0.000 1.108 170 A CA -1.622 50.394 52.037 -0.036 0.000 0.830 170 A CB -0.092 18.881 19.000 -0.044 0.000 1.106 170 A HN -0.076 nan 8.150 nan 0.000 0.493 171 P HA 0.114 nan 4.420 nan 0.000 0.271 171 P C -0.357 176.615 177.300 -0.547 0.000 1.226 171 P CA 0.225 62.674 63.100 -1.085 0.000 0.765 171 P CB 0.696 31.141 31.700 -2.091 0.000 0.835 172 S N 2.939 118.441 115.700 -0.329 0.000 2.565 172 S HA 0.282 4.764 4.470 0.020 0.000 0.276 172 S C 0.092 174.649 174.600 -0.072 0.000 1.326 172 S CA -0.254 57.862 58.200 -0.140 0.000 1.045 172 S CB -0.235 62.888 63.200 -0.128 0.000 0.918 172 S HN 0.248 nan 8.310 nan 0.000 0.505 173 F N 2.568 122.698 119.950 0.300 0.000 2.462 173 F HA 0.518 5.057 4.527 0.020 0.000 0.360 173 F C 1.250 177.219 175.800 0.281 0.000 1.134 173 F CA 0.300 58.449 58.000 0.248 0.000 1.148 173 F CB -0.087 39.069 39.000 0.261 0.000 1.147 173 F HN 0.686 nan 8.300 nan 0.000 0.550 174 G N 1.552 110.524 108.800 0.288 0.000 2.340 174 G HA2 0.308 4.280 3.960 0.020 0.000 0.298 174 G HA3 0.308 4.280 3.960 0.020 0.000 0.298 174 G C -0.261 174.589 174.900 -0.084 0.000 1.498 174 G CA -0.811 44.395 45.100 0.178 0.000 0.847 174 G HN 0.273 nan 8.290 nan 0.000 0.594 175 V N 1.190 120.970 119.914 -0.223 0.000 2.221 175 V HA -0.015 4.118 4.120 0.020 0.000 0.242 175 V C 3.285 178.858 176.094 -0.868 0.000 1.041 175 V CA 3.269 65.273 62.300 -0.493 0.000 0.995 175 V CB -1.161 30.367 31.823 -0.492 0.000 0.635 175 V HN 1.214 nan 8.190 nan 0.000 0.448 176 A N 0.107 122.594 122.820 -0.554 0.000 1.877 176 A HA -0.110 4.223 4.320 0.020 0.000 0.216 176 A C 2.327 179.774 177.584 -0.227 0.000 1.186 176 A CA 2.030 53.854 52.037 -0.354 0.000 0.620 176 A CB -1.021 17.981 19.000 0.003 0.000 0.822 176 A HN 0.682 nan 8.150 nan 0.000 0.443 177 A N -0.928 121.799 122.820 -0.156 0.000 2.245 177 A HA -0.044 4.288 4.320 0.020 0.000 0.217 177 A C 1.790 179.326 177.584 -0.080 0.000 1.171 177 A CA 1.470 53.465 52.037 -0.071 0.000 0.688 177 A CB -0.445 18.519 19.000 -0.061 0.000 0.781 177 A HN 0.453 nan 8.150 nan 0.000 0.479 178 I N -2.194 118.258 120.570 -0.196 0.000 3.339 178 I HA 0.024 4.206 4.170 0.020 0.000 0.285 178 I C 1.557 177.726 176.117 0.088 0.000 1.201 178 I CA 0.573 61.801 61.300 -0.119 0.000 1.434 178 I CB -0.783 37.091 38.000 -0.209 0.000 1.152 178 I HN 0.277 nan 8.210 nan 0.000 0.443 179 F N 1.904 121.915 119.950 0.101 0.000 2.171 179 F HA -0.167 4.373 4.527 0.022 0.000 0.300 179 F C 2.667 178.558 175.800 0.152 0.000 1.090 179 F CA 1.241 59.308 58.000 0.112 0.000 1.293 179 F CB -1.109 37.943 39.000 0.087 0.000 1.013 179 F HN 0.181 nan 8.300 nan 0.000 0.486 180 R N -0.447 120.254 120.500 0.335 0.000 2.148 180 R HA -0.169 4.183 4.340 0.020 0.000 0.223 180 R C 2.041 178.545 176.300 0.340 0.000 1.088 180 R CA 1.171 57.456 56.100 0.308 0.000 0.985 180 R CB -1.200 29.253 30.300 0.256 0.000 0.880 180 R HN 0.216 nan 8.270 nan 0.000 0.451 181 F N 1.365 121.386 119.950 0.117 0.000 2.186 181 F HA 0.032 4.571 4.527 0.020 0.000 0.299 181 F C 1.640 177.523 175.800 0.138 0.000 1.090 181 F CA 1.187 59.211 58.000 0.040 0.000 1.307 181 F CB 0.010 38.898 39.000 -0.186 0.000 1.019 181 F HN -0.043 nan 8.300 nan 0.000 0.489 182 L N -0.469 120.899 121.223 0.241 0.000 1.988 182 L HA -0.229 4.123 4.340 0.020 0.000 0.207 182 L C 2.456 179.478 176.870 0.253 0.000 1.071 182 L CA 1.339 56.300 54.840 0.201 0.000 0.744 182 L CB -1.089 41.115 42.059 0.243 0.000 0.893 182 L HN 0.106 nan 8.230 nan 0.000 0.433 183 L N -1.055 120.325 121.223 0.261 0.000 2.081 183 L HA -0.273 4.079 4.340 0.020 0.000 0.212 183 L C 2.565 179.610 176.870 0.291 0.000 1.080 183 L CA 1.433 56.413 54.840 0.235 0.000 0.754 183 L CB -0.629 41.560 42.059 0.216 0.000 0.893 183 L HN 0.157 nan 8.230 nan 0.000 0.433 184 F N 0.090 120.172 119.950 0.221 0.000 2.075 184 F HA -0.273 4.266 4.527 0.020 0.000 0.297 184 F C 2.269 178.257 175.800 0.312 0.000 1.113 184 F CA 1.516 59.681 58.000 0.275 0.000 1.218 184 F CB -0.243 38.845 39.000 0.147 0.000 0.984 184 F HN -0.140 nan 8.300 nan 0.000 0.472 185 F N 0.790 120.926 119.950 0.311 0.000 2.161 185 F HA -0.239 4.300 4.527 0.020 0.000 0.300 185 F C 2.514 178.471 175.800 0.262 0.000 1.089 185 F CA 1.729 59.890 58.000 0.268 0.000 1.282 185 F CB -1.113 37.842 39.000 -0.075 0.000 1.010 185 F HN 0.131 nan 8.300 nan 0.000 0.485 186 Q N 0.470 120.475 119.800 0.343 0.000 1.941 186 Q HA -0.045 4.307 4.340 0.020 0.000 0.201 186 Q C 2.577 178.646 176.000 0.115 0.000 0.982 186 Q CA 2.198 58.125 55.803 0.206 0.000 0.839 186 Q CB -1.387 27.428 28.738 0.129 0.000 0.904 186 Q HN 0.299 nan 8.270 nan 0.000 0.427 187 G N -0.772 108.051 108.800 0.038 0.000 2.513 187 G HA2 -0.273 3.699 3.960 0.020 0.000 0.219 187 G HA3 -0.273 3.699 3.960 0.020 0.000 0.219 187 G C 1.202 175.912 174.900 -0.317 0.000 1.160 187 G CA 1.260 46.271 45.100 -0.148 0.000 0.767 187 G HN 0.410 nan 8.290 nan 0.000 0.571 188 F N -1.016 118.704 119.950 -0.382 0.000 2.374 188 F HA 0.251 4.790 4.527 0.020 0.000 0.291 188 F C 2.563 178.115 175.800 -0.413 0.000 1.084 188 F CA 0.809 58.482 58.000 -0.544 0.000 1.413 188 F CB 0.171 38.555 39.000 -1.027 0.000 1.099 188 F HN 0.133 nan 8.300 nan 0.000 0.534 189 H N -1.281 117.824 119.070 0.058 0.000 2.622 189 H HA 0.120 4.688 4.556 0.020 0.000 0.269 189 H C 0.335 175.831 175.328 0.280 0.000 0.977 189 H CA 0.330 56.429 56.048 0.086 0.000 1.179 189 H CB -0.081 29.576 29.762 -0.175 0.000 1.458 189 H HN 0.043 nan 8.280 nan 0.000 0.531 190 N N 0.758 119.670 118.700 0.353 0.000 2.714 190 N HA -0.231 4.521 4.740 0.020 0.000 0.252 190 N C 0.855 176.519 175.510 0.257 0.000 1.014 190 N CA 0.447 53.609 53.050 0.187 0.000 0.735 190 N CB -1.659 36.766 38.487 -0.103 0.000 0.924 190 N HN 0.652 nan 8.380 nan 0.000 0.540 191 W N -0.054 121.302 121.300 0.093 0.000 2.342 191 W HA -0.258 4.417 4.660 0.025 0.000 0.297 191 W C 1.917 178.400 176.519 -0.060 0.000 1.213 191 W CA 1.660 59.039 57.345 0.058 0.000 1.251 191 W CB -0.334 29.207 29.460 0.136 0.000 1.136 191 W HN 0.492 nan 8.180 nan 0.000 0.526 192 T N -0.411 114.048 114.554 -0.157 0.000 2.897 192 T HA -0.257 4.105 4.350 0.020 0.000 0.271 192 T C 1.484 176.094 174.700 -0.149 0.000 1.084 192 T CA 1.269 63.190 62.100 -0.298 0.000 1.123 192 T CB -0.647 68.136 68.868 -0.142 0.000 0.865 192 T HN 0.156 nan 8.240 nan 0.000 0.496 193 L N 1.046 122.232 121.223 -0.062 0.000 2.611 193 L HA 0.425 4.777 