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 2xab_1_B DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.619 176.600 0.032 0.000 1.382 16 E CA 0.000 56.411 56.400 0.018 0.000 0.976 16 E CB 0.000 29.714 29.700 0.024 0.000 0.812 17 V N 2.597 122.517 119.914 0.010 0.000 2.384 17 V HA 0.312 4.432 4.120 0.000 0.000 0.287 17 V C 0.037 176.108 176.094 -0.037 0.000 1.020 17 V CA -0.593 61.714 62.300 0.011 0.000 0.850 17 V CB 1.622 33.442 31.823 -0.004 0.000 0.987 17 V HN 0.506 nan 8.190 nan 0.000 0.436 18 E N 2.383 122.566 120.200 -0.027 0.000 2.216 18 E HA 0.509 4.859 4.350 0.000 0.000 0.279 18 E C -0.660 175.752 176.600 -0.312 0.000 0.997 18 E CA -0.464 55.814 56.400 -0.203 0.000 0.817 18 E CB 1.720 31.306 29.700 -0.190 0.000 1.096 18 E HN 0.654 nan 8.360 nan 0.000 0.393 19 T N 3.119 117.368 114.554 -0.507 0.000 2.794 19 T HA 0.488 4.839 4.350 0.000 0.000 0.280 19 T C -0.806 173.424 174.700 -0.784 0.000 0.987 19 T CA -0.509 61.300 62.100 -0.484 0.000 0.993 19 T CB 0.286 68.972 68.868 -0.304 0.000 0.939 19 T HN 0.197 nan 8.240 nan 0.000 0.449 20 F N 1.006 120.513 119.950 -0.739 0.000 2.561 20 F HA 0.689 5.216 4.527 0.000 0.000 0.321 20 F C 0.398 175.739 175.800 -0.766 0.000 1.065 20 F CA -1.374 56.138 58.000 -0.814 0.000 0.934 20 F CB 1.361 39.586 39.000 -1.293 0.000 1.215 20 F HN 0.604 nan 8.300 nan 0.000 0.471 21 A N 2.043 124.726 122.820 -0.229 0.000 2.328 21 A HA 0.565 4.886 4.320 0.000 0.000 0.284 21 A C -0.740 176.876 177.584 0.053 0.000 1.160 21 A CA -0.405 51.579 52.037 -0.087 0.000 0.818 21 A CB -0.300 18.701 19.000 0.001 0.000 1.087 21 A HN 0.523 nan 8.150 nan 0.000 0.504 22 F N 1.083 121.197 119.950 0.273 0.000 2.629 22 F HA 0.018 4.545 4.527 0.001 0.000 0.369 22 F C 1.452 177.360 175.800 0.180 0.000 1.125 22 F CA 1.013 59.211 58.000 0.330 0.000 1.330 22 F CB 0.495 39.643 39.000 0.247 0.000 1.071 22 F HN 0.695 nan 8.300 nan 0.000 0.595 23 Q N 2.155 122.176 119.800 0.368 0.000 2.349 23 Q HA 0.101 4.442 4.340 0.000 0.000 0.287 23 Q C 1.069 177.165 176.000 0.160 0.000 1.044 23 Q CA 0.156 56.084 55.803 0.208 0.000 0.918 23 Q CB 1.027 29.865 28.738 0.167 0.000 1.242 23 Q HN 0.891 nan 8.270 nan 0.000 0.405 24 A N 3.983 126.861 122.820 0.098 0.000 1.908 24 A HA -0.249 4.071 4.320 0.000 0.000 0.218 24 A C 1.594 179.189 177.584 0.018 0.000 1.181 24 A CA 2.050 54.123 52.037 0.060 0.000 0.627 24 A CB -0.385 18.638 19.000 0.038 0.000 0.818 24 A HN 0.909 nan 8.150 nan 0.000 0.445 25 E N -0.118 120.088 120.200 0.009 0.000 2.150 25 E HA -0.095 4.255 4.350 0.000 0.000 0.193 25 E C 1.810 178.359 176.600 -0.085 0.000 0.985 25 E CA 0.841 57.223 56.400 -0.031 0.000 0.814 25 E CB -0.180 29.511 29.700 -0.015 0.000 0.752 25 E HN 0.576 nan 8.360 nan 0.000 0.466 26 I N 0.786 121.307 120.570 -0.080 0.000 2.202 26 I HA -0.187 3.983 4.170 0.000 0.000 0.242 26 I C 2.252 178.160 176.117 -0.347 0.000 1.091 26 I CA 1.285 62.435 61.300 -0.250 0.000 1.368 26 I CB -1.451 36.482 38.000 -0.111 0.000 1.058 26 I HN 0.067 nan 8.210 nan 0.000 0.410 27 A N 0.333 123.054 122.820 -0.165 0.000 1.940 27 A HA -0.245 4.076 4.320 0.000 0.000 0.219 27 A C 2.276 179.759 177.584 -0.168 0.000 1.176 27 A CA 1.592 53.527 52.037 -0.170 0.000 0.631 27 A CB -0.631 18.380 19.000 0.018 0.000 0.814 27 A HN 0.506 nan 8.150 nan 0.000 0.446 28 Q N -1.178 118.547 119.800 -0.124 0.000 2.079 28 Q HA -0.091 4.250 4.340 0.000 0.000 0.200 28 Q C 2.078 177.993 176.000 -0.142 0.000 0.974 28 Q CA 1.295 57.033 55.803 -0.110 0.000 0.840 28 Q CB -0.317 28.371 28.738 -0.083 0.000 0.898 28 Q HN 0.595 nan 8.270 nan 0.000 0.430 29 L N 0.387 121.502 121.223 -0.180 0.000 2.012 29 L HA -0.194 4.146 4.340 0.000 0.000 0.210 29 L C 2.017 178.774 176.870 -0.189 0.000 1.073 29 L CA 1.878 56.613 54.840 -0.175 0.000 0.748 29 L CB -0.383 41.540 42.059 -0.227 0.000 0.891 29 L HN 0.253 nan 8.230 nan 0.000 0.431 30 M N -1.312 118.103 119.600 -0.309 0.000 2.117 30 M HA -0.198 4.282 4.480 0.000 0.000 0.262 30 M C 2.254 178.448 176.300 -0.176 0.000 1.065 30 M CA 1.900 57.025 55.300 -0.292 0.000 1.114 30 M CB -0.434 31.861 32.600 -0.508 0.000 1.361 30 M HN 0.253 nan 8.290 nan 0.000 0.408 31 S N 0.947 116.555 115.700 -0.153 0.000 2.382 31 S HA -0.112 4.358 4.470 0.000 0.000 0.228 31 S C 1.808 176.372 174.600 -0.060 0.000 1.027 31 S CA 1.043 59.189 58.200 -0.089 0.000 0.991 31 S CB -0.398 62.758 63.200 -0.074 0.000 0.823 31 S HN 0.429 nan 8.310 nan 0.000 0.469 32 L N 1.157 122.335 121.223 -0.075 0.000 2.017 32 L HA -0.091 4.249 4.340 0.000 0.000 0.208 32 L C 1.981 178.830 176.870 -0.035 0.000 1.073 32 L CA 1.463 56.263 54.840 -0.068 0.000 0.745 32 L CB -0.256 41.735 42.059 -0.114 0.000 0.894 32 L HN 0.281 nan 8.230 nan 0.000 0.432 33 I N -0.362 120.198 120.570 -0.016 0.000 2.315 33 I HA -0.321 3.850 4.170 0.000 0.000 0.248 33 I C 2.284 178.432 176.117 0.051 0.000 1.117 33 I CA 1.406 62.725 61.300 0.031 0.000 1.404 33 I CB -0.166 37.881 38.000 0.078 0.000 1.071 33 I HN 0.245 nan 8.210 nan 0.000 0.419 34 I N 0.588 121.181 120.570 0.039 0.000 2.315 34 I HA -0.236 3.935 4.170 0.000 0.000 0.248 34 I C 1.811 177.961 176.117 0.056 0.000 1.117 34 I CA 1.234 62.569 61.300 0.057 0.000 1.404 34 I CB -0.281 37.742 38.000 0.037 0.000 1.071 34 I HN 0.305 nan 8.210 nan 0.000 0.419 35 N N -0.500 118.224 118.700 0.040 0.000 2.322 35 N HA 0.060 4.801 4.740 0.000 0.000 0.181 35 N C 0.328 175.884 175.510 0.076 0.000 1.088 35 N CA 0.304 53.385 53.050 0.051 0.000 0.885 35 N CB 0.369 38.872 38.487 0.027 0.000 1.013 35 N HN 0.150 nan 8.380 nan 0.000 0.472 36 T N 1.750 116.344 114.554 0.066 0.000 2.870 36 T HA 0.082 4.432 4.350 0.000 0.000 0.300 36 T C -0.130 174.670 174.700 0.167 0.000 0.989 36 T CA -0.272 61.884 62.100 0.093 0.000 1.139 36 T CB 0.338 69.224 68.868 0.030 0.000 0.920 36 T HN -0.010 nan 8.240 nan 0.000 0.537 37 F N 5.196 125.196 119.950 0.084 0.000 2.506 37 F HA 0.386 4.913 4.527 0.000 0.000 0.371 37 F C -0.473 175.441 175.800 0.191 0.000 1.078 37 F CA -0.628 57.435 58.000 0.106 0.000 1.195 37 F CB -0.027 39.013 39.000 0.066 0.000 1.099 37 F HN 0.574 nan 8.300 nan 0.000 0.548 38 Y N 4.637 124.536 120.300 -0.669 0.000 2.252 38 Y HA 0.199 4.750 4.550 0.001 0.000 0.318 38 Y C -0.241 175.399 175.900 -0.433 0.000 1.220 38 Y CA -0.667 57.186 58.100 -0.412 0.000 1.207 38 Y CB 0.827 39.203 38.460 -0.141 0.000 1.244 38 Y HN 0.477 nan 8.280 nan 0.000 0.404 39 S N 3.068 118.259 115.700 -0.848 0.000 2.470 39 S HA -0.062 4.408 4.470 0.000 0.000 0.225 39 S C 0.899 175.183 174.600 -0.527 0.000 1.006 39 S CA 0.552 58.402 58.200 -0.584 0.000 0.934 39 S CB -0.139 62.840 63.200 -0.367 0.000 0.778 39 S HN 0.736 nan 8.310 nan 0.000 0.517 40 N N 1.665 119.811 118.700 -0.924 0.000 3.243 40 N HA 0.074 4.814 4.740 0.000 0.000 0.310 40 N C 0.660 176.002 175.510 -0.280 0.000 1.313 40 N CA -0.071 52.656 53.050 -0.539 0.000 1.204 40 N CB 0.030 38.252 38.487 -0.441 0.000 1.483 40 N HN 0.300 nan 8.380 nan 0.000 0.553 41 K N 0.388 120.732 120.400 -0.093 0.000 2.288 41 K HA -0.142 4.178 4.320 0.000 0.000 0.201 41 K C 1.697 178.393 176.600 0.160 0.000 1.048 41 K CA 0.858 57.212 56.287 0.111 0.000 0.956 41 K CB 0.145 32.712 32.500 0.111 0.000 0.746 41 K HN 0.564 nan 8.250 nan 0.000 0.461 42 E N 1.724 122.010 120.200 0.143 0.000 2.267 42 E HA -0.214 4.137 4.350 0.000 0.000 