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 2a3a_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQ 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.590 177.584 0.009 0.000 1.274 39 A CA 0.000 52.043 52.037 0.010 0.000 0.836 39 A CB 0.000 19.007 19.000 0.011 0.000 0.831 40 S N 0.050 115.760 115.700 0.017 0.000 2.570 40 S HA 0.664 5.134 4.470 0.000 0.000 0.270 40 S C -0.212 174.395 174.600 0.012 0.000 1.149 40 S CA 0.299 58.505 58.200 0.011 0.000 0.837 40 S CB 1.295 64.500 63.200 0.008 0.000 1.124 40 S HN 1.771 nan 8.310 nan 0.000 0.465 41 S N 0.538 116.234 115.700 -0.007 0.000 2.632 41 S HA 0.924 5.394 4.470 0.000 0.000 0.267 41 S C 0.650 175.219 174.600 -0.051 0.000 1.276 41 S CA 0.064 58.248 58.200 -0.025 0.000 0.998 41 S CB 0.487 63.662 63.200 -0.042 0.000 0.953 41 S HN 2.265 nan 8.310 nan 0.000 0.547 42 G N -0.163 108.577 108.800 -0.100 0.000 2.345 42 G HA2 0.332 4.292 3.960 0.000 0.000 0.285 42 G HA3 0.332 4.292 3.960 0.000 0.000 0.285 42 G C -1.806 172.974 174.900 -0.199 0.000 1.297 42 G CA -1.023 43.966 45.100 -0.184 0.000 0.875 42 G HN 0.622 nan 8.290 nan 0.000 0.506 43 Y N 0.891 121.234 120.300 0.072 0.000 2.379 43 Y HA 0.600 5.150 4.550 0.000 0.000 0.337 43 Y C 1.558 177.389 175.900 -0.116 0.000 1.238 43 Y CA 0.102 58.206 58.100 0.006 0.000 1.405 43 Y CB 0.643 39.155 38.460 0.087 0.000 1.310 43 Y HN 0.343 nan 8.280 nan 0.000 0.569 44 R N 0.412 120.888 120.500 -0.040 0.000 2.668 44 R HA 0.607 4.947 4.340 0.000 0.000 0.279 44 R C -0.822 175.328 176.300 -0.249 0.000 0.976 44 R CA -0.963 55.003 56.100 -0.223 0.000 0.978 44 R CB 1.767 31.810 30.300 -0.430 0.000 1.133 44 R HN 0.548 nan 8.270 nan 0.000 0.484 45 S N 1.613 117.140 115.700 -0.289 0.000 2.774 45 S HA 0.384 4.854 4.470 0.000 0.000 0.297 45 S C -1.024 173.629 174.600 0.089 0.000 1.143 45 S CA -0.618 57.526 58.200 -0.093 0.000 1.090 45 S CB 0.779 63.831 63.200 -0.246 0.000 1.019 45 S HN 0.306 nan 8.310 nan 0.000 0.482 46 V N 4.911 124.917 119.914 0.153 0.000 2.555 46 V HA 0.801 4.921 4.120 0.000 0.000 0.302 46 V C -0.285 175.998 176.094 0.315 0.000 1.038 46 V CA -0.695 61.721 62.300 0.193 0.000 0.887 46 V CB 1.649 33.526 31.823 0.091 0.000 0.991 46 V HN 0.619 nan 8.190 nan 0.000 0.434 47 V N 4.641 124.706 119.914 0.251 0.000 2.888 47 V HA 0.560 4.680 4.120 0.000 0.000 0.309 47 V C -1.670 174.510 176.094 0.144 0.000 1.114 47 V CA -0.566 61.914 62.300 0.300 0.000 0.940 47 V CB 2.375 34.382 31.823 0.306 0.000 1.021 47 V HN 0.755 nan 8.190 nan 0.000 0.426 48 Y N 5.235 125.617 120.300 0.135 0.000 2.316 48 Y HA 0.470 5.020 4.550 0.000 0.000 0.331 48 Y C -0.253 175.538 175.900 -0.182 0.000 1.083 48 Y CA 0.191 58.264 58.100 -0.044 0.000 1.206 48 Y CB 1.366 39.710 38.460 -0.194 0.000 1.195 48 Y HN 0.627 nan 8.280 nan 0.000 0.497 49 F N 5.270 125.140 119.950 -0.134 0.000 2.427 49 F HA 0.553 5.080 4.527 0.000 0.000 0.348 49 F C -0.801 174.711 175.800 -0.480 0.000 1.125 49 F CA -1.271 56.600 58.000 -0.216 0.000 0.989 49 F CB 0.611 39.583 39.000 -0.047 0.000 1.165 49 F HN 0.219 nan 8.300 nan 0.000 0.442 50 V N 4.350 123.514 119.914 -1.250 0.000 2.439 50 V HA 0.296 4.416 4.120 0.000 0.000 0.282 50 V C 0.772 176.061 176.094 -1.341 0.000 1.039 50 V CA -0.555 60.839 62.300 -1.510 0.000 0.913 50 V CB 1.218 31.633 31.823 -2.347 0.000 0.983 50 V HN 0.862 nan 8.190 nan 0.000 0.460 51 N N 4.242 122.449 118.700 -0.822 0.000 2.453 51 N HA -0.161 4.579 4.740 0.000 0.000 0.183 51 N C 1.101 176.538 175.510 -0.122 0.000 1.041 51 N CA 1.722 54.593 53.050 -0.298 0.000 0.900 51 N CB -0.627 37.783 38.487 -0.128 0.000 0.961 51 N HN 0.994 nan 8.380 nan 0.000 0.443 52 W N -1.267 119.965 121.300 -0.113 0.000 3.180 52 W HA 0.616 5.276 4.660 0.000 0.000 0.254 52 W C 1.572 178.025 176.519 -0.110 0.000 1.318 52 W CA -0.179 57.208 57.345 0.070 0.000 1.608 52 W CB -0.340 29.210 29.460 0.151 0.000 1.124 52 W HN 0.103 nan 8.180 nan 0.000 0.694 53 A N 2.336 124.797 122.820 -0.599 0.000 2.067 53 A HA -0.093 4.227 4.320 0.000 0.000 0.219 53 A C 1.950 179.360 177.584 -0.290 0.000 1.158 53 A CA 1.393 53.099 52.037 -0.552 0.000 0.661 53 A CB -1.015 17.505 19.000 -0.799 0.000 0.801 53 A HN 0.689 nan 8.150 nan 0.000 0.452 54 I N -4.297 116.102 120.570 -0.284 0.000 3.176 54 I HA -0.051 4.119 4.170 0.000 0.000 0.275 54 I C 1.581 177.576 176.117 -0.203 0.000 1.298 54 I CA 0.586 61.768 61.300 -0.197 0.000 1.445 54 I CB -0.338 37.536 38.000 -0.209 0.000 1.075 54 I HN 0.229 nan 8.210 nan 0.000 0.482 55 Y N 2.087 122.424 120.300 0.063 0.000 3.173 55 Y HA 0.382 4.932 4.550 0.000 0.000 0.210 55 Y C 2.687 178.578 175.900 -0.014 0.000 0.894 55 Y CA 0.987 59.126 58.100 0.064 0.000 0.986 55 Y CB -1.336 37.175 38.460 0.086 0.000 1.094 55 Y HN -0.080 nan 8.280 nan 0.000 0.463 56 G N 0.028 108.909 108.800 0.135 0.000 2.469 56 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 56 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 56 G C 1.555 176.302 174.900 -0.255 0.000 1.150 56 G CA 1.073 46.181 45.100 0.013 0.000 0.763 56 G HN 0.324 nan 8.290 nan 0.000 0.561 57 R N -0.279 119.835 120.500 -0.643 0.000 2.285 57 R HA -0.012 4.328 4.340 0.000 0.000 0.213 57 R C 1.223 177.454 176.300 -0.116 0.000 1.068 57 R CA 0.496 56.223 56.100 -0.621 0.000 1.004 57 R CB -0.228 29.638 30.300 -0.723 0.000 0.873 57 R HN 0.392 nan 8.270 nan 0.000 0.467 58 N N 0.706 119.386 118.700 -0.033 0.000 2.716 58 N HA -0.263 4.477 4.740 0.000 0.000 0.250 58 N C -1.341 174.238 175.510 0.115 0.000 1.033 58 N CA 0.810 53.901 53.050 0.067 0.000 0.727 58 N CB -1.223 37.329 38.487 0.108 0.000 0.950 58 N HN 0.465 nan 8.380 nan 0.000 0.541 59 H N 0.253 119.294 119.070 -0.049 0.000 2.505 59 H HA 0.628 5.184 4.556 0.000 0.000 0.338 59 H C -0.519 174.879 175.328 0.116 0.000 1.057 59 H CA -0.653 55.391 56.048 -0.007 0.000 1.202 59 H CB 0.639 30.327 29.762 -0.123 0.000 1.466 59 H HN 0.247 nan 8.280 nan 0.000 0.499 60 N N 4.600 123.198 118.700 -0.171 0.000 2.381 60 N HA 0.159 4.899 4.740 0.000 0.000 0.294 60 N C -2.092 173.240 175.510 -0.298 0.000 1.216 60 N CA -1.849 51.177 53.050 -0.039 0.000 0.803 60 N CB 2.047 40.570 38.487 0.060 0.000 1.372 60 N HN 0.416 nan 8.380 nan 0.000 0.500 61 P HA -0.149 nan 4.420 nan 0.000 0.216 61 P C 0.804 177.853 177.300 -0.418 0.000 1.154 61 P CA 1.707 64.372 63.100 -0.725 0.000 0.865 61 P CB 0.326 31.574 31.700 -0.752 0.000 0.789 62 Q N -0.784 118.793 119.800 -0.372 0.000 2.297 62 Q HA -0.158 4.182 4.340 0.000 0.000 0.208 62 Q C 1.457 177.363 176.000 -0.157 0.000 0.981 62 Q CA 1.250 56.899 55.803 -0.257 0.000 0.876 62 Q CB -0.787 27.802 28.738 -0.249 0.000 0.921 62 Q HN 0.369 nan 8.270 nan 0.000 0.446 63 D N -0.422 119.888 120.400 -0.150 0.000 2.347 63 D HA 0.012 4.652 4.640 0.000 0.000 0.213 63 D C 0.051 176.374 176.300 0.038 0.000 0.985 63 D CA 0.179 54.163 54.000 -0.027 0.000 0.879 63 D CB 0.190 41.019 40.800 0.049 0.000 0.919 63 D HN 0.269 nan 8.370 nan 0.000 0.526 64 L N 2.756 123.968 121.223 -0.019 0.000 2.485 64 L HA 0.060 4.400 4.340 0.000 0.000 0.275 64 L C -1.622 175.258 176.870 0.017 0.000 1.207 64 L CA -0.965 53.897 54.840 0.037 0.000 0.855 64 L CB 0.131 42.178 42.059 -0.021 0.000 1.114 64 L HN -0.174 nan 8.230 nan 0.000 0.485 65 P HA 0.024 nan 4.420 nan 0.000 0.225 65 P C 0.974 178.295 177.300 0.035 0.000 1.813 65 P CA -0.221 62.892 63.100 0.023 0.000 1.013 65 P CB 0.234 31.941 31.700 0.011 0.000 1.961 66 V N -0.698 119.225 119.914 0.015 0.000 2.568 66 V HA -0.213 3.907 4.120 0.000 0.000 0.253 66 V C 2.029 178.154 176.094 0.052 0.000 1.072 66 V CA 1.702 64.013 62.300 0.018 0.000 1.084 66 V CB -1.336 30.471 31.823 -0.026 0.000 0.676 66 V HN 0.117 nan 8.190 nan 0.000 0.469 67 E N 0.710 120.941 120.200 0.051 0.000 2.358 67 E HA 0.021 4.371 4.350 0.000 0.000 0.195 67 E C 2.089 178.783 176.600 0.156 0.000 1.010 67 E CA 0.717 57.160 56.400 0.072 0.000 0.856 67 E CB -0.167 29.550 29.700 0.029 0.000 0.795 67 E HN 0.651 nan 8.360 nan 0.000 0.504 68 R N -0.588 120.021 120.500 0.181 0.000 2.466 68 R HA 0.310 4.650 4.340 0.000 0.000 0.279 68 R C -0.287 176.261 176.300 0.412 0.000 0.976 68 R CA -0.057 56.235 56.100 0.320 0.000 1.081 68 R CB 0.476 30.881 30.300 0.175 0.000 1.215 68 R HN 0.037 nan 8.270 nan 0.000 0.546 69 L N -0.997 120.390 121.223 0.273 0.000 2.354 69 L HA 0.386 4.726 4.340 0.000 0.000 0.264 69 L C 1.095 177.956 176.870 -0.015 0.000 1.008 69 L CA -0.516 54.381 54.840 0.096 0.000 0.819 69 L CB 2.311 44.425 42.059 0.093 0.000 1.339 69 L HN 0.009 nan 8.230 nan 0.000 0.420 70 T N -3.978 110.484 114.554 -0.154 0.000 2.978 70 T HA 0.242 4.592 4.350 0.000 0.000 0.248 70 T C 0.209 174.673 174.700 -0.394 0.000 1.018 70 T CA 0.158 62.109 62.100 -0.247 0.000 1.026 70 T CB 0.089 68.789 68.868 -0.280 0.000 1.032 70 T HN 0.551 nan 8.240 nan 0.000 0.485 71 H N -0.256 118.821 119.070 0.012 0.000 2.865 71 H HA 0.733 5.289 4.556 0.000 0.000 0.362 71 H C -1.506 173.866 175.328 0.074 0.000 1.114 71 H CA -0.730 55.365 56.048 0.079 0.000 1.208 71 H CB 2.253 32.111 29.762 0.159 0.000 1.727 71 H HN 0.034 nan 8.280 nan 0.000 0.534 72 V N 3.995 124.017 119.914 0.180 0.000 2.448 72 V HA 0.302 4.422 4.120 0.000 0.000 0.295 72 V C -0.471 175.687 176.094 0.107 0.000 1.025 72 V CA -0.736 61.641 62.300 0.129 0.000 0.859 72 V CB 1.591 33.471 31.823 0.095 0.000 0.988 72 V HN 0.536 nan 8.190 nan 0.000 0.431 73 L N 5.092 126.317 121.223 0.005 0.000 2.262 73 L HA 0.447 4.787 4.340 0.000 0.000 0.288 73 L C -0.848 176.060 176.870 0.064 0.000 1.035 73 L CA -0.604 54.192 54.840 -0.072 0.000 0.820 73 L CB 0.732 42.501 42.059 -0.483 0.000 1.204 73 L HN 0.608 nan 8.230 nan 0.000 0.424 74 Y N 3.616 123.909 120.300 -0.011 0.000 2.504 74 Y HA 0.489 5.039 4.550 0.000 0.000 0.351 74 Y C 0.274 176.176 175.900 0.003 0.000 0.988 74 Y CA -0.626 57.501 58.100 0.045 0.000 1.239 74 Y CB 0.791 39.312 38.460 0.101 0.000 1.128 74 Y HN 0.620 nan 8.280 nan 0.000 0.525 75 A N 6.266 128.828 122.820 -0.431 0.000 2.324 75 A HA 0.765 5.085 4.320 0.000 0.000 0.330 75 A C -1.703 175.654 177.584 -0.378 0.000 1.165 75 A CA -0.376 51.313 52.037 -0.580 0.000 0.813 75 A CB 0.417 18.590 19.000 -1.377 0.000 1.197 75 A HN 0.623 nan 8.150 nan 0.000 0.484 76 F N 0.269 120.328 119.950 0.182 0.000 2.588 76 F HA 0.651 5.178 4.527 0.000 0.000 0.310 76 F C 0.515 176.435 175.800 0.200 0.000 1.082 76 F CA -0.484 57.665 58.000 0.249 0.000 0.929 76 F CB 2.209 41.432 39.000 0.372 0.000 1.254 76 F HN 0.768 nan 8.300 nan 0.000 0.455 77 A N 2.142 125.152 122.820 0.317 0.000 2.293 77 A HA 0.625 4.945 4.320 0.000 0.000 0.302 77 A C -0.398 177.074 177.584 -0.186 0.000 1.119 77 A CA -0.385 51.657 52.037 0.008 0.000 0.823 77 A CB 0.684 19.655 19.000 -0.048 0.000 1.097 77 A HN 0.696 nan 8.150 nan 0.000 0.491 78 N N -0.549 117.721 118.700 -0.717 0.000 2.563 78 N HA 0.668 5.408 4.740 0.000 0.000 0.288 78 N C -1.392 173.646 175.510 -0.787 0.000 1.246 78 N CA -0.425 51.981 53.050 -1.073 0.000 0.946 78 N CB 1.674 39.108 38.487 -1.756 0.000 1.213 78 N HN 0.341 nan 8.380 nan 0.000 0.578 79 V N 1.671 121.250 119.914 -0.559 0.000 2.577 79 V HA 0.456 4.576 4.120 0.000 0.000 0.303 79 V C -0.132 175.922 176.094 -0.067 0.000 1.042 79 V CA -0.948 61.190 62.300 -0.271 0.000 0.872 79 V CB 1.689 33.275 31.823 -0.396 0.000 0.998 79 V HN 0.506 nan 8.190 nan 0.000 0.423 80 R N 5.725 126.262 120.500 0.062 0.000 2.288 80 R HA 0.213 4.553 4.340 0.000 0.000 0.330 80 R C -1.510 174.755 176.300 -0.059 0.000 1.069 80 R CA -1.692 54.399 56.100 -0.015 0.000 0.941 80 R CB 1.293 31.540 30.300 -0.088 0.000 0.998 80 R HN 0.499 nan 8.270 nan 0.000 0.452 81 P HA -0.162 nan 4.420 nan 0.000 0.218 81 P C 0.363 177.628 177.300 -0.058 0.000 1.148 81 P CA 1.250 64.294 63.100 -0.093 0.000 0.822 81 P CB 0.508 32.145 31.700 -0.105 0.000 0.784 82 E N -0.536 119.633 120.200 -0.052 0.000 2.170 82 E HA -0.036 4.314 4.350 0.000 0.000 0.191 82 E C 1.929 178.514 176.600 -0.025 0.000 0.981 82 E CA 1.684 58.062 56.400 -0.038 0.000 0.830 82 E CB -0.774 28.901 29.700 -0.042 0.000 0.775 82 E HN 0.446 nan 8.360 nan 0.000 0.470 83 T N -4.162 110.376 114.554 -0.027 0.000 2.985 83 T HA 0.351 4.701 4.350 0.000 0.000 0.254 83 T C 1.525 176.238 174.700 0.023 0.000 1.021 83 T CA 0.687 62.781 62.100 -0.011 0.000 0.957 83 T CB 0.727 69.575 68.868 -0.033 0.000 1.047 83 T HN 0.186 nan 8.240 nan 0.000 0.511 84 G N 1.720 110.542 108.800 0.036 0.000 2.179 84 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 84 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 84 G C -0.133 174.823 174.900 0.092 0.000 0.977 84 G CA 0.298 45.473 45.100 0.126 0.000 0.641 84 G HN 0.914 nan 8.290 nan 0.000 0.533 85 E N 0.585 120.791 120.200 0.011 0.000 2.366 85 E HA 0.371 4.721 4.350 0.000 0.000 0.266 85 E C 0.218 176.802 176.600 -0.025 0.000 1.015 85 E CA -0.387 55.997 56.400 -0.027 0.000 0.906 85 E CB 0.614 30.280 29.700 -0.057 0.000 0.979 85 E HN 0.146 nan 8.360 nan 0.000 0.443 86 V N 6.496 126.320 119.914 -0.150 0.000 2.465 86 V HA 0.276 4.396 4.120 0.000 0.000 0.279 86 V C -0.659 175.441 176.094 0.011 0.000 1.045 86 V CA -0.278 61.879 62.300 -0.239 0.000 0.938 86 V CB 0.191 31.690 31.823 -0.539 0.000 0.986 86 V HN 0.595 nan 8.190 nan 0.000 0.467 87 Y N 3.281 123.464 120.300 -0.194 0.000 2.562 87 Y HA 0.768 5.318 4.550 0.000 0.000 0.345 87 Y C -0.761 175.108 175.900 -0.053 0.000 1.045 87 Y CA -2.137 55.899 58.100 -0.107 0.000 1.028 87 Y CB 1.200 39.597 38.460 -0.104 0.000 1.297 87 Y HN 0.357 nan 8.280 nan 0.000 0.463 88 M N 2.330 121.984 119.600 0.090 0.000 2.228 88 M HA 0.190 4.670 4.480 0.000 0.000 0.351 88 M C 0.879 177.225 176.300 0.077 0.000 1.233 88 M CA 0.293 55.649 55.300 0.093 0.000 1.129 88 M CB 0.824 33.532 32.600 0.181 0.000 1.604 88 M HN 0.976 nan 8.290 nan 0.000 0.457 89 T N -2.878 111.710 114.554 0.057 0.000 3.086 89 T HA 0.129 4.479 4.350 0.000 