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 3ihl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKYILVTGGV ISGIGKGIIA SSIGTILKSC GLRVTAIKID PYINIDAGTF DATA SEQUENCE SPYEHGEVFV LNDGGEXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX VQVVPHITDA VQEWVMNQAK VPVDGNKEEP QICVIELGGT DATA SEQUENCE IGDIEGMPFV EAFRQFQFKA KRENFCNIHV SLVPQLSATG EQKTKPTQNS DATA SEQUENCE VRALRGLGLS PDLIVCRSST PIEMAVKEKI SMFCHVNPEQ VICIHDVSST DATA SEQUENCE YRVPVLLEEQ SIVKYFKERL HLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.127 176.300 -0.289 0.000 1.140 1 M CA 0.000 55.162 55.300 -0.230 0.000 0.988 1 M CB 0.000 32.408 32.600 -0.320 0.000 1.302 2 K N 3.523 123.733 120.400 -0.316 0.000 2.110 2 K HA 0.690 5.011 4.320 0.001 0.000 0.263 2 K C -1.517 174.858 176.600 -0.374 0.000 0.975 2 K CA -0.309 55.862 56.287 -0.194 0.000 0.895 2 K CB 1.276 33.712 32.500 -0.106 0.000 1.060 2 K HN 0.744 nan 8.250 nan 0.000 0.448 3 Y N 0.693 120.992 120.300 -0.001 0.000 2.442 3 Y HA 0.486 5.036 4.550 0.001 0.000 0.344 3 Y C 0.070 175.779 175.900 -0.318 0.000 0.976 3 Y CA -0.876 57.171 58.100 -0.088 0.000 1.040 3 Y CB 1.801 40.316 38.460 0.091 0.000 1.228 3 Y HN 0.283 nan 8.280 nan 0.000 0.451 4 I N 4.712 125.187 120.570 -0.159 0.000 2.411 4 I HA 0.228 4.399 4.170 0.001 0.000 0.284 4 I C -1.230 174.745 176.117 -0.235 0.000 1.012 4 I CA -0.774 60.384 61.300 -0.236 0.000 1.119 4 I CB 1.453 39.318 38.000 -0.226 0.000 1.261 4 I HN 0.359 nan 8.210 nan 0.000 0.448 5 L N 8.751 129.760 121.223 -0.356 0.000 2.276 5 L HA 0.506 4.846 4.340 0.001 0.000 0.286 5 L C -0.595 176.178 176.870 -0.162 0.000 1.061 5 L CA -0.061 54.589 54.840 -0.318 0.000 0.807 5 L CB 1.368 43.175 42.059 -0.420 0.000 1.177 5 L HN 0.295 nan 8.230 nan 0.000 0.429 6 V N 4.582 124.423 119.914 -0.121 0.000 2.384 6 V HA 0.638 4.758 4.120 0.001 0.000 0.287 6 V C 0.250 176.327 176.094 -0.028 0.000 1.020 6 V CA -0.209 62.063 62.300 -0.047 0.000 0.850 6 V CB 1.445 33.248 31.823 -0.034 0.000 0.987 6 V HN 0.956 nan 8.190 nan 0.000 0.436 7 T N 1.567 116.140 114.554 0.032 0.000 2.926 7 T HA 0.882 5.232 4.350 0.001 0.000 0.289 7 T C -0.013 174.706 174.700 0.031 0.000 1.054 7 T CA -0.562 61.587 62.100 0.082 0.000 1.015 7 T CB 2.160 71.147 68.868 0.197 0.000 1.167 7 T HN 0.890 nan 8.240 nan 0.000 0.526 8 G N -1.286 107.526 108.800 0.019 0.000 2.482 8 G HA2 0.696 4.657 3.960 0.001 0.000 0.317 8 G HA3 0.696 4.657 3.960 0.001 0.000 0.317 8 G C -0.526 174.324 174.900 -0.083 0.000 1.241 8 G CA -0.819 44.217 45.100 -0.108 0.000 0.967 8 G HN 1.022 nan 8.290 nan 0.000 0.482 9 G N -1.325 107.336 108.800 -0.233 0.000 2.519 9 G HA2 0.621 4.582 3.960 0.001 0.000 0.307 9 G HA3 0.621 4.582 3.960 0.001 0.000 0.307 9 G C 0.559 175.454 174.900 -0.009 0.000 1.266 9 G CA 0.175 45.249 45.100 -0.044 0.000 0.970 9 G HN 1.517 nan 8.290 nan 0.000 0.481 10 V N -0.314 119.629 119.914 0.048 0.000 0.489 10 V HA -0.323 3.797 4.120 0.001 0.000 0.092 10 V C 0.846 176.950 176.094 0.016 0.000 2.367 10 V CA 2.345 64.664 62.300 0.032 0.000 3.630 10 V CB -2.335 29.501 31.823 0.023 0.000 0.914 10 V HN 1.425 nan 8.190 nan 0.000 0.957 11 I N -1.544 119.027 120.570 0.000 0.000 2.934 11 I HA 0.850 5.021 4.170 0.001 0.000 0.306 11 I C 0.283 176.394 176.117 -0.009 0.000 1.110 11 I CA -0.094 61.205 61.300 -0.002 0.000 1.019 11 I CB 2.228 40.224 38.000 -0.005 0.000 1.227 11 I HN 0.349 nan 8.210 nan 0.000 0.434 12 S N 1.857 117.553 115.700 -0.006 0.000 2.634 12 S HA 0.531 5.002 4.470 0.001 0.000 0.261 12 S C 1.078 175.669 174.600 -0.015 0.000 1.271 12 S CA 0.058 58.252 58.200 -0.010 0.000 0.985 12 S CB 0.648 63.843 63.200 -0.009 0.000 0.968 12 S HN 2.191 nan 8.310 nan 0.000 0.568 13 G N -0.221 108.569 108.800 -0.017 0.000 2.341 13 G HA2 -0.236 3.725 3.960 0.001 0.000 0.292 13 G HA3 -0.236 3.725 3.960 0.001 0.000 0.292 13 G C 0.216 175.102 174.900 -0.022 0.000 1.021 13 G CA 0.422 45.512 45.100 -0.017 0.000 0.905 13 G HN 0.942 nan 8.290 nan 0.000 0.508 14 I N -0.414 120.138 120.570 -0.030 0.000 3.419 14 I HA 0.427 4.598 4.170 0.001 0.000 0.286 14 I C 1.910 178.001 176.117 -0.043 0.000 1.268 14 I CA 1.251 62.527 61.300 -0.040 0.000 1.414 14 I CB 0.036 38.001 38.000 -0.059 0.000 1.074 14 I HN 1.243 nan 8.210 nan 0.000 0.457 15 G N 0.601 109.378 108.800 -0.038 0.000 2.141 15 G HA2 -0.233 3.728 3.960 0.001 0.000 0.164 15 G HA3 -0.233 3.728 3.960 0.001 0.000 0.164 15 G C 1.126 176.004 174.900 -0.038 0.000 1.009 15 G CA 0.296 45.374 45.100 -0.037 0.000 0.677 15 G HN 0.343 nan 8.290 nan 0.000 0.508 16 K N 0.034 120.412 120.400 -0.037 0.000 2.009 16 K HA -0.074 4.247 4.320 0.001 0.000 0.210 16 K C 2.783 179.368 176.600 -0.024 0.000 1.049 16 K CA 1.710 57.977 56.287 -0.034 0.000 0.929 16 K CB -0.363 32.119 32.500 -0.030 0.000 0.714 16 K HN 0.413 nan 8.250 nan 0.000 0.440 17 G N 1.676 110.464 108.800 -0.020 0.000 2.421 17 G HA2 -0.222 3.739 3.960 0.001 0.000 0.216 17 G HA3 -0.222 3.739 3.960 0.001 0.000 0.216 17 G C 1.450 176.342 174.900 -0.013 0.000 1.171 17 G CA 0.543 45.635 45.100 -0.014 0.000 0.775 17 G HN 0.071 nan 8.290 nan 0.000 0.543 18 I N 1.262 121.822 120.570 -0.017 0.000 2.286 18 I HA -0.109 4.062 4.170 0.001 0.000 0.248 18 I C 2.719 178.825 176.117 -0.018 0.000 1.115 18 I CA 0.834 62.124 61.300 -0.017 0.000 1.392 18 I CB -0.702 37.283 38.000 -0.024 0.000 1.065 18 I HN 0.111 nan 8.210 nan 0.000 0.418 19 I N 0.944 121.502 120.570 -0.020 0.000 2.252 19 I HA -0.191 3.979 4.170 0.001 0.000 0.245 19 I C 2.801 178.917 176.117 -0.002 0.000 1.102 19 I CA 1.409 62.702 61.300 -0.012 0.000 1.385 19 I CB -1.463 36.528 38.000 -0.015 0.000 1.064 19 I HN 0.097 nan 8.210 nan 0.000 0.414 20 A N 0.033 122.846 122.820 -0.010 0.000 1.877 20 A HA -0.226 4.094 4.320 0.001 0.000 0.216 20 A C 2.622 180.196 177.584 -0.017 0.000 1.186 20 A CA 2.178 54.205 52.037 -0.016 0.000 0.620 20 A CB -0.969 18.020 19.000 -0.019 0.000 0.822 20 A HN 0.401 nan 8.150 nan 0.000 0.443 21 S N -0.386 115.308 115.700 -0.011 0.000 2.365 21 S HA -0.162 4.308 4.470 0.001 0.000 0.225 21 S C 2.263 176.860 174.600 -0.005 0.000 1.039 21 S CA 2.128 60.324 58.200 -0.007 0.000 1.033 21 S CB -0.396 62.802 63.200 -0.003 0.000 0.887 21 S HN 0.591 nan 8.310 nan 0.000 0.447 22 S N 0.950 116.649 115.700 -0.002 0.000 2.371 22 S HA 0.095 4.565 4.470 0.001 0.000 0.224 22 S C 1.767 176.374 174.600 0.012 0.000 1.029 22 S CA 1.191 59.393 58.200 0.005 0.000 0.978 22 S CB -0.377 62.823 63.200 -0.001 0.000 0.833 22 S HN 0.518 nan 8.310 nan 0.000 0.466 23 I N 1.621 122.199 120.570 0.012 0.000 2.226 23 I HA -0.151 4.020 4.170 0.001 0.000 0.245 23 I C 2.683 178.771 176.117 -0.049 0.000 1.100 23 I CA 1.102 62.404 61.300 0.004 0.000 1.374 23 I CB -0.897 37.100 38.000 -0.006 0.000 1.057 23 I HN 0.364 nan 8.210 nan 0.000 0.413 24 G N 0.535 109.306 108.800 -0.049 0.000 2.491 24 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 24 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 24 G C 1.634 176.514 174.900 -0.033 0.000 1.180 24 G CA 1.636 46.704 45.100 -0.052 0.000 0.774 24 G HN 0.318 nan 8.290 nan 0.000 0.562 25 T N 1.323 115.869 114.554 -0.013 0.000 2.746 25 T HA -0.060 4.290 4.350 0.001 0.000 0.267 25 T C 2.397 177.100 174.700 0.005 0.000 1.039 25 T CA 1.111 63.211 62.100 0.000 0.000 1.142 25 T CB -0.165 68.713 68.868 0.016 0.000 0.866 25 T HN 0.254 nan 8.240 nan 0.000 0.444 26 I N 0.732 121.308 120.570 0.011 0.000 2.179 26 I HA -0.143 4.027 4.170 0.001 0.000 0.242 26 I C 2.250 178.375 176.117 0.013 0.000 1.088 26 I CA 1.308 62.623 61.300 0.025 0.000 1.357 26 I CB -0.365 37.666 38.000 0.053 0.000 1.051 26 I HN 0.198 nan 8.210 nan 0.000 0.409 27 L N 0.083 121.296 121.223 -0.016 0.000 2.156 27 L HA -0.153 4.187 4.340 0.001 0.000 0.208 27 L C 2.477 179.329 176.870 -0.029 0.000 1.095 27 L CA 1.171 55.990 54.840 -0.035 0.000 0.770 27 L CB -0.550 41.451 42.059 -0.096 0.000 0.914 27 L HN 0.160 nan 8.230 nan 0.000 0.439 28 K N 0.032 120.416 120.400 -0.028 0.000 2.057 28 K HA -0.179 4.142 4.320 0.001 0.000 0.207 28 K C 2.364 178.959 176.600 -0.009 0.000 1.049 28 K CA 1.616 57.890 56.287 -0.021 0.000 0.931 28 K CB -0.285 32.204 32.500 -0.019 0.000 0.714 28 K HN 0.226 nan 8.250 nan 0.000 0.440 29 S N 0.646 116.346 115.700 -0.000 0.000 2.407 29 S HA -0.209 4.262 4.470 0.001 0.000 0.235 29 S C 1.783 176.387 174.600 0.007 0.000 1.036 29 S CA 1.472 59.677 58.200 0.008 0.000 1.013 29 S CB -0.450 62.761 63.200 0.018 0.000 0.820 29 S HN 0.403 nan 8.310 nan 0.000 0.476 30 C N 1.200 120.503 119.300 0.005 0.000 2.673 30 C HA 0.607 5.067 4.460 0.001 0.000 0.274 30 C C 1.837 176.825 174.990 -0.002 0.000 1.276 30 C CA -0.272 58.749 59.018 0.005 0.000 1.701 30 C CB -1.254 26.492 27.740 0.010 0.000 1.836 30 C HN 0.911 nan 8.230 nan 0.000 0.596 31 G N 0.780 109.576 108.800 -0.007 0.000 2.132 31 G HA2 -0.208 3.753 3.960 0.001 0.000 0.234 31 G HA3 -0.208 3.753 3.960 0.001 0.000 0.234 31 G C -0.068 174.822 174.900 -0.018 0.000 0.989 31 G CA -0.272 44.822 45.100 -0.010 0.000 0.676 31 G HN 0.507 nan 8.290 nan 0.000 0.522 32 L N 0.108 121.316 121.223 -0.025 0.000 2.375 32 L HA 0.525 4.865 4.340 0.001 0.000 0.271 32 L C 1.212 178.058 176.870 -0.041 0.000 1.107 32 L CA -0.847 53.971 54.840 -0.036 0.000 0.806 32 L CB 0.781 42.810 42.059 -0.050 0.000 1.146 32 L HN 0.089 nan 8.230 nan 0.000 0.447 33 R N 1.898 122.371 120.500 -0.046 0.000 2.216 33 R HA 0.468 4.809 4.340 0.001 0.000 0.332 33 R C -1.199 175.063 176.300 -0.064 0.000 1.056 33 R CA -0.383 55.688 56.100 -0.048 0.000 0.901 33 R CB 1.012 31.285 30.300 -0.045 0.000 1.039 33 R HN 0.298 nan 8.270 nan 0.000 0.456 34 V N 2.103 121.980 119.914 -0.061 0.000 2.588 34 V HA 0.369 4.490 4.120 0.001 0.000 0.304 34 V C 0.043 176.100 176.094 -0.061 0.000 1.042 34 V CA -0.741 61.514 62.300 -0.074 0.000 0.877 34 V CB 2.075 33.853 31.823 -0.076 0.000 0.996 34 V HN 0.714 nan 8.190 nan 0.000 0.425 35 T N 2.674 117.188 114.554 -0.067 0.000 2.924 35 T HA 0.845 5.195 4.350 0.001 0.000 0.291 35 T C -0.610 174.068 174.700 -0.037 0.000 1.045 35 T CA -0.040 62.031 62.100 -0.049 0.000 1.015 35 T CB 1.714 70.548 68.868 -0.056 0.000 1.103 35 T HN 1.116 nan 8.240 nan 0.000 0.496 36 A N 3.437 126.248 122.820 -0.014 0.000 2.355 36 A HA 0.857 5.177 4.320 0.001 0.000 0.317 36 A C -0.590 177.021 177.584 0.044 0.000 1.094 36 A CA -0.852 51.190 52.037 0.007 0.000 0.764 36 A CB 0.556 19.560 19.000 0.008 0.000 1.230 36 A HN 0.966 nan 8.150 nan 0.000 0.448 37 I N -1.281 119.339 120.570 0.083 0.000 2.769 37 I HA 0.707 4.877 4.170 0.001 0.000 0.298 37 I C -0.939 175.284 176.117 0.177 0.000 1.128 37 I CA -0.908 60.501 61.300 0.181 0.000 1.031 37 I CB 2.330 40.483 38.000 0.255 0.000 1.235 37 I HN 0.612 nan 8.210 nan 0.000 0.423 38 K N 4.945 125.460 120.400 0.192 0.000 2.324 38 K HA 0.718 5.039 4.320 0.001 0.000 0.253 38 K C -1.783 174.840 176.600 0.039 0.000 0.932 38 K CA -0.687 55.654 56.287 0.090 0.000 0.799 38 K CB 2.349 34.874 32.500 0.042 0.000 1.154 38 K HN 0.745 nan 8.250 nan 0.000 0.425 39 I N 2.924 123.482 120.570 -0.019 0.000 2.410 39 I HA 0.186 4.357 4.170 0.001 0.000 0.286 39 I C -0.965 175.007 176.117 -0.242 0.000 1.009 39 I CA -0.652 60.545 61.300 -0.172 0.000 1.111 39 I CB 1.810 39.731 38.000 -0.131 0.000 1.262 39 I HN 0.499 nan 8.210 nan 0.000 0.443 40 D N 8.485 128.720 120.400 -0.275 0.000 2.453 40 D HA 0.375 5.015 4.640 0.001 0.000 0.238 40 D C -2.400 173.742 176.300 -0.263 0.000 1.088 40 D CA -1.558 52.318 54.000 -0.207 0.000 0.854 40 D CB 1.704 42.447 40.800 -0.095 0.000 1.076 40 D HN 0.130 nan 8.370 nan 0.000 0.533 41 P HA 0.042 nan 4.420 nan 0.000 0.268 41 P C -0.746 176.593 177.300 0.064 0.000 1.204 41 P CA -0.146 62.864 63.100 -0.150 0.000 0.768 41 P CB 0.182 31.888 31.700 0.011 0.000 0.842 42 Y N 3.273 123.583 120.300 0.017 0.000 2.319 42 Y HA 0.234 4.784 4.550 0.001 0.000 0.328 42 Y C 0.535 176.458 175.900 0.039 0.000 1.133 42 Y CA -0.760 57.351 58.100 0.018 0.000 1.265 42 Y CB 0.131 38.607 38.460 0.027 0.000 1.218 42 Y HN 0.230 nan 8.280 nan 0.000 0.508 43 I N 5.311 125.604 120.570 -0.462 0.000 3.015 43 I HA -0.267 3.904 4.170 0.001 0.000 0.309 43 I C 0.569 176.557 176.117 -0.214 0.000 1.229 43 I CA 0.851 61.940 61.300 -0.353 0.000 1.430 43 I CB -0.439 37.293 38.000 -0.447 0.000 1.347 43 I HN 0.622 nan 8.210 nan 0.000 0.544 44 N N 6.214 124.881 118.700 -0.055 0.000 2.356 44 N HA 0.071 4.811 4.740 0.001 0.000 0.252 44 N C -0.601 174.934 175.510 0.040 0.000 1.241 44 N CA 0.299 53.367 53.050 0.029 0.000 0.861 44 N CB 0.362 38.867 38.487 0.030 0.000 1.075 44 N HN 0.443 nan 8.380 nan 0.000 0.461 45 I N 2.501 123.130 120.570 0.097 0.000 2.306 45 I HA 0.178 4.349 4.170 0.001 0.000 0.288 45 I C -0.552 175.604 176.117 0.064 0.000 1.036 45 I CA -0.586 60.776 61.300 0.103 0.000 1.221 45 I CB 0.860 38.954 38.000 0.156 0.000 1.385 45 I HN 0.391 nan 8.210 nan 0.000 0.472 46 D N 7.013 127.434 120.400 0.035 0.000 2.274 46 D HA 0.585 5.226 4.640 0.001 0.000 0.239 46 D C -0.231 176.057 176.300 -0.019 0.000 1.104 46 D CA 0.049 54.060 54.000 0.018 0.000 0.840 46 D CB 2.242 43.050 40.800 0.013 0.000 1.100 46 D HN 0.568 nan 8.370 nan 0.000 0.477 47 A N 1.412 124.215 122.820 -0.028 0.000 2.485 47 A HA 0.959 5.280 4.320 0.001 0.000 0.292 47 A C -0.177 177.337 177.584 -0.116 0.000 1.147 47 A CA -0.594 51.344 52.037 -0.166 0.000 0.750 47 A CB 2.343 21.258 19.000 -0.142 0.000 1.331 47 A HN 0.582 nan 8.150 nan 0.000 0.419 48 G N -0.996 107.626 108.800 -0.297 0.000 2.556 48 G HA2 0.519 4.480 3.960 0.001 0.000 0.294 48 G HA3 0.519 4.480 3.960 0.001 0.000 0.294 48 G C -1.067 173.846 174.900 0.021 0.000 1.516 48 G CA -0.312 44.791 45.100 0.006 0.000 0.824 48 G HN 0.773 nan 8.290 nan 0.000 0.535 49 T N 1.459 116.182 114.554 0.280 0.000 2.806 49 T HA 0.545 4.895 4.350 0.001 0.000 0.290 49 T C -0.373 174.620 174.700 0.488 0.000 0.966 49 T CA 0.234 62.548 62.100 0.357 0.000 1.060 49 T CB 0.293 69.342 68.868 0.302 0.000 0.927 49 T HN 0.266 nan 8.240 nan 0.000 0.485 50 F N 1.361 121.332 119.950 0.035 0.000 2.450 50 F HA 0.499 5.026 4.527 0.001 0.000 0.332 50 F C 0.773 176.602 175.800 0.047 0.000 1.093 50 F CA -1.072 56.945 58.000 0.028 0.000 1.003 50 F CB 1.631 40.642 39.000 0.017 0.000 1.151 50 F HN 0.385 nan 8.300 nan 0.000 0.474 51 S N 3.237 119.055 115.700 0.197 0.000 2.789 51 S HA 0.402 4.872 4.470 0.001 0.000 0.286 51 S C -2.438 172.234 174.600 0.121 0.000 1.153 51 S CA -1.076 57.205 58.200 0.134 0.000 1.084 51 S CB 1.387 64.636 63.200 0.081 0.000 1.036 51 S HN 0.320 nan 8.310 nan 0.000 0.484 52 P HA 0.235 nan 4.420 nan 0.000 0.274 52 P C 0.520 177.924 177.300 0.173 0.000 1.246 52 P CA -0.640 62.564 63.100 0.173 0.000 0.795 52 P CB 0.482 32.316 31.700 0.222 0.000 1.006 53 Y N 1.557 121.895 120.300 0.064 0.000 2.030 53 Y HA -0.219 4.332 4.550 0.001 0.000 0.274 53 Y C 1.110 177.044 175.900 0.057 0.000 1.153 53 Y CA 2.082 60.211 58.100 0.048 0.000 1.115 53 Y CB 0.068 38.550 38.460 0.036 0.000 0.969 53 Y HN 0.495 nan 8.280 nan 0.000 0.488 54 E N -0.215 120.205 120.200 0.367 0.000 3.786 54 E HA 0.256 4.607 4.350 0.001 0.000 0.215 54 E C -1.198 175.547 176.600 0.243 0.000 1.188 54 E CA -0.398 56.150 56.400 0.247 0.000 1.248 54 E CB 0.080 29.967 29.700 0.312 0.000 1.260 54 E HN 0.514 nan 8.360 nan 0.000 0.426 55 H N -0.269 118.851 119.070 0.082 0.000 3.037 55 H HA 0.406 4.962 4.556 0.001 0.000 0.336 55 H C -0.188 175.173 175.328 0.054 0.000 1.323 55 H CA -0.005 56.081 56.048 0.063 0.000 1.159 55 H CB 1.600 31.401 29.762 0.066 0.000 1.882 55 H HN 0.307 nan 8.280 nan 0.000 0.535 56 G N 1.510 109.874 108.800 -0.727 0.000 2.464 56 G HA2 0.083 4.044 3.960 0.001 0.000 0.231 56 G HA3 0.083 4.044 3.960 0.001 0.000 0.231 56 G C -0.543 174.278 174.900 -0.131 0.000 1.267 56 G CA -0.294 44.568 45.100 -0.396 0.000 0.863 56 G HN 0.694 nan 8.290 nan 0.000 0.559 57 E N 0.008 120.184 120.200 -0.040 0.000 2.299 57 E HA 0.226 4.577 