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 3jtx_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTLLKQLKPY PFARLHEAXQ GISAPEGXEA VPLHIGEPKH PTPKVITDAL DATA SEQUENCE TASLHELEKY PLTAGLPELR QACANWLKRR YDGLTVDADN EILPVLGSRE DATA SEQUENCE ALFSFVQTVL NPVXXGIKPA IVSPNPFYQI YEGATLLGGG EIHFANCPAP DATA SEQUENCE SFNPDWRSIS EEVWKRTKLV FVCSPNNPSG SVLDLDGWKE VFDLQDKYGF DATA SEQUENCE IIASDECYSE IYFDGNKPLG CLQAAAQLGR SRQKLLXFTS LSXRSNVPGL DATA SEQUENCE RSGFVAGDAE LLKNFLLYRT YHGSAXSIPV QRASIAAWDD EQHVIDNRRL DATA SEQUENCE YQEKFERVIP ILQQVFDVKL PDASFYIWLK VPDGDDLAFA RNLWQKAAIQ DATA SEQUENCE VLPGRFLARD TEQGNPGEGY VRIALVADVA TCVKAAEDIV SLYR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.521 175.510 0.019 0.000 1.280 2 N CA 0.000 53.063 53.050 0.022 0.000 0.885 2 N CB 0.000 38.498 38.487 0.018 0.000 1.341 3 T N 1.128 115.693 114.554 0.017 0.000 2.674 3 T HA 0.080 4.429 4.350 -0.002 0.000 0.265 3 T C 1.772 176.480 174.700 0.012 0.000 1.039 3 T CA 1.164 63.271 62.100 0.012 0.000 1.150 3 T CB 0.055 68.929 68.868 0.010 0.000 0.864 3 T HN 0.160 nan 8.240 nan 0.000 0.427 4 L N 0.159 121.394 121.223 0.019 0.000 2.131 4 L HA 0.118 4.457 4.340 -0.002 0.000 0.206 4 L C 2.532 179.418 176.870 0.026 0.000 1.087 4 L CA 0.414 55.267 54.840 0.020 0.000 0.767 4 L CB -0.471 41.605 42.059 0.029 0.000 0.917 4 L HN 0.263 nan 8.230 nan 0.000 0.441 5 L N 1.220 122.463 121.223 0.033 0.000 2.079 5 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 5 L C 2.922 179.804 176.870 0.020 0.000 1.081 5 L CA 2.414 57.274 54.840 0.034 0.000 0.752 5 L CB -0.807 41.273 42.059 0.036 0.000 0.896 5 L HN 0.196 nan 8.230 nan 0.000 0.433 6 K N -1.042 119.367 120.400 0.014 0.000 2.280 6 K HA -0.152 4.167 4.320 -0.002 0.000 0.202 6 K C 1.887 178.488 176.600 0.001 0.000 1.047 6 K CA 1.725 58.017 56.287 0.008 0.000 0.942 6 K CB -0.805 31.699 32.500 0.007 0.000 0.739 6 K HN 0.695 nan 8.250 nan 0.000 0.457 7 Q N -0.425 119.374 119.800 -0.001 0.000 2.432 7 Q HA 0.229 4.568 4.340 -0.002 0.000 0.205 7 Q C 0.055 176.045 176.000 -0.016 0.000 0.945 7 Q CA -0.294 55.503 55.803 -0.010 0.000 0.924 7 Q CB -0.132 28.598 28.738 -0.014 0.000 1.016 7 Q HN 0.515 nan 8.270 nan 0.000 0.503 8 L N 1.825 123.040 121.223 -0.014 0.000 2.456 8 L HA 0.045 4.384 4.340 -0.002 0.000 0.272 8 L C 0.158 177.001 176.870 -0.045 0.000 1.189 8 L CA 0.406 55.225 54.840 -0.034 0.000 0.846 8 L CB 0.352 42.395 42.059 -0.028 0.000 1.111 8 L HN -0.046 nan 8.230 nan 0.000 0.475 9 K N 3.188 123.545 120.400 -0.073 0.000 2.123 9 K HA 0.472 4.791 4.320 -0.002 0.000 0.248 9 K C -2.303 174.235 176.600 -0.103 0.000 0.969 9 K CA -1.767 54.482 56.287 -0.063 0.000 0.882 9 K CB 0.746 33.226 32.500 -0.033 0.000 1.080 9 K HN 0.292 nan 8.250 nan 0.000 0.441 10 P HA -0.029 nan 4.420 nan 0.000 0.269 10 P C -0.966 176.295 177.300 -0.064 0.000 1.209 10 P CA 0.079 63.158 63.100 -0.035 0.000 0.776 10 P CB 0.233 31.913 31.700 -0.034 0.000 0.876 11 Y N 2.423 122.685 120.300 -0.065 0.000 2.357 11 Y HA 0.049 4.598 4.550 -0.002 0.000 0.340 11 Y C -0.904 174.946 175.900 -0.084 0.000 1.260 11 Y CA -1.073 56.971 58.100 -0.092 0.000 1.425 11 Y CB -0.582 37.811 38.460 -0.112 0.000 1.326 11 Y HN 0.466 nan 8.280 nan 0.000 0.580 12 P HA -0.214 nan 4.420 nan 0.000 0.215 12 P C 1.396 178.868 177.300 0.286 0.000 1.153 12 P CA 1.662 64.825 63.100 0.105 0.000 0.853 12 P CB 0.054 31.813 31.700 0.099 0.000 0.788 13 F N -0.102 119.902 119.950 0.089 0.000 2.171 13 F HA -0.087 4.439 4.527 -0.001 0.000 0.300 13 F C 2.385 178.206 175.800 0.035 0.000 1.090 13 F CA 0.653 58.710 58.000 0.094 0.000 1.293 13 F CB -1.762 37.289 39.000 0.085 0.000 1.013 13 F HN -0.089 nan 8.300 nan 0.000 0.486 14 A N 0.138 123.080 122.820 0.204 0.000 1.898 14 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 14 A C 2.404 179.983 177.584 -0.009 0.000 1.181 14 A CA 1.201 53.292 52.037 0.090 0.000 0.620 14 A CB -0.590 18.454 19.000 0.074 0.000 0.819 14 A HN 0.274 nan 8.150 nan 0.000 0.442 15 R N -1.120 119.283 120.500 -0.162 0.000 2.096 15 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 15 R C 2.097 178.119 176.300 -0.463 0.000 1.127 15 R CA 1.448 57.247 56.100 -0.501 0.000 0.968 15 R CB -0.552 29.103 30.300 -1.074 0.000 0.861 15 R HN 0.497 nan 8.270 nan 0.000 0.440 16 L N 0.070 121.185 121.223 -0.179 0.000 2.027 16 L HA -0.154 4.185 4.340 -0.002 0.000 0.206 16 L C 2.230 179.079 176.870 -0.035 0.000 1.074 16 L CA 2.001 56.893 54.840 0.087 0.000 0.745 16 L CB -0.738 41.417 42.059 0.160 0.000 0.898 16 L HN 0.143 nan 8.230 nan 0.000 0.433 17 H N -0.391 118.605 119.070 -0.123 0.000 2.319 17 H HA -0.154 4.401 4.556 -0.002 0.000 0.297 17 H C 2.063 177.323 175.328 -0.114 0.000 1.097 17 H CA 2.255 58.214 56.048 -0.150 0.000 1.285 17 H CB 0.148 29.848 29.762 -0.102 0.000 1.368 17 H HN 0.407 nan 8.280 nan 0.000 0.495 18 E N 0.760 120.924 120.200 -0.061 0.000 2.072 18 E HA -0.045 4.304 4.350 -0.002 0.000 0.191 18 E C 1.348 177.890 176.600 -0.096 0.000 0.985 18 E CA 0.697 57.047 56.400 -0.084 0.000 0.801 18 E CB -0.518 29.161 29.700 -0.036 0.000 0.750 18 E HN 0.543 nan 8.360 nan 0.000 0.452 22 G N 1.794 110.592 108.800 -0.003 0.000 2.179 22 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 22 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 22 G C 0.081 175.014 174.900 0.055 0.000 0.977 22 G CA 0.341 45.455 45.100 0.024 0.000 0.641 22 G HN 0.437 nan 8.290 nan 0.000 0.533 23 I N 1.938 122.569 120.570 0.101 0.000 2.339 23 I HA 0.458 4.627 4.170 -0.002 0.000 0.290 23 I C -0.011 176.268 176.117 0.270 0.000 0.994 23 I CA -0.560 60.842 61.300 0.171 0.000 1.191 23 I CB 1.872 40.019 38.000 0.245 0.000 1.343 23 I HN 0.028 nan 8.210 nan 0.000 0.458 24 S N 4.830 120.590 115.700 0.099 0.000 2.462 24 S HA 0.657 5.126 4.470 -0.002 0.000 0.294 24 S C 0.263 174.694 174.600 -0.283 0.000 1.144 24 S CA -0.685 57.516 58.200 0.002 0.000 1.088 24 S CB 1.701 64.886 63.200 -0.025 0.000 1.009 24 S HN 0.724 nan 8.310 nan 0.000 0.484 25 A N 4.146 126.592 122.820 -0.624 0.000 2.327 25 A HA 0.605 4.925 4.320 -0.002 0.000 0.255 25 A C -2.443 174.879 177.584 -0.436 0.000 1.099 25 A CA -1.352 50.149 52.037 -0.894 0.000 0.801 25 A CB -0.795 17.292 19.000 -1.521 0.000 1.062 25 A HN 0.531 nan 8.150 nan 0.000 0.496 26 P HA 0.127 nan 4.420 nan 0.000 0.268 26 P C -0.289 176.909 177.300 -0.171 0.000 1.205 26 P CA -0.093 62.878 63.100 -0.215 0.000 0.771 26 P CB 0.350 31.941 31.700 -0.181 0.000 0.858 27 E N 2.168 122.298 120.200 -0.118 0.000 2.465 27 E HA 0.277 4.627 4.350 -0.002 0.000 0.260 27 E C 0.663 177.218 176.600 -0.073 0.000 0.980 27 E CA 0.557 56.907 56.400 -0.083 0.000 0.927 27 E CB -0.248 29.416 29.700 -0.060 0.000 0.934 27 E HN 0.695 nan 8.360 nan 0.000 0.459 31 A N 2.510 125.388 122.820 0.097 0.000 2.498 31 A HA 0.403 4.722 4.320 -0.002 0.000 0.239 31 A C -0.196 177.479 177.584 0.151 0.000 1.068 31 A CA -0.140 52.019 52.037 0.203 0.000 0.766 31 A CB 0.559 19.763 19.000 0.340 0.000 1.003 31 A HN 0.290 nan 8.150 nan 0.000 0.497 32 V N 5.304 125.317 119.914 0.165 0.000 2.293 32 V HA 0.303 4.422 4.120 -0.002 0.000 0.275 32 V C -2.117 174.073 176.094 0.159 0.000 1.021 32 V CA -1.182 61.191 62.300 0.123 0.000 0.815 32 V CB 1.353 33.229 31.823 0.089 0.000 1.025 32 V HN 0.825 nan 8.190 nan 0.000 0.448 33 P HA 0.254 nan 4.420 nan 0.000 0.238 33 P C 0.445 177.860 177.300 0.191 0.000 1.794 33 P CA -0.045 63.202 63.100 0.245 0.000 1.088 33 P CB 0.463 32.259 31.700 0.160 0.000 1.923 34 L N 1.563 122.925 121.223 0.231 0.000 2.591 34 L HA 0.011 4.350 4.340 -0.002 0.000 0.228 34 L C 2.217 179.216 176.870 0.215 0.000 1.133 34 L CA 0.193 55.134 54.840 0.168 0.000 0.880 34 L CB -0.850 41.293 42.059 0.141 0.000 1.033 34 L HN 0.390 nan 8.230 nan 0.000 0.450 35 H N -0.935 118.171 119.070 0.060 0.000 2.548 35 H HA 0.216 4.771 4.556 -0.001 0.000 0.265 35 H C 0.909 176.377 175.328 0.234 0.000 0.969 35 H CA -0.380 55.717 56.048 0.082 0.000 1.155 35 H CB 0.147 29.848 29.762 -0.102 0.000 1.394 35 H HN 0.101 nan 8.280 nan 0.000 0.570 36 I N 1.210 121.657 120.570 -0.204 0.000 2.834 36 I HA 0.258 4.428 4.170 -0.002 0.000 0.305 36 I C 1.289 