4.340 0.020 0.000 0.229 193 L C 0.369 177.220 176.870 -0.031 0.000 1.137 193 L CA -0.083 54.742 54.840 -0.025 0.000 0.901 193 L CB -0.400 41.648 42.059 -0.018 0.000 1.098 193 L HN 0.171 nan 8.230 nan 0.000 0.456 194 N N 0.511 119.185 118.700 -0.043 0.000 2.444 194 N HA 0.145 4.897 4.740 0.020 0.000 0.271 194 N C -1.738 173.741 175.510 -0.051 0.000 1.069 194 N CA -1.556 51.512 53.050 0.031 0.000 0.965 194 N CB 1.586 40.197 38.487 0.207 0.000 1.092 194 N HN 0.013 nan 8.380 nan 0.000 0.476 195 P HA -0.169 nan 4.420 nan 0.000 0.216 195 P C 1.145 178.255 177.300 -0.317 0.000 1.153 195 P CA 1.526 64.482 63.100 -0.240 0.000 0.858 195 P CB 0.002 31.481 31.700 -0.368 0.000 0.789 196 F N -0.864 119.107 119.950 0.035 0.000 2.206 196 F HA -0.120 4.420 4.527 0.021 0.000 0.298 196 F C 2.974 178.728 175.800 -0.076 0.000 1.090 196 F CA 1.188 59.217 58.000 0.048 0.000 1.323 196 F CB -1.408 37.704 39.000 0.187 0.000 1.028 196 F HN 0.072 nan 8.300 nan 0.000 0.492 197 H N 0.535 119.444 119.070 -0.268 0.000 2.389 197 H HA -0.132 4.435 4.556 0.019 0.000 0.299 197 H C 2.079 177.213 175.328 -0.324 0.000 1.081 197 H CA 1.818 57.504 56.048 -0.602 0.000 1.345 197 H CB -0.120 28.692 29.762 -1.584 0.000 1.393 197 H HN 0.254 nan 8.280 nan 0.000 0.520 198 M N -0.142 119.324 119.600 -0.224 0.000 2.067 198 M HA -0.207 4.286 4.480 0.020 0.000 0.260 198 M C 2.780 178.968 176.300 -0.187 0.000 1.069 198 M CA 1.721 56.916 55.300 -0.176 0.000 1.117 198 M CB -0.282 32.253 32.600 -0.109 0.000 1.334 198 M HN 0.213 nan 8.290 nan 0.000 0.407 199 M N 0.146 119.658 119.600 -0.146 0.000 2.082 199 M HA -0.150 4.342 4.480 0.020 0.000 0.258 199 M C 2.385 178.609 176.300 -0.127 0.000 1.069 199 M CA 1.856 57.093 55.300 -0.105 0.000 1.102 199 M CB -1.292 31.276 32.600 -0.053 0.000 1.336 199 M HN 0.536 nan 8.290 nan 0.000 0.404 200 G N 0.677 109.382 108.800 -0.158 0.000 2.672 200 G HA2 -0.294 3.678 3.960 0.020 0.000 0.218 200 G HA3 -0.294 3.678 3.960 0.020 0.000 0.218 200 G C 1.499 176.261 174.900 -0.230 0.000 1.238 200 G CA 1.765 46.750 45.100 -0.192 0.000 0.791 200 G HN 0.435 nan 8.290 nan 0.000 0.606 201 V N 0.948 120.657 119.914 -0.342 0.000 2.392 201 V HA -0.039 4.093 4.120 0.020 0.000 0.249 201 V C 2.997 179.005 176.094 -0.143 0.000 1.059 201 V CA 2.651 64.812 62.300 -0.232 0.000 1.051 201 V CB -1.011 30.675 31.823 -0.228 0.000 0.658 201 V HN 0.577 nan 8.190 nan 0.000 0.455 202 A N 0.492 123.233 122.820 -0.132 0.000 1.986 202 A HA -0.044 4.288 4.320 0.020 0.000 0.220 202 A C 2.375 179.904 177.584 -0.091 0.000 1.171 202 A CA 2.237 54.220 52.037 -0.090 0.000 0.640 202 A CB -1.510 17.445 19.000 -0.075 0.000 0.811 202 A HN 0.809 nan 8.150 nan 0.000 0.451 203 G N -1.009 107.722 108.800 -0.116 0.000 2.395 203 G HA2 0.008 3.981 3.960 0.020 0.000 0.214 203 G HA3 0.008 3.981 3.960 0.020 0.000 0.214 203 G C 1.493 176.323 174.900 -0.117 0.000 1.177 203 G CA 1.038 46.058 45.100 -0.133 0.000 0.794 203 G HN 0.299 nan 8.290 nan 0.000 0.532 204 V N 0.534 120.384 119.914 -0.106 0.000 2.358 204 V HA -0.070 4.062 4.120 0.020 0.000 0.246 204 V C 2.745 178.800 176.094 -0.066 0.000 1.047 204 V CA 1.172 63.422 62.300 -0.083 0.000 1.035 204 V CB -0.361 31.417 31.823 -0.075 0.000 0.658 204 V HN 0.230 nan 8.190 nan 0.000 0.452 205 L N 1.097 122.280 121.223 -0.066 0.000 2.027 205 L HA 0.012 4.364 4.340 0.020 0.000 0.206 205 L C 2.477 179.319 176.870 -0.046 0.000 1.074 205 L CA 2.344 57.155 54.840 -0.049 0.000 0.745 205 L CB -1.492 40.539 42.059 -0.047 0.000 0.898 205 L HN 0.328 nan 8.230 nan 0.000 0.433 206 G N -1.602 107.165 108.800 -0.054 0.000 2.443 206 G HA2 -0.163 3.809 3.960 0.020 0.000 0.219 206 G HA3 -0.163 3.809 3.960 0.020 0.000 0.219 206 G C 1.522 176.390 174.900 -0.052 0.000 1.131 206 G CA 0.639 45.712 45.100 -0.045 0.000 0.775 206 G HN 0.550 nan 8.290 nan 0.000 0.547 207 G N 0.781 109.538 108.800 -0.073 0.000 2.408 207 G HA2 0.163 4.135 3.960 0.020 0.000 0.215 207 G HA3 0.163 4.135 3.960 0.020 0.000 0.215 207 G C 1.847 176.718 174.900 -0.049 0.000 1.156 207 G CA 1.118 46.172 45.100 -0.077 0.000 0.793 207 G HN 0.561 nan 8.290 nan 0.000 0.535 208 A N -0.027 122.769 122.820 -0.040 0.000 2.209 208 A HA 0.356 4.688 4.320 0.020 0.000 0.212 208 A C 2.123 179.693 177.584 -0.022 0.000 1.158 208 A CA 0.889 52.910 52.037 -0.025 0.000 0.742 208 A CB -0.156 18.832 19.000 -0.020 0.000 0.790 208 A HN 0.428 nan 8.150 nan 0.000 0.472 209 L N -1.174 120.031 121.223 -0.031 0.000 2.130 209 L HA 0.098 4.450 4.340 0.020 0.000 0.200 209 L C 2.195 179.042 176.870 -0.039 0.000 1.075 209 L CA 0.797 55.615 54.840 -0.038 0.000 0.768 209 L CB -0.264 41.765 42.059 -0.050 0.000 0.933 209 L HN 0.323 nan 8.230 nan 0.000 0.451 210 L N -0.138 121.068 121.223 -0.027 0.000 2.013 210 L HA -0.345 4.007 4.340 0.020 0.000 0.212 210 L C 2.910 179.779 176.870 -0.001 0.000 1.073 210 L CA 1.617 56.448 54.840 -0.014 0.000 0.753 210 L CB -0.954 41.111 42.059 0.009 0.000 0.890 210 L HN 0.573 nan 8.230 nan 0.000 0.432 211 C N 0.055 119.353 119.300 -0.004 0.000 2.359 211 C HA -0.290 4.182 4.460 0.020 0.000 0.279 211 C C 3.156 178.160 174.990 0.022 0.000 1.191 211 C CA 1.291 60.318 59.018 0.015 0.000 1.764 211 C CB -0.874 26.867 27.740 0.003 0.000 2.026 211 C HN 0.622 nan 8.230 nan 0.000 0.442 212 A N -0.181 122.643 122.820 0.006 0.000 1.865 212 A HA -0.205 4.128 4.320 0.020 0.000 0.217 212 A C 2.236 179.828 177.584 0.014 0.000 1.191 212 A CA 2.144 54.186 52.037 0.008 0.000 0.623 212 A CB -0.985 18.018 19.000 0.006 0.000 0.826 212 A HN 0.758 nan 8.150 nan 0.000 0.444 213 I N -1.578 118.991 120.570 -0.001 0.000 2.208 213 I HA -0.303 3.879 4.170 0.020 0.000 0.245 213 I C 2.478 178.622 176.117 0.046 0.000 1.097 213 I CA 2.420 63.718 61.300 -0.004 0.000 1.363 213 I CB -0.226 37.684 38.000 -0.151 0.000 1.051 213 I HN 0.621 nan 8.210 nan 0.000 0.413 214 H N 0.525 119.545 119.070 -0.082 0.000 2.357 214 H HA -0.060 4.507 4.556 0.019 0.000 0.301 214 H C 2.031 177.299 175.328 -0.099 0.000 1.082 214 H CA 1.763 57.748 56.048 -0.105 0.000 1.342 214 H CB -0.734 28.930 29.762 -0.163 0.000 1.389 214 H HN 0.354 nan 8.280 nan 0.000 0.511 215 G N 0.132 108.852 108.800 -0.134 0.000 2.459 215 G HA2 -0.308 3.664 3.960 0.020 0.000 0.217 215 G HA3 -0.308 3.664 3.960 0.020 0.000 0.217 215 G C 1.951 176.747 174.900 -0.173 0.000 1.183 215 G CA 1.408 46.393 45.100 -0.191 0.000 0.776 215 G HN 0.620 nan 