4.350 0.001 0.000 0.272 57 E C -0.104 176.530 176.600 0.058 0.000 1.043 57 E CA -0.316 56.112 56.400 0.047 0.000 0.895 57 E CB 1.280 31.015 29.700 0.059 0.000 1.011 57 E HN 0.161 nan 8.360 nan 0.000 0.432 58 V N 4.449 124.414 119.914 0.084 0.000 2.481 58 V HA 0.196 4.316 4.120 0.001 0.000 0.286 58 V C -0.414 175.694 176.094 0.023 0.000 1.042 58 V CA -0.547 61.774 62.300 0.035 0.000 0.928 58 V CB 0.582 32.393 31.823 -0.020 0.000 0.986 58 V HN 0.520 nan 8.190 nan 0.000 0.462 59 F N 5.518 125.394 119.950 -0.123 0.000 2.361 59 F HA 0.621 5.149 4.527 0.001 0.000 0.364 59 F C -0.204 175.470 175.800 -0.210 0.000 1.117 59 F CA -0.531 57.391 58.000 -0.130 0.000 1.071 59 F CB 1.161 40.125 39.000 -0.060 0.000 1.188 59 F HN 0.268 nan 8.300 nan 0.000 0.464 60 V N 7.706 127.100 119.914 -0.866 0.000 2.407 60 V HA 0.313 4.433 4.120 0.001 0.000 0.278 60 V C 0.271 175.965 176.094 -0.666 0.000 1.037 60 V CA -0.570 61.295 62.300 -0.724 0.000 0.900 60 V CB 1.134 32.392 31.823 -0.941 0.000 0.983 60 V HN 0.765 nan 8.190 nan 0.000 0.459 61 L N 3.453 124.460 121.223 -0.361 0.000 2.421 61 L HA 0.660 5.000 4.340 0.001 0.000 0.267 61 L C -0.353 176.453 176.870 -0.106 0.000 1.036 61 L CA -0.808 53.914 54.840 -0.197 0.000 0.829 61 L CB 2.197 44.235 42.059 -0.035 0.000 1.437 61 L HN 0.737 nan 8.230 nan 0.000 0.488 62 N N -0.281 118.398 118.700 -0.035 0.000 2.500 62 N HA 0.205 4.946 4.740 0.001 0.000 0.291 62 N C -1.622 173.907 175.510 0.031 0.000 1.092 62 N CA -0.548 52.496 53.050 -0.009 0.000 0.890 62 N CB 1.278 39.760 38.487 -0.007 0.000 1.466 62 N HN 0.320 nan 8.380 nan 0.000 0.507 63 D N 1.312 121.729 120.400 0.028 0.000 2.455 63 D HA 0.228 4.869 4.640 0.001 0.000 0.241 63 D C 1.202 177.533 176.300 0.051 0.000 1.138 63 D CA 0.428 54.461 54.000 0.054 0.000 0.877 63 D CB 1.033 41.855 40.800 0.036 0.000 1.187 63 D HN 0.623 nan 8.370 nan 0.000 0.451 64 G N 1.371 110.235 108.800 0.105 0.000 2.632 64 G HA2 0.348 4.308 3.960 0.001 0.000 0.220 64 G HA3 0.348 4.308 3.960 0.001 0.000 0.220 64 G C 0.512 175.370 174.900 -0.069 0.000 1.439 64 G CA 0.212 45.288 45.100 -0.040 0.000 0.934 64 G HN 0.587 nan 8.290 nan 0.000 0.536 65 G N -0.212 108.597 108.800 0.015 0.000 4.079 65 G HA2 0.539 4.500 3.960 0.001 0.000 0.271 65 G HA3 0.539 4.500 3.960 0.001 0.000 0.271 65 G C -0.808 174.150 174.900 0.097 0.000 1.144 65 G CA -0.107 45.005 45.100 0.021 0.000 0.700 65 G HN 0.414 nan 8.290 nan 0.000 0.500 112 Q N 2.365 122.139 119.800 -0.043 0.000 2.306 112 Q HA 0.864 5.205 4.340 0.001 0.000 0.265 112 Q C -1.532 174.448 176.000 -0.034 0.000 1.022 112 Q CA -0.689 55.098 55.803 -0.028 0.000 0.853 112 Q CB 2.540 31.269 28.738 -0.015 0.000 1.327 112 Q HN 0.608 nan 8.270 nan 0.000 0.449 113 V N 3.594 123.493 119.914 -0.025 0.000 2.409 113 V HA 0.383 4.504 4.120 0.001 0.000 0.290 113 V C -0.540 175.540 176.094 -0.024 0.000 1.017 113 V CA -0.622 61.660 62.300 -0.030 0.000 0.841 113 V CB 1.507 33.310 31.823 -0.032 0.000 1.003 113 V HN 0.568 nan 8.190 nan 0.000 0.426 114 V N 6.948 126.846 119.914 -0.026 0.000 2.850 114 V HA 0.458 4.578 4.120 0.001 0.000 0.315 114 V C -0.774 175.291 176.094 -0.048 0.000 1.064 114 V CA -0.934 61.356 62.300 -0.017 0.000 0.979 114 V CB 2.112 33.935 31.823 0.001 0.000 1.039 114 V HN 0.791 nan 8.190 nan 0.000 0.452 115 P HA -0.007 nan 4.420 nan 0.000 0.214 115 P C -0.020 177.104 177.300 -0.294 0.000 1.162 115 P CA 1.040 64.051 63.100 -0.148 0.000 0.871 115 P CB 0.123 31.782 31.700 -0.068 0.000 0.783 116 H N -1.148 117.904 119.070 -0.030 0.000 2.595 116 H HA 0.224 4.781 4.556 0.001 0.000 0.313 116 H C 0.926 176.217 175.328 -0.061 0.000 1.023 116 H CA -0.543 55.477 56.048 -0.046 0.000 1.218 116 H CB 1.340 31.080 29.762 -0.038 0.000 1.403 116 H HN -0.147 nan 8.280 nan 0.000 0.477 117 I N 2.071 122.629 120.570 -0.020 0.000 2.264 117 I HA -0.251 3.919 4.170 0.001 0.000 0.248 117 I C 1.909 177.967 176.117 -0.098 0.000 1.111 117 I CA 1.717 62.965 61.300 -0.086 0.000 1.382 117 I CB -0.097 37.779 38.000 -0.207 0.000 1.060 117 I HN 0.656 nan 8.210 nan 0.000 0.418 118 T N 0.361 114.862 114.554 -0.089 0.000 2.746 118 T HA -0.169 4.181 4.350 0.001 0.000 0.267 118 T C 1.581 176.248 174.700 -0.055 0.000 1.039 118 T CA 1.792 63.832 62.100 -0.100 0.000 1.142 118 T CB -0.300 68.526 68.868 -0.069 0.000 0.866 118 T HN 0.413 nan 8.240 nan 0.000 0.444 119 D N 1.018 121.418 120.400 -0.000 0.000 2.149 119 D HA 0.038 4.678 4.640 0.001 0.000 0.201 119 D C 2.339 178.662 176.300 0.037 0.000 0.972 119 D CA 1.023 55.032 54.000 0.015 0.000 0.835 119 D CB -0.261 40.551 40.800 0.020 0.000 0.966 119 D HN 0.398 nan 8.370 nan 0.000 0.476 120 A N 0.874 123.719 122.820 0.042 0.000 1.930 120 A HA -0.107 4.214 4.320 0.001 0.000 0.217 120 A C 2.544 180.180 177.584 0.086 0.000 1.175 120 A CA 0.924 53.001 52.037 0.066 0.000 0.627 120 A CB -0.664 18.362 19.000 0.043 0.000 0.815 120 A HN 0.112 nan 8.150 nan 0.000 0.443 121 V N 0.070 119.998 119.914 0.024 0.000 2.261 121 V HA -0.337 3.783 4.120 0.001 0.000 0.246 121 V C 2.629 178.706 176.094 -0.028 0.000 1.047 121 V CA 2.377 64.682 62.300 0.008 0.000 1.015 121 V CB -0.948 30.814 31.823 -0.102 0.000 0.642 121 V HN 0.667 nan 8.190 nan 0.000 0.446 122 Q N -0.677 119.058 119.800 -0.108 0.000 2.172 122 Q HA -0.197 4.144 4.340 0.001 0.000 0.200 122 Q C 2.304 178.339 176.000 0.059 0.000 0.964 122 Q CA 1.395 57.114 55.803 -0.140 0.000 0.855 122 Q CB -0.095 28.684 28.738 0.069 0.000 0.918 122 Q HN 0.706 nan 8.270 nan 0.000 0.444 123 E N 0.040 120.306 120.200 0.111 0.000 2.046 123 E HA -0.190 4.161 4.350 0.001 0.000 0.190 123 E C 1.591 178.286 176.600 0.159 0.000 0.982 123 E CA 0.773 57.256 56.400 0.139 0.000 0.800 123 E CB -0.074 29.700 29.700 0.124 0.000 0.756 123 E HN 0.443 nan 8.360 nan 0.000 0.449 124 W N 0.475 121.781 121.300 0.011 0.000 2.402 124 W HA -0.142 4.519 4.660 0.001 0.000 0.286 124 W C 1.805 178.343 176.519 0.032 0.000 1.221 124 W CA 0.932 58.291 57.345 0.023 0.000 1.257 124 W CB -0.056 29.415 29.460 0.019 0.000 1.120 124 W HN -0.115 nan 8.180 nan 0.000 0.551 125 V N 1.237 121.259 119.914 0.181 0.000 2.307 125 V HA -0.352 3.769 4.120 0.001 0.000 0.245 125 V C 2.330 178.427 176.094 0.005 0.000 1.045 125 V CA 2.248 64.556 62.300 0.013 0.000 1.024 125 V CB -0.811 30.996 31.823 -0.027 0.000 0.651 125 V HN 0.303 nan 8.190 nan 0.000 0.449 126 M N -0.044 119.621 119.600 0.109 0.000 2.117 126 M HA -0.187 4.294 4.480 0.001 0.000 0.262 126 M C 2.086 178.445 176.300 0.098 0.000 1.065 126 M CA 1.855 57.312 55.300 0.262 0.000 1.114 126 M CB -0.262 32.523 32.600 0.308 0.000 1.361 126 M HN 0.389 nan 8.290 nan 0.000 0.408 127 N N -0.216 118.470 118.700 -0.025 0.000 2.135 127 N HA -0.135 4.605 4.740 0.001 0.000 0.186 127 N C 1.689 177.085 175.510 -0.191 0.000 1.027 127 N CA 1.085 54.082 53.050 -0.088 0.000 0.849 127 N CB -0.439 37.996 38.487 -0.086 0.000 1.002 127 N HN 0.402 nan 8.380 nan 0.000 0.425 128 Q N 0.960 120.515 119.800 -0.409 0.000 2.124 128 Q HA 0.047 4.388 4.340 0.001 0.000 0.202 128 Q C 1.985 177.839 176.000 -0.244 0.000 0.977 128 Q CA 0.934 56.465 55.803 -0.453 0.000 0.850 128 Q CB -0.511 27.689 28.738 -0.897 0.000 0.901 128 Q HN 0.344 nan 8.270 nan 0.000 0.429 129 A N 1.137 123.861 122.820 -0.161 0.000 1.986 129 A HA -0.230 4.090 4.320 0.001 0.000 0.220 129 A C 2.048 179.586 177.584 -0.076 0.000 1.171 129 A CA 1.765 53.757 52.037 -0.074 0.000 0.640 129 A CB -0.330 18.688 19.000 0.030 0.000 0.811 129 A HN 0.300 nan 8.150 nan 0.000 0.451 130 K N -0.434 119.929 120.400 -0.062 0.000 2.155 130 K HA 0.056 4.377 4.320 0.001 0.000 0.203 130 K C 0.194 176.761 176.600 -0.055 0.000 1.052 130 K CA 0.449 56.707 56.287 -0.049 0.000 0.948 130 K CB -0.197 32.285 32.500 -0.028 0.000 0.728 130 K HN 0.279 nan 8.250 nan 0.000 0.448 131 V N 4.441 124.313 119.914 -0.071 0.000 2.452 131 V HA -0.023 4.098 4.120 0.001 0.000 0.286 131 V C -2.191 173.874 176.094 -0.048 0.000 0.995 131 V CA -1.032 