177.637 176.117 0.385 0.000 1.008 36 I CA 0.045 61.415 61.300 0.117 0.000 1.273 36 I CB 1.181 39.098 38.000 -0.138 0.000 1.432 36 I HN 0.289 nan 8.210 nan 0.000 0.557 37 G N 3.339 112.394 108.800 0.425 0.000 4.637 37 G HA2 0.385 4.344 3.960 -0.002 0.000 0.294 37 G HA3 0.385 4.344 3.960 -0.002 0.000 0.294 37 G C -0.201 174.973 174.900 0.457 0.000 1.215 37 G CA -0.243 45.191 45.100 0.557 0.000 0.943 37 G HN 0.711 nan 8.290 nan 0.000 0.572 38 E N 0.368 120.738 120.200 0.283 0.000 2.383 38 E HA 0.518 4.867 4.350 -0.002 0.000 0.275 38 E C -3.112 173.470 176.600 -0.029 0.000 0.918 38 E CA -2.258 54.250 56.400 0.180 0.000 0.764 38 E CB 2.509 32.277 29.700 0.113 0.000 1.252 38 E HN 0.001 nan 8.360 nan 0.000 0.449 39 P HA 0.100 nan 4.420 nan 0.000 0.274 39 P C -0.118 177.085 177.300 -0.162 0.000 1.237 39 P CA -0.531 62.451 63.100 -0.197 0.000 0.793 39 P CB 1.072 32.757 31.700 -0.025 0.000 0.977 40 K N -1.381 118.875 120.400 -0.241 0.000 2.438 40 K HA 0.155 4.474 4.320 -0.002 0.000 0.206 40 K C 0.444 177.036 176.600 -0.014 0.000 1.081 40 K CA -0.068 56.151 56.287 -0.113 0.000 1.053 40 K CB -0.576 31.863 32.500 -0.102 0.000 0.908 40 K HN 0.657 nan 8.250 nan 0.000 0.556 41 H N 1.645 120.675 119.070 -0.065 0.000 2.690 41 H HA 0.191 4.746 4.556 -0.002 0.000 0.365 41 H C -2.187 173.116 175.328 -0.041 0.000 1.142 41 H CA -1.992 54.013 56.048 -0.072 0.000 1.417 41 H CB 0.557 30.260 29.762 -0.099 0.000 1.446 41 H HN 0.123 nan 8.280 nan 0.000 0.599 42 P HA 0.031 nan 4.420 nan 0.000 0.276 42 P C -0.452 176.857 177.300 0.016 0.000 1.244 42 P CA -0.532 62.584 63.100 0.028 0.000 0.801 42 P CB 0.722 32.423 31.700 0.001 0.000 1.006 43 T N 3.812 118.360 114.554 -0.010 0.000 2.870 43 T HA 0.234 4.583 4.350 -0.002 0.000 0.300 43 T C -1.797 172.866 174.700 -0.061 0.000 0.989 43 T CA -0.483 61.594 62.100 -0.039 0.000 1.139 43 T CB -0.488 68.351 68.868 -0.048 0.000 0.920 43 T HN 0.415 nan 8.240 nan 0.000 0.537 44 P HA 0.230 nan 4.420 nan 0.000 0.275 44 P C 0.563 177.787 177.300 -0.126 0.000 1.228 44 P CA -0.560 62.464 63.100 -0.127 0.000 0.786 44 P CB 1.154 32.704 31.700 -0.249 0.000 0.927 45 K N 1.758 122.109 120.400 -0.081 0.000 2.148 45 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 45 K C 1.698 178.256 176.600 -0.070 0.000 1.050 45 K CA 0.826 57.076 56.287 -0.062 0.000 0.942 45 K CB -0.372 32.106 32.500 -0.036 0.000 0.724 45 K HN 0.159 nan 8.250 nan 0.000 0.446 46 V N 1.284 121.146 119.914 -0.088 0.000 2.392 46 V HA -0.247 3.872 4.120 -0.002 0.000 0.249 46 V C 1.911 177.946 176.094 -0.098 0.000 1.059 46 V CA 1.773 64.027 62.300 -0.077 0.000 1.051 46 V CB -0.188 31.596 31.823 -0.066 0.000 0.658 46 V HN 0.344 nan 8.190 nan 0.000 0.455 47 I N 0.332 120.808 120.570 -0.156 0.000 2.233 47 I HA -0.169 4.000 4.170 -0.002 0.000 0.243 47 I C 2.680 178.744 176.117 -0.088 0.000 1.093 47 I CA 1.868 63.082 61.300 -0.142 0.000 1.380 47 I CB -0.808 37.071 38.000 -0.202 0.000 1.067 47 I HN 0.502 nan 8.210 nan 0.000 0.413 48 T N -2.015 112.491 114.554 -0.080 0.000 2.821 48 T HA -0.164 4.185 4.350 -0.002 0.000 0.267 48 T C 1.525 176.203 174.700 -0.036 0.000 1.046 48 T CA 1.323 63.391 62.100 -0.053 0.000 1.139 48 T CB -0.461 68.379 68.868 -0.048 0.000 0.871 48 T HN 0.167 nan 8.240 nan 0.000 0.454 49 D N 2.189 122.568 120.400 -0.034 0.000 2.104 49 D HA -0.013 4.626 4.640 -0.002 0.000 0.194 49 D C 2.468 178.762 176.300 -0.011 0.000 0.994 49 D CA 1.620 55.609 54.000 -0.018 0.000 0.830 49 D CB -0.706 40.085 40.800 -0.015 0.000 0.959 49 D HN 0.585 nan 8.370 nan 0.000 0.452 50 A N 0.450 123.259 122.820 -0.018 0.000 1.930 50 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 50 A C 2.296 179.874 177.584 -0.010 0.000 1.175 50 A CA 0.714 52.746 52.037 -0.008 0.000 0.627 50 A CB -0.707 18.286 19.000 -0.011 0.000 0.815 50 A HN 0.243 nan 8.150 nan 0.000 0.443 51 L N -0.782 120.428 121.223 -0.021 0.000 1.976 51 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 51 L C 2.751 179.613 176.870 -0.014 0.000 1.071 51 L CA 2.123 56.949 54.840 -0.023 0.000 0.746 51 L CB -0.540 41.501 42.059 -0.030 0.000 0.890 51 L HN 0.376 nan 8.230 nan 0.000 0.432 52 T N -0.109 114.440 114.554 -0.008 0.000 2.699 52 T HA -0.243 4.107 4.350 -0.002 0.000 0.268 52 T C 1.746 176.461 174.700 0.025 0.000 1.036 52 T CA 1.439 63.542 62.100 0.004 0.000 1.147 52 T CB -0.368 68.501 68.868 0.001 0.000 0.862 52 T HN 0.541 nan 8.240 nan 0.000 0.446 53 A N 1.298 124.136 122.820 0.029 0.000 2.067 53 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 53 A C 2.284 179.934 177.584 0.109 0.000 1.158 53 A CA 1.709 53.782 52.037 0.059 0.000 0.661 53 A CB -0.425 18.601 19.000 0.044 0.000 0.801 53 A HN 0.588 nan 8.150 nan 0.000 0.452 54 S N -1.265 114.461 115.700 0.043 0.000 2.554 54 S HA 0.296 4.765 4.470 -0.002 0.000 0.226 54 S C 1.278 175.775 174.600 -0.172 0.000 0.980 54 S CA -0.087 58.077 58.200 -0.060 0.000 0.939 54 S CB -0.384 62.765 63.200 -0.086 0.000 0.832 54 S HN 0.386 nan 8.310 nan 0.000 0.486 55 L N 1.682 122.890 121.223 -0.024 0.000 2.265 55 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 55 L C 2.602 179.449 176.870 -0.037 0.000 1.117 55 L CA 1.703 56.522 54.840 -0.035 0.000 0.782 55 L CB -0.763 41.300 42.059 0.008 0.000 0.914 55 L HN 0.646 nan 8.230 nan 0.000 0.441 56 H N -1.210 117.851 119.070 -0.015 0.000 2.457 56 H HA -0.168 4.387 4.556 -0.002 0.000 0.297 56 H C 1.612 176.928 175.328 -0.019 0.000 1.092 56 H CA 1.189 57.228 56.048 -0.016 0.000 1.309 56 H CB -0.415 29.340 29.762 -0.011 0.000 1.382 56 H HN 0.386 nan 8.280 nan 0.000 0.535 57 E N 0.838 120.764 120.200 -0.457 0.000 2.516 57 E HA -0.009 4.340 4.350 -0.002 0.000 0.199 57 E C 1.469 177.979 176.600 -0.150 0.000 1.069 57 E CA 0.082 56.306 56.400 -0.293 0.000 0.876 57 E CB 0.064 29.558 29.700 -0.344 0.000 0.843 57 E HN 0.602 nan 8.360 nan 0.000 0.530 58 L N 1.153 122.305 121.223 -0.119 0.000 2.353 58 L HA -0.184 4.155 4.340 -0.002 0.000 0.220 58 L C 2.402 179.207 176.870 -0.108 0.000 1.133 58 L CA 1.138 55.918 54.840 -0.100 0.000 0.798 58 L CB -0.512 41.501 42.059 -0.076 0.000 0.922 58 L HN 0.250 nan 8.230 nan 0.000 0.445 59 E N 0.436 120.588 120.200 -0.079 0.000 2.418 59 E HA -0.083 4.266 4.350 -0.002 0.000 0.197 59 E C 0.313 176.861 176.600 -0.087 0.000 1.026 59 E CA 0.457 56.814 56.400 -0.071 0.000 0.862 59 E CB 0.114 29.801 29.700 -0.021 0.000 0.799 59 E HN 0.376 nan 8.360 nan 0.000 0.518 60 K N 0.763 121.109 120.400 -0.089 0.000 2.182 60 K HA 0.249 4.569 4.320 -0.002 0.000 0.262 60 K C -1.236 175.314 176.600 -0.082 0.000 0.957 60 K CA -0.918 55.340 56.287 -0.049 0.000 0.842 60 K CB 1.210 33.701 32.500 -0.014 0.000 1.099 60 K HN -0.037 nan 8.250 nan 0.000 0.438 61 Y N 3.438 123.726 120.300 -0.019 0.000 2.442 61 Y HA 0.066 4.615 4.550 -0.001 0.000 0.330 61 Y C -1.629 174.257 175.900 -0.023 0.000 1.129 61 Y CA -1.282 56.804 58.100 -0.022 0.000 1.365 61 Y CB 0.235 38.680 38.460 -0.025 0.000 1.233 61 Y HN 0.420 nan 8.280 nan 0.000 0.529 62 P HA 0.223 nan 4.420 nan 0.000 0.282 62 P C -0.834 176.509 177.300 0.072 0.000 1.249 62 P CA -0.405 62.740 63.100 0.076 0.000 0.806 62 P CB 1.308 33.036 31.700 0.047 0.000 0.984 63 L N 1.520 122.767 121.223 0.039 0.000 2.417 63 L HA 0.126 4.466 4.340 -0.002 0.000 0.268 63 L C 1.911 178.789 176.870 0.014 0.000 1.158 63 L CA -0.189 54.661 54.840 0.016 0.000 0.819 63 L CB 0.051 42.114 42.059 0.006 0.000 1.112 63 L HN 0.414 nan 8.230 nan 0.000 0.458 64 T N 1.030 115.584 114.554 -0.001 0.000 2.788 64 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 64 T C 1.690 176.392 174.700 0.003 0.000 1.044 64 T CA 1.508 63.609 62.100 0.001 0.000 1.139 64 T CB -0.042 68.817 68.868 -0.015 0.000 0.867 64 T HN 0.762 nan 8.240 nan 0.000 0.454 65 A N 0.718 123.539 122.820 0.001 0.000 2.119 65 A HA 0.482 4.801 4.320 -0.002 0.000 0.217 65 A C 1.412 179.001 177.584 0.007 0.000 1.153 65 A CA 0.847 52.885 52.037 0.003 0.000 0.692 65 A CB -0.960 18.041 19.000 0.002 0.000 0.799 65 A HN 0.890 nan 8.150 nan 0.000 0.458 66 G N -1.706 107.102 108.800 0.013 0.000 2.781 66 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.683 66 