0.197 42 E C 1.789 178.248 176.600 -0.234 0.000 0.998 42 E CA 1.193 57.623 56.400 0.051 0.000 0.830 42 E CB -0.698 29.134 29.700 0.221 0.000 0.751 42 E HN 0.436 nan 8.360 nan 0.000 0.491 43 I N 0.468 120.930 120.570 -0.180 0.000 2.657 43 I HA -0.193 3.978 4.170 0.000 0.000 0.261 43 I C 2.302 178.255 176.117 -0.274 0.000 1.212 43 I CA 1.029 62.143 61.300 -0.311 0.000 1.453 43 I CB -1.098 36.797 38.000 -0.176 0.000 1.092 43 I HN 0.201 nan 8.210 nan 0.000 0.452 44 F N 0.885 120.717 119.950 -0.197 0.000 2.120 44 F HA -0.201 4.326 4.527 0.000 0.000 0.300 44 F C 1.979 177.660 175.800 -0.198 0.000 1.095 44 F CA 1.626 59.501 58.000 -0.208 0.000 1.249 44 F CB -1.213 37.629 39.000 -0.264 0.000 0.995 44 F HN 0.197 nan 8.300 nan 0.000 0.480 45 L N 1.252 121.574 121.223 -1.503 0.000 2.056 45 L HA -0.051 4.289 4.340 0.000 0.000 0.207 45 L C 2.802 179.403 176.870 -0.448 0.000 1.078 45 L CA 1.865 56.067 54.840 -1.063 0.000 0.749 45 L CB -1.054 40.349 42.059 -1.093 0.000 0.901 45 L HN 0.349 nan 8.230 nan 0.000 0.433 46 R N -0.687 119.586 120.500 -0.378 0.000 2.091 46 R HA -0.175 4.165 4.340 0.000 0.000 0.238 46 R C 1.952 178.163 176.300 -0.149 0.000 1.136 46 R CA 1.631 57.610 56.100 -0.203 0.000 0.959 46 R CB -0.158 30.014 30.300 -0.214 0.000 0.856 46 R HN 0.382 nan 8.270 nan 0.000 0.437 47 E N 0.871 120.974 120.200 -0.162 0.000 2.072 47 E HA -0.160 4.190 4.350 0.000 0.000 0.191 47 E C 2.166 178.723 176.600 -0.071 0.000 0.985 47 E CA 1.041 57.382 56.400 -0.099 0.000 0.801 47 E CB -0.242 29.405 29.700 -0.088 0.000 0.750 47 E HN 0.437 nan 8.360 nan 0.000 0.452 48 L N 0.407 121.582 121.223 -0.081 0.000 2.056 48 L HA -0.111 4.229 4.340 0.000 0.000 0.207 48 L C 2.582 179.422 176.870 -0.049 0.000 1.078 48 L CA 0.835 55.650 54.840 -0.041 0.000 0.749 48 L CB -0.442 41.603 42.059 -0.023 0.000 0.901 48 L HN 0.068 nan 8.230 nan 0.000 0.433 49 I N -0.607 119.920 120.570 -0.071 0.000 2.226 49 I HA -0.282 3.888 4.170 0.000 0.000 0.245 49 I C 2.621 178.727 176.117 -0.019 0.000 1.100 49 I CA 1.176 62.449 61.300 -0.046 0.000 1.374 49 I CB -0.233 37.736 38.000 -0.053 0.000 1.057 49 I HN 0.181 nan 8.210 nan 0.000 0.413 50 S N 0.537 116.222 115.700 -0.025 0.000 2.382 50 S HA -0.165 4.305 4.470 0.000 0.000 0.228 50 S C 1.658 176.250 174.600 -0.015 0.000 1.027 50 S CA 1.475 59.670 58.200 -0.007 0.000 0.991 50 S CB -0.562 62.629 63.200 -0.016 0.000 0.823 50 S HN 0.500 nan 8.310 nan 0.000 0.469 51 N N 0.950 119.633 118.700 -0.030 0.000 2.104 51 N HA -0.080 4.661 4.740 0.000 0.000 0.190 51 N C 1.819 177.298 175.510 -0.051 0.000 1.024 51 N CA 1.355 54.380 53.050 -0.041 0.000 0.853 51 N CB -0.139 38.323 38.487 -0.043 0.000 1.008 51 N HN 0.216 nan 8.380 nan 0.000 0.424 52 S N 0.121 115.791 115.700 -0.050 0.000 2.356 52 S HA -0.145 4.325 4.470 0.000 0.000 0.223 52 S C 2.063 176.605 174.600 -0.098 0.000 1.032 52 S CA 0.895 59.052 58.200 -0.072 0.000 1.005 52 S CB -0.333 62.831 63.200 -0.059 0.000 0.867 52 S HN 0.303 nan 8.310 nan 0.000 0.449 53 S N 1.286 116.964 115.700 -0.037 0.000 2.370 53 S HA -0.176 4.294 4.470 0.000 0.000 0.226 53 S C 1.468 176.077 174.600 0.015 0.000 1.033 53 S CA 1.544 59.762 58.200 0.030 0.000 1.011 53 S CB -0.590 62.703 63.200 0.155 0.000 0.852 53 S HN 0.403 nan 8.310 nan 0.000 0.457 54 D N 1.365 121.766 120.400 0.001 0.000 2.117 54 D HA -0.008 4.633 4.640 0.000 0.000 0.197 54 D C 2.199 178.482 176.300 -0.029 0.000 0.987 54 D CA 1.354 55.352 54.000 -0.003 0.000 0.829 54 D CB -0.687 40.104 40.800 -0.016 0.000 0.961 54 D HN 0.496 nan 8.370 nan 0.000 0.460 55 A N 0.362 123.143 122.820 -0.065 0.000 1.969 55 A HA -0.081 4.240 4.320 0.000 0.000 0.218 55 A C 2.349 179.866 177.584 -0.111 0.000 1.169 55 A CA 0.776 52.769 52.037 -0.074 0.000 0.635 55 A CB -0.655 18.294 19.000 -0.084 0.000 0.810 55 A HN 0.192 nan 8.150 nan 0.000 0.445 56 L N -0.548 120.545 121.223 -0.216 0.000 2.056 56 L HA -0.165 4.175 4.340 0.000 0.000 0.207 56 L C 2.049 178.824 176.870 -0.158 0.000 1.078 56 L CA 1.284 55.901 54.840 -0.371 0.000 0.749 56 L CB -0.593 40.852 42.059 -1.024 0.000 0.901 56 L HN 0.264 nan 8.230 nan 0.000 0.433 57 D N 0.094 120.491 120.400 -0.006 0.000 2.123 57 D HA -0.223 4.417 4.640 0.000 0.000 0.196 57 D C 2.089 178.455 176.300 0.110 0.000 0.992 57 D CA 1.229 55.311 54.000 0.136 0.000 0.833 57 D CB -0.025 40.844 40.800 0.115 0.000 0.954 57 D HN 0.091 nan 8.370 nan 0.000 0.455 58 K N 0.654 121.093 120.400 0.065 0.000 2.025 58 K HA -0.091 4.229 4.320 0.000 0.000 0.207 58 K C 1.978 178.631 176.600 0.088 0.000 1.049 58 K CA 0.588 56.935 56.287 0.100 0.000 0.933 58 K CB -0.641 31.892 32.500 0.055 0.000 0.714 58 K HN 0.050 nan 8.250 nan 0.000 0.438 59 I N 1.097 121.674 120.570 0.012 0.000 2.252 59 I HA -0.168 4.002 4.170 0.000 0.000 0.245 59 I C 2.335 178.459 176.117 0.011 0.000 1.102 59 I CA 1.293 62.580 61.300 -0.022 0.000 1.385 59 I CB -0.387 37.568 38.000 -0.075 0.000 1.064 59 I HN 0.208 nan 8.210 nan 0.000 0.414 60 R N -0.516 120.016 120.500 0.054 0.000 2.083 60 R HA -0.275 4.066 4.340 0.000 0.000 0.237 60 R C 2.462 178.837 176.300 0.126 0.000 1.137 60 R CA 2.265 58.423 56.100 0.096 0.000 0.951 60 R CB -0.948 29.452 30.300 0.166 0.000 0.851 60 R HN 0.468 nan 8.270 nan 0.000 0.434 61 Y N 2.016 122.329 120.300 0.020 0.000 2.114 61 Y HA -0.183 4.368 4.550 0.000 0.000 0.284 61 Y C 2.155 178.058 175.900 0.004 0.000 1.143 61 Y CA 1.780 59.888 58.100 0.014 0.000 1.135 61 Y CB -0.326 38.143 38.460 0.015 0.000 0.980 61 Y HN 0.094 nan 8.280 nan 0.000 0.499 62 E N -0.054 120.049 120.200 -0.161 0.000 2.153 62 E HA -0.174 4.176 4.350 0.000 0.000 0.194 62 E C 2.404 178.894 176.600 -0.182 0.000 0.988 62 E CA 1.422 57.666 56.400 -0.260 0.000 0.811 62 E CB -0.658 28.971 29.700 -0.119 0.000 0.746 62 E HN 0.617 nan 8.360 nan 0.000 0.466 63 S N 0.443 116.083 115.700 -0.099 0.000 2.481 63 S HA -0.027 4.443 4.470 0.000 0.000 0.231 63 S C 2.135 176.696 174.600 -0.065 0.000 0.996 63 S CA 0.294 58.453 58.200 -0.069 0.000 0.942 63 S CB -0.416 62.761 63.200 -0.039 0.000 0.768 63 S HN 0.163 nan 8.310 nan 0.000 0.520 64 L N 1.776 122.953 121.223 -0.076 0.000 2.046 64 L HA -0.077 4.263 4.340 0.000 0.000 0.208 64 L C 3.076 179.903 176.870 -0.073 0.000 1.077 64 L CA 1.734 56.543 54.840 -0.053 0.000 0.747 64 L CB -1.169 40.876 42.059 -0.022 0.000 0.896 64 L HN 0.613 nan 8.230 nan 0.000 0.432 65 T N -5.321 109.158 114.554 -0.125 0.000 3.037 65 T HA 0.002 4.352 4.350 0.000 0.000 0.251 65 T C 0.436 175.088 174.700 -0.080 0.000 1.079 65 T CA 0.033 62.072 62.100 -0.102 0.000 1.067 65 T CB 0.166 68.954 68.868 -0.134 0.000 0.948 65 T HN 0.063 nan 8.240 nan 0.000 0.496 66 D N 1.426 121.775 120.400 -0.084 0.000 2.364 66 D HA 0.371 5.011 4.640 0.000 0.000 0.251 66 D C -2.384 173.884 176.300 -0.053 0.000 1.282 66 D CA -2.375 51.588 54.000 -0.061 0.000 0.927 66 D CB 1.803 42.567 40.800 -0.060 0.000 1.267 66 D HN -0.103 nan 8.370 nan 0.000 0.531 67 P HA -0.133 nan 4.420 nan 0.000 0.221 67 P C 1.406 178.686 177.300 -0.033 0.000 1.145 67 P CA 0.931 64.010 63.100 -0.034 0.000 0.795 67 P CB 0.191 31.875 31.700 -0.025 0.000 0.775 68 S N -0.253 115.428 115.700 -0.032 0.000 2.442 68 S HA -0.135 4.335 4.470 0.000 0.000 0.236 68 S C 1.717 176.296 174.600 -0.036 0.000 1.007 68 S CA 0.818 59.001 58.200 -0.029 0.000 0.965 68 S CB -0.927 62.259 