0.000 0.250 89 T C 0.098 174.914 174.700 0.194 0.000 1.074 89 T CA -0.058 62.089 62.100 0.078 0.000 0.988 89 T CB 0.084 68.983 68.868 0.051 0.000 0.988 89 T HN 0.589 nan 8.240 nan 0.000 0.530 90 D N 1.226 121.769 120.400 0.238 0.000 2.445 90 D HA 0.188 4.828 4.640 0.000 0.000 0.236 90 D C 1.112 177.584 176.300 0.287 0.000 1.315 90 D CA 0.068 54.242 54.000 0.290 0.000 0.924 90 D CB 1.205 42.226 40.800 0.367 0.000 1.447 90 D HN 0.159 nan 8.370 nan 0.000 0.532 91 S N 1.873 117.727 115.700 0.255 0.000 2.382 91 S HA -0.157 4.313 4.470 0.000 0.000 0.228 91 S C 1.900 176.639 174.600 0.232 0.000 1.027 91 S CA 0.455 58.785 58.200 0.217 0.000 0.991 91 S CB -0.454 62.863 63.200 0.195 0.000 0.823 91 S HN 0.614 nan 8.310 nan 0.000 0.469 92 W N 2.625 124.024 121.300 0.165 0.000 2.354 92 W HA 0.044 4.704 4.660 0.000 0.000 0.315 92 W C 2.731 179.344 176.519 0.157 0.000 1.206 92 W CA 1.656 59.100 57.345 0.164 0.000 1.290 92 W CB -0.839 28.734 29.460 0.188 0.000 1.152 92 W HN 0.361 nan 8.180 nan 0.000 0.489 93 A N 0.073 123.075 122.820 0.304 0.000 1.902 93 A HA -0.218 4.102 4.320 0.000 0.000 0.217 93 A C 1.739 179.350 177.584 0.045 0.000 1.181 93 A CA 2.169 54.262 52.037 0.095 0.000 0.623 93 A CB -1.017 18.143 19.000 0.266 0.000 0.818 93 A HN 0.339 nan 8.150 nan 0.000 0.443 94 D N -0.318 120.170 120.400 0.148 0.000 2.103 94 D HA -0.073 4.567 4.640 0.000 0.000 0.199 94 D C 1.714 177.978 176.300 -0.061 0.000 0.978 94 D CA 1.945 56.028 54.000 0.139 0.000 0.829 94 D CB -0.163 40.765 40.800 0.214 0.000 0.981 94 D HN 0.736 nan 8.370 nan 0.000 0.464 95 I N -3.529 116.988 120.570 -0.089 0.000 4.670 95 I HA 0.291 4.461 4.170 0.000 0.000 0.339 95 I C 1.033 177.067 176.117 -0.140 0.000 1.310 95 I CA -0.143 61.044 61.300 -0.188 0.000 1.288 95 I CB 0.515 38.379 38.000 -0.227 0.000 1.427 95 I HN -0.282 nan 8.210 nan 0.000 0.494 96 E N 1.925 122.031 120.200 -0.158 0.000 2.290 96 E HA 0.144 4.494 4.350 0.000 0.000 0.197 96 E C 0.585 176.994 176.600 -0.319 0.000 0.948 96 E CA -0.230 56.104 56.400 -0.110 0.000 0.895 96 E CB 0.485 30.213 29.700 0.048 0.000 0.865 96 E HN 0.280 nan 8.360 nan 0.000 0.486 97 K N 1.674 121.543 120.400 -0.885 0.000 2.484 97 K HA -0.037 4.283 4.320 0.000 0.000 0.280 97 K C -1.024 175.266 176.600 -0.517 0.000 1.013 97 K CA 0.207 55.856 56.287 -1.063 0.000 1.029 97 K CB 0.300 31.858 32.500 -1.571 0.000 0.902 97 K HN -0.037 nan 8.250 nan 0.000 0.481 98 H N 2.952 121.688 119.070 -0.556 0.000 2.552 98 H HA 0.225 4.781 4.556 0.000 0.000 0.311 98 H C -0.943 174.138 175.328 -0.412 0.000 1.071 98 H CA -0.137 55.551 56.048 -0.599 0.000 1.307 98 H CB 0.374 29.511 29.762 -1.043 0.000 1.416 98 H HN 0.435 nan 8.280 nan 0.000 0.464 99 Y N 2.816 122.993 120.300 -0.205 0.000 2.565 99 Y HA 0.342 4.892 4.550 0.000 0.000 0.325 99 Y C -1.818 174.023 175.900 -0.098 0.000 1.221 99 Y CA -2.596 55.440 58.100 -0.107 0.000 1.316 99 Y CB 0.272 38.656 38.460 -0.127 0.000 1.404 99 Y HN 0.553 nan 8.280 nan 0.000 0.527 100 P HA 0.143 nan 4.420 nan 0.000 0.268 100 P C 0.334 177.646 177.300 0.020 0.000 1.204 100 P CA 1.638 64.780 63.100 0.071 0.000 0.768 100 P CB 0.489 32.233 31.700 0.072 0.000 0.842 101 G N 1.871 110.667 108.800 -0.007 0.000 2.194 101 G HA2 -0.165 3.795 3.960 0.000 0.000 0.236 101 G HA3 -0.165 3.795 3.960 0.000 0.000 0.236 101 G C -0.286 174.572 174.900 -0.070 0.000 0.987 101 G CA -0.412 44.672 45.100 -0.027 0.000 0.635 101 G HN 0.510 nan 8.290 nan 0.000 0.520 102 D N 1.256 121.557 120.400 -0.164 0.000 2.317 102 D HA 0.524 5.164 4.640 0.000 0.000 0.234 102 D C 0.316 176.321 176.300 -0.491 0.000 1.112 102 D CA 0.281 54.040 54.000 -0.401 0.000 0.840 102 D CB 1.559 41.887 40.800 -0.786 0.000 1.078 102 D HN 0.178 nan 8.370 nan 0.000 0.486 103 S N 2.028 117.537 115.700 -0.319 0.000 2.549 103 S HA 0.065 4.535 4.470 0.000 0.000 0.279 103 S C 0.571 175.029 174.600 -0.236 0.000 1.321 103 S CA -0.347 57.754 58.200 -0.166 0.000 1.054 103 S CB 0.506 63.714 63.200 0.013 0.000 0.899 103 S HN 0.511 nan 8.310 nan 0.000 0.497 104 W N 2.079 123.401 121.300 0.038 0.000 2.942 104 W HA 0.138 4.798 4.660 0.000 0.000 0.263 104 W C 2.291 178.828 176.519 0.029 0.000 1.296 104 W CA 0.280 57.621 57.345 -0.007 0.000 1.504 104 W CB 0.066 29.476 29.460 -0.083 0.000 1.096 104 W HN 0.854 nan 8.180 nan 0.000 0.639 105 S N -1.773 114.067 115.700 0.232 0.000 2.523 105 S HA 0.077 4.547 4.470 0.000 0.000 0.217 105 S C 0.097 174.774 174.600 0.128 0.000 0.996 105 S CA -0.304 57.993 58.200 0.163 0.000 0.921 105 S CB -0.156 63.121 63.200 0.128 0.000 0.829 105 S HN -0.186 nan 8.310 nan 0.000 0.495 106 D N 3.855 124.334 120.400 0.130 0.000 2.472 106 D HA 0.252 4.892 4.640 0.000 0.000 0.237 106 D C 0.765 177.132 176.300 0.112 0.000 1.141 106 D CA 0.726 54.793 54.000 0.112 0.000 0.875 106 D CB 1.168 42.041 40.800 0.123 0.000 1.192 106 D HN 0.515 nan 8.370 nan 0.000 0.450 107 T N -1.005 113.596 114.554 0.079 0.000 2.847 107 T HA 0.676 5.026 4.350 0.000 0.000 0.279 107 T C 0.646 175.381 174.700 0.058 0.000 0.984 107 T CA -0.072 62.069 62.100 0.069 0.000 0.988 107 T CB 1.417 70.315 68.868 0.049 0.000 1.040 107 T HN 0.656 nan 8.240 nan 0.000 0.528 108 G N 0.816 109.646 108.800 0.050 0.000 2.592 108 G HA2 -0.034 3.926 3.960 0.000 0.000 0.684 108 G HA3 -0.034 3.926 3.960 0.000 0.000 0.684 108 G C -0.816 174.112 174.900 0.046 0.000 1.291 108 G CA -0.522 44.597 45.100 0.033 0.000 0.891 108 G HN 1.059 nan 8.290 nan 0.000 0.544 109 N N 1.232 119.950 118.700 0.029 0.000 2.645 109 N HA 0.363 5.103 4.740 0.000 0.000 0.233 109 N C -0.372 175.197 175.510 0.100 0.000 1.058 109 N CA -0.485 52.601 53.050 0.060 0.000 0.942 109 N CB -0.031 38.454 38.487 -0.002 0.000 1.210 109 N HN 0.546 nan 8.380 nan 0.000 0.512 110 N N 1.265 119.982 118.700 0.029 0.000 2.417 110 N HA 0.272 5.012 4.740 0.000 0.000 0.300 110 N C -1.150 174.049 175.510 -0.519 0.000 1.102 110 N CA -0.504 52.406 53.050 -0.235 0.000 0.886 110 N CB 2.362 40.609 38.487 -0.400 0.000 1.203 110 N HN 0.171 nan 8.380 nan 0.000 0.496 111 V N 2.571 121.972 119.914 -0.855 0.000 2.427 111 V HA 0.447 4.567 4.120 0.000 0.000 0.286 111 V C -1.043 174.422 176.094 -1.048 0.000 1.034 111 V CA 0.020 61.681 62.300 -1.065 0.000 0.893 111 V CB 0.263 31.233 31.823 -1.422 0.000 0.982 111 V HN 0.581 nan 8.190 nan 0.000 0.452 112 Y N 4.339 124.367 120.300 -0.453 0.000 3.214 112 Y HA 0.794 5.344 4.550 0.000 0.000 0.291 112 Y C 1.427 177.115 175.900 -0.352 0.000 1.653 112 Y CA 0.329 58.170 58.100 -0.432 0.000 0.828 112 Y CB -0.374 37.724 38.460 -0.603 0.000 1.209 112 Y HN 0.927 nan 8.280 nan 0.000 0.715 113 G N 0.304 109.037 108.800 -0.112 0.000 2.591 113 G HA2 -0.305 3.655 3.960 0.000 0.000 0.278 113 G HA3 -0.305 3.655 3.960 0.000 0.000 0.278 113 G C 0.997 175.884 174.900 -0.022 0.000 1.293 113 G CA 0.089 45.106 45.100 -0.139 0.000 0.930 113 G HN 0.790 nan 8.290 nan 0.000 0.562 114 C N -0.093 119.178 119.300 -0.049 0.000 2.425 114 C HA -0.028 4.432 4.460 0.000 0.000 0.277 114 C C 3.034 177.809 174.990 -0.358 0.000 1.280 114 C CA 1.121 60.051 59.018 -0.146 0.000 1.744 114 C CB -1.413 26.341 27.740 0.024 0.000 1.989 114 C HN 0.521 nan 8.230 nan 0.000 0.491 115 I N 1.650 121.980 120.570 -0.400 0.000 2.151 115 I HA -0.225 3.945 4.170 0.000 0.000 0.243 115 I C 2.526 178.384 176.117 -0.431 0.000 1.080 115 I CA 1.762 62.755 61.300 -0.511 0.000 1.339 115 I CB -1.401 36.281 38.000 -0.530 0.000 1.039 115 I HN 0.467 nan 8.210 nan 0.000 0.409 116 K N 0.480 120.653 120.400 -0.377 0.000 2.057 116 K HA -0.206 4.114 4.320 0.000 0.000 0.207 116 K C 2.119 178.567 176.600 -0.253 0.000 1.049 116 K CA 1.253 57.351 56.287 -0.314 0.000 0.931 116 K CB 0.071 32.395 32.500 -0.294 0.000 0.714 116 K HN 0.253 nan 8.250 nan 0.000 0.440 117 Q N 0.673 120.280 119.800 -0.321 0.000 2.124 117 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 117 Q C 2.256 178.058 176.000 -0.330 0.000 0.977 117 Q CA 1.225 56.804 55.803 -0.374 0.000 0.850 117 Q CB -0.233 28.167 28.738 -0.562 0.000 0.901 117 Q HN 0.398 nan 8.270 nan 0.000 0.429 118 L N -0.759 120.254 121.223 -0.350 0.000 2.056 118 L HA -0.190 4.150 4.340 0.000 0.000 0.207 118 L C 2.401 179.141 176.870 -0.216 0.000 1.078 118 L CA 1.235 55.889 54.840 -0.309 0.000 0.749 118 L CB -0.585 41.258 42.059 -0.359 0.000 0.901 118 L HN 0.148 nan 8.230 nan 0.000 0.433 119 Y N 0.668 120.775 120.300 -0.321 0.000 2.181 119 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 119 Y C 2.340 178.126 175.900 -0.190 0.000 1.146 119 Y CA 1.516 59.460 58.100 -0.260 0.000 1.164 119 Y CB -0.180 38.100 38.460 -0.301 0.000 0.982 119 Y HN -0.005 nan 8.280 nan 0.000 0.515 120 L N -0.463 120.686 121.223 -0.124 0.000 2.079 120 L HA -0.269 4.071 4.340 0.000 0.000 0.210 120 L C 2.372 179.113 176.870 -0.216 0.000 1.081 120 L CA 1.293 56.032 54.840 -0.170 0.000 0.752 120 L CB -0.628 41.353 42.059 -0.131 0.000 0.896 120 L HN 0.305 nan 8.230 nan 0.000 0.433 121 L N -0.549 120.547 121.223 -0.213 0.000 2.201 121 L HA -0.187 4.153 4.340 0.000 0.000 0.212 121 L C 2.447 179.209 176.870 -0.179 0.000 1.105 121 L CA 1.086 55.816 54.840 -0.183 0.000 0.775 121 L CB -0.415 41.534 42.059 -0.183 0.000 0.913 121 L HN 0.215 nan 8.230 nan 0.000 0.440 122 K N 0.059 120.319 120.400 -0.234 0.000 2.283 122 K HA -0.122 4.198 4.320 0.000 0.000 0.202 122 K C 1.970 178.431 176.600 -0.233 0.000 1.048 122 K CA 0.863 57.018 56.287 -0.221 0.000 0.948 122 K CB 0.068 32.410 32.500 -0.263 0.000 0.742 122 K HN 0.281 nan 8.250 nan 0.000 0.458 123 K N 0.267 120.498 120.400 -0.282 0.000 2.228 123 K HA -0.037 4.283 4.320 0.000 0.000 0.202 123 K C 1.955 178.476 176.600 -0.132 0.000 1.051 123 K CA 0.650 56.808 56.287 -0.214 0.000 0.960 123 K CB 0.239 32.610 32.500 -0.215 0.000 0.743 123 K HN 0.091 nan 8.250 nan 0.000 0.458 124 Q N 0.419 120.144 119.800 -0.124 0.000 2.187 124 Q HA -0.042 4.298 4.340 0.000 0.000 0.199 124 Q C 0.404 176.365 176.000 -0.065 0.000 0.957 124 Q CA 0.873 56.625 55.803 -0.086 0.000 0.857 124 Q CB -0.083 28.604 28.738 -0.085 0.000 0.929 124 Q HN 0.109 nan 8.270 nan 0.000 0.453 125 N N 0.395 119.055 118.700 -0.068 0.000 2.609 125 N HA 0.109 4.849 4.740 0.000 0.000 0.268 125 N C 0.085 175.568 175.510 -0.044 0.000 1.106 125 N CA -0.168 52.859 53.050 -0.039 0.000 0.823 125 N CB 0.696 39.172 38.487 -0.019 0.000 1.263 125 N HN -0.236 nan 8.380 nan 0.000 0.533 126 R N 1.632 122.110 120.500 -0.037 0.000 2.241 126 R HA -0.032 4.308 4.340 0.000 0.000 0.224 126 R C 0.650 176.938 176.300 -0.020 0.000 1.101 126 R CA 0.602 56.681 56.100 -0.034 0.000 0.995 126 R CB -0.614 29.671 30.300 -0.026 0.000 0.870 126 R HN 0.553 nan 8.270 nan 0.000 0.463 127 N N 0.230 118.925 118.700 -0.008 0.000 2.336 127 N HA -0.028 4.712 4.740 0.000 0.000 0.189 127 N C -0.542 174.940 175.510 -0.047 0.000 1.113 127 N CA -0.048 52.999 53.050 -0.005 0.000 0.858 127 N CB 0.200 38.713 38.487 0.044 0.000 0.970 127 N HN -0.029 nan 8.380 nan 0.000 0.471 128 L N 1.216 122.411 121.223 -0.046 0.000 2.283 128 L HA 0.396 4.736 4.340 0.000 0.000 0.287 128 L C -0.787 176.045 176.870 -0.063 0.000 1.073 128 L CA -0.307 54.492 54.840 -0.068 0.000 0.822 128 L CB 0.351 42.383 42.059 -0.045 0.000 1.186 128 L HN -0.158 nan 8.230 nan 0.000 0.436 129 K N 3.470 123.803 120.400 -0.112 0.000 2.156 129 K HA 0.635 4.955 4.320 0.000 0.000 0.271 129 K C -1.123 175.534 176.600 0.094 0.000 0.995 129 K CA -0.377 55.915 56.287 0.008 0.000 0.890 129 K CB 1.945 34.455 32.500 0.018 0.000 1.073 129 K HN 0.388 nan 8.250 nan 0.000 0.454 130 V N 4.702 124.713 119.914 0.161 0.000 2.378 130 V HA 0.389 4.509 4.120 0.000 0.000 0.288 130 V C -0.870 175.394 176.094 0.285 0.000 1.016 130 V CA -0.926 61.496 62.300 0.203 0.000 0.840 130 V CB 0.954 32.882 31.823 0.176 0.000 0.994 130 V HN 0.468 nan 8.190 nan 0.000 0.431 131 L N 4.960 126.282 121.223 0.165 0.000 2.331 131 L HA 0.589 4.929 4.340 0.000 0.000 0.275 131 L C -0.376 176.326 176.870 -0.280 0.000 1.022 131 L CA -0.542 54.297 54.840 -0.001 0.000 0.812 131 L CB 1.615 43.691 42.059 0.029 0.000 1.257 131 L HN 0.553 nan 8.230 nan 0.000 0.435 132 L N 1.459 122.278 121.223 -0.673 0.000 2.281 132 L HA 0.481 4.821 4.340 0.000 0.000 0.285 132 L C 0.166 176.933 176.870 -0.171 0.000 1.074 132 L CA 0.522 54.922 54.840 -0.733 0.000 0.817 132 L CB 1.125 42.565 42.059 -1.031 0.000 1.168 132 L HN 0.600 nan 8.230 nan 0.000 0.434 133 S N 5.965 121.692 115.700 0.046 0.000 2.438 133 S HA 0.617 5.087 4.470 0.000 0.000 0.293 133 S C -0.318 174.537 174.600 0.426 0.000 1.141 133 S CA -0.616 57.757 58.200 0.289 0.000 1.080 133 S CB 0.024 63.488 63.200 0.440 0.000 0.978 133 S HN 0.549 nan 8.310 nan 0.000 0.479 134 I N 5.130 125.933 120.570 0.388 0.000 2.354 134 I HA 0.621 4.791 4.170 0.000 0.000 0.292 134 I C 1.002 177.378 176.117 0.433 0.000 0.989 134 I CA -0.090 61.412 61.300 0.337 0.000 1.188 134 I CB 1.169 39.328 38.000 0.264 0.000 1.342 134 I HN 0.955 nan 8.210 nan 0.000 0.457 135 G N 4.270 113.191 108.800 0.202 0.000 2.785 135 G HA2 0.298 4.258 3.960 0.000 0.000 0.218 135 G HA3 0.298 4.258 3.960 0.000 0.000 0.218 135 G C 0.093 174.614 174.900 -0.631 0.000 1.251 135 G CA 0.041 45.186 45.100 0.075 0.000 1.129 135 G HN 1.575 nan 8.290 nan 0.000 0.573 136 G N -1.755 106.612 108.800 -0.721 0.000 2.730 136 G HA2 0.076 4.036 3.960 0.000 0.000 0.686 136 G HA3 0.076 4.036 3.960 0.000 0.000 0.686 136 G C 0.783 175.392 174.900 -0.485 0.000 1.343 136 G CA 0.563 44.968 45.100 -1.159 0.000 0.826 136 G HN 2.059 nan 8.290 nan 0.000 0.582 137 W N 0.395 121.438 121.300 -0.429 0.000 2.315 137 W HA -0.218 4.442 4.660 0.000 0.000 0.323 137 W C 2.218 178.564 176.519 -0.288 0.000 1.233 137 W CA 3.024 60.183 57.345 -0.311 0.000 1.267 137 W CB -0.882 28.425 29.460 -0.255 0.000 1.160 137 W HN 0.705 nan 8.180 nan 0.000 0.474 138 T N 0.712 114.963 114.554 -0.505 0.000 2.699 138 T