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.683 66 G C -0.364 174.542 174.900 0.010 0.000 1.390 66 G CA -0.412 44.699 45.100 0.018 0.000 0.850 66 G HN 0.656 nan 8.290 nan 0.000 0.557 67 L N 1.555 122.785 121.223 0.013 0.000 2.485 67 L HA 0.143 4.482 4.340 -0.002 0.000 0.275 67 L C -0.667 176.203 176.870 -0.000 0.000 1.207 67 L CA -1.074 53.771 54.840 0.008 0.000 0.855 67 L CB 0.778 42.845 42.059 0.012 0.000 1.114 67 L HN 0.429 nan 8.230 nan 0.000 0.485 68 P HA -0.224 nan 4.420 nan 0.000 0.216 68 P C 1.161 178.453 177.300 -0.013 0.000 1.150 68 P CA 1.223 64.316 63.100 -0.011 0.000 0.843 68 P CB 0.035 31.731 31.700 -0.006 0.000 0.787 69 E N -0.462 119.738 120.200 -0.001 0.000 2.204 69 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 69 E C 1.907 178.512 176.600 0.009 0.000 0.989 69 E CA 0.889 57.293 56.400 0.006 0.000 0.824 69 E CB -1.198 28.512 29.700 0.018 0.000 0.756 69 E HN 0.211 nan 8.360 nan 0.000 0.477 70 L N 1.503 122.731 121.223 0.009 0.000 2.044 70 L HA -0.017 4.322 4.340 -0.002 0.000 0.205 70 L C 2.533 179.368 176.870 -0.057 0.000 1.075 70 L CA 1.600 56.449 54.840 0.016 0.000 0.747 70 L CB -0.414 41.670 42.059 0.042 0.000 0.903 70 L HN -0.112 nan 8.230 nan 0.000 0.435 71 R N -0.890 119.566 120.500 -0.074 0.000 2.105 71 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 71 R C 2.305 178.508 176.300 -0.161 0.000 1.135 71 R CA 1.547 57.563 56.100 -0.140 0.000 0.967 71 R CB -0.349 29.892 30.300 -0.097 0.000 0.861 71 R HN 0.410 nan 8.270 nan 0.000 0.442 72 Q N 0.459 120.203 119.800 -0.093 0.000 2.119 72 Q HA -0.033 4.306 4.340 -0.002 0.000 0.201 72 Q C 1.890 177.849 176.000 -0.069 0.000 0.972 72 Q CA 1.779 57.538 55.803 -0.074 0.000 0.847 72 Q CB -0.153 28.565 28.738 -0.035 0.000 0.903 72 Q HN 0.336 nan 8.270 nan 0.000 0.433 73 A N -0.714 122.079 122.820 -0.046 0.000 1.933 73 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 73 A C 2.362 179.891 177.584 -0.093 0.000 1.175 73 A CA 1.524 53.565 52.037 0.007 0.000 0.628 73 A CB -1.037 18.023 19.000 0.099 0.000 0.814 73 A HN 0.589 nan 8.150 nan 0.000 0.444 74 C N -1.095 117.992 119.300 -0.355 0.000 2.446 74 C HA 0.104 4.564 4.460 -0.002 0.000 0.277 74 C C 3.309 178.044 174.990 -0.425 0.000 1.275 74 C CA 0.628 59.190 59.018 -0.761 0.000 1.727 74 C CB -1.355 25.564 27.740 -1.368 0.000 2.010 74 C HN 0.712 nan 8.230 nan 0.000 0.486 75 A N 1.628 124.272 122.820 -0.294 0.000 1.908 75 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 75 A C 1.896 179.441 177.584 -0.065 0.000 1.181 75 A CA 2.075 54.016 52.037 -0.160 0.000 0.627 75 A CB -0.623 18.302 19.000 -0.125 0.000 0.818 75 A HN 0.643 nan 8.150 nan 0.000 0.445 76 N N -1.350 117.333 118.700 -0.028 0.000 2.120 76 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 76 N C 1.406 176.956 175.510 0.067 0.000 1.024 76 N CA 1.565 54.629 53.050 0.022 0.000 0.852 76 N CB -0.647 37.870 38.487 0.051 0.000 1.003 76 N HN 0.799 nan 8.380 nan 0.000 0.424 77 W N 1.901 123.172 121.300 -0.048 0.000 2.358 77 W HA -0.028 4.631 4.660 -0.002 0.000 0.303 77 W C 1.868 178.400 176.519 0.023 0.000 1.208 77 W CA 0.996 58.354 57.345 0.021 0.000 1.274 77 W CB -0.462 29.043 29.460 0.075 0.000 1.138 77 W HN -0.019 nan 8.180 nan 0.000 0.515 78 L N 0.843 122.072 121.223 0.009 0.000 2.042 78 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 78 L C 2.681 179.480 176.870 -0.119 0.000 1.076 78 L CA 2.014 56.816 54.840 -0.063 0.000 0.749 78 L CB -0.987 41.138 42.059 0.110 0.000 0.893 78 L HN -0.022 nan 8.230 nan 0.000 0.432 79 K N 0.159 120.502 120.400 -0.096 0.000 2.057 79 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 79 K C 2.323 178.838 176.600 -0.141 0.000 1.049 79 K CA 1.299 57.536 56.287 -0.084 0.000 0.931 79 K CB 0.040 32.507 32.500 -0.055 0.000 0.714 79 K HN 0.210 nan 8.250 nan 0.000 0.440 80 R N -0.131 120.253 120.500 -0.194 0.000 2.075 80 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 80 R C 2.456 178.546 176.300 -0.349 0.000 1.126 80 R CA 1.335 57.307 56.100 -0.212 0.000 0.963 80 R CB -0.209 29.994 30.300 -0.161 0.000 0.858 80 R HN 0.054 nan 8.270 nan 0.000 0.435 81 R N 0.189 120.302 120.500 -0.645 0.000 2.093 81 R HA -0.070 4.269 4.340 -0.002 0.000 0.224 81 R C 0.264 176.037 176.300 -0.877 0.000 1.101 81 R CA 1.376 56.916 56.100 -0.934 0.000 0.979 81 R CB 0.028 29.294 30.300 -1.723 0.000 0.877 81 R HN 0.181 nan 8.270 nan 0.000 0.441 82 Y N 0.682 120.807 120.300 -0.292 0.000 2.722 82 Y HA 0.273 4.823 4.550 -0.001 0.000 0.314 82 Y C -0.435 175.382 175.900 -0.139 0.000 1.008 82 Y CA -0.911 57.074 58.100 -0.191 0.000 1.294 82 Y CB -0.065 38.289 38.460 -0.176 0.000 1.231 82 Y HN 0.126 nan 8.280 nan 0.000 0.558 83 D N 1.016 121.377 120.400 -0.064 0.000 2.689 83 D HA -0.190 4.450 4.640 -0.002 0.000 0.237 83 D C 1.243 177.525 176.300 -0.030 0.000 1.148 83 D CA 1.761 55.734 54.000 -0.046 0.000 0.656 83 D CB -1.019 39.766 40.800 -0.026 0.000 1.050 83 D HN 0.812 nan 8.370 nan 0.000 0.426 84 G N -1.218 107.558 108.800 -0.039 0.000 2.179 84 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.220 84 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.220 84 G C 0.343 175.226 174.900 -0.029 0.000 0.990 84 G CA -0.061 45.019 45.100 -0.034 0.000 0.646 84 G HN 0.853 nan 8.290 nan 0.000 0.517 85 L N 2.649 123.863 121.223 -0.015 0.000 2.678 85 L HA 0.417 4.756 4.340 -0.002 0.000 0.285 85 L C 0.422 177.272 176.870 -0.033 0.000 1.233 85 L CA 1.416 56.243 54.840 -0.021 0.000 0.920 85 L CB 0.352 42.413 42.059 0.003 0.000 1.176 85 L HN 0.177 nan 8.230 nan 0.000 0.495 86 T N 5.346 119.874 114.554 -0.045 0.000 2.770 86 T HA 0.563 4.912 4.350 -0.002 0.000 0.297 86 T C -0.569 174.098 174.700 -0.055 0.000 0.997 86 T CA -0.410 61.663 62.100 -0.047 0.000 0.949 86 T CB 0.848 69.690 68.868 -0.044 0.000 0.941 86 T HN 0.345 nan 8.240 nan 0.000 0.457 87 V N 3.267 123.146 119.914 -0.057 0.000 2.531 87 V HA 0.343 4.462 4.120 -0.002 0.000 0.301 87 V C -0.305 175.747 176.094 -0.070 0.000 1.034 87 V CA -1.066 61.195 62.300 -0.065 0.000 0.865 87 V CB 2.030 33.814 31.823 -0.066 0.000 0.995 87 V HN 0.756 nan 8.190 nan 0.000 0.424 88 D N 3.585 123.947 120.400 -0.063 0.000 2.338 88 D HA 0.356 4.995 4.640 -0.002 0.000 0.255 88 D C 1.049 177.309 176.300 -0.067 0.000 1.237 88 D CA 0.310 54.276 54.000 -0.057 0.000 0.883 88 D CB 1.960 42.732 40.800 -0.046 0.000 1.087 88 D HN 0.637 nan 8.370 nan 0.000 0.485 89 A N 4.239 127.015 122.820 -0.073 0.000 2.024 89 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 89 A C 1.613 179.161 177.584 -0.060 0.000 1.164 89 A CA 1.175 53.162 52.037 -0.085 0.000 0.643 89 A CB -0.049 18.902 19.000 -0.082 0.000 0.806 89 A HN 0.566 nan 8.150 nan 0.000 0.451 90 D N -0.593 119.781 120.400 -0.043 0.000 2.317 90 D HA -0.064 4.575 4.640 -0.002 0.000 0.211 90 D C 0.865 177.151 176.300 -0.023 0.000 0.966 90 D CA 1.430 55.412 54.000 -0.029 0.000 0.876 90 D CB -0.083 40.703 40.800 -0.023 0.000 0.927 90 D HN 0.833 nan 8.370 nan 0.000 0.519 91 N N -1.659 117.025 118.700 -0.028 0.000 1.938 91 N HA 0.002 4.741 4.740 -0.002 0.000 0.225 91 N C 0.444 175.943 175.510 -0.019 0.000 1.400 91 N CA -0.070 52.970 53.050 -0.016 0.000 0.772 91 N CB 0.094 38.573 38.487 -0.013 0.000 1.124 91 N HN -0.094 nan 8.380 nan 0.000 0.513 92 E N 0.391 120.570 120.200 -0.035 0.000 2.583 92 E HA 0.382 4.731 4.350 -0.002 0.000 0.213 92 E C -0.576 175.999 176.600 -0.042 0.000 0.989 92 E CA 0.011 56.387 56.400 -0.039 0.000 0.991 92 E CB 1.039 30.708 29.700 -0.052 0.000 1.040 92 E HN 0.364 nan 8.360 nan 0.000 0.481 93 I N 1.686 122.228 120.570 -0.047 0.000 2.534 93 I HA 0.330 4.499 4.170 -0.002 0.000 0.288 93 I C -0.961 175.144 176.117 -0.020 0.000 1.077 93 I CA -0.667 60.599 61.300 -0.056 0.000 1.051 93 I CB 1.902 39.790 38.000 -0.187 0.000 1.234 93 I HN -0.159 nan 8.210 nan 0.000 0.425 94 L N 7.269 128.513 121.223 0.035 0.000 2.362 94 L HA 0.575 4.914 4.340 -0.002 0.000 0.275 94 L C -2.440 174.492 176.870 0.104 0.000 0.998 94 L CA -1.945 52.922 54.840 0.044 0.000 0.820 94 L CB 2.213 44.291 42.059 0.032 0.000 1.270 94 L HN 0.262 nan 8.230 nan 0.000 0.415 95 P HA 0.128 nan 4.420 