8.290 nan 0.000 0.552 216 A N 0.027 122.806 122.820 -0.067 0.000 1.902 216 A HA -0.012 4.320 4.320 0.020 0.000 0.217 216 A C 2.523 180.077 177.584 -0.049 0.000 1.181 216 A CA 2.471 54.488 52.037 -0.034 0.000 0.623 216 A CB -0.985 18.043 19.000 0.045 0.000 0.818 216 A HN 0.314 nan 8.150 nan 0.000 0.443 217 T N -0.495 114.069 114.554 0.018 0.000 2.759 217 T HA -0.119 4.244 4.350 0.020 0.000 0.269 217 T C 1.827 176.402 174.700 -0.208 0.000 1.042 217 T CA 1.561 63.697 62.100 0.060 0.000 1.140 217 T CB -0.330 68.715 68.868 0.296 0.000 0.864 217 T HN 0.164 nan 8.240 nan 0.000 0.455 218 V N 1.301 120.965 119.914 -0.417 0.000 2.283 218 V HA -0.071 4.062 4.120 0.020 0.000 0.243 218 V C 2.629 178.518 176.094 -0.341 0.000 1.039 218 V CA 1.380 63.308 62.300 -0.620 0.000 1.016 218 V CB -0.385 30.960 31.823 -0.797 0.000 0.650 218 V HN 0.347 nan 8.190 nan 0.000 0.449 219 E N 0.602 120.646 120.200 -0.259 0.000 2.209 219 E HA -0.148 4.214 4.350 0.020 0.000 0.196 219 E C 1.371 177.860 176.600 -0.184 0.000 0.993 219 E CA 0.891 57.168 56.400 -0.204 0.000 0.819 219 E CB -0.313 29.291 29.700 -0.160 0.000 0.745 219 E HN 0.603 nan 8.360 nan 0.000 0.477 220 N N -0.408 118.181 118.700 -0.185 0.000 2.238 220 N HA 0.005 4.757 4.740 0.020 0.000 0.222 220 N C 0.368 175.745 175.510 -0.223 0.000 1.133 220 N CA 0.167 53.102 53.050 -0.192 0.000 0.854 220 N CB 1.148 39.514 38.487 -0.202 0.000 1.041 220 N HN -0.074 nan 8.380 nan 0.000 0.510 221 T N 0.364 114.796 114.554 -0.203 0.000 3.337 221 T HA 0.345 4.708 4.350 0.020 0.000 0.299 221 T C 0.210 174.794 174.700 -0.193 0.000 0.998 221 T CA -0.182 61.802 62.100 -0.194 0.000 0.948 221 T CB 0.119 68.899 68.868 -0.146 0.000 1.170 221 T HN 0.010 nan 8.240 nan 0.000 0.508 222 L N 1.653 122.780 121.223 -0.159 0.000 2.417 222 L HA 0.479 4.832 4.340 0.020 0.000 0.268 222 L C 0.024 176.827 176.870 -0.112 0.000 1.158 222 L CA -0.635 54.133 54.840 -0.120 0.000 0.819 222 L CB 0.488 42.509 42.059 -0.064 0.000 1.112 222 L HN 0.141 nan 8.230 nan 0.000 0.458 223 F N 0.404 120.381 119.950 0.046 0.000 2.370 223 F HA 0.236 4.776 4.527 0.023 0.000 0.319 223 F C 0.595 176.404 175.800 0.015 0.000 1.129 223 F CA -0.373 57.642 58.000 0.026 0.000 1.109 223 F CB 0.621 39.639 39.000 0.030 0.000 1.262 223 F HN 0.389 nan 8.300 nan 0.000 0.534 224 Q N 1.129 121.065 119.800 0.228 0.000 2.322 224 Q HA 0.248 4.600 4.340 0.020 0.000 0.256 224 Q C -1.181 174.875 176.000 0.093 0.000 0.960 224 Q CA -0.309 55.563 55.803 0.114 0.000 0.934 224 Q CB 0.649 29.430 28.738 0.071 0.000 1.200 224 Q HN 0.590 nan 8.270 nan 0.000 0.435 225 D N 3.155 123.604 120.400 0.083 0.000 2.563 225 D HA 0.304 4.956 4.640 0.020 0.000 0.237 225 D C -0.386 175.940 176.300 0.043 0.000 1.282 225 D CA 0.176 54.211 54.000 0.059 0.000 0.816 225 D CB 1.276 42.125 40.800 0.082 0.000 1.066 225 D HN 0.594 nan 8.370 nan 0.000 0.501 226 G N -0.546 108.278 108.800 0.040 0.000 2.682 226 G HA2 0.337 4.310 3.960 0.020 0.000 0.290 226 G HA3 0.337 4.310 3.960 0.020 0.000 0.290 226 G C -0.127 174.788 174.900 0.026 0.000 1.425 226 G CA -0.363 44.757 45.100 0.033 0.000 0.807 226 G HN -0.206 nan 8.290 nan 0.000 0.482 227 E N -0.504 119.709 120.200 0.023 0.000 2.498 227 E HA 0.190 4.552 4.350 0.020 0.000 0.203 227 E C 1.322 177.934 176.600 0.020 0.000 1.013 227 E CA 0.101 56.512 56.400 0.019 0.000 0.927 227 E CB 1.072 30.781 29.700 0.015 0.000 1.012 227 E HN 0.540 nan 8.360 nan 0.000 0.482 228 G N -0.129 108.686 108.800 0.025 0.000 2.547 228 G HA2 0.388 4.361 3.960 0.020 0.000 0.291 228 G HA3 0.388 4.361 3.960 0.020 0.000 0.291 228 G C 0.773 175.686 174.900 0.021 0.000 1.211 228 G CA 0.220 45.337 45.100 0.028 0.000 0.950 228 G HN 0.109 nan 8.290 nan 0.000 0.504 229 A N -0.420 122.415 122.820 0.024 0.000 1.887 229 A HA 0.283 4.616 4.320 0.020 0.000 0.212 229 A C 1.686 179.280 177.584 0.017 0.000 1.198 229 A CA 0.811 52.857 52.037 0.015 0.000 0.628 229 A CB -0.277 18.735 19.000 0.019 0.000 0.847 229 A HN 0.529 nan 8.150 nan 0.000 0.449 230 S N 1.769 117.500 115.700 0.052 0.000 3.024 230 S HA 0.189 4.671 4.470 0.020 0.000 0.316 230 S C 1.267 175.907 174.600 0.068 0.000 1.197 230 S CA 0.504 58.766 58.200 0.103 0.000 1.097 230 S CB -0.050 63.247 63.200 0.162 0.000 1.471 230 S HN 0.665 nan 8.310 nan 0.000 0.543 231 T N -0.267 114.248 114.554 -0.065 0.000 3.155 231 T HA -0.013 4.350 4.350 0.020 0.000 0.264 231 T C 1.190 175.823 174.700 -0.110 0.000 1.160 231 T CA 0.535 62.574 62.100 -0.102 0.000 1.075 231 T CB -0.558 68.209 68.868 -0.168 0.000 0.921 231 T HN 0.427 nan 8.240 nan 0.000 0.533 232 F N 2.109 122.089 119.950 0.049 0.000 2.102 232 F HA 0.113 4.652 4.527 0.019 0.000 0.298 232 F C 2.768 178.629 175.800 0.102 0.000 1.105 232 F CA 1.046 59.082 58.000 0.060 0.000 1.239 232 F CB -0.349 38.673 39.000 0.037 0.000 0.991 232 F HN 0.109 nan 8.300 nan 0.000 0.474 233 R N 0.167 120.824 120.500 0.261 0.000 2.127 233 R HA -0.080 4.272 4.340 0.020 0.000 0.238 233 R C 1.946 178.343 176.300 0.162 0.000 1.134 233 R CA 0.997 57.208 56.100 0.185 0.000 0.975 233 R CB -0.855 29.522 30.300 0.128 0.000 0.865 233 R HN 0.217 nan 8.270 nan 0.000 0.447 234 A N 1.097 124.003 122.820 0.142 0.000 2.207 234 A HA -0.086 4.246 4.320 0.020 0.000 0.205 234 A C 0.011 177.708 177.584 0.188 0.000 1.310 234 A CA 0.310 52.421 52.037 0.123 0.000 0.926 234 A CB -0.717 18.337 19.000 0.090 0.000 0.778 234 A HN 0.218 nan 8.150 nan 0.000 0.497 235 F N 1.682 121.668 119.950 0.060 0.000 2.436 235 F HA 0.375 4.916 4.527 0.022 0.000 0.340 235 F C -0.110 175.722 175.800 0.054 0.000 1.113 235 F CA -2.230 55.807 58.000 0.063 0.000 1.022 235 F CB 1.087 40.136 39.000 0.081 0.000 1.128 235 F HN 0.288 nan 8.300 nan 0.000 0.466 236 N N 7.992 126.050 118.700 -1.070 0.000 2.508 236 N HA 0.123 4.875 4.740 0.020 0.000 0.253 236 N C -2.140 172.645 175.510 -1.207 0.000 1.145 236 N CA -1.464 51.064 53.050 -0.870 0.000 0.973 236 N CB 0.542 38.733 38.487 -0.493 0.000 1.305 236 N HN 0.453 nan 8.380 nan 0.000 0.506 237 P HA -0.112 nan 4.420 nan 0.000 0.221 237 P C -0.148 177.056 177.300 -0.160 0.000 1.145 237 P CA 1.006 63.965 63.100 -0.235 0.000 0.795 237 P CB 0.087 31.761 31.700 -0.043 0.000 0.775 238 T N 1.894 116.321 114.554 -0.211 0.000 3.145 238 T HA 0.167 4.529 4.350 0.020 0.000 0.348 238 T C 0.629 175.254 174.700 -0.125 0.000 1.299 238 T CA -0.372 61.656 62.100 -0.119 0.000 1.037 238 T CB 0.269 