63.200 -0.023 0.000 0.773 68 S HN 0.175 nan 8.310 nan 0.000 0.504 69 K N 0.867 121.240 120.400 -0.046 0.000 2.281 69 K HA 0.053 4.373 4.320 0.000 0.000 0.203 69 K C 1.384 177.946 176.600 -0.064 0.000 1.046 69 K CA 1.041 57.292 56.287 -0.061 0.000 0.938 69 K CB -0.418 32.038 32.500 -0.073 0.000 0.737 69 K HN 0.481 nan 8.250 nan 0.000 0.458 70 L N 0.553 121.746 121.223 -0.050 0.000 2.592 70 L HA 0.005 4.345 4.340 0.000 0.000 0.227 70 L C 0.847 177.693 176.870 -0.039 0.000 1.127 70 L CA -0.088 54.723 54.840 -0.047 0.000 0.884 70 L CB -0.045 41.990 42.059 -0.040 0.000 1.065 70 L HN -0.015 nan 8.230 nan 0.000 0.457 71 D N 0.328 120.708 120.400 -0.034 0.000 2.221 71 D HA -0.155 4.486 4.640 0.000 0.000 0.204 71 D C 2.094 178.379 176.300 -0.026 0.000 0.982 71 D CA 1.532 55.517 54.000 -0.026 0.000 0.857 71 D CB 0.068 40.856 40.800 -0.021 0.000 0.934 71 D HN 0.320 nan 8.370 nan 0.000 0.475 72 S N -0.889 114.791 115.700 -0.034 0.000 2.631 72 S HA 0.408 4.878 4.470 0.000 0.000 0.217 72 S C 0.920 175.500 174.600 -0.033 0.000 0.958 72 S CA 0.086 58.267 58.200 -0.031 0.000 0.920 72 S CB 0.411 63.587 63.200 -0.039 0.000 0.776 72 S HN 0.275 nan 8.310 nan 0.000 0.517 73 G N 0.634 109.411 108.800 -0.038 0.000 2.542 73 G HA2 0.086 4.046 3.960 0.000 0.000 0.391 73 G HA3 0.086 4.046 3.960 0.000 0.000 0.391 73 G C -0.261 174.603 174.900 -0.061 0.000 1.551 73 G CA -0.855 44.218 45.100 -0.045 0.000 0.946 73 G HN 0.091 nan 8.290 nan 0.000 0.662 74 K N 0.121 120.485 120.400 -0.060 0.000 2.262 74 K HA 0.086 4.407 4.320 0.000 0.000 0.200 74 K C 0.922 177.470 176.600 -0.086 0.000 1.049 74 K CA 0.447 56.699 56.287 -0.058 0.000 0.979 74 K CB 0.300 32.777 32.500 -0.039 0.000 0.773 74 K HN 0.622 nan 8.250 nan 0.000 0.474 75 E N 1.519 121.634 120.200 -0.141 0.000 2.324 75 E HA 0.066 4.416 4.350 0.000 0.000 0.271 75 E C -0.744 175.664 176.600 -0.321 0.000 1.028 75 E CA 0.085 56.334 56.400 -0.252 0.000 0.890 75 E CB 0.642 30.089 29.700 -0.422 0.000 1.004 75 E HN 0.110 nan 8.360 nan 0.000 0.431 76 L N 5.830 126.935 121.223 -0.197 0.000 2.301 76 L HA 0.412 4.752 4.340 0.000 0.000 0.278 76 L C 0.009 176.894 176.870 0.025 0.000 1.022 76 L CA -0.421 54.354 54.840 -0.108 0.000 0.854 76 L CB -0.009 42.063 42.059 0.023 0.000 1.226 76 L HN 0.663 nan 8.230 nan 0.000 0.429 77 H N 2.056 121.119 119.070 -0.012 0.000 2.948 77 H HA 0.693 5.249 4.556 0.001 0.000 0.315 77 H C -1.413 173.910 175.328 -0.008 0.000 1.360 77 H CA -1.238 54.836 56.048 0.043 0.000 1.125 77 H CB 2.089 31.897 29.762 0.077 0.000 1.844 77 H HN 0.266 nan 8.280 nan 0.000 0.529 78 I N 1.345 121.991 120.570 0.127 0.000 2.466 78 I HA 0.257 4.428 4.170 0.000 0.000 0.289 78 I C -0.993 175.057 176.117 -0.112 0.000 1.026 78 I CA -0.486 60.807 61.300 -0.011 0.000 1.078 78 I CB 1.975 39.982 38.000 0.011 0.000 1.249 78 I HN 0.526 nan 8.210 nan 0.000 0.429 79 N N 6.574 125.162 118.700 -0.186 0.000 2.362 79 N HA 0.653 5.393 4.740 0.000 0.000 0.298 79 N C -1.365 173.967 175.510 -0.297 0.000 1.048 79 N CA -0.760 52.133 53.050 -0.263 0.000 0.858 79 N CB 2.183 40.415 38.487 -0.425 0.000 1.218 79 N HN 0.344 nan 8.380 nan 0.000 0.488 80 L N 3.255 124.316 121.223 -0.269 0.000 2.305 80 L HA 0.554 4.894 4.340 0.000 0.000 0.284 80 L C -0.770 175.921 176.870 -0.298 0.000 1.013 80 L CA -0.584 54.129 54.840 -0.210 0.000 0.819 80 L CB 1.097 43.108 42.059 -0.080 0.000 1.227 80 L HN 0.453 nan 8.230 nan 0.000 0.417 81 I N 5.279 125.667 120.570 -0.303 0.000 2.464 81 I HA 0.320 4.490 4.170 0.000 0.000 0.277 81 I C -2.312 173.748 176.117 -0.096 0.000 1.040 81 I CA -1.759 59.378 61.300 -0.272 0.000 1.153 81 I CB 1.673 39.430 38.000 -0.406 0.000 1.274 81 I HN 0.319 nan 8.210 nan 0.000 0.469 82 P HA 0.191 nan 4.420 nan 0.000 0.284 82 P C -0.991 176.320 177.300 0.017 0.000 1.253 82 P CA -0.450 62.656 63.100 0.010 0.000 0.800 82 P CB 1.341 33.064 31.700 0.039 0.000 0.961 83 N N 2.506 121.212 118.700 0.010 0.000 2.581 83 N HA 0.106 4.847 4.740 0.000 0.000 0.279 83 N C 0.554 176.075 175.510 0.018 0.000 1.124 83 N CA -0.326 52.735 53.050 0.017 0.000 0.833 83 N CB 1.045 39.539 38.487 0.011 0.000 1.338 83 N HN 0.161 nan 8.380 nan 0.000 0.533 84 K N 1.232 121.646 120.400 0.023 0.000 2.148 84 K HA -0.132 4.188 4.320 0.000 0.000 0.204 84 K C 1.481 178.095 176.600 0.022 0.000 1.050 84 K CA 0.998 57.298 56.287 0.021 0.000 0.942 84 K CB 0.319 32.831 32.500 0.020 0.000 0.724 84 K HN 0.568 nan 8.250 nan 0.000 0.446 85 Q N 0.967 120.782 119.800 0.024 0.000 2.046 85 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 85 Q C 0.840 176.858 176.000 0.030 0.000 0.975 85 Q CA 1.657 57.475 55.803 0.025 0.000 0.836 85 Q CB 0.197 28.951 28.738 0.026 0.000 0.896 85 Q HN 0.240 nan 8.270 nan 0.000 0.428 86 D N -0.176 120.243 120.400 0.032 0.000 2.348 86 D HA -0.015 4.626 4.640 0.000 0.000 0.211 86 D C 0.075 176.403 176.300 0.046 0.000 0.998 86 D CA 0.196 54.222 54.000 0.043 0.000 0.873 86 D CB -0.021 40.802 40.800 0.039 0.000 0.925 86 D HN 0.179 nan 8.370 nan 0.000 0.524 87 R N 0.918 121.435 120.500 0.029 0.000 3.267 87 R HA -0.162 4.179 4.340 0.000 0.000 0.254 87 R C -1.001 175.301 176.300 0.003 0.000 0.993 87 R CA 0.899 57.014 56.100 0.024 0.000 0.670 87 R CB -2.202 28.120 30.300 0.037 0.000 1.125 87 R HN 0.328 nan 8.270 nan 0.000 0.434 88 T N -1.715 112.822 114.554 -0.029 0.000 2.893 88 T HA 0.644 4.994 4.350 0.000 0.000 0.291 88 T C -0.479 174.178 174.700 -0.071 0.000 1.028 88 T CA -1.132 60.907 62.100 -0.102 0.000 0.995 88 T CB 2.309 71.071 68.868 -0.177 0.000 1.051 88 T HN 0.172 nan 8.240 nan 0.000 0.470 89 L N 2.028 123.199 121.223 -0.086 0.000 2.325 89 L HA 0.693 5.033 4.340 0.000 0.000 0.281 89 L C -0.599 176.225 176.870 -0.077 0.000 1.004 89 L CA -0.040 54.774 54.840 -0.043 0.000 0.823 89 L CB 1.881 43.959 42.059 0.033 0.000 1.236 89 L HN 0.950 nan 8.230 nan 0.000 0.415 90 T N 6.212 120.712 114.554 -0.091 0.000 2.779 90 T HA 0.626 4.977 4.350 0.000 0.000 0.280 90 T C -0.469 174.159 174.700 -0.119 0.000 0.987 90 T CA -0.082 61.954 62.100 -0.107 0.000 0.966 90 T CB 0.909 69.702 68.868 -0.124 0.000 0.933 90 T HN 0.323 nan 8.240 nan 0.000 0.442 91 I N 3.609 124.129 120.570 -0.084 0.000 2.330 91 I HA 0.402 4.572 4.170 0.000 0.000 0.289 91 I C -0.329 175.734 176.117 -0.089 0.000 1.001 91 I CA -0.555 60.693 61.300 -0.087 0.000 1.193 91 I CB 1.416 39.388 38.000 -0.046 0.000 1.345 91 I HN 0.317 nan 8.210 nan 0.000 0.461 92 V N 5.565 125.405 119.914 -0.123 0.000 2.495 92 V HA 0.635 4.756 4.120 0.000 0.000 0.298 92 V C -0.613 175.441 176.094 -0.067 0.000 1.031 92 V CA -0.604 61.637 62.300 -0.097 0.000 0.871 92 V CB 1.790 33.533 31.823 -0.134 0.000 0.988 92 V HN 0.870 nan 8.190 nan 0.000 0.432 93 D N 1.257 121.638 120.400 -0.032 0.000 2.531 93 D HA 0.524 5.164 4.640 0.000 0.000 0.244 93 D C 0.195 176.506 176.300 0.018 0.000 1.090 93 D CA -0.373 53.625 54.000 -0.005 0.000 0.989 93 D CB 1.989 42.757 40.800 -0.054 0.000 1.433 93 D HN 0.504 nan 8.370 nan 0.000 0.492 94 T N -2.110 112.462 114.554 0.030 0.000 3.258 94 T HA 0.513 4.864 4.350 0.000 0.000 0.259 94 T C 0.918 175.566 174.700 -0.087 0.000 0.963 94 T CA -0.485 61.605 62.100 -0.017 0.000 0.919 94 T CB -0.385 68.468 68.868 -0.024 0.000 1.110 94 T HN 0.551 nan 8.240 nan 0.000 0.550 95 G N 0.921 109.659 108.800 -0.104 0.000 2.525 95 G HA2 