nan 0.000 0.271 95 P C -0.856 176.532 177.300 0.146 0.000 1.216 95 P CA -0.110 63.081 63.100 0.151 0.000 0.776 95 P CB 1.374 33.141 31.700 0.110 0.000 0.881 96 V N 0.654 120.684 119.914 0.194 0.000 3.040 96 V HA 0.456 4.575 4.120 -0.002 0.000 0.312 96 V C 0.038 176.244 176.094 0.186 0.000 1.115 96 V CA -1.093 61.322 62.300 0.192 0.000 0.998 96 V CB 1.992 33.964 31.823 0.249 0.000 1.042 96 V HN 0.257 nan 8.190 nan 0.000 0.433 97 L N 3.741 125.072 121.223 0.180 0.000 2.648 97 L HA 0.669 5.008 4.340 -0.002 0.000 0.238 97 L C 0.990 177.948 176.870 0.147 0.000 1.316 97 L CA 0.419 55.345 54.840 0.143 0.000 1.241 97 L CB -0.537 41.594 42.059 0.120 0.000 1.499 97 L HN 1.346 nan 8.230 nan 0.000 0.411 98 G N 0.567 109.459 108.800 0.153 0.000 2.722 98 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.686 98 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.686 98 G C 0.629 175.656 174.900 0.212 0.000 1.282 98 G CA -0.143 45.048 45.100 0.152 0.000 0.817 98 G HN 0.546 nan 8.290 nan 0.000 0.605 99 S N 1.000 116.826 115.700 0.210 0.000 2.423 99 S HA -0.116 4.353 4.470 -0.002 0.000 0.231 99 S C 2.142 176.926 174.600 0.307 0.000 1.014 99 S CA 1.507 59.882 58.200 0.293 0.000 0.965 99 S CB -0.098 63.252 63.200 0.250 0.000 0.785 99 S HN 1.002 nan 8.310 nan 0.000 0.495 100 R N 2.055 122.709 120.500 0.256 0.000 2.080 100 R HA -0.217 4.122 4.340 -0.002 0.000 0.236 100 R C 2.391 178.877 176.300 0.310 0.000 1.137 100 R CA 2.188 58.444 56.100 0.260 0.000 0.943 100 R CB -0.464 29.948 30.300 0.187 0.000 0.846 100 R HN 0.715 nan 8.270 nan 0.000 0.431 101 E N 0.275 120.657 120.200 0.304 0.000 2.153 101 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 101 E C 1.721 178.628 176.600 0.511 0.000 0.988 101 E CA 1.470 58.105 56.400 0.392 0.000 0.811 101 E CB -0.408 29.503 29.700 0.352 0.000 0.746 101 E HN 0.427 nan 8.360 nan 0.000 0.466 102 A N 1.178 124.301 122.820 0.506 0.000 1.873 102 A HA -0.022 4.297 4.320 -0.002 0.000 0.215 102 A C 2.315 180.311 177.584 0.687 0.000 1.186 102 A CA 1.372 53.826 52.037 0.694 0.000 0.616 102 A CB -0.775 18.663 19.000 0.729 0.000 0.823 102 A HN 0.279 nan 8.150 nan 0.000 0.442 103 L N -2.117 119.343 121.223 0.394 0.000 2.017 103 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 103 L C 2.476 179.531 176.870 0.309 0.000 1.073 103 L CA 1.747 56.665 54.840 0.130 0.000 0.745 103 L CB -0.603 41.511 42.059 0.091 0.000 0.894 103 L HN 0.490 nan 8.230 nan 0.000 0.432 104 F N 0.988 121.082 119.950 0.239 0.000 2.075 104 F HA -0.291 4.235 4.527 -0.002 0.000 0.297 104 F C 2.874 178.796 175.800 0.203 0.000 1.113 104 F CA 1.829 59.954 58.000 0.210 0.000 1.218 104 F CB -0.319 38.804 39.000 0.206 0.000 0.984 104 F HN 0.149 nan 8.300 nan 0.000 0.472 105 S N -0.047 115.904 115.700 0.417 0.000 2.368 105 S HA -0.258 4.211 4.470 -0.002 0.000 0.224 105 S C 2.055 176.696 174.600 0.068 0.000 1.029 105 S CA 1.090 59.443 58.200 0.254 0.000 0.988 105 S CB -1.608 61.700 63.200 0.180 0.000 0.838 105 S HN 0.429 nan 8.310 nan 0.000 0.462 106 F N 2.809 122.750 119.950 -0.015 0.000 2.095 106 F HA -0.069 4.456 4.527 -0.002 0.000 0.298 106 F C 2.334 177.932 175.800 -0.336 0.000 1.104 106 F CA 1.188 58.903 58.000 -0.476 0.000 1.232 106 F CB -0.707 38.025 39.000 -0.448 0.000 0.987 106 F HN 0.056 nan 8.300 nan 0.000 0.475 107 V N 0.459 120.237 119.914 -0.226 0.000 2.332 107 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 107 V C 2.488 178.332 176.094 -0.416 0.000 1.055 107 V CA 2.029 64.144 62.300 -0.309 0.000 1.038 107 V CB -0.776 30.965 31.823 -0.137 0.000 0.651 107 V HN 0.348 nan 8.190 nan 0.000 0.450 108 Q N 0.307 119.841 119.800 -0.444 0.000 2.135 108 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 108 Q C 2.486 178.237 176.000 -0.415 0.000 0.981 108 Q CA 2.377 57.948 55.803 -0.387 0.000 0.856 108 Q CB -1.209 27.358 28.738 -0.285 0.000 0.902 108 Q HN 0.868 nan 8.270 nan 0.000 0.425 109 T N -2.529 111.664 114.554 -0.602 0.000 2.951 109 T HA 0.001 4.350 4.350 -0.002 0.000 0.268 109 T C 1.956 176.349 174.700 -0.512 0.000 1.073 109 T CA 0.943 62.676 62.100 -0.612 0.000 1.134 109 T CB -0.299 68.129 68.868 -0.733 0.000 0.884 109 T HN 0.030 nan 8.240 nan 0.000 0.479 110 V N 0.925 120.479 119.914 -0.600 0.000 2.591 110 V HA 0.279 4.399 4.120 -0.002 0.000 0.249 110 V C 1.296 177.219 176.094 -0.285 0.000 1.053 110 V CA 0.762 62.780 62.300 -0.470 0.000 1.068 110 V CB -0.439 31.065 31.823 -0.533 0.000 0.689 110 V HN 0.472 nan 8.190 nan 0.000 0.462 111 L N 2.135 123.200 121.223 -0.264 0.000 2.257 111 L HA 0.447 4.786 4.340 -0.002 0.000 0.290 111 L C -0.281 176.502 176.870 -0.145 0.000 1.044 111 L CA -0.001 54.731 54.840 -0.179 0.000 0.810 111 L CB 0.560 42.519 42.059 -0.166 0.000 1.193 111 L HN 0.238 nan 8.230 nan 0.000 0.425 112 N N 3.900 122.534 118.700 -0.109 0.000 2.711 112 N HA 0.240 4.979 4.740 -0.002 0.000 0.263 112 N C -2.469 173.006 175.510 -0.058 0.000 1.667 112 N CA -0.752 52.250 53.050 -0.081 0.000 0.785 112 N CB 1.010 39.449 38.487 -0.080 0.000 1.231 112 N HN 0.394 nan 8.380 nan 0.000 0.503 113 P HA 0.229 nan 4.420 nan 0.000 0.272 113 P C 0.164 177.447 177.300 -0.030 0.000 1.230 113 P CA -0.209 62.866 63.100 -0.040 0.000 0.788 113 P CB 1.138 32.814 31.700 -0.039 0.000 0.949 118 I N 1.253 121.813 120.570 -0.016 0.000 2.556 118 I HA 0.150 4.319 4.170 -0.002 0.000 0.284 118 I C 0.981 177.083 176.117 -0.025 0.000 1.114 118 I CA -0.047 61.242 61.300 -0.019 0.000 1.418 118 I CB 1.082 39.072 38.000 -0.018 0.000 1.394 118 I HN 0.359 nan 8.210 nan 0.000 0.552 119 K N 8.746 129.131 120.400 -0.025 0.000 2.383 119 K HA 0.226 4.545 4.320 -0.002 0.000 0.286 119 K C -2.232 174.346 176.600 -0.038 0.000 1.051 119 K CA -1.409 54.861 56.287 -0.029 0.000 0.974 119 K CB 0.563 33.050 32.500 -0.023 0.000 0.968 119 K HN 0.250 nan 8.250 nan 0.000 0.475 120 P HA 0.106 nan 4.420 nan 0.000 0.275 120 P C -1.360 175.901 177.300 -0.065 0.000 1.227 120 P CA -0.416 62.648 63.100 -0.060 0.000 0.781 120 P CB 1.492 33.151 31.700 -0.068 0.000 0.906 121 A N 3.685 126.454 122.820 -0.086 0.000 2.320 121 A HA 0.759 5.078 4.320 -0.002 0.000 0.334 121 A C -0.307 177.199 177.584 -0.130 0.000 1.147 121 A CA -0.888 51.095 52.037 -0.091 0.000 0.820 121 A CB 0.726 19.611 19.000 -0.192 0.000 1.218 121 A HN 0.507 nan 8.150 nan 0.000 0.482 122 I N 1.357 121.850 120.570 -0.128 0.000 2.608 122 I HA 0.385 4.554 4.170 -0.002 0.000 0.295 122 I C -0.982 175.018 176.117 -0.196 0.000 1.049 122 I CA -0.887 60.309 61.300 -0.173 0.000 1.063 122 I CB 2.226 40.149 38.000 -0.127 0.000 1.248 122 I HN 0.306 nan 8.210 nan 0.000 0.424 123 V N 4.260 124.041 119.914 -0.221 0.000 2.398 123 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 123 V C -0.006 176.086 176.094 -0.004 0.000 1.026 123 V CA -0.328 61.863 62.300 -0.182 0.000 0.868 123 V CB 1.684 33.362 31.823 -0.240 0.000 0.982 123 V HN 0.791 nan 8.190 nan 0.000 0.443 124 S N 6.453 122.145 115.700 -0.014 0.000 2.568 124 S HA 0.712 5.181 4.470 -0.002 0.000 0.302 124 S C -2.721 172.004 174.600 0.208 0.000 1.082 124 S CA -1.739 56.566 58.200 0.176 0.000 1.009 124 S CB 2.263 65.573 63.200 0.183 0.000 1.069 124 S HN 0.570 nan 8.310 nan 0.000 0.500 125 P HA 0.226 nan 4.420 nan 0.000 0.271 125 P C -1.183 176.295 177.300 0.296 0.000 1.233 125 P CA -0.315 62.870 63.100 0.142 0.000 0.789 125 P CB 0.189 31.944 31.700 0.091 0.000 0.951 126 N N 0.992 119.792 118.700 0.168 0.000 2.533 126 N HA 0.371 5.110 4.740 -0.002 0.000 0.289 126 N C -2.854 172.676 175.510 0.034 0.000 1.103 126 N CA -2.425 50.717 53.050 0.153 0.000 0.877 126 N CB 0.873 39.407 38.487 0.077 0.000 1.419 126 N HN 0.093 nan 8.380 nan 0.000 0.517 127 P HA 0.157 nan 4.420 nan 0.000 0.267 127 P C -0.868 176.447 177.300 0.026 0.000 1.200 127 P CA 0.135 63.195 63.100 -0.067 0.000 0.772 127 P CB 0.207 31.708 31.700 -0.332 0.000 0.855 128 F N 0.385 120.281 119.950 -0.090 0.000 2.639 128 F HA 0.670 5.196 4.527 -0.002 0.000 0.339 128 F C -1.070 174.665 175.800 -0.108 0.000 1.071 128 F CA -1.678 56.325 58.000 0.006 0.000 0.994 128 F CB 0.580 39.683 39.000 0.172 0.000 1.341 128 F HN 0.170 nan 8.300 nan 0.000 