HA -0.272 4.078 4.350 0.000 0.000 0.268 138 T C 1.272 175.672 174.700 -0.499 0.000 1.036 138 T CA 2.094 63.843 62.100 -0.585 0.000 1.147 138 T CB -0.724 67.804 68.868 -0.568 0.000 0.862 138 T HN 0.144 nan 8.240 nan 0.000 0.446 139 Y N 0.908 120.961 120.300 -0.412 0.000 2.482 139 Y HA 0.339 4.889 4.550 0.000 0.000 0.270 139 Y C 2.603 178.209 175.900 -0.490 0.000 1.152 139 Y CA -1.046 56.800 58.100 -0.423 0.000 1.292 139 Y CB -0.790 37.419 38.460 -0.419 0.000 1.070 139 Y HN 0.106 nan 8.280 nan 0.000 0.528 140 S N 0.815 116.322 115.700 -0.321 0.000 2.419 140 S HA -0.119 4.351 4.470 0.000 0.000 0.235 140 S C -0.611 173.814 174.600 -0.291 0.000 1.019 140 S CA 1.158 59.238 58.200 -0.201 0.000 0.982 140 S CB -0.948 62.151 63.200 -0.169 0.000 0.789 140 S HN 0.360 nan 8.310 nan 0.000 0.490 141 P HA 0.007 nan 4.420 nan 0.000 0.225 141 P C 0.797 177.937 177.300 -0.267 0.000 1.148 141 P CA 0.786 63.730 63.100 -0.259 0.000 0.779 141 P CB -0.069 31.488 31.700 -0.237 0.000 0.780 142 N N -1.832 116.653 118.700 -0.358 0.000 2.463 142 N HA 0.022 4.762 4.740 0.000 0.000 0.181 142 N C 1.223 176.444 175.510 -0.481 0.000 1.078 142 N CA 0.593 53.417 53.050 -0.377 0.000 0.902 142 N CB -0.481 37.774 38.487 -0.387 0.000 0.970 142 N HN 0.184 nan 8.380 nan 0.000 0.451 143 F N 1.874 121.436 119.950 -0.647 0.000 2.084 143 F HA -0.027 4.500 4.527 0.000 0.000 0.296 143 F C 2.479 177.717 175.800 -0.936 0.000 1.111 143 F CA 0.898 58.261 58.000 -1.062 0.000 1.224 143 F CB -0.850 36.774 39.000 -2.293 0.000 0.991 143 F HN -0.013 nan 8.300 nan 0.000 0.471 144 A N 0.830 123.344 122.820 -0.511 0.000 1.884 144 A HA -0.208 4.112 4.320 0.000 0.000 0.219 144 A C -0.008 177.540 177.584 -0.059 0.000 1.197 144 A CA 2.289 54.271 52.037 -0.091 0.000 0.637 144 A CB -2.250 16.802 19.000 0.088 0.000 0.827 144 A HN 0.277 nan 8.150 nan 0.000 0.450 145 P HA -0.089 nan 4.420 nan 0.000 0.215 145 P C 1.660 178.930 177.300 -0.049 0.000 1.157 145 P CA 1.917 64.986 63.100 -0.052 0.000 0.859 145 P CB -0.273 31.390 31.700 -0.062 0.000 0.786 146 A N 0.716 123.485 122.820 -0.086 0.000 1.940 146 A HA -0.079 4.241 4.320 0.000 0.000 0.219 146 A C 2.375 179.955 177.584 -0.007 0.000 1.176 146 A CA 2.275 54.292 52.037 -0.032 0.000 0.631 146 A CB -1.496 17.495 19.000 -0.016 0.000 0.814 146 A HN 0.263 nan 8.150 nan 0.000 0.446 147 A N -0.095 122.700 122.820 -0.043 0.000 2.218 147 A HA 0.215 4.535 4.320 0.000 0.000 0.209 147 A C 2.121 179.739 177.584 0.056 0.000 1.168 147 A CA 1.206 53.245 52.037 0.003 0.000 0.804 147 A CB -0.629 18.394 19.000 0.039 0.000 0.834 147 A HN 0.873 nan 8.150 nan 0.000 0.482 148 S N -0.143 115.585 115.700 0.047 0.000 2.474 148 S HA -0.007 4.463 4.470 0.000 0.000 0.235 148 S C 0.973 175.602 174.600 0.048 0.000 0.997 148 S CA 0.970 59.205 58.200 0.058 0.000 0.949 148 S CB -0.814 62.414 63.200 0.046 0.000 0.766 148 S HN 0.762 nan 8.310 nan 0.000 0.517 149 T N -2.036 112.542 114.554 0.040 0.000 2.916 149 T HA 0.497 4.847 4.350 0.000 0.000 0.292 149 T C 0.194 174.919 174.700 0.041 0.000 1.055 149 T CA -0.406 61.717 62.100 0.038 0.000 1.009 149 T CB 1.782 70.668 68.868 0.030 0.000 1.118 149 T HN -0.042 nan 8.240 nan 0.000 0.497 150 D N 1.411 121.835 120.400 0.040 0.000 2.104 150 D HA -0.085 4.555 4.640 0.000 0.000 0.194 150 D C 2.264 178.592 176.300 0.046 0.000 0.994 150 D CA 1.963 55.988 54.000 0.042 0.000 0.830 150 D CB -0.376 40.447 40.800 0.038 0.000 0.959 150 D HN 0.742 nan 8.370 nan 0.000 0.452 151 A N -0.114 122.730 122.820 0.041 0.000 1.933 151 A HA 0.026 4.346 4.320 0.000 0.000 0.218 151 A C 2.340 179.957 177.584 0.055 0.000 1.175 151 A CA 1.956 54.018 52.037 0.042 0.000 0.628 151 A CB -1.253 17.765 19.000 0.031 0.000 0.814 151 A HN 0.379 nan 8.150 nan 0.000 0.444 152 G N -0.589 108.243 108.800 0.054 0.000 2.404 152 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 152 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 152 G C 1.767 176.732 174.900 0.109 0.000 1.174 152 G CA 0.795 45.937 45.100 0.071 0.000 0.780 152 G HN 0.549 nan 8.290 nan 0.000 0.537 153 R N 0.359 120.904 120.500 0.075 0.000 2.081 153 R HA -0.022 4.318 4.340 0.000 0.000 0.235 153 R C 2.632 179.005 176.300 0.121 0.000 1.131 153 R CA 1.423 57.560 56.100 0.062 0.000 0.960 153 R CB -0.236 30.084 30.300 0.033 0.000 0.856 153 R HN 0.287 nan 8.270 nan 0.000 0.436 154 K N 0.075 120.536 120.400 0.102 0.000 2.097 154 K HA -0.116 4.204 4.320 0.000 0.000 0.205 154 K C 1.818 178.493 176.600 0.125 0.000 1.050 154 K CA 1.277 57.627 56.287 0.105 0.000 0.938 154 K CB -0.135 32.409 32.500 0.074 0.000 0.718 154 K HN 0.040 nan 8.250 nan 0.000 0.442 155 N N 0.541 119.315 118.700 0.122 0.000 2.270 155 N HA -0.137 4.603 4.740 0.000 0.000 0.181 155 N C 1.446 177.046 175.510 0.151 0.000 1.016 155 N CA 0.702 53.815 53.050 0.105 0.000 0.870 155 N CB -0.093 38.437 38.487 0.072 0.000 0.979 155 N HN 0.068 nan 8.380 nan 0.000 0.431 156 F N 1.107 121.075 119.950 0.030 0.000 2.075 156 F HA -0.040 4.487 4.527 0.000 0.000 0.297 156 F C 2.151 177.979 175.800 0.046 0.000 1.113 156 F CA 1.673 59.697 58.000 0.039 0.000 1.218 156 F CB -0.807 38.228 39.000 0.058 0.000 0.984 156 F HN 0.094 nan 8.300 nan 0.000 0.472 157 A N 0.091 123.175 122.820 0.440 0.000 1.902 157 A HA -0.235 4.085 4.320 0.000 0.000 0.217 157 A C 2.325 179.990 177.584 0.134 0.000 1.181 157 A CA 1.927 54.137 52.037 0.288 0.000 0.623 157 A CB -0.887 18.241 19.000 0.213 0.000 0.818 157 A HN 0.494 nan 8.150 nan 0.000 0.443 158 K N -0.435 120.028 120.400 0.105 0.000 2.025 158 K HA -0.154 4.166 4.320 0.000 0.000 0.207 158 K C 2.183 178.790 176.600 0.011 0.000 1.049 158 K CA 2.048 58.368 56.287 0.055 0.000 0.933 158 K CB -0.345 32.187 32.500 0.053 0.000 0.714 158 K HN 0.622 nan 8.250 nan 0.000 0.438 159 T N -1.679 112.872 114.554 -0.005 0.000 2.857 159 T HA 0.041 4.391 4.350 0.000 0.000 0.266 159 T C 2.022 176.678 174.700 -0.074 0.000 1.048 159 T CA 0.849 62.924 62.100 -0.042 0.000 1.139 159 T CB -0.248 68.588 68.868 -0.052 0.000 0.874 159 T HN 0.238 nan 8.240 nan 0.000 0.455 160 A N 1.151 123.905 122.820 -0.110 0.000 1.898 160 A HA 0.121 4.441 4.320 0.000 0.000 0.216 160 A C 2.585 180.121 177.584 -0.080 0.000 1.181 160 A CA 1.413 53.375 52.037 -0.126 0.000 0.620 160 A CB -1.018 17.886 19.000 -0.159 0.000 0.819 160 A HN 0.408 nan 8.150 nan 0.000 0.442 161 V N 0.293 120.163 119.914 -0.072 0.000 2.515 161 V HA -0.204 3.916 4.120 0.000 0.000 0.250 161 V C 2.533 178.499 176.094 -0.212 0.000 1.058 161 V CA 2.304 64.512 62.300 -0.154 0.000 1.064 161 V CB -0.561 31.200 31.823 -0.102 0.000 0.675 161 V HN 0.652 nan 8.190 nan 0.000 0.461 162 K N 0.746 121.075 120.400 -0.119 0.000 2.057 162 K HA -0.095 4.225 4.320 0.000 0.000 0.206 162 K C 1.885 178.431 176.600 -0.089 0.000 1.050 162 K CA 1.613 57.837 56.287 -0.105 0.000 0.935 162 K CB -0.525 31.942 32.500 -0.055 0.000 0.715 162 K HN 0.403 nan 8.250 nan 0.000 0.439 163 L N 0.418 121.617 121.223 -0.040 0.000 2.046 163 L HA -0.154 4.186 4.340 0.000 0.000 0.208 163 L C 2.481 179.383 176.870 0.053 0.000 1.077 163 L CA 1.272 56.137 54.840 0.041 0.000 0.747 163 L CB -0.551 41.569 42.059 0.102 0.000 0.896 163 L HN 0.256 nan 8.230 nan 0.000 0.432 164 L N 0.173 121.406 121.223 0.016 0.000 2.042 164 L HA -0.279 4.061 4.340 0.000 0.000 0.210 164 L C 2.860 179.619 176.870 -0.186 0.000 1.076 164 L CA 1.761 56.596 54.840 -0.009 0.000 0.749 164 L CB -0.333 41.617 42.059 -0.183 0.000 0.893 164 L HN 0.414 nan 8.230 nan 0.000 0.432 165 Q N -1.787 117.830 119.800 -0.305 0.000 2.297 165 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 165 Q C 1.144 177.134 176.000 -0.016 0.000 0.962 165 Q CA 1.455 57.153 55.803 -0.176 0.000 0.879 165 Q CB -0.192 28.345 28.738 -0.335 0.000 0.947 165 Q HN 0.487 nan 8.270 nan 0.000 0.462 166 D N 1.107 121.443 120.400 -0.106 0.000 2.201 166 D HA 0.073 4.713 4.640 0.000 0.000 0.209 166 D C 1.804 178.035 176.300 -0.116 0.000 0.961 166 D CA 0.755 54.704 54.000 -0.086 0.000 0.861 166 D CB 0.217 40.974 40.800 -0.071 0.000 0.997 166 D HN 0.250 nan 8.370 nan 0.000 0.486 167 L N -0.481 120.565 121.223 -0.295 0.000 2.567 167 L HA 0.278 4.618 4.340 0.000 0.000 0.225 167 L C 1.061 177.332 176.870 -0.999 0.000 1.119 167 L CA 0.260 54.740 54.840 -0.599 0.000 0.871 167 L CB 0.113 41.781 42.059 -0.651 0.000 1.036 167 L HN 0.056 nan 8.230 nan 0.000 0.459 168 G N 0.267 108.386 108.800 -1.136 0.000 2.212 168 G HA2 -0.271 3.689 3.960 0.000 0.000 0.255 168 G HA3 -0.271 3.689 3.960 0.000 0.000 0.255 168 G C -0.098 174.294 174.900 -0.847 0.000 1.062 168 G CA -0.403 43.700 45.100 -1.661 0.000 0.815 168 G HN 0.087 nan 8.290 nan 0.000 0.497 169 F N -0.120 119.645 119.950 -0.307 0.000 2.370 169 F HA 0.460 4.987 4.527 0.000 0.000 0.319 169 F C 1.366 177.244 175.800 0.131 0.000 1.129 169 F CA -0.874 57.084 58.000 -0.070 0.000 1.109 169 F CB 0.719 39.670 39.000 -0.083 0.000 1.262 169 F HN 0.027 nan 8.300 nan 0.000 0.534 170 D N 0.155 120.811 120.400 0.428 0.000 2.369 170 D HA 0.314 4.954 4.640 0.000 0.000 0.211 170 D C 0.724 177.295 176.300 0.453 0.000 1.077 170 D CA 0.491 54.799 54.000 0.513 0.000 0.842 170 D CB 0.818 41.848 40.800 0.383 0.000 0.947 170 D HN 0.668 nan 8.370 nan 0.000 0.509 171 G N 0.213 109.161 108.800 0.246 0.000 2.327 171 G HA2 0.343 4.303 3.960 0.000 0.000 0.291 171 G HA3 0.343 4.303 3.960 0.000 0.000 0.291 171 G C -2.044 172.865 174.900 0.015 0.000 1.290 171 G CA -0.889 44.292 45.100 0.135 0.000 0.857 171 G HN 0.036 nan 8.290 nan 0.000 0.520 172 L N 0.134 121.354 121.223 -0.005 0.000 2.401 172 L HA 0.664 5.004 4.340 0.000 0.000 0.266 172 L C -1.380 175.484 176.870 -0.011 0.000 0.991 172 L CA -0.867 53.959 54.840 -0.023 0.000 0.818 172 L CB 2.478 44.553 42.059 0.027 0.000 1.321 172 L HN 0.670 nan 8.230 nan 0.000 0.413 173 D N 2.157 122.574 120.400 0.028 0.000 2.375 173 D HA 0.613 5.253 4.640 0.000 0.000 0.247 173 D C -1.137 175.283 176.300 0.200 0.000 1.061 173 D CA -0.209 53.830 54.000 0.064 0.000 0.834 173 D CB 1.620 42.466 40.800 0.076 0.000 1.247 173 D HN 0.340 nan 8.370 nan 0.000 0.489 174 I N 2.771 123.471 120.570 0.216 0.000 2.389 174 I HA 0.294 4.464 4.170 0.000 0.000 0.288 174 I C -0.863 175.412 176.117 0.264 0.000 0.999 174 I CA -0.840 60.647 61.300 0.312 0.000 1.129 174 I CB 1.799 40.011 38.000 0.353 0.000 1.288 174 I HN 0.247 nan 8.210 nan 0.000 0.444 175 D N 6.493 127.056 120.400 0.272 0.000 2.462 175 D HA 0.148 4.788 4.640 0.000 0.000 0.249 175 D C -1.088 175.240 176.300 0.046 0.000 1.117 175 D CA -0.139 53.980 54.000 0.198 0.000 0.900 175 D CB 0.935 41.903 40.800 0.279 0.000 1.039 175 D HN 0.334 nan 8.370 nan 0.000 0.516 176 W N 2.793 123.799 121.300 -0.489 0.000 2.291 176 W HA 0.347 5.007 4.660 0.000 0.000 0.312 176 W C -0.742 175.525 176.519 -0.421 0.000 1.061 176 W CA -1.073 55.803 57.345 -0.782 0.000 1.296 176 W CB 0.476 28.975 29.460 -1.601 0.000 1.223 176 W HN 0.194 nan 8.180 nan 0.000 0.421 177 E N 6.389 126.595 120.200 0.011 0.000 2.256 177 E HA 0.293 4.643 4.350 0.000 0.000 0.243 177 E C -1.492 175.044 176.600 -0.107 0.000 0.925 177 E CA -0.292 55.729 56.400 -0.631 0.000 0.748 177 E CB 1.015 30.241 29.700 -0.790 0.000 1.206 177 E HN 0.254 nan 8.360 nan 0.000 0.428 178 Y N 0.041 120.520 120.300 0.299 0.000 2.638 178 Y HA 0.316 4.866 4.550 0.000 0.000 0.335 178 Y C -2.541 173.273 175.900 -0.143 0.000 1.155 178 Y CA -2.924 55.213 58.100 0.061 0.000 1.046 178 Y CB 0.947 39.422 38.460 0.025 0.000 1.303 178 Y HN 0.258 nan 8.280 nan 0.000 0.460 179 P HA 0.106 nan 4.420 nan 0.000 0.263 179 P C -0.222 177.008 177.300 -0.117 0.000 1.195 179 P CA 0.413 63.163 63.100 -0.584 0.000 0.762 179 P CB 0.598 31.818 31.700 -0.800 0.000 0.799 180 E N 1.777 121.988 120.200 0.018 0.000 2.452 180 E HA 0.034 4.384 4.350 0.000 0.000 0.197 180 E C 0.298 176.907 176.600 0.016 0.000 1.022 180 E CA 0.167 56.596 56.400 0.047 0.000 0.890 180 E CB 0.028 29.790 29.700 0.104 0.000 0.918 180 E HN 0.546 nan 8.360 nan 0.000 0.496 181 N N -0.872 117.826 118.700 -0.004 0.000 2.934 181 N HA 0.014 4.754 4.740 0.000 0.000 0.253 181 N C -0.210 175.284 175.510 -0.026 0.000 1.466 181 N CA -0.626 52.425 53.050 0.001 0.000 0.858 181 N CB 0.586 39.091 38.487 0.030 0.000 1.459 181 N HN -0.249 nan 8.380 nan 0.000 0.532 182 D N -0.966 119.439 120.400 0.009 0.000 2.149 182 D HA -0.208 4.432 4.640 0.000 0.000 0.198 182 D C 1.466 177.773 176.300 0.011 0.000 0.990 182 D CA 1.638 55.656 54.000 0.030 0.000 0.839 182 D CB 0.240 41.102 40.800 0.105 0.000 0.948 182 D HN 0.589 nan 8.370 nan 0.000 0.460 183 Q N 0.212 120.033 119.800 0.035 0.000 2.084 183 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 183 Q C 2.077 178.103 176.000 0.044 0.000 0.978 183 Q CA 1.641 57.475 55.803 0.052 0.000 0.844 183 Q CB -0.185 28.590 28.738 0.062 0.000 0.898 183 Q HN 0.432 nan 8.270 nan 0.000 0.426 184 Q N -0.815 119.005 119.800 0.033 0.000 2.079 184 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 184 Q C 2.070 177.981 176.000 -0.148 0.000 0.974 184 Q CA 1.207 57.040 55.803 0.050 0.000 0.840 184 Q CB -0.256 28.536 28.738 0.090 0.000 0.898 184 Q HN 0.507 nan 8.270 nan 0.000 0.430 185 A N 1.374 124.042 122.820 -0.254 0.000 1.908 185 A HA -0.259 4.061 4.320 0.000 0.000 0.218 185 A C 1.657 179.026 177.584 -0.358 0.000 1.181 185 A CA 1.926 53.708 52.037 -0.426 0.000 0.627 185 A CB -0.734 17.835 19.000 -0.718 0.000 0.818 185 A HN 0.399 nan 8.150 nan 0.000 0.445 186 N N -0.229 118.350 118.700 -0.202 0.000 2.142 186 N HA -0.125 4.615 4.740 0.000 0.000 0.186 186 N C 1.104 176.655 175.510 0.068 0.000 1.023 186 N CA 1.287 54.352 53.050 0.025 0.000 0.852 186 N CB -0.153 38.407 38.487 0.123 0.000 0.998 186 N HN 0.395 nan 8.380 nan 0.000 0.424 187 D N 0.213 120.670 120.400 0.094 0.000 2.144 187 D HA -0.140 4.500 4.640 0.000 0.000 0.199 187 D C 1.588 178.032 176.300 0.240 