61.233 62.300 -0.059 0.000 1.116 131 V CB -0.329 31.451 31.823 -0.072 0.000 0.954 131 V HN 0.106 nan 8.190 nan 0.000 0.473 132 P HA 0.173 nan 4.420 nan 0.000 0.265 132 P C -0.393 176.890 177.300 -0.028 0.000 1.187 132 P CA 0.325 63.406 63.100 -0.031 0.000 0.766 132 P CB 0.591 32.277 31.700 -0.024 0.000 0.820 133 V N -1.216 118.681 119.914 -0.028 0.000 3.141 133 V HA 0.630 4.751 4.120 0.001 0.000 0.312 133 V C -0.030 176.052 176.094 -0.019 0.000 1.157 133 V CA -0.775 61.511 62.300 -0.022 0.000 1.041 133 V CB 1.711 33.519 31.823 -0.026 0.000 1.071 133 V HN 0.606 nan 8.190 nan 0.000 0.441 134 D N 0.916 121.308 120.400 -0.014 0.000 3.685 134 D HA -0.224 4.417 4.640 0.001 0.000 0.152 134 D C 0.805 177.098 176.300 -0.010 0.000 0.966 134 D CA 2.036 56.029 54.000 -0.011 0.000 1.085 134 D CB -1.379 39.413 40.800 -0.014 0.000 0.521 134 D HN 1.177 nan 8.370 nan 0.000 0.543 135 G N -0.188 108.605 108.800 -0.011 0.000 3.287 135 G HA2 0.268 4.228 3.960 0.001 0.000 0.172 135 G HA3 0.268 4.228 3.960 0.001 0.000 0.172 135 G C 0.481 175.373 174.900 -0.013 0.000 1.922 135 G CA 1.298 46.392 45.100 -0.010 0.000 0.952 135 G HN 0.656 nan 8.290 nan 0.000 0.520 136 N N -1.390 117.302 118.700 -0.013 0.000 2.927 136 N HA -0.264 4.477 4.740 0.001 0.000 0.220 136 N C 1.288 176.789 175.510 -0.016 0.000 0.845 136 N CA 1.793 54.834 53.050 -0.015 0.000 1.089 136 N CB -0.600 37.876 38.487 -0.019 0.000 0.994 136 N HN 0.592 nan 8.380 nan 0.000 0.616 137 K N -0.187 120.204 120.400 -0.015 0.000 3.507 137 K HA -0.280 4.040 4.320 0.001 0.000 0.306 137 K C -0.897 175.694 176.600 -0.016 0.000 1.228 137 K CA 2.360 58.638 56.287 -0.014 0.000 1.016 137 K CB -0.928 31.566 32.500 -0.011 0.000 1.305 137 K HN 0.727 nan 8.250 nan 0.000 0.417 138 E N 0.090 120.278 120.200 -0.019 0.000 2.299 138 E HA 0.237 4.587 4.350 0.001 0.000 0.260 138 E C -0.791 175.793 176.600 -0.027 0.000 0.944 138 E CA -0.974 55.413 56.400 -0.021 0.000 0.815 138 E CB 1.230 30.918 29.700 -0.020 0.000 1.252 138 E HN 0.259 nan 8.360 nan 0.000 0.418 139 E N 1.979 122.162 120.200 -0.029 0.000 2.417 139 E HA 0.060 4.411 4.350 0.001 0.000 0.261 139 E C -2.206 174.366 176.600 -0.047 0.000 1.000 139 E CA -1.585 54.793 56.400 -0.037 0.000 0.919 139 E CB 0.400 30.081 29.700 -0.032 0.000 0.955 139 E HN 0.038 nan 8.360 nan 0.000 0.455 140 P HA -0.059 nan 4.420 nan 0.000 0.269 140 P C -0.331 176.916 177.300 -0.088 0.000 1.217 140 P CA 0.252 63.309 63.100 -0.072 0.000 0.783 140 P CB 0.580 32.231 31.700 -0.082 0.000 0.898 141 Q N 0.356 120.101 119.800 -0.092 0.000 2.324 141 Q HA 0.221 4.562 4.340 0.001 0.000 0.207 141 Q C 0.303 176.216 176.000 -0.145 0.000 0.928 141 Q CA 0.683 56.426 55.803 -0.100 0.000 0.890 141 Q CB 0.310 29.004 28.738 -0.074 0.000 1.001 141 Q HN 0.428 nan 8.270 nan 0.000 0.517 142 I N -0.102 120.377 120.570 -0.153 0.000 2.545 142 I HA 0.276 4.447 4.170 0.001 0.000 0.292 142 I C -1.160 174.848 176.117 -0.182 0.000 1.040 142 I CA -0.995 60.191 61.300 -0.191 0.000 1.068 142 I CB 2.237 40.127 38.000 -0.182 0.000 1.251 142 I HN 0.006 nan 8.210 nan 0.000 0.424 143 C N 7.059 126.233 119.300 -0.210 0.000 2.301 143 C HA 0.591 5.052 4.460 0.001 0.000 0.323 143 C C -0.064 174.890 174.990 -0.061 0.000 1.265 143 C CA -0.274 58.675 59.018 -0.115 0.000 1.503 143 C CB 0.419 28.110 27.740 -0.083 0.000 2.195 143 C HN 0.548 nan 8.230 nan 0.000 0.477 144 V N 8.654 128.531 119.914 -0.061 0.000 2.368 144 V HA 0.312 4.433 4.120 0.001 0.000 0.266 144 V C 0.343 176.427 176.094 -0.017 0.000 1.045 144 V CA 0.080 62.342 62.300 -0.064 0.000 0.899 144 V CB 0.592 32.367 31.823 -0.080 0.000 1.006 144 V HN 0.728 nan 8.190 nan 0.000 0.470 145 I N 4.426 124.981 120.570 -0.024 0.000 2.342 145 I HA 0.394 4.565 4.170 0.001 0.000 0.291 145 I C 0.368 176.449 176.117 -0.059 0.000 1.010 145 I CA -0.121 61.172 61.300 -0.011 0.000 1.308 145 I CB 1.118 39.080 38.000 -0.063 0.000 1.400 145 I HN 0.596 nan 8.210 nan 0.000 0.488 146 E N 6.392 126.585 120.200 -0.011 0.000 2.129 146 E HA 0.352 4.703 4.350 0.001 0.000 0.268 146 E C -1.508 175.080 176.600 -0.018 0.000 0.900 146 E CA -0.920 55.467 56.400 -0.022 0.000 0.755 146 E CB 1.637 31.335 29.700 -0.003 0.000 1.117 146 E HN 0.409 nan 8.360 nan 0.000 0.410 147 L N 5.258 126.460 121.223 -0.036 0.000 2.264 147 L HA 0.497 4.838 4.340 0.001 0.000 0.287 147 L C 0.289 177.151 176.870 -0.012 0.000 1.039 147 L CA -0.061 54.773 54.840 -0.010 0.000 0.829 147 L CB 1.011 43.081 42.059 0.019 0.000 1.211 147 L HN 0.612 nan 8.230 nan 0.000 0.427 148 G N 2.817 111.593 108.800 -0.041 0.000 2.683 148 G HA2 0.469 4.429 3.960 0.001 0.000 0.260 148 G HA3 0.469 4.429 3.960 0.001 0.000 0.260 148 G C 0.249 175.140 174.900 -0.015 0.000 1.238 148 G CA 0.136 45.215 45.100 -0.036 0.000 0.934 148 G HN 1.305 nan 8.290 nan 0.000 0.534 149 G N -1.753 107.042 108.800 -0.008 0.000 2.750 149 G HA2 0.143 4.104 3.960 0.001 0.000 0.228 149 G HA3 0.143 4.104 3.960 0.001 0.000 0.228 149 G C -0.146 174.772 174.900 0.030 0.000 1.367 149 G CA 0.133 45.242 45.100 0.014 0.000 0.871 149 G HN 1.336 nan 8.290 nan 0.000 0.560 150 T N 0.842 115.423 114.554 0.046 0.000 2.863 150 T HA 0.553 4.903 4.350 0.001 0.000 0.285 150 T C 0.712 175.468 174.700 0.093 0.000 1.009 150 T CA -0.654 61.483 62.100 0.061 0.000 0.989 150 T CB 1.445 70.339 68.868 0.043 0.000 1.004 150 T HN 0.623 nan 8.240 nan 0.000 0.455 151 I N 2.718 123.369 120.570 0.135 0.000 2.752 151 I HA 0.166 4.337 4.170 0.001 0.000 0.289 151 I C 1.649 177.830 176.117 0.105 0.000 1.197 151 I CA 1.436 62.820 61.300 0.141 0.000 1.432 151 I CB -0.222 37.888 38.000 0.184 0.000 1.359 151 I HN 1.120 nan 8.210 nan 0.000 0.571 152 G N 5.464 114.316 108.800 0.088 0.000 2.254 152 G HA2 -0.197 3.764 3.960 0.001 0.000 0.225 152 G HA3 -0.197 3.764 3.960 0.001 0.000 0.225 152 G C 0.151 175.088 174.900 0.063 0.000 1.003 152 G CA -0.324 44.817 45.100 0.068 0.000 0.622 152 G HN 0.526 nan 8.290 nan 0.000 0.507 153 D N 0.786 121.228 120.400 0.069 0.000 2.493 153 D HA 0.302 4.942 4.640 0.001 0.000 0.240 153 D C 1.752 178.094 176.300 0.071 0.000 1.142 153 D CA -0.253 53.784 54.000 0.063 0.000 0.872 153 D CB 0.703 41.543 40.800 0.066 0.000 1.173 153 D HN 0.075 nan 8.370 nan 0.000 0.467 154 I N 2.391 122.995 120.570 0.057 0.000 2.194 154 I HA -0.276 3.894 4.170 0.001 0.000 0.246 154 I C 1.973 178.138 176.117 0.079 0.000 1.093 154 I CA 1.529 62.863 61.300 0.057 0.000 1.355 154 I CB -0.389 37.637 38.000 0.042 0.000 1.046 154 I HN 0.392 nan 8.210 nan 0.000 0.413 155 E N 0.081 120.338 120.200 0.095 0.000 2.274 155 E HA -0.053 4.297 4.350 0.001 0.000 0.194 155 E C 2.328 179.074 176.600 0.244 0.000 0.996 155 E CA 0.987 57.476 56.400 0.147 0.000 0.840 155 E CB -0.580 29.201 29.700 0.135 0.000 0.772 155 E HN 0.506 nan 8.360 nan 0.000 0.491 156 G N 0.316 109.244 108.800 0.214 0.000 2.572 156 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 156 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 156 G C 1.333 176.395 174.900 0.270 0.000 1.133 156 G CA 0.253 45.529 45.100 0.293 0.000 0.791 156 G HN 0.050 nan 8.290 nan 0.000 0.538 157 M N 1.077 120.767 119.600 0.151 0.000 2.080 157 M HA -0.028 4.452 4.480 0.001 0.000 0.260 157 M C -0.115 176.204 176.300 0.031 0.000 1.068 157 M CA 1.238 56.591 55.300 0.088 0.000 1.109 157 M CB -2.072 30.559 32.600 0.051 0.000 1.342 157 M HN 0.056 nan 8.290 nan 0.000 0.405 158 P HA -0.108 nan 4.420 nan 0.000 0.218 158 P C 1.515 178.622 177.300 -0.321 0.000 1.149 158 P CA 1.353 64.293 63.100 -0.267 0.000 0.817 158 P CB -0.316 31.093 31.700 -0.486 0.000 0.785 159 F N -1.093 118.879 119.950 0.037 0.000 2.234 159 F HA -0.092 4.435 4.527 0.001 0.000 0.296 159 F C 2.335 178.218 175.800 0.137 0.000 1.089 159 F CA 0.709 58.732 58.000 0.039 0.000 1.343 159 F CB -1.445 37.620 39.000 0.107 0.000 1.040 159 F HN -0.310 nan 8.300 nan 0.000 0.498 160 V N 0.119 120.236 119.914 0.338 0.000 2.407 160 V HA -0.267 3.853 4.120 0.001 