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 3hfg_1_B DATA FIRST_RESID 22 DATA SEQUENCE PLNEEFRPEM LQGKKVIVTG ASKGIGREMA YHLAKMGAHV VVTARSKETL DATA SEQUENCE QKVVSHCLEL GAASAHYIAG TMEDMTFAEQ FVAQAGKLMG GLDMLILNHI DATA SEQUENCE TNTSLNLFHD DIHHVRKSME VNFLSYVVLT VAALPMLKQS NGSIVVVSSL DATA SEQUENCE AGKVAYPMVA AYSASKFALD GFFSSIRKEY SVSRVNVSIT LCVLGLIDTE DATA SEQUENCE TAMKAVSGIX HMQAAPKEEC ALEIIKGGAL RQEEVYYDSS LWTTLLIRNP DATA SEQUENCE SRKILEFLYS T 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.308 177.300 0.013 0.000 1.155 22 P CA 0.000 63.107 63.100 0.012 0.000 0.800 22 P CB 0.000 31.704 31.700 0.007 0.000 0.726 23 L N 2.320 123.554 121.223 0.019 0.000 2.500 23 L HA 0.167 4.454 4.340 -0.088 0.000 0.272 23 L C 0.985 177.867 176.870 0.020 0.000 1.149 23 L CA 0.326 55.179 54.840 0.021 0.000 0.897 23 L CB -0.100 41.977 42.059 0.030 0.000 1.178 23 L HN 0.352 nan 8.230 nan 0.000 0.473 24 N N 4.499 123.208 118.700 0.014 0.000 3.050 24 N HA 0.117 4.804 4.740 -0.088 0.000 0.289 24 N C -0.605 174.915 175.510 0.016 0.000 1.209 24 N CA 0.157 53.215 53.050 0.014 0.000 1.154 24 N CB -0.035 38.457 38.487 0.008 0.000 1.444 24 N HN 0.706 nan 8.380 nan 0.000 0.529 25 E N 0.598 120.812 120.200 0.024 0.000 2.380 25 E HA 0.133 4.430 4.350 -0.088 0.000 0.281 25 E C -1.574 175.053 176.600 0.045 0.000 0.999 25 E CA -0.652 55.764 56.400 0.025 0.000 0.800 25 E CB 1.072 30.782 29.700 0.016 0.000 1.228 25 E HN 0.230 nan 8.360 nan 0.000 0.436 26 E N 1.923 122.148 120.200 0.041 0.000 2.354 26 E HA 0.232 4.529 4.350 -0.088 0.000 0.269 26 E C -1.022 175.632 176.600 0.090 0.000 1.036 26 E CA -0.343 56.099 56.400 0.070 0.000 0.876 26 E CB 0.525 30.256 29.700 0.052 0.000 1.009 26 E HN 0.367 nan 8.360 nan 0.000 0.416 27 F N 3.548 123.496 119.950 -0.003 0.000 2.506 27 F HA 0.260 4.733 4.527 -0.089 0.000 0.351 27 F C -0.069 175.729 175.800 -0.004 0.000 1.136 27 F CA 0.313 58.310 58.000 -0.006 0.000 1.298 27 F CB 0.501 39.495 39.000 -0.011 0.000 1.145 27 F HN 0.364 nan 8.300 nan 0.000 0.593 28 R N 6.396 126.245 120.500 -1.085 0.000 2.514 28 R HA 0.222 4.509 4.340 -0.088 0.000 0.296 28 R C -2.100 173.522 176.300 -1.129 0.000 1.012 28 R CA -1.645 53.975 56.100 -0.800 0.000 0.897 28 R CB 1.688 31.765 30.300 -0.371 0.000 1.184 28 R HN 0.360 nan 8.270 nan 0.000 0.440 29 P HA -0.250 nan 4.420 nan 0.000 0.219 29 P C 0.312 177.502 177.300 -0.183 0.000 1.153 29 P CA 1.462 64.429 63.100 -0.222 0.000 0.865 29 P CB 0.393 32.095 31.700 0.003 0.000 0.788 30 E N -1.454 118.628 120.200 -0.197 0.000 2.267 30 E HA -0.139 4.159 4.350 -0.088 0.000 0.197 30 E C 1.815 178.351 176.600 -0.106 0.000 0.998 30 E CA 0.927 57.260 56.400 -0.112 0.000 0.830 30 E CB -0.915 28.726 29.700 -0.098 0.000 0.751 30 E HN 0.320 nan 8.360 nan 0.000 0.491 31 M N -0.420 119.067 119.600 -0.190 0.000 2.435 31 M HA -0.140 4.287 4.480 -0.088 0.000 0.262 31 M C 1.071 177.366 176.300 -0.009 0.000 1.065 31 M CA 1.159 56.392 55.300 -0.111 0.000 1.076 31 M CB 0.037 32.542 32.600 -0.158 0.000 1.403 31 M HN 0.124 nan 8.290 nan 0.000 0.454 32 L N -1.342 119.892 121.223 0.018 0.000 2.766 32 L HA 0.153 4.440 4.340 -0.088 0.000 0.242 32 L C 0.944 177.854 176.870 0.067 0.000 1.136 32 L CA -0.225 54.659 54.840 0.074 0.000 0.933 32 L CB 0.166 42.303 42.059 0.130 0.000 1.241 32 L HN 0.181 nan 8.230 nan 0.000 0.522 33 Q N 1.172 120.996 119.800 0.039 0.000 2.239 33 Q HA 0.118 4.405 4.340 -0.088 0.000 0.286 33 Q C 1.211 177.252 176.000 0.069 0.000 1.102 33 Q CA 0.957 56.786 55.803 0.042 0.000 0.936 33 Q CB 0.303 29.052 28.738 0.018 0.000 1.127 33 Q HN 0.396 nan 8.270 nan 0.000 0.380 34 G N 3.469 112.337 108.800 0.114 0.000 2.155 34 G HA2 -0.243 3.664 3.960 -0.088 0.000 0.257 34 G HA3 -0.243 3.664 3.960 -0.088 0.000 0.257 34 G C -0.233 174.774 174.900 0.179 0.000 0.983 34 G CA 0.121 45.347 45.100 0.210 0.000 0.676 34 G HN 0.515 nan 8.290 nan 0.000 0.528 35 K N 0.846 121.323 120.400 0.129 0.000 2.350 35 K HA 0.294 4.561 4.320 -0.088 0.000 0.279 35 K C 0.675 177.344 176.600 0.115 0.000 1.027 35 K CA -0.001 56.340 56.287 0.091 0.000 0.969 35 K CB 0.767 33.312 32.500 0.075 0.000 0.954 35 K HN 0.439 nan 8.250 nan 0.000 0.474 36 K N 2.091 122.523 120.400 0.054 0.000 2.267 36 K HA 0.308 4.575 4.320 -0.088 0.000 0.282 36 K C -0.424 176.205 176.600 0.048 0.000 1.078 36 K CA -0.550 55.765 56.287 0.046 0.000 0.903 36 K CB 0.852 33.322 32.500 -0.050 0.000 1.111 36 K HN 0.146 nan 8.250 nan 0.000 0.475 37 V N 4.658 124.620 119.914 0.079 0.000 2.656 37 V HA 0.432 4.499 4.120 -0.088 0.000 0.307 37 V C -0.160 175.979 176.094 0.075 0.000 1.051 37 V CA -0.981 61.361 62.300 0.070 0.000 0.893 37 V CB 1.736 33.608 31.823 0.083 0.000 0.999 37 V HN 0.627 nan 8.190 nan 0.000 0.426 38 I N 3.578 124.190 120.570 0.070 0.000 2.392 38 I HA 0.554 4.671 4.170 -0.088 0.000 0.295 38 I C -0.692 175.490 176.117 0.108 0.000 0.985 38 I CA -0.668 60.701 61.300 0.114 0.000 1.221 38 I CB 1.996 40.082 38.000 0.143 0.000 1.366 38 I HN 0.317 nan 8.210 nan 0.000 0.467 39 V N 4.399 124.392 119.914 0.130 0.000 2.443 39 V HA 0.328 4.395 4.120 -0.088 0.000 0.293 39 V C 0.149 176.286 176.094 0.071 0.000 1.021 39 V CA -0.671 61.675 62.300 0.076 0.000 0.848 39 V CB 1.760 33.614 31.823 0.052 0.000 0.998 39 V HN 0.862 nan 8.190 nan 0.000 0.424 40 T N 0.688 115.256 114.554 0.023 0.000 2.899 40 T HA 0.580 4.877 4.350 -0.088 0.000 0.284 40 T C 1.004 175.731 174.700 0.044 0.000 1.004 40 T CA 0.261 62.352 62.100 -0.015 0.000 1.043 40 T CB 1.477 70.336 68.868 -0.014 0.000 1.013 40 T HN 1.971 nan 8.240 nan 0.000 0.518 41 G N 0.424 109.255 108.800 0.051 0.000 2.366 41 G HA2 0.032 3.940 3.960 -0.088 0.000 0.299 41 G HA3 0.032 3.940 3.960 -0.088 0.000 0.299 41 G C 0.478 175.399 174.900 0.034 0.000 1.020 41 G CA 0.012 45.163 45.100 0.085 0.000 1.026 41 G HN 1.582 nan 8.290 nan 0.000 0.512 42 A N -0.174 122.655 122.820 0.014 0.000 2.630 42 A HA 0.662 4.929 4.320 -0.088 0.000 0.290 42 A C 1.881 179.443 177.584 -0.036 0.000 1.267 42 A CA 1.185 53.209 52.037 -0.021 0.000 0.950 42 A CB -0.032 18.962 19.000 -0.009 0.000 1.144 42 A HN 1.520 nan 8.150 nan 0.000 0.527 43 S N 0.088 115.778 115.700 -0.016 0.000 2.503 43 S HA 0.164 4.581 4.470 -0.088 0.000 0.217 43 S C 0.787 175.364 174.600 -0.038 0.000 0.999 43 S CA 0.501 58.689 58.200 -0.020 0.000 0.914 43 S CB -0.177 63.023 63.200 0.001 0.000 0.782 43 S HN 0.705 nan 8.310 nan 0.000 0.520 44 K N -1.226 119.148 120.400 -0.043 0.000 2.315 44 K HA 0.604 4.872 4.320 -0.088 0.000 0.264 44 K C 0.832 177.400 176.600 -0.053 0.000 0.928 44 K CA -0.644 55.615 56.287 -0.047 0.000 0.768 44 K CB -0.401 32.087 32.500 -0.021 0.000 1.477 44 K HN 0.239 nan 8.250 nan 0.000 0.363 45 G N 1.042 109.819 108.800 -0.039 0.000 2.602 45 G HA2 -0.340 3.567 3.960 -0.088 0.000 0.317 45 G HA3 -0.340 3.567 3.960 -0.088 0.000 0.317 45 G C 0.919 175.785 174.900 -0.057 0.000 1.327 45 G CA 0.934 46.014 45.100 -0.034 0.000 0.971 45 G HN 0.647 nan 8.290 nan 0.000 0.540 46 I N 1.631 122.176 120.570 -0.041 0.000 2.493 46 I HA -0.003 4.114 4.170 -0.088 0.000 0.254 46 I C 2.988 179.064 176.117 -0.069 0.000 1.160 46 I CA 1.381 62.649 61.300 -0.053 0.000 1.445 46 I CB -0.776 37.201 38.000 -0.038 0.000 1.086 46 I HN 0.569 nan 8.210 nan 0.000 0.433 47 G N 0.809 109.575 108.800 -0.057 0.000 2.422 47 G HA2 -0.223 3.684 3.960 -0.088 0.000 0.218 47 G HA3 -0.223 3.684 3.960 -0.088 0.000 0.218 47 G C 1.837 176.656 174.900 -0.135 0.000 1.140 47 G CA 0.241 45.304 45.100 -0.061 0.000 0.775 47 G HN 0.254 nan 8.290 nan 0.000 0.545 48 R N 0.140 120.522 120.500 -0.197 0.000 2.075 48 R HA -0.063 4.224 4.340 -0.088 0.000 0.232 48 R C 2.387 178.321 176.300 -0.611 0.000 1.126 48 R CA 1.279 57.137 56.100 -0.403 0.000 0.963 48 R CB -0.126 29.966 30.300 -0.347 0.000 0.858 48 R HN 0.176 nan 8.270 nan 0.000 0.435 49 E N 0.536 120.526 120.200 -0.350 0.000 2.077 49 E HA -0.206 4.092 4.350 -0.088 0.000 0.193 49 E C 1.987 178.483 176.600 -0.173 0.000 0.989 49 E CA 1.389 57.632 56.400 -0.261 0.000 0.800 49 E CB -0.238 29.397 29.700 -0.108 0.000 0.746 49 E HN 0.432 nan 8.360 nan 0.000 0.452 50 M N -0.070 119.481 119.600 -0.081 0.000 2.213 50 M HA -0.106 4.321 4.480 -0.088 0.000 0.263 50 M C 2.252 178.562 176.300 0.016 0.000 1.062 50 M CA 1.289 56.603 55.300 0.024 0.000 1.105 50 M CB -0.239 32.363 32.600 0.004 0.000 1.385 50 M HN 0.054 nan 8.290 nan 0.000 0.417 51 A N -0.104 122.658 122.820 -0.097 0.000 1.873 51 A HA -0.160 4.107 4.320 -0.088 0.000 0.215 51 A C 1.782 179.410 177.584 0.073 0.000 1.186 51 A CA 1.333 53.341 52.037 -0.048 0.000 0.616 51 A CB -0.872 18.043 19.000 -0.143 0.000 0.823 51 A HN 0.380 nan 8.150 nan 0.000 0.442 52 Y N 0.199 120.482 120.300 -0.027 0.000 2.070 52 Y HA -0.225 4.272 4.550 -0.087 0.000 0.280 52 Y C 2.676 178.569 175.900 -0.011 0.000 1.148 52 Y CA 1.148 59.218 58.100 -0.048 0.000 1.125 52 Y CB -1.399 36.961 38.460 -0.167 0.000 0.975 52 Y HN 0.450 nan 8.280 nan 0.000 0.492 53 H N -0.198 118.990 119.070 0.197 0.000 2.321 53 H HA -0.172 4.331 4.556 -0.088 0.000 0.295 53 H C 2.453 177.851 175.328 0.115 0.000 1.102 53 H CA 1.738 57.860 56.048 0.124 0.000 1.266 53 H CB -0.726 