0.000 0.984 187 D CA 0.566 54.662 54.000 0.160 0.000 0.834 187 D CB -0.276 40.649 40.800 0.209 0.000 0.955 187 D HN 0.161 nan 8.370 nan 0.000 0.465 188 F N 1.730 121.678 119.950 -0.005 0.000 2.102 188 F HA -0.179 4.348 4.527 0.000 0.000 0.298 188 F C 2.229 177.990 175.800 -0.066 0.000 1.105 188 F CA 0.576 58.549 58.000 -0.045 0.000 1.239 188 F CB -0.736 38.034 39.000 -0.384 0.000 0.991 188 F HN -0.205 nan 8.300 nan 0.000 0.474 189 V N 0.782 120.700 119.914 0.006 0.000 2.332 189 V HA -0.318 3.802 4.120 0.000 0.000 0.248 189 V C 2.652 178.741 176.094 -0.007 0.000 1.055 189 V CA 1.925 64.182 62.300 -0.072 0.000 1.038 189 V CB -0.786 31.039 31.823 0.002 0.000 0.651 189 V HN 0.314 nan 8.190 nan 0.000 0.450 190 L N -0.929 120.323 121.223 0.049 0.000 2.083 190 L HA -0.172 4.168 4.340 0.000 0.000 0.209 190 L C 2.424 179.317 176.870 0.038 0.000 1.083 190 L CA 1.065 55.933 54.840 0.047 0.000 0.752 190 L CB -0.595 41.502 42.059 0.062 0.000 0.899 190 L HN 0.344 nan 8.230 nan 0.000 0.433 191 L N -0.034 121.222 121.223 0.056 0.000 2.017 191 L HA -0.193 4.147 4.340 0.000 0.000 0.208 191 L C 2.347 179.212 176.870 -0.010 0.000 1.073 191 L CA 1.717 56.555 54.840 -0.003 0.000 0.745 191 L CB -0.437 41.627 42.059 0.008 0.000 0.894 191 L HN 0.074 nan 8.230 nan 0.000 0.432 192 L N -0.383 120.831 121.223 -0.015 0.000 2.012 192 L HA -0.282 4.058 4.340 0.000 0.000 0.210 192 L C 2.684 179.541 176.870 -0.021 0.000 1.073 192 L CA 1.944 56.747 54.840 -0.061 0.000 0.748 192 L CB -0.651 41.282 42.059 -0.210 0.000 0.891 192 L HN 0.329 nan 8.230 nan 0.000 0.431 193 K N 0.020 120.412 120.400 -0.014 0.000 2.063 193 K HA -0.262 4.058 4.320 0.000 0.000 0.208 193 K C 2.086 178.709 176.600 0.038 0.000 1.048 193 K CA 1.657 57.952 56.287 0.012 0.000 0.928 193 K CB 0.041 32.551 32.500 0.016 0.000 0.713 193 K HN 0.052 nan 8.250 nan 0.000 0.442 194 E N 0.097 120.323 120.200 0.044 0.000 2.077 194 E HA -0.129 4.221 4.350 0.000 0.000 0.193 194 E C 1.783 178.439 176.600 0.093 0.000 0.989 194 E CA 1.176 57.616 56.400 0.067 0.000 0.800 194 E CB -0.036 29.704 29.700 0.067 0.000 0.746 194 E HN 0.149 nan 8.360 nan 0.000 0.452 195 V N 0.427 120.401 119.914 0.101 0.000 2.307 195 V HA -0.224 3.896 4.120 0.000 0.000 0.245 195 V C 2.409 178.566 176.094 0.105 0.000 1.045 195 V CA 1.895 64.277 62.300 0.136 0.000 1.024 195 V CB -0.528 31.394 31.823 0.166 0.000 0.651 195 V HN 0.162 nan 8.190 nan 0.000 0.449 196 R N 0.802 121.348 120.500 0.077 0.000 2.091 196 R HA -0.164 4.176 4.340 0.000 0.000 0.238 196 R C 2.273 178.633 176.300 0.100 0.000 1.136 196 R CA 2.540 58.687 56.100 0.079 0.000 0.959 196 R CB -1.242 29.091 30.300 0.057 0.000 0.856 196 R HN 0.532 nan 8.270 nan 0.000 0.437 197 T N 0.111 114.719 114.554 0.090 0.000 2.737 197 T HA -0.065 4.285 4.350 0.000 0.000 0.265 197 T C 1.781 176.549 174.700 0.113 0.000 1.038 197 T CA 1.456 63.612 62.100 0.093 0.000 1.144 197 T CB -0.501 68.413 68.868 0.077 0.000 0.866 197 T HN 0.436 nan 8.240 nan 0.000 0.434 198 A N 1.179 124.069 122.820 0.117 0.000 1.902 198 A HA 0.034 4.354 4.320 0.000 0.000 0.217 198 A C 2.304 179.992 177.584 0.173 0.000 1.181 198 A CA 1.124 53.239 52.037 0.131 0.000 0.623 198 A CB -0.839 18.231 19.000 0.116 0.000 0.818 198 A HN 0.463 nan 8.150 nan 0.000 0.443 199 L N -0.460 120.865 121.223 0.170 0.000 2.017 199 L HA -0.207 4.133 4.340 0.000 0.000 0.208 199 L C 2.119 179.182 176.870 0.321 0.000 1.073 199 L CA 1.540 56.525 54.840 0.242 0.000 0.745 199 L CB -0.678 41.507 42.059 0.209 0.000 0.894 199 L HN 0.304 nan 8.230 nan 0.000 0.432 200 D N -0.509 120.024 120.400 0.221 0.000 2.117 200 D HA -0.133 4.507 4.640 0.000 0.000 0.197 200 D C 2.406 178.800 176.300 0.156 0.000 0.987 200 D CA 1.317 55.428 54.000 0.185 0.000 0.829 200 D CB -0.046 40.836 40.800 0.137 0.000 0.961 200 D HN 0.164 nan 8.370 nan 0.000 0.460 201 S N -0.072 115.718 115.700 0.150 0.000 2.355 201 S HA -0.175 4.295 4.470 0.000 0.000 0.222 201 S C 1.863 176.535 174.600 0.121 0.000 1.031 201 S CA 0.647 58.917 58.200 0.116 0.000 0.993 201 S CB -0.458 62.809 63.200 0.112 0.000 0.859 201 S HN 0.352 nan 8.310 nan 0.000 0.453 202 Y N 2.230 122.587 120.300 0.096 0.000 2.128 202 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 202 Y C 2.738 178.727 175.900 0.148 0.000 1.154 202 Y CA 1.610 59.767 58.100 0.095 0.000 1.149 202 Y CB -0.830 37.670 38.460 0.066 0.000 0.976 202 Y HN 0.251 nan 8.280 nan 0.000 0.505 203 S N -0.041 115.727 115.700 0.114 0.000 2.368 203 S HA -0.180 4.290 4.470 0.000 0.000 0.225 203 S C 2.287 176.842 174.600 -0.074 0.000 1.030 203 S CA 1.263 59.507 58.200 0.073 0.000 0.999 203 S CB -0.902 62.428 63.200 0.216 0.000 0.844 203 S HN 0.664 nan 8.310 nan 0.000 0.459 204 A N 1.084 123.888 122.820 -0.026 0.000 1.908 204 A HA 0.130 4.450 4.320 0.000 0.000 0.218 204 A C 2.386 179.924 177.584 -0.078 0.000 1.181 204 A CA 1.978 53.993 52.037 -0.036 0.000 0.627 204 A CB -1.191 17.809 19.000 -0.001 0.000 0.818 204 A HN 0.756 nan 8.150 nan 0.000 0.445 205 A N -0.790 121.960 122.820 -0.116 0.000 1.975 205 A HA 0.030 4.350 4.320 0.000 0.000 0.215 205 A C 1.447 178.913 177.584 -0.197 0.000 1.170 205 A CA 1.428 53.388 52.037 -0.128 0.000 0.656 205 A CB -0.235 18.710 19.000 -0.092 0.000 0.821 205 A HN 0.618 nan 8.150 nan 0.000 0.449 206 N N -1.895 116.583 118.700 -0.371 0.000 2.160 206 N HA 0.425 5.165 4.740 0.000 0.000 0.226 206 N C 0.109 175.447 175.510 -0.288 0.000 1.256 206 N CA 0.629 53.459 53.050 -0.367 0.000 0.890 206 N CB 1.234 39.421 38.487 -0.502 0.000 1.116 206 N HN 0.328 nan 8.380 nan 0.000 0.517 207 A N 0.126 122.816 122.820 -0.217 0.000 2.543 207 A HA 0.591 4.911 4.320 0.000 0.000 0.279 207 A C 1.153 178.671 177.584 -0.110 0.000 0.917 207 A CA 0.011 51.981 52.037 -0.110 0.000 1.036 207 A CB -0.429 18.595 19.000 0.040 0.000 1.227 207 A HN 0.135 nan 8.150 nan 0.000 0.503 208 G N -0.450 108.291 108.800 -0.099 0.000 2.361 208 G HA2 0.093 4.053 3.960 0.000 0.000 0.294 208 G HA3 0.093 4.053 3.960 0.000 0.000 0.294 208 G C 1.613 176.468 174.900 -0.074 0.000 1.004 208 G CA 1.284 46.338 45.100 -0.076 0.000 0.870 208 G HN 2.268 nan 8.290 nan 0.000 0.510 209 G N -1.752 107.001 108.800 -0.077 0.000 2.176 209 G HA2 -0.135 3.825 3.960 0.000 0.000 0.253 209 G HA3 -0.135 3.825 3.960 0.000 0.000 0.253 209 G C 0.430 175.265 174.900 -0.109 0.000 0.979 209 G CA 1.116 46.179 45.100 -0.062 0.000 0.641 209 G HN 1.883 nan 8.290 nan 0.000 0.530 210 Q N 0.398 120.072 119.800 -0.210 0.000 2.304 210 Q HA 0.217 4.557 4.340 0.000 0.000 0.315 210 Q C 0.332 176.064 176.000 -0.448 0.000 1.075 210 Q CA 0.379 55.966 55.803 -0.360 0.000 0.988 210 Q CB 0.112 28.501 28.738 -0.582 0.000 1.146 210 Q HN 0.627 nan 8.270 nan 0.000 0.383 211 H N 4.909 123.771 119.070 -0.348 0.000 2.969 211 H HA 0.245 4.801 4.556 0.000 0.000 0.269 211 H C -1.097 174.103 175.328 -0.215 0.000 1.223 211 H CA -0.420 55.501 56.048 -0.213 0.000 1.400 211 H CB -0.416 29.303 29.762 -0.071 0.000 1.500 211 H HN 0.449 nan 8.280 nan 0.000 0.486 212 F N 4.273 124.076 119.950 -0.244 0.000 2.459 212 F HA 0.159 4.686 4.527 0.000 0.000 0.346 212 F C 0.321 175.879 175.800 -0.404 0.000 1.128 212 F CA -0.384 57.510 58.000 -0.177 0.000 1.268 212 F CB 0.459 39.459 39.000 -0.001 0.000 1.161 212 F HN 0.382 nan 8.300 nan 0.000 0.583 213 L N 3.314 124.556 121.223 0.032 0.000 2.379 213 L HA 0.529 4.869 4.340 0.000 0.000 0.269 213 L C -0.821 176.017 176.870 -0.055 0.000 1.084 213 L CA -0.922 53.890 54.840 -0.046 0.000 0.802 213 L CB 1.347 43.451 42.059 0.074 0.000 1.175 213 L HN 0.415 nan 8.230 nan 0.000 0.448 214 L N 2.116 123.264 121.223 -0.125 0.000 2.439 214 L HA 0.660 5.000 4.340 0.000 0.000 0.270 214 L C -0.279 176.412 176.870 -0.299 0.000 0.972 214 L CA 0.199 54.955 54.840 -0.140 0.000 0.836 214 L CB 1.924 43.936 42.059 -0.079 0.000 1.255 214 L HN 0.781 nan 8.230 nan 0.000 0.404 215 T N 1.765 116.119 114.554 -0.334 0.000 2.838 215 T HA 0.916 5.266 4.350 0.000 0.000 0.292 215 T C -0.662 173.878 174.700 -0.268 0.000 1.113 215 T CA -0.207 61.604 62.100 -0.481 0.000 1.008 215 T CB 1.647 70.065 68.868 -0.750 0.000 1.259 215 T HN 1.090 nan 8.240 nan 0.000 0.520 216 V N -2.143 117.622 119.914 -0.247 0.000 2.971 216 V HA 0.946 5.066 4.120 0.000 0.000 0.309 216 V C -0.126 176.030 176.094 0.103 0.000 1.130 216 V CA -1.294 60.978 62.300 -0.047 0.000 0.964 216 V CB 1.113 32.851 31.823 -0.143 0.000 1.029 216 V HN 1.517 nan 8.190 nan 0.000 0.427 217 A N 2.490 125.449 122.820 0.232 0.000 2.363 217 A HA 0.818 5.138 4.320 0.000 0.000 0.270 217 A C 0.357 178.112 177.584 0.285 0.000 1.121 217 A CA -0.149 52.067 52.037 0.300 0.000 0.800 217 A CB 0.271 19.488 19.000 0.361 0.000 1.052 217 A HN 1.277 nan 8.150 nan 0.000 0.493 218 S N 3.627 119.498 115.700 0.284 0.000 2.513 218 S HA 0.693 5.163 4.470 0.000 0.000 0.299 218 S C -2.813 171.971 174.600 0.307 0.000 1.087 218 S CA -1.147 57.267 58.200 0.356 0.000 1.012 218 S CB 1.782 65.210 63.200 0.381 0.000 1.044 218 S HN 0.700 nan 8.310 nan 0.000 0.485 219 P HA 0.301 nan 4.420 nan 0.000 0.274 219 P C -0.216 177.218 177.300 0.223 0.000 1.231 219 P CA -0.380 62.885 63.100 0.276 0.000 0.790 219 P CB 1.085 32.892 31.700 0.178 0.000 0.951 220 A N 2.441 125.316 122.820 0.092 0.000 2.197 220 A HA 0.310 4.630 4.320 0.000 0.000 0.210 220 A C 1.352 178.907 177.584 -0.049 0.000 1.180 220 A CA 0.416 52.498 52.037 0.076 0.000 0.846 220 A CB -0.667 18.406 19.000 0.121 0.000 0.884 220 A HN 0.624 nan 8.150 nan 0.000 0.487 221 G N 1.051 109.763 108.800 -0.147 0.000 2.356 221 G HA2 0.392 4.352 3.960 0.000 0.000 0.273 221 G HA3 0.392 4.352 3.960 0.000 0.000 0.273 221 G C -1.374 173.510 174.900 -0.027 0.000 1.213 221 G CA -0.703 44.341 45.100 -0.092 0.000 0.955 221 G HN 0.079 nan 8.290 nan 0.000 0.454 222 P HA -0.184 nan 4.420 nan 0.000 0.217 222 P C 1.387 178.650 177.300 -0.061 0.000 1.162 222 P CA 1.264 64.346 63.100 -0.030 0.000 0.901 222 P CB 0.310 32.004 31.700 -0.009 0.000 0.793 223 D N -0.931 119.447 120.400 -0.036 0.000 2.149 223 D HA -0.154 4.486 4.640 0.000 0.000 0.198 223 D C 1.789 178.032 176.300 -0.095 0.000 0.990 223 D CA 1.115 55.082 54.000 -0.054 0.000 0.839 223 D CB -0.289 40.492 40.800 -0.032 0.000 0.948 223 D HN 0.225 nan 8.370 nan 0.000 0.460 224 K N 0.675 120.986 120.400 -0.149 0.000 2.031 224 K HA -0.000 4.320 4.320 0.000 0.000 0.205 224 K C 2.470 178.993 176.600 -0.128 0.000 1.049 224 K CA 0.249 56.413 56.287 -0.205 0.000 0.939 224 K CB -0.488 31.761 32.500 -0.418 0.000 0.717 224 K HN 0.257 nan 8.250 nan 0.000 0.438 225 I N 1.625 122.113 120.570 -0.137 0.000 2.208 225 I HA -0.303 3.867 4.170 0.000 0.000 0.245 225 I C 2.211 178.228 176.117 -0.168 0.000 1.097 225 I CA 1.453 62.634 61.300 -0.199 0.000 1.363 225 I CB -0.280 37.494 38.000 -0.377 0.000 1.051 225 I HN 0.153 nan 8.210 nan 0.000 0.413 226 K N 0.224 120.545 120.400 -0.132 0.000 2.211 226 K HA -0.128 4.192 4.320 0.000 0.000 0.204 226 K C 1.960 178.533 176.600 -0.044 0.000 1.047 226 K CA 1.037 57.271 56.287 -0.087 0.000 0.935 226 K CB -0.121 32.337 32.500 -0.069 0.000 0.728 226 K HN 0.204 nan 8.250 nan 0.000 0.452 227 V N 1.785 121.668 119.914 -0.053 0.000 2.548 227 V HA -0.107 4.013 4.120 0.000 0.000 0.249 227 V C 1.208 177.270 176.094 -0.053 0.000 1.055 227 V CA 0.865 63.138 62.300 -0.045 0.000 1.065 227 V CB -0.405 31.374 31.823 -0.074 0.000 0.681 227 V HN 0.202 nan 8.190 nan 0.000 0.462 228 L N 0.102 121.302 121.223 -0.038 0.000 2.467 228 L HA 0.170 4.510 4.340 0.000 0.000 0.270 228 L C 0.293 177.233 176.870 0.116 0.000 1.205 228 L CA 0.145 54.979 54.840 -0.009 0.000 0.828 228 L CB -0.107 42.006 42.059 0.090 0.000 1.101 228 L HN 0.288 nan 8.230 nan 0.000 0.479 229 H N 3.399 122.485 119.070 0.025 0.000 2.702 229 H HA 0.175 4.732 4.556 0.000 0.000 0.252 229 H C 0.844 176.219 175.328 0.077 0.000 1.493 229 H CA -0.582 55.480 56.048 0.023 0.000 1.273 229 H CB 0.603 30.370 29.762 0.007 0.000 1.537 229 H HN 0.579 nan 8.280 nan 0.000 0.547 230 L N 1.154 122.497 121.223 0.200 0.000 2.013 230 L HA -0.275 4.065 4.340 0.000 0.000 0.212 230 L C 2.226 179.251 176.870 0.258 0.000 1.073 230 L CA 1.630 56.609 54.840 0.232 0.000 0.753 230 L CB -0.281 41.789 42.059 0.019 0.000 0.890 230 L HN 0.508 nan 8.230 nan 0.000 0.432 231 K N -0.352 120.134 120.400 0.142 0.000 2.057 231 K HA -0.148 4.172 4.320 0.000 0.000 0.206 231 K C 1.783 178.456 176.600 0.121 0.000 1.050 231 K CA 1.394 57.753 56.287 0.121 0.000 0.935 231 K CB -0.217 32.317 32.500 0.057 0.000 0.715 231 K HN 0.282 nan 8.250 nan 0.000 0.439 232 D N 0.829 121.291 120.400 0.103 0.000 2.144 232 D HA -0.142 4.498 4.640 0.000 0.000 0.199 232 D C 1.888 178.212 176.300 0.040 0.000 0.984 232 D CA 1.298 55.340 54.000 0.071 0.000 0.834 232 D CB -0.042 40.809 40.800 0.086 0.000 0.955 232 D HN 0.193 nan 8.370 nan 0.000 0.465 233 M N 0.128 119.761 119.600 0.054 0.000 2.099 233 M HA -0.143 4.337 4.480 0.000 0.000 0.262 233 M C 1.895 178.160 176.300 -0.057 0.000 1.067 233 M CA 1.153 56.390 55.300 -0.106 0.000 1.124 233 M CB -0.139 32.360 32.600 -0.168 0.000 1.353 233 M HN -0.155 nan 8.290 nan 0.000 0.410 234 D N 0.277 120.832 120.400 0.259 0.000 2.133 234 D HA -0.259 4.381 4.640 0.000 0.000 0.195 234 D C 1.944 178.321 176.300 0.128 0.000 0.997 234 D CA 1.480 55.682 54.000 0.336 0.000 0.840 234 D CB -0.104 40.970 40.800 0.456 0.000 0.947 234 D HN 0.390 nan 8.370 nan 0.000 0.452 235 Q N -0.837 119.015 119.800 0.087 0.000 2.248 235 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 235 Q C 1.355 177.365 176.000 0.018 0.000 0.984 235 Q CA 1.209 57.043 55.803 0.050 0.000 0.875 235 Q CB 0.102 28.864 28.738 0.040 0.000 0.910 235 Q HN 0.267 nan 8.270 nan 0.000 0.433 236 Q N -0.466 119.315 119.800 -0.032 0.000 2.356 236 Q HA 0.238 4.579 4.340 0.000 0.000 0.205 236 Q C 0.015 175.960 176.000 -0.093 0.000 0.901 236 Q CA 