69.082 68.868 -0.092 0.000 1.122 238 T HN 0.149 nan 8.240 nan 0.000 0.600 239 Q N 1.716 121.472 119.800 -0.073 0.000 2.289 239 Q HA -0.219 4.133 4.340 0.020 0.000 0.476 239 Q C 1.144 177.113 176.000 -0.053 0.000 0.725 239 Q CA 1.795 57.581 55.803 -0.030 0.000 0.857 239 Q CB -0.388 28.349 28.738 -0.001 0.000 3.451 239 Q HN 1.012 nan 8.270 nan 0.000 0.955 240 A N -1.482 121.324 122.820 -0.024 0.000 5.236 240 A HA -0.174 4.158 4.320 0.020 0.000 0.232 240 A C -0.963 176.616 177.584 -0.007 0.000 2.420 240 A CA 0.794 52.815 52.037 -0.027 0.000 0.708 240 A CB -1.597 17.373 19.000 -0.050 0.000 0.878 240 A HN 0.643 nan 8.150 nan 0.000 0.311 241 E N 2.270 122.463 120.200 -0.011 0.000 2.422 241 E HA 0.423 4.785 4.350 0.020 0.000 0.260 241 E C 0.502 177.140 176.600 0.063 0.000 1.108 241 E CA 0.295 56.698 56.400 0.006 0.000 0.943 241 E CB 0.139 29.817 29.700 -0.037 0.000 0.961 241 E HN 0.766 nan 8.360 nan 0.000 0.443 242 E N 0.428 120.672 120.200 0.073 0.000 2.384 242 E HA -0.034 4.329 4.350 0.020 0.000 0.266 242 E C 0.159 176.870 176.600 0.185 0.000 1.012 242 E CA 0.020 56.446 56.400 0.043 0.000 0.901 242 E CB 0.909 30.565 29.700 -0.074 0.000 0.967 242 E HN 0.494 nan 8.360 nan 0.000 0.435 243 T N 2.310 116.969 114.554 0.175 0.000 3.085 243 T HA -0.024 4.338 4.350 0.020 0.000 0.263 243 T C -0.452 174.394 174.700 0.244 0.000 1.127 243 T CA 0.534 62.824 62.100 0.317 0.000 1.103 243 T CB -0.317 68.800 68.868 0.414 0.000 0.921 243 T HN 0.542 nan 8.240 nan 0.000 0.510 244 Y N -0.870 119.434 120.300 0.007 0.000 2.553 244 Y HA 0.697 5.260 4.550 0.023 0.000 0.347 244 Y C -0.139 175.462 175.900 -0.498 0.000 1.019 244 Y CA -1.856 56.056 58.100 -0.314 0.000 1.032 244 Y CB 1.014 39.367 38.460 -0.178 0.000 1.284 244 Y HN -0.224 nan 8.280 nan 0.000 0.466 245 S N 3.880 119.171 115.700 -0.681 0.000 2.686 245 S HA 0.051 4.533 4.470 0.020 0.000 0.324 245 S C 1.079 175.682 174.600 0.005 0.000 1.172 245 S CA -0.441 57.471 58.200 -0.481 0.000 1.127 245 S CB -0.406 62.513 63.200 -0.468 0.000 1.338 245 S HN 0.856 nan 8.310 nan 0.000 0.547 246 M N 6.112 125.723 119.600 0.019 0.000 2.202 246 M HA -0.038 4.454 4.480 0.020 0.000 0.262 246 M C 1.370 177.781 176.300 0.185 0.000 1.063 246 M CA 1.863 57.279 55.300 0.193 0.000 1.097 246 M CB -0.415 32.246 32.600 0.102 0.000 1.382 246 M HN 0.532 nan 8.290 nan 0.000 0.413 247 V N -0.882 119.110 119.914 0.130 0.000 2.453 247 V HA -0.194 3.938 4.120 0.020 0.000 0.247 247 V C 2.200 178.368 176.094 0.123 0.000 1.048 247 V CA 2.104 64.482 62.300 0.130 0.000 1.049 247 V CB -1.376 30.519 31.823 0.121 0.000 0.672 247 V HN 0.519 nan 8.190 nan 0.000 0.457 248 T N 0.334 114.942 114.554 0.091 0.000 2.812 248 T HA -0.029 4.333 4.350 0.020 0.000 0.264 248 T C 2.137 176.898 174.700 0.102 0.000 1.042 248 T CA 1.421 63.559 62.100 0.063 0.000 1.140 248 T CB -0.319 68.541 68.868 -0.014 0.000 0.870 248 T HN 0.541 nan 8.240 nan 0.000 0.445 249 A N 2.682 125.590 122.820 0.145 0.000 1.873 249 A HA -0.230 4.102 4.320 0.020 0.000 0.218 249 A C 2.240 180.028 177.584 0.340 0.000 1.193 249 A CA 2.001 54.185 52.037 0.245 0.000 0.629 249 A CB -1.013 18.188 19.000 0.334 0.000 0.826 249 A HN 0.545 nan 8.150 nan 0.000 0.447 250 N N -0.077 118.806 118.700 0.305 0.000 2.037 250 N HA -0.251 4.501 4.740 0.020 0.000 0.196 250 N C 2.010 177.660 175.510 0.234 0.000 1.034 250 N CA 2.066 55.289 53.050 0.288 0.000 0.861 250 N CB -0.410 38.209 38.487 0.221 0.000 1.039 250 N HN 0.588 nan 8.380 nan 0.000 0.427 251 R N -0.863 119.743 120.500 0.177 0.000 2.092 251 R HA -0.135 4.218 4.340 0.020 0.000 0.231 251 R C 2.226 178.607 176.300 0.134 0.000 1.119 251 R CA 0.890 57.071 56.100 0.134 0.000 0.970 251 R CB -0.437 29.925 30.300 0.104 0.000 0.864 251 R HN 0.242 nan 8.270 nan 0.000 0.440 252 F N 0.244 120.155 119.950 -0.066 0.000 1.988 252 F HA -0.237 4.302 4.527 0.020 0.000 0.296 252 F C 1.602 177.287 175.800 -0.192 0.000 1.178 252 F CA 1.799 59.659 58.000 -0.232 0.000 1.174 252 F CB -1.114 37.602 39.000 -0.472 0.000 0.963 252 F HN 0.022 nan 8.300 nan 0.000 0.489 253 W N 0.468 121.738 121.300 -0.050 0.000 2.325 253 W HA -0.211 4.453 4.660 0.006 0.000 0.299 253 W C 2.682 179.172 176.519 -0.049 0.000 1.215 253 W CA 1.273 58.531 57.345 -0.145 0.000 1.244 253 W CB -1.071 28.396 29.460 0.013 0.000 1.140 253 W HN -0.041 nan 8.180 nan 0.000 0.523 254 S N -0.279 115.538 115.700 0.195 0.000 2.469 254 S HA -0.192 4.290 4.470 0.020 0.000 0.238 254 S C 1.503 176.130 174.600 0.045 0.000 0.998 254 S CA 1.240 59.512 58.200 0.120 0.000 0.957 254 S CB -0.244 63.020 63.200 0.106 0.000 0.764 254 S HN 0.455 nan 8.310 nan 0.000 0.514 255 Q N -0.920 118.872 119.800 -0.014 0.000 2.378 255 Q HA 0.312 4.664 4.340 0.020 0.000 0.229 255 Q C 1.747 177.694 176.000 -0.089 0.000 0.882 255 Q CA 0.152 55.928 55.803 -0.046 0.000 0.936 255 Q CB 0.209 28.924 28.738 -0.039 0.000 1.092 255 Q HN 0.516 nan 8.270 nan 0.000 0.535 256 I N -1.394 119.075 120.570 -0.167 0.000 3.339 256 I HA 0.053 4.235 4.170 0.020 0.000 0.285 256 I C 1.074 177.243 176.117 0.085 0.000 1.201 256 I CA 0.813 62.022 61.300 -0.152 0.000 1.434 256 I CB 0.398 38.097 38.000 -0.502 0.000 1.152 256 I HN 0.029 nan 8.210 nan 0.000 0.443 257 F N 0.597 120.547 119.950 -0.000 0.000 2.712 257 F HA 0.445 4.975 4.527 0.004 0.000 0.297 257 F C 1.784 177.585 175.800 0.002 0.000 1.114 257 F CA 0.610 58.637 58.000 0.044 0.000 1.305 257 F CB 0.703 39.777 39.000 0.124 0.000 1.086 257 F HN 0.171 nan 8.300 nan 0.000 0.599 258 G N 1.293 110.108 108.800 0.025 0.000 2.284 258 G HA2 -0.248 3.724 3.960 0.020 0.000 0.230 258 G HA3 -0.248 3.724 3.960 0.020 0.000 0.230 258 G C -0.055 174.836 174.900 -0.014 0.000 1.021 258 G CA 0.295 45.359 45.100 -0.061 0.000 0.619 258 G HN 0.224 nan 8.290 nan 0.000 0.510 259 I N 1.346 121.957 120.570 0.068 0.000 2.689 259 I HA 0.875 5.058 4.170 0.020 0.000 0.299 259 I C 0.042 176.249 176.117 0.150 0.000 1.059 259 I CA -0.473 60.872 61.300 0.075 0.000 1.055 259 I CB 2.062 40.081 38.000 0.031 0.000 1.243 259 I HN 1.073 nan 8.210 nan 0.000 0.425 260 A N 4.477 127.327 122.820 0.051 0.000 2.577 260 A HA 0.661 4.993 4.320 0.020 0.000 0.297 260 A C -1.043 176.562 177.584 0.034 0.000 1.060 260 A CA -0.552 51.531 52.037 0.076 0.000 0.697 260 A CB 0.341 19.513 19.000 0.287 0.000 1.281 260 A HN 0.356 nan 8.150 nan 0.000 0.402 261 F N 1.412 121.414 119.950 0.088 0.000 2.579 261 F HA 