29.079 29.762 0.071 0.000 1.363 53 H HN 0.303 nan 8.280 nan 0.000 0.492 54 L N -0.108 121.251 121.223 0.227 0.000 2.131 54 L HA -0.138 4.149 4.340 -0.088 0.000 0.210 54 L C 2.847 179.800 176.870 0.138 0.000 1.092 54 L CA 0.802 55.739 54.840 0.162 0.000 0.759 54 L CB -0.505 41.631 42.059 0.128 0.000 0.903 54 L HN 0.226 nan 8.230 nan 0.000 0.435 55 A N 0.479 123.388 122.820 0.149 0.000 1.858 55 A HA -0.220 4.047 4.320 -0.088 0.000 0.216 55 A C 2.296 179.935 177.584 0.091 0.000 1.190 55 A CA 1.631 53.737 52.037 0.115 0.000 0.617 55 A CB -0.390 18.701 19.000 0.152 0.000 0.827 55 A HN 0.280 nan 8.150 nan 0.000 0.443 56 K N -0.771 119.698 120.400 0.116 0.000 2.160 56 K HA -0.100 4.167 4.320 -0.088 0.000 0.206 56 K C 1.429 178.081 176.600 0.086 0.000 1.047 56 K CA 1.674 58.018 56.287 0.096 0.000 0.930 56 K CB -0.294 32.283 32.500 0.129 0.000 0.720 56 K HN 0.547 nan 8.250 nan 0.000 0.450 57 M N -0.238 119.424 119.600 0.104 0.000 2.568 57 M HA 0.124 4.551 4.480 -0.088 0.000 0.226 57 M C 0.678 177.013 176.300 0.058 0.000 1.148 57 M CA 0.305 55.657 55.300 0.086 0.000 1.007 57 M CB 0.604 33.276 32.600 0.120 0.000 1.651 57 M HN 0.324 nan 8.290 nan 0.000 0.488 58 G N 1.205 110.029 108.800 0.040 0.000 2.179 58 G HA2 -0.247 3.660 3.960 -0.088 0.000 0.257 58 G HA3 -0.247 3.660 3.960 -0.088 0.000 0.257 58 G C 0.213 175.111 174.900 -0.003 0.000 1.010 58 G CA 0.208 45.311 45.100 0.005 0.000 0.736 58 G HN 0.716 nan 8.290 nan 0.000 0.513 59 A N -0.018 122.824 122.820 0.038 0.000 2.332 59 A HA 0.597 4.865 4.320 -0.088 0.000 0.258 59 A C 0.505 178.107 177.584 0.030 0.000 1.087 59 A CA -0.375 51.708 52.037 0.076 0.000 0.802 59 A CB 0.251 19.316 19.000 0.108 0.000 1.042 59 A HN 0.492 nan 8.150 nan 0.000 0.489 60 H N 0.336 119.442 119.070 0.060 0.000 2.742 60 H HA 0.331 4.835 4.556 -0.088 0.000 0.302 60 H C -0.645 174.733 175.328 0.083 0.000 1.069 60 H CA 0.204 56.295 56.048 0.073 0.000 1.446 60 H CB 1.124 30.922 29.762 0.060 0.000 1.462 60 H HN 0.350 nan 8.280 nan 0.000 0.499 61 V N 5.199 125.223 119.914 0.183 0.000 2.628 61 V HA 0.308 4.376 4.120 -0.088 0.000 0.306 61 V C -0.712 175.499 176.094 0.196 0.000 1.045 61 V CA -0.623 61.774 62.300 0.162 0.000 0.905 61 V CB 2.070 33.971 31.823 0.130 0.000 0.997 61 V HN 0.452 nan 8.190 nan 0.000 0.436 62 V N 6.944 126.957 119.914 0.165 0.000 2.407 62 V HA 0.528 4.595 4.120 -0.088 0.000 0.291 62 V C -0.163 176.066 176.094 0.225 0.000 1.018 62 V CA -0.485 61.924 62.300 0.181 0.000 0.842 62 V CB 1.730 33.581 31.823 0.047 0.000 0.996 62 V HN 0.854 nan 8.190 nan 0.000 0.426 63 V N 2.087 122.154 119.914 0.254 0.000 2.732 63 V HA 0.977 5.045 4.120 -0.088 0.000 0.310 63 V C -0.237 176.039 176.094 0.303 0.000 1.053 63 V CA -0.205 62.235 62.300 0.234 0.000 0.957 63 V CB 1.904 33.822 31.823 0.159 0.000 1.018 63 V HN 0.859 nan 8.190 nan 0.000 0.452 64 T N 1.207 115.876 114.554 0.191 0.000 2.843 64 T HA 0.906 5.203 4.350 -0.088 0.000 0.302 64 T C -0.619 174.094 174.700 0.021 0.000 1.232 64 T CA 0.391 62.562 62.100 0.119 0.000 1.009 64 T CB 1.597 70.352 68.868 -0.189 0.000 1.254 64 T HN 2.494 nan 8.240 nan 0.000 0.504 65 A N 1.901 124.732 122.820 0.019 0.000 2.332 65 A HA 0.536 4.804 4.320 -0.088 0.000 0.293 65 A C 0.175 177.747 177.584 -0.021 0.000 1.014 65 A CA -0.384 51.648 52.037 -0.009 0.000 0.566 65 A CB 0.055 19.067 19.000 0.019 0.000 1.483 65 A HN 0.757 nan 8.150 nan 0.000 0.603 66 R N 0.103 120.583 120.500 -0.034 0.000 2.140 66 R HA 0.117 4.404 4.340 -0.088 0.000 0.213 66 R C 0.464 176.750 176.300 -0.023 0.000 1.059 66 R CA 1.204 57.267 56.100 -0.062 0.000 1.000 66 R CB 0.000 30.265 30.300 -0.059 0.000 0.910 66 R HN 0.781 nan 8.270 nan 0.000 0.455 67 S N 1.820 117.521 115.700 0.001 0.000 2.416 67 S HA 0.111 4.528 4.470 -0.088 0.000 0.287 67 S C 0.737 175.355 174.600 0.031 0.000 1.139 67 S CA -0.698 57.507 58.200 0.009 0.000 1.058 67 S CB 1.459 64.659 63.200 -0.000 0.000 0.967 67 S HN 0.275 nan 8.310 nan 0.000 0.495 68 K N 2.423 122.854 120.400 0.051 0.000 2.148 68 K HA -0.086 4.181 4.320 -0.088 0.000 0.204 68 K C 1.034 177.605 176.600 -0.049 0.000 1.050 68 K CA 1.062 57.404 56.287 0.093 0.000 0.942 68 K CB -0.158 32.442 32.500 0.167 0.000 0.724 68 K HN 0.494 nan 8.250 nan 0.000 0.446 69 E N 1.432 121.610 120.200 -0.036 0.000 2.001 69 E HA -0.154 4.144 4.350 -0.088 0.000 0.195 69 E C 2.211 178.757 176.600 -0.090 0.000 1.002 69 E CA 2.594 58.956 56.400 -0.062 0.000 0.819 69 E CB -0.646 29.037 29.700 -0.029 0.000 0.769 69 E HN 0.560 nan 8.360 nan 0.000 0.454 70 T N -0.057 114.464 114.554 -0.056 0.000 2.803 70 T HA -0.162 4.136 4.350 -0.088 0.000 0.269 70 T C 1.970 176.628 174.700 -0.070 0.000 1.052 70 T CA 1.036 63.108 62.100 -0.048 0.000 1.136 70 T CB -0.421 68.432 68.868 -0.025 0.000 0.864 70 T HN 0.011 nan 8.240 nan 0.000 0.467 71 L N 0.477 121.642 121.223 -0.096 0.000 2.017 71 L HA -0.155 4.133 4.340 -0.088 0.000 0.208 71 L C 3.199 179.900 176.870 -0.281 0.000 1.073 71 L CA 1.658 56.428 54.840 -0.117 0.000 0.745 71 L CB -0.607 41.444 42.059 -0.013 0.000 0.894 71 L HN 0.318 nan 8.230 nan 0.000 0.432 72 Q N -0.056 119.443 119.800 -0.501 0.000 2.030 72 Q HA -0.285 4.003 4.340 -0.088 0.000 0.204 72 Q C 2.224 178.118 176.000 -0.175 0.000 0.986 72 Q CA 2.004 57.518 55.803 -0.482 0.000 0.843 72 Q CB -0.209 28.277 28.738 -0.419 0.000 0.904 72 Q HN 0.310 nan 8.270 nan 0.000 0.420 73 K N 0.425 120.762 120.400 -0.105 0.000 2.089 73 K HA -0.223 4.044 4.320 -0.088 0.000 0.210 73 K C 1.832 178.465 176.600 0.056 0.000 1.048 73 K CA 1.733 58.011 56.287 -0.015 0.000 0.926 73 K CB -0.096 32.399 32.500 -0.008 0.000 0.714 73 K HN 0.093 nan 8.250 nan 0.000 0.448 74 V N 0.723 120.663 119.914 0.043 0.000 2.283 74 V HA -0.197 3.871 4.120 -0.088 0.000 0.243 74 V C 2.455 178.652 176.094 0.171 0.000 1.039 74 V CA 1.404 63.784 62.300 0.135 0.000 1.016 74 V CB -0.134 31.710 31.823 0.034 0.000 0.650 74 V HN 0.169 nan 8.190 nan 0.000 0.449 75 V N -0.263 119.697 119.914 0.077 0.000 2.252 75 V HA -0.314 3.753 4.120 -0.088 0.000 0.249 75 V C 2.669 178.810 176.094 0.078 0.000 1.056 75 V CA 2.516 64.870 62.300 0.090 0.000 1.022 75 V CB -0.794 31.081 31.823 0.087 0.000 0.641 75 V HN 0.556 nan 8.190 nan 0.000 0.445 76 S N -1.623 114.104 115.700 0.044 0.000 2.389 76 S HA -0.319 4.098 4.470 -0.088 0.000 0.231 76 S C 2.011 176.632 174.600 0.035 0.000 1.052 76 S CA 2.071 60.287 58.200 0.027 0.000 1.053 76 S CB -0.482 62.729 63.200 0.018 0.000 0.886 76 S HN 0.721 nan 8.310 nan 0.000 0.456 77 H N -0.852 118.229 119.070 0.018 0.000 2.482 77 H HA 0.074 4.578 4.556 -0.088 0.000 0.286 77 H C 2.289 177.608 175.328 -0.015 0.000 1.017 77 H CA 0.990 57.019 56.048 -0.032 0.000 1.322 77 H CB -0.310 29.397 29.762 -0.091 0.000 1.426 77 H HN 0.418 nan 8.280 nan 0.000 0.546 78 C N 0.555 119.990 119.300 0.224 0.000 2.429 78 C HA -0.102 4.306 4.460 -0.088 0.000 0.277 78 C C 3.026 178.045 174.990 0.048 0.000 1.262 78 C CA 0.479 59.607 59.018 0.184 0.000 1.733 78 C CB -1.022 26.831 27.740 0.189 0.000 2.010 78 C HN 0.453 nan 8.230 nan 0.000 0.483 79 L N 0.634 121.860 121.223 0.005 0.000 1.990 79 L HA -0.223 4.064 4.340 -0.088 0.000 0.213 79 L C 2.453 179.278 176.870 -0.073 0.000 1.072 79 L CA 1.888 56.704 54.840 -0.040 0.000 0.755 79 L CB -0.760 41.271 42.059 -0.047 0.000 0.889 79 L HN 0.424 nan 8.230 nan 0.000 0.432 80 E N -0.294 119.829 120.200 -0.129 0.000 2.418 80 E HA -0.108 4.189 4.350 -0.088 0.000 0.197 80 E C 2.156 178.646 176.600 -0.183 0.000 1.026 80 E CA 0.490 56.782 56.400 -0.181 0.000 0.862 80 E CB 0.037 29.571 29.700 -0.277 0.000 0.799 80 E HN 0.493 nan 8.360 nan 0.000 0.518 81 L N -0.890 120.246 121.223 -0.144 0.000 2.307 81 L HA 0.144 4.431 4.340 -0.088 0.000 0.211 81 L C 1.403 178.255 176.870 -0.029 0.000 1.099 81 L CA 0.741 55.535 54.840 -0.075 0.000 0.816 81 L CB 0.298 42.354 42.059 -0.006 0.000 0.952 81 L HN 0.362 nan 8.230 nan 0.000 0.455 82 G N -0.683 108.101 108.800 -0.028 0.000 2.276 82 G HA2 -0.063 3.844 3.960 -0.088 0.000 0.177 82 G HA3 -0.063 3.844 3.960 -0.088 0.000 0.177 82 G C 0.281 175.165 174.900 -0.026 0.000 1.017 82 G CA -0.245 44.840 45.100 -0.024 0.000 0.750 82 G HN 0.323 nan 8.290 nan 0.000 0.506 83 A N 0.392 123.198 122.820 -0.022 0.000 2.520 83 A HA 0.661 4.929 4.320 -0.088 0.000 0.235 83 A C 1.812 179.323 177.584 -0.121 0.000 1.065 83 A CA 1.248 53.258 52.037 -0.045 0.000 0.764 83 A CB 0.444 19.435 19.000 -0.016 0.000 1.002 83 A HN 1.713 nan 8.150 nan 0.000 0.502 84 A N 1.394 124.071 122.820 -0.238 0.000 2.014 84 A HA 0.382 4.649 4.320 -0.088 0.000 0.218 84 A C 1.165 178.488 177.584 -0.435 0.000 1.163 84 A CA 1.616 53.398 52.037 -0.424 0.000 0.652 84 A CB -0.533 17.984 19.000 -0.805 0.000 0.808 84 A HN 2.277 nan 8.150 nan 0.000 0.449 85 S N -3.529 111.981 115.700 -0.317 0.000 2.627 85 S HA 0.654 5.071 4.470 -0.088 0.000 0.268 85 S C -1.028 173.551 174.600 -0.035 0.000 1.130 85 S CA -0.042 58.097 58.200 -0.102 0.000 0.819 85 S CB 0.815 64.091 63.200 0.127 0.000 1.100 85 S HN 1.751 nan 8.310 nan 0.000 0.465 86 A N 1.820 124.564 122.820 -0.126 0.000 2.485 86 A HA 0.726 4.993 4.320 -0.088 0.000 0.285 86 A C -1.178 176.285 177.584 -0.202 0.000 1.045 86 A CA -0.643 51.370 52.037 -0.041 0.000 0.792 86 A CB 0.720 19.724 19.000 0.008 0.000 1.307 86 A HN 0.865 nan 8.150 nan 0.000 0.406 87 H N 0.995 120.144 119.070 0.131 0.000 2.797 87 H HA 0.615 5.119 4.556 -0.088 0.000 0.372 87 H C -1.271 174.192 175.328 0.226 0.000 1.168 87 H CA -0.302 55.833 56.048 0.145 0.000 1.163 87 H CB 2.289 32.072 29.762 0.035 0.000 1.778 87 H HN 0.801 nan 8.280 nan 0.000 0.551 88 Y N -0.545 119.880 120.300 0.209 0.000 2.485 88 Y HA 0.720 5.217 4.550 -0.088 0.000 0.345 88 Y C -1.159 174.868 175.900 0.211 0.000 0.998 88 Y CA -1.136 57.077 58.100 0.189 0.000 1.059 88 Y CB 1.535 40.073 38.460 0.130 0.000 1.234 88 Y HN 0.374 nan 8.280 nan 0.000 0.461 89 I N 3.389 124.088 120.570 0.214 0.000 2.497 89 I HA 0.534 4.652 4.170 -0.088 0.000 0.284 89 I C -0.610 175.711 176.117 0.339 0.000 1.060 89 I CA -1.118 60.301 61.300 0.198 0.000 1.071 89 I CB 1.797 40.015 38.000 0.362 0.000 1.216 89 I HN 0.950 nan 8.210 nan 0.000 0.442 90 A N 4.732 127.695 122.820 0.238 0.000 2.363 90 A HA 0.876 5.144 4.320 -0.088 0.000 0.270 90 A C 0.306 177.840 177.584 -0.083 0.000 1.121 90 A CA 0.083 52.204 52.037 0.139 0.000 0.800 90 A CB 0.620 19.697 19.000 0.128 0.000 1.052 90 A HN 0.913 nan 8.150 nan 0.000 0.493 91 G N -0.506 108.079 108.800 -0.360 0.000 2.495 91 G HA2 0.531 4.438 3.960 -0.088 0.000 0.294 91 G HA3 0.531 4.438 3.960 -0.088 0.000 0.294 91 G C -0.920 173.539 174.900 -0.735 0.000 1.397 91 G CA 0.243 44.603 45.100 -1.234 0.000 0.790 91 G HN 1.030 nan 8.290 nan 0.000 0.486 92 T N 0.314 114.431 114.554 -0.729 0.000 2.792 92 T HA 0.431 4.728 4.350 -0.088 0.000 0.280 92 T C 1.195 175.835 174.700 -0.099 0.000 0.990 92 T CA -0.626 61.308 62.100 -0.277 0.000 0.960 92 T CB 0.958 69.726 68.868 -0.167 0.000 0.939 92 T HN 0.296 nan 8.240 nan 0.000 0.439 93 M N 3.006 122.576 119.600 -0.050 0.000 2.630 93 M HA 0.093 4.520 4.480 -0.088 0.000 0.254 93 M C 1.683 178.024 176.300 0.068 0.000 1.092 93 M CA 0.812 56.110 55.300 -0.002 0.000 1.087 93 M CB -0.736 31.707 32.600 -0.261 0.000 1.453 93 M HN 0.759 nan 8.290 nan 0.000 0.509 94 E N 0.117 120.347 120.200 0.051 0.000 2.204 94 E HA -0.144 4.153 4.350 -0.088 0.000 0.195 94 E C 0.399 177.030 176.600 0.052 0.000 0.990 94 E CA 0.554 56.986 56.400 0.054 0.000 0.821 94 E CB 0.019 29.743 29.700 0.039 0.000 0.750 94 E HN 0.338 nan 8.360 nan 0.000 0.477 95 D N 0.339 120.778 120.400 0.065 0.000 2.428 95 D HA 0.027 4.614 4.640 -0.088 0.000 0.221 95 D C 0.850 177.225 176.300 0.124 0.000 1.123 95 D CA -0.184 53.867 54.000 0.085 0.000 0.869 95 D CB 0.756 41.604 40.800 0.080 0.000 1.032 95 D HN -0.149 nan 8.370 nan 0.000 0.506 96 M N 2.250 121.896 119.600 0.077 0.000 2.549 96 M HA -0.071 4.357 4.480 -0.088 0.000 0.260 96 M C 1.390 177.724 176.300 0.058 0.000 1.076 96 M CA 0.812 56.146 55.300 0.057 0.000 1.090 96 M CB -0.921 31.696 32.600 0.028 0.000 1.418 96 M HN 0.288 nan 8.290 nan 0.000 0.486 97 T N -0.778 113.826 114.554 0.083 0.000 3.035 97 T HA -0.021 4.276 4.350 -0.088 0.000 0.259 97 T C 1.474 176.237 174.700 0.106 0.000 1.078 97 T CA 0.371 62.516 62.100 0.075 0.000 1.132 97 T CB -0.304 68.608 68.868 0.073 0.000 0.900 97 T HN 0.323 nan 8.240 nan 0.000 0.480 98 F N 2.576 122.534 119.950 0.013 0.000 2.234 98 F HA 0.280 4.755 4.527 -0.087 0.000 0.296 98 F C 2.373 178.201 175.800 0.046 0.000 1.089 98 F CA 0.561 58.575 58.000 0.025 0.000 1.343 98 F CB -0.565 38.436 39.000 0.001 0.000 1.040 98 F HN 0.132 nan 8.300 nan 0.000 0.498 99 A N 0.336 123.093 122.820 -0.105 0.000 1.883 99 A HA -0.262 4.005 4.320 -0.088 0.000 0.217 99 A C 2.279 179.785 177.584 -0.131 0.000 1.186 99 A CA 1.965 53.890 52.037 -0.187 0.000 0.624 99 A CB -1.153 17.825 19.000 -0.036 0.000 0.822 99 A HN 0.573 nan 8.150 nan 0.000 0.444 100 E N -0.516 119.643 120.200 -0.069 0.000 2.051 100 E HA -0.257 4.040 4.350 -0.088 0.000 0.192 100 E C 2.244 178.798 176.600 -0.077 0.000 0.991 100 E CA 1.438 57.811 56.400 -0.045 0.000 0.799 100 E CB -0.167 29.521 29.700 -0.021 0.000 0.748 100 E HN 0.764 nan 8.360 nan 0.000 0.449 101 Q N -0.244 119.494 119.800 -0.103 0.000 2.002 101 Q HA -0.202 4.085 4.340 -0.088 0.000 0.204 101 Q C 2.131 178.027 176.000 -0.173 0.000 0.988 101 Q CA 1.834 57.571 55.803 -0.110 0.000 0.843 101 Q CB -0.417 28.286 28.738 -0.059 0.000 0.908 101 Q HN 0.359 nan 8.270 nan 0.000 0.420 102 F N 1.120 120.768 119.950 -0.504 0.000 2.063 102 F HA -0.319 4.154 4.527 -0.090 0.000 0.298 102 F C 2.020 177.653 175.800 -0.278 0.000 1.105 102 F CA 1.619 59.316 58.000 -0.505 0.000 1.215 102 F CB -0.470 38.006 39.000 -0.873 0.000 0.972 102 F HN -0.156 nan 8.300 nan 0.000 0.483 103 V N 0.531 120.316 119.914 -0.215 0.000 2.469 103 V HA -0.311 3.757 4.120 -0.088 0.000 0.251 103 V C 2.682 178.608 176.094 -0.280 0.000 1.064 103 V CA 1.787 63.930 62.300 -0.261 0.000 1.066 103 V CB -1.419 30.393 31.823 -0.019 0.000 0.667 103 V HN 0.596 nan 8.190 nan 0.000 0.461 104 A N -1.091 121.600 122.820 -0.215 0.000 1.930 104 A HA -0.192 4.075 4.320 -0.088 0.000 0.215 104 A C 2.150 179.602 177.584 -0.219 0.000 1.176 104 A CA 1.299 53.230 52.037 -0.177 0.000 0.632 104 A CB -0.334 18.595 19.000 -0.118 0.000 0.819 104 A HN 0.590 nan 8.150 nan 0.000 0.445 105 Q N -0.438 119.202 119.800 -0.267 0.000 2.096 105 Q HA -0.133 4.154 4.340 -0.088 0.000 0.204 105 Q C 2.272 178.066 176.000 -0.343 0.000 0.982 105 Q CA 1.551 57.193 55.803 -0.268 0.000 0.850 105 Q CB -0.370 28.220 28.738 -0.247 0.000 0.901 105 Q HN 0.660 nan 8.270 nan 0.000 0.422 106 A N 0.577 123.094 122.820 -0.505 0.000 2.119 106 A HA 0.027 4.295 4.320 -0.088 0.000 0.216 106 A C 2.116 179.509 177.584 -0.318 0.000 1.152 106 A CA 1.114 52.862 52.037 -0.481 0.000 0.708 106 A CB -0.572 17.999 19.000 -0.714 0.000 0.805 106 A HN 0.455 nan 8.150 nan 0.000 0.460 107 G N -0.031 108.606 108.800 -0.272 0.000 2.394 107 G HA2 -0.164 3.744 3.960 -0.088 0.000 0.215 107 G HA3 -0.164 3.744 3.960 -0.088 0.000 0.215 107 G C 1.650 176.448 174.900 -0.170 0.000 1.165 107 G CA 0.858 45.845 45.100 -0.188 0.000 0.784 107 G HN 0.505 nan 8.290 nan 0.000 0.535 108 K N 0.010 120.303 120.400 -0.177 0.000 2.032 108 K HA 0.039 4.306 4.320 -0.088 0.000 0.209 108 K C 2.467 178.959 176.600 -0.179 0.000 1.048 108 K CA 0.865 57.059 56.287 -0.155 0.000 0.927 108 K CB -0.352 32.061 32.500 -0.144 0.000 0.712 108 K HN 0.265 nan 8.250 nan 0.000 0.441 109 L N 0.067 121.136 121.223 -0.256 0.000 2.265 109 L HA -0.123 4.165 4.340 -0.088 0.000 0.215 109 L C 2.146 178.873 176.870 -0.238 0.000 1.117 109 L CA 1.047 55.668 54.840 -0.364 0.000 0.782 109 L CB -0.198 41.460 42.059 -0.668 0.000 0.914 109 L HN 0.273 nan 8.230 nan 0.000 0.441 110 M N -1.749 117.744 119.600 -0.179 0.000 2.304 110 M HA 0.253 4.680 4.480 -0.088 0.000 0.281 110 M C 1.205 177.398 176.300 -0.179 0.000 1.014 110 M CA 0.549 55.762 55.300 -0.145 0.000 1.054 110 M CB 1.111 33.642 32.600 -0.115 0.000 1.551 110 M HN 0.257 nan 8.290 nan 0.000 0.548 111 G N 1.439 110.153 108.800 -0.143 0.000 2.143 111 G HA2 -0.071 3.836 3.960 -0.088 0.000 0.248 111 G HA3 -0.071 3.836 3.960 -0.088 0.000 0.248 111 G C 0.249 175.080 174.900 -0.115 0.000 0.991 111 G CA 0.053 45.081 45.100 -0.121 0.000 0.689 111 G HN 0.827 nan 8.290 nan 0.000 0.522 112 G N -1.869 106.861 108.800 -0.117 0.000 2.343 112 G HA2 0.576 4.483 3.960 -0.088 0.000 0.289 112 G HA3 0.576 4.483 3.960 -0.088 0.000 0.289 112 G C -1.858 172.987 174.900 -0.091 0.000 1.295 112 G CA 0.016 45.059 45.100 -0.096 0.000 0.869 112 G HN 1.599 nan 8.290 nan 0.000 0.522 113 L N -0.110 121.072 121.223 -0.068 0.000 2.493 113 L HA 0.716 5.003 4.340 -0.088 0.000 0.265 113 L C -0.374 176.477 176.870 -0.031 0.000 0.954 113 L CA -0.500 54.310 54.840 -0.050 0.000 0.844 113 L CB 2.092 44.121 42.059 -0.050 0.000 1.302 113 L HN 0.639 nan 8.230 nan 0.000 0.405 114 D N 3.536 123.928 120.400 -0.014 0.000 2.514 114 D HA 0.189 4.776 4.640 -0.088 0.000 0.249 114 D C -0.045 176.261 176.300 0.010 0.000 1.036 114 D CA 0.603 54.601 54.000 -0.002 0.000 0.911 114 D CB 0.925 41.729 40.800 0.006 0.000 1.145 114 D HN 0.459 nan 8.370 nan 0.000 0.495 115 M N 1.290 120.901 119.600 0.019 0.000 2.386 115 M HA 0.376 4.803 4.480 -0.088 0.000 0.293 115 M C -2.189 174.126 176.300 0.025 0.000 1.120 115 M CA -0.808 54.507 55.300 0.025 0.000 0.909 115 M CB 2.758 35.380 32.600 0.036 0.000 1.661 115 M HN -0.177 nan 8.290 nan 0.000 0.452 116 L N 6.786 128.021 121.223 0.021 0.000 2.345 116 L HA 0.593 4.880 4.340 -0.088 0.000 0.274 116 L C -1.659 175.204 176.870 -0.012 0.000 0.999 116 L CA -0.133 54.718 54.840 0.018 0.000 0.849 116 L CB 1.186 43.261 42.059 0.028 0.000 1.220 116 L HN 0.694 nan 8.230 nan 0.000 0.422 117 I N 6.543 127.106 120.570 -0.013 0.000 2.306 117 I HA 0.257 4.375 4.170 -0.088 0.000 0.288 117 I C -0.578 175.481 176.117 -0.096 0.000 1.036 117 I CA -0.455 60.818 61.300 -0.044 0.000 1.221 117 I CB 0.843 38.834 38.000 -0.014 0.000 1.385 117 I HN 0.441 nan 8.210 nan 0.000 0.472 118 L N 6.438 127.541 121.223 -0.200 0.000 2.268 118 L HA 0.298 4.586 4.340 -0.088 0.000 0.289 118 L C 0.639 177.354 176.870 -0.259 0.000 1.064 118 L CA 0.016 54.581 54.840 -0.459 0.000 