0.498 129 Y N 1.947 122.027 120.300 -0.368 0.000 2.328 129 Y HA 0.297 4.846 4.550 -0.002 0.000 0.337 129 Y C 1.421 177.060 175.900 -0.436 0.000 1.008 129 Y CA -1.106 56.602 58.100 -0.652 0.000 1.129 129 Y CB 1.621 39.465 38.460 -1.026 0.000 1.185 129 Y HN 0.871 nan 8.280 nan 0.000 0.476 130 Q N 3.923 123.369 119.800 -0.590 0.000 2.152 130 Q HA -0.173 4.166 4.340 -0.002 0.000 0.206 130 Q C 1.393 177.197 176.000 -0.326 0.000 0.985 130 Q CA 2.354 57.974 55.803 -0.306 0.000 0.863 130 Q CB -0.121 28.364 28.738 -0.421 0.000 0.904 130 Q HN 0.870 nan 8.270 nan 0.000 0.422 131 I N 0.098 120.276 120.570 -0.653 0.000 2.248 131 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 131 I C 1.735 177.809 176.117 -0.071 0.000 1.107 131 I CA 1.454 62.564 61.300 -0.317 0.000 1.373 131 I CB -1.444 36.364 38.000 -0.321 0.000 1.055 131 I HN 0.287 nan 8.210 nan 0.000 0.418 132 Y N 0.976 121.142 120.300 -0.223 0.000 2.181 132 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 132 Y C 2.682 178.531 175.900 -0.085 0.000 1.146 132 Y CA 1.056 58.935 58.100 -0.368 0.000 1.164 132 Y CB -1.185 36.916 38.460 -0.598 0.000 0.982 132 Y HN 0.340 nan 8.280 nan 0.000 0.515 133 E N -0.141 120.102 120.200 0.073 0.000 2.028 133 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 133 E C 2.590 179.191 176.600 0.001 0.000 0.988 133 E CA 1.104 57.487 56.400 -0.028 0.000 0.799 133 E CB -0.537 29.108 29.700 -0.092 0.000 0.755 133 E HN 0.424 nan 8.360 nan 0.000 0.447 134 G N 0.675 109.485 108.800 0.016 0.000 2.418 134 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.217 134 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.217 134 G C 1.665 176.665 174.900 0.166 0.000 1.158 134 G CA 0.957 46.090 45.100 0.056 0.000 0.771 134 G HN 0.422 nan 8.290 nan 0.000 0.545 135 A N 0.302 123.248 122.820 0.209 0.000 1.902 135 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 135 A C 2.533 180.095 177.584 -0.038 0.000 1.181 135 A CA 2.454 54.558 52.037 0.111 0.000 0.623 135 A CB -0.881 18.200 19.000 0.135 0.000 0.818 135 A HN 0.301 nan 8.150 nan 0.000 0.443 136 T N 0.431 115.000 114.554 0.023 0.000 2.737 136 T HA -0.054 4.295 4.350 -0.002 0.000 0.265 136 T C 1.835 176.507 174.700 -0.046 0.000 1.038 136 T CA 1.406 63.490 62.100 -0.027 0.000 1.144 136 T CB -0.369 68.483 68.868 -0.026 0.000 0.866 136 T HN 0.359 nan 8.240 nan 0.000 0.434 137 L N 0.409 121.618 121.223 -0.024 0.000 2.046 137 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 137 L C 2.407 179.278 176.870 0.003 0.000 1.077 137 L CA 1.191 56.019 54.840 -0.020 0.000 0.747 137 L CB -0.529 41.522 42.059 -0.013 0.000 0.896 137 L HN 0.249 nan 8.230 nan 0.000 0.432 138 L N -0.737 120.512 121.223 0.043 0.000 2.313 138 L HA -0.025 4.314 4.340 -0.002 0.000 0.214 138 L C 2.298 179.173 176.870 0.009 0.000 1.119 138 L CA 0.753 55.641 54.840 0.080 0.000 0.809 138 L CB -0.677 41.530 42.059 0.247 0.000 0.933 138 L HN 0.276 nan 8.230 nan 0.000 0.449 139 G N -1.063 107.691 108.800 -0.076 0.000 2.920 139 G HA2 0.227 4.186 3.960 -0.002 0.000 0.208 139 G HA3 0.227 4.186 3.960 -0.002 0.000 0.208 139 G C 1.233 176.085 174.900 -0.080 0.000 1.159 139 G CA 0.463 45.492 45.100 -0.117 0.000 0.784 139 G HN 0.469 nan 8.290 nan 0.000 0.535 140 G N -1.309 107.460 108.800 -0.052 0.000 2.136 140 G HA2 0.020 3.979 3.960 -0.002 0.000 0.242 140 G HA3 0.020 3.979 3.960 -0.002 0.000 0.242 140 G C 0.660 175.527 174.900 -0.055 0.000 0.989 140 G CA 0.244 45.317 45.100 -0.044 0.000 0.682 140 G HN 1.008 nan 8.290 nan 0.000 0.522 141 G N -0.952 107.807 108.800 -0.067 0.000 2.511 141 G HA2 0.612 4.571 3.960 -0.002 0.000 0.316 141 G HA3 0.612 4.571 3.960 -0.002 0.000 0.316 141 G C -0.453 174.403 174.900 -0.073 0.000 1.210 141 G CA 0.005 45.061 45.100 -0.072 0.000 0.969 141 G HN 0.418 nan 8.290 nan 0.000 0.492 142 E N -0.482 119.676 120.200 -0.069 0.000 2.145 142 E HA 0.364 4.713 4.350 -0.002 0.000 0.270 142 E C -1.013 175.505 176.600 -0.137 0.000 0.906 142 E CA -0.750 55.594 56.400 -0.092 0.000 0.761 142 E CB 1.609 31.299 29.700 -0.016 0.000 1.116 142 E HN 0.262 nan 8.360 nan 0.000 0.408 143 I N 4.757 125.154 120.570 -0.289 0.000 2.441 143 I HA 0.161 4.330 4.170 -0.002 0.000 0.287 143 I C -0.799 174.860 176.117 -0.763 0.000 1.049 143 I CA 0.067 61.092 61.300 -0.458 0.000 1.381 143 I CB 0.343 38.040 38.000 -0.506 0.000 1.409 143 I HN 0.572 nan 8.210 nan 0.000 0.523 144 H N 6.582 125.251 119.070 -0.669 0.000 2.747 144 H HA 0.436 4.991 4.556 -0.002 0.000 0.371 144 H C -1.435 173.448 175.328 -0.742 0.000 1.161 144 H CA -0.455 55.234 56.048 -0.598 0.000 1.167 144 H CB 1.664 31.180 29.762 -0.410 0.000 1.732 144 H HN 0.355 nan 8.280 nan 0.000 0.544 145 F N 0.469 120.388 119.950 -0.051 0.000 2.493 145 F HA 0.427 4.954 4.527 -0.001 0.000 0.329 145 F C 0.211 175.968 175.800 -0.071 0.000 1.126 145 F CA -0.763 57.195 58.000 -0.070 0.000 0.937 145 F CB 1.733 40.678 39.000 -0.093 0.000 1.146 145 F HN 0.516 nan 8.300 nan 0.000 0.442 146 A N 3.820 126.681 122.820 0.067 0.000 2.294 146 A HA 0.448 4.767 4.320 -0.002 0.000 0.316 146 A C -0.092 177.438 177.584 -0.091 0.000 1.359 146 A CA -0.740 51.243 52.037 -0.090 0.000 0.956 146 A CB -0.309 18.470 19.000 -0.368 0.000 1.155 146 A HN 0.670 nan 8.150 nan 0.000 0.544 147 N N 0.635 119.308 118.700 -0.044 0.000 2.454 147 N HA 0.110 4.849 4.740 -0.002 0.000 0.254 147 N C -0.559 174.901 175.510 -0.083 0.000 1.228 147 N CA 0.175 53.208 53.050 -0.029 0.000 0.900 147 N CB 0.589 39.077 38.487 0.000 0.000 1.089 147 N HN 0.556 nan 8.380 nan 0.000 0.449 148 C N 3.931 123.211 119.300 -0.033 0.000 2.439 148 C HA 0.343 4.802 4.460 -0.002 0.000 0.298 148 C C -1.981 173.060 174.990 0.084 0.000 1.094 148 C CA -1.289 57.718 59.018 -0.019 0.000 1.609 148 C CB 0.009 27.738 27.740 -0.018 0.000 1.723 148 C HN 0.566 nan 8.230 nan 0.000 0.423 149 P HA 0.367 nan 4.420 nan 0.000 0.279 149 P C -0.148 176.933 177.300 -0.365 0.000 1.252 149 P CA 0.152 63.229 63.100 -0.038 0.000 0.811 149 P CB 1.004 32.678 31.700 -0.044 0.000 1.035 150 A N 3.368 125.879 122.820 -0.516 0.000 2.448 150 A HA 0.260 4.579 4.320 -0.002 0.000 0.239 150 A C -0.979 176.339 177.584 -0.443 0.000 1.080 150 A CA -0.517 50.960 52.037 -0.933 0.000 0.779 150 A CB -1.192 17.604 19.000 -0.341 0.000 1.026 150 A HN 0.520 nan 8.150 nan 0.000 0.499 151 P HA 0.004 nan 4.420 nan 0.000 0.239 151 P C 1.140 178.146 177.300 -0.491 0.000 1.188 151 P CA 1.186 64.032 63.100 -0.424 0.000 0.794 151 P CB 0.217 31.829 31.700 -0.146 0.000 0.937 152 S N -0.739 114.731 115.700 -0.384 0.000 2.458 152 S HA -0.027 4.442 4.470 -0.002 0.000 0.223 152 S C 0.879 175.440 174.600 -0.064 0.000 1.019 152 S CA -0.089 58.015 58.200 -0.160 0.000 0.937 152 S CB -1.274 61.870 63.200 -0.093 0.000 0.788 152 S HN -0.002 nan 8.310 nan 0.000 0.511 153 F N 1.148 121.070 119.950 -0.047 0.000 3.069 153 F HA -0.204 4.322 4.527 -0.002 0.000 0.285 153 F C 0.158 175.876 175.800 -0.138 0.000 0.827 153 F CA 0.428 58.370 58.000 -0.097 0.000 1.108 153 F CB -2.889 36.037 39.000 -0.123 0.000 1.252 153 F HN 0.290 nan 8.300 nan 0.000 0.483 154 N N 1.404 120.076 118.700 -0.046 0.000 2.503 154 N HA 0.360 5.099 4.740 -0.002 0.000 0.267 154 N C -2.499 172.878 175.510 -0.222 0.000 1.214 154 N CA -1.472 51.507 53.050 -0.118 0.000 0.959 154 N CB 0.501 38.923 38.487 -0.108 0.000 1.142 154 N HN -0.165 nan 8.380 nan 0.000 0.455 155 P HA 0.020 nan 4.420 nan 0.000 0.271 155 P C -1.048 175.795 177.300 -0.761 0.000 1.220 155 P CA 0.054 62.740 63.100 -0.690 0.000 0.768 155 P CB 0.467 31.423 31.700 -1.240 0.000 0.848 156 D N 2.586 122.693 120.400 -0.488 0.000 2.468 156 D HA 0.083 4.722 4.640 -0.002 0.000 0.218 156 D C 0.218 176.419 176.300 -0.165 0.000 1.155 156 D CA -0.335 53.509 54.000 -0.259 0.000 0.924 156 D CB -0.107 40.625 40.800 -0.113 0.000 1.029 156 D HN 0.306 nan 8.370 nan 0.000 0.515 157 W N 2.407 123.783 121.300 0.126 0.000 2.467 157 W HA -0.014 4.646 4.660 -0.001 0.000 0.275 157 W C 2.554 179.253 176.519 0.301 0.000 1.239 157 W CA 0.575 58.076 57.345 0.261 0.000 1.266 157 W CB -0.143 29.497 29.460 0.299 0.000 1.112 157 W HN 0.406 nan 8.180 nan 0.000 