0.364 4.903 4.527 0.020 0.000 0.311 261 F C 1.713 177.602 175.800 0.148 0.000 1.272 261 F CA 1.654 59.716 58.000 0.104 0.000 1.335 261 F CB 0.671 39.710 39.000 0.066 0.000 1.191 261 F HN 0.964 nan 8.300 nan 0.000 0.575 262 S N 0.312 116.265 115.700 0.422 0.000 3.895 262 S HA 0.108 4.590 4.470 0.020 0.000 0.096 262 S C -0.934 173.814 174.600 0.247 0.000 0.858 262 S CA -0.718 57.648 58.200 0.277 0.000 0.827 262 S CB -0.963 62.356 63.200 0.198 0.000 1.078 262 S HN 0.800 nan 8.310 nan 0.000 0.717 263 N N 1.366 120.234 118.700 0.281 0.000 3.409 263 N HA 0.108 4.861 4.740 0.020 0.000 0.169 263 N C 0.515 176.167 175.510 0.236 0.000 1.443 263 N CA -0.159 53.039 53.050 0.247 0.000 0.933 263 N CB 0.514 39.164 38.487 0.272 0.000 1.669 263 N HN 0.359 nan 8.380 nan 0.000 0.640 264 K N 0.283 120.802 120.400 0.199 0.000 2.227 264 K HA -0.215 4.117 4.320 0.020 0.000 0.208 264 K C 1.540 178.304 176.600 0.273 0.000 1.045 264 K CA 1.494 57.924 56.287 0.238 0.000 0.931 264 K CB 0.145 32.798 32.500 0.255 0.000 0.721 264 K HN 0.398 nan 8.250 nan 0.000 0.469 265 R N -0.209 120.416 120.500 0.209 0.000 2.096 265 R HA -0.133 4.219 4.340 0.020 0.000 0.235 265 R C 2.170 178.649 176.300 0.299 0.000 1.127 265 R CA 1.516 57.737 56.100 0.202 0.000 0.968 265 R CB -0.247 30.147 30.300 0.158 0.000 0.861 265 R HN 0.526 nan 8.270 nan 0.000 0.440 266 W N 1.452 122.839 121.300 0.145 0.000 2.441 266 W HA -0.111 4.560 4.660 0.019 0.000 0.302 266 W C 1.694 178.257 176.519 0.074 0.000 1.191 266 W CA 0.626 58.091 57.345 0.201 0.000 1.327 266 W CB -0.272 29.308 29.460 0.201 0.000 1.128 266 W HN 0.088 nan 8.180 nan 0.000 0.522 267 L N 0.919 121.901 121.223 -0.401 0.000 2.081 267 L HA -0.297 4.055 4.340 0.020 0.000 0.212 267 L C 2.268 178.631 176.870 -0.844 0.000 1.080 267 L CA 2.247 56.307 54.840 -1.300 0.000 0.754 267 L CB -0.646 40.480 42.059 -1.554 0.000 0.893 267 L HN -0.026 nan 8.230 nan 0.000 0.433 268 H N -2.043 116.805 119.070 -0.370 0.000 2.448 268 H HA -0.101 4.468 4.556 0.022 0.000 0.292 268 H C 1.573 176.855 175.328 -0.076 0.000 1.035 268 H CA 1.595 57.517 56.048 -0.210 0.000 1.349 268 H CB -0.067 29.644 29.762 -0.086 0.000 1.425 268 H HN 0.412 nan 8.280 nan 0.000 0.539 269 F N 0.331 120.242 119.950 -0.065 0.000 2.186 269 F HA -0.158 4.383 4.527 0.023 0.000 0.299 269 F C 1.950 177.658 175.800 -0.154 0.000 1.090 269 F CA 0.740 58.723 58.000 -0.029 0.000 1.307 269 F CB -0.786 38.248 39.000 0.057 0.000 1.019 269 F HN 0.116 nan 8.300 nan 0.000 0.489 270 F N 0.880 120.283 119.950 -0.911 0.000 2.120 270 F HA -0.265 4.272 4.527 0.017 0.000 0.300 270 F C 2.245 177.766 175.800 -0.465 0.000 1.095 270 F CA 2.066 59.510 58.000 -0.927 0.000 1.249 270 F CB -0.482 37.988 39.000 -0.884 0.000 0.995 270 F HN -0.025 nan 8.300 nan 0.000 0.480 271 M N -0.601 118.849 119.600 -0.251 0.000 2.460 271 M HA -0.164 4.328 4.480 0.020 0.000 0.263 271 M C 2.159 178.360 176.300 -0.165 0.000 1.071 271 M CA 1.107 56.289 55.300 -0.198 0.000 1.096 271 M CB -0.328 32.159 32.600 -0.187 0.000 1.408 271 M HN 0.390 nan 8.290 nan 0.000 0.463 272 L N -0.812 120.320 121.223 -0.150 0.000 2.130 272 L HA -0.078 4.274 4.340 0.020 0.000 0.200 272 L C 2.331 179.123 176.870 -0.130 0.000 1.075 272 L CA 0.865 55.678 54.840 -0.046 0.000 0.768 272 L CB -0.289 41.848 42.059 0.131 0.000 0.933 272 L HN 0.122 nan 8.230 nan 0.000 0.451 273 F N 0.441 120.099 119.950 -0.487 0.000 2.025 273 F HA -0.288 4.251 4.527 0.019 0.000 0.297 273 F C 2.214 177.773 175.800 -0.401 0.000 1.132 273 F CA 2.387 60.086 58.000 -0.501 0.000 1.191 273 F CB -0.713 37.792 39.000 -0.825 0.000 0.963 273 F HN -0.122 nan 8.300 nan 0.000 0.481 274 V N 2.038 121.649 119.914 -0.505 0.000 2.222 274 V HA -0.313 3.820 4.120 0.020 0.000 0.252 274 V C -0.292 175.577 176.094 -0.376 0.000 1.060 274 V CA 2.948 64.942 62.300 -0.511 0.000 1.027 274 V CB -2.159 29.363 31.823 -0.503 0.000 0.644 274 V HN 0.344 nan 8.190 nan 0.000 0.448 275 P HA -0.018 nan 4.420 nan 0.000 0.225 275 P C 1.736 178.946 177.300 -0.150 0.000 1.156 275 P CA 1.108 64.102 63.100 -0.177 0.000 0.787 275 P CB 0.115 31.742 31.700 -0.122 0.000 0.802 276 V N 0.325 120.146 119.914 -0.155 0.000 2.488 276 V HA -0.124 4.009 4.120 0.020 0.000 0.246 276 V C 2.582 178.687 176.094 0.018 0.000 1.046 276 V CA 2.240 64.519 62.300 -0.036 0.000 1.053 276 V CB -1.673 30.162 31.823 0.021 0.000 0.679 276 V HN 0.164 nan 8.190 nan 0.000 0.458 277 T N 0.303 114.703 114.554 -0.257 0.000 2.812 277 T HA -0.058 4.304 4.350 0.020 0.000 0.264 277 T C 1.965 176.603 174.700 -0.103 0.000 1.042 277 T CA 1.426 63.356 62.100 -0.284 0.000 1.140 277 T CB -0.596 67.766 68.868 -0.843 0.000 0.870 277 T HN 0.585 nan 8.240 nan 0.000 0.445 278 G N 2.320 111.020 108.800 -0.167 0.000 2.514 278 G HA2 -0.189 3.784 3.960 0.020 0.000 0.217 278 G HA3 -0.189 3.784 3.960 0.020 0.000 0.217 278 G C 1.431 176.307 174.900 -0.041 0.000 1.198 278 G CA 0.553 45.591 45.100 -0.103 0.000 0.780 278 G HN 0.368 nan 8.290 nan 0.000 0.565 279 L N -1.146 120.040 121.223 -0.061 0.000 2.127 279 L HA -0.082 4.270 4.340 0.020 0.000 0.211 279 L C 2.626 179.443 176.870 -0.088 0.000 1.089 279 L CA 1.302 56.088 54.840 -0.091 0.000 0.757 279 L CB -0.838 41.125 42.059 -0.161 0.000 0.899 279 L HN 0.405 nan 8.230 nan 0.000 0.434 280 W N -0.497 120.767 121.300 -0.060 0.000 2.381 280 W HA -0.191 4.481 4.660 0.019 0.000 0.301 280 W C 2.709 179.239 176.519 0.019 0.000 1.205 280 W CA 0.666 57.993 57.345 -0.030 0.000 1.285 280 W CB -0.106 29.326 29.460 -0.047 0.000 1.133 280 W HN 0.045 nan 8.180 nan 0.000 0.521 281 M N -0.091 119.668 119.600 0.264 0.000 2.099 281 M HA -0.164 4.328 4.480 0.020 0.000 0.262 281 M C 2.349 178.823 176.300 0.290 0.000 1.067 281 M CA 2.083 57.566 55.300 0.304 0.000 1.124 281 M CB -2.160 30.601 32.600 0.267 0.000 1.353 281 M HN 0.116 nan 8.290 nan 0.000 0.410 282 S N 0.698 116.511 115.700 0.189 0.000 2.419 282 S HA -0.085 4.398 4.470 0.020 0.000 0.235 282 S C 2.065 176.836 174.600 0.285 0.000 1.019 282 S CA 1.271 59.625 58.200 0.256 0.000 0.982 282 S CB -0.597 62.681 63.200 0.130 0.000 0.789 282 S HN 0.425 nan 8.310 nan 0.000 0.490 283 A N 2.177 125.064 122.820 0.112 0.000 1.855 283 A HA 0.159 4.491 4.320 0.020 0.000 0.215 283 A C 2.236 179.833 177.584 0.022 0.000 1.191 283 A CA 1.300 53.347 52.037 0.017 0.000 0.613 283 A CB -0.854 18.068 19.000 -0.131 0.000 0.829 283 A HN 0.562 nan 8.150 nan 