0.267 56.036 55.803 -0.057 0.000 0.938 236 Q CB 0.655 29.331 28.738 -0.103 0.000 1.081 236 Q HN 0.349 nan 8.270 nan 0.000 0.517 237 L N 0.525 121.668 121.223 -0.134 0.000 2.344 237 L HA 0.303 4.644 4.340 0.000 0.000 0.272 237 L C 0.948 177.778 176.870 -0.066 0.000 1.035 237 L CA -0.522 54.192 54.840 -0.209 0.000 0.807 237 L CB 1.200 42.951 42.059 -0.513 0.000 1.237 237 L HN -0.132 nan 8.230 nan 0.000 0.442 238 D N 1.219 121.562 120.400 -0.095 0.000 2.216 238 D HA 0.087 4.727 4.640 0.000 0.000 0.208 238 D C -0.305 176.134 176.300 0.233 0.000 0.960 238 D CA 1.370 55.420 54.000 0.083 0.000 0.861 238 D CB 0.598 41.450 40.800 0.086 0.000 0.985 238 D HN 0.339 nan 8.370 nan 0.000 0.493 239 F N -2.303 117.636 119.950 -0.018 0.000 2.770 239 F HA 0.479 5.006 4.527 0.000 0.000 0.313 239 F C -2.198 173.611 175.800 0.016 0.000 1.154 239 F CA -1.697 56.344 58.000 0.067 0.000 0.923 239 F CB 0.386 39.403 39.000 0.028 0.000 1.301 239 F HN -0.342 nan 8.300 nan 0.000 0.449 240 W N 1.581 122.991 121.300 0.183 0.000 2.529 240 W HA 0.551 5.211 4.660 0.000 0.000 0.321 240 W C -0.720 175.857 176.519 0.096 0.000 1.047 240 W CA -0.704 56.669 57.345 0.047 0.000 1.216 240 W CB 1.444 30.846 29.460 -0.097 0.000 1.357 240 W HN 0.314 nan 8.180 nan 0.000 0.489 241 N N 3.649 122.534 118.700 0.309 0.000 2.527 241 N HA 0.177 4.917 4.740 0.000 0.000 0.236 241 N C -1.058 174.549 175.510 0.161 0.000 0.999 241 N CA -0.542 52.654 53.050 0.243 0.000 0.935 241 N CB 1.215 39.874 38.487 0.288 0.000 1.132 241 N HN 0.362 nan 8.380 nan 0.000 0.511 242 L N 2.858 124.109 121.223 0.045 0.000 2.369 242 L HA 0.243 4.583 4.340 0.000 0.000 0.279 242 L C 0.444 177.243 176.870 -0.118 0.000 1.108 242 L CA 0.217 55.033 54.840 -0.039 0.000 0.852 242 L CB 0.234 42.223 42.059 -0.118 0.000 1.169 242 L HN 0.428 nan 8.230 nan 0.000 0.452 243 M N 6.350 125.848 119.600 -0.170 0.000 3.254 243 M HA 0.188 4.668 4.480 0.000 0.000 0.257 243 M C 0.732 176.636 176.300 -0.659 0.000 1.490 243 M CA 0.031 54.949 55.300 -0.637 0.000 1.620 243 M CB 0.019 32.401 32.600 -0.364 0.000 1.157 243 M HN 0.791 nan 8.290 nan 0.000 0.541 244 A N 3.329 125.813 122.820 -0.560 0.000 3.135 244 A HA 0.386 4.706 4.320 0.000 0.000 0.253 244 A C -0.702 176.578 177.584 -0.507 0.000 1.638 244 A CA -0.213 51.672 52.037 -0.253 0.000 1.295 244 A CB -0.901 18.058 19.000 -0.068 0.000 1.106 244 A HN 0.730 nan 8.150 nan 0.000 0.648 245 Y N -4.588 115.486 120.300 -0.377 0.000 2.853 245 Y HA 0.555 5.105 4.550 0.000 0.000 0.326 245 Y C -0.239 175.521 175.900 -0.232 0.000 1.384 245 Y CA -1.946 55.877 58.100 -0.462 0.000 1.077 245 Y CB 0.093 38.460 38.460 -0.156 0.000 1.395 245 Y HN 0.163 nan 8.280 nan 0.000 0.451 246 D N -0.625 119.936 120.400 0.270 0.000 2.837 246 D HA -0.205 4.435 4.640 0.000 0.000 0.230 246 D C 0.270 176.840 176.300 0.449 0.000 1.152 246 D CA 1.060 55.278 54.000 0.363 0.000 0.736 246 D CB -1.217 39.763 40.800 0.300 0.000 1.084 246 D HN 0.628 nan 8.370 nan 0.000 0.429 247 Y N -0.876 119.585 120.300 0.269 0.000 2.571 247 Y HA 0.338 4.888 4.550 0.000 0.000 0.294 247 Y C 1.595 177.791 175.900 0.494 0.000 1.141 247 Y CA 0.560 58.822 58.100 0.269 0.000 1.308 247 Y CB 0.163 38.804 38.460 0.303 0.000 1.002 247 Y HN 0.246 nan 8.280 nan 0.000 0.551 248 A N -1.503 121.655 122.820 0.564 0.000 2.574 248 A HA 0.801 5.121 4.320 0.000 0.000 0.297 248 A C 0.078 177.610 177.584 -0.087 0.000 1.062 248 A CA 0.034 52.233 52.037 0.271 0.000 0.686 248 A CB 1.112 20.262 19.000 0.251 0.000 1.285 248 A HN 0.254 nan 8.150 nan 0.000 0.403 249 G N -0.675 107.669 108.800 -0.760 0.000 2.364 249 G HA2 0.538 4.498 3.960 0.000 0.000 0.286 249 G HA3 0.538 4.498 3.960 0.000 0.000 0.286 249 G C 0.882 175.324 174.900 -0.763 0.000 1.241 249 G CA 0.840 45.385 45.100 -0.926 0.000 0.887 249 G HN 1.830 nan 8.290 nan 0.000 0.484 250 S N -0.388 115.030 115.700 -0.469 0.000 2.440 250 S HA -0.087 4.383 4.470 0.000 0.000 0.238 250 S C 2.001 176.644 174.600 0.072 0.000 1.010 250 S CA 2.219 60.399 58.200 -0.034 0.000 0.972 250 S CB -0.649 62.583 63.200 0.052 0.000 0.774 250 S HN 1.095 nan 8.310 nan 0.000 0.501 251 F N 1.484 121.532 119.950 0.163 0.000 2.780 251 F HA 0.481 5.008 4.527 0.000 0.000 0.299 251 F C 0.576 176.494 175.800 0.197 0.000 1.146 251 F CA -0.844 57.243 58.000 0.145 0.000 1.428 251 F CB -0.874 38.175 39.000 0.081 0.000 1.115 251 F HN -0.035 nan 8.300 nan 0.000 0.583 252 S N 0.247 115.936 115.700 -0.020 0.000 2.585 252 S HA 0.217 4.687 4.470 0.000 0.000 0.277 252 S C 1.127 175.880 174.600 0.255 0.000 1.241 252 S CA -0.402 57.881 58.200 0.139 0.000 1.041 252 S CB 1.723 64.936 63.200 0.022 0.000 0.987 252 S HN 0.229 nan 8.310 nan 0.000 0.512 253 S N 1.211 117.019 115.700 0.179 0.000 2.368 253 S HA 0.078 4.548 4.470 0.000 0.000 0.224 253 S C 0.543 175.257 174.600 0.190 0.000 1.029 253 S CA 0.933 59.215 58.200 0.137 0.000 0.988 253 S CB -0.245 62.995 63.200 0.066 0.000 0.838 253 S HN 0.478 nan 8.310 nan 0.000 0.462 254 L N 0.465 121.782 121.223 0.157 0.000 2.309 254 L HA 0.451 4.791 4.340 0.000 0.000 0.261 254 L C 0.214 176.966 176.870 -0.197 0.000 1.021 254 L CA -0.962 53.939 54.840 0.100 0.000 0.823 254 L CB 1.618 43.653 42.059 -0.040 0.000 1.366 254 L HN 0.044 nan 8.230 nan 0.000 0.423 255 S N -0.400 115.009 115.700 -0.484 0.000 2.573 255 S HA 0.667 5.137 4.470 0.000 0.000 0.277 255 S C -0.039 173.935 174.600 -1.043 0.000 1.346 255 S CA 0.078 57.400 58.200 -1.465 0.000 1.034 255 S CB 1.123 63.641 63.200 -1.135 0.000 0.879 255 S HN 0.916 nan 8.310 nan 0.000 0.528 256 G N 0.613 108.696 108.800 -1.195 0.000 2.608 256 G HA2 0.460 4.420 3.960 0.000 0.000 0.291 256 G HA3 0.460 4.420 3.960 0.000 0.000 0.291 256 G C -1.626 173.031 174.900 -0.406 0.000 1.425 256 G CA -0.944 43.792 45.100 -0.606 0.000 0.787 256 G HN 0.785 nan 8.290 nan 0.000 0.484 257 H N 0.319 119.361 119.070 -0.047 0.000 2.610 257 H HA 0.170 4.726 4.556 0.000 0.000 0.336 257 H C 0.886 176.319 175.328 0.175 0.000 1.087 257 H CA 0.424 56.501 56.048 0.048 0.000 1.405 257 H CB 2.051 31.836 29.762 0.039 0.000 1.460 257 H HN 0.720 nan 8.280 nan 0.000 0.538 258 Q N 1.514 121.466 119.800 0.254 0.000 2.392 258 Q HA 0.302 4.642 4.340 0.000 0.000 0.203 258 Q C 0.570 176.465 176.000 -0.175 0.000 0.917 258 Q CA 0.617 56.531 55.803 0.185 0.000 0.939 258 Q CB 0.868 29.713 28.738 0.179 0.000 1.063 258 Q HN 0.522 nan 8.270 nan 0.000 0.516 259 A N 1.407 124.139 122.820 -0.147 0.000 2.504 259 A HA 0.131 4.451 4.320 0.000 0.000 0.263 259 A C -0.532 176.982 177.584 -0.117 0.000 0.885 259 A CA -0.669 51.120 52.037 -0.413 0.000 1.086 259 A CB -0.240 18.622 19.000 -0.229 0.000 1.203 259 A HN 0.452 nan 8.150 nan 0.000 0.496 260 N N 0.520 119.276 118.700 0.094 0.000 2.407 260 N HA 0.085 4.825 4.740 0.000 0.000 0.250 260 N C 0.862 176.390 175.510 0.029 0.000 1.236 260 N CA 0.319 53.398 53.050 0.047 0.000 0.879 260 N CB 1.349 39.880 38.487 0.074 0.000 1.088 260 N HN -0.053 nan 8.380 nan 0.000 0.450 261 V N 1.113 120.896 119.914 -0.217 0.000 2.488 261 V HA -0.066 4.054 4.120 0.000 0.000 0.246 261 V C -0.061 175.715 176.094 -0.530 0.000 1.046 261 V CA 1.287 63.268 62.300 -0.531 0.000 1.053 261 V CB -0.756 30.411 31.823 -1.093 0.000 0.679 261 V HN 0.604 nan 8.190 nan 0.000 0.458 262 Y N -0.607 119.646 120.300 -0.079 0.000 2.562 262 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 262 Y C 0.400 176.291 175.900 -0.015 0.000 1.025 262 Y CA -1.768 56.309 58.100 -0.039 0.000 1.082 262 Y CB 0.558 38.988 38.460 -0.050 0.000 1.264 262 Y HN -0.040 nan 8.280 nan 0.000 0.478 263 N N 1.471 120.281 118.700 0.183 0.000 2.492 263 N HA -0.087 4.654 4.740 0.000 0.000 0.260 263 N C -1.130 174.422 175.510 0.070 0.000 1.215 263 N CA 0.029 53.133 53.050 0.090 0.000 0.923 263 N CB 0.654 39.171 38.487 0.050 0.000 1.092 263 N HN 0.704 nan 8.380 nan 0.000 0.448 264 D N 1.941 122.369 120.400 0.046 0.000 2.441 264 D HA 0.051 4.691 4.640 0.000 0.000 0.221 264 D C 1.325 177.629 176.300 0.006 0.000 1.156 264 D CA -0.310 53.706 54.000 0.026 0.000 0.896 264 D CB 0.678 41.500 40.800 0.037 0.000 1.028 264 D HN 0.644 nan 8.370 nan 0.000 0.509 265 T N -0.299 114.252 114.554 -0.005 0.000 2.929 265 T HA -0.190 4.160 4.350 0.000 0.000 0.271 265 T C 1.703 176.393 174.700 -0.017 0.000 1.085 265 T CA 1.349 63.439 62.100 -0.015 0.000 1.125 265 T CB -0.140 68.714 68.868 -0.023 0.000 0.874 265 T HN 0.256 nan 8.240 nan 0.000 0.494 266 S N 0.699 116.391 115.700 -0.014 0.000 2.527 266 S HA 0.127 4.597 4.470 0.000 0.000 0.222 266 S C 0.913 175.501 174.600 -0.019 0.000 0.985 266 S CA 0.139 58.330 58.200 -0.016 0.000 0.921 266 S CB -0.318 62.875 63.200 -0.012 0.000 0.772 266 S HN 0.522 nan 8.310 nan 0.000 0.529 267 N N 0.918 119.608 118.700 -0.016 0.000 2.725 267 N HA 0.256 4.997 4.740 0.000 0.000 0.225 267 N C -2.392 173.105 175.510 -0.023 0.000 1.465 267 N CA -1.422 51.611 53.050 -0.028 0.000 0.830 267 N CB 1.057 39.525 38.487 -0.032 0.000 1.460 267 N HN -0.007 nan 8.380 nan 0.000 0.538 268 P HA -0.166 nan 4.420 nan 0.000 0.217 268 P C 1.471 178.744 177.300 -0.045 0.000 1.148 268 P CA 0.834 63.916 63.100 -0.029 0.000 0.828 268 P CB 0.550 32.229 31.700 -0.036 0.000 0.783 269 L N 0.351 121.539 121.223 -0.059 0.000 2.191 269 L HA -0.125 4.215 4.340 0.000 0.000 0.212 269 L C 2.681 179.492 176.870 -0.099 0.000 1.103 269 L CA 1.885 56.678 54.840 -0.078 0.000 0.769 269 L CB -1.003 41.007 42.059 -0.081 0.000 0.908 269 L HN 0.146 nan 8.230 nan 0.000 0.438 270 S N -2.009 113.634 115.700 -0.096 0.000 2.527 270 S HA -0.043 4.427 4.470 0.000 0.000 0.222 270 S C 1.121 175.718 174.600 -0.006 0.000 0.985 270 S CA 0.462 58.574 58.200 -0.147 0.000 0.921 270 S CB -0.448 62.644 63.200 -0.180 0.000 0.772 270 S HN 0.450 nan 8.310 nan 0.000 0.529 271 T N -0.350 114.231 114.554 0.045 0.000 3.390 271 T HA 0.450 4.800 4.350 0.000 0.000 0.351 271 T C -1.912 172.791 174.700 0.004 0.000 1.759 271 T CA -1.569 60.592 62.100 0.102 0.000 1.561 271 T CB 1.205 70.144 68.868 0.118 0.000 1.011 271 T HN 0.040 nan 8.240 nan 0.000 0.689 272 P HA 0.029 nan 4.420 nan 0.000 0.221 272 P C -0.274 176.687 177.300 -0.565 0.000 1.145 272 P CA 0.651 63.598 63.100 -0.255 0.000 0.795 272 P CB -0.013 31.593 31.700 -0.157 0.000 0.775 273 F N -0.307 119.571 119.950 -0.118 0.000 2.650 273 F HA 0.433 4.960 4.527 0.000 0.000 0.320 273 F C 0.073 175.680 175.800 -0.321 0.000 1.091 273 F CA -0.882 56.904 58.000 -0.355 0.000 0.962 273 F CB 1.480 39.987 39.000 -0.821 0.000 1.363 273 F HN -0.183 nan 8.300 nan 0.000 0.482 274 N N -2.629 115.989 118.700 -0.136 0.000 2.446 274 N HA 0.292 5.032 4.740 0.000 0.000 0.272 274 N C -0.750 174.770 175.510 0.016 0.000 1.127 274 N CA -0.664 52.393 53.050 0.012 0.000 0.896 274 N CB 1.596 40.117 38.487 0.057 0.000 1.658 274 N HN 0.370 nan 8.380 nan 0.000 0.483 275 T N 0.017 114.642 114.554 0.119 0.000 2.788 275 T HA -0.203 4.147 4.350 0.000 0.000 0.268 275 T C 1.439 176.198 174.700 0.098 0.000 1.044 275 T CA 1.803 63.979 62.100 0.126 0.000 1.139 275 T CB -0.302 68.619 68.868 0.087 0.000 0.867 275 T HN 0.654 nan 8.240 nan 0.000 0.454 276 Q N 1.183 121.014 119.800 0.051 0.000 2.077 276 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 276 Q C 2.305 178.382 176.000 0.129 0.000 0.989 276 Q CA 2.186 58.078 55.803 0.149 0.000 0.853 276 Q CB -1.016 27.850 28.738 0.214 0.000 0.907 276 Q HN 0.426 nan 8.270 nan 0.000 0.418 277 T N 0.304 114.914 114.554 0.092 0.000 2.699 277 T HA -0.212 4.138 4.350 0.000 0.000 0.268 277 T C 1.670 176.402 174.700 0.053 0.000 1.036 277 T CA 1.579 63.714 62.100 0.058 0.000 1.147 277 T CB -0.660 68.226 68.868 0.030 0.000 0.862 277 T HN 0.509 nan 8.240 nan 0.000 0.446 278 A N 0.969 123.836 122.820 0.079 0.000 1.898 278 A HA 0.053 4.373 4.320 0.000 0.000 0.216 278 A C 2.298 180.003 177.584 0.201 0.000 1.181 278 A CA 1.111 53.219 52.037 0.118 0.000 0.620 278 A CB -0.764 18.345 19.000 0.181 0.000 0.819 278 A HN 0.485 nan 8.150 nan 0.000 0.442 279 L N -0.459 120.871 121.223 0.178 0.000 2.141 279 L HA -0.177 4.164 4.340 0.000 0.000 0.209 279 L C 1.969 178.897 176.870 0.097 0.000 1.094 279 L CA 1.184 56.117 54.840 0.153 0.000 0.763 279 L CB -0.640 41.479 42.059 0.100 0.000 0.908 279 L HN 0.309 nan 8.230 nan 0.000 0.437 280 D N 0.282 120.724 120.400 0.070 0.000 2.097 280 D HA -0.167 4.473 4.640 0.000 0.000 0.195 280 D C 2.378 178.672 176.300 -0.010 0.000 0.989 280 D CA 1.231 55.250 54.000 0.031 0.000 0.827 280 D CB -0.180 40.639 40.800 0.032 0.000 0.966 280 D HN 0.257 nan 8.370 nan 0.000 0.456 281 L N -0.429 120.767 121.223 -0.045 0.000 2.017 281 L HA -0.199 4.141 4.340 0.000 0.000 0.208 281 L C 2.489 179.240 176.870 -0.199 0.000 1.073 281 L CA 1.048 55.800 54.840 -0.146 0.000 0.745 281 L CB -0.511 41.406 42.059 -0.237 0.000 0.894 281 L HN 0.050 nan 8.230 nan 0.000 0.432 282 Y N 0.137 120.353 120.300 -0.139 0.000 2.145 282 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 282 Y C 2.829 178.607 175.900 -0.204 0.000 1.145 282 Y CA 1.430 59.387 58.100 -0.238 0.000 1.148 282 Y CB -0.327 37.941 38.460 -0.321 0.000 0.981 282 Y HN 0.015 nan 8.280 nan 0.000 0.507 283 R N -0.466 120.044 120.500 0.017 0.000 2.066 283 R HA -0.098 4.242 4.340 0.000 0.000 0.232 283 R C 2.517 178.799 176.300 -0.031 0.000 1.131 283 R CA 1.103 57.191 56.100 -0.021 0.000 0.955 283 R CB -0.689 29.602 30.300 -0.015 0.000 0.851 283 R HN 0.297 nan 8.270 nan 0.000 0.432 284 A N 0.815 123.615 122.820 -0.033 0.000 1.972 284 A HA -0.081 4.239 4.320 0.000 0.000 0.219 284 A C 2.195 179.751 177.584 -0.046 0.000 1.169 284 A CA 1.640 53.655 52.037 -0.036 0.000 0.635 284 A CB -0.856 18.122 19.000 -0.038 0.000 0.810 284 A HN 0.474 nan 8.150 nan 0.000 0.446 285 G N -2.076 106.683 108.800 -0.068 0.000 2.848 285 G HA2 0.339 4.299 3.960 0.000 0.000 0.208 285 G HA3 0.339 4.299 3.960 0.000 0.000 0.208 285 G C 1.128 