0.576 158 R N 0.873 121.594 120.500 0.368 0.000 2.193 158 R HA -0.158 4.182 4.340 -0.002 0.000 0.229 158 R C 1.797 178.222 176.300 0.209 0.000 1.110 158 R CA 1.943 58.208 56.100 0.276 0.000 0.988 158 R CB -1.861 28.542 30.300 0.171 0.000 0.871 158 R HN 0.384 nan 8.270 nan 0.000 0.458 159 S N 0.171 115.963 115.700 0.153 0.000 2.447 159 S HA 0.097 4.566 4.470 -0.002 0.000 0.233 159 S C 0.928 175.566 174.600 0.062 0.000 1.006 159 S CA 0.309 58.562 58.200 0.088 0.000 0.957 159 S CB -0.136 63.094 63.200 0.050 0.000 0.773 159 S HN 0.430 nan 8.310 nan 0.000 0.507 160 I N 3.945 124.560 120.570 0.075 0.000 2.352 160 I HA 0.230 4.399 4.170 -0.002 0.000 0.290 160 I C 0.925 176.991 176.117 -0.085 0.000 1.036 160 I CA -0.341 60.858 61.300 -0.169 0.000 1.336 160 I CB 0.408 38.029 38.000 -0.632 0.000 1.407 160 I HN 0.319 nan 8.210 nan 0.000 0.497 161 S N 4.700 120.317 115.700 -0.138 0.000 2.589 161 S HA 0.135 4.604 4.470 -0.002 0.000 0.265 161 S C 0.963 175.580 174.600 0.029 0.000 1.342 161 S CA -0.431 57.759 58.200 -0.016 0.000 1.005 161 S CB 1.210 64.384 63.200 -0.044 0.000 0.909 161 S HN 0.610 nan 8.310 nan 0.000 0.555 162 E N 0.368 120.651 120.200 0.138 0.000 2.110 162 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 162 E C 1.938 178.565 176.600 0.045 0.000 0.988 162 E CA 1.077 57.583 56.400 0.176 0.000 0.804 162 E CB -0.087 29.726 29.700 0.187 0.000 0.745 162 E HN 0.769 nan 8.360 nan 0.000 0.458 163 E N 0.912 121.106 120.200 -0.009 0.000 2.077 163 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 163 E C 2.119 178.635 176.600 -0.140 0.000 0.989 163 E CA 0.944 57.315 56.400 -0.049 0.000 0.800 163 E CB 0.125 29.799 29.700 -0.043 0.000 0.746 163 E HN 0.110 nan 8.360 nan 0.000 0.452 164 V N -0.285 119.469 119.914 -0.267 0.000 2.379 164 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 164 V C 2.086 177.908 176.094 -0.453 0.000 1.044 164 V CA 1.775 63.784 62.300 -0.485 0.000 1.036 164 V CB -0.758 30.578 31.823 -0.812 0.000 0.664 164 V HN 0.358 nan 8.190 nan 0.000 0.453 165 W N 0.512 121.548 121.300 -0.441 0.000 2.342 165 W HA -0.175 4.484 4.660 -0.002 0.000 0.297 165 W C 2.518 178.704 176.519 -0.556 0.000 1.213 165 W CA 1.177 58.111 57.345 -0.686 0.000 1.251 165 W CB -0.194 28.450 29.460 -1.359 0.000 1.136 165 W HN 0.114 nan 8.180 nan 0.000 0.526 166 K N 0.321 120.650 120.400 -0.118 0.000 2.280 166 K HA -0.135 4.184 4.320 -0.002 0.000 0.202 166 K C 1.552 178.170 176.600 0.030 0.000 1.047 166 K CA 1.127 57.442 56.287 0.046 0.000 0.942 166 K CB -0.187 32.360 32.500 0.079 0.000 0.739 166 K HN 0.317 nan 8.250 nan 0.000 0.457 167 R N -0.203 120.273 120.500 -0.041 0.000 2.577 167 R HA 0.153 4.492 4.340 -0.002 0.000 0.344 167 R C -0.537 175.729 176.300 -0.057 0.000 1.037 167 R CA -0.183 55.893 56.100 -0.040 0.000 1.102 167 R CB 0.228 30.493 30.300 -0.059 0.000 1.313 167 R HN -0.235 nan 8.270 nan 0.000 0.561 168 T N 2.180 116.711 114.554 -0.039 0.000 2.761 168 T HA 0.192 4.541 4.350 -0.002 0.000 0.296 168 T C 0.602 175.343 174.700 0.068 0.000 0.934 168 T CA -0.417 61.654 62.100 -0.049 0.000 1.091 168 T CB 1.444 70.260 68.868 -0.086 0.000 0.896 168 T HN 0.061 nan 8.240 nan 0.000 0.515 169 K N 2.272 122.669 120.400 -0.005 0.000 2.308 169 K HA 0.334 4.653 4.320 -0.002 0.000 0.197 169 K C 0.356 176.977 176.600 0.035 0.000 1.049 169 K CA 0.221 56.518 56.287 0.018 0.000 0.991 169 K CB 0.413 32.877 32.500 -0.060 0.000 0.836 169 K HN 0.495 nan 8.250 nan 0.000 0.500 170 L N -0.120 121.065 121.223 -0.063 0.000 2.506 170 L HA 0.394 4.733 4.340 -0.002 0.000 0.257 170 L C -1.741 174.943 176.870 -0.311 0.000 0.964 170 L CA -0.777 53.980 54.840 -0.138 0.000 0.836 170 L CB 2.316 44.219 42.059 -0.259 0.000 1.384 170 L HN -0.329 nan 8.230 nan 0.000 0.410 171 V N 3.538 123.253 119.914 -0.332 0.000 2.540 171 V HA 0.488 4.607 4.120 -0.002 0.000 0.302 171 V C -0.749 175.178 176.094 -0.279 0.000 1.035 171 V CA -0.379 61.716 62.300 -0.342 0.000 0.873 171 V CB 1.765 33.272 31.823 -0.527 0.000 0.992 171 V HN 0.476 nan 8.190 nan 0.000 0.428 172 F N 3.451 123.338 119.950 -0.105 0.000 2.394 172 F HA 0.619 5.146 4.527 -0.001 0.000 0.340 172 F C 0.259 176.039 175.800 -0.035 0.000 1.105 172 F CA -0.443 57.436 58.000 -0.202 0.000 1.124 172 F CB 1.664 40.281 39.000 -0.638 0.000 1.145 172 F HN 0.138 nan 8.300 nan 0.000 0.505 173 V N 2.629 122.673 119.914 0.216 0.000 2.604 173 V HA 0.355 4.474 4.120 -0.002 0.000 0.305 173 V C -0.919 175.284 176.094 0.181 0.000 1.043 173 V CA -0.911 61.493 62.300 0.173 0.000 0.888 173 V CB 1.940 33.826 31.823 0.104 0.000 0.995 173 V HN 0.904 nan 8.190 nan 0.000 0.429 174 C N 4.362 123.753 119.300 0.153 0.000 2.293 174 C HA 0.803 5.262 4.460 -0.002 0.000 0.323 174 C C 0.057 175.115 174.990 0.114 0.000 1.240 174 C CA -0.084 59.041 59.018 0.178 0.000 1.497 174 C CB -0.016 27.854 27.740 0.217 0.000 2.171 174 C HN 0.927 nan 8.230 nan 0.000 0.465 175 S N 7.325 123.124 115.700 0.166 0.000 2.706 175 S HA 0.569 5.038 4.470 -0.002 0.000 0.270 175 S C -2.967 171.750 174.600 0.195 0.000 1.163 175 S CA -0.590 57.703 58.200 0.155 0.000 1.042 175 S CB 1.418 64.745 63.200 0.211 0.000 1.079 175 S HN 0.660 nan 8.310 nan 0.000 0.474 176 P HA 0.115 nan 4.420 nan 0.000 0.269 176 P C -0.555 176.722 177.300 -0.037 0.000 1.209 176 P CA -0.255 62.872 63.100 0.044 0.000 0.776 176 P CB 0.381 32.087 31.700 0.010 0.000 0.876 177 N N 2.862 121.492 118.700 -0.118 0.000 2.520 177 N HA 0.019 4.758 4.740 -0.002 0.000 0.273 177 N C -0.537 174.752 175.510 -0.368 0.000 1.155 177 N CA -0.081 52.854 53.050 -0.193 0.000 0.967 177 N CB 0.189 38.550 38.487 -0.210 0.000 1.092 177 N HN 0.272 nan 8.380 nan 0.000 0.457 178 N N 4.175 122.637 118.700 -0.396 0.000 2.457 178 N HA 0.292 5.031 4.740 -0.002 0.000 0.250 178 N C -2.034 173.125 175.510 -0.585 0.000 0.982 178 N CA -2.009 50.694 53.050 -0.577 0.000 0.941 178 N CB 1.367 39.568 38.487 -0.477 0.000 1.120 178 N HN 0.427 nan 8.380 nan 0.000 0.505 179 P HA 0.092 nan 4.420 nan 0.000 0.272 179 P C 0.589 177.361 177.300 -0.880 0.000 1.276 179 P CA 0.207 62.722 63.100 -0.976 0.000 0.871 179 P CB 0.366 31.379 31.700 -1.146 0.000 1.313 180 S N -0.720 114.414 115.700 -0.944 0.000 2.522 180 S HA 0.204 4.673 4.470 -0.002 0.000 0.227 180 S C 1.833 176.179 174.600 -0.423 0.000 0.986 180 S CA 0.955 58.593 58.200 -0.936 0.000 0.929 180 S CB -1.426 61.178 63.200 -0.993 0.000 0.769 180 S HN 0.256 nan 8.310 nan 0.000 0.529 181 G N 0.841 109.468 108.800 -0.289 0.000 2.184 181 G HA2 -0.308 3.652 3.960 -0.002 0.000 0.264 181 G HA3 -0.308 3.652 3.960 -0.002 0.000 0.264 181 G C 0.217 175.069 174.900 -0.081 0.000 0.975 181 G CA 0.449 45.465 45.100 -0.141 0.000 0.642 181 G HN 1.005 nan 8.290 nan 0.000 0.536 182 S N -0.370 115.277 115.700 -0.088 0.000 2.549 182 S HA 0.483 4.952 4.470 -0.002 0.000 0.283 182 S C 0.488 175.089 174.600 0.001 0.000 1.320 182 S CA 0.056 58.256 58.200 0.001 0.000 1.058 182 S CB 1.043 64.266 63.200 0.038 0.000 0.882 182 S HN 0.869 nan 8.310 nan 0.000 0.498 183 V N 6.669 126.604 119.914 0.036 0.000 2.347 183 V HA 0.329 4.449 4.120 -0.002 0.000 0.280 183 V C 0.084 176.208 176.094 0.051 0.000 1.021 183 V CA -0.871 61.466 62.300 0.061 0.000 0.847 183 V CB 1.172 33.045 31.823 0.082 0.000 0.990 183 V HN 0.845 nan 8.190 nan 0.000 0.444 184 L N 6.530 127.764 121.223 0.018 0.000 2.513 184 L HA 0.214 4.553 4.340 -0.002 0.000 0.272 184 L C 0.400 177.295 176.870 0.041 0.000 1.187 184 L CA 0.429 55.207 54.840 -0.104 0.000 0.895 184 L CB 0.239 42.022 42.059 -0.461 0.000 1.147 184 L HN 0.860 nan 8.230 nan 0.000 0.483 185 D N 2.990 123.412 120.400 0.036 0.000 2.529 185 D HA 0.126 4.765 4.640 -0.002 0.000 0.273 185 D C 1.164 177.585 176.300 0.201 0.000 1.197 185 D CA -0.418 53.661 54.000 0.132 0.000 1.070 185 D CB 0.317 41.166 40.800 0.081 0.000 1.134 185 D HN 0.445 nan 8.370 nan 0.000 0.590 186 L N -0.775 120.561 121.223 0.188 0.000 2.046 186 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 186 L C 1.829 178.791 176.870 0.155 0.000 1.077 186 L CA 1.714 56.674 54.840 0.201 0.000 0.747 186 L CB -0.423 41.719 42.059 0.138 0.000 0.896 186 L HN 0.465 