0.000 0.442 284 I N -0.012 120.560 120.570 0.004 0.000 2.151 284 I HA -0.280 3.902 4.170 0.020 0.000 0.243 284 I C 2.713 178.686 176.117 -0.239 0.000 1.080 284 I CA 1.267 62.466 61.300 -0.168 0.000 1.339 284 I CB -0.787 37.002 38.000 -0.353 0.000 1.039 284 I HN 0.421 nan 8.210 nan 0.000 0.409 285 G N 0.459 109.222 108.800 -0.062 0.000 2.469 285 G HA2 -0.223 3.749 3.960 0.020 0.000 0.219 285 G HA3 -0.223 3.749 3.960 0.020 0.000 0.219 285 G C 1.689 176.639 174.900 0.082 0.000 1.150 285 G CA 1.119 46.398 45.100 0.299 0.000 0.763 285 G HN 0.283 nan 8.290 nan 0.000 0.561 286 V N 0.237 120.120 119.914 -0.051 0.000 2.453 286 V HA -0.103 4.029 4.120 0.020 0.000 0.247 286 V C 2.979 179.033 176.094 -0.067 0.000 1.048 286 V CA 1.109 63.270 62.300 -0.232 0.000 1.049 286 V CB -0.009 31.687 31.823 -0.211 0.000 0.672 286 V HN 0.238 nan 8.190 nan 0.000 0.457 287 V N 1.091 120.984 119.914 -0.035 0.000 2.568 287 V HA -0.200 3.933 4.120 0.020 0.000 0.253 287 V C 2.432 178.518 176.094 -0.013 0.000 1.072 287 V CA 2.112 64.407 62.300 -0.008 0.000 1.084 287 V CB -1.088 30.724 31.823 -0.019 0.000 0.676 287 V HN 0.629 nan 8.190 nan 0.000 0.469 288 G N -0.998 107.780 108.800 -0.036 0.000 2.453 288 G HA2 -0.050 3.922 3.960 0.020 0.000 0.215 288 G HA3 -0.050 3.922 3.960 0.020 0.000 0.215 288 G C 1.418 176.317 174.900 -0.001 0.000 1.147 288 G CA 0.081 45.175 45.100 -0.010 0.000 0.802 288 G HN 0.472 nan 8.290 nan 0.000 0.535 289 L N 0.777 121.964 121.223 -0.060 0.000 2.465 289 L HA 0.064 4.416 4.340 0.020 0.000 0.224 289 L C 3.186 180.078 176.870 0.038 0.000 1.145 289 L CA 0.485 55.245 54.840 -0.134 0.000 0.834 289 L CB -0.240 41.470 42.059 -0.582 0.000 0.944 289 L HN 0.306 nan 8.230 nan 0.000 0.451 290 A N 0.371 123.239 122.820 0.079 0.000 1.877 290 A HA -0.146 4.187 4.320 0.020 0.000 0.216 290 A C 1.829 179.375 177.584 -0.064 0.000 1.186 290 A CA 1.206 53.235 52.037 -0.012 0.000 0.620 290 A CB -0.350 18.649 19.000 -0.001 0.000 0.822 290 A HN 0.285 nan 8.150 nan 0.000 0.443 291 L N -0.625 120.585 121.223 -0.022 0.000 2.627 291 L HA 0.097 4.450 4.340 0.020 0.000 0.233 291 L C 0.410 177.279 176.870 -0.001 0.000 1.144 291 L CA 0.699 55.526 54.840 -0.022 0.000 0.892 291 L CB -1.917 40.136 42.059 -0.011 0.000 1.039 291 L HN 0.488 nan 8.230 nan 0.000 0.442 292 N N -0.866 117.853 118.700 0.032 0.000 2.828 292 N HA -0.234 4.519 4.740 0.020 0.000 0.248 292 N C 0.384 175.937 175.510 0.073 0.000 1.044 292 N CA 0.547 53.644 53.050 0.078 0.000 0.851 292 N CB -1.617 36.880 38.487 0.017 0.000 1.136 292 N HN 0.271 nan 8.380 nan 0.000 0.572 293 L N 1.678 122.935 121.223 0.058 0.000 2.436 293 L HA 0.029 4.382 4.340 0.020 0.000 0.244 293 L C 1.362 178.297 176.870 0.109 0.000 1.396 293 L CA -0.003 54.879 54.840 0.069 0.000 1.217 293 L CB -0.347 41.745 42.059 0.055 0.000 1.420 293 L HN 0.121 nan 8.230 nan 0.000 0.434 294 R N -0.630 119.954 120.500 0.139 0.000 2.574 294 R HA 0.221 4.573 4.340 0.020 0.000 0.266 294 R C 0.338 176.754 176.300 0.193 0.000 1.157 294 R CA -0.610 55.610 56.100 0.200 0.000 1.187 294 R CB 0.518 30.980 30.300 0.269 0.000 1.179 294 R HN 0.077 nan 8.270 nan 0.000 0.600 295 S N -0.090 115.739 115.700 0.215 0.000 2.460 295 S HA 0.087 4.569 4.470 0.020 0.000 0.211 295 S C 0.197 174.832 174.600 0.059 0.000 1.312 295 S CA -0.767 57.496 58.200 0.104 0.000 1.256 295 S CB -0.481 62.779 63.200 0.101 0.000 1.086 295 S HN 0.603 nan 8.310 nan 0.000 0.507 296 Y N 2.677 122.982 120.300 0.007 0.000 2.133 296 Y HA 0.023 4.586 4.550 0.022 0.000 0.287 296 Y C 0.762 176.667 175.900 0.008 0.000 1.134 296 Y CA 1.928 60.034 58.100 0.011 0.000 1.133 296 Y CB 0.193 38.659 38.460 0.009 0.000 0.987 296 Y HN 0.628 nan 8.280 nan 0.000 0.502 297 D N -2.186 118.218 120.400 0.008 0.000 2.533 297 D HA 0.237 4.889 4.640 0.020 0.000 0.247 297 D C -1.807 174.378 176.300 -0.192 0.000 1.056 297 D CA -0.689 53.334 54.000 0.037 0.000 1.054 297 D CB 0.538 41.484 40.800 0.242 0.000 1.400 297 D HN -0.115 nan 8.370 nan 0.000 0.533 298 F N 0.282 120.276 119.950 0.074 0.000 2.403 298 F HA 0.408 4.947 4.527 0.019 0.000 0.355 298 F C 1.349 177.171 175.800 0.036 0.000 1.119 298 F CA -0.957 57.000 58.000 -0.071 0.000 1.007 298 F CB 1.258 40.052 39.000 -0.343 0.000 1.194 298 F HN 0.306 nan 8.300 nan 0.000 0.443 299 I N 1.011 121.703 120.570 0.203 0.000 2.208 299 I HA -0.302 3.881 4.170 0.020 0.000 0.245 299 I C 2.334 178.525 176.117 0.123 0.000 1.097 299 I CA 1.696 63.084 61.300 0.148 0.000 1.363 299 I CB -0.360 37.700 38.000 0.100 0.000 1.051 299 I HN 0.647 nan 8.210 nan 0.000 0.413 300 S N 0.486 116.245 115.700 0.098 0.000 2.400 300 S HA -0.237 4.245 4.470 0.020 0.000 0.232 300 S C 1.933 176.552 174.600 0.032 0.000 1.025 300 S CA 0.986 59.207 58.200 0.035 0.000 0.993 300 S CB -0.407 62.791 63.200 -0.003 0.000 0.808 300 S HN 0.452 nan 8.310 nan 0.000 0.478 301 Q N 0.891 120.760 119.800 0.115 0.000 2.046 301 Q HA -0.026 4.326 4.340 0.020 0.000 0.200 301 Q C 2.309 178.463 176.000 0.257 0.000 0.975 301 Q CA 1.287 57.226 55.803 0.226 0.000 0.836 301 Q CB -0.438 28.504 28.738 0.340 0.000 0.896 301 Q HN 0.606 nan 8.270 nan 0.000 0.428 302 E N 0.768 121.123 120.200 0.258 0.000 2.077 302 E HA -0.113 4.249 4.350 0.020 0.000 0.193 302 E C 2.169 178.832 176.600 0.105 0.000 0.989 302 E CA 0.673 57.189 56.400 0.193 0.000 0.800 302 E CB -0.297 29.509 29.700 0.177 0.000 0.746 302 E HN 0.391 nan 8.360 nan 0.000 0.452 303 I N 0.522 121.131 120.570 0.065 0.000 2.226 303 I HA -0.258 3.924 4.170 0.020 0.000 0.245 303 I C 2.751 178.851 176.117 -0.027 0.000 1.100 303 I CA 1.110 62.419 61.300 0.016 0.000 1.374 303 I CB -0.224 37.776 38.000 0.001 0.000 1.057 303 I HN 0.023 nan 8.210 nan 0.000 0.413 304 R N 1.165 121.613 120.500 -0.087 0.000 2.115 304 R HA -0.097 4.255 4.340 0.020 0.000 0.226 304 R C 2.276 178.516 176.300 -0.100 0.000 1.100 304 R CA 1.268 57.242 56.100 -0.209 0.000 0.980 304 R CB -0.132 29.838 30.300 -0.550 0.000 0.875 304 R HN 0.334 nan 8.270 nan 0.000 0.445 305 A N 0.438 123.293 122.820 0.057 0.000 2.014 305 A HA 0.016 4.348 4.320 0.020 0.000 0.218 305 A C 2.204 179.837 177.584 0.082 0.000 1.163 305 A CA 1.290 53.429 52.037 0.170 0.000 0.652 305 A CB -0.452 18.683 19.000 0.226 0.000 0.808 305 A HN 0.509 nan 8.150 nan 0.000 0.449 306 A N 0.451 123.299 122.820 0.046 0.000 1.832 306 A HA -0.133 4.199 4.320 0.020 0.000 0.214 306 A C 1.895 179.487 177.584 