0.824 118 L CB 0.495 41.991 42.059 -0.938 0.000 1.202 118 L HN 0.588 nan 8.230 nan 0.000 0.433 119 N N 0.819 119.447 118.700 -0.120 0.000 2.380 119 N HA -0.056 4.631 4.740 -0.088 0.000 0.227 119 N C 0.580 176.149 175.510 0.098 0.000 1.139 119 N CA -0.211 52.858 53.050 0.032 0.000 0.843 119 N CB 0.486 38.987 38.487 0.024 0.000 1.327 119 N HN 0.633 nan 8.380 nan 0.000 0.470 120 H N 1.278 120.401 119.070 0.089 0.000 2.871 120 H HA 0.252 4.756 4.556 -0.088 0.000 0.355 120 H C 0.202 175.665 175.328 0.225 0.000 1.092 120 H CA 0.268 56.391 56.048 0.125 0.000 1.420 120 H CB 0.405 30.207 29.762 0.066 0.000 1.400 120 H HN 0.306 nan 8.280 nan 0.000 0.604 121 I N -0.774 119.909 120.570 0.188 0.000 2.969 121 I HA 0.383 4.500 4.170 -0.088 0.000 0.307 121 I C -0.026 176.217 176.117 0.209 0.000 1.149 121 I CA -1.218 60.175 61.300 0.155 0.000 1.008 121 I CB 2.394 40.499 38.000 0.176 0.000 1.232 121 I HN 0.548 nan 8.210 nan 0.000 0.435 122 T N 1.364 116.038 114.554 0.201 0.000 2.828 122 T HA 0.203 4.500 4.350 -0.088 0.000 0.290 122 T C 0.278 175.098 174.700 0.201 0.000 1.019 122 T CA -0.340 61.880 62.100 0.199 0.000 1.031 122 T CB 0.154 69.141 68.868 0.198 0.000 1.001 122 T HN 0.640 nan 8.240 nan 0.000 0.531 123 N N 3.350 122.151 118.700 0.168 0.000 2.412 123 N HA 0.112 4.799 4.740 -0.088 0.000 0.279 123 N C -0.332 175.268 175.510 0.150 0.000 1.287 123 N CA 0.335 53.460 53.050 0.126 0.000 0.948 123 N CB 0.223 38.755 38.487 0.075 0.000 1.255 123 N HN 0.531 nan 8.380 nan 0.000 0.485 124 T N 0.148 114.789 114.554 0.145 0.000 2.940 124 T HA 0.652 4.949 4.350 -0.088 0.000 0.288 124 T C 0.415 175.121 174.700 0.010 0.000 1.033 124 T CA -0.771 61.413 62.100 0.140 0.000 1.033 124 T CB 1.479 70.477 68.868 0.217 0.000 1.079 124 T HN 0.465 nan 8.240 nan 0.000 0.496 125 S N 0.597 116.283 115.700 -0.024 0.000 2.651 125 S HA 0.687 5.104 4.470 -0.088 0.000 0.279 125 S C -1.411 173.163 174.600 -0.043 0.000 1.148 125 S CA -0.991 57.179 58.200 -0.050 0.000 0.837 125 S CB 0.746 63.910 63.200 -0.060 0.000 1.138 125 S HN 0.346 nan 8.310 nan 0.000 0.478 126 L N 2.418 123.611 121.223 -0.050 0.000 2.325 126 L HA 0.525 4.812 4.340 -0.088 0.000 0.284 126 L C -0.351 176.502 176.870 -0.029 0.000 1.089 126 L CA 0.680 55.497 54.840 -0.038 0.000 0.836 126 L CB -0.563 41.468 42.059 -0.047 0.000 1.184 126 L HN 0.813 nan 8.230 nan 0.000 0.444 127 N N 2.381 121.073 118.700 -0.014 0.000 2.446 127 N HA 0.465 5.152 4.740 -0.088 0.000 0.272 127 N C -1.340 174.153 175.510 -0.028 0.000 1.127 127 N CA -0.935 52.095 53.050 -0.033 0.000 0.896 127 N CB 1.441 39.899 38.487 -0.048 0.000 1.658 127 N HN 0.263 nan 8.380 nan 0.000 0.483 128 L N 1.403 122.570 121.223 -0.093 0.000 2.483 128 L HA 0.190 4.477 4.340 -0.088 0.000 0.276 128 L C -0.126 176.634 176.870 -0.183 0.000 1.213 128 L CA 0.226 54.985 54.840 -0.135 0.000 0.843 128 L CB 0.052 41.965 42.059 -0.244 0.000 1.107 128 L HN 0.482 nan 8.230 nan 0.000 0.487 129 F N 1.836 121.674 119.950 -0.187 0.000 2.424 129 F HA 0.242 4.718 4.527 -0.086 0.000 0.356 129 F C 0.736 176.473 175.800 -0.106 0.000 1.110 129 F CA 0.101 58.035 58.000 -0.110 0.000 1.161 129 F CB 0.417 39.409 39.000 -0.013 0.000 1.115 129 F HN 0.474 nan 8.300 nan 0.000 0.507 130 H N 1.978 120.620 119.070 -0.713 0.000 2.302 130 H HA 0.128 4.632 4.556 -0.088 0.000 0.252 130 H C 0.213 175.032 175.328 -0.848 0.000 1.017 130 H CA 0.407 56.104 56.048 -0.586 0.000 1.404 130 H CB 0.565 30.161 29.762 -0.277 0.000 1.394 130 H HN 0.583 nan 8.280 nan 0.000 0.560 131 D N -0.697 119.401 120.400 -0.504 0.000 2.651 131 D HA -0.010 4.577 4.640 -0.088 0.000 0.280 131 D C -0.517 175.681 176.300 -0.169 0.000 1.496 131 D CA -0.012 53.801 54.000 -0.312 0.000 0.792 131 D CB -0.299 40.426 40.800 -0.125 0.000 1.144 131 D HN 0.061 nan 8.370 nan 0.000 0.470 132 D N 1.296 121.566 120.400 -0.216 0.000 2.688 132 D HA 0.064 4.651 4.640 -0.088 0.000 0.228 132 D C 0.989 177.470 176.300 0.301 0.000 1.116 132 D CA -0.255 53.803 54.000 0.097 0.000 1.023 132 D CB 0.203 41.095 40.800 0.153 0.000 1.100 132 D HN 0.186 nan 8.370 nan 0.000 0.487 133 I N 1.173 121.885 120.570 0.237 0.000 3.059 133 I HA -0.101 4.017 4.170 -0.088 0.000 0.270 133 I C 1.769 178.008 176.117 0.203 0.000 1.238 133 I CA 1.105 62.547 61.300 0.237 0.000 1.478 133 I CB -0.200 37.900 38.000 0.167 0.000 1.097 133 I HN 0.322 nan 8.210 nan 0.000 0.455 134 H N -1.136 118.012 119.070 0.129 0.000 2.326 134 H HA -0.227 4.277 4.556 -0.087 0.000 0.301 134 H C 2.260 177.679 175.328 0.151 0.000 1.081 134 H CA 2.149 58.266 56.048 0.115 0.000 1.334 134 H CB -0.098 29.724 29.762 0.100 0.000 1.385 134 H HN 0.483 nan 8.280 nan 0.000 0.504 135 H N -0.345 118.914 119.070 0.315 0.000 2.428 135 H HA -0.042 4.462 4.556 -0.087 0.000 0.296 135 H C 2.127 177.548 175.328 0.155 0.000 1.062 135 H CA 1.494 57.689 56.048 0.245 0.000 1.350 135 H CB -0.277 29.610 29.762 0.208 0.000 1.403 135 H HN 0.253 nan 8.280 nan 0.000 0.533 136 V N 0.758 120.703 119.914 0.052 0.000 2.358 136 V HA -0.215 3.852 4.120 -0.088 0.000 0.246 136 V C 2.690 178.734 176.094 -0.082 0.000 1.047 136 V CA 2.181 64.443 62.300 -0.064 0.000 1.035 136 V CB -0.536 31.296 31.823 0.014 0.000 0.658 136 V HN 0.417 nan 8.190 nan 0.000 0.452 137 R N 0.314 120.791 120.500 -0.039 0.000 2.075 137 R HA -0.169 4.118 4.340 -0.088 0.000 0.232 137 R C 2.429 178.688 176.300 -0.069 0.000 1.126 137 R CA 1.773 57.839 56.100 -0.057 0.000 0.963 137 R CB -0.256 30.006 30.300 -0.064 0.000 0.858 137 R HN 0.453 nan 8.270 nan 0.000 0.435 138 K N 0.072 120.423 120.400 -0.083 0.000 2.032 138 K HA -0.114 4.153 4.320 -0.088 0.000 0.209 138 K C 2.011 178.601 176.600 -0.016 0.000 1.048 138 K CA 1.906 58.172 56.287 -0.036 0.000 0.927 138 K CB -0.087 32.450 32.500 0.062 0.000 0.712 138 K HN 0.111 nan 8.250 nan 0.000 0.441 139 S N 0.779 116.421 115.700 -0.098 0.000 2.359 139 S HA -0.181 4.236 4.470 -0.088 0.000 0.223 139 S C 1.945 176.512 174.600 -0.055 0.000 1.039 139 S CA 1.630 59.763 58.200 -0.112 0.000 1.042 139 S CB -0.181 62.868 63.200 -0.252 0.000 0.915 139 S HN 0.281 nan 8.310 nan 0.000 0.439 140 M N 1.363 120.934 119.600 -0.049 0.000 2.065 140 M HA -0.086 4.341 4.480 -0.088 0.000 0.259 140 M C 2.145 178.500 176.300 0.092 0.000 1.069 140 M CA 1.453 56.771 55.300 0.030 0.000 1.110 140 M CB -1.640 30.971 32.600 0.019 0.000 1.328 140 M HN 0.232 nan 8.290 nan 0.000 0.405 141 E N 0.057 120.284 120.200 0.046 0.000 2.070 141 E HA -0.145 4.152 4.350 -0.088 0.000 0.197 141 E C 2.282 178.927 176.600 0.075 0.000 1.004 141 E CA 1.448 57.875 56.400 0.044 0.000 0.805 141 E CB -0.430 29.283 29.700 0.022 0.000 0.744 141 E HN 0.372 nan 8.360 nan 0.000 0.451 142 V N 1.892 121.864 119.914 0.097 0.000 2.300 142 V HA -0.152 3.915 4.120 -0.088 0.000 0.241 142 V C 1.774 177.968 176.094 0.165 0.000 1.034 142 V CA 1.523 63.939 62.300 0.193 0.000 1.021 142 V CB -0.540 31.402 31.823 0.198 0.000 0.662 142 V HN 0.132 nan 8.190 nan 0.000 0.458 143 N N -0.473 118.221 118.700 -0.009 0.000 2.381 143 N HA -0.097 4.591 4.740 -0.088 0.000 0.182 143 N C 1.303 176.509 175.510 -0.506 0.000 1.025 143 N CA 1.439 54.329 53.050 -0.266 0.000 0.888 143 N CB -0.132 38.219 38.487 -0.226 0.000 0.965 143 N HN 0.610 nan 8.380 nan 0.000 0.438 144 F N -0.427 119.317 119.950 -0.344 0.000 2.463 144 F HA 0.347 4.815 4.527 -0.098 0.000 0.271 144 F C 1.729 177.470 175.800 -0.099 0.000 0.888 144 F CA -0.254 57.566 58.000 -0.301 0.000 1.149 144 F CB -0.528 38.342 39.000 -0.217 0.000 1.071 144 F HN -0.160 nan 8.300 nan 0.000 0.802 145 L N 0.690 121.685 121.223 -0.380 0.000 2.141 145 L HA -0.110 4.177 4.340 -0.088 0.000 0.209 145 L C 2.540 179.274 176.870 -0.227 0.000 1.094 145 L CA 1.605 56.140 54.840 -0.508 0.000 0.763 145 L CB -0.411 41.538 42.059 -0.182 0.000 0.908 145 L HN 0.481 nan 8.230 nan 0.000 0.437 146 S N -1.456 114.253 115.700 0.014 0.000 2.402 146 S HA -0.223 4.194 4.470 -0.088 0.000 0.229 146 S C 1.934 176.666 174.600 0.221 0.000 1.021 146 S CA 0.764 59.053 58.200 0.150 0.000 0.974 146 S CB -0.711 62.670 63.200 0.301 0.000 0.800 146 S HN 0.400 nan 8.310 nan 0.000 0.484 147 Y N 2.197 122.493 120.300 -0.006 0.000 2.165 147 Y HA -0.043 4.451 4.550 -0.093 0.000 0.286 147 Y C 2.813 178.782 175.900 0.114 0.000 1.155 147 Y CA 0.387 58.539 58.100 0.087 0.000 1.164 147 Y CB -1.124 37.415 38.460 0.131 0.000 0.978 147 Y HN 0.145 nan 8.280 nan 0.000 0.513 148 V N -1.203 118.720 119.914 0.016 0.000 2.343 148 V HA -0.260 3.808 4.120 -0.088 0.000 0.247 148 V C 2.328 178.404 176.094 -0.029 0.000 1.051 148 V CA 1.522 63.732 62.300 -0.151 0.000 1.036 148 V CB -1.036 30.384 31.823 -0.671 0.000 0.654 148 V HN 0.210 nan 8.190 nan 0.000 0.451 149 V N -0.167 119.721 119.914 -0.044 0.000 2.261 149 V HA -0.276 3.791 4.120 -0.088 0.000 0.246 149 V C 2.366 178.481 176.094 0.036 0.000 1.047 149 V CA 2.167 64.463 62.300 -0.006 0.000 1.015 149 V CB -0.590 31.227 31.823 -0.011 0.000 0.642 149 V HN 0.427 nan 8.190 nan 0.000 0.446 150 L N -0.312 120.943 121.223 0.053 0.000 2.021 150 L HA -0.271 4.017 4.340 -0.088 0.000 0.215 150 L C 2.646 179.570 176.870 0.090 0.000 1.074 150 L CA 2.336 57.213 54.840 0.062 