0.000 0.248 160 V C 2.374 178.592 176.094 0.207 0.000 1.055 160 V CA 2.069 64.557 62.300 0.313 0.000 1.049 160 V CB -0.549 31.407 31.823 0.223 0.000 0.662 160 V HN 0.242 nan 8.190 nan 0.000 0.455 161 E N 1.138 121.399 120.200 0.102 0.000 2.077 161 E HA -0.182 4.168 4.350 0.001 0.000 0.193 161 E C 2.142 178.752 176.600 0.017 0.000 0.989 161 E CA 1.699 58.130 56.400 0.050 0.000 0.800 161 E CB -0.545 29.157 29.700 0.002 0.000 0.746 161 E HN 0.491 nan 8.360 nan 0.000 0.452 162 A N -0.306 122.471 122.820 -0.071 0.000 1.892 162 A HA -0.169 4.151 4.320 0.001 0.000 0.218 162 A C 2.056 179.516 177.584 -0.206 0.000 1.188 162 A CA 1.732 53.640 52.037 -0.214 0.000 0.631 162 A CB -0.944 17.805 19.000 -0.417 0.000 0.822 162 A HN 0.371 nan 8.150 nan 0.000 0.447 163 F N -0.793 119.219 119.950 0.103 0.000 2.416 163 F HA 0.094 4.621 4.527 0.001 0.000 0.296 163 F C 2.283 178.090 175.800 0.012 0.000 1.099 163 F CA 0.904 58.971 58.000 0.112 0.000 1.427 163 F CB -0.339 38.783 39.000 0.203 0.000 1.079 163 F HN 0.182 nan 8.300 nan 0.000 0.536 164 R N 0.627 121.237 120.500 0.183 0.000 2.080 164 R HA -0.210 4.131 4.340 0.001 0.000 0.236 164 R C 2.054 178.410 176.300 0.093 0.000 1.137 164 R CA 1.996 58.156 56.100 0.101 0.000 0.943 164 R CB -0.323 30.058 30.300 0.135 0.000 0.846 164 R HN 0.323 nan 8.270 nan 0.000 0.431 165 Q N -0.790 119.087 119.800 0.127 0.000 2.084 165 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 165 Q C 1.958 178.020 176.000 0.104 0.000 0.978 165 Q CA 1.751 57.649 55.803 0.159 0.000 0.844 165 Q CB -0.169 28.623 28.738 0.091 0.000 0.898 165 Q HN 0.358 nan 8.270 nan 0.000 0.426 166 F N 2.207 122.072 119.950 -0.142 0.000 2.171 166 F HA -0.235 4.292 4.527 0.001 0.000 0.300 166 F C 2.643 178.155 175.800 -0.480 0.000 1.090 166 F CA 1.585 59.443 58.000 -0.236 0.000 1.293 166 F CB 0.009 38.902 39.000 -0.178 0.000 1.013 166 F HN 0.117 nan 8.300 nan 0.000 0.486 167 Q N -0.681 118.675 119.800 -0.740 0.000 2.234 167 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 167 Q C 1.595 177.143 176.000 -0.753 0.000 0.980 167 Q CA 1.804 56.896 55.803 -1.185 0.000 0.869 167 Q CB -0.883 27.170 28.738 -1.142 0.000 0.912 167 Q HN 0.439 nan 8.270 nan 0.000 0.436 168 F N 0.977 120.753 119.950 -0.289 0.000 2.416 168 F HA 0.190 4.718 4.527 0.001 0.000 0.296 168 F C 2.084 177.760 175.800 -0.206 0.000 1.099 168 F CA 0.584 58.474 58.000 -0.183 0.000 1.427 168 F CB 0.132 39.061 39.000 -0.118 0.000 1.079 168 F HN -0.033 nan 8.300 nan 0.000 0.536 169 K N 0.267 120.568 120.400 -0.165 0.000 2.044 169 K HA 0.027 4.348 4.320 0.001 0.000 0.204 169 K C 2.302 178.714 176.600 -0.313 0.000 1.049 169 K CA 1.063 57.204 56.287 -0.243 0.000 0.945 169 K CB -0.423 31.874 32.500 -0.337 0.000 0.724 169 K HN 0.138 nan 8.250 nan 0.000 0.440 170 A N 1.419 123.916 122.820 -0.539 0.000 2.070 170 A HA -0.113 4.208 4.320 0.001 0.000 0.220 170 A C -0.125 177.424 177.584 -0.058 0.000 1.159 170 A CA 0.897 52.756 52.037 -0.295 0.000 0.656 170 A CB -0.385 18.443 19.000 -0.287 0.000 0.800 170 A HN 0.314 nan 8.150 nan 0.000 0.453 171 K N -3.600 116.752 120.400 -0.080 0.000 2.985 171 K HA -0.186 4.135 4.320 0.001 0.000 0.599 171 K C 0.463 177.099 176.600 0.059 0.000 2.574 171 K CA 0.614 56.907 56.287 0.010 0.000 1.987 171 K CB -0.323 32.201 32.500 0.040 0.000 2.747 171 K HN 0.398 nan 8.250 nan 0.000 0.148 172 R N 1.661 122.205 120.500 0.073 0.000 2.090 172 R HA -0.110 4.231 4.340 0.001 0.000 0.228 172 R C 1.848 178.236 176.300 0.146 0.000 1.110 172 R CA 1.798 57.961 56.100 0.103 0.000 0.973 172 R CB 0.057 30.407 30.300 0.084 0.000 0.869 172 R HN 0.624 nan 8.270 nan 0.000 0.440 173 E N -0.109 120.180 120.200 0.148 0.000 2.472 173 E HA -0.155 4.196 4.350 0.001 0.000 0.200 173 E C 0.076 176.787 176.600 0.185 0.000 1.046 173 E CA 0.802 57.317 56.400 0.192 0.000 0.871 173 E CB -0.056 29.792 29.700 0.247 0.000 0.806 173 E HN 0.355 nan 8.360 nan 0.000 0.533 174 N N -0.466 118.351 118.700 0.195 0.000 2.197 174 N HA 0.160 4.900 4.740 0.001 0.000 0.228 174 N C -1.148 174.580 175.510 0.364 0.000 1.212 174 N CA -0.104 53.081 53.050 0.225 0.000 0.883 174 N CB 0.761 39.383 38.487 0.224 0.000 1.107 174 N HN 0.070 nan 8.380 nan 0.000 0.519 175 F N 1.873 121.914 119.950 0.151 0.000 2.604 175 F HA 0.474 5.001 4.527 0.001 0.000 0.316 175 F C -0.905 174.964 175.800 0.115 0.000 1.136 175 F CA -0.983 57.118 58.000 0.169 0.000 0.989 175 F CB 1.032 40.096 39.000 0.107 0.000 1.258 175 F HN 0.078 nan 8.300 nan 0.000 0.451 176 C N 3.052 122.227 119.300 -0.209 0.000 3.291 176 C HA 0.928 5.389 4.460 0.001 0.000 0.316 176 C C -1.420 173.449 174.990 -0.202 0.000 1.391 176 C CA -0.718 58.292 59.018 -0.013 0.000 1.394 176 C CB 1.271 29.094 27.740 0.139 0.000 1.744 176 C HN 1.057 nan 8.230 nan 0.000 0.461 177 N N -0.216 118.495 118.700 0.018 0.000 2.357 177 N HA 0.808 5.548 4.740 0.001 0.000 0.284 177 N C -1.704 173.853 175.510 0.077 0.000 1.236 177 N CA -0.822 52.231 53.050 0.004 0.000 0.774 177 N CB 1.669 40.192 38.487 0.060 0.000 1.534 177 N HN 0.851 nan 8.380 nan 0.000 0.478 178 I N 0.689 121.301 120.570 0.071 0.000 2.478 178 I HA 0.220 4.391 4.170 0.001 0.000 0.287 178 I C -1.311 174.875 176.117 0.116 0.000 1.042 178 I CA -0.700 60.653 61.300 0.089 0.000 1.067 178 I CB 1.708 39.764 38.000 0.093 0.000 1.233 178 I HN 0.710 nan 8.210 nan 0.000 0.431 179 H N 5.962 125.035 119.070 0.005 0.000 2.511 179 H HA 0.516 5.072 4.556 0.001 0.000 0.328 179 H C -1.310 174.019 175.328 0.001 0.000 1.044 179 H CA -0.411 55.642 56.048 0.008 0.000 1.212 179 H CB 1.415 31.189 29.762 0.019 0.000 1.428 179 H HN 0.206 nan 8.280 nan 0.000 0.483 180 V N 5.133 124.849 119.914 -0.330 0.000 2.318 180 V HA 0.308 4.429 4.120 0.001 0.000 0.271 180 V C 0.240 176.112 176.094 -0.371 0.000 1.030 180 V CA -0.328 61.821 62.300 -0.253 0.000 0.844 180 V CB 0.567 32.304 31.823 -0.143 0.000 1.015 180 V HN 0.788 nan 8.190 nan 0.000 0.460 181 S N 4.217 119.754 115.700 -0.271 0.000 2.600 181 S HA 0.782 5.252 4.470 0.001 0.000 0.300 181 S C -0.855 173.698 174.600 -0.079 0.000 1.087 181 S CA -0.618 57.463 58.200 -0.198 0.000 0.965 181 S CB 1.695 64.831 63.200 -0.108 0.000 1.089 181 S HN 0.602 nan 8.310 nan 0.000 0.496 182 L N 3.801 124.998 121.223 -0.043 0.000 2.326 182 L HA 0.653 4.993 4.340 0.001 0.000 0.278 182 L C -1.074 175.797 176.870 0.000 0.000 1.092 182 L CA 0.001 54.830 54.840 -0.018 0.000 0.810 182 L CB 1.306 43.359 42.059 -0.011 0.000 1.153 182 L HN 0.413 nan 8.230 nan 0.000 0.439 183 V N 7.424 127.340 119.914 0.003 0.000 2.284 183 V HA 0.417 4.537 4.120 0.001 0.000 0.274 183 V C -1.969 174.131 176.094 0.010 0.000 1.023 183 V CA -1.233 61.074 62.300 0.012 0.000 0.808 183 V CB 0.806 32.636 31.823 0.013 0.000 1.035 183 V HN 0.774 nan 8.190 nan 0.000 0.445 184 P HA 0.295 nan 4.420 nan 0.000 0.276 184 P C -0.997 176.307 177.300 0.007 0.000 1.261 184 P CA -0.495 62.610 63.100 0.007 0.000 0.800 184 P CB 1.167 32.871 31.700 0.007 0.000 1.066 185 Q N 0.703 120.506 119.800 0.005 0.000 2.418 185 Q HA 0.316 4.657 4.340 0.001 0.000 0.240 185 Q C -1.607 174.394 176.000 0.002 0.000 0.859 185 Q CA -0.430 55.375 55.803 0.003 0.000 0.916 185 Q CB 0.838 29.577 28.738 0.002 0.000 1.448 185 Q HN 0.327 nan 8.270 nan 0.000 0.439 186 L N 2.951 124.175 121.223 0.002 0.000 2.380 186 L HA 0.165 4.506 4.340 0.001 0.000 0.273 186 L C 1.710 178.580 176.870 -0.000 0.000 1.138 186 L CA 0.260 55.100 54.840 0.001 0.000 0.832 186 L CB 1.140 43.199 42.059 0.001 0.000 1.124 186 L HN 0.927 nan 8.230 nan 0.000 0.454 187 S N 2.092 117.791 115.700 -0.001 0.000 2.400 187 S HA -0.233 4.237 4.470 0.001 0.000 0.232 187 S C 1.856 176.455 174.600 -0.002 0.000 1.025 187 S CA 0.888 59.087 58.200 -0.002 0.000 0.993 187 S CB -0.307 62.892 63.200 -0.001 0.000 0.808 187 S HN 0.770 nan 8.310 nan 0.000 0.478 188 A N 1.620 124.440 122.820 -0.001 0.000 2.024 188 A HA -0.026 4.295 4.320 0.001 0.000 0.220 188 A C 2.432 180.015 177.584 -0.002 0.000 1.164 188 A CA 2.143 54.179 52.037 -0.001 0.000 0.643 188 A CB -1.018 17.982 19.000 -0.001 0.000 0.806 188 A HN 0.874 nan 8.150 nan 0.000 0.451 189 T N -7.072 107.481 114.554 -0.002 0.000 2.989 189 T HA 0.435 4.785 4.350 0.001 0.000 0.250 189 T C 1.587 176.286 174.700 -0.003 0.000 0.981 189 T CA 1.078 63.177 62.100 -0.002 0.000 0.980 189 T CB 0.202 69.070 68.868 -0.001 0.000 1.133 189 T HN 1.694 nan 8.240 nan 0.000 0.489 190 G N 1.806 110.604 108.800 -0.003 0.000 2.205 190 G HA2 -0.251 3.710 3.960 0.001 0.000 0.261 190 G HA3 -0.251 3.710 3.960 0.001 0.000 0.261 190 G C -0.164 174.733 174.900 -0.004 0.000 0.980 190 G CA 0.240 45.337 45.100 -0.005 0.000 0.632 190 G HN 0.685 nan 8.290 nan 0.000 0.533 191 E N 1.414 121.613 120.200 -0.001 0.000 2.180 191 E HA 0.368 4.718 4.350 0.001 0.000 0.283 191 E C 0.486 177.088 176.600 0.004 0.000 1.061 191 E CA -0.185 56.216 56.400 0.001 0.000 0.861 191 E CB 0.490 30.192 29.700 0.004 0.000 1.056 191 E HN 0.561 nan 8.360 nan 0.000 0.407 192 Q N 2.613 122.415 119.800 0.004 0.000 2.373 192 Q HA 0.163 4.504 4.340 0.001 0.000 0.255 192 Q C -0.326 175.683 176.000 0.015 0.000 0.980 192 Q CA -0.027 55.780 55.803 0.007 0.000 0.882 192 Q CB 0.812 29.552 28.738 0.004 0.000 1.249 192 Q HN 0.126 nan 8.270 nan 0.000 0.438 193 K N 1.094 121.505 120.400 0.018 0.000 2.316 193 K HA 0.236 4.556 4.320 0.001 0.000 0.251 193 K C 0.380 177.001 176.600 0.034 0.000 0.934 193 K CA -0.381 55.921 56.287 0.025 0.000 0.802 193 K CB 1.843 34.353 32.500 0.017 0.000 1.171 193 K HN 0.771 nan 8.250 nan 0.000 0.426 194 T N -2.357 112.228 114.554 0.051 0.000 3.022 194 T HA 0.054 4.404 4.350 0.001 0.000 0.250 194 T C 1.501 176.237 174.700 0.061 0.000 1.060 194 T CA 0.182 62.324 62.100 0.070 0.000 1.013 194 T CB 0.243 69.185 68.868 0.124 0.000 0.982 194 T HN 0.277 nan 8.240 nan 0.000 0.508 195 K N 2.467 122.888 120.400 0.034 0.000 2.032 195 K HA 0.065 4.386 4.320 0.001 0.000 0.209 195 K C -0.858 175.760 176.600 0.030 0.000 1.048 195 K CA 1.101 57.398 56.287 0.016 0.000 0.927 195 K CB -1.272 31.225 32.500 -0.005 0.000 0.712 195 K HN 0.285 nan 8.250 nan 0.000 0.441 196 P HA -0.133 nan 4.420 nan 0.000 0.216 196 P C 0.926 178.262 177.300 0.059 0.000 1.153 196 P CA 1.648 64.771 63.100 0.038 0.000 0.858 196 P CB -0.029 31.689 31.700 0.030 0.000 0.789 197 T N -0.967 113.626 114.554 0.065 0.000 2.857 197 T HA -0.134 4.217 4.350 0.001 0.000 0.266 197 T C 1.836 176.599 174.700 0.105 0.000 1.048 197 T CA 1.078 63.234 62.100 0.093 0.000 1.139 197 T CB -0.588 68.327 68.868 0.078 0.000 0.874 197 T HN 0.256 nan 8.240 nan 0.000 0.455 198 Q N 0.896 120.750 119.800 0.090 0.000 2.077 198 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 198 Q C 2.317 178.362 176.000 0.075 0.000 0.989 198 Q CA 1.335 57.193 55.803 0.091 0.000 0.853 198 Q CB -0.177 28.603 28.738 0.071 0.000 0.907 198 Q HN 0.419 nan 8.270 nan 0.000 0.418 199 N N -0.142 118.594 118.700 0.059 0.000 2.142 199 N HA -0.106 4.634 4.740 0.001 0.000 0.186 199 N C 1.800 177.345 175.510 0.059 0.000 1.023 199 N CA 1.023 54.102 53.050 0.049 0.000 0.852 199 N CB -0.455 38.054 38.487 0.037 0.000 0.998 199 N HN 0.059 nan 8.380 nan 0.000 0.424 200 S N 0.473 116.227 115.700 0.089 0.000 2.359 200 S HA -0.079 4.391 4.470 0.001 0.000 0.224 200 S C 2.084 176.708 174.600 0.040 0.000 1.035 200 S CA 1.027 59.305 58.200 0.129 0.000 1.018 200 S CB -0.308 63.052 63.200 0.266 0.000 0.876 200 S HN 0.072 nan 8.310 nan 0.000 0.448 201 V N 2.777 122.714 119.914 0.038 0.000 2.392 201 V HA -0.172 3.948 4.120 0.001 0.000 0.249 201 V C 2.650 178.725 176.094 -0.032 0.000 1.059 201 V CA 1.938 64.205 62.300 -0.054 0.000 1.051 201 V CB -0.722 31.124 31.823 0.038 0.000 0.658 201 V HN 0.457 nan 8.190 nan 0.000 0.455 202 R N 0.326 120.836 120.500 0.018 0.000 2.073 202 R HA -0.114 4.226 4.340 0.001 0.000 0.234 202 R C 2.490 178.795 176.300 0.007 0.000 1.134 202 R CA 1.483 57.596 56.100 0.021 0.000 0.952 202 R CB -0.798 29.523 30.300 0.034 0.000 0.850 202 R HN 0.523 nan 8.270 nan 0.000 0.433 203 A N 1.863 124.688 122.820 0.008 0.000 1.892 203 A HA -0.204 4.116 4.320 0.001 0.000 0.218 203 A C 2.190 179.771 177.584 -0.005 0.000 1.188 203 A CA 1.389 53.434 52.037 0.012 0.000 0.631 203 A CB -0.599 18.418 19.000 0.028 0.000 0.822 203 A HN 0.232 nan 8.150 nan 0.000 0.447 204 L N -0.126 121.061 121.223 -0.060 0.000 2.017 204 L HA -0.153 4.188 4.340 0.001 0.000 0.208 204 L C 2.508 179.361 176.870 -0.029 0.000 1.073 204 L CA 2.038 56.826 54.840 -0.087 0.000 0.745 204 L CB -0.583 41.307 42.059 -0.281 0.000 0.894 204 L HN 0.361 nan 8.230 nan 0.000 0.432 205 R N -0.732 119.753 120.500 -0.025 0.000 2.120 205 R HA -0.101 4.239 4.340 0.001 0.000 0.234 205 R C 2.170 178.484 176.300 0.023 0.000 1.123 205 R CA 1.092 57.196 56.100 0.007 0.000 0.975 205 R CB -0.935 29.371 30.300 0.009 0.000 0.866 205 R HN 0.587 nan 8.270 nan 0.000 0.446 206 G N 1.080 109.892 108.800 0.019 0.000 2.432 206 G HA2 -0.192 3.769 3.960 0.001 0.000 0.219 206 G HA3 -0.192 3.769 3.960 0.001 0.000 0.219 206 G C 1.310 176.233 174.900 0.037 0.000 1.135 206 G CA 0.336 45.452 45.100 0.026 0.000 0.767 206 G HN 0.174 nan 8.290 nan 0.000 0.550 207 L N 0.249 121.498 121.223 0.043 0.000 2.591 207 L HA 0.293 4.633 4.340 0.001 0.000 0.228 207 L C 1.950 178.865 176.870 0.075 0.000 1.133 207 L CA 0.471 55.347 54.840 0.060 0.000 0.880 207 L CB 0.167 42.267 42.059 0.069 0.000 1.033 207 L HN 0.391 nan 8.230 nan 0.000 0.450 208 G N 0.030 108.872 108.800 0.071 0.000 2.179 208 G HA2 -0.218 3.742 3.960 0.001 0.000 0.220 208 G HA3 -0.218 3.742 3.960 0.001 0.000 0.220 208 G C -0.020 174.930 174.900 0.083 0.000 0.990 208 G CA -0.511 44.644 45.100 0.091 0.000 0.646 208 G HN 0.165 nan 8.290 nan 0.000 0.517 209 L N 1.512 122.777 121.223 0.070 0.000 2.307 209 L HA 0.719 5.060 4.340 0.001 0.000 0.284 209 L C 0.321 177.220 176.870 0.047 0.000 1.023 209 L CA -0.751 54.131 54.840 0.069 0.000 0.810 209 L CB 2.069 44.190 42.059 0.102 0.000 1.231 209 L HN 0.128 nan 8.230 nan 0.000 0.423 210 S N 4.346 120.080 115.700 0.057 0.000 2.442 210 S HA 0.525 4.995 4.470 0.001 0.000 0.297 210 S C -2.424 172.214 174.600 0.065 0.000 1.131 210 S CA -1.450 56.781 58.200 0.052 0.000 1.092 210 S CB 1.064 64.299 63.200 0.059 0.000 0.998 210 S HN 0.280 nan 8.310 nan 0.000 0.478 211 P HA 0.269 nan 4.420 nan 0.000 0.282 211 P C -0.250 177.089 177.300 0.065 0.000 1.262 211 P CA -0.214 62.921 63.100 0.059 0.000 0.773 211 P CB 0.791 32.518 31.700 0.045 0.000 0.879 212 D N 2.156 122.608 120.400 0.086 0.000 2.213 212 D HA 0.070 4.710 4.640 0.001 0.000 0.205 212 D C 0.602 176.873 176.300 -0.048 0.000 0.961 212 D CA 1.099 55.163 54.000 0.106 0.000 0.853 212 D CB 0.461 41.394 40.800 0.220 0.000 0.967 212 D HN 0.337 nan 8.370 nan 0.000 0.496 213 L N 0.961 122.144 121.223 -0.067 0.000 2.401 213 L HA 0.466 4.807 4.340 0.001 0.000 0.266 213 L C -0.609 176.232 176.870 -0.048 0.000 0.991 213 L CA -0.693 54.043 54.840 -0.173 0.000 0.818 213 L CB 2.984 44.888 42.059 -0.260 0.000 1.321 213 L HN -0.273 nan 8.230 nan 0.000 0.413 214 I N 2.914 123.451 120.570 -0.055 0.000 2.330 214 I HA 0.298 4.468 4.170 0.001 0.000 0.289 214 I C -0.463 175.634 176.117 -0.034 0.000 1.001 214 I CA -0.757 60.548 61.300 0.008 0.000 1.193 214 I CB 1.890 39.910 38.000 0.034 0.000 1.345 214 I HN 0.195 nan 8.210 nan 0.000 0.461 215 V N 6.101 125.995 119.914 -0.033 0.000 2.348 215 V HA 0.160 4.281 4.120 0.001 0.000 0.270 215 V C -0.020 176.044 176.094 -0.049 0.000 1.037 215 V CA -0.414 61.856 62.300 -0.050 0.000 0.872 215 V CB 0.947 32.740 31.823 -0.051 0.000 1.002 215 V HN 0.801 nan 8.190 nan 0.000 0.464 216 C N 7.029 126.308 119.300 -0.035 0.000 2.303 216 C HA 0.493 4.954 4.460 0.001 0.000 0.341 216 C C 0.700 175.680 174.990 -0.017 0.000 1.244 216 C CA -0.974 58.030 59.018 -0.022 0.000 1.765 216 C CB -0.468 27.267 27.740 -0.009 0.000 2.379 216 C HN 0.704 nan 8.230 nan 0.000 