0.013 0.000 1.204 306 A CA 1.467 53.519 52.037 0.026 0.000 0.606 306 A CB -0.618 18.393 19.000 0.019 0.000 0.849 306 A HN 0.583 nan 8.150 nan 0.000 0.445 307 E N -0.417 119.781 120.200 -0.003 0.000 2.110 307 E HA -0.136 4.226 4.350 0.020 0.000 0.193 307 E C -0.086 176.511 176.600 -0.005 0.000 0.988 307 E CA 1.005 57.399 56.400 -0.011 0.000 0.804 307 E CB -0.085 29.599 29.700 -0.028 0.000 0.745 307 E HN 0.553 nan 8.360 nan 0.000 0.458 308 D N -0.071 120.330 120.400 0.001 0.000 2.453 308 D HA 0.126 4.778 4.640 0.020 0.000 0.238 308 D C -2.222 174.119 176.300 0.070 0.000 1.088 308 D CA -2.683 51.331 54.000 0.024 0.000 0.854 308 D CB 1.506 42.309 40.800 0.005 0.000 1.076 308 D HN -0.269 nan 8.370 nan 0.000 0.533 309 P HA 0.039 nan 4.420 nan 0.000 0.239 309 P C 0.183 177.512 177.300 0.049 0.000 1.184 309 P CA 0.659 63.786 63.100 0.045 0.000 0.760 309 P CB 0.348 32.060 31.700 0.020 0.000 0.884 310 E N -2.125 118.119 120.200 0.074 0.000 2.498 310 E HA 0.091 4.453 4.350 0.020 0.000 0.203 310 E C -0.153 176.504 176.600 0.096 0.000 1.013 310 E CA -0.427 56.007 56.400 0.057 0.000 0.927 310 E CB 0.079 29.804 29.700 0.041 0.000 1.012 310 E HN 0.175 nan 8.360 nan 0.000 0.482 311 F N 2.740 122.677 119.950 -0.022 0.000 2.444 311 F HA 0.188 4.728 4.527 0.021 0.000 0.360 311 F C -0.127 175.659 175.800 -0.024 0.000 1.106 311 F CA -0.292 57.697 58.000 -0.018 0.000 1.170 311 F CB 0.513 39.510 39.000 -0.005 0.000 1.113 311 F HN -0.226 nan 8.300 nan 0.000 0.521 312 E N 4.905 124.753 120.200 -0.587 0.000 2.260 312 E HA 0.406 4.768 4.350 0.020 0.000 0.266 312 E C -1.331 174.919 176.600 -0.583 0.000 0.887 312 E CA -0.641 55.456 56.400 -0.506 0.000 0.777 312 E CB 1.412 30.940 29.700 -0.286 0.000 1.205 312 E HN 0.669 nan 8.360 nan 0.000 0.414 313 T N 0.493 114.760 114.554 -0.478 0.000 2.930 313 T HA 0.355 4.717 4.350 0.020 0.000 0.290 313 T C 0.499 175.107 174.700 -0.154 0.000 1.052 313 T CA -0.681 61.245 62.100 -0.290 0.000 1.017 313 T CB 0.632 69.412 68.868 -0.147 0.000 1.137 313 T HN 0.350 nan 8.240 nan 0.000 0.511 314 F N 0.223 120.143 119.950 -0.050 0.000 2.494 314 F HA 0.073 4.616 4.527 0.027 0.000 0.298 314 F C 1.865 177.686 175.800 0.034 0.000 1.106 314 F CA 0.676 58.663 58.000 -0.022 0.000 1.452 314 F CB -0.561 38.430 39.000 -0.015 0.000 1.085 314 F HN 0.766 nan 8.300 nan 0.000 0.569 315 Y N 0.658 121.010 120.300 0.087 0.000 2.176 315 Y HA -0.161 4.401 4.550 0.019 0.000 0.291 315 Y C 2.762 178.670 175.900 0.014 0.000 1.122 315 Y CA 1.890 60.031 58.100 0.069 0.000 1.128 315 Y CB -1.086 37.440 38.460 0.109 0.000 1.005 315 Y HN 0.072 nan 8.280 nan 0.000 0.509 316 T N -1.034 113.412 114.554 -0.181 0.000 2.720 316 T HA -0.250 4.112 4.350 0.020 0.000 0.268 316 T C 1.876 176.430 174.700 -0.243 0.000 1.037 316 T CA 2.022 63.935 62.100 -0.312 0.000 1.144 316 T CB -0.557 68.230 68.868 -0.136 0.000 0.864 316 T HN 0.396 nan 8.240 nan 0.000 0.444 317 K N 0.914 121.218 120.400 -0.161 0.000 2.059 317 K HA -0.162 4.170 4.320 0.020 0.000 0.212 317 K C 2.530 179.065 176.600 -0.107 0.000 1.050 317 K CA 1.871 58.083 56.287 -0.126 0.000 0.927 317 K CB -0.304 32.134 32.500 -0.103 0.000 0.714 317 K HN 0.342 nan 8.250 nan 0.000 0.447 318 N N 0.963 119.609 118.700 -0.091 0.000 2.084 318 N HA -0.142 4.610 4.740 0.020 0.000 0.190 318 N C 1.825 177.238 175.510 -0.162 0.000 1.030 318 N CA 1.071 54.066 53.050 -0.092 0.000 0.849 318 N CB -0.381 38.074 38.487 -0.053 0.000 1.012 318 N HN 0.120 nan 8.380 nan 0.000 0.423 319 L N 0.652 121.711 121.223 -0.274 0.000 2.129 319 L HA -0.162 4.190 4.340 0.020 0.000 0.212 319 L C 2.160 178.935 176.870 -0.159 0.000 1.087 319 L CA 0.826 55.504 54.840 -0.271 0.000 0.757 319 L CB -0.366 41.460 42.059 -0.388 0.000 0.896 319 L HN 0.195 nan 8.230 nan 0.000 0.434 320 L N -0.878 120.256 121.223 -0.149 0.000 2.156 320 L HA -0.198 4.154 4.340 0.020 0.000 0.208 320 L C 2.448 179.254 176.870 -0.106 0.000 1.095 320 L CA 0.893 55.664 54.840 -0.114 0.000 0.770 320 L CB -0.257 41.738 42.059 -0.106 0.000 0.914 320 L HN 0.296 nan 8.230 nan 0.000 0.439 321 L N -0.349 120.810 121.223 -0.106 0.000 2.093 321 L HA -0.204 4.148 4.340 0.020 0.000 0.208 321 L C 2.340 179.147 176.870 -0.105 0.000 1.085 321 L CA 0.916 55.697 54.840 -0.098 0.000 0.755 321 L CB -0.545 41.468 42.059 -0.077 0.000 0.904 321 L HN 0.369 nan 8.230 nan 0.000 0.435 322 N N 0.119 118.754 118.700 -0.109 0.000 2.084 322 N HA -0.196 4.557 4.740 0.020 0.000 0.190 322 N C 1.779 177.179 175.510 -0.183 0.000 1.030 322 N CA 1.206 54.178 53.050 -0.131 0.000 0.849 322 N CB -0.180 38.263 38.487 -0.072 0.000 1.012 322 N HN 0.308 nan 8.380 nan 0.000 0.423 323 E N 0.151 120.265 120.200 -0.144 0.000 2.097 323 E HA -0.112 4.251 4.350 0.020 0.000 0.196 323 E C 2.001 178.534 176.600 -0.111 0.000 1.000 323 E CA 1.432 57.740 56.400 -0.153 0.000 0.804 323 E CB -0.507 29.125 29.700 -0.112 0.000 0.740 323 E HN 0.447 nan 8.360 nan 0.000 0.454 324 G N 0.419 109.174 108.800 -0.075 0.000 2.402 324 G HA2 -0.224 3.748 3.960 0.020 0.000 0.216 324 G HA3 -0.224 3.748 3.960 0.020 0.000 0.216 324 G C 1.589 176.501 174.900 0.020 0.000 1.162 324 G CA 0.707 45.798 45.100 -0.014 0.000 0.777 324 G HN 0.164 nan 8.290 nan 0.000 0.539 325 I N 0.228 120.755 120.570 -0.072 0.000 2.163 325 I HA -0.197 3.986 4.170 0.020 0.000 0.243 325 I C 3.091 179.170 176.117 -0.064 0.000 1.085 325 I CA 1.129 62.400 61.300 -0.049 0.000 1.347 325 I CB -0.233 37.713 38.000 -0.090 0.000 1.044 325 I HN 0.115 nan 8.210 nan 0.000 0.408 326 R N 0.729 121.055 120.500 -0.291 0.000 2.073 326 R HA -0.128 4.224 4.340 0.020 0.000 0.234 326 R C 2.464 178.706 176.300 -0.097 0.000 1.134 326 R CA 1.577 57.404 56.100 -0.454 0.000 0.952 326 R CB -0.547 29.257 30.300 -0.827 0.000 0.850 326 R HN 0.364 nan 8.270 nan 0.000 0.433 327 A N 0.299 123.088 122.820 -0.053 0.000 1.902 327 A HA -0.156 4.176 4.320 0.020 0.000 0.217 327 A C 1.511 179.175 177.584 0.134 0.000 1.181 327 A CA 1.088 53.112 52.037 -0.021 0.000 0.623 327 A CB -0.660 18.299 19.000 -0.068 0.000 0.818 327 A HN 0.423 nan 8.150 nan 0.000 0.443 328 W N -1.351 119.961 121.300 0.021 0.000 2.770 328 W HA 0.269 4.942 4.660 0.022 0.000 0.256 328 W C 2.186 178.762 176.519 0.095 0.000 1.291 328 W CA 0.830 58.214 57.345 0.066 0.000 1.396 328 W CB -0.108 29.371 29.460 0.032 0.000 1.114 328 W HN 0.335 nan 8.180 nan 0.000 0.637 329 M N -0.299 119.482 119.600 0.302 