0.000 0.760 150 L CB -1.130 40.954 42.059 0.042 0.000 0.889 150 L HN 0.348 nan 8.230 nan 0.000 0.433 151 T N -0.814 113.828 114.554 0.147 0.000 2.684 151 T HA -0.173 4.124 4.350 -0.088 0.000 0.267 151 T C 1.952 176.743 174.700 0.152 0.000 1.036 151 T CA 1.546 63.769 62.100 0.204 0.000 1.148 151 T CB -0.237 68.856 68.868 0.375 0.000 0.863 151 T HN 0.079 nan 8.240 nan 0.000 0.436 152 V N 1.469 121.454 119.914 0.118 0.000 2.490 152 V HA -0.166 3.901 4.120 -0.088 0.000 0.250 152 V C 2.740 178.867 176.094 0.055 0.000 1.061 152 V CA 1.701 64.052 62.300 0.087 0.000 1.064 152 V CB -1.019 30.839 31.823 0.059 0.000 0.670 152 V HN 0.534 nan 8.190 nan 0.000 0.461 153 A N -0.461 122.384 122.820 0.043 0.000 1.970 153 A HA 0.168 4.435 4.320 -0.088 0.000 0.216 153 A C 2.292 179.881 177.584 0.010 0.000 1.170 153 A CA 1.436 53.483 52.037 0.016 0.000 0.645 153 A CB -0.412 18.591 19.000 0.006 0.000 0.816 153 A HN 0.531 nan 8.150 nan 0.000 0.447 154 A N -0.909 121.929 122.820 0.030 0.000 2.072 154 A HA 0.227 4.494 4.320 -0.088 0.000 0.216 154 A C 1.940 179.533 177.584 0.015 0.000 1.156 154 A CA 1.053 53.101 52.037 0.018 0.000 0.701 154 A CB -0.401 18.623 19.000 0.039 0.000 0.816 154 A HN 0.429 nan 8.150 nan 0.000 0.458 155 L N 0.553 121.796 121.223 0.034 0.000 2.012 155 L HA -0.052 4.235 4.340 -0.088 0.000 0.210 155 L C -0.760 176.099 176.870 -0.019 0.000 1.073 155 L CA 2.297 57.147 54.840 0.018 0.000 0.748 155 L CB -1.084 41.005 42.059 0.050 0.000 0.891 155 L HN 0.149 nan 8.230 nan 0.000 0.431 156 P HA -0.207 nan 4.420 nan 0.000 0.216 156 P C 1.983 179.262 177.300 -0.036 0.000 1.153 156 P CA 1.849 64.933 63.100 -0.027 0.000 0.858 156 P CB -0.077 31.609 31.700 -0.022 0.000 0.789 157 M N -2.115 117.463 119.600 -0.036 0.000 2.288 157 M HA -0.040 4.387 4.480 -0.088 0.000 0.266 157 M C 2.007 178.283 176.300 -0.041 0.000 1.072 157 M CA 1.301 56.576 55.300 -0.042 0.000 1.132 157 M CB -0.520 32.050 32.600 -0.049 0.000 1.386 157 M HN -0.075 nan 8.290 nan 0.000 0.432 158 L N -0.225 120.977 121.223 -0.035 0.000 2.093 158 L HA -0.194 4.093 4.340 -0.088 0.000 0.208 158 L C 2.299 179.136 176.870 -0.055 0.000 1.085 158 L CA 1.212 56.030 54.840 -0.036 0.000 0.755 158 L CB -0.561 41.484 42.059 -0.022 0.000 0.904 158 L HN 0.257 nan 8.230 nan 0.000 0.435 159 K N -0.252 120.106 120.400 -0.071 0.000 2.152 159 K HA -0.220 4.047 4.320 -0.088 0.000 0.206 159 K C 2.154 178.718 176.600 -0.061 0.000 1.048 159 K CA 1.278 57.513 56.287 -0.086 0.000 0.933 159 K CB -0.068 32.377 32.500 -0.092 0.000 0.721 159 K HN 0.380 nan 8.250 nan 0.000 0.447 160 Q N -0.076 119.694 119.800 -0.050 0.000 2.119 160 Q HA -0.086 4.201 4.340 -0.088 0.000 0.201 160 Q C 1.707 177.684 176.000 -0.038 0.000 0.972 160 Q CA 1.623 57.401 55.803 -0.042 0.000 0.847 160 Q CB 0.198 28.912 28.738 -0.041 0.000 0.903 160 Q HN 0.290 nan 8.270 nan 0.000 0.433 161 S N -0.465 115.212 115.700 -0.038 0.000 2.572 161 S HA 0.074 4.491 4.470 -0.088 0.000 0.228 161 S C 0.082 174.666 174.600 -0.027 0.000 0.963 161 S CA -0.346 57.835 58.200 -0.031 0.000 0.939 161 S CB 0.161 63.343 63.200 -0.030 0.000 0.804 161 S HN 0.255 nan 8.310 nan 0.000 0.480 162 N N 1.959 120.638 118.700 -0.035 0.000 2.707 162 N HA -0.118 4.570 4.740 -0.088 0.000 0.253 162 N C 0.418 175.915 175.510 -0.022 0.000 0.998 162 N CA 1.023 54.052 53.050 -0.034 0.000 0.751 162 N CB -1.565 36.906 38.487 -0.026 0.000 0.920 162 N HN 0.734 nan 8.380 nan 0.000 0.539 163 G N -1.341 107.446 108.800 -0.022 0.000 2.531 163 G HA2 0.643 4.550 3.960 -0.088 0.000 0.253 163 G HA3 0.643 4.550 3.960 -0.088 0.000 0.253 163 G C -0.356 174.548 174.900 0.006 0.000 1.439 163 G CA -0.166 44.931 45.100 -0.005 0.000 1.056 163 G HN 0.236 nan 8.290 nan 0.000 0.555 164 S N -1.067 114.644 115.700 0.019 0.000 2.536 164 S HA 0.545 4.962 4.470 -0.088 0.000 0.287 164 S C -0.775 173.847 174.600 0.037 0.000 1.101 164 S CA -0.384 57.834 58.200 0.031 0.000 0.950 164 S CB 1.819 65.037 63.200 0.029 0.000 1.056 164 S HN 0.448 nan 8.310 nan 0.000 0.481 165 I N 2.262 122.865 120.570 0.054 0.000 2.339 165 I HA 0.411 4.528 4.170 -0.088 0.000 0.290 165 I C -0.935 175.174 176.117 -0.013 0.000 0.994 165 I CA -0.844 60.480 61.300 0.039 0.000 1.191 165 I CB 1.469 39.535 38.000 0.111 0.000 1.343 165 I HN 0.259 nan 8.210 nan 0.000 0.458 166 V N 7.443 127.330 119.914 -0.046 0.000 2.370 166 V HA 0.360 4.427 4.120 -0.088 0.000 0.283 166 V C -0.040 175.983 176.094 -0.117 0.000 1.023 166 V CA -0.648 61.611 62.300 -0.068 0.000 0.857 166 V CB 1.897 33.693 31.823 -0.044 0.000 0.985 166 V HN 0.394 nan 8.190 nan 0.000 0.443 167 V N 5.859 125.690 119.914 -0.139 0.000 2.378 167 V HA 0.379 4.446 4.120 -0.088 0.000 0.288 167 V C -0.065 176.010 176.094 -0.031 0.000 1.016 167 V CA -0.631 61.593 62.300 -0.126 0.000 0.840 167 V CB 1.914 33.542 31.823 -0.326 0.000 0.994 167 V HN 0.621 nan 8.190 nan 0.000 0.431 168 V N 4.501 124.438 119.914 0.039 0.000 2.432 168 V HA 0.494 4.561 4.120 -0.088 0.000 0.271 168 V C 0.479 176.597 176.094 0.040 0.000 1.046 168 V CA 0.474 62.796 62.300 0.036 0.000 0.945 168 V CB 1.158 33.007 31.823 0.043 0.000 0.992 168 V HN 0.943 nan 8.190 nan 0.000 0.471 169 S N 3.292 119.007 115.700 0.026 0.000 3.137 169 S HA 0.871 5.288 4.470 -0.088 0.000 0.292 169 S C -0.409 174.230 174.600 0.064 0.000 1.041 169 S CA -0.275 57.931 58.200 0.010 0.000 0.956 169 S CB 1.972 65.161 63.200 -0.018 0.000 1.360 169 S HN 0.796 nan 8.310 nan 0.000 0.690 170 S N -0.264 115.478 115.700 0.070 0.000 2.587 170 S HA 0.420 4.837 4.470 -0.088 0.000 0.269 170 S C 0.557 175.230 174.600 0.121 0.000 1.154 170 S CA -0.769 57.513 58.200 0.137 0.000 0.824 170 S CB 0.821 64.184 63.200 0.270 0.000 1.118 170 S HN 0.572 nan 8.310 nan 0.000 0.462 171 L N 1.071 122.381 121.223 0.145 0.000 2.079 171 L HA -0.153 4.134 4.340 -0.088 0.000 0.210 171 L C 2.594 179.619 176.870 0.259 0.000 1.081 171 L CA 1.807 56.750 54.840 0.172 0.000 0.752 171 L CB -0.572 41.609 42.059 0.203 0.000 0.896 171 L HN 0.956 nan 8.230 nan 0.000 0.433 172 A N -0.242 122.786 122.820 0.347 0.000 2.178 172 A HA -0.059 4.208 4.320 -0.088 0.000 0.218 172 A C 2.029 179.818 177.584 0.342 0.000 1.157 172 A CA 1.375 53.671 52.037 0.431 0.000 0.689 172 A CB -0.733 18.568 19.000 0.501 0.000 0.787 172 A HN 0.464 nan 8.150 nan 0.000 0.465 173 G N -1.950 106.920 108.800 0.117 0.000 3.189 173 G HA2 0.242 4.149 3.960 -0.088 0.000 0.225 173 G HA3 0.242 4.149 3.960 -0.088 0.000 0.225 173 G C 1.161 175.650 174.900 -0.685 0.000 1.159 173 G CA 0.077 45.076 45.100 -0.168 0.000 0.763 173 G HN 0.277 nan 8.290 nan 0.000 0.549 174 K N -0.457 119.710 120.400 -0.389 0.000 2.504 174 K HA 0.230 4.498 4.320 -0.088 0.000 0.203 174 K C 0.468 176.970 176.600 -0.163 0.000 1.350 174 K CA 0.443 56.493 56.287 -0.396 0.000 0.953 174 K CB 1.232 33.624 32.500 -0.180 0.000 1.243 174 K HN 0.314 nan 8.250 nan 0.000 0.534 175 V N -2.135 117.782 119.914 0.004 0.000 3.130 175 V HA 0.841 4.909 4.120 -0.088 0.000 0.310 175 V C -1.138 174.919 176.094 -0.061 0.000 1.158 175 V CA -1.371 60.921 62.300 -0.013 0.000 1.029 175 V CB 1.794 33.495 31.823 -0.204 0.000 1.057 175 V HN 0.014 nan 8.190 nan 0.000 0.436 176 A N 1.933 124.637 122.820 -0.193 0.000 2.269 176 A HA 0.799 5.066 4.320 -0.088 0.000 0.302 176 A C -0.955 176.414 177.584 -0.358 0.000 1.266 176 A CA -0.302 51.624 52.037 -0.186 0.000 0.894 176 A CB -0.409 18.507 19.000 -0.140 0.000 1.147 176 A HN 0.887 nan 8.150 nan 0.000 0.537 177 Y N 2.305 122.639 120.300 0.058 0.000 2.509 177 Y HA 0.549 5.046 4.550 -0.088 0.000 0.341 177 Y C -1.943 173.972 175.900 0.025 0.000 1.038 177 Y CA -2.139 55.984 58.100 0.038 0.000 1.089 177 Y CB 1.439 39.924 38.460 0.042 0.000 1.241 177 Y HN 0.515 nan 8.280 nan 0.000 0.468 178 P HA 0.353 nan 4.420 nan 0.000 0.279 178 P C -0.421 176.934 177.300 0.091 0.000 1.252 178 P CA -0.389 62.773 63.100 0.103 0.000 0.811 178 P CB 0.723 32.471 31.700 0.080 0.000 1.035 179 M N -1.407 118.235 119.600 0.069 0.000 2.970 179 M HA -0.172 4.255 4.480 -0.088 0.000 0.202 179 M C 0.193 176.533 176.300 0.065 0.000 0.601 179 M CA 0.932 56.264 55.300 0.053 0.000 0.767 179 M CB -2.440 30.174 32.600 0.023 0.000 2.747 179 M HN 0.260 nan 8.290 nan 0.000 0.312 180 V N -4.172 115.800 119.914 0.097 0.000 3.070 180 V HA 0.708 4.775 4.120 -0.088 0.000 0.355 180 V C 1.410 177.604 176.094 0.167 0.000 1.400 180 V CA 0.362 62.742 62.300 0.135 0.000 1.170 180 V CB 0.177 32.073 31.823 0.121 0.000 1.169 180 V HN 0.345 nan 8.190 nan 0.000 0.554 181 A N 1.573 124.445 122.820 0.087 0.000 1.865 181 A HA 0.019 4.286 4.320 -0.088 0.000 0.217 181 A C 2.455 180.008 177.584 -0.052 0.000 1.191 181 A CA 2.789 54.811 52.037 -0.024 0.000 0.623 181 A CB -0.830 18.092 19.000 -0.130 0.000 0.826 181 A HN 1.316 nan 8.150 nan 0.000 0.444 182 A N -1.586 121.229 122.820 -0.008 0.000 1.883 182 A HA -0.135 4.132 4.320 -0.088 0.000 0.217 182 A C 2.188 179.758 177.584 -0.024 0.000 1.186 182 A CA 1.794 53.793 52.037 -0.064 0.000 0.624 182 A CB -0.918 18.035 19.000 -0.079 0.000 0.822 182 A HN 0.794 nan 8.150 nan 0.000 0.444 183 Y N 1.088 121.369 120.300 -0.031 0.000 2.114 183 Y HA -0.224 4.276 4.550 -0.084 0.000 0.284 183 Y C 2.964 178.871 175.900 0.012 0.000 1.143 183 Y CA 2.307 60.407 58.100 -0.001 0.000 1.135 183 Y CB -0.488 38.008 38.460 0.058 0.000 0.980 183 Y HN 0.371 nan 8.280 nan 0.000 0.499 184 S N 0.438 116.259 115.700 0.202 0.000 2.383 184 S HA -0.253 4.164 4.470 -0.088 0.000 0.229 184 S C 2.199 176.832 174.600 0.056 0.000 1.030 184 S CA 1.431 59.730 58.200 0.165 0.000 1.002 184 S CB -0.937 62.386 63.200 0.205 0.000 0.829 184 S HN 0.626 nan 8.310 nan 0.000 0.467 185 A N 1.577 124.345 122.820 -0.087 0.000 1.902 185 A HA -0.057 4.210 4.320 -0.088 0.000 0.217 185 A C 2.554 180.046 177.584 -0.153 0.000 1.181 185 A CA 2.313 54.254 52.037 -0.161 0.000 0.623 185 A CB -1.320 17.557 19.000 -0.205 0.000 0.818 185 A HN 0.915 nan 8.150 nan 0.000 0.443 186 S N -0.341 115.245 115.700 -0.188 0.000 2.368 186 S HA -0.118 4.299 4.470 -0.088 0.000 0.224 186 S C 1.832 176.299 174.600 -0.221 0.000 1.029 186 S CA 1.206 59.268 58.200 -0.230 0.000 0.988 186 S CB -0.224 62.850 63.200 -0.211 0.000 0.838 186 S HN 0.419 nan 8.310 nan 0.000 0.462 187 K N 1.082 121.343 120.400 -0.232 0.000 2.097 187 K HA 0.140 4.408 4.320 -0.088 0.000 0.205 187 K C 1.690 178.250 176.600 -0.067 0.000 1.050 187 K CA 0.943 57.117 56.287 -0.188 0.000 0.938 187 K CB -0.919 31.433 32.500 -0.247 0.000 0.718 187 K HN 0.486 nan 8.250 nan 0.000 0.442 188 F N 1.442 121.295 119.950 -0.163 0.000 2.126 188 F HA -0.240 4.236 4.527 -0.086 0.000 0.299 188 F C 2.422 178.129 175.800 -0.154 0.000 1.096 188 F CA 1.321 59.245 58.000 -0.126 0.000 1.255 188 F CB -0.323 38.600 39.000 -0.129 0.000 0.997 188 F HN 0.038 nan 8.300 nan 0.000 0.479 189 A N 0.013 122.772 122.820 -0.102 0.000 1.933 189 A HA -0.156 4.112 4.320 -0.088 0.000 0.218 189 A C 2.195 179.669 177.584 -0.184 0.000 1.175 189 A CA 1.373 53.170 52.037 -0.401 0.000 0.628 189 A CB -1.019 17.367 19.000 -1.024 0.000 0.814 189 A HN 0.404 nan 8.150 nan 0.000 0.444 190 L N -0.612 120.634 121.223 0.038 0.000 2.017 190 L HA -0.214 4.073 4.340 -0.088 0.000 0.208 190 L C 2.524 179.619 176.870 0.374 0.000 1.073 190 L CA 1.726 56.801 54.840 0.393 0.000 0.745 190 L CB -0.592 41.579 42.059 0.187 0.000 0.894 190 L HN 0.417 nan 8.230 nan 0.000 0.432 191 D N 0.150 120.629 120.400 0.133 0.000 2.103 191 D HA -0.186 4.402 4.640 -0.088 0.000 0.190 191 D C 2.049 178.419 176.300 0.117 0.000 0.997 191 D CA 1.807 55.855 54.000 0.079 0.000 0.833 191 D CB -0.317 40.434 40.800 -0.082 0.000 0.961 191 D HN 0.248 nan 8.370 nan 0.000 0.447 192 G N -0.686 108.166 108.800 0.086 0.000 2.440 192 G HA2 -0.284 3.623 3.960 -0.088 0.000 0.218 192 G HA3 -0.284 3.623 3.960 -0.088 0.000 0.218 192 G C 1.735 176.699 174.900 0.105 0.000 1.154 192 G CA 0.824 45.968 45.100 0.074 0.000 0.767 192 G HN 0.392 nan 8.290 nan 0.000 0.552 193 F N 0.355 120.330 119.950 0.041 0.000 2.060 193 F HA 0.109 4.621 4.527 -0.024 0.000 0.295 193 F C 2.367 178.088 175.800 -0.132 0.000 1.120 193 F CA 1.366 59.346 58.000 -0.033 0.000 1.205 193 F CB -0.091 38.936 39.000 0.046 0.000 0.986 193 F HN 0.110 nan 8.300 nan 0.000 0.470 194 F N 0.268 120.282 119.950 0.106 0.000 2.234 194 F HA -0.152 4.315 4.527 -0.099 0.000 0.299 194 F C 2.598 178.321 175.800 -0.128 0.000 1.087 194 F CA 1.364 59.340 58.000 -0.041 0.000 1.340 194 F CB -0.948 38.128 39.000 0.127 0.000 1.031 194 F HN -0.101 nan 8.300 nan 0.000 0.500 195 S N -0.748 115.002 115.700 0.082 0.000 2.368 195 S HA -0.233 4.184 4.470 -0.088 0.000 0.225 195 S C 2.260 176.807 174.600 -0.088 0.000 1.030 195 S CA 1.451 59.656 58.200 0.009 0.000 0.999 195 S CB -0.645 62.570 63.200 0.024 0.000 0.844 195 S HN 0.410 nan 8.310 nan 0.000 0.459 196 S N 1.052 116.656 115.700 -0.159 0.000 2.383 196 S HA -0.037 4.380 4.470 -0.088 0.000 0.227 196 S C 1.806 176.202 174.600 -0.339 0.000 1.026 196 S CA 0.644 58.715 58.200 -0.216 0.000 0.981 196 S CB -0.338 62.728 63.200 -0.222 0.000 0.818 196 S HN 0.298 nan 8.310 nan 0.000 0.472 197 I N 2.020 122.273 120.570 -0.529 0.000 2.252 197 I HA -0.060 4.057 4.170 -0.088 0.000 0.245 197 I C 2.655 178.366 176.117 -0.677 0.000 1.102 197 I CA 1.202 62.072 61.300 -0.717 0.000 1.385 197 I CB -1.413 36.051 38.000 -0.894 0.000 1.064 197 I HN 0.426 nan 8.210 nan 0.000 0.414 198 R N 1.266 121.552 120.500 -0.358 0.000 2.094 198 R HA -0.248 4.039 4.340 -0.088 0.000 0.239 198 R C 2.252 178.493 176.300 -0.098 0.000 1.137 198 R CA 1.907 57.915 56.100 -0.154 0.000 0.943 198 R CB -0.065 30.224 30.300 -0.019 0.000 0.850 198 R HN 0.076 nan 8.270 nan 0.000 0.433 199 K N 0.669 121.009 120.400 -0.099 0.000 2.113 199 K HA -0.162 4.105 4.320 -0.088 0.000 0.208 199 K C 1.937 178.507 176.600 -0.049 0.000 1.047 199 K CA 1.990 58.248 56.287 -0.048 0.000 0.928 199 K CB -0.075 32.401 32.500 -0.041 0.000 0.716 199 K HN 0.368 nan 8.250 nan 0.000 0.446 200 E N -1.188 118.931 120.200 -0.135 0.000 2.106 200 E HA -0.157 4.140 4.350 -0.088 0.000 0.192 200 E C 1.666 178.303 176.600 0.063 0.000 0.984 200 E CA 0.851 57.199 56.400 -0.087 0.000 0.806 200 E CB -0.096 29.496 29.700 -0.179 0.000 0.750 200 E HN 0.306 nan 8.360 nan 0.000 0.458 201 Y N 0.898 121.187 120.300 -0.019 0.000 2.293 201 Y HA -0.115 4.425 4.550 -0.017 0.000 0.291 201 Y C 2.550 178.451 175.900 0.001 0.000 1.137 201 Y CA 0.466 58.563 58.100 -0.005 0.000 1.202 201 Y CB -0.685 37.778 38.460 0.004 0.000 0.990 201 Y HN -0.046 nan 8.280 nan 0.000 0.537 202 S N -0.063 115.729 115.700 0.153 0.000 2.343 202 S HA -0.168 4.249 4.470 -0.088 0.000 0.219 202 S C 2.375 177.017 174.600 0.071 0.000 1.033 202 S CA 1.780 60.034 58.200 0.090 0.000 1.014 202 S CB -0.907 62.331 63.200 0.063 0.000 0.915 202 S HN 0.387 nan 8.310 nan 0.000 0.435 203 V N 0.019 119.970 119.914 0.062 0.000 2.295 203 V HA -0.085 3.982 4.120 -0.088 0.000 0.246 203 V C 2.126 178.252 176.094 0.053 0.000 1.049 203 V CA 2.212 64.542 62.300 0.050 0.000 1.024 203 V CB -1.270 30.576 31.823 0.038 0.000 0.648 203 V HN 0.458 nan 8.190 nan 0.000 0.447 204 S N -0.746 114.998 115.700 0.074 0.000 2.555 204 S HA 0.006 4.424 4.470 -0.088 0.000 0.230 204 S C 1.220 175.852 174.600 0.054 0.000 0.978 204 S CA 0.825 59.067 58.200 0.071 0.000 0.934 204 S CB -0.717 62.550 63.200 0.111 0.000 0.766 204 S HN 0.711 nan 8.310 nan 0.000 0.533 205 R N -0.509 120.025 120.500 0.056 0.000 3.770 205 R HA -0.114 4.173 4.340 -0.088 0.000 0.305 205 R C -0.714 175.589 176.300 0.006 0.000 1.184 205 R CA 0.452 56.571 56.100 0.031 0.000 0.823 205 R CB -2.347 27.964 30.300 0.018 0.000 1.285 205 R HN 0.198 nan 8.270 nan 0.000 0.499 206 V N 1.338 121.253 119.914 0.002 0.000 2.508 206 V HA 0.046 4.113 4.120 -0.088 0.000 0.281 206 V C 0.950 176.977 176.094 -0.112 0.000 1.041 206 V CA -0.026 62.202 62.300 -0.120 0.000 1.016 206 V CB 1.362 32.978 31.823 -0.345 0.000 0.984 206 V HN 0.207 nan 8.190 nan 0.000 0.478 207 N N 4.947 123.579 118.700 -0.113 0.000 3.324 207 N HA 0.211 4.898 4.740 -0.088 0.000 0.302 207 N C -0.996 174.462 175.510 -0.087 0.000 1.360 207 N CA 0.045 53.054 53.050 -0.068 0.000 1.190 207 N CB 0.334 38.796 38.487 -0.042 0.000 1.462 207 N HN 0.399 nan 8.380 nan 0.000 0.532 208 V N 1.337 121.176 119.914 -0.126 0.000 2.443 208 V HA 0.327 4.394 4.120 -0.088 0.000 0.293 208 V C 0.087 176.205 176.094 0.039 0.000 1.021 208 V CA -1.017 61.229 62.300 -0.089 0.000 0.848 208 V CB 1.314 33.009 31.823 -0.213 0.000 0.998 208 V HN 0.506 nan 8.190 nan 0.000 0.424 209 S N 6.020 121.753 115.700 0.054 0.000 2.572 209 S HA 0.609 5.026 4.470 -0.088 0.000 0.279 209 S C -0.428 174.244 174.600 0.120 0.000 1.341 209 S CA -0.300 57.950 58.200 0.084 0.000 1.043 209 S CB 0.704 63.933 63.200 0.049 0.000 0.887 209 S HN 0.545 nan 8.310 nan 0.000 0.516 210 I N 2.305 122.949 120.570 0.125 0.000 2.448 210 I HA 0.232 4.350 4.170 -0.088 0.000 0.281 210 I C -0.548 175.601 176.117 0.053 0.000 1.027 210 I CA -0.367 61.005 61.300 0.120 0.000 1.111 210 I CB 1.942 40.056 38.000 0.189 0.000 1.236 210 I HN 0.645 nan 8.210 nan 0.000 0.452 211 T N 6.928 121.488 114.554 0.010 0.000 2.758 211 T HA 0.438 4.735 4.350 -0.088 0.000 0.285 211 T C -0.494 174.179 174.700 -0.045 0.000 0.981 211 T CA -0.350 61.737 62.100 -0.022 0.000 0.965 211 T CB 1.448 70.296 68.868 -0.033 0.000 0.927 211 T HN 0.220 nan 8.240 nan 0.000 0.448 212 L N 4.561 125.761 121.223 -0.038 0.000 2.272 212 L HA 0.535 4.823 4.340 -0.088 0.000 0.289 212 L C -0.735 176.114 176.870 -0.035 0.000 1.032 212 L CA -0.464 54.355 54.840 -0.033 0.000 0.810 212 L CB 0.201 42.261 42.059 0.002 0.000 1.205 212 L HN 0.732 nan 8.230 nan 0.000 0.422 213 C N 4.870 124.157 119.300 -0.022 0.000 2.285 213 C HA 0.518 4.925 4.460 -0.088 0.000 0.335 213 C C 0.255 175.279 174.990 0.057 0.000 1.267 213 C CA -1.149 57.869 59.018 -0.000 0.000 1.762 213 C CB 0.298 28.032 27.740 -0.010 0.000 2.365 213 C HN 0.543 nan 8.230 nan 0.000 0.527 214 V N 5.891 125.885 119.914 0.133 0.000 2.288 214 V HA 0.259 4.326 4.120 -0.088 0.000 0.266 214 V C 0.131 176.328 176.094 0.173 0.000 1.048 214 V CA 0.055 62.453 62.300 0.165 0.000 0.842 214 V CB 0.023 31.990 31.823 0.240 0.000 1.064 214 V HN 0.708 nan 8.190 nan 0.000 0.472 215 L N 4.040 125.343 121.223 0.133 0.000 2.307 215 L HA 0.679 