176.000 174.900 -0.046 0.000 1.152 285 G CA 0.608 45.665 45.100 -0.072 0.000 0.789 285 G HN 1.653 nan 8.290 nan 0.000 0.531 286 G N -1.563 107.214 108.800 -0.037 0.000 2.179 286 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 286 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 286 G C 0.201 175.090 174.900 -0.018 0.000 0.990 286 G CA 0.010 45.100 45.100 -0.018 0.000 0.646 286 G HN 0.668 nan 8.290 nan 0.000 0.517 287 V N 3.524 123.400 119.914 -0.062 0.000 2.488 287 V HA 0.441 4.561 4.120 0.000 0.000 0.277 287 V C -1.163 174.887 176.094 -0.074 0.000 1.046 287 V CA -1.222 61.015 62.300 -0.104 0.000 0.986 287 V CB 1.244 32.850 31.823 -0.361 0.000 0.989 287 V HN 0.258 nan 8.190 nan 0.000 0.475 288 P HA 0.179 nan 4.420 nan 0.000 0.275 288 P C 0.551 177.827 177.300 -0.040 0.000 1.227 288 P CA -0.206 62.883 63.100 -0.019 0.000 0.781 288 P CB 1.310 33.017 31.700 0.012 0.000 0.906 289 A N 4.030 126.824 122.820 -0.043 0.000 1.948 289 A HA -0.237 4.083 4.320 0.000 0.000 0.220 289 A C 1.707 179.270 177.584 -0.037 0.000 1.177 289 A CA 2.014 54.018 52.037 -0.055 0.000 0.636 289 A CB -1.582 17.385 19.000 -0.054 0.000 0.815 289 A HN 0.799 nan 8.150 nan 0.000 0.449 290 N N -1.370 117.319 118.700 -0.018 0.000 2.575 290 N HA -0.032 4.708 4.740 0.000 0.000 0.192 290 N C 0.832 176.353 175.510 0.018 0.000 1.200 290 N CA 0.555 53.598 53.050 -0.011 0.000 0.897 290 N CB -0.038 38.431 38.487 -0.029 0.000 0.990 290 N HN 0.462 nan 8.380 nan 0.000 0.449 291 K N 0.409 120.841 120.400 0.054 0.000 2.402 291 K HA 0.318 4.638 4.320 0.000 0.000 0.204 291 K C -0.222 176.494 176.600 0.194 0.000 1.056 291 K CA -0.108 56.281 56.287 0.169 0.000 1.069 291 K CB 0.927 33.584 32.500 0.261 0.000 0.888 291 K HN 0.207 nan 8.250 nan 0.000 0.546 292 I N 2.204 122.793 120.570 0.032 0.000 2.307 292 I HA 0.159 4.329 4.170 0.000 0.000 0.289 292 I C -0.344 175.760 176.117 -0.023 0.000 1.021 292 I CA -0.911 60.371 61.300 -0.030 0.000 1.224 292 I CB 1.562 39.450 38.000 -0.186 0.000 1.376 292 I HN -0.289 nan 8.210 nan 0.000 0.470 293 V N 7.135 127.058 119.914 0.014 0.000 2.432 293 V HA 0.166 4.286 4.120 0.000 0.000 0.275 293 V C 0.089 176.146 176.094 -0.062 0.000 1.043 293 V CA -0.644 61.629 62.300 -0.046 0.000 0.925 293 V CB 1.651 33.441 31.823 -0.055 0.000 0.985 293 V HN 0.433 nan 8.190 nan 0.000 0.466 294 L N 5.883 127.044 121.223 -0.103 0.000 2.407 294 L HA 0.551 4.891 4.340 0.000 0.000 0.282 294 L C 0.860 177.628 176.870 -0.169 0.000 1.110 294 L CA 0.541 55.319 54.840 -0.105 0.000 0.863 294 L CB 0.208 42.226 42.059 -0.069 0.000 1.207 294 L HN 0.720 nan 8.230 nan 0.000 0.454 295 G N 5.844 114.579 108.800 -0.109 0.000 2.432 295 G HA2 0.482 4.442 3.960 0.000 0.000 0.257 295 G HA3 0.482 4.442 3.960 0.000 0.000 0.257 295 G C -0.538 174.363 174.900 0.003 0.000 1.238 295 G CA -0.534 44.545 45.100 -0.035 0.000 0.838 295 G HN 0.617 nan 8.290 nan 0.000 0.547 296 M N 2.918 122.568 119.600 0.084 0.000 2.501 296 M HA 0.358 4.838 4.480 0.000 0.000 0.293 296 M C -2.560 173.923 176.300 0.305 0.000 1.192 296 M CA -1.830 53.547 55.300 0.129 0.000 0.886 296 M CB 3.612 36.159 32.600 -0.089 0.000 1.710 296 M HN 0.296 nan 8.290 nan 0.000 0.457 297 P HA 0.299 nan 4.420 nan 0.000 0.288 297 P C -0.884 176.376 177.300 -0.066 0.000 1.267 297 P CA -0.348 62.601 63.100 -0.250 0.000 0.815 297 P CB 1.015 32.183 31.700 -0.886 0.000 0.989 298 L N 3.785 125.076 121.223 0.114 0.000 3.034 298 L HA 0.305 4.645 4.340 0.000 0.000 0.245 298 L C -0.329 176.748 176.870 0.345 0.000 1.295 298 L CA -0.375 54.581 54.840 0.194 0.000 1.068 298 L CB -0.675 41.509 42.059 0.208 0.000 1.426 298 L HN 0.495 nan 8.230 nan 0.000 0.531 299 Y N -3.251 117.205 120.300 0.260 0.000 2.713 299 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 299 Y C -0.337 175.750 175.900 0.312 0.000 1.222 299 Y CA -1.342 56.927 58.100 0.283 0.000 1.061 299 Y CB 0.770 39.374 38.460 0.240 0.000 1.314 299 Y HN -0.117 nan 8.280 nan 0.000 0.453 300 G N 1.084 110.180 108.800 0.494 0.000 2.453 300 G HA2 0.692 4.652 3.960 0.000 0.000 0.323 300 G HA3 0.692 4.652 3.960 0.000 0.000 0.323 300 G C -1.551 173.631 174.900 0.470 0.000 1.198 300 G CA -1.478 43.896 45.100 0.457 0.000 0.959 300 G HN 0.593 nan 8.290 nan 0.000 0.482 301 R N 0.614 121.305 120.500 0.318 0.000 2.387 301 R HA 0.500 4.840 4.340 0.000 0.000 0.314 301 R C -0.206 176.044 176.300 -0.083 0.000 0.958 301 R CA -0.454 55.715 56.100 0.114 0.000 0.846 301 R CB 1.870 32.194 30.300 0.040 0.000 1.147 301 R HN 0.690 nan 8.270 nan 0.000 0.447 302 S N 2.026 117.599 115.700 -0.213 0.000 2.681 302 S HA 0.721 5.191 4.470 0.000 0.000 0.299 302 S C -0.524 173.556 174.600 -0.867 0.000 1.113 302 S CA -0.663 57.286 58.200 -0.419 0.000 1.013 302 S CB 1.146 64.192 63.200 -0.256 0.000 1.076 302 S HN 0.385 nan 8.310 nan 0.000 0.534 303 F N 0.097 119.802 119.950 -0.409 0.000 2.557 303 F HA 0.687 5.214 4.527 0.000 0.000 0.316 303 F C 0.331 176.080 175.800 -0.084 0.000 1.141 303 F CA -0.768 57.060 58.000 -0.285 0.000 0.922 303 F CB 1.893 40.627 39.000 -0.442 0.000 1.194 303 F HN 0.934 nan 8.300 nan 0.000 0.443 304 A N 2.475 125.527 122.820 0.386 0.000 2.295 304 A HA 0.566 4.886 4.320 0.000 0.000 0.318 304 A C 0.273 178.094 177.584 0.395 0.000 1.134 304 A CA -0.694 51.646 52.037 0.505 0.000 0.827 304 A CB 0.256 19.560 19.000 0.508 0.000 1.136 304 A HN 0.889 nan 8.150 nan 0.000 0.493 305 N N -0.001 118.893 118.700 0.324 0.000 2.714 305 N HA -0.140 4.600 4.740 0.000 0.000 0.253 305 N C -0.321 175.333 175.510 0.240 0.000 1.024 305 N CA 1.518 54.709 53.050 0.234 0.000 0.726 305 N CB -1.147 37.446 38.487 0.177 0.000 0.908 305 N HN 0.804 nan 8.380 nan 0.000 0.542 306 T N -0.999 113.720 114.554 0.275 0.000 2.900 306 T HA 0.275 4.625 4.350 0.000 0.000 0.295 306 T C 0.557 175.398 174.700 0.235 0.000 1.044 306 T CA -0.653 61.580 62.100 0.221 0.000 0.995 306 T CB 1.253 70.234 68.868 0.189 0.000 1.072 306 T HN -0.025 nan 8.240 nan 0.000 0.473 307 D N 2.139 122.599 120.400 0.100 0.000 2.317 307 D HA 0.258 4.898 4.640 0.000 0.000 0.211 307 D C 1.063 177.226 176.300 -0.229 0.000 0.966 307 D CA 0.944 54.967 54.000 0.039 0.000 0.876 307 D CB 0.344 41.141 40.800 -0.005 0.000 0.927 307 D HN 0.843 nan 8.370 nan 0.000 0.519 308 G N -0.124 108.518 108.800 -0.263 0.000 2.343 308 G HA2 0.144 4.104 3.960 0.000 0.000 0.289 308 G HA3 0.144 4.104 3.960 0.000 0.000 0.289 308 G C -3.042 171.596 174.900 -0.437 0.000 1.295 308 G CA -1.051 43.763 45.100 -0.476 0.000 0.869 308 G HN -0.258 nan 8.290 nan 0.000 0.522 309 P HA 0.359 nan 4.420 nan 0.000 0.264 309 P C 0.845 177.882 177.300 -0.438 0.000 1.193 309 P CA 2.065 64.769 63.100 -0.661 0.000 0.763 309 P CB 0.826 32.049 31.700 -0.795 0.000 0.810 310 G N 1.212 109.748 108.800 -0.441 0.000 2.221 310 G HA2 -0.211 3.749 3.960 0.000 0.000 0.265 310 G HA3 -0.211 3.749 3.960 0.000 0.000 0.265 310 G C -0.014 174.767 174.900 -0.199 0.000 1.041 310 G CA -0.078 44.855 45.100 -0.279 0.000 0.807 310 G HN 0.469 nan 8.290 nan 0.000 0.502 311 K N -0.717 119.560 120.400 -0.205 0.000 2.395 311 K HA 0.588 4.908 4.320 0.000 0.000 0.245 311 K C -2.738 173.849 176.600 -0.022 0.000 1.017 311 K CA -2.234 53.989 56.287 -0.107 0.000 0.852 311 K CB 1.626 34.062 32.500 -0.106 0.000 1.311 311 K HN -0.070 nan 8.250 nan 0.000 0.452 312 P HA 0.098 nan 4.420 nan 0.000 0.269 312 P C -1.124 176.263 177.300 0.145 0.000 1.209 312 P CA 0.199 63.329 63.100 0.050 0.000 0.776 312 P CB 0.197 31.898 31.700 0.000 0.000 0.876 313 Y N -0.210 120.100 120.300 0.017 0.000 2.689 313 Y HA 0.735 5.285 4.550 0.000 0.000 0.333 313 Y C -1.355 174.600 175.900 0.092 0.000 1.190 313 Y CA -1.519 56.628 58.100 0.078 0.000 1.063 313 Y CB 1.267 39.811 38.460 0.139 0.000 1.294 313 Y HN 0.201 nan 8.280 nan 0.000 0.466 314 N N 0.887 119.641 118.700 0.089 0.000 2.581 314 N HA 0.532 5.272 4.740 0.000 0.000 0.279 314 N C -0.586 175.021 175.510 0.162 0.000 1.124 314 N CA 0.631 53.663 53.050 -0.031 0.000 0.833 314 N CB 1.454 39.943 38.487 0.004 0.000 1.338 314 N HN 1.542 nan 8.380 nan 0.000 0.533 315 G N 0.557 109.466 108.800 0.183 0.000 2.730 315 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 315 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 315 G C 0.252 175.377 174.900 0.375 0.000 1.343 315 G CA -0.269 44.981 45.100 0.249 0.000 0.826 315 G HN 1.315 nan 8.290 nan 0.000 0.582 316 V N -1.267 118.799 119.914 0.253 0.000 3.477 316 V HA 0.685 4.805 4.120 0.000 0.000 0.297 316 V C 1.766 178.074 176.094 0.356 0.000 1.433 316 V CA 1.140 63.547 62.300 0.178 0.000 1.052 316 V CB -0.262 31.546 31.823 -0.026 0.000 0.895 316 V HN 2.994 nan 8.190 nan 0.000 0.438 317 G N 1.092 110.105 108.800 0.354 0.000 2.645 317 G HA2 -0.177 3.783 3.960 0.000 0.000 0.239 317 G HA3 -0.177 3.783 3.960 0.000 0.000 0.239 317 G C -0.267 174.778 174.900 0.241 0.000 1.331 317 G CA 0.289 45.600 45.100 0.352 0.000 0.890 317 G HN 0.570 nan 8.290 nan 0.000 0.572 318 Q N -0.090 119.856 119.800 0.243 0.000 2.226 318 Q HA 0.648 4.988 4.340 0.000 0.000 0.171 318 Q C 0.811 176.558 176.000 -0.422 0.000 1.077 318 Q CA 0.462 56.265 55.803 0.001 0.000 1.135 318 Q CB 0.360 29.111 28.738 0.022 0.000 1.413 318 Q HN 1.840 nan 8.270 nan 0.000 0.589 319 G N -1.442 106.755 108.800 -1.005 0.000 2.608 319 G HA2 0.333 4.293 3.960 0.000 0.000 0.291 319 G HA3 0.333 4.293 3.960 0.000 0.000 0.291 319 G C -0.019 174.097 174.900 -1.306 0.000 1.425 319 G CA -0.196 43.830 45.100 -1.789 0.000 0.787 319 G HN 0.364 nan 8.290 nan 0.000 0.484 320 S N -1.019 114.049 115.700 -1.054 0.000 2.355 320 S HA -0.049 4.421 4.470 0.000 0.000 0.222 320 S C 1.309 175.183 174.600 -1.209 0.000 1.031 320 S CA 1.922 59.550 58.200 -0.953 0.000 0.993 320 S CB -0.164 62.583 63.200 -0.755 0.000 0.859 320 S HN 0.623 nan 8.310 nan 0.000 0.453 321 W N 1.216 122.416 121.300 -0.168 0.000 2.782 321 W HA 0.324 4.984 4.660 0.000 0.000 0.268 321 W C 0.178 176.633 176.519 -0.107 0.000 1.043 321 W CA -0.584 56.709 57.345 -0.086 0.000 1.387 321 W CB 0.615 30.072 29.460 -0.006 0.000 0.904 321 W HN 0.168 nan 8.180 nan 0.000 0.625 322 E N 0.369 120.547 120.200 -0.036 0.000 2.383 322 E HA 0.303 4.653 4.350 0.000 0.000 0.275 322 E C -0.694 175.788 176.600 -0.198 0.000 0.918 322 E CA -1.067 55.291 56.400 -0.070 0.000 0.764 322 E CB 0.731 30.422 29.700 -0.016 0.000 1.252 322 E HN -0.276 nan 8.360 nan 0.000 0.449 323 N N 0.678 119.287 118.700 -0.151 0.000 2.458 323 N HA 0.176 4.916 4.740 0.000 0.000 0.258 323 N C 1.027 176.445 175.510 -0.153 0.000 1.219 323 N CA 1.648 54.601 53.050 -0.162 0.000 0.902 323 N CB 0.961 39.410 38.487 -0.062 0.000 1.076 323 N HN 0.968 nan 8.380 nan 0.000 0.455 324 G N -0.081 108.626 108.800 -0.155 0.000 2.205 324 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 324 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 324 G C -0.247 174.579 174.900 -0.124 0.000 0.980 324 G CA 0.352 45.398 45.100 -0.089 0.000 0.632 324 G HN 0.506 nan 8.290 nan 0.000 0.533 325 V N 0.023 119.761 119.914 -0.293 0.000 2.444 325 V HA 0.713 4.833 4.120 0.000 0.000 0.294 325 V C -0.561 175.327 176.094 -0.343 0.000 1.022 325 V CA -0.822 61.387 62.300 -0.151 0.000 0.850 325 V CB 1.205 32.968 31.823 -0.100 0.000 0.992 325 V HN 0.305 nan 8.190 nan 0.000 0.426 326 W N 1.734 123.115 121.300 0.135 0.000 2.587 326 W HA 0.545 5.205 4.660 0.000 0.000 0.324 326 W C -0.071 176.545 176.519 0.163 0.000 1.040 326 W CA -0.660 56.739 57.345 0.090 0.000 1.222 326 W CB 0.984 30.474 29.460 0.051 0.000 1.381 326 W HN 0.432 nan 8.180 nan 0.000 0.483 327 D N 1.461 122.056 120.400 0.326 0.000 2.455 327 D HA -0.131 4.509 4.640 0.000 0.000 0.241 327 D C 0.833 177.281 176.300 0.246 0.000 1.138 327 D CA 0.212 54.400 54.000 0.313 0.000 0.877 327 D CB 0.563 41.522 40.800 0.265 0.000 1.187 327 D HN 0.466 nan 8.370 nan 0.000 0.451 328 Y N 3.244 123.630 120.300 0.144 0.000 2.256 328 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 328 Y C 1.987 177.882 175.900 -0.007 0.000 1.155 328 Y CA 1.711 59.831 58.100 0.033 0.000 1.203 328 Y CB 0.066 38.571 38.460 0.074 0.000 0.980 328 Y HN 0.419 nan 8.280 nan 0.000 0.530 329 K N -0.369 119.978 120.400 -0.088 0.000 2.442 329 K HA 0.022 4.342 4.320 0.000 0.000 0.198 329 K C 1.617 178.100 176.600 -0.195 0.000 1.044 329 K CA 1.176 57.355 56.287 -0.182 0.000 0.948 329 K CB -0.328 32.158 32.500 -0.023 0.000 0.762 329 K HN 0.275 nan 8.250 nan 0.000 0.472 330 A N 1.183 123.916 122.820 -0.145 0.000 2.308 330 A HA 0.295 4.616 4.320 0.000 0.000 0.217 330 A C 0.427 177.871 177.584 -0.234 0.000 1.216 330 A CA -0.411 51.554 52.037 -0.120 0.000 0.864 330 A CB 0.072 19.084 19.000 0.020 0.000 0.902 330 A HN 0.179 nan 8.150 nan 0.000 0.499 331 L N 1.231 122.212 121.223 -0.403 0.000 2.334 331 L HA 0.438 4.778 4.340 0.000 0.000 0.276 331 L C -2.383 174.217 176.870 -0.450 0.000 1.014 331 L CA -2.375 52.146 54.840 -0.531 0.000 0.815 331 L CB 1.895 43.382 42.059 -0.954 0.000 1.268 331 L HN 0.023 nan 8.230 nan 0.000 0.428 332 P HA 0.169 nan 4.420 nan 0.000 0.277 332 P C -1.323 175.874 177.300 -0.172 0.000 1.240 332 P CA -0.576 62.423 63.100 -0.167 0.000 0.798 332 P CB 0.919 32.634 31.700 0.024 0.000 0.979 333 Q N 0.382 120.073 119.800 -0.182 0.000 2.382 333 Q HA 0.463 4.803 4.340 0.000 0.000 0.229 333 Q C 0.318 176.247 176.000 -0.119 0.000 1.006 333 Q CA -0.700 54.993 55.803 -0.184 0.000 0.916 333 Q CB 0.410 28.991 28.738 -0.262 0.000 1.235 333 Q HN 0.532 nan 8.270 nan 0.000 0.512 334 A N 0.572 123.325 122.820 -0.111 0.000 2.540 334 A HA 0.369 4.689 4.320 0.000 0.000 0.239 334 A C 1.185 178.723 177.584 -0.076 0.000 1.061 334 A CA 0.784 52.772 52.037 -0.081 0.000 0.758 334 A CB -0.754 18.202 19.000 -0.075 0.000 0.991 334 A HN 0.986 nan 8.150 nan 0.000 0.502 335 G N 0.562 109.328 108.800 -0.056 0.000 2.241 335 G HA2 0.151 4.112 3.960 0.000 0.000 