0.000 2.556 329 M HA 0.120 4.612 4.480 0.020 0.000 0.259 329 M C 2.365 178.825 176.300 0.267 0.000 1.175 329 M CA 1.432 56.897 55.300 0.275 0.000 1.202 329 M CB -0.518 32.255 32.600 0.289 0.000 1.298 329 M HN -0.114 nan 8.290 nan 0.000 0.492 330 A N 1.514 124.509 122.820 0.291 0.000 1.957 330 A HA -0.238 4.094 4.320 0.020 0.000 0.224 330 A C -0.595 177.140 177.584 0.251 0.000 1.287 330 A CA 2.533 54.742 52.037 0.287 0.000 0.682 330 A CB -2.417 16.666 19.000 0.138 0.000 0.833 330 A HN 0.436 nan 8.150 nan 0.000 0.482 331 P HA -0.173 nan 4.420 nan 0.000 0.213 331 P C 1.285 178.629 177.300 0.074 0.000 1.170 331 P CA 1.786 64.904 63.100 0.030 0.000 0.902 331 P CB -0.125 31.509 31.700 -0.109 0.000 0.789 332 Q N -1.924 117.935 119.800 0.098 0.000 2.403 332 Q HA -0.018 4.335 4.340 0.020 0.000 0.203 332 Q C 1.057 177.153 176.000 0.161 0.000 0.932 332 Q CA 0.449 56.313 55.803 0.101 0.000 0.945 332 Q CB -0.116 28.686 28.738 0.107 0.000 1.045 332 Q HN 0.224 nan 8.270 nan 0.000 0.511 333 D N -0.083 120.451 120.400 0.222 0.000 2.392 333 D HA -0.012 4.640 4.640 0.020 0.000 0.206 333 D C 0.234 176.769 176.300 0.392 0.000 1.046 333 D CA 0.508 54.689 54.000 0.302 0.000 0.865 333 D CB 0.593 41.608 40.800 0.360 0.000 0.969 333 D HN 0.034 nan 8.370 nan 0.000 0.509 334 Q N -0.241 119.723 119.800 0.274 0.000 2.563 334 Q HA 0.206 4.559 4.340 0.020 0.000 0.367 334 Q C -2.083 173.676 176.000 -0.403 0.000 0.845 334 Q CA -1.329 54.525 55.803 0.085 0.000 1.077 334 Q CB 1.679 30.537 28.738 0.201 0.000 1.409 334 Q HN 0.086 nan 8.270 nan 0.000 0.396 335 P HA -0.295 nan 4.420 nan 0.000 0.220 335 P C 1.054 178.118 177.300 -0.393 0.000 1.155 335 P CA 1.617 64.566 63.100 -0.251 0.000 0.880 335 P CB -0.100 31.507 31.700 -0.155 0.000 0.790 336 H N -1.286 117.540 119.070 -0.406 0.000 2.541 336 H HA -0.030 4.538 4.556 0.020 0.000 0.289 336 H C 1.000 176.101 175.328 -0.379 0.000 1.054 336 H CA 0.919 56.730 56.048 -0.395 0.000 1.250 336 H CB -0.726 28.748 29.762 -0.479 0.000 1.369 336 H HN 0.248 nan 8.280 nan 0.000 0.578 337 E N 1.000 120.688 120.200 -0.853 0.000 2.479 337 E HA -0.017 4.345 4.350 0.020 0.000 0.193 337 E C 0.042 176.136 176.600 -0.843 0.000 1.049 337 E CA -0.247 55.579 56.400 -0.958 0.000 0.870 337 E CB -0.013 28.679 29.700 -1.679 0.000 0.944 337 E HN 0.412 nan 8.360 nan 0.000 0.492 338 N N 1.398 119.771 118.700 -0.545 0.000 2.689 338 N HA -0.215 4.537 4.740 0.020 0.000 0.263 338 N C -0.704 174.605 175.510 -0.335 0.000 0.987 338 N CA 0.776 53.617 53.050 -0.349 0.000 0.782 338 N CB -1.514 36.826 38.487 -0.245 0.000 0.903 338 N HN 0.063 nan 8.380 nan 0.000 0.547 339 F N -0.193 119.572 119.950 -0.309 0.000 2.429 339 F HA 0.289 4.828 4.527 0.021 0.000 0.348 339 F C 1.123 176.621 175.800 -0.503 0.000 1.109 339 F CA -0.514 57.196 58.000 -0.483 0.000 1.232 339 F CB 1.016 39.552 39.000 -0.775 0.000 1.157 339 F HN -0.125 nan 8.300 nan 0.000 0.564 340 V N 5.072 124.847 119.914 -0.232 0.000 2.509 340 V HA 0.271 4.403 4.120 0.020 0.000 0.289 340 V C -1.146 174.943 176.094 -0.009 0.000 1.026 340 V CA -0.718 61.489 62.300 -0.156 0.000 0.872 340 V CB 1.049 32.843 31.823 -0.047 0.000 1.017 340 V HN 0.365 nan 8.190 nan 0.000 0.436 341 F N 4.743 124.657 119.950 -0.060 0.000 2.311 341 F HA 0.568 5.107 4.527 0.020 0.000 0.371 341 F C -1.922 173.799 175.800 -0.132 0.000 1.083 341 F CA -3.569 54.360 58.000 -0.117 0.000 1.113 341 F CB 0.866 39.748 39.000 -0.198 0.000 1.349 341 F HN 0.295 nan 8.300 nan 0.000 0.470 342 P HA 0.003 nan 4.420 nan 0.000 0.264 342 P C 0.992 178.271 177.300 -0.035 0.000 1.179 342 P CA 0.286 63.391 63.100 0.008 0.000 0.763 342 P CB 0.786 32.491 31.700 0.008 0.000 0.806 343 E N 1.945 122.112 120.200 -0.054 0.000 2.208 343 E HA -0.301 4.061 4.350 0.020 0.000 0.202 343 E C 1.506 178.070 176.600 -0.059 0.000 1.014 343 E CA 1.651 58.004 56.400 -0.077 0.000 0.819 343 E CB 0.022 29.694 29.700 -0.046 0.000 0.735 343 E HN 0.689 nan 8.360 nan 0.000 0.469 344 E N 0.318 120.494 120.200 -0.039 0.000 2.347 344 E HA -0.090 4.272 4.350 0.020 0.000 0.196 344 E C 1.933 178.505 176.600 -0.047 0.000 1.008 344 E CA 0.680 57.061 56.400 -0.031 0.000 0.852 344 E CB 0.133 29.820 29.700 -0.022 0.000 0.783 344 E HN 0.100 nan 8.360 nan 0.000 0.505 345 V N 0.767 120.638 119.914 -0.071 0.000 3.354 345 V HA 0.064 4.196 4.120 0.020 0.000 0.258 345 V C 0.502 176.506 176.094 -0.149 0.000 1.159 345 V CA 0.044 62.278 62.300 -0.109 0.000 1.125 345 V CB 0.035 31.783 31.823 -0.124 0.000 0.774 345 V HN 0.164 nan 8.190 nan 0.000 0.464 346 L N 4.194 125.331 121.223 -0.144 0.000 2.530 346 L HA 0.276 4.628 4.340 0.020 0.000 0.273 346 L C -1.779 175.119 176.870 0.047 0.000 1.141 346 L CA -1.719 53.028 54.840 -0.155 0.000 0.905 346 L CB 0.294 42.152 42.059 -0.335 0.000 1.202 346 L HN 0.177 nan 8.230 nan 0.000 0.473 347 P HA 0.112 nan 4.420 nan 0.000 0.264 347 P C -0.937 176.499 177.300 0.226 0.000 1.193 347 P CA 0.001 63.167 63.100 0.109 0.000 0.763 347 P CB 0.510 32.238 31.700 0.047 0.000 0.810 348 R N 1.553 122.127 120.500 0.124 0.000 2.594 348 R HA 0.542 4.894 4.340 0.020 0.000 0.265 348 R C 0.461 176.776 176.300 0.024 0.000 1.070 348 R CA -0.906 55.251 56.100 0.094 0.000 0.909 348 R CB 1.460 31.861 30.300 0.168 0.000 1.243 348 R HN 0.494 nan 8.270 nan 0.000 0.455 349 G N 0.878 109.669 108.800 -0.015 0.000 2.468 349 G HA2 0.016 3.988 3.960 0.020 0.000 0.264 349 G HA3 0.016 3.988 3.960 0.020 0.000 0.264 349 G C -0.272 174.621 174.900 -0.012 0.000 1.460 349 G CA -0.318 44.767 45.100 -0.024 0.000 1.060 349 G HN 0.519 nan 8.290 nan 0.000 0.543 350 N N -1.364 117.326 118.700 -0.018 0.000 2.513 350 N HA 0.400 5.152 4.740 0.020 0.000 0.274 350 N C 1.149 176.653 175.510 -0.010 0.000 1.189 350 N CA 1.061 54.105 53.050 -0.011 0.000 0.975 350 N CB 1.159 39.638 38.487 -0.015 0.000 1.157 350 N HN 1.112 nan 8.380 nan 0.000 0.465 351 A N 1.205 124.024 122.820 -0.002 0.000 2.072 351 A HA -0.302 4.031 4.320 0.020 0.000 0.230 351 A C 0.511 178.095 177.584 -0.001 0.000 0.398 351 A CA 1.729 53.765 52.037 -0.001 0.000 1.102 351 A CB -2.245 16.751 19.000 -0.008 0.000 1.440 351 A HN 0.560 nan 8.150 nan 0.000 0.705 352 L N 0.000 121.214 121.223 -0.016 0.000 2.949 352 L HA 0.000 4.352 4.340 0.020 0.000 0.249 352 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 352 L CB 0.000 42.019 42.059 -0.066 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502