0.412 4.373 3.960 0.000 0.000 0.276 95 G HA3 0.412 4.373 3.960 0.000 0.000 0.276 95 G C 0.829 175.667 174.900 -0.104 0.000 1.388 95 G CA -0.693 44.331 45.100 -0.128 0.000 1.050 95 G HN 0.423 nan 8.290 nan 0.000 0.520 96 I N -0.126 120.386 120.570 -0.096 0.000 2.567 96 I HA 0.128 4.298 4.170 0.000 0.000 0.257 96 I C 1.543 177.595 176.117 -0.107 0.000 1.184 96 I CA 1.571 62.797 61.300 -0.125 0.000 1.451 96 I CB -0.557 37.402 38.000 -0.069 0.000 1.089 96 I HN 0.988 nan 8.210 nan 0.000 0.441 97 G N 0.814 109.598 108.800 -0.027 0.000 2.750 97 G HA2 -0.282 3.678 3.960 0.000 0.000 0.228 97 G HA3 -0.282 3.678 3.960 0.000 0.000 0.228 97 G C -0.367 174.619 174.900 0.143 0.000 1.367 97 G CA -0.078 45.042 45.100 0.033 0.000 0.871 97 G HN 0.243 nan 8.290 nan 0.000 0.560 98 M N 1.102 120.776 119.600 0.123 0.000 2.327 98 M HA 0.427 4.907 4.480 0.000 0.000 0.298 98 M C 0.799 177.116 176.300 0.029 0.000 1.065 98 M CA -0.321 55.003 55.300 0.040 0.000 0.916 98 M CB 2.465 35.021 32.600 -0.075 0.000 1.630 98 M HN 1.099 nan 8.290 nan 0.000 0.442 99 T N -1.413 113.064 114.554 -0.128 0.000 2.726 99 T HA 0.197 4.547 4.350 0.000 0.000 0.294 99 T C 1.050 175.654 174.700 -0.161 0.000 1.013 99 T CA -0.384 61.639 62.100 -0.128 0.000 0.996 99 T CB 1.170 69.889 68.868 -0.248 0.000 1.016 99 T HN 0.816 nan 8.240 nan 0.000 0.529 100 K N 0.283 120.530 120.400 -0.254 0.000 2.044 100 K HA -0.162 4.158 4.320 0.000 0.000 0.210 100 K C 2.499 178.917 176.600 -0.303 0.000 1.049 100 K CA 1.484 57.456 56.287 -0.526 0.000 0.927 100 K CB -0.912 31.174 32.500 -0.691 0.000 0.713 100 K HN 0.739 nan 8.250 nan 0.000 0.443 101 A N 1.544 124.242 122.820 -0.202 0.000 1.902 101 A HA -0.193 4.128 4.320 0.000 0.000 0.217 101 A C 1.664 179.156 177.584 -0.154 0.000 1.181 101 A CA 1.991 53.938 52.037 -0.150 0.000 0.623 101 A CB -0.521 18.414 19.000 -0.108 0.000 0.818 101 A HN 0.384 nan 8.150 nan 0.000 0.443 102 D N 0.091 120.391 120.400 -0.167 0.000 2.104 102 D HA -0.138 4.502 4.640 0.000 0.000 0.194 102 D C 1.965 178.145 176.300 -0.199 0.000 0.994 102 D CA 0.992 54.895 54.000 -0.162 0.000 0.830 102 D CB -0.437 40.270 40.800 -0.155 0.000 0.959 102 D HN 0.428 nan 8.370 nan 0.000 0.452 103 L N 0.476 121.565 121.223 -0.224 0.000 1.989 103 L HA -0.192 4.148 4.340 0.000 0.000 0.211 103 L C 2.566 179.265 176.870 -0.284 0.000 1.071 103 L CA 1.014 55.685 54.840 -0.281 0.000 0.749 103 L CB -0.278 41.663 42.059 -0.197 0.000 0.890 103 L HN 0.039 nan 8.230 nan 0.000 0.431 104 I N -0.445 119.993 120.570 -0.220 0.000 2.202 104 I HA -0.292 3.878 4.170 0.000 0.000 0.242 104 I C 2.216 178.255 176.117 -0.131 0.000 1.091 104 I CA 1.107 62.287 61.300 -0.200 0.000 1.368 104 I CB -0.428 37.404 38.000 -0.280 0.000 1.058 104 I HN 0.364 nan 8.210 nan 0.000 0.410 105 N N 1.038 119.669 118.700 -0.115 0.000 2.106 105 N HA -0.130 4.610 4.740 0.000 0.000 0.188 105 N C 1.541 177.010 175.510 -0.068 0.000 1.029 105 N CA 1.243 54.256 53.050 -0.062 0.000 0.848 105 N CB -0.580 37.872 38.487 -0.058 0.000 1.007 105 N HN 0.351 nan 8.380 nan 0.000 0.423 106 N N 0.379 118.997 118.700 -0.137 0.000 2.396 106 N HA -0.021 4.719 4.740 0.000 0.000 0.180 106 N C 1.151 176.538 175.510 -0.205 0.000 1.028 106 N CA 0.510 53.465 53.050 -0.158 0.000 0.893 106 N CB 0.104 38.470 38.487 -0.200 0.000 0.967 106 N HN 0.158 nan 8.380 nan 0.000 0.440 107 L N -1.114 119.924 121.223 -0.308 0.000 2.609 107 L HA 0.291 4.631 4.340 0.000 0.000 0.230 107 L C 2.009 178.949 176.870 0.117 0.000 1.087 107 L CA 0.521 55.171 54.840 -0.317 0.000 0.874 107 L CB -0.006 41.445 42.059 -1.013 0.000 1.114 107 L HN 0.036 nan 8.230 nan 0.000 0.488 108 G N -1.560 107.245 108.800 0.008 0.000 2.921 108 G HA2 0.171 4.131 3.960 0.000 0.000 0.213 108 G HA3 0.171 4.131 3.960 0.000 0.000 0.213 108 G C 0.566 175.678 174.900 0.354 0.000 1.143 108 G CA 0.862 46.100 45.100 0.231 0.000 0.764 108 G HN 0.323 nan 8.290 nan 0.000 0.542 109 T N -2.266 112.414 114.554 0.210 0.000 2.887 109 T HA 0.426 4.776 4.350 0.000 0.000 0.292 109 T C 1.370 176.146 174.700 0.126 0.000 1.087 109 T CA -0.154 62.043 62.100 0.162 0.000 1.009 109 T CB 1.800 70.734 68.868 0.112 0.000 1.203 109 T HN 0.281 nan 8.240 nan 0.000 0.518 110 I N 1.518 122.143 120.570 0.093 0.000 2.315 110 I HA 0.320 4.490 4.170 0.000 0.000 0.248 110 I C 1.732 177.892 176.117 0.070 0.000 1.117 110 I CA 1.742 63.088 61.300 0.077 0.000 1.404 110 I CB -1.229 36.805 38.000 0.056 0.000 1.071 110 I HN 1.296 nan 8.210 nan 0.000 0.419 111 A N 0.974 123.827 122.820 0.055 0.000 5.382 111 A HA -0.420 3.901 4.320 0.000 0.000 0.307 111 A C 1.461 179.065 177.584 0.035 0.000 1.937 111 A CA 2.007 54.066 52.037 0.036 0.000 0.715 111 A CB -1.992 17.021 19.000 0.022 0.000 1.293 111 A HN 0.574 nan 8.150 nan 0.000 0.374 112 K N 0.970 121.386 120.400 0.027 0.000 2.458 112 K HA 0.222 4.542 4.320 0.000 0.000 0.194 112 K C 0.878 177.503 176.600 0.042 0.000 1.024 112 K CA 0.666 56.969 56.287 0.027 0.000 1.108 112 K CB -0.064 32.444 32.500 0.012 0.000 0.846 112 K HN 0.830 nan 8.250 nan 0.000 0.518 113 S N -0.505 115.231 115.700 0.059 0.000 2.614 113 S HA 0.177 4.647 4.470 0.000 0.000 0.265 113 S C 0.985 175.648 174.600 0.105 0.000 1.303 113 S CA -0.542 57.709 58.200 0.085 0.000 1.000 113 S CB 1.394 64.660 63.200 0.111 0.000 0.935 113 S HN 0.212 nan 8.310 nan 0.000 0.551 114 G N 0.588 109.481 108.800 0.155 0.000 3.678 114 G HA2 0.279 4.239 3.960 0.000 0.000 0.287 114 G HA3 0.279 4.239 3.960 0.000 0.000 0.287 114 G C 0.762 175.780 174.900 0.197 0.000 1.280 114 G CA -0.178 45.055 45.100 0.223 0.000 1.118 114 G HN 0.756 nan 8.290 nan 0.000 0.563 115 T N 1.043 115.674 114.554 0.129 0.000 2.620 115 T HA -0.223 4.127 4.350 0.000 0.000 0.267 115 T C 2.435 177.165 174.700 0.050 0.000 1.044 115 T CA 1.595 63.749 62.100 0.090 0.000 1.161 115 T CB -0.076 68.815 68.868 0.039 0.000 0.862 115 T HN 0.402 nan 8.240 nan 0.000 0.438 116 K N 0.916 121.338 120.400 0.035 0.000 2.057 116 K HA 0.051 4.371 4.320 0.000 0.000 0.207 116 K C 2.731 179.317 176.600 -0.024 0.000 1.049 116 K CA 1.183 57.470 56.287 -0.001 0.000 0.931 116 K CB -0.335 32.173 32.500 0.013 0.000 0.714 116 K HN 0.324 nan 8.250 nan 0.000 0.440 117 A N 1.398 124.235 122.820 0.029 0.000 1.902 117 A HA -0.185 4.136 4.320 0.000 0.000 0.217 117 A C 1.996 179.423 177.584 -0.261 0.000 1.181 117 A CA 1.185 53.239 52.037 0.028 0.000 0.623 117 A CB -0.664 18.496 19.000 0.266 0.000 0.818 117 A HN 0.323 nan 8.150 nan 0.000 0.443 118 F N 0.564 120.113 119.950 -0.668 0.000 2.102 118 F HA -0.174 4.353 4.527 0.000 0.000 0.298 118 F C 2.328 177.802 175.800 -0.543 0.000 1.105 118 F CA 1.871 59.216 58.000 -1.092 0.000 1.239 118 F CB -0.380 38.182 39.000 -0.730 0.000 0.991 118 F HN 0.140 nan 8.300 nan 0.000 0.474 119 M N -0.258 119.091 119.600 -0.418 0.000 2.175 119 M HA -0.188 4.292 4.480 0.000 0.000 0.264 119 M C 2.031 178.136 176.300 -0.325 0.000 1.063 119 M CA 1.734 56.783 55.300 -0.417 0.000 1.119 119 M CB -0.848 31.614 32.600 -0.230 0.000 1.377 119 M HN 0.210 nan 8.290 nan 0.000 0.415 120 E N 0.709 120.772 120.200 -0.229 0.000 2.072 120 E HA -0.130 4.220 4.350 0.000 0.000 0.191 120 E C 2.136 178.635 176.600 -0.169 0.000 0.985 120 E CA 1.234 57.541 56.400 -0.155 0.000 0.801 120 E CB -0.144 29.505 29.700 -0.086 0.000 0.750 120 E HN 0.495 nan 8.360 nan 0.000 