nan 8.230 nan 0.000 0.432 187 D N -0.487 119.972 120.400 0.098 0.000 2.117 187 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 187 D C 2.101 178.429 176.300 0.047 0.000 0.987 187 D CA 1.358 55.399 54.000 0.069 0.000 0.829 187 D CB -0.044 40.786 40.800 0.050 0.000 0.961 187 D HN 0.284 nan 8.370 nan 0.000 0.460 188 G N -0.704 108.102 108.800 0.009 0.000 2.402 188 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 188 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 188 G C 1.295 176.094 174.900 -0.168 0.000 1.162 188 G CA 0.372 45.435 45.100 -0.063 0.000 0.777 188 G HN 0.333 nan 8.290 nan 0.000 0.539 189 W N 0.716 121.932 121.300 -0.140 0.000 2.358 189 W HA 0.044 4.703 4.660 -0.001 0.000 0.303 189 W C 2.766 178.940 176.519 -0.575 0.000 1.208 189 W CA 1.192 58.255 57.345 -0.470 0.000 1.274 189 W CB 0.095 29.291 29.460 -0.440 0.000 1.138 189 W HN 0.168 nan 8.180 nan 0.000 0.515 190 K N 1.077 121.504 120.400 0.045 0.000 2.063 190 K HA -0.270 4.049 4.320 -0.002 0.000 0.208 190 K C 1.908 178.536 176.600 0.048 0.000 1.048 190 K CA 2.014 58.378 56.287 0.129 0.000 0.928 190 K CB -0.343 32.239 32.500 0.136 0.000 0.713 190 K HN 0.145 nan 8.250 nan 0.000 0.442 191 E N -0.150 120.050 120.200 0.000 0.000 2.085 191 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 191 E C 1.886 178.402 176.600 -0.140 0.000 0.994 191 E CA 1.332 57.720 56.400 -0.019 0.000 0.801 191 E CB -0.023 29.719 29.700 0.069 0.000 0.743 191 E HN 0.229 nan 8.360 nan 0.000 0.453 192 V N 0.000 119.777 119.914 -0.228 0.000 2.453 192 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 192 V C 1.736 177.799 176.094 -0.052 0.000 1.048 192 V CA 1.367 63.462 62.300 -0.340 0.000 1.049 192 V CB -0.487 31.092 31.823 -0.408 0.000 0.672 192 V HN 0.303 nan 8.190 nan 0.000 0.457 193 F N 0.807 120.775 119.950 0.030 0.000 2.171 193 F HA -0.104 4.423 4.527 -0.001 0.000 0.300 193 F C 2.312 178.037 175.800 -0.125 0.000 1.090 193 F CA 1.485 59.470 58.000 -0.025 0.000 1.293 193 F CB -1.180 37.834 39.000 0.024 0.000 1.013 193 F HN 0.276 nan 8.300 nan 0.000 0.486 194 D N 0.164 120.602 120.400 0.065 0.000 2.117 194 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 194 D C 2.531 178.729 176.300 -0.170 0.000 0.987 194 D CA 0.952 54.917 54.000 -0.058 0.000 0.829 194 D CB -0.545 40.223 40.800 -0.053 0.000 0.961 194 D HN 0.222 nan 8.370 nan 0.000 0.460 195 L N 0.482 121.587 121.223 -0.197 0.000 2.083 195 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 195 L C 2.589 179.260 176.870 -0.331 0.000 1.083 195 L CA 1.033 55.717 54.840 -0.261 0.000 0.752 195 L CB -0.306 41.531 42.059 -0.371 0.000 0.899 195 L HN 0.056 nan 8.230 nan 0.000 0.433 196 Q N -0.019 119.488 119.800 -0.489 0.000 2.079 196 Q HA -0.227 4.112 4.340 -0.002 0.000 0.200 196 Q C 1.635 177.314 176.000 -0.535 0.000 0.974 196 Q CA 1.703 56.925 55.803 -0.969 0.000 0.840 196 Q CB 0.108 28.456 28.738 -0.651 0.000 0.898 196 Q HN 0.441 nan 8.270 nan 0.000 0.430 197 D N 0.421 120.623 120.400 -0.330 0.000 2.144 197 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 197 D C 1.611 177.730 176.300 -0.303 0.000 0.984 197 D CA 1.130 54.972 54.000 -0.263 0.000 0.834 197 D CB -0.054 40.631 40.800 -0.191 0.000 0.955 197 D HN 0.255 nan 8.370 nan 0.000 0.465 198 K N -0.913 119.247 120.400 -0.399 0.000 2.103 198 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 198 K C 1.148 177.386 176.600 -0.604 0.000 1.052 198 K CA 1.041 56.976 56.287 -0.586 0.000 0.945 198 K CB 0.145 32.116 32.500 -0.882 0.000 0.722 198 K HN 0.147 nan 8.250 nan 0.000 0.443 199 Y N -1.851 118.317 120.300 -0.220 0.000 2.423 199 Y HA 0.276 4.825 4.550 -0.002 0.000 0.257 199 Y C 1.131 176.961 175.900 -0.118 0.000 1.087 199 Y CA 0.105 58.150 58.100 -0.091 0.000 1.258 199 Y CB 1.398 39.915 38.460 0.096 0.000 1.237 199 Y HN 0.228 nan 8.280 nan 0.000 0.517 200 G N 0.922 109.595 108.800 -0.212 0.000 2.143 200 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.249 200 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.249 200 G C 0.152 174.975 174.900 -0.129 0.000 0.981 200 G CA 0.133 45.118 45.100 -0.191 0.000 0.665 200 G HN 0.310 nan 8.290 nan 0.000 0.528 201 F N -0.191 119.791 119.950 0.053 0.000 2.485 201 F HA 0.719 5.245 4.527 -0.001 0.000 0.327 201 F C 0.820 176.633 175.800 0.022 0.000 1.203 201 F CA -1.993 56.026 58.000 0.033 0.000 1.295 201 F CB 0.401 39.433 39.000 0.054 0.000 1.191 201 F HN 0.071 nan 8.300 nan 0.000 0.588 202 I N 1.919 122.666 120.570 0.296 0.000 2.519 202 I HA 0.227 4.396 4.170 -0.002 0.000 0.287 202 I C -0.117 176.193 176.117 0.322 0.000 1.047 202 I CA -0.301 61.139 61.300 0.233 0.000 1.381 202 I CB 0.971 39.096 38.000 0.209 0.000 1.417 202 I HN 0.473 nan 8.210 nan 0.000 0.540 203 I N 5.265 126.002 120.570 0.277 0.000 2.336 203 I HA 0.434 4.603 4.170 -0.002 0.000 0.292 203 I C 0.053 176.288 176.117 0.197 0.000 0.991 203 I CA -0.263 61.201 61.300 0.273 0.000 1.227 203 I CB 1.476 39.717 38.000 0.402 0.000 1.366 203 I HN 0.588 nan 8.210 nan 0.000 0.466 204 A N 4.718 127.613 122.820 0.125 0.000 2.267 204 A HA 0.587 4.906 4.320 -0.002 0.000 0.315 204 A C -0.316 177.448 177.584 0.299 0.000 1.297 204 A CA -0.397 51.770 52.037 0.217 0.000 0.865 204 A CB 1.100 20.083 19.000 -0.027 0.000 1.165 204 A HN 0.568 nan 8.150 nan 0.000 0.513 205 S N 2.053 117.999 115.700 0.410 0.000 2.438 205 S HA 0.338 4.807 4.470 -0.002 0.000 0.316 205 S C -0.902 173.932 174.600 0.391 0.000 1.084 205 S CA -0.527 57.918 58.200 0.409 0.000 1.107 205 S CB 0.524 63.999 63.200 0.459 0.000 0.981 205 S HN 0.683 nan 8.310 nan 0.000 0.466 206 D N 3.949 124.540 120.400 0.318 0.000 2.411 206 D HA 0.187 4.826 4.640 -0.002 0.000 0.225 206 D C 0.157 176.604 176.300 0.245 0.000 1.156 206 D CA -0.106 54.062 54.000 0.280 0.000 0.874 206 D CB 0.665 41.629 40.800 0.272 0.000 1.034 206 D HN 0.661 nan 8.370 nan 0.000 0.502 207 E N 2.404 122.737 120.200 0.222 0.000 2.685 207 E HA 0.091 4.440 4.350 -0.002 0.000 0.208 207 E C 1.123 177.815 176.600 0.153 0.000 0.996 207 E CA -0.202 56.326 56.400 0.214 0.000 1.054 207 E CB 0.124 29.963 29.700 0.232 0.000 1.075 207 E HN 0.499 nan 8.360 nan 0.000 0.460 208 C N 0.183 119.514 119.300 0.053 0.000 2.422 208 C HA -0.116 4.343 4.460 -0.002 0.000 0.286 208 C C 1.488 176.315 174.990 -0.272 0.000 1.412 208 C CA 0.600 59.542 59.018 -0.127 0.000 1.786 208 C CB -1.156 26.422 27.740 -0.269 0.000 1.835 208 C HN 0.514 nan 8.230 nan 0.000 0.533 209 Y N 1.032 121.318 120.300 -0.022 0.000 2.493 209 Y HA 0.036 4.585 4.550 -0.001 0.000 0.275 209 Y C 2.369 178.279 175.900 0.016 0.000 1.183 209 Y CA 0.530 58.578 58.100 -0.088 0.000 1.258 209 Y CB -0.441 37.903 38.460 -0.193 0.000 1.108 209 Y HN 0.391 nan 8.280 nan 0.000 0.521 210 S N -0.618 115.219 115.700 0.229 0.000 2.419 210 S HA -0.169 4.300 4.470 -0.002 0.000 0.235 210 S C 1.349 176.164 174.600 0.359 0.000 1.019 210 S CA 1.380 59.762 58.200 0.303 0.000 0.982 210 S CB -0.034 63.419 63.200 0.421 0.000 0.789 210 S HN 0.327 nan 8.310 nan 0.000 0.490 211 E N 0.693 121.073 120.200 0.301 0.000 2.474 211 E HA 0.253 4.602 4.350 -0.002 0.000 0.195 211 E C -0.203 176.400 176.600 0.005 0.000 1.039 211 E CA -0.010 56.556 56.400 0.276 0.000 0.881 211 E CB 0.107 29.934 29.700 0.211 0.000 0.970 211 E HN 0.511 nan 8.360 nan 0.000 0.486 212 I N 2.512 123.085 120.570 0.005 0.000 2.313 212 I HA 0.197 4.366 4.170 -0.002 0.000 0.286 212 I C -0.333 175.579 176.117 -0.341 0.000 1.091 212 I CA -0.837 60.335 61.300 -0.214 0.000 1.216 212 I CB -1.234 36.624 38.000 -0.237 0.000 1.434 212 I HN -0.097 nan 8.210 nan 0.000 0.487 213 Y N 3.644 123.649 120.300 -0.493 0.000 2.705 213 Y HA 0.776 5.325 4.550 -0.002 0.000 0.332 213 Y C -1.718 173.717 175.900 -0.776 0.000 1.221 213 Y CA -1.982 55.664 58.100 -0.757 0.000 1.059 213 Y CB 1.011 39.286 38.460 -0.309 0.000 1.298 213 Y HN 0.026 nan 8.280 nan 0.000 0.459 214 F N 0.715 120.813 119.950 0.247 0.000 2.522 214 F HA 0.423 4.949 4.527 -0.001 0.000 0.324 214 F C -0.093 175.828 175.800 0.202 0.000 1.077 214 F CA -1.296 56.783 58.000 0.132 0.000 0.944 214 F CB 1.288 40.306 39.000 0.030 0.000 1.175 214 F HN 