4.966 4.340 -0.088 0.000 0.282 215 L C 1.161 178.101 176.870 0.118 0.000 1.051 215 L CA -0.151 54.776 54.840 0.145 0.000 0.804 215 L CB 1.211 43.337 42.059 0.112 0.000 1.197 215 L HN 0.653 nan 8.230 nan 0.000 0.431 216 G N 1.756 110.622 108.800 0.110 0.000 2.508 216 G HA2 0.326 4.233 3.960 -0.088 0.000 0.278 216 G HA3 0.326 4.233 3.960 -0.088 0.000 0.278 216 G C -0.537 174.389 174.900 0.043 0.000 1.389 216 G CA -0.772 44.354 45.100 0.044 0.000 1.050 216 G HN 0.440 nan 8.290 nan 0.000 0.522 217 L N 0.554 121.772 121.223 -0.008 0.000 2.660 217 L HA 0.177 4.465 4.340 -0.088 0.000 0.272 217 L C -0.353 176.538 176.870 0.034 0.000 1.194 217 L CA -0.066 54.766 54.840 -0.012 0.000 0.945 217 L CB -0.464 41.567 42.059 -0.047 0.000 1.212 217 L HN 0.116 nan 8.230 nan 0.000 0.490 218 I N 4.699 125.289 120.570 0.034 0.000 2.441 218 I HA 0.220 4.338 4.170 -0.088 0.000 0.295 218 I C 0.145 176.273 176.117 0.018 0.000 0.994 218 I CA -0.709 60.618 61.300 0.045 0.000 1.144 218 I CB 1.520 39.539 38.000 0.033 0.000 1.314 218 I HN 0.617 nan 8.210 nan 0.000 0.445 219 D N 2.538 122.951 120.400 0.022 0.000 2.977 219 D HA -0.006 4.582 4.640 -0.088 0.000 0.241 219 D C 0.603 176.904 176.300 0.002 0.000 1.206 219 D CA -0.359 53.647 54.000 0.010 0.000 0.902 219 D CB -0.654 40.156 40.800 0.017 0.000 1.131 219 D HN 0.557 nan 8.370 nan 0.000 0.447 220 T N -4.829 109.723 114.554 -0.003 0.000 2.860 220 T HA 0.389 4.687 4.350 -0.088 0.000 0.299 220 T C 1.510 176.205 174.700 -0.008 0.000 1.045 220 T CA -0.002 62.093 62.100 -0.007 0.000 1.071 220 T CB 0.948 69.812 68.868 -0.006 0.000 0.985 220 T HN 0.271 nan 8.240 nan 0.000 0.537 221 E N 1.117 121.312 120.200 -0.008 0.000 2.058 221 E HA -0.153 4.144 4.350 -0.088 0.000 0.194 221 E C 2.245 178.839 176.600 -0.010 0.000 0.997 221 E CA 2.234 58.629 56.400 -0.008 0.000 0.801 221 E CB -1.901 27.794 29.700 -0.008 0.000 0.746 221 E HN 0.868 nan 8.360 nan 0.000 0.450 222 T N 0.259 114.809 114.554 -0.008 0.000 2.708 222 T HA 0.076 4.373 4.350 -0.088 0.000 0.266 222 T C 2.401 177.089 174.700 -0.020 0.000 1.037 222 T CA 1.830 63.925 62.100 -0.009 0.000 1.146 222 T CB -0.503 68.366 68.868 0.002 0.000 0.865 222 T HN 0.629 nan 8.240 nan 0.000 0.435 223 A N 2.107 124.913 122.820 -0.023 0.000 1.865 223 A HA -0.091 4.176 4.320 -0.088 0.000 0.217 223 A C 2.298 179.859 177.584 -0.038 0.000 1.191 223 A CA 1.566 53.579 52.037 -0.039 0.000 0.623 223 A CB -0.632 18.348 19.000 -0.033 0.000 0.826 223 A HN 0.296 nan 8.150 nan 0.000 0.444 224 M N -0.132 119.452 119.600 -0.026 0.000 2.279 224 M HA -0.106 4.321 4.480 -0.088 0.000 0.264 224 M C 1.811 178.096 176.300 -0.024 0.000 1.062 224 M CA 1.474 56.760 55.300 -0.023 0.000 1.099 224 M CB -1.199 31.392 32.600 -0.014 0.000 1.394 224 M HN 0.438 nan 8.290 nan 0.000 0.426 225 K N 0.208 120.595 120.400 -0.023 0.000 2.025 225 K HA -0.010 4.257 4.320 -0.088 0.000 0.207 225 K C 2.100 178.682 176.600 -0.029 0.000 1.049 225 K CA 1.501 57.775 56.287 -0.022 0.000 0.933 225 K CB -0.312 32.177 32.500 -0.019 0.000 0.714 225 K HN 0.290 nan 8.250 nan 0.000 0.438 226 A N 0.789 123.587 122.820 -0.037 0.000 2.014 226 A HA -0.051 4.217 4.320 -0.088 0.000 0.218 226 A C 2.243 179.798 177.584 -0.050 0.000 1.163 226 A CA 1.035 53.045 52.037 -0.046 0.000 0.652 226 A CB -0.225 18.739 19.000 -0.059 0.000 0.808 226 A HN 0.071 nan 8.150 nan 0.000 0.449 227 V N 0.748 120.633 119.914 -0.049 0.000 2.500 227 V HA -0.060 4.008 4.120 -0.088 0.000 0.243 227 V C 1.384 177.455 176.094 -0.038 0.000 1.039 227 V CA 1.076 63.345 62.300 -0.052 0.000 1.053 227 V CB -0.586 31.203 31.823 -0.057 0.000 0.695 227 V HN 0.686 nan 8.190 nan 0.000 0.463 228 S N 1.143 116.824 115.700 -0.031 0.000 2.737 228 S HA 0.277 4.694 4.470 -0.088 0.000 0.315 228 S C 1.270 175.858 174.600 -0.021 0.000 1.236 228 S CA 0.470 58.656 58.200 -0.023 0.000 1.093 228 S CB 0.010 63.198 63.200 -0.018 0.000 0.832 228 S HN 1.280 nan 8.310 nan 0.000 0.507 229 G N 1.253 110.042 108.800 -0.018 0.000 2.284 229 G HA2 -0.088 3.819 3.960 -0.088 0.000 0.230 229 G HA3 -0.088 3.819 3.960 -0.088 0.000 0.230 229 G C 0.226 175.117 174.900 -0.016 0.000 1.021 229 G CA -0.050 45.041 45.100 -0.015 0.000 0.619 229 G HN 1.880 nan 8.290 nan 0.000 0.510 233 M N -0.495 119.085 119.600 -0.033 0.000 2.631 233 M HA 0.568 4.995 4.480 -0.088 0.000 0.279 233 M C -0.409 175.876 176.300 -0.025 0.000 1.179 233 M CA -0.996 54.284 55.300 -0.034 0.000 1.222 233 M CB 1.718 34.281 32.600 -0.062 0.000 1.709 233 M HN 0.422 nan 8.290 nan 0.000 0.678 234 Q N 0.522 120.305 119.800 -0.029 0.000 2.304 234 Q HA 0.741 5.028 4.340 -0.088 0.000 0.270 234 Q C -1.908 174.081 176.000 -0.018 0.000 1.035 234 Q CA -0.489 55.304 55.803 -0.018 0.000 0.781 234 Q CB 2.142 30.873 28.738 -0.011 0.000 1.261 234 Q HN 0.643 nan 8.270 nan 0.000 0.444 235 A N 2.697 125.515 122.820 -0.004 0.000 2.312 235 A HA 0.893 5.161 4.320 -0.088 0.000 0.326 235 A C -0.587 177.019 177.584 0.037 0.000 1.172 235 A CA -0.117 51.926 52.037 0.011 0.000 0.821 235 A CB 1.031 20.036 19.000 0.009 0.000 1.166 235 A HN 0.906 nan 8.150 nan 0.000 0.493 236 A N 3.154 126.021 122.820 0.077 0.000 2.293 236 A HA 0.776 5.043 4.320 -0.088 0.000 0.302 236 A C -2.529 175.147 177.584 0.154 0.000 1.119 236 A CA -1.925 50.204 52.037 0.153 0.000 0.823 236 A CB 0.099 19.281 19.000 0.302 0.000 1.097 236 A HN 0.635 nan 8.150 nan 0.000 0.491 237 P HA 0.034 nan 4.420 nan 0.000 0.267 237 P C 0.049 177.375 177.300 0.042 0.000 1.209 237 P CA 0.049 63.206 63.100 0.095 0.000 0.763 237 P CB 0.650 32.416 31.700 0.109 0.000 0.816 238 K N 2.662 123.069 120.400 0.012 0.000 2.283 238 K HA -0.164 4.103 4.320 -0.088 0.000 0.202 238 K C 0.863 177.445 176.600 -0.031 0.000 1.048 238 K CA 1.364 57.633 56.287 -0.030 0.000 0.948 238 K CB -0.218 32.270 32.500 -0.020 0.000 0.742 238 K HN 0.252 nan 8.250 nan 0.000 0.458 239 E N 1.822 122.037 120.200 0.024 0.000 2.033 239 E HA -0.108 4.189 4.350 -0.088 0.000 0.189 239 E C 1.812 178.498 176.600 0.143 0.000 0.979 239 E CA 1.158 57.630 56.400 0.121 0.000 0.802 239 E CB -0.128 29.649 29.700 0.128 0.000 0.763 239 E HN 0.334 nan 8.360 nan 0.000 0.449 240 E N 0.399 120.621 120.200 0.037 0.000 2.118 240 E HA -0.182 4.116 4.350 -0.088 0.000 0.195 240 E C 1.987 178.405 176.600 -0.303 0.000 0.992 240 E CA 1.096 57.474 56.400 -0.037 0.000 0.804 240 E CB -0.427 29.344 29.700 0.118 0.000 0.741 240 E HN 0.310 nan 8.360 nan 0.000 0.458 241 C N 0.335 119.309 119.300 -0.544 0.000 2.413 241 C HA -0.134 4.273 4.460 -0.088 0.000 0.276 241 C C 2.792 177.546 174.990 -0.393 0.000 1.236 241 C CA 1.335 59.834 59.018 -0.866 0.000 1.735 241 C CB -1.072 26.282 27.740 -0.644 0.000 2.031 241 C HN 0.514 nan 8.230 nan 0.000 0.474 242 A N -0.244 122.474 122.820 -0.171 0.000 1.933 242 A HA -0.095 4.172 4.320 -0.088 0.000 0.218 242 A C 2.059 179.595 177.584 -0.079 0.000 1.175 242 A CA 1.860 53.873 52.037 -0.041 0.000 0.628 242 A CB -0.742 18.327 19.000 0.115 0.000 0.814 242 A HN 0.631 nan 8.150 nan 0.000 0.444 243 L N -0.123 120.976 121.223 -0.206 0.000 2.005 243 L HA -0.119 4.168 4.340 -0.088 0.000 0.207 243 L C 2.278 178.952 176.870 -0.327 0.000 1.072 243 L CA 2.232 56.826 54.840 -0.409 0.000 0.744 243 L CB -0.729 41.005 42.059 -0.542 0.000 0.895 243 L HN 0.347 nan 8.230 nan 0.000 0.433 244 E N 0.092 120.133 120.200 -0.265 0.000 2.086 244 E HA -0.273 4.024 4.350 -0.088 0.000 0.200 244 E C 2.322 178.811 176.600 -0.185 0.000 1.012 244 E CA 2.032 58.315 56.400 -0.195 0.000 0.812 244 E CB -0.555 29.099 29.700 -0.076 0.000 0.743 244 E HN 0.593 nan 8.360 nan 0.000 0.453 245 I N 0.886 121.355 120.570 -0.168 0.000 2.151 245 I HA -0.301 3.816 4.170 -0.088 0.000 0.243 245 I C 2.491 178.533 176.117 -0.125 0.000 1.080 245 I CA 1.218 62.444 61.300 -0.122 0.000 1.339 245 I CB -0.383 37.560 38.000 -0.095 0.000 1.039 245 I HN 0.052 nan 8.210 nan 0.000 0.409 246 I N 0.359 120.839 120.570 -0.149 0.000 2.361 246 I HA -0.258 3.859 4.170 -0.088 0.000 0.251 246 I C 2.459 178.450 176.117 -0.209 0.000 1.133 246 I CA 1.337 62.559 61.300 -0.130 0.000 1.413 246 I CB -0.411 37.528 38.000 -0.102 0.000 1.073 246 I HN 0.206 nan 8.210 nan 0.000 0.424 247 K N 0.871 121.027 120.400 -0.408 0.000 2.062 247 K HA -0.035 4.232 4.320 -0.088 0.000 0.205 247 K C 2.264 178.750 176.600 -0.190 0.000 1.051 247 K CA 1.300 57.252 56.287 -0.559 0.000 0.941 247 K CB -0.454 31.565 32.500 -0.801 0.000 0.719 247 K HN 0.384 nan 8.250 nan 0.000 0.440 248 G N 1.089 109.797 108.800 -0.153 0.000 2.442 248 G HA2 -0.254 3.654 3.960 -0.088 0.000 0.219 248 G HA3 -0.254 3.654 3.960 -0.088 0.000 0.219 248 G C 1.526 176.397 174.900 -0.047 0.000 1.141 248 G CA 1.181 46.227 45.100 -0.089 0.000 0.763 248 G HN 0.418 nan 8.290 nan 0.000 0.554 249 G N 1.129 109.903 108.800 -0.045 0.000 2.453 249 G HA2 0.043 3.951 3.960 -0.088 0.000 0.215 249 G HA3 0.043 3.951 3.960 -0.088 0.000 0.215 249 G C 2.114 177.033 174.900 0.033 0.000 1.201 249 G CA 1.651 46.747 45.100 -0.007 0.000 0.784 249 G HN 0.653 nan 8.290 nan 0.000 0.545 250 A N 0.665 123.528 122.820 0.072 0.000 1.892 250 A HA 0.013 4.280 4.320 -0.088 0.000 0.218 250 A C 2.297 179.954 177.584 0.122 