0.452 121 A N 1.195 123.878 122.820 -0.229 0.000 1.902 121 A HA -0.155 4.165 4.320 0.000 0.000 0.217 121 A C 2.170 179.640 177.584 -0.190 0.000 1.181 121 A CA 1.013 52.955 52.037 -0.158 0.000 0.623 121 A CB -0.620 18.294 19.000 -0.145 0.000 0.818 121 A HN 0.145 nan 8.150 nan 0.000 0.443 122 L N -0.543 120.466 121.223 -0.356 0.000 2.191 122 L HA -0.233 4.107 4.340 0.000 0.000 0.212 122 L C 2.645 179.400 176.870 -0.192 0.000 1.103 122 L CA 1.251 55.895 54.840 -0.327 0.000 0.769 122 L CB -0.484 41.261 42.059 -0.523 0.000 0.908 122 L HN 0.529 nan 8.230 nan 0.000 0.438 123 Q N -0.388 119.311 119.800 -0.168 0.000 2.378 123 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 123 Q C 1.365 177.325 176.000 -0.067 0.000 0.954 123 Q CA 0.977 56.718 55.803 -0.105 0.000 0.901 123 Q CB 0.118 28.798 28.738 -0.097 0.000 0.981 123 Q HN 0.472 nan 8.270 nan 0.000 0.483 124 A N -0.162 122.621 122.820 -0.061 0.000 2.701 124 A HA 0.544 4.865 4.320 0.000 0.000 0.297 124 A C 1.001 178.581 177.584 -0.008 0.000 1.197 124 A CA 0.309 52.330 52.037 -0.027 0.000 0.963 124 A CB 0.179 19.169 19.000 -0.017 0.000 1.175 124 A HN 0.327 nan 8.150 nan 0.000 0.531 125 G N -1.409 107.383 108.800 -0.013 0.000 2.195 125 G HA2 0.118 4.078 3.960 0.000 0.000 0.224 125 G HA3 0.118 4.078 3.960 0.000 0.000 0.224 125 G C 0.620 175.535 174.900 0.025 0.000 0.990 125 G CA 0.102 45.208 45.100 0.010 0.000 0.639 125 G HN 1.676 nan 8.290 nan 0.000 0.514 126 A N 0.632 123.462 122.820 0.016 0.000 2.346 126 A HA 0.581 4.901 4.320 0.000 0.000 0.252 126 A C 0.448 178.047 177.584 0.026 0.000 1.089 126 A CA 0.631 52.703 52.037 0.058 0.000 0.797 126 A CB 0.290 19.346 19.000 0.094 0.000 1.047 126 A HN 0.878 nan 8.150 nan 0.000 0.494 127 D N -0.374 120.073 120.400 0.078 0.000 2.450 127 D HA 0.341 4.981 4.640 0.000 0.000 0.238 127 D C 0.659 176.978 176.300 0.032 0.000 1.020 127 D CA -0.613 53.406 54.000 0.032 0.000 1.010 127 D CB 1.124 41.986 40.800 0.105 0.000 1.342 127 D HN 0.312 nan 8.370 nan 0.000 0.530 128 I N 0.665 121.103 120.570 -0.221 0.000 2.335 128 I HA -0.304 3.866 4.170 0.000 0.000 0.251 128 I C 2.555 178.623 176.117 -0.082 0.000 1.129 128 I CA 1.624 62.787 61.300 -0.227 0.000 1.402 128 I CB -0.329 37.184 38.000 -0.811 0.000 1.069 128 I HN 0.477 nan 8.210 nan 0.000 0.424 129 S N 0.936 116.628 115.700 -0.013 0.000 2.440 129 S HA -0.177 4.293 4.470 0.000 0.000 0.238 129 S C 1.788 176.438 174.600 0.082 0.000 1.010 129 S CA 1.040 59.307 58.200 0.111 0.000 0.972 129 S CB -0.495 62.823 63.200 0.197 0.000 0.774 129 S HN 0.476 nan 8.310 nan 0.000 0.501 130 M N 0.608 120.298 119.600 0.150 0.000 2.618 130 M HA 0.326 4.807 4.480 0.000 0.000 0.240 130 M C 1.778 178.172 176.300 0.157 0.000 1.123 130 M CA 0.184 55.599 55.300 0.191 0.000 1.060 130 M CB -0.435 32.361 32.600 0.326 0.000 1.535 130 M HN 0.343 nan 8.290 nan 0.000 0.507 131 I N 0.785 121.306 120.570 -0.081 0.000 2.236 131 I HA -0.262 3.909 4.170 0.000 0.000 0.249 131 I C 2.162 178.127 176.117 -0.254 0.000 1.102 131 I CA 1.668 62.621 61.300 -0.579 0.000 1.365 131 I CB -0.138 37.542 38.000 -0.533 0.000 1.051 131 I HN 0.375 nan 8.210 nan 0.000 0.420 132 G N -0.524 108.197 108.800 -0.131 0.000 2.471 132 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 132 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 132 G C 1.436 176.258 174.900 -0.131 0.000 1.125 132 G CA 0.347 45.384 45.100 -0.104 0.000 0.775 132 G HN 0.519 nan 8.290 nan 0.000 0.548 133 Q N -0.906 118.773 119.800 -0.203 0.000 2.437 133 Q HA 0.022 4.363 4.340 0.000 0.000 0.210 133 Q C 0.786 176.415 176.000 -0.619 0.000 0.972 133 Q CA 0.597 56.129 55.803 -0.451 0.000 0.903 133 Q CB -0.041 28.288 28.738 -0.682 0.000 0.967 133 Q HN 0.639 nan 8.270 nan 0.000 0.486 134 F N -1.332 118.547 119.950 -0.118 0.000 2.698 134 F HA 0.328 4.856 4.527 0.000 0.000 0.304 134 F C 1.177 176.934 175.800 -0.071 0.000 1.108 134 F CA 0.030 57.981 58.000 -0.081 0.000 1.263 134 F CB 0.959 39.906 39.000 -0.089 0.000 1.013 134 F HN -0.007 nan 8.300 nan 0.000 0.532 135 G N 1.129 109.945 108.800 0.028 0.000 2.203 135 G HA2 -0.289 3.672 3.960 0.000 0.000 0.263 135 G HA3 -0.289 3.672 3.960 0.000 0.000 0.263 135 G C 0.546 175.482 174.900 0.061 0.000 1.012 135 G CA 0.714 45.829 45.100 0.025 0.000 0.749 135 G HN 0.653 nan 8.290 nan 0.000 0.512 136 V N -3.141 116.806 119.914 0.055 0.000 3.070 136 V HA 0.664 4.785 4.120 0.000 0.000 0.345 136 V C 1.980 178.138 176.094 0.106 0.000 1.403 136 V CA 0.945 63.343 62.300 0.163 0.000 1.155 136 V CB 0.031 31.967 31.823 0.188 0.000 1.140 136 V HN 0.719 nan 8.190 nan 0.000 0.505 137 G N 0.938 109.737 108.800 -0.002 0.000 2.475 137 G HA2 -0.322 3.639 3.960 0.000 0.000 0.220 137 G HA3 -0.322 3.639 3.960 0.000 0.000 0.220 137 G C 1.164 176.043 174.900 -0.036 0.000 1.125 137 G CA 1.383 46.459 45.100 -0.039 0.000 0.755 137 G HN 0.608 nan 8.290 nan 0.000 0.565 138 F N 1.160 120.992 119.950 -0.195 0.000 2.115 138 F HA -0.197 4.331 4.527 0.001 0.000 0.300 138 F C 2.282 177.925 175.800 -0.261 0.000 1.092 138 F CA 1.315 59.125 58.000 -0.318 0.000 1.245 138 F CB -0.401 38.261 39.000 -0.562 0.000 0.995 138 F HN 0.242 nan 8.300 nan 0.000 0.481 139 Y N 0.597 120.814 120.300 -0.139 0.000 2.497 139 Y HA -0.120 4.430 4.550 0.000 0.000 0.292 139 Y C 2.838 178.701 175.900 -0.062 0.000 1.137 139 Y CA 0.978 59.016 58.100 -0.104 0.000 1.285 139 Y CB -1.329 37.151 38.460 0.033 0.000 0.991 139 Y HN 0.246 nan 8.280 nan 0.000 0.556 140 S N -0.234 115.465 115.700 -0.002 0.000 2.469 140 S HA -0.194 4.277 4.470 0.000 0.000 0.238 140 S C 2.234 176.792 174.600 -0.070 0.000 0.998 140 S CA 0.602 58.806 58.200 0.008 0.000 0.957 140 S CB -0.610 62.597 63.200 0.011 0.000 0.764 140 S HN 0.395 nan 8.310 nan 0.000 0.514 141 A N 0.946 123.601 122.820 -0.276 0.000 1.986 141 A HA -0.073 4.247 4.320 0.000 0.000 0.220 141 A C 1.805 179.082 177.584 -0.512 0.000 1.171 141 A CA 1.458 53.220 52.037 -0.460 0.000 0.640 141 A CB -1.157 17.385 19.000 -0.764 0.000 0.811 141 A HN 0.678 nan 8.150 nan 0.000 0.451 142 Y N 0.002 120.197 120.300 -0.175 0.000 2.616 142 Y HA 0.057 4.607 4.550 0.000 0.000 0.296 142 Y C 1.881 177.737 175.900 -0.073 0.000 1.154 142 Y CA 0.448 58.494 58.100 -0.091 0.000 1.325 142 Y CB -0.456 37.987 38.460 -0.029 0.000 1.007 142 Y HN 0.215 nan 8.280 nan 0.000 0.542 143 L N -0.705 120.518 121.223 -0.001 0.000 2.079 143 L HA -0.189 4.152 4.340 0.000 0.000 0.210 143 L C 2.004 178.816 176.870 -0.096 0.000 1.081 143 L CA 1.562 56.399 54.840 -0.006 0.000 0.752 143 L CB -0.506 41.576 42.059 0.039 0.000 0.896 143 L HN 0.302 nan 8.230 nan 0.000 0.433 144 V N -5.154 114.592 119.914 -0.281 0.000 3.612 144 V HA 0.481 4.601 4.120 0.000 0.000 0.268 144 V C 0.722 176.659 176.094 -0.262 0.000 1.365 144 V CA 0.030 62.128 62.300 -0.337 0.000 1.044 144 V CB 0.060 31.430 31.823 -0.754 0.000 0.820 144 V HN 0.111 nan 8.190 nan 0.000 0.444 145 A N 1.464 124.114 122.820 -0.283 0.000 2.304 145 A HA 0.676 4.996 4.320 0.000 0.000 0.323 145 A C 0.884 178.432 177.584 -0.060 0.000 1.195 145 A CA 0.125 52.038 52.037 -0.207 0.000 0.826 145 A CB 1.136 19.938 19.000 -0.331 0.000 1.184 145 A HN 0.566 nan 8.150 nan 0.000 0.496 146 E N 1.732 121.953 120.200 0.034 0.000 2.230 146 E HA 0.048 4.399 4.350 0.000 0.000 0.192 146 E C 0.502 177.205 176.600 0.172 0.000 