0.530 217 R N 2.513 122.999 120.500 -0.023 0.000 2.474 217 R HA 0.713 5.054 4.340 0.001 0.000 0.295 217 R C -0.151 176.152 176.300 0.005 0.000 0.980 217 R CA 0.138 56.229 56.100 -0.015 0.000 0.934 217 R CB 1.946 32.227 30.300 -0.032 0.000 1.101 217 R HN 0.951 nan 8.270 nan 0.000 0.469 218 S N -0.811 114.905 115.700 0.027 0.000 2.587 218 S HA 0.235 4.705 4.470 0.001 0.000 0.269 218 S C 0.378 175.009 174.600 0.052 0.000 1.154 218 S CA -0.803 57.417 58.200 0.033 0.000 0.824 218 S CB 1.545 64.764 63.200 0.032 0.000 1.118 218 S HN 0.342 nan 8.310 nan 0.000 0.462 219 S N 1.226 116.946 115.700 0.034 0.000 2.345 219 S HA 0.082 4.553 4.470 0.001 0.000 0.220 219 S C 1.229 175.857 174.600 0.048 0.000 1.031 219 S CA 1.557 59.778 58.200 0.035 0.000 0.996 219 S CB -0.517 62.694 63.200 0.017 0.000 0.882 219 S HN 1.135 nan 8.310 nan 0.000 0.445 220 T N -0.005 114.559 114.554 0.017 0.000 2.948 220 T HA 0.575 4.926 4.350 0.001 0.000 0.285 220 T C -3.195 171.456 174.700 -0.081 0.000 1.019 220 T CA -2.455 59.625 62.100 -0.033 0.000 1.013 220 T CB 1.314 70.154 68.868 -0.046 0.000 1.117 220 T HN -0.144 nan 8.240 nan 0.000 0.533 221 P HA 0.324 nan 4.420 nan 0.000 0.272 221 P C -0.542 176.679 177.300 -0.133 0.000 1.223 221 P CA -0.425 62.463 63.100 -0.352 0.000 0.784 221 P CB 0.277 31.622 31.700 -0.593 0.000 0.923 222 I N 2.181 122.712 120.570 -0.066 0.000 2.395 222 I HA 0.122 4.293 4.170 0.001 0.000 0.289 222 I C 1.336 177.427 176.117 -0.043 0.000 1.023 222 I CA -0.501 60.778 61.300 -0.035 0.000 1.350 222 I CB 0.513 38.508 38.000 -0.008 0.000 1.409 222 I HN 0.393 nan 8.210 nan 0.000 0.507 223 E N 7.003 127.180 120.200 -0.038 0.000 2.319 223 E HA 0.137 4.487 4.350 0.001 0.000 0.268 223 E C 0.407 176.988 176.600 -0.032 0.000 1.050 223 E CA -0.631 55.747 56.400 -0.037 0.000 0.878 223 E CB 1.109 30.790 29.700 -0.032 0.000 1.066 223 E HN 0.482 nan 8.360 nan 0.000 0.406 224 M N 1.184 120.764 119.600 -0.033 0.000 2.144 224 M HA -0.169 4.312 4.480 0.001 0.000 0.260 224 M C 2.080 178.356 176.300 -0.039 0.000 1.067 224 M CA 2.088 57.367 55.300 -0.036 0.000 1.095 224 M CB -1.769 30.810 32.600 -0.034 0.000 1.365 224 M HN 0.763 nan 8.290 nan 0.000 0.406 225 A N -0.232 122.569 122.820 -0.032 0.000 1.902 225 A HA -0.063 4.257 4.320 0.001 0.000 0.217 225 A C 2.507 180.073 177.584 -0.031 0.000 1.181 225 A CA 1.713 53.731 52.037 -0.032 0.000 0.623 225 A CB -0.870 18.119 19.000 -0.018 0.000 0.818 225 A HN 0.305 nan 8.150 nan 0.000 0.443 226 V N 0.065 119.967 119.914 -0.020 0.000 2.453 226 V HA -0.203 3.918 4.120 0.001 0.000 0.247 226 V C 2.500 178.579 176.094 -0.025 0.000 1.048 226 V CA 2.238 64.532 62.300 -0.009 0.000 1.049 226 V CB -0.545 31.277 31.823 -0.001 0.000 0.672 226 V HN 0.723 nan 8.190 nan 0.000 0.457 227 K N 0.449 120.828 120.400 -0.036 0.000 2.209 227 K HA -0.225 4.096 4.320 0.001 0.000 0.204 227 K C 2.164 178.719 176.600 -0.075 0.000 1.048 227 K CA 1.712 57.971 56.287 -0.048 0.000 0.940 227 K CB -0.121 32.352 32.500 -0.044 0.000 0.729 227 K HN 0.624 nan 8.250 nan 0.000 0.451 228 E N 0.991 121.139 120.200 -0.088 0.000 2.072 228 E HA -0.195 4.155 4.350 0.001 0.000 0.190 228 E C 1.468 177.940 176.600 -0.214 0.000 0.982 228 E CA 1.010 57.331 56.400 -0.131 0.000 0.803 228 E CB 0.067 29.700 29.700 -0.111 0.000 0.755 228 E HN 0.266 nan 8.360 nan 0.000 0.453 229 K N 0.290 120.574 120.400 -0.193 0.000 2.097 229 K HA -0.103 4.217 4.320 0.001 0.000 0.206 229 K C 2.302 178.766 176.600 -0.226 0.000 1.049 229 K CA 1.373 57.483 56.287 -0.295 0.000 0.933 229 K CB -0.123 32.377 32.500 -0.001 0.000 0.717 229 K HN 0.205 nan 8.250 nan 0.000 0.442 230 I N 0.533 121.051 120.570 -0.086 0.000 2.163 230 I HA -0.308 3.862 4.170 0.001 0.000 0.240 230 I C 2.646 178.710 176.117 -0.088 0.000 1.081 230 I CA 1.089 62.371 61.300 -0.030 0.000 1.353 230 I CB -0.356 37.637 38.000 -0.011 0.000 1.054 230 I HN 0.146 nan 8.210 nan 0.000 0.407 231 S N 0.463 116.087 115.700 -0.126 0.000 2.372 231 S HA -0.311 4.159 4.470 0.001 0.000 0.227 231 S C 2.135 176.607 174.600 -0.214 0.000 1.044 231 S CA 2.122 60.238 58.200 -0.140 0.000 1.050 231 S CB -0.287 62.833 63.200 -0.133 0.000 0.901 231 S HN 0.385 nan 8.310 nan 0.000 0.447 232 M N -0.793 118.594 119.600 -0.355 0.000 2.248 232 M HA 0.193 4.673 4.480 0.001 0.000 0.265 232 M C 1.364 177.325 176.300 -0.566 0.000 1.079 232 M CA 1.435 56.439 55.300 -0.493 0.000 1.150 232 M CB -0.057 32.139 32.600 -0.673 0.000 1.366 232 M HN 0.469 nan 8.290 nan 0.000 0.433 233 F N -1.538 118.266 119.950 -0.242 0.000 2.710 233 F HA -0.041 4.487 4.527 0.001 0.000 0.298 233 F C 1.698 177.383 175.800 -0.191 0.000 1.137 233 F CA -0.304 57.550 58.000 -0.243 0.000 1.444 233 F CB -0.042 38.904 39.000 -0.090 0.000 1.111 233 F HN 0.206 nan 8.300 nan 0.000 0.580 234 C N -1.179 118.114 119.300 -0.011 0.000 2.974 234 C HA 0.192 4.652 4.460 0.001 0.000 0.282 234 C C 0.124 175.197 174.990 0.138 0.000 1.292 234 C CA -0.300 58.779 59.018 0.101 0.000 1.710 234 C CB -2.105 25.683 27.740 0.081 0.000 2.036 234 C HN 0.562 nan 8.230 nan 0.000 0.629 235 H N -0.300 118.792 119.070 0.036 0.000 2.677 235 H HA -0.100 4.456 4.556 0.001 0.000 0.321 235 H C -0.161 175.173 175.328 0.009 0.000 1.171 235 H CA 0.871 56.932 56.048 0.021 0.000 1.139 235 H CB -1.730 28.055 29.762 0.037 0.000 1.515 235 H HN 0.514 nan 8.280 nan 0.000 0.423 236 V N -2.705 117.232 119.914 0.039 0.000 3.001 236 V HA 0.570 4.690 4.120 0.001 0.000 0.314 236 V C 0.548 176.628 176.094 -0.023 0.000 1.099 236 V CA -1.381 60.929 62.300 0.016 0.000 0.989 236 V CB 2.412 34.231 31.823 -0.006 0.000 1.040 236 V HN 0.263 nan 8.190 nan 0.000 0.434 237 N N 2.835 121.523 118.700 -0.020 0.000 2.453 237 N HA 0.243 4.984 4.740 0.001 0.000 0.253 237 N C -1.877 173.594 175.510 -0.065 0.000 1.252 237 N CA -1.214 51.815 53.050 -0.034 0.000 0.917 237 N CB 0.922 39.401 38.487 -0.013 0.000 1.117 237 N HN 0.497 nan 8.380 nan 0.000 0.442 238 P HA -0.206 nan 4.420 nan 0.000 0.217 238 P C 1.190 178.436 177.300 -0.090 0.000 1.151 238 P CA 1.491 64.545 63.100 -0.077 0.000 0.849 238 P CB 0.154 31.816 31.700 -0.064 0.000 0.787 239 E N 0.091 120.237 120.200 -0.090 0.000 2.347 239 E HA -0.187 4.163 4.350 0.001 0.000 0.196 239 E C 1.358 177.821 176.600 -0.228 0.000 1.008 239 E CA 0.848 57.176 56.400 -0.120 0.000 0.852 239 E CB -0.665 28.993 29.700 -0.071 0.000 0.783 239 E HN 0.411 nan 8.360 nan 0.000 0.505 240 Q N 0.825 120.482 119.800 -0.238 0.000 2.425 240 Q HA 0.126 4.466 4.340 0.001 0.000 0.204 240 Q C 0.069 175.930 176.000 -0.231 0.000 0.933 240 Q CA 0.138 55.736 55.803 -0.341 0.000 0.939 240 Q CB 1.004 29.592 28.738 -0.250 0.000 1.044 240 Q HN 0.082 nan 8.270 nan 0.000 0.513 241 V N 2.689 122.507 119.914 -0.160 0.000 2.348 241 V HA 0.196 4.316 4.120 0.001 0.000 0.270 241 V C -0.270 175.757 176.094 -0.111 0.000 1.037 241 V CA -0.280 61.953 62.300 -0.111 0.000 0.872 241 V CB 0.952 32.727 31.823 -0.081 0.000 1.002 241 V HN 0.154 nan 8.190 nan 0.000 0.464 242 I N 4.158 124.664 120.570 -0.106 0.000 2.404 242 I HA 0.408 4.578 4.170 0.001 0.000 0.293 242 I C -0.126 175.958 176.117 -0.055 0.000 0.992 242 I CA -0.330 60.915 61.300 -0.091 0.000 1.149 242 I CB 1.601 39.534 38.000 -0.111 0.000 1.315 242 I HN 0.522 nan 8.210 nan 0.000 0.446 243 C N 7.049 126.329 119.300 -0.032 0.000 2.298 243 C HA 0.572 5.033 4.460 0.001 0.000 0.323 243 C C 0.155 175.153 174.990 0.014 0.000 1.284 243 C CA -0.605 58.413 59.018 0.001 0.000 1.577 243 C CB 0.398 28.152 27.740 0.023 0.000 2.249 243 C HN 0.406 nan 8.230 nan 0.000 0.497 244 I N 5.713 126.276 120.570 -0.013 0.000 2.466 244 I HA 0.262 4.433 4.170 0.001 0.000 0.279 244 I C 0.543 176.612 176.117 -0.080 0.000 1.033 244 I CA -0.055 61.189 61.300 -0.093 0.000 1.123 244 I CB 0.323 38.259 38.000 -0.107 0.000 1.237 244 I HN 0.792 nan 8.210 nan 0.000 0.460 245 H N 3.291 122.338 119.070 -0.038 0.000 2.490 245 H HA 0.378 4.935 4.556 0.001 0.000 0.354 245 H C -0.829 174.481 175.328 -0.030 0.000 1.365 245 H CA -0.748 55.281 56.048 -0.032 0.000 1.413 245 H CB 0.817 30.562 29.762 -0.029 0.000 1.631 245 H HN 0.279 nan 8.280 nan 0.000 0.607 246 D N 1.135 121.584 120.400 0.082 0.000 2.401 246 D HA 0.176 4.816 4.640 0.001 0.000 0.254 246 D C 0.360 176.677 176.300 0.028 0.000 1.192 246 D CA 0.049 54.061 54.000 0.021 0.000 0.885 246 D CB 0.729 41.554 40.800 0.041 0.000 1.147 246 D HN 0.479 nan 8.370 nan 0.000 0.478 247 V N -0.090 119.791 119.914 -0.055 0.000 2.919 247 V HA 0.457 4.577 4.120 0.001 0.000 0.316 247 V C 0.957 177.043 176.094 -0.012 0.000 1.077 247 V CA -0.726 61.546 62.300 -0.047 0.000 0.977 247 V CB 2.012 33.747 31.823 -0.146 0.000 1.039 247 V HN 0.336 nan 8.190 nan 0.000 0.441 248 S N 1.222 116.927 115.700 0.010 0.000 2.527 248 S HA 0.158 4.628 4.470 0.001 0.000 0.222 248 S C 0.688 175.307 174.600 0.032 0.000 0.985 248 S CA 0.700 58.914 58.200 0.023 0.000 0.921 248 S CB -0.337 62.884 63.200 0.034 0.000 0.772 248 S HN 1.289 nan 8.310 nan 0.000 0.529 249 S N -0.320 115.403 115.700 0.038 0.000 2.533 249 S HA 0.330 4.800 4.470 0.001 0.000 0.271 249 S C 0.731 175.364 174.600 0.054 0.000 1.143 249 S CA -0.253 57.986 58.200 0.065 0.000 0.891 249 S CB 1.355 64.627 63.200 0.120 0.000 1.105 249 S HN 0.169 nan 8.310 nan 0.000 0.468 250 T N -0.202 114.384 114.554 0.053 0.000 2.759 250 T HA -0.267 4.084 4.350 0.001 0.000 0.269 250 T C 1.632 176.349 174.700 0.028 0.000 1.042 250 T CA 1.792 63.905 62.100 0.022 0.000 1.140 250 T CB -1.188 67.696 68.868 0.027 0.000 0.864 250 T HN 0.956 nan 8.240 nan 0.000 0.455 251 Y N 3.117 123.405 120.300 -0.020 0.000 2.172 251 Y HA -0.284 4.266 4.550 0.001 0.000 0.280 251 Y C 2.370 178.257 175.900 -0.022 0.000 1.209 251 Y CA 1.635 59.725 58.100 -0.017 0.000 1.171 251 Y CB -0.475 37.978 38.460 -0.011 0.000 0.965 251 Y HN 0.035 nan 8.280 nan 0.000 0.520 252 R N 0.215 120.379 120.500 -0.560 0.000 2.152 252 R HA -0.101 4.239 4.340 0.001 0.000 0.232 252 R C 2.343 178.433 176.300 -0.350 0.000 1.117 252 R CA 1.268 57.008 56.100 -0.601 0.000 0.981 252 R CB -1.015 29.075 30.300 -0.350 0.000 0.870 252 R HN 0.437 nan 8.270 nan 0.000 0.451 253 V N 1.813 121.590 119.914 -0.227 0.000 2.233 253 V HA -0.194 3.926 4.120 0.001 0.000 0.247 253 V C -0.815 175.202 176.094 -0.128 0.000 1.050 253 V CA 2.026 64.227 62.300 -0.164 0.000 1.010 253 V CB -1.329 30.429 31.823 -0.108 0.000 0.637 253 V HN 0.203 nan 8.190 nan 0.000 0.444 254 P HA -0.127 nan 4.420 nan 0.000 0.216 254 P C 1.960 179.218 177.300 -0.070 0.000 1.153 254 P CA 1.428 64.498 63.100 -0.051 0.000 0.858 254 P CB -0.187 31.507 31.700 -0.010 0.000 0.789 255 V N -0.400 119.428 119.914 -0.142 0.000 2.332 255 V HA -0.244 3.876 4.120 0.001 0.000 0.248 255 V C 2.579 178.614 176.094 -0.099 0.000 1.055 255 V CA 1.719 63.939 62.300 -0.133 0.000 1.038 255 V CB -1.287 30.384 31.823 -0.254 0.000 0.651 255 V HN 0.068 nan 8.190 nan 0.000 0.450 256 L N -0.996 120.153 121.223 -0.123 0.000 2.093 256 L HA -0.150 4.191 4.340 0.001 0.000 0.208 256 L C 2.393 179.227 176.870 -0.060 0.000 1.085 256 L CA 1.294 56.081 54.840 -0.088 0.000 0.755 256 L CB -0.474 41.510 42.059 -0.125 0.000 0.904 256 L HN 0.307 nan 8.230 nan 0.000 0.435 257 L N -0.603 120.586 121.223 -0.057 0.000 2.012 257 L HA -0.225 4.116 4.340 0.001 0.000 0.210 257 L C 2.621 179.481 176.870 -0.018 0.000 1.073 257 L CA 1.402 56.222 54.840 -0.032 0.000 0.748 257 L CB -0.556 41.501 42.059 -0.004 0.000 0.891 257 L HN 0.293 nan 8.230 nan 0.000 0.431 258 E N 0.076 120.271 120.200 -0.009 0.000 2.047 258 E HA -0.226 4.125 4.350 0.001 0.000 0.191 258 E C 2.059 178.656 176.600 -0.005 0.000 0.987 258 E CA 1.049 57.452 56.400 0.005 0.000 0.799 258 E CB -0.094 29.614 29.700 0.013 0.000 0.752 258 E HN 0.524 nan 8.360 nan 0.000 0.449 259 E N 0.623 120.813 120.200 -0.016 0.000 2.219 259 E HA -0.213 4.137 4.350 0.001 0.000 0.198 259 E C 1.222 177.811 176.600 -0.018 0.000 0.998 259 E CA 0.924 57.315 56.400 -0.014 0.000 0.818 259 E CB -0.014 29.676 29.700 -0.017 0.000 0.741 259 E HN 0.303 nan 8.360 nan 0.000 0.477 260 Q N -0.278 119.506 119.800 -0.028 0.000 2.211 260 Q HA 0.150 4.490 4.340 0.001 0.000 0.231 260 Q C -0.272 175.699 176.000 -0.048 0.000 0.865 260 Q CA -0.112 55.667 55.803 -0.041 0.000 0.997 260 Q CB 0.852 29.558 28.738 -0.054 0.000 1.101 260 Q HN 0.023 nan 8.270 nan 0.000 0.468 261 S N 0.076 115.760 115.700 -0.026 0.000 3.635 261 S HA -0.218 4.252 4.470 0.001 0.000 0.328 261 S C 0.837 175.428 174.600 -0.015 0.000 1.135 261 S CA 0.510 58.703 58.200 -0.011 0.000 0.942 261 S CB -1.706 61.489 63.200 -0.009 0.000 0.930 261 S HN 0.628 nan 8.310 nan 0.000 0.512 262 I N 0.240 120.790 120.570 -0.032 0.000 2.335 262 I HA -0.194 3.976 4.170 0.001 0.000 0.251 262 I C 1.980 178.107 176.117 0.018 0.000 1.129 262 I CA 1.673 62.926 61.300 -0.078 0.000 1.402 262 I CB 0.008 37.990 38.000 -0.030 0.000 1.069 262 I HN 0.433 nan 8.210 nan 0.000 0.424 263 V N 0.718 120.694 119.914 0.103 0.000 2.323 263 V HA -0.276 3.844 4.120 0.001 0.000 0.244 263 V C 2.435 178.595 176.094 0.111 0.000 1.041 263 V CA 1.929 64.327 62.300 0.164 0.000 1.025 263 V CB -0.708 31.183 31.823 0.114 0.000 0.656 263 V HN 0.413 nan 8.190 nan 0.000 0.451 264 K N -0.700 119.737 120.400 0.062 0.000 2.113 264 K HA -0.278 4.042 4.320 0.001 0.000 0.208 264 K C 2.218 178.828 176.600 0.017 0.000 1.047 264 K CA 2.228 58.536 56.287 0.035 0.000 0.928 264 K CB -0.314 32.204 32.500 0.030 0.000 0.716 264 K HN 0.554 nan 8.250 nan 0.000 0.446 265 Y N 0.275 120.512 120.300 -0.105 0.000 2.133 265 Y HA -0.186 4.364 4.550 0.001 0.000 0.287 265 Y C 1.778 177.602 175.900 -0.128 0.000 1.134 265 Y CA 1.673 59.669 58.100 -0.174 0.000 1.133 265 Y CB -0.483 37.787 38.460 -0.316 0.000 0.987 265 Y HN -0.026 nan 8.280 nan 0.000 0.502 266 F N 1.038 120.952 119.950 -0.062 0.000 2.202 266 F HA -0.156 4.372 4.527 0.001 0.000 0.301 266 F C 2.484 178.170 175.800 -0.191 0.000 1.082 266 F CA 1.774 59.688 58.000 -0.144 0.000 1.313 266 F CB -0.770 38.223 39.000 -0.011 0.000 1.024 266 F HN 0.060 nan 8.300 nan 0.000 0.495 267 K N 0.550 120.970 120.400 0.033 0.000 2.002 267 K HA -0.208 4.113 4.320 0.001 0.000 0.209 267 K C 1.971 178.495 176.600 -0.126 0.000 1.048 267 K CA 1.883 58.158 56.287 -0.021 0.000 0.930 267 K CB -0.157 32.344 32.500 0.001 0.000 0.714 267 K HN 0.219 nan 8.250 nan 0.000 0.438 268 E N -0.307 119.773 120.200 -0.199 0.000 2.072 268 E HA -0.191 4.160 4.350 0.001 0.000 0.191 268 E C 2.095 178.434 176.600 -0.434 0.000 0.985 268 E CA 0.991 57.226 56.400 -0.274 0.000 0.801 268 E CB 0.028 29.594 29.700 -0.223 0.000 0.750 268 E HN 0.101 nan 8.360 nan 0.000 0.452 269 R N 0.486 120.700 120.500 -0.477 0.000 2.115 269 R HA 0.019 4.360 4.340 0.001 0.000 0.226 269 R C 1.431 177.563 176.300 -0.279 0.000 1.100 269 R CA 1.142 56.971 56.100 -0.452 0.000 0.980 269 R CB 0.073 29.945 30.300 -0.714 0.000 0.875 269 R HN 0.155 nan 8.270 nan 0.000 0.445 270 L N -0.996 120.108 121.223 -0.198 0.000 2.766 270 L HA 0.256 4.596 4.340 0.001 0.000 0.242 270 L C -0.506 176.366 176.870 0.004 0.000 1.136 270 L CA -0.247 54.558 54.840 -0.059 0.000 0.933 270 L CB 0.014 42.075 42.059 0.003 0.000 1.241 270 L HN 0.327 nan 8.230 nan 0.000 0.522 271 H N -0.090 118.970 119.070 -0.017 0.000 2.672 271 H HA -0.140 4.416 4.556 0.001 0.000 0.325 271 H C -0.358 174.963 175.328 -0.011 0.000 1.158 271 H CA 0.106 56.147 56.048 -0.013 0.000 1.134 271 H CB -1.719 28.039 29.762 -0.007 0.000 1.553 271 H HN 0.219 nan 8.280 nan 0.000 0.419 272 L N 1.534 122.790 121.223 0.055 0.000 2.357 272 L HA 0.481 4.822 4.340 0.001 0.000 0.273 272 L C -1.108 175.780 176.870 0.030 0.000 1.080 272 L CA -1.995 52.864 54.840 0.031 0.000 0.803 272 L CB 0.630 42.694 42.059 0.008 0.000 1.174 272 L HN 0.166 nan 8.230 nan 0.000 0.443 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.108 63.100 0.013 0.000 0.800 273 P CB 0.000 31.704 31.700 0.007 0.000 0.726