0.244 335 G HA3 0.151 4.112 3.960 0.000 0.000 0.244 335 G C 0.562 175.439 174.900 -0.038 0.000 0.998 335 G CA 0.543 45.613 45.100 -0.049 0.000 0.621 335 G HN 2.213 nan 8.290 nan 0.000 0.519 336 A N -0.190 122.611 122.820 -0.032 0.000 2.282 336 A HA 0.828 5.148 4.320 0.000 0.000 0.319 336 A C 0.230 177.812 177.584 -0.003 0.000 1.121 336 A CA 0.692 52.729 52.037 -0.001 0.000 0.836 336 A CB 1.063 20.080 19.000 0.029 0.000 1.146 336 A HN 0.675 nan 8.150 nan 0.000 0.494 337 T N 1.459 116.017 114.554 0.008 0.000 2.797 337 T HA 0.369 4.719 4.350 0.000 0.000 0.279 337 T C -0.280 174.278 174.700 -0.237 0.000 0.991 337 T CA -0.264 61.770 62.100 -0.110 0.000 0.979 337 T CB 1.087 69.879 68.868 -0.125 0.000 0.943 337 T HN 0.700 nan 8.240 nan 0.000 0.444 338 E N 1.981 122.018 120.200 -0.272 0.000 2.331 338 E HA 0.207 4.557 4.350 0.000 0.000 0.272 338 E C -0.549 175.686 176.600 -0.608 0.000 1.036 338 E CA -0.518 55.715 56.400 -0.278 0.000 0.864 338 E CB 0.494 30.134 29.700 -0.099 0.000 1.035 338 E HN 0.564 nan 8.360 nan 0.000 0.408 339 H N 1.375 120.201 119.070 -0.407 0.000 2.679 339 H HA 0.378 4.934 4.556 0.000 0.000 0.360 339 H C -1.105 174.008 175.328 -0.360 0.000 1.105 339 H CA -0.664 55.100 56.048 -0.472 0.000 1.196 339 H CB 1.638 30.862 29.762 -0.896 0.000 1.636 339 H HN 0.173 nan 8.280 nan 0.000 0.531 340 V N 4.452 124.331 119.914 -0.059 0.000 2.487 340 V HA 0.267 4.387 4.120 0.000 0.000 0.298 340 V C 0.039 176.146 176.094 0.023 0.000 1.028 340 V CA -0.701 61.584 62.300 -0.024 0.000 0.860 340 V CB 2.169 33.973 31.823 -0.031 0.000 0.991 340 V HN 0.514 nan 8.190 nan 0.000 0.427 341 L N 6.704 127.943 121.223 0.027 0.000 2.371 341 L HA 0.339 4.679 4.340 0.000 0.000 0.262 341 L C -1.693 175.172 176.870 -0.010 0.000 1.054 341 L CA -1.480 53.370 54.840 0.017 0.000 0.924 341 L CB 1.524 43.585 42.059 0.004 0.000 1.295 341 L HN 0.436 nan 8.230 nan 0.000 0.441 342 P HA -0.182 nan 4.420 nan 0.000 0.216 342 P C 0.869 178.187 177.300 0.029 0.000 1.153 342 P CA 1.156 64.263 63.100 0.012 0.000 0.858 342 P CB 0.315 32.024 31.700 0.015 0.000 0.789 343 D N -0.500 119.912 120.400 0.020 0.000 2.158 343 D HA -0.153 4.487 4.640 0.000 0.000 0.197 343 D C 1.647 178.012 176.300 0.107 0.000 0.995 343 D CA 1.226 55.241 54.000 0.024 0.000 0.846 343 D CB -0.390 40.405 40.800 -0.008 0.000 0.941 343 D HN 0.363 nan 8.370 nan 0.000 0.456 344 I N -3.692 116.918 120.570 0.066 0.000 4.025 344 I HA 0.238 4.408 4.170 0.000 0.000 0.336 344 I C -0.011 176.088 176.117 -0.029 0.000 1.390 344 I CA -0.227 61.125 61.300 0.085 0.000 1.099 344 I CB -0.075 37.913 38.000 -0.020 0.000 1.049 344 I HN -0.231 nan 8.210 nan 0.000 0.394 345 M N 1.531 121.114 119.600 -0.029 0.000 2.253 345 M HA -0.190 4.290 4.480 0.000 0.000 0.195 345 M C -0.150 176.083 176.300 -0.111 0.000 0.512 345 M CA 0.813 56.063 55.300 -0.084 0.000 0.442 345 M CB -1.655 30.846 32.600 -0.166 0.000 1.189 345 M HN 0.691 nan 8.290 nan 0.000 0.923 346 A N 0.432 123.183 122.820 -0.115 0.000 2.539 346 A HA 0.940 5.260 4.320 0.000 0.000 0.296 346 A C -0.044 177.505 177.584 -0.058 0.000 1.073 346 A CA 0.100 52.061 52.037 -0.126 0.000 0.700 346 A CB 1.807 20.625 19.000 -0.303 0.000 1.296 346 A HN 0.634 nan 8.150 nan 0.000 0.405 347 S N -0.103 115.579 115.700 -0.030 0.000 2.632 347 S HA 0.948 5.418 4.470 0.000 0.000 0.289 347 S C -0.887 173.722 174.600 0.015 0.000 1.115 347 S CA -0.552 57.618 58.200 -0.050 0.000 0.889 347 S CB 1.468 64.558 63.200 -0.184 0.000 1.116 347 S HN 1.936 nan 8.310 nan 0.000 0.486 348 Y N -1.643 118.580 120.300 -0.128 0.000 2.641 348 Y HA 0.780 5.330 4.550 0.000 0.000 0.333 348 Y C -0.866 175.087 175.900 0.089 0.000 1.174 348 Y CA -0.948 57.107 58.100 -0.076 0.000 1.057 348 Y CB 0.643 39.164 38.460 0.101 0.000 1.322 348 Y HN 0.942 nan 8.280 nan 0.000 0.457 349 S N 1.408 117.306 115.700 0.330 0.000 2.549 349 S HA 0.767 5.237 4.470 0.000 0.000 0.297 349 S C -1.710 173.176 174.600 0.476 0.000 1.115 349 S CA -0.549 57.839 58.200 0.314 0.000 1.059 349 S CB 1.951 65.378 63.200 0.378 0.000 1.046 349 S HN 0.927 nan 8.310 nan 0.000 0.506 350 Y N 1.018 121.477 120.300 0.265 0.000 2.470 350 Y HA 0.506 5.056 4.550 0.000 0.000 0.341 350 Y C -1.721 174.300 175.900 0.202 0.000 1.021 350 Y CA -0.961 57.309 58.100 0.284 0.000 1.025 350 Y CB 2.017 40.699 38.460 0.370 0.000 1.266 350 Y HN 0.851 nan 8.280 nan 0.000 0.448 351 D N 4.409 124.535 120.400 -0.457 0.000 2.454 351 D HA 0.415 5.055 4.640 0.000 0.000 0.247 351 D C 0.369 176.298 176.300 -0.618 0.000 1.129 351 D CA 0.232 54.037 54.000 -0.325 0.000 0.877 351 D CB 1.725 42.446 40.800 -0.132 0.000 1.082 351 D HN 0.789 nan 8.370 nan 0.000 0.537 352 A N 2.798 125.382 122.820 -0.394 0.000 1.933 352 A HA -0.169 4.152 4.320 0.000 0.000 0.218 352 A C 2.086 179.621 177.584 -0.083 0.000 1.175 352 A CA 2.219 54.151 52.037 -0.174 0.000 0.628 352 A CB -0.790 18.287 19.000 0.129 0.000 0.814 352 A HN 0.647 nan 8.150 nan 0.000 0.444 353 T N -0.460 114.053 114.554 -0.068 0.000 2.803 353 T HA -0.186 4.164 4.350 0.000 0.000 0.269 353 T C 1.157 175.835 174.700 -0.036 0.000 1.052 353 T CA 1.690 63.770 62.100 -0.034 0.000 1.136 353 T CB -0.476 68.372 68.868 -0.032 0.000 0.864 353 T HN 0.659 nan 8.240 nan 0.000 0.467 354 N N 0.168 118.829 118.700 -0.065 0.000 2.170 354 N HA 0.114 4.854 4.740 0.000 0.000 0.222 354 N C -0.105 175.414 175.510 0.015 0.000 1.218 354 N CA -0.332 52.702 53.050 -0.028 0.000 0.889 354 N CB -0.054 38.400 38.487 -0.054 0.000 1.083 354 N HN 0.490 nan 8.380 nan 0.000 0.520 355 K N 0.048 120.406 120.400 -0.070 0.000 3.077 355 K HA -0.213 4.107 4.320 0.000 0.000 0.264 355 K C -1.180 175.505 176.600 0.142 0.000 1.008 355 K CA 0.415 56.697 56.287 -0.008 0.000 0.740 355 K CB -1.874 30.732 32.500 0.177 0.000 1.273 355 K HN 0.266 nan 8.250 nan 0.000 0.477 356 F N 1.266 121.112 119.950 -0.173 0.000 2.404 356 F HA 0.478 5.005 4.527 0.000 0.000 0.354 356 F C -0.057 175.787 175.800 0.074 0.000 1.122 356 F CA -1.179 56.816 58.000 -0.009 0.000 1.080 356 F CB 0.868 39.833 39.000 -0.058 0.000 1.131 356 F HN 0.090 nan 8.300 nan 0.000 0.471 357 L N 7.442 128.601 121.223 -0.106 0.000 2.341 357 L HA 0.680 5.020 4.340 0.000 0.000 0.278 357 L C -1.443 175.380 176.870 -0.078 0.000 1.005 357 L CA -0.544 54.372 54.840 0.126 0.000 0.818 357 L CB 1.360 43.574 42.059 0.258 0.000 1.259 357 L HN 0.547 nan 8.230 nan 0.000 0.418 358 I N 3.564 124.209 120.570 0.124 0.000 2.499 358 I HA 0.251 4.421 4.170 0.000 0.000 0.288 358 I C -0.419 175.931 176.117 0.389 0.000 1.048 358 I CA -0.407 61.000 61.300 0.177 0.000 1.062 358 I CB 2.105 40.190 38.000 0.142 0.000 1.238 358 I HN 0.478 nan 8.210 nan 0.000 0.426 359 S N 6.850 122.755 115.700 0.342 0.000 2.410 359 S HA 0.636 5.106 4.470 0.000 0.000 0.304 359 S C -1.005 173.783 174.600 0.312 0.000 1.095 359 S CA -0.266 58.109 58.200 0.291 0.000 1.089 359 S CB -0.028 63.327 63.200 0.259 0.000 0.968 359 S HN 0.480 nan 8.310 nan 0.000 0.480 360 Y N 0.954 121.361 120.300 0.179 0.000 2.638 360 Y HA 0.644 5.194 4.550 0.000 0.000 0.335 360 Y C -1.278 174.678 175.900 0.093 0.000 1.155 360 Y CA -1.555 56.611 58.100 0.111 0.000 1.046 360 Y CB 0.372 38.950 38.460 0.197 0.000 1.303 360 Y HN 0.269 nan 8.280 nan 0.000 0.460 361 D N 2.299 122.720 120.400 0.035 0.000 2.210 361 D HA 0.217 4.857 4.640 0.000 0.000 0.249 361 D C -0.426 175.877 176.300 0.004 0.000 1.078 361 D CA -0.104 53.858 54.000 -0.064 0.000 0.875 361 D CB 1.106 41.870 40.800 -0.060 0.000 1.175 361 D HN 0.709 nan 8.370 nan 0.000 0.440 362 N N 1.322 120.024 118.700 0.004 0.000 2.604 362 N HA 0.371 5.111 4.740 0.000 0.000 0.297 362 N C -2.337 173.213 175.510 0.065 0.000 1.266 362 N CA -1.605 51.543 53.050 0.163 0.000 0.961 362 N CB -0.142 38.453 38.487 0.181 0.000 1.166 362 N HN -0.111 nan 8.380 nan 0.000 0.601 363 P HA -0.170 nan 4.420 nan 0.000 0.216 363 P C 1.405 178.733 177.300 0.048 0.000 1.150 363 P CA 1.719 64.864 63.100 0.075 0.000 0.837 363 P CB 0.197 31.958 31.700 0.101 0.000 0.786 364 Q N -0.192 119.632 119.800 0.041 0.000 2.050 364 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 364 Q C 1.870 177.878 176.000 0.015 0.000 0.980 364 Q CA 1.661 57.478 55.803 0.025 0.000 0.840 364 Q CB -0.545 28.202 28.738 0.015 0.000 0.898 364 Q HN 0.019 nan 8.270 nan 0.000 0.424 365 V N 1.039 120.953 119.914 0.000 0.000 2.407 365 V HA -0.255 3.865 4.120 0.000 0.000 0.248 365 V C 2.364 178.458 176.094 0.001 0.000 1.055 365 V CA 1.678 63.968 62.300 -0.015 0.000 1.049 365 V CB -0.970 30.827 31.823 -0.043 0.000 0.662 365 V HN 0.534 nan 8.190 nan 0.000 0.455 366 A N 0.193 123.025 122.820 0.019 0.000 1.933 366 A HA -0.218 4.102 4.320 0.000 0.000 0.218 366 A C 2.095 179.713 177.584 0.057 0.000 1.175 366 A CA 1.919 53.988 52.037 0.054 0.000 0.628 366 A CB -0.579 18.464 19.000 0.072 0.000 0.814 366 A HN 0.584 nan 8.150 nan 0.000 0.444 367 N N 0.154 118.881 118.700 0.045 0.000 2.142 367 N HA -0.066 4.674 4.740 0.000 0.000 0.186 367 N C 1.722 177.257 175.510 0.042 0.000 1.023 367 N CA 1.286 54.362 53.050 0.044 0.000 0.852 367 N CB -0.445 38.066 38.487 0.039 0.000 0.998 367 N HN 0.506 nan 8.380 nan 0.000 0.424 368 L N 1.249 122.492 121.223 0.033 0.000 2.012 368 L HA -0.152 4.188 4.340 0.000 0.000 0.210 368 L C 2.170 179.069 176.870 0.048 0.000 1.073 368 L CA 1.281 56.143 54.840 0.037 0.000 0.748 368 L CB -0.312 41.756 42.059 0.014 0.000 0.891 368 L HN 0.119 nan 8.230 nan 0.000 0.431 369 K N -0.566 119.849 120.400 0.024 0.000 2.211 369 K HA -0.079 4.241 4.320 0.000 0.000 0.203 369 K C 2.247 178.897 176.600 0.083 0.000 1.050 369 K CA 1.166 57.479 56.287 0.042 0.000 0.945 369 K CB -0.021 32.476 32.500 -0.004 0.000 0.732 369 K HN 0.184 nan 8.250 nan 0.000 0.451 370 S N 0.347 116.077 115.700 0.049 0.000 2.371 370 S HA -0.078 4.392 4.470 0.000 0.000 0.224 370 S C 2.077 176.687 174.600 0.016 0.000 1.029 370 S CA 1.239 59.445 58.200 0.009 0.000 0.978 370 S CB -0.267 62.941 63.200 0.013 0.000 0.833 370 S HN 0.557 nan 8.310 nan 0.000 0.466 371 G N 0.118 108.954 108.800 0.060 0.000 2.422 371 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 371 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 371 G C 1.253 176.221 174.900 0.115 0.000 1.146 371 G CA 0.720 45.865 45.100 0.075 0.000 0.769 371 G HN 0.508 nan 8.290 nan 0.000 0.547 372 Y N 1.246 121.543 120.300 -0.004 0.000 2.097 372 Y HA -0.096 4.454 4.550 0.000 0.000 0.282 372 Y C 2.615 178.507 175.900 -0.013 0.000 1.152 372 Y CA 1.332 59.429 58.100 -0.005 0.000 1.136 372 Y CB -0.314 38.119 38.460 -0.045 0.000 0.975 372 Y HN 0.179 nan 8.280 nan 0.000 0.498 373 I N 0.132 120.707 120.570 0.008 0.000 2.163 373 I HA -0.386 3.784 4.170 0.000 0.000 0.243 373 I C 2.343 178.425 176.117 -0.059 0.000 1.085 373 I CA 1.875 63.117 61.300 -0.095 0.000 1.347 373 I CB -0.362 37.562 38.000 -0.127 0.000 1.044 373 I HN 0.204 nan 8.210 nan 0.000 0.408 374 K N -0.148 120.234 120.400 -0.030 0.000 2.057 374 K HA -0.152 4.168 4.320 0.000 0.000 0.206 374 K C 2.348 178.972 176.600 0.041 0.000 1.050 374 K CA 1.574 57.900 56.287 0.066 0.000 0.935 374 K CB -0.282 32.252 32.500 0.057 0.000 0.715 374 K HN 0.166 nan 8.250 nan 0.000 0.439 375 S N 0.917 116.616 115.700 -0.003 0.000 2.353 375 S HA -0.116 4.354 4.470 0.000 0.000 0.222 375 S C 1.708 176.266 174.600 -0.069 0.000 1.035 375 S CA 1.135 59.326 58.200 -0.015 0.000 1.025 375 S CB -0.053 63.156 63.200 0.015 0.000 0.902 375 S HN 0.108 nan 8.310 nan 0.000 0.440 376 L N 1.315 122.427 121.223 -0.184 0.000 2.554 376 L HA 0.336 4.676 4.340 0.000 0.000 0.226 376 L C 1.618 178.426 176.870 -0.103 0.000 1.137 376 L CA 0.938 55.659 54.840 -0.198 0.000 0.863 376 L CB -0.836 40.980 42.059 -0.405 0.000 0.985 376 L HN 0.529 nan 8.230 nan 0.000 0.451 377 G N -0.097 108.681 108.800 -0.036 0.000 2.246 377 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 377 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 377 G C 0.372 175.284 174.900 0.019 0.000 1.055 377 G CA 0.150 45.262 45.100 0.020 0.000 0.851 377 G HN 0.264 nan 8.290 nan 0.000 0.500 378 L N -0.895 120.340 121.223 0.021 0.000 2.474 378 L HA 0.445 4.785 4.340 0.000 0.000 0.259 378 L C 2.027 178.952 176.870 0.091 0.000 1.232 378 L CA 0.245 55.088 54.840 0.005 0.000 0.821 378 L CB 0.269 42.296 42.059 -0.053 0.000 1.108 378 L HN 0.195 nan 8.230 nan 0.000 0.495 379 G N -0.718 108.099 108.800 0.029 0.000 2.848 379 G HA2 0.394 4.354 3.960 0.000 0.000 0.208 379 G HA3 0.394 4.354 3.960 0.000 0.000 0.208 379 G C 0.582 175.509 174.900 0.046 0.000 1.152 379 G CA 0.662 45.769 45.100 0.011 0.000 0.789 379 G HN 1.020 nan 8.290 nan 0.000 0.531 380 G N -1.427 107.425 108.800 0.086 0.000 2.270 380 G HA2 0.510 4.470 3.960 0.000 0.000 0.268 380 G HA3 0.510 4.470 3.960 0.000 0.000 0.268 380 G C -0.902 173.905 174.900 -0.156 0.000 1.312 380 G CA -0.238 44.870 45.100 0.013 0.000 1.050 380 G HN 1.175 nan 8.290 nan 0.000 0.474 381 A N -0.444 122.225 122.820 -0.252 0.000 2.374 381 A HA 0.909 5.229 4.320 0.000 0.000 0.317 381 A C -0.193 177.045 177.584 -0.576 0.000 1.094 381 A CA -0.171 51.557 52.037 -0.514 0.000 0.765 381 A CB 1.865 20.417 19.000 -0.745 0.000 1.268 381 A HN 1.782 nan 8.150 nan 0.000 0.438 382 M N 2.204 121.425 119.600 -0.632 0.000 2.518 382 M HA 0.586 5.066 4.480 0.000 0.000 0.300 382 M C -2.309 173.825 176.300 -0.276 0.000 1.175 382 M CA -0.488 54.660 55.300 -0.253 0.000 0.890 382 M CB 1.708 34.339 32.600 0.051 0.000 1.710 382 M HN 0.800 nan 8.290 nan 0.000 0.453 383 W N 2.957 124.448 121.300 0.318 0.000 3.032 383 W HA 0.418 5.078 4.660 0.000 0.000 0.335 383 W C -1.418 175.386 176.519 0.474 0.000 1.154 383 W CA -0.675 56.879 57.345 0.348 0.000 1.204 383 W CB 1.620 31.198 29.460 0.197 0.000 1.416 383 W HN 0.704 nan 8.180 nan 0.000 0.521 384 W N 4.890 126.465 121.300 0.458 0.000 2.538 384 W HA 0.357 5.017 4.660 0.000 