0.987 146 E CA 0.741 57.209 56.400 0.113 0.000 0.841 146 E CB 0.181 29.931 29.700 0.083 0.000 0.783 146 E HN 0.478 nan 8.360 nan 0.000 0.481 147 K N 0.647 121.133 120.400 0.143 0.000 2.498 147 K HA 0.411 4.731 4.320 0.000 0.000 0.254 147 K C -1.903 174.844 176.600 0.244 0.000 0.933 147 K CA -0.754 55.647 56.287 0.189 0.000 0.806 147 K CB 2.626 35.133 32.500 0.012 0.000 1.301 147 K HN -0.037 nan 8.250 nan 0.000 0.432 148 V N 2.474 122.563 119.914 0.292 0.000 2.540 148 V HA 0.428 4.548 4.120 0.000 0.000 0.302 148 V C -0.713 175.690 176.094 0.515 0.000 1.035 148 V CA -0.716 61.783 62.300 0.331 0.000 0.873 148 V CB 1.909 33.839 31.823 0.179 0.000 0.992 148 V HN 0.859 nan 8.190 nan 0.000 0.428 149 T N 4.030 118.856 114.554 0.452 0.000 2.779 149 T HA 0.585 4.935 4.350 0.000 0.000 0.280 149 T C -0.403 174.520 174.700 0.372 0.000 0.987 149 T CA -0.429 61.932 62.100 0.436 0.000 0.966 149 T CB 1.592 70.689 68.868 0.381 0.000 0.933 149 T HN 0.354 nan 8.240 nan 0.000 0.442 150 V N 5.268 125.444 119.914 0.437 0.000 2.334 150 V HA 0.417 4.537 4.120 0.000 0.000 0.281 150 V C -0.361 175.849 176.094 0.194 0.000 1.016 150 V CA -0.916 61.515 62.300 0.218 0.000 0.832 150 V CB 1.042 32.856 31.823 -0.016 0.000 0.999 150 V HN 0.738 nan 8.190 nan 0.000 0.439 151 I N 3.949 124.594 120.570 0.126 0.000 2.336 151 I HA 0.581 4.752 4.170 0.000 0.000 0.292 151 I C 0.226 176.388 176.117 0.074 0.000 0.991 151 I CA 0.129 61.498 61.300 0.114 0.000 1.227 151 I CB 1.443 39.497 38.000 0.089 0.000 1.366 151 I HN 0.612 nan 8.210 nan 0.000 0.466 152 T N 5.387 119.999 114.554 0.096 0.000 2.916 152 T HA 0.567 4.917 4.350 0.000 0.000 0.305 152 T C -1.117 173.646 174.700 0.105 0.000 1.119 152 T CA -0.634 61.510 62.100 0.073 0.000 1.008 152 T CB 1.772 70.663 68.868 0.039 0.000 1.129 152 T HN 0.572 nan 8.240 nan 0.000 0.480 153 K N 2.696 123.145 120.400 0.082 0.000 2.601 153 K HA 0.418 4.738 4.320 0.000 0.000 0.249 153 K C -1.526 175.131 176.600 0.094 0.000 0.966 153 K CA -0.719 55.621 56.287 0.088 0.000 0.827 153 K CB 0.693 33.219 32.500 0.044 0.000 1.178 153 K HN 0.696 nan 8.250 nan 0.000 0.437 154 H N 3.550 122.641 119.070 0.036 0.000 2.499 154 H HA 0.344 4.900 4.556 0.000 0.000 0.340 154 H C 0.170 175.509 175.328 0.019 0.000 1.148 154 H CA -0.288 55.771 56.048 0.018 0.000 1.215 154 H CB 1.580 31.353 29.762 0.019 0.000 1.529 154 H HN 0.666 nan 8.280 nan 0.000 0.510 155 N N 2.083 120.682 118.700 -0.168 0.000 2.192 155 N HA -0.154 4.587 4.740 0.000 0.000 0.188 155 N C 0.339 175.940 175.510 0.152 0.000 1.013 155 N CA 1.201 54.238 53.050 -0.022 0.000 0.863 155 N CB 0.097 38.513 38.487 -0.118 0.000 0.990 155 N HN 0.608 nan 8.380 nan 0.000 0.430 156 D N -0.172 120.479 120.400 0.419 0.000 2.328 156 D HA 0.076 4.717 4.640 0.000 0.000 0.226 156 D C -0.037 176.352 176.300 0.148 0.000 1.066 156 D CA 0.457 54.599 54.000 0.235 0.000 0.861 156 D CB 0.330 41.238 40.800 0.180 0.000 0.912 156 D HN 0.185 nan 8.370 nan 0.000 0.521 157 D N -0.390 120.114 120.400 0.173 0.000 2.714 157 D HA 0.109 4.749 4.640 0.000 0.000 0.311 157 D C -0.725 175.653 176.300 0.129 0.000 1.258 157 D CA -0.531 53.560 54.000 0.152 0.000 0.912 157 D CB 1.537 42.447 40.800 0.184 0.000 1.416 157 D HN -0.025 nan 8.370 nan 0.000 0.481 158 E N -0.236 120.027 120.200 0.105 0.000 2.292 158 E HA 0.345 4.695 4.350 0.000 0.000 0.258 158 E C -0.361 176.183 176.600 -0.093 0.000 1.115 158 E CA -0.755 55.624 56.400 -0.036 0.000 0.929 158 E CB 1.149 30.767 29.700 -0.136 0.000 1.161 158 E HN 0.258 nan 8.360 nan 0.000 0.453 159 Q N 0.476 120.182 119.800 -0.157 0.000 2.314 159 Q HA 0.181 4.521 4.340 0.000 0.000 0.258 159 Q C -1.717 174.106 176.000 -0.295 0.000 0.954 159 Q CA -0.182 55.558 55.803 -0.105 0.000 0.890 159 Q CB 0.521 29.230 28.738 -0.048 0.000 1.210 159 Q HN 0.494 nan 8.270 nan 0.000 0.410 160 Y N 0.550 120.889 120.300 0.064 0.000 2.499 160 Y HA 0.625 5.175 4.550 0.000 0.000 0.347 160 Y C -0.485 175.480 175.900 0.108 0.000 0.987 160 Y CA -0.862 57.289 58.100 0.086 0.000 1.044 160 Y CB 2.333 40.847 38.460 0.089 0.000 1.245 160 Y HN 0.685 nan 8.280 nan 0.000 0.461 161 A N 2.600 125.602 122.820 0.303 0.000 2.273 161 A HA 0.479 4.800 4.320 0.000 0.000 0.315 161 A C -1.655 176.139 177.584 0.350 0.000 1.256 161 A CA -0.531 51.670 52.037 0.272 0.000 0.851 161 A CB 0.165 19.280 19.000 0.191 0.000 1.172 161 A HN 0.847 nan 8.150 nan 0.000 0.508 162 W N 2.198 123.583 121.300 0.142 0.000 2.449 162 W HA 0.637 5.297 4.660 0.000 0.000 0.331 162 W C -0.102 176.525 176.519 0.179 0.000 1.119 162 W CA -0.123 57.308 57.345 0.143 0.000 1.240 162 W CB 0.854 30.327 29.460 0.022 0.000 1.251 162 W HN 0.741 nan 8.180 nan 0.000 0.576 163 E N 3.315 123.367 120.200 -0.247 0.000 2.372 163 E HA 0.453 4.804 4.350 0.000 0.000 0.279 163 E C -1.835 174.425 176.600 -0.568 0.000 0.946 163 E CA -0.659 55.609 56.400 -0.220 0.000 0.769 163 E CB 2.111 31.812 29.700 0.001 0.000 1.230 163 E HN 0.246 nan 8.360 nan 0.000 0.442 164 S N 1.433 116.990 115.700 -0.237 0.000 2.563 164 S HA 0.279 4.750 4.470 0.000 0.000 0.279 164 S C -1.002 173.772 174.600 0.290 0.000 1.155 164 S CA -0.525 57.680 58.200 0.009 0.000 0.928 164 S CB 1.505 64.773 63.200 0.115 0.000 1.107 164 S HN 0.329 nan 8.310 nan 0.000 0.462 165 S N 3.121 118.947 115.700 0.210 0.000 2.573 165 S HA 0.614 5.084 4.470 0.000 0.000 0.244 165 S C 0.930 175.643 174.600 0.189 0.000 0.984 165 S CA 0.267 58.607 58.200 0.234 0.000 1.001 165 S CB -0.392 62.880 63.200 0.120 0.000 0.788 165 S HN 1.567 nan 8.310 nan 0.000 0.456 166 A N 1.231 124.149 122.820 0.162 0.000 5.699 166 A HA 0.078 4.398 4.320 0.000 0.000 0.280 166 A C 1.410 179.064 177.584 0.118 0.000 2.071 166 A CA 0.596 52.651 52.037 0.029 0.000 0.714 166 A CB -1.863 17.024 19.000 -0.188 0.000 1.162 166 A HN 1.787 nan 8.150 nan 0.000 0.363 167 G N -1.961 106.873 108.800 0.056 0.000 2.168 167 G HA2 0.328 4.289 3.960 0.000 0.000 0.257 167 G HA3 0.328 4.289 3.960 0.000 0.000 0.257 167 G C 1.375 176.343 174.900 0.112 0.000 0.997 167 G CA 1.076 46.216 45.100 0.067 0.000 0.708 167 G HN 3.186 nan 8.290 nan 0.000 0.520 168 G N -2.251 106.677 108.800 0.212 0.000 2.176 168 G HA2 0.184 4.144 3.960 0.000 0.000 0.232 168 G HA3 0.184 4.144 3.960 0.000 0.000 0.232 168 G C 0.563 175.686 174.900 0.372 0.000 0.986 168 G CA 1.339 46.621 45.100 0.303 0.000 0.643 168 G HN 2.552 nan 8.290 nan 0.000 0.522 169 S N -0.532 115.338 115.700 0.284 0.000 2.627 169 S HA 0.932 5.402 4.470 0.000 0.000 0.283 169 S C -0.655 173.891 174.600 -0.090 0.000 1.127 169 S CA -0.280 57.900 58.200 -0.033 0.000 0.863 169 S CB 2.645 65.788 63.200 -0.095 0.000 1.121 169 S HN 1.709 nan 8.310 nan 0.000 0.479 170 F N -1.167 118.521 119.950 -0.436 0.000 2.643 170 F HA 0.882 5.409 4.527 0.000 0.000 0.314 170 F C -0.518 175.095 175.800 -0.311 0.000 1.096 170 F CA -0.703 56.975 58.000 -0.536 0.000 0.953 170 F CB 1.290 39.710 39.000 -0.966 0.000 1.345 170 F HN 0.813 nan 8.300 nan 0.000 0.468 171 T N -0.447 114.012 114.554 -0.159 0.000 2.912 171 T HA 0.835 5.185 4.350 0.000 0.000 0.288 171 T C -1.347 173.425 174.700 0.121 0.000 1.030 171 T CA -0.810 61.272 62.100 -0.031 0.000 1.020 171 T CB 1.695 70.533 68.868 -0.050 0.000 1.056 171 T HN 0.767 nan 8.240 nan 0.000 0.480 172 V N 2.556 122.626 119.914 0.260 0.000 2.638 172 V HA 0.752 4.873 