0.000 1.188 250 A CA 1.493 53.618 52.037 0.147 0.000 0.631 250 A CB -0.474 18.733 19.000 0.345 0.000 0.822 250 A HN 0.379 nan 8.150 nan 0.000 0.447 251 L N -1.798 119.495 121.223 0.116 0.000 2.599 251 L HA 0.108 4.395 4.340 -0.088 0.000 0.230 251 L C 0.510 177.405 176.870 0.042 0.000 1.141 251 L CA 0.108 54.999 54.840 0.085 0.000 0.877 251 L CB -0.287 41.826 42.059 0.089 0.000 1.009 251 L HN 0.387 nan 8.230 nan 0.000 0.447 252 R N 0.017 120.536 120.500 0.032 0.000 3.525 252 R HA -0.181 4.106 4.340 -0.088 0.000 0.276 252 R C -0.259 176.047 176.300 0.009 0.000 1.116 252 R CA 0.330 56.444 56.100 0.022 0.000 0.745 252 R CB -2.096 28.220 30.300 0.027 0.000 1.185 252 R HN 0.544 nan 8.270 nan 0.000 0.454 253 Q N 0.474 120.268 119.800 -0.009 0.000 2.354 253 Q HA 0.104 4.392 4.340 -0.088 0.000 0.244 253 Q C 0.935 176.915 176.000 -0.034 0.000 0.969 253 Q CA -0.335 55.450 55.803 -0.030 0.000 0.885 253 Q CB 0.851 29.552 28.738 -0.062 0.000 1.241 253 Q HN 0.225 nan 8.270 nan 0.000 0.461 254 E N 1.106 121.285 120.200 -0.035 0.000 2.017 254 E HA -0.140 4.157 4.350 -0.088 0.000 0.193 254 E C -0.220 176.343 176.600 -0.062 0.000 0.997 254 E CA 1.159 57.543 56.400 -0.027 0.000 0.804 254 E CB 0.346 30.039 29.700 -0.012 0.000 0.757 254 E HN 0.507 nan 8.360 nan 0.000 0.448 255 E N 0.001 120.120 120.200 -0.135 0.000 2.288 255 E HA 0.415 4.713 4.350 -0.088 0.000 0.268 255 E C -1.391 174.941 176.600 -0.445 0.000 0.885 255 E CA -0.514 55.739 56.400 -0.245 0.000 0.767 255 E CB 3.024 32.590 29.700 -0.222 0.000 1.220 255 E HN -0.148 nan 8.360 nan 0.000 0.427 256 V N 2.856 122.522 119.914 -0.414 0.000 2.531 256 V HA 0.370 4.437 4.120 -0.088 0.000 0.301 256 V C -1.214 174.703 176.094 -0.295 0.000 1.034 256 V CA -0.776 61.304 62.300 -0.366 0.000 0.865 256 V CB 0.810 32.543 31.823 -0.150 0.000 0.995 256 V HN 0.577 nan 8.190 nan 0.000 0.424 257 Y N 3.750 124.072 120.300 0.036 0.000 2.446 257 Y HA 0.732 5.228 4.550 -0.089 0.000 0.338 257 Y C -0.696 175.266 175.900 0.104 0.000 1.055 257 Y CA -0.935 57.190 58.100 0.041 0.000 1.101 257 Y CB 2.035 40.494 38.460 -0.002 0.000 1.221 257 Y HN 0.626 nan 8.280 nan 0.000 0.460 258 Y N 2.023 122.397 120.300 0.124 0.000 2.442 258 Y HA 0.389 4.885 4.550 -0.089 0.000 0.330 258 Y C -1.527 174.382 175.900 0.014 0.000 1.100 258 Y CA -0.984 57.144 58.100 0.045 0.000 1.034 258 Y CB 1.665 40.135 38.460 0.017 0.000 1.285 258 Y HN 0.794 nan 8.280 nan 0.000 0.440 259 D N 2.390 122.570 120.400 -0.366 0.000 2.720 259 D HA 0.139 4.727 4.640 -0.088 0.000 0.239 259 D C -0.221 175.878 176.300 -0.334 0.000 1.218 259 D CA -0.132 53.740 54.000 -0.213 0.000 0.748 259 D CB 2.388 43.089 40.800 -0.166 0.000 1.387 259 D HN 0.554 nan 8.370 nan 0.000 0.438 260 S N 0.514 116.100 115.700 -0.190 0.000 2.369 260 S HA -0.145 4.272 4.470 -0.088 0.000 0.225 260 S C 1.171 175.663 174.600 -0.179 0.000 1.043 260 S CA 1.455 59.563 58.200 -0.152 0.000 1.074 260 S CB -0.290 62.863 63.200 -0.078 0.000 0.962 260 S HN 0.524 nan 8.310 nan 0.000 0.433 261 S N 0.650 116.213 115.700 -0.228 0.000 2.549 261 S HA 0.426 4.843 4.470 -0.088 0.000 0.279 261 S C 1.172 175.584 174.600 -0.312 0.000 1.321 261 S CA 0.060 58.083 58.200 -0.294 0.000 1.054 261 S CB 1.089 63.899 63.200 -0.649 0.000 0.899 261 S HN 0.383 nan 8.310 nan 0.000 0.497 262 L N 6.681 127.818 121.223 -0.143 0.000 2.068 262 L HA 0.186 4.473 4.340 -0.088 0.000 0.204 262 L C 2.496 179.333 176.870 -0.056 0.000 1.076 262 L CA 1.548 56.344 54.840 -0.074 0.000 0.753 262 L CB -2.237 39.845 42.059 0.038 0.000 0.910 262 L HN 1.067 nan 8.230 nan 0.000 0.439 263 W N -0.203 121.075 121.300 -0.036 0.000 2.350 263 W HA -0.166 4.442 4.660 -0.087 0.000 0.289 263 W C 1.718 178.214 176.519 -0.039 0.000 1.215 263 W CA 1.520 58.848 57.345 -0.029 0.000 1.236 263 W CB -1.918 27.528 29.460 -0.022 0.000 1.130 263 W HN 0.301 nan 8.180 nan 0.000 0.541 264 T N 2.178 116.264 114.554 -0.780 0.000 2.597 264 T HA -0.332 3.965 4.350 -0.088 0.000 0.267 264 T C 2.064 176.573 174.700 -0.319 0.000 1.053 264 T CA 3.819 65.520 62.100 -0.665 0.000 1.165 264 T CB -0.968 67.465 68.868 -0.725 0.000 0.863 264 T HN 0.449 nan 8.240 nan 0.000 0.427 265 T N 1.179 115.577 114.554 -0.260 0.000 2.802 265 T HA -0.106 4.191 4.350 -0.088 0.000 0.269 265 T C 1.881 176.452 174.700 -0.216 0.000 1.062 265 T CA 1.158 63.137 62.100 -0.202 0.000 1.133 265 T CB -0.747 68.092 68.868 -0.048 0.000 0.852 265 T HN 0.367 nan 8.240 nan 0.000 0.485 266 L N -0.425 120.739 121.223 -0.099 0.000 2.240 266 L HA 0.240 4.528 4.340 -0.088 0.000 0.211 266 L C 2.525 179.354 176.870 -0.068 0.000 1.106 266 L CA 0.636 55.455 54.840 -0.034 0.000 0.793 266 L CB -0.320 41.774 42.059 0.059 0.000 0.927 266 L HN 0.284 nan 8.230 nan 0.000 0.446 267 L N -0.712 120.455 121.223 -0.093 0.000 2.492 267 L HA -0.048 4.240 4.340 -0.088 0.000 0.223 267 L C 2.179 178.961 176.870 -0.147 0.000 1.132 267 L CA 0.474 55.270 54.840 -0.073 0.000 0.850 267 L CB -0.048 41.993 42.059 -0.030 0.000 0.966 267 L HN 0.229 nan 8.230 nan 0.000 0.454 268 I N -0.773 119.620 120.570 -0.295 0.000 2.333 268 I HA -0.143 3.974 4.170 -0.088 0.000 0.246 268 I C 1.675 177.615 176.117 -0.294 0.000 1.106 268 I CA 0.338 61.406 61.300 -0.388 0.000 1.411 268 I CB -0.109 37.447 38.000 -0.741 0.000 1.082 268 I HN 0.167 nan 8.210 nan 0.000 0.420 269 R N 2.403 122.747 120.500 -0.261 0.000 2.640 269 R HA -0.047 4.241 4.340 -0.088 0.000 0.270 269 R C -0.137 176.156 176.300 -0.010 0.000 1.024 269 R CA 0.333 56.424 56.100 -0.014 0.000 1.085 269 R CB 0.276 30.632 30.300 0.093 0.000 0.963 269 R HN 0.069 nan 8.270 nan 0.000 0.426 270 N N 4.747 123.461 118.700 0.023 0.000 2.623 270 N HA 0.245 4.932 4.740 -0.088 0.000 0.256 270 N C -2.278 173.252 175.510 0.032 0.000 1.045 270 N CA -2.218 50.842 53.050 0.017 0.000 0.863 270 N CB 1.756 40.249 38.487 0.009 0.000 1.182 270 N HN 0.371 nan 8.380 nan 0.000 0.523 271 P HA -0.049 nan 4.420 nan 0.000 0.216 271 P C 1.075 178.399 177.300 0.041 0.000 1.150 271 P CA 1.025 64.147 63.100 0.036 0.000 0.837 271 P CB 0.462 32.180 31.700 0.030 0.000 0.786 272 S N -0.307 115.416 115.700 0.038 0.000 2.368 272 S HA -0.191 4.226 4.470 -0.088 0.000 0.225 272 S C 2.042 176.676 174.600 0.056 0.000 1.030 272 S CA 1.279 59.506 58.200 0.045 0.000 0.999 272 S CB -0.699 62.523 63.200 0.037 0.000 0.844 272 S HN 0.183 nan 8.310 nan 0.000 0.459 273 R N 1.432 121.962 120.500 0.050 0.000 2.120 273 R HA -0.050 4.237 4.340 -0.088 0.000 0.234 273 R C 2.122 178.465 176.300 0.072 0.000 1.123 273 R CA 1.441 57.575 56.100 0.057 0.000 0.975 273 R CB -0.118 30.207 30.300 0.041 0.000 0.866 273 R HN 0.221 nan 8.270 nan 0.000 0.446 274 K N 0.095 120.535 120.400 0.066 0.000 2.097 274 K HA -0.044 4.223 4.320 -0.088 0.000 0.205 274 K C 1.888 178.551 176.600 0.105 0.000 1.050 274 K CA 1.447 57.777 56.287 0.072 0.000 0.938 274 K CB 0.031 32.561 32.500 0.051 0.000 0.718 274 K HN 0.208 nan 8.250 nan 0.000 0.442 275 I N 0.462 121.095 120.570 0.104 0.000 2.193 275 I HA -0.252 3.866 4.170 -0.088 0.000 0.240 275 I C 1.930 178.132 176.117 0.141 0.000 1.084 275 I CA 0.950 62.331 61.300 0.135 0.000 1.365 275 I CB -0.191 37.866 38.000 0.095 0.000 1.064 275 I HN 0.108 nan 8.210 nan 0.000 0.410 276 L N 0.527 121.830 121.223 0.133 0.000 2.127 276 L HA -0.231 4.057 4.340 -0.088 0.000 0.211 276 L C 2.359 179.385 176.870 0.260 0.000 1.089 276 L CA 1.458 56.419 54.840 0.201 0.000 0.757 276 L CB -0.583 41.590 42.059 0.190 0.000 0.899 276 L HN 0.326 nan 8.230 nan 0.000 0.434 277 E N -0.773 119.542 120.200 0.193 0.000 2.208 277 E HA -0.203 4.094 4.350 -0.088 0.000 0.193 277 E C 1.928 178.663 176.600 0.226 0.000 0.988 277 E CA 0.991 57.504 56.400 0.189 0.000 0.828 277 E CB 0.038 29.818 29.700 0.133 0.000 0.763 277 E HN 0.513 nan 8.360 nan 0.000 0.478 278 F N 0.688 120.661 119.950 0.038 0.000 2.262 278 F HA 0.045 4.510 4.527 -0.103 0.000 0.292 278 F C 1.740 177.493 175.800 -0.079 0.000 1.081 278 F CA 0.303 58.299 58.000 -0.007 0.000 1.355 278 F CB 0.198 39.187 39.000 -0.019 0.000 1.069 278 F HN -0.133 nan 8.300 nan 0.000 0.506 279 L N -0.001 120.958 121.223 -0.441 0.000 2.556 279 L HA -0.219 4.068 4.340 -0.088 0.000 0.230 279 L C 0.448 176.698 176.870 -1.034 0.000 1.163 279 L CA 1.261 55.593 54.840 -0.848 0.000 0.819 279 L CB -0.651 40.897 42.059 -0.851 0.000 0.939 279 L HN 0.361 nan 8.230 nan 0.000 0.452 280 Y N -3.646 116.542 120.300 -0.186 0.000 2.717 280 Y HA 0.146 4.637 4.550 -0.098 0.000 0.250 280 Y C 1.945 177.796 175.900 -0.082 0.000 1.149 280 Y CA 0.029 58.059 58.100 -0.118 0.000 1.211 280 Y CB 0.120 38.541 38.460 -0.065 0.000 1.289 280 Y HN -0.056 nan 8.280 nan 0.000 0.552 281 S N 0.436 116.137 115.700 0.002 0.000 2.325 281 S HA -0.088 4.330 4.470 -0.088 0.000 0.213 281 S C 1.468 176.078 174.600 0.017 0.000 1.031 281 S CA 1.509 59.744 58.200 0.057 0.000 0.984 281 S CB -0.653 62.645 63.200 0.163 0.000 0.939 281 S HN 0.490 nan 8.310 nan 0.000 0.438 282 T N 0.000 114.531 114.554 -0.039 0.000 3.816 282 T HA 0.000 4.297 4.350 -0.088 0.000 0.228 282 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 282 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658