0.000 0.322 384 W C -1.360 175.309 176.519 0.251 0.000 1.028 384 W CA -0.555 56.945 57.345 0.259 0.000 1.228 384 W CB 1.601 31.055 29.460 -0.010 0.000 1.356 384 W HN 0.568 nan 8.180 nan 0.000 0.452 385 D N 0.938 121.252 120.400 -0.142 0.000 2.531 385 D HA 0.314 4.954 4.640 0.000 0.000 0.244 385 D C 0.973 177.126 176.300 -0.244 0.000 1.090 385 D CA -0.420 53.264 54.000 -0.526 0.000 0.989 385 D CB 1.691 41.694 40.800 -1.328 0.000 1.433 385 D HN 0.077 nan 8.370 nan 0.000 0.492 386 S N 0.112 115.696 115.700 -0.194 0.000 2.420 386 S HA -0.272 4.198 4.470 0.000 0.000 0.237 386 S C 1.803 176.163 174.600 -0.401 0.000 1.023 386 S CA 1.391 59.533 58.200 -0.097 0.000 0.991 386 S CB -1.026 62.303 63.200 0.214 0.000 0.792 386 S HN 0.606 nan 8.310 nan 0.000 0.488 387 S N 1.609 116.869 115.700 -0.733 0.000 2.481 387 S HA 0.023 4.493 4.470 0.000 0.000 0.231 387 S C 1.585 175.928 174.600 -0.428 0.000 0.996 387 S CA 0.624 58.173 58.200 -1.085 0.000 0.942 387 S CB -0.614 62.098 63.200 -0.814 0.000 0.768 387 S HN 0.786 nan 8.310 nan 0.000 0.520 388 S N -0.083 115.500 115.700 -0.195 0.000 2.575 388 S HA 0.283 4.753 4.470 0.000 0.000 0.237 388 S C -0.152 174.507 174.600 0.098 0.000 0.975 388 S CA -0.603 57.611 58.200 0.023 0.000 0.960 388 S CB -0.169 63.122 63.200 0.152 0.000 0.822 388 S HN 0.384 nan 8.310 nan 0.000 0.472 389 D N 2.216 122.634 120.400 0.031 0.000 2.354 389 D HA 0.341 4.981 4.640 0.000 0.000 0.247 389 D C -0.009 176.355 176.300 0.106 0.000 1.138 389 D CA -0.264 53.798 54.000 0.104 0.000 0.958 389 D CB 0.917 41.696 40.800 -0.035 0.000 1.144 389 D HN 0.158 nan 8.370 nan 0.000 0.458 390 K N -0.339 120.166 120.400 0.174 0.000 2.102 390 K HA 0.360 4.680 4.320 0.000 0.000 0.244 390 K C 0.200 176.830 176.600 0.050 0.000 1.021 390 K CA -0.516 55.813 56.287 0.069 0.000 0.913 390 K CB 0.774 33.310 32.500 0.061 0.000 1.062 390 K HN 0.566 nan 8.250 nan 0.000 0.485 391 T N -2.204 112.367 114.554 0.029 0.000 2.948 391 T HA 0.612 4.962 4.350 0.000 0.000 0.285 391 T C 0.767 175.480 174.700 0.022 0.000 1.019 391 T CA -0.200 61.913 62.100 0.023 0.000 1.013 391 T CB 1.413 70.294 68.868 0.022 0.000 1.117 391 T HN 0.818 nan 8.240 nan 0.000 0.533 392 G N 1.092 109.901 108.800 0.016 0.000 2.564 392 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 392 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 392 G C 0.959 175.870 174.900 0.018 0.000 1.242 392 G CA 0.243 45.352 45.100 0.015 0.000 0.951 392 G HN 1.255 nan 8.290 nan 0.000 0.564 393 S N 0.814 116.527 115.700 0.021 0.000 2.547 393 S HA 0.048 4.518 4.470 0.000 0.000 0.235 393 S C 1.370 175.995 174.600 0.042 0.000 0.980 393 S CA 1.512 59.728 58.200 0.026 0.000 0.941 393 S CB -0.086 63.128 63.200 0.023 0.000 0.763 393 S HN 0.534 nan 8.310 nan 0.000 0.532 394 D N 1.202 121.634 120.400 0.052 0.000 2.350 394 D HA 0.086 4.726 4.640 0.000 0.000 0.213 394 D C 0.737 177.117 176.300 0.135 0.000 1.031 394 D CA 0.166 54.221 54.000 0.093 0.000 0.861 394 D CB -0.004 40.841 40.800 0.075 0.000 0.926 394 D HN 0.273 nan 8.370 nan 0.000 0.520 395 S N 0.561 116.304 115.700 0.073 0.000 2.537 395 S HA 0.054 4.524 4.470 0.000 0.000 0.286 395 S C 1.521 176.115 174.600 -0.011 0.000 1.299 395 S CA -0.421 57.800 58.200 0.036 0.000 1.067 395 S CB 0.451 63.636 63.200 -0.025 0.000 0.864 395 S HN 0.104 nan 8.310 nan 0.000 0.494 396 L N 5.356 126.534 121.223 -0.075 0.000 2.109 396 L HA -0.060 4.280 4.340 0.000 0.000 0.207 396 L C 2.281 179.028 176.870 -0.205 0.000 1.086 396 L CA 1.007 55.769 54.840 -0.130 0.000 0.760 396 L CB -0.461 41.462 42.059 -0.227 0.000 0.910 396 L HN 0.741 nan 8.230 nan 0.000 0.437 397 I N -0.214 120.034 120.570 -0.537 0.000 2.127 397 I HA -0.320 3.850 4.170 0.000 0.000 0.241 397 I C 2.523 178.506 176.117 -0.223 0.000 1.075 397 I CA 1.805 62.613 61.300 -0.820 0.000 1.334 397 I CB -0.637 36.819 38.000 -0.907 0.000 1.040 397 I HN 0.277 nan 8.210 nan 0.000 0.405 398 T N 0.003 114.480 114.554 -0.128 0.000 2.746 398 T HA -0.167 4.183 4.350 0.000 0.000 0.267 398 T C 1.876 176.591 174.700 0.026 0.000 1.039 398 T CA 2.003 64.092 62.100 -0.018 0.000 1.142 398 T CB -0.387 68.472 68.868 -0.015 0.000 0.866 398 T HN 0.391 nan 8.240 nan 0.000 0.444 399 T N 1.797 116.365 114.554 0.024 0.000 2.708 399 T HA -0.080 4.270 4.350 0.000 0.000 0.266 399 T C 2.187 176.943 174.700 0.093 0.000 1.037 399 T CA 1.032 63.165 62.100 0.054 0.000 1.146 399 T CB -0.542 68.358 68.868 0.054 0.000 0.865 399 T HN 0.154 nan 8.240 nan 0.000 0.435 400 V N 1.157 121.165 119.914 0.157 0.000 2.261 400 V HA -0.145 3.975 4.120 0.000 0.000 0.246 400 V C 2.689 178.906 176.094 0.204 0.000 1.047 400 V CA 1.284 63.720 62.300 0.227 0.000 1.015 400 V CB -0.748 31.364 31.823 0.480 0.000 0.642 400 V HN 0.295 nan 8.190 nan 0.000 0.446 401 V N 0.865 120.934 119.914 0.259 0.000 2.324 401 V HA -0.291 3.829 4.120 0.000 0.000 0.250 401 V C 2.282 178.456 176.094 0.133 0.000 1.060 401 V CA 2.344 64.813 62.300 0.282 0.000 1.042 401 V CB -0.812 31.204 31.823 0.323 0.000 0.650 401 V HN 0.598 nan 8.190 nan 0.000 0.450 402 N N 0.035 118.783 118.700 0.080 0.000 2.300 402 N HA -0.018 4.722 4.740 0.000 0.000 0.179 402 N C 1.841 177.374 175.510 0.038 0.000 1.016 402 N CA 1.358 54.430 53.050 0.036 0.000 0.876 402 N CB -0.253 38.248 38.487 0.024 0.000 0.979 402 N HN 0.497 nan 8.380 nan 0.000 0.432 403 A N 0.993 123.843 122.820 0.050 0.000 2.015 403 A HA 0.004 4.325 4.320 0.000 0.000 0.219 403 A C 2.138 179.731 177.584 0.016 0.000 1.163 403 A CA 0.730 52.789 52.037 0.036 0.000 0.646 403 A CB -0.464 18.562 19.000 0.043 0.000 0.806 403 A HN 0.200 nan 8.150 nan 0.000 0.448 404 L N -1.817 119.409 121.223 0.004 0.000 2.554 404 L HA 0.185 4.525 4.340 0.000 0.000 0.226 404 L C 1.636 178.537 176.870 0.051 0.000 1.137 404 L CA 0.676 55.480 54.840 -0.061 0.000 0.863 404 L CB -0.005 41.931 42.059 -0.204 0.000 0.985 404 L HN 0.583 nan 8.230 nan 0.000 0.451 405 G N -1.036 107.795 108.800 0.052 0.000 2.227 405 G HA2 0.073 4.033 3.960 0.000 0.000 0.168 405 G HA3 0.073 4.033 3.960 0.000 0.000 0.168 405 G C 0.497 175.400 174.900 0.004 0.000 1.006 405 G CA -0.343 44.788 45.100 0.052 0.000 0.684 405 G HN 0.707 nan 8.290 nan 0.000 0.489 406 G N -1.400 107.381 108.800 -0.031 0.000 2.707 406 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 406 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 406 G C 0.973 175.643 174.900 -0.383 0.000 1.315 406 G CA 0.857 45.873 45.100 -0.140 0.000 0.832 406 G HN 1.833 nan 8.290 nan 0.000 0.573 407 T N -2.007 112.191 114.554 -0.593 0.000 2.946 407 T HA 0.089 4.439 4.350 0.000 0.000 0.271 407 T C 2.514 176.798 174.700 -0.694 0.000 1.104 407 T CA 2.021 63.389 62.100 -1.220 0.000 1.114 407 T CB -0.348 68.078 68.868 -0.737 0.000 0.867 407 T HN 1.996 nan 8.240 nan 0.000 0.513 408 G N 1.508 110.120 108.800 -0.313 0.000 2.471 408 G HA2 -0.047 3.914 3.960 0.000 0.000 0.219 408 G HA3 -0.047 3.914 3.960 0.000 0.000 0.219 408 G C 1.478 176.353 174.900 -0.042 0.000 1.125 408 G CA 0.892 45.913 45.100 -0.131 0.000 0.775 408 G HN 0.809 nan 8.290 nan 0.000 0.548 409 V N -2.998 116.913 119.914 -0.006 0.000 3.633 409 V HA 0.433 4.553 4.120 0.000 0.000 0.283 409 V C 0.443 176.719 176.094 0.303 0.000 1.305 409 V CA -1.085 61.299 62.300 0.139 0.000 1.153 409 V CB -0.977 30.982 31.823 0.227 0.000 0.950 409 V HN -0.038 nan 8.190 nan 0.000 0.432 410 F N 2.275 122.286 119.950 0.102 0.000 2.459 410 F HA 0.357 4.884 4.527 0.000 0.000 0.346 410 F C 1.021 176.845 175.800 0.040 0.000 1.128 410 F CA -1.369 56.689 58.000 0.097 0.000 1.268 410 F CB 0.449 39.497 39.000 0.080 0.000 1.161 410 F HN 0.326 nan 8.300 nan 0.000 0.583 411 E N 2.408 122.727 120.200 0.198 0.000 2.414 411 E HA -0.027 4.323 4.350 0.000 0.000 0.263 411 E C -0.926 175.743 176.600 0.114 0.000 1.000 411 E CA -0.362 56.093 56.400 0.092 0.000 0.914 411 E CB 0.481 30.208 29.700 0.044 0.000 0.948 411 E HN 0.371 nan 8.360 nan 0.000 0.444 412 Q N 2.492 122.342 119.800 0.083 0.000 2.333 412 Q HA 0.322 4.662 4.340 0.000 0.000 0.265 412 Q C -1.216 174.814 176.000 0.050 0.000 0.989 412 Q CA -0.419 55.426 55.803 0.070 0.000 0.842 412 Q CB 1.906 30.678 28.738 0.057 0.000 1.262 412 Q HN 0.406 nan 8.270 nan 0.000 0.451 413 S N 2.490 118.216 115.700 0.042 0.000 2.653 413 S HA 0.127 4.597 4.470 0.000 0.000 0.268 413 S C -0.984 173.630 174.600 0.025 0.000 1.153 413 S CA -0.555 57.671 58.200 0.043 0.000 1.036 413 S CB 0.987 64.235 63.200 0.080 0.000 1.103 413 S HN 0.614 nan 8.310 nan 0.000 0.466 414 Q N 3.431 123.241 119.800 0.016 0.000 2.330 414 Q HA 0.196 4.536 4.340 0.000 0.000 0.279 414 Q C 0.622 176.629 176.000 0.012 0.000 1.024 414 Q CA -0.043 55.763 55.803 0.006 0.000 0.900 414 Q CB 0.475 29.211 28.738 -0.002 0.000 1.221 414 Q HN 0.776 nan 8.270 nan 0.000 0.396 415 N N 1.756 120.466 118.700 0.016 0.000 2.364 415 N HA 0.112 4.852 4.740 0.000 0.000 0.264 415 N C -1.057 174.494 175.510 0.069 0.000 1.263 415 N CA -0.518 52.565 53.050 0.054 0.000 0.959 415 N CB 0.586 39.100 38.487 0.045 0.000 1.204 415 N HN 0.548 nan 8.380 nan 0.000 0.550 416 E N -0.842 119.457 120.200 0.164 0.000 2.151 416 E HA 0.339 4.689 4.350 0.000 0.000 0.275 416 E C -0.483 176.283 176.600 0.276 0.000 0.936 416 E CA -0.370 56.135 56.400 0.175 0.000 0.777 416 E CB 0.677 30.547 29.700 0.283 0.000 1.108 416 E HN 0.657 nan 8.360 nan 0.000 0.401 417 L N 2.574 123.902 121.223 0.175 0.000 2.701 417 L HA 0.324 4.664 4.340 0.000 0.000 0.238 417 L C -0.193 176.912 176.870 0.392 0.000 1.106 417 L CA -0.085 54.936 54.840 0.301 0.000 0.898 417 L CB 0.418 42.525 42.059 0.080 0.000 1.188 417 L HN 0.418 nan 8.230 nan 0.000 0.508 418 D N 0.257 120.686 120.400 0.048 0.000 2.317 418 D HA 0.259 4.899 4.640 0.000 0.000 0.234 418 D C -0.974 175.101 176.300 -0.376 0.000 1.112 418 D CA -0.019 53.961 54.000 -0.034 0.000 0.840 418 D CB 1.239 42.008 40.800 -0.052 0.000 1.078 418 D HN -0.037 nan 8.370 nan 0.000 0.486 419 Y N 2.288 122.655 120.300 0.112 0.000 2.748 419 Y HA 0.190 4.740 4.550 0.000 0.000 0.359 419 Y C -1.412 174.521 175.900 0.056 0.000 1.030 419 Y CA -1.710 56.453 58.100 0.104 0.000 1.169 419 Y CB 1.409 39.886 38.460 0.027 0.000 1.127 419 Y HN 0.266 nan 8.280 nan 0.000 0.644 420 P HA -0.165 nan 4.420 nan 0.000 0.219 420 P C 0.801 178.136 177.300 0.059 0.000 1.146 420 P CA 1.493 64.624 63.100 0.051 0.000 0.808 420 P CB 0.387 32.092 31.700 0.009 0.000 0.779 421 V N -3.619 116.358 119.914 0.105 0.000 3.121 421 V HA 0.297 4.418 4.120 0.000 0.000 0.344 421 V C 0.815 176.938 176.094 0.048 0.000 1.390 421 V CA -0.645 61.701 62.300 0.077 0.000 1.177 421 V CB -0.715 31.171 31.823 0.105 0.000 1.163 421 V HN -0.009 nan 8.190 nan 0.000 0.484 422 S N 1.701 117.431 115.700 0.051 0.000 2.549 422 S HA 0.121 4.591 4.470 0.000 0.000 0.283 422 S C 1.389 175.907 174.600 -0.137 0.000 1.320 422 S CA 0.383 58.566 58.200 -0.027 0.000 1.058 422 S CB 1.221 64.424 63.200 0.005 0.000 0.882 422 S HN 0.816 nan 8.310 nan 0.000 0.498 423 Q N 3.288 122.905 119.800 -0.305 0.000 2.364 423 Q HA -0.052 4.288 4.340 0.000 0.000 0.207 423 Q C -0.676 175.037 176.000 -0.478 0.000 0.970 423 Q CA 1.035 56.589 55.803 -0.415 0.000 0.888 423 Q CB -0.288 28.108 28.738 -0.569 0.000 0.951 423 Q HN 0.750 nan 8.270 nan 0.000 0.469 424 Y N 2.425 122.642 120.300 -0.139 0.000 2.452 424 Y HA 0.121 4.671 4.550 0.000 0.000 0.348 424 Y C 0.640 176.435 175.900 -0.175 0.000 0.985 424 Y CA -1.005 56.986 58.100 -0.183 0.000 1.214 424 Y CB 0.831 39.131 38.460 -0.266 0.000 1.136 424 Y HN 0.038 nan 8.280 nan 0.000 0.523 425 D N 1.763 122.152 120.400 -0.019 0.000 2.123 425 D HA -0.221 4.419 4.640 0.000 0.000 0.196 425 D C 1.610 177.865 176.300 -0.074 0.000 0.992 425 D CA 1.793 55.766 54.000 -0.045 0.000 0.833 425 D CB -0.049 40.731 40.800 -0.033 0.000 0.954 425 D HN 0.649 nan 8.370 nan 0.000 0.455 426 N N 1.516 120.146 118.700 -0.117 0.000 2.106 426 N HA -0.158 4.582 4.740 0.000 0.000 0.188 426 N C 2.130 177.517 175.510 -0.206 0.000 1.029 426 N CA 0.671 53.624 53.050 -0.162 0.000 0.848 426 N CB -1.068 37.276 38.487 -0.239 0.000 1.007 426 N HN 0.275 nan 8.380 nan 0.000 0.423 427 L N 0.155 121.208 121.223 -0.283 0.000 2.093 427 L HA 0.036 4.376 4.340 0.000 0.000 0.208 427 L C 2.859 179.543 176.870 -0.310 0.000 1.085 427 L CA 0.923 55.484 54.840 -0.465 0.000 0.755 427 L CB -0.179 41.533 42.059 -0.578 0.000 0.904 427 L HN 0.131 nan 8.230 nan 0.000 0.435 428 R N -0.180 120.233 120.500 -0.144 0.000 2.152 428 R HA -0.125 4.215 4.340 0.000 0.000 0.232 428 R C 0.933 177.218 176.300 -0.025 0.000 1.117 428 R CA 1.306 57.378 56.100 -0.046 0.000 0.981 428 R CB -0.053 30.230 30.300 -0.027 0.000 0.870 428 R HN 0.446 nan 8.270 nan 0.000 0.451 429 N N -0.319 118.353 118.700 -0.047 0.000 2.295 429 N HA 0.066 4.806 4.740 0.000 0.000 0.221 429 N C 0.233 175.747 175.510 0.006 0.000 1.129 429 N CA 0.857 53.898 53.050 -0.016 0.000 0.836 429 N CB 1.296 39.771 38.487 -0.021 0.000 1.040 429 N HN 0.458 nan 8.380 nan 0.000 0.494 430 G N 1.161 109.973 108.800 0.020 0.000 2.162 430 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 430 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 430 G C 0.377 175.377 174.900 0.167 0.000 0.976 430 G CA 0.399 45.583 45.100 0.140 0.000 0.655 430 G HN 0.361 nan 8.290 nan 0.000 0.533 431 M N -0.573 119.029 119.600 0.002 0.000 2.399 431 M HA -0.142 4.338 4.480 0.000 0.000 0.191 431 M C 0.743 177.058 176.300 0.025 0.000 0.732 431 M CA 0.650 55.944 55.300 -0.009 0.000 0.512 431 M CB -1.199 31.449 32.600 0.081 0.000 1.191 431 M HN 0.561 nan 8.290 nan 0.000 0.894 432 Q N 0.000 119.803 119.800 0.006 0.000 2.315 432 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 432 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 432 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 432 Q HN 0.000 nan 8.270 nan 0.000 0.481