4.120 0.000 0.000 0.306 172 V C -0.251 176.012 176.094 0.281 0.000 1.052 172 V CA -1.049 61.442 62.300 0.318 0.000 0.885 172 V CB 1.752 33.795 31.823 0.367 0.000 0.999 172 V HN 1.188 nan 8.190 nan 0.000 0.424 173 R N 1.151 121.828 120.500 0.294 0.000 2.808 173 R HA 0.753 5.093 4.340 0.000 0.000 0.272 173 R C -0.280 176.191 176.300 0.286 0.000 0.995 173 R CA -0.666 55.584 56.100 0.251 0.000 0.917 173 R CB 1.610 31.992 30.300 0.136 0.000 1.217 173 R HN 0.636 nan 8.270 nan 0.000 0.471 174 T N -1.288 113.338 114.554 0.120 0.000 2.932 174 T HA 0.099 4.449 4.350 0.000 0.000 0.312 174 T C -0.294 174.367 174.700 -0.065 0.000 1.071 174 T CA -0.247 61.757 62.100 -0.159 0.000 1.128 174 T CB 0.768 69.524 68.868 -0.187 0.000 0.984 174 T HN 0.650 nan 8.240 nan 0.000 0.549 175 D N 0.639 120.973 120.400 -0.110 0.000 2.492 175 D HA 0.439 5.079 4.640 0.000 0.000 0.248 175 D C 0.913 177.186 176.300 -0.045 0.000 1.101 175 D CA -0.461 53.521 54.000 -0.029 0.000 0.840 175 D CB 1.509 42.319 40.800 0.016 0.000 1.209 175 D HN 0.710 nan 8.370 nan 0.000 0.524 176 T N -0.538 114.003 114.554 -0.021 0.000 2.955 176 T HA 0.213 4.563 4.350 0.000 0.000 0.251 176 T C 1.927 176.625 174.700 -0.003 0.000 1.002 176 T CA 0.345 62.433 62.100 -0.020 0.000 0.970 176 T CB 0.212 69.067 68.868 -0.022 0.000 1.091 176 T HN 0.290 nan 8.240 nan 0.000 0.495 177 G N 1.143 109.947 108.800 0.007 0.000 2.450 177 G HA2 -0.070 3.891 3.960 0.000 0.000 0.220 177 G HA3 -0.070 3.891 3.960 0.000 0.000 0.220 177 G C 0.651 175.560 174.900 0.015 0.000 1.130 177 G CA 0.609 45.717 45.100 0.013 0.000 0.760 177 G HN 0.601 nan 8.290 nan 0.000 0.557 178 E N 0.242 120.451 120.200 0.016 0.000 3.011 178 E HA 0.195 4.545 4.350 0.000 0.000 0.315 178 E C -2.704 173.907 176.600 0.019 0.000 1.176 178 E CA -1.336 55.076 56.400 0.021 0.000 0.819 178 E CB 1.832 31.549 29.700 0.028 0.000 1.508 178 E HN 0.146 nan 8.360 nan 0.000 0.381 179 P HA 0.064 nan 4.420 nan 0.000 0.271 179 P C -0.340 176.970 177.300 0.018 0.000 1.216 179 P CA 0.129 63.236 63.100 0.010 0.000 0.771 179 P CB 0.749 32.451 31.700 0.005 0.000 0.864 180 M N 1.541 121.152 119.600 0.019 0.000 2.409 180 M HA 0.292 4.773 4.480 0.000 0.000 0.329 180 M C 1.845 178.154 176.300 0.016 0.000 1.180 180 M CA -0.371 54.943 55.300 0.024 0.000 1.053 180 M CB 1.552 34.167 32.600 0.025 0.000 1.586 180 M HN 0.444 nan 8.290 nan 0.000 0.461 181 G N 1.217 110.026 108.800 0.014 0.000 2.418 181 G HA2 -0.090 3.870 3.960 0.000 0.000 0.217 181 G HA3 -0.090 3.870 3.960 0.000 0.000 0.217 181 G C 0.566 175.461 174.900 -0.008 0.000 1.158 181 G CA 0.651 45.752 45.100 0.002 0.000 0.771 181 G HN 0.647 nan 8.290 nan 0.000 0.545 182 R N -1.918 118.575 120.500 -0.011 0.000 2.736 182 R HA 0.488 4.828 4.340 0.000 0.000 0.250 182 R C -0.454 175.831 176.300 -0.025 0.000 1.098 182 R CA 0.315 56.397 56.100 -0.029 0.000 0.978 182 R CB 0.426 30.687 30.300 -0.064 0.000 1.263 182 R HN 0.849 nan 8.270 nan 0.000 0.460 183 G N 0.942 109.729 108.800 -0.023 0.000 2.278 183 G HA2 0.051 4.011 3.960 0.000 0.000 0.265 183 G HA3 0.051 4.011 3.960 0.000 0.000 0.265 183 G C -1.548 173.345 174.900 -0.012 0.000 1.329 183 G CA -0.380 44.705 45.100 -0.026 0.000 1.017 183 G HN 0.554 nan 8.290 nan 0.000 0.472 184 T N 0.663 115.204 114.554 -0.023 0.000 2.916 184 T HA 0.646 4.997 4.350 0.000 0.000 0.298 184 T C -0.732 173.954 174.700 -0.024 0.000 1.031 184 T CA -0.575 61.508 62.100 -0.027 0.000 0.993 184 T CB 1.986 70.818 68.868 -0.060 0.000 1.045 184 T HN 0.588 nan 8.240 nan 0.000 0.454 185 K N 2.573 122.967 120.400 -0.009 0.000 2.413 185 K HA 0.630 4.950 4.320 0.000 0.000 0.257 185 K C -1.296 175.311 176.600 0.012 0.000 0.946 185 K CA -0.603 55.679 56.287 -0.008 0.000 0.823 185 K CB 1.412 33.914 32.500 0.003 0.000 1.109 185 K HN 0.346 nan 8.250 nan 0.000 0.427 186 V N 6.409 126.326 119.914 0.004 0.000 2.328 186 V HA 0.372 4.493 4.120 0.000 0.000 0.278 186 V C -0.067 176.029 176.094 0.004 0.000 1.021 186 V CA -0.725 61.601 62.300 0.043 0.000 0.838 186 V CB 1.052 32.915 31.823 0.067 0.000 0.999 186 V HN 0.639 nan 8.190 nan 0.000 0.447 187 I N 6.236 126.812 120.570 0.011 0.000 2.312 187 I HA 0.379 4.550 4.170 0.000 0.000 0.290 187 I C -0.371 175.646 176.117 -0.168 0.000 1.008 187 I CA -0.299 60.938 61.300 -0.105 0.000 1.226 187 I CB 1.138 39.070 38.000 -0.113 0.000 1.371 187 I HN 0.355 nan 8.210 nan 0.000 0.468 188 L N 6.336 127.430 121.223 -0.215 0.000 2.255 188 L HA 0.343 4.683 4.340 0.000 0.000 0.289 188 L C 0.011 176.720 176.870 -0.269 0.000 1.046 188 L CA -0.566 54.147 54.840 -0.212 0.000 0.816 188 L CB 0.201 42.131 42.059 -0.215 0.000 1.197 188 L HN 0.526 nan 8.230 nan 0.000 0.427 189 H N 5.487 124.523 119.070 -0.057 0.000 2.969 189 H HA 0.262 4.819 4.556 0.000 0.000 0.269 189 H C -0.011 175.285 175.328 -0.053 0.000 1.223 189 H CA -0.403 55.628 56.048 -0.028 0.000 1.400 189 H CB 0.638 30.403 29.762 0.005 0.000 1.500 189 H HN 0.446 nan 8.280 nan 0.000 0.486 190 L N 2.821 124.048 121.223 0.006 0.000 2.439 190 L HA 0.079 4.419 4.340 0.000 0.000 0.269 190 L C 0.979 177.855 176.870 0.010 0.000 1.179 190 L CA -0.135 54.686 54.840 -0.031 0.000 0.828 190 L CB 0.628 42.672 42.059 -0.025 0.000 1.106 190 L HN 0.387 nan 8.230 nan 0.000 0.467 191 K N 1.605 122.003 120.400 -0.002 0.000 2.380 191 K HA -0.043 4.277 4.320 0.000 0.000 0.267 191 K C 1.211 177.827 176.600 0.026 0.000 0.990 191 K CA -0.052 56.247 56.287 0.021 0.000 0.946 191 K CB 0.559 33.072 32.500 0.021 0.000 0.937 191 K HN 0.639 nan 8.250 nan 0.000 0.491 192 E N 1.528 121.746 120.200 0.029 0.000 2.160 192 E HA -0.242 4.108 4.350 0.000 0.000 0.195 192 E C 0.501 177.114 176.600 0.022 0.000 0.991 192 E CA 1.612 58.028 56.400 0.026 0.000 0.810 192 E CB -0.074 29.641 29.700 0.025 0.000 0.742 192 E HN 0.642 nan 8.360 nan 0.000 0.466 193 D N 0.262 120.678 120.400 0.026 0.000 2.325 193 D HA -0.052 4.589 4.640 0.000 0.000 0.225 193 D C 0.711 177.025 176.300 0.023 0.000 1.096 193 D CA 0.057 54.071 54.000 0.022 0.000 0.844 193 D CB 0.187 41.005 40.800 0.029 0.000 0.925 193 D HN 0.087 nan 8.370 nan 0.000 0.513 194 Q N 0.283 120.105 119.800 0.037 0.000 2.165 194 Q HA 0.097 4.437 4.340 0.000 0.000 0.245 194 Q C 1.118 177.161 176.000 0.071 0.000 0.841 194 Q CA 0.176 56.029 55.803 0.084 0.000 1.078 194 Q CB 0.652 29.464 28.738 0.125 0.000 1.169 194 Q HN 0.446 nan 8.270 nan 0.000 0.475 195 T N -2.566 111.991 114.554 0.004 0.000 3.072 195 T HA -0.119 4.231 4.350 0.000 0.000 0.266 195 T C 1.499 176.165 174.700 -0.056 0.000 1.127 195 T CA 0.898 62.996 62.100 -0.002 0.000 1.107 195 T CB 0.010 68.877 68.868 -0.002 0.000 0.910 195 T HN 0.502 nan 8.240 nan 0.000 0.513 196 E N 0.531 120.627 120.200 -0.173 0.000 2.219 196 E HA -0.252 4.099 4.350 0.000 0.000 0.198 196 E C 0.949 177.380 176.600 -0.281 0.000 0.998 196 E CA 1.212 57.440 56.400 -0.287 0.000 0.818 196 E CB -0.818 28.610 29.700 -0.453 0.000 0.741 196 E HN 0.672 nan 8.360 nan 0.000 0.477 197 Y N 0.661 120.993 120.300 0.054 0.000 2.502 197 Y HA 0.190 4.741 4.550 0.001 0.000 0.295 197 Y C 1.554 177.496 175.900 0.071 0.000 1.193 197 Y CA 0.283 58.445 58.100 0.104 0.000 1.295 197 Y CB 0.108 38.682 38.460 0.189 0.000 1.059 197 Y HN 0.048 nan 8.280 nan 0.000 0.514 198 L N -0.715 120.575 121.223 0.112 0.000 2.616 198 L HA 0.124 4.465 4.340 0.000 0.000 0.229 198 L C 0.414 177.311 176.870 0.046 0.000 1.110 198 L CA 0.103 54.986 54.840 0.072 0.000 0.884 198 L CB 0.140 42.225 42.059 0.044 0.000 1.115 198 L HN -0.024 nan 8.230 nan 0.000 0.481 199 E N 1.072 121.288 120.200 0.027 0.000 2.259 199 E HA -0.005 4.345 4.350 0.000 0.000 0.281 199 E C 0.547 177.162 176.600 0.025 0.000 1.037 199 E CA 0.045 56.452 56.400 0.011 0.000 0.854 199 E CB 1.745 31.433 29.700 -0.020 0.000 1.051 199 E HN 0.157 nan 8.360 nan 0.000 0.409 200 E N 3.597 123.811 120.200 0.024 0.000 2.070 200 E HA -0.259 4.091 4.350 0.000 0.000 0.197 200 E C 1.507 178.118 176.600 0.020 0.000 1.004 200 E CA 1.367 57.784 56.400 0.027 0.000 0.805 200 E CB 0.230 29.944 29.700 0.024 0.000 0.744 200 E HN 0.355 nan 8.360 nan 0.000 0.451 201 R N -0.212 120.293 120.500 0.008 0.000 2.091 201 R HA -0.164 4.176 4.340 0.000 0.000 0.238 201 R C 2.513 178.816 176.300 0.004 0.000 1.136 201 R CA 1.497 57.598 56.100 0.002 0.000 0.959 201 R CB -0.210 30.087 30.300 -0.006 0.000 0.856 201 R HN -0.008 nan 8.270 nan 0.000 0.437 202 R N 1.181 121.684 120.500 0.005 0.000 2.066 202 R HA -0.022 4.318 4.340 0.000 0.000 0.232 202 R C 1.986 178.323 176.300 0.061 0.000 1.131 202 R CA 1.392 57.500 56.100 0.014 0.000 0.955 202 R CB -0.484 29.798 30.300 -0.030 0.000 0.851 202 R HN 0.165 nan 8.270 nan 0.000 0.432 203 I N 0.635 121.248 120.570 0.072 0.000 2.179 203 I HA -0.312 3.859 4.170 0.000 0.000 0.242 203 I C 2.164 178.300 176.117 0.033 0.000 1.088 203 I CA 1.597 62.942 61.300 0.075 0.000 1.357 203 I CB -0.307 37.735 38.000 0.071 0.000 1.051 203 I HN 0.181 nan 8.210 nan 0.000 0.409 204 K N 0.463 120.875 120.400 0.019 0.000 2.063 204 K HA -0.268 4.052 4.320 0.000 0.000 0.208 204 K C 2.094 178.686 176.600 -0.013 0.000 1.048 204 K CA 1.775 58.061 56.287 -0.000 0.000 0.928 204 K CB -0.265 32.234 32.500 -0.002 0.000 0.713 204 K HN 0.371 nan 8.250 nan 0.000 0.442 205 E N 1.097 121.294 120.200 -0.005 0.000 2.085 205 E HA -0.208 4.142 4.350 0.000 0.000 0.194 205 E C 1.970 178.558 176.600 -0.021 0.000 0.994 205 E CA 1.184 57.574 56.400 -0.017 0.000 0.801 205 E CB -0.025 29.672 29.700 -0.006 0.000 0.743 205 E HN 0.265 nan 8.360 nan 0.000 0.453 206 I N 0.335 120.917 120.570 0.021 0.000 2.286 206 I HA -0.222 3.948 4.170 0.000 0.000 0.245 206 I C 2.431 178.555 176.117 0.012 0.000 1.104 206 I CA 0.508 61.842 61.300 0.057 0.000 1.397 206 I CB -0.129 37.921 38.000 0.083 0.000 1.072 206 I HN 0.039 nan 8.210 nan 0.000 0.417 207 V N 1.149 121.049 119.914 -0.022 0.000 2.287 207 V HA -0.336 3.785 4.120 0.000 0.000 0.248 207 V C 2.550 178.592 176.094 -0.086 0.000 1.053 207 V CA 2.075 64.347 62.300 -0.047 0.000 1.027 207 V CB -0.703 31.095 31.823 -0.042 0.000 0.646 207 V HN 0.422 nan 8.190 nan 0.000 0.447 208 K N 0.244 120.585 120.400 -0.098 0.000 2.057 208 K HA -0.247 4.073 4.320 0.000 0.000 0.207 208 K C 2.303 178.782 176.600 -0.202 0.000 1.049 208 K CA 1.891 58.092 56.287 -0.144 0.000 0.931 208 K CB -0.149 32.286 32.500 -0.108 0.000 0.714 208 K HN 0.396 nan 8.250 nan 0.000 0.440 209 K N -0.731 119.539 120.400 -0.217 0.000 2.057 209 K HA -0.156 4.164 4.320 0.000 0.000 0.206 209 K C 1.539 177.860 176.600 -0.466 0.000 1.050 209 K CA 1.474 57.537 56.287 -0.373 0.000 0.935 209 K CB 0.082 32.291 32.500 -0.485 0.000 0.715 209 K HN 0.335 nan 8.250 nan 0.000 0.439 210 H N -2.016 116.995 119.070 -0.098 0.000 3.017 210 H HA 0.248 4.804 4.556 0.000 0.000 0.255 210 H C 0.438 175.711 175.328 -0.091 0.000 0.990 210 H CA 0.277 56.276 56.048 -0.082 0.000 1.205 210 H CB 1.307 31.020 29.762 -0.082 0.000 1.460 210 H HN 0.032 nan 8.280 nan 0.000 0.478 211 S N 0.599 116.281 115.700 -0.030 0.000 2.941 211 S HA 0.052 4.522 4.470 0.000 0.000 0.251 211 S C 1.514 176.034 174.600 -0.133 0.000 1.029 211 S CA -0.233 57.939 58.200 -0.046 0.000 1.062 211 S CB 1.356 64.538 63.200 -0.030 0.000 0.977 211 S HN 0.296 nan 8.310 nan 0.000 0.552 212 Q N 0.416 120.030 119.800 -0.310 0.000 2.226 212 Q HA -0.038 4.303 4.340 0.000 0.000 0.204 212 Q C 0.212 175.931 176.000 -0.469 0.000 0.975 212 Q CA 1.569 57.076 55.803 -0.493 0.000 0.866 212 Q CB -0.035 28.200 28.738 -0.839 0.000 0.915 212 Q HN 0.559 nan 8.270 nan 0.000 0.440 213 F N -0.132 119.812 119.950 -0.010 0.000 2.664 213 F HA 0.244 4.772 4.527 0.001 0.000 0.303 213 F C 0.367 176.155 175.800 -0.021 0.000 1.092 213 F CA -0.659 57.330 58.000 -0.018 0.000 1.305 213 F CB 0.304 39.292 39.000 -0.019 0.000 1.054 213 F HN -0.067 nan 8.300 nan 0.000 0.565 214 I N 0.926 121.560 120.570 0.107 0.000 2.775 214 I HA -0.050 4.120 4.170 0.000 0.000 0.290 214 I C 1.657 177.791 176.117 0.027 0.000 1.203 214 I CA 0.506 61.858 61.300 0.087 0.000 1.433 214 I CB 0.122 38.177 38.000 0.091 0.000 1.354 214 I HN 0.247 nan 8.210 nan 0.000 0.579 215 G N 6.459 115.210 108.800 -0.081 0.000 3.327 215 G HA2 0.102 4.063 3.960 0.000 0.000 0.240 215 G HA3 0.102 4.063 3.960 0.000 0.000 0.240 215 G C -0.181 174.299 174.900 -0.699 0.000 1.222 215 G CA 0.129 45.016 45.100 -0.356 0.000 0.871 215 G HN 0.518 nan 8.290 nan 0.000 0.525 216 Y N -1.077 119.248 120.300 0.042 0.000 2.534 216 Y HA 0.426 4.976 4.550 0.000 0.000 0.345 216 Y C -2.311 173.623 175.900 0.057 0.000 1.031 216 Y CA -2.781 55.349 58.100 0.050 0.000 1.022 216 Y CB 1.663 40.155 38.460 0.055 0.000 1.292 216 Y HN -0.126 nan 8.280 nan 0.000 0.459 217 P HA 0.201 nan 4.420 nan 0.000 0.267 217 P C -0.767 176.620 177.300 0.144 0.000 1.205 217 P CA 0.387 63.582 63.100 0.158 0.000 0.765 217 P CB 0.487 32.291 31.700 0.173 0.000 0.828 218 I N 2.599 123.220 120.570 0.085 0.000 2.354 218 I HA 0.205 4.376 4.170 0.000 0.000 0.286 218 I C 0.067 176.211 176.117 0.045 0.000 1.007 218 I CA -0.245 61.084 61.300 0.049 0.000 1.167 218 I CB 1.330 39.347 38.000 0.028 0.000 1.320 218 I HN 0.154 nan 8.210 nan 0.000 0.458 219 T N 7.047 121.630 114.554 0.048 0.000 2.758 219 T HA 0.359 4.709 4.350 0.000 0.000 0.285 219 T C -0.384 174.410 174.700 0.157 0.000 0.981 219 T CA -0.386 61.778 62.100 0.106 0.000 0.965 219 T CB 1.339 70.294 68.868 0.145 0.000 0.927 219 T HN 0.212 nan 8.240 nan 0.000 0.448 220 L N 5.360 126.667 121.223 0.140 0.000 2.261 220 L HA 0.506 4.846 4.340 0.000 0.000 0.289 220 L C -0.941 176.087 176.870 0.264 0.000 1.059 220 L CA -0.571 54.356 54.840 0.145 0.000 0.816 220 L CB -0.590 41.514 42.059 0.074 0.000 1.191 220 L HN 0.396 nan 8.230 nan 0.000 0.431 221 F N 4.502 124.440 119.950 -0.021 0.000 2.459 221 F HA 0.337 4.864 4.527 0.000 0.000 0.346 221 F C 0.666 176.462 175.800 -0.008 0.000 1.128 221 F CA -0.414 57.576 58.000 -0.017 0.000 1.268 221 F CB 0.848 39.837 39.000 -0.019 0.000 1.161 221 F HN 0.406 nan 8.300 nan 0.000 0.583 222 V N -0.290 119.708 119.914 0.141 0.000 2.716 222 V HA 0.517 4.637 4.120 0.000 0.000 0.304 222 V C -0.259 175.883 176.094 0.081 0.000 1.053 222 V CA -1.046 61.302 62.300 0.079 0.000 0.984 222 V CB 1.332 33.172 31.823 0.028 0.000 1.021 222 V HN 0.713 nan 8.190 nan 0.000 0.467 223 E N 2.139 122.375 120.200 0.061 0.000 2.249 223 E HA 0.726 5.077 4.350 0.000 0.000 0.280 223 E C 0.074 176.695 176.600 0.035 0.000 1.016 223 E CA -0.164 56.269 56.400 0.055 0.000 0.830 223 E CB 1.532 31.260 29.700 0.047 0.000 1.081 223 E HN 1.064 nan 8.360 nan 0.000 0.395 224 K N 0.000 120.420 120.400 0.033 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543