0.676 nan 8.300 nan 0.000 0.468 215 D N 1.772 122.367 120.400 0.325 0.000 2.701 215 D HA -0.193 4.446 4.640 -0.002 0.000 0.235 215 D C 1.389 177.815 176.300 0.211 0.000 1.155 215 D CA 1.501 55.637 54.000 0.227 0.000 0.649 215 D CB -0.951 39.963 40.800 0.189 0.000 1.050 215 D HN 1.121 nan 8.370 nan 0.000 0.425 216 G N 0.425 109.391 108.800 0.277 0.000 2.168 216 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.263 216 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.263 216 G C 0.324 175.268 174.900 0.074 0.000 0.977 216 G CA 0.424 45.653 45.100 0.216 0.000 0.659 216 G HN 0.538 nan 8.290 nan 0.000 0.533 217 N N 1.121 119.871 118.700 0.084 0.000 2.807 217 N HA 0.243 4.982 4.740 -0.002 0.000 0.259 217 N C 0.391 175.709 175.510 -0.320 0.000 1.149 217 N CA -0.031 52.995 53.050 -0.041 0.000 1.042 217 N CB -0.071 38.458 38.487 0.069 0.000 1.367 217 N HN 0.419 nan 8.380 nan 0.000 0.516 218 K N 2.670 122.750 120.400 -0.533 0.000 2.379 218 K HA 0.178 4.497 4.320 -0.002 0.000 0.284 218 K C -2.229 174.151 176.600 -0.367 0.000 1.044 218 K CA -1.354 54.421 56.287 -0.854 0.000 0.974 218 K CB 0.327 32.462 32.500 -0.608 0.000 0.962 218 K HN 0.379 nan 8.250 nan 0.000 0.474 219 P HA -0.036 nan 4.420 nan 0.000 0.267 219 P C -0.490 176.869 177.300 0.097 0.000 1.205 219 P CA -0.478 62.615 63.100 -0.011 0.000 0.765 219 P CB 0.360 32.104 31.700 0.074 0.000 0.828 220 L N 3.678 124.977 121.223 0.127 0.000 2.525 220 L HA 0.361 4.700 4.340 -0.002 0.000 0.278 220 L C 0.679 177.669 176.870 0.201 0.000 1.218 220 L CA 0.893 55.833 54.840 0.167 0.000 0.878 220 L CB -0.354 41.808 42.059 0.172 0.000 1.127 220 L HN 0.486 nan 8.230 nan 0.000 0.492 221 G N 2.892 111.734 108.800 0.071 0.000 2.471 221 G HA2 0.384 4.343 3.960 -0.002 0.000 0.332 221 G HA3 0.384 4.343 3.960 -0.002 0.000 0.332 221 G C 0.883 175.553 174.900 -0.384 0.000 1.176 221 G CA -0.114 44.911 45.100 -0.125 0.000 0.949 221 G HN 1.175 nan 8.290 nan 0.000 0.488 222 C N 0.072 119.091 119.300 -0.469 0.000 2.446 222 C HA 0.020 4.479 4.460 -0.002 0.000 0.277 222 C C 2.548 177.184 174.990 -0.589 0.000 1.275 222 C CA 0.522 58.953 59.018 -0.978 0.000 1.727 222 C CB -1.454 25.829 27.740 -0.763 0.000 2.010 222 C HN 0.555 nan 8.230 nan 0.000 0.486 223 L N 0.834 121.804 121.223 -0.420 0.000 2.093 223 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 223 L C 3.162 179.849 176.870 -0.305 0.000 1.085 223 L CA 2.021 56.668 54.840 -0.322 0.000 0.755 223 L CB -0.977 40.917 42.059 -0.274 0.000 0.904 223 L HN 0.521 nan 8.230 nan 0.000 0.435 224 Q N 0.399 119.977 119.800 -0.370 0.000 2.084 224 Q HA -0.236 4.103 4.340 -0.002 0.000 0.202 224 Q C 2.314 178.214 176.000 -0.167 0.000 0.978 224 Q CA 1.923 57.588 55.803 -0.230 0.000 0.844 224 Q CB -0.074 28.557 28.738 -0.178 0.000 0.898 224 Q HN 0.494 nan 8.270 nan 0.000 0.426 225 A N 0.814 123.487 122.820 -0.244 0.000 1.908 225 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 225 A C 2.308 179.895 177.584 0.005 0.000 1.181 225 A CA 1.837 53.787 52.037 -0.144 0.000 0.627 225 A CB -1.117 17.599 19.000 -0.473 0.000 0.818 225 A HN 0.585 nan 8.150 nan 0.000 0.445 226 A N -0.154 122.618 122.820 -0.081 0.000 1.883 226 A HA 0.111 4.430 4.320 -0.002 0.000 0.217 226 A C 2.537 180.021 177.584 -0.166 0.000 1.186 226 A CA 2.344 54.248 52.037 -0.221 0.000 0.624 226 A CB -1.106 17.667 19.000 -0.378 0.000 0.822 226 A HN 1.118 nan 8.150 nan 0.000 0.444 227 A N -0.782 121.954 122.820 -0.139 0.000 1.902 227 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 227 A C 2.108 179.654 177.584 -0.064 0.000 1.181 227 A CA 1.671 53.646 52.037 -0.103 0.000 0.623 227 A CB -0.633 18.310 19.000 -0.095 0.000 0.818 227 A HN 0.657 nan 8.150 nan 0.000 0.443 228 Q N -0.794 118.981 119.800 -0.041 0.000 2.226 228 Q HA -0.015 4.324 4.340 -0.002 0.000 0.204 228 Q C 1.301 177.305 176.000 0.005 0.000 0.975 228 Q CA 1.036 56.834 55.803 -0.009 0.000 0.866 228 Q CB -0.192 28.553 28.738 0.012 0.000 0.915 228 Q HN 0.658 nan 8.270 nan 0.000 0.440 229 L N -0.882 120.346 121.223 0.010 0.000 2.667 229 L HA 0.245 4.584 4.340 -0.002 0.000 0.232 229 L C 0.868 177.717 176.870 -0.034 0.000 1.138 229 L CA 0.037 54.890 54.840 0.022 0.000 0.921 229 L CB 0.280 42.403 42.059 0.106 0.000 1.180 229 L HN 0.274 nan 8.230 nan 0.000 0.487 230 G N 1.433 110.195 108.800 -0.062 0.000 2.249 230 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.273 230 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.273 230 G C 0.287 175.113 174.900 -0.123 0.000 1.036 230 G CA 0.299 45.350 45.100 -0.081 0.000 0.824 230 G HN 0.431 nan 8.290 nan 0.000 0.504 231 R N 0.254 120.643 120.500 -0.185 0.000 2.474 231 R HA 0.602 4.941 4.340 -0.002 0.000 0.295 231 R C 1.220 177.361 176.300 -0.266 0.000 0.980 231 R CA 0.121 56.058 56.100 -0.271 0.000 0.934 231 R CB 0.822 30.835 30.300 -0.479 0.000 1.101 231 R HN 0.488 nan 8.270 nan 0.000 0.469 232 S N 2.652 118.212 115.700 -0.233 0.000 2.596 232 S HA 0.090 4.559 4.470 -0.002 0.000 0.260 232 S C 0.606 175.065 174.600 -0.235 0.000 1.336 232 S CA -0.326 57.755 58.200 -0.197 0.000 0.993 232 S CB 0.927 64.035 63.200 -0.153 0.000 0.923 232 S HN 0.776 nan 8.310 nan 0.000 0.567 233 R N -0.023 120.370 120.500 -0.178 0.000 2.356 233 R HA 0.156 4.495 4.340 -0.002 0.000 0.234 233 R C 0.510 176.731 176.300 -0.132 0.000 0.929 233 R CA -0.092 55.909 56.100 -0.165 0.000 1.084 233 R CB -0.188 30.034 30.300 -0.130 0.000 1.105 233 R HN 0.702 nan 8.270 nan 0.000 0.515 234 Q N 1.990 121.710 119.800 -0.134 0.000 2.263 234 Q HA -0.095 4.244 4.340 -0.002 0.000 0.289 234 Q C -0.362 175.586 176.000 -0.087 0.000 1.061 234 Q CA 0.784 56.526 55.803 -0.101 0.000 0.927 234 Q CB 0.314 28.988 28.738 -0.106 0.000 1.154 234 Q HN 0.074 nan 8.270 nan 0.000 0.378 235 K N 2.039 122.412 120.400 -0.045 0.000 3.160 235 K HA -0.196 4.123 4.320 -0.002 0.000 0.280 235 K C -0.981 175.633 176.600 0.022 0.000 1.154 235 K CA 0.474 56.759 56.287 -0.004 0.000 0.822 235 K CB -1.404 31.083 32.500 -0.022 0.000 1.239 235 K HN 0.595 nan 8.250 nan 0.000 0.489 236 L N 1.280 122.495 121.223 -0.014 0.000 2.341 236 L HA 0.617 4.956 4.340 -0.002 0.000 0.278 236 L C 0.160 177.001 176.870 -0.048 0.000 1.005 236 L CA -0.879 53.965 54.840 0.006 0.000 0.818 236 L CB 1.279 43.315 42.059 -0.038 0.000 1.259 236 L HN 0.024 nan 8.230 nan 0.000 0.418 240 T N 0.825 115.320 114.554 -0.099 0.000 2.778 240 T HA 0.858 5.207 4.350 -0.002 0.000 0.293 240 T C -1.622 173.033 174.700 -0.075 0.000 1.144 240 T CA -0.488 61.535 62.100 -0.128 0.000 1.010 240 T CB 2.052 70.770 68.868 -0.251 0.000 1.325 240 T HN 0.748 nan 8.240 nan 0.000 0.515 241 S N 0.007 115.713 115.700 0.010 0.000 2.547 241 S HA 0.497 4.966 4.470 -0.002 0.000 0.270 241 S C 0.114 174.688 174.600 -0.044 0.000 1.150 241 S CA -0.664 57.561 58.200 0.041 0.000 0.850 241 S CB 1.222 64.416 63.200 -0.010 0.000 1.118 241 S HN 0.639 nan 8.310 nan 0.000 0.461 242 L N 2.133 123.278 121.223 -0.130 0.000 2.554 242 L HA 0.170 4.509 4.340 -0.002 0.000 0.226 242 L C 1.216 177.978 176.870 -0.181 0.000 1.137 242 L CA 0.196 54.838 54.840 -0.331 0.000 0.863 242 L CB -0.219 41.598 42.059 -0.404 0.000 0.985 242 L HN 0.489 nan 8.230 nan 0.000 0.451 246 S N 1.193 116.900 115.700 0.012 0.000 2.701 246 S HA 0.226 4.695 4.470 -0.002 0.000 0.242 246 S C -0.315 174.312 174.600 0.046 0.000 1.025 246 S CA -0.191 58.072 58.200 0.104 0.000 1.016 246 S CB 0.829 64.035 63.200 0.010 0.000 0.977 246 S HN 0.407 nan 8.310 nan 0.000 0.546 247 N N 1.315 120.048 118.700 0.055 0.000 2.735 247 N HA -0.118 4.621 4.740 -0.002 0.000 0.248 247 N C -0.100 175.407 175.510 -0.005 0.000 1.083 247 N CA 1.067 54.145 53.050 0.047 0.000 0.703 247 N CB -1.646 36.892 38.487 0.085 0.000 1.005 247 N HN 0.519 nan 8.380 nan 0.000 0.550 248 V N -3.154 116.740 119.914 -0.032 0.000 2.666 248 V HA 0.302 4.421 4.120 -0.002 0.000 0.306 248 V C -1.327 174.747 176.094 -0.033 0.000 1.156 248 V CA -0.995 61.277 62.300 -0.047 0.000 1.274 248 V CB 1.344 33.117 31.823 -0.084 0.000 1.536 248 V HN -0.138 nan 8.190 nan 0.000 0.640 249 P HA -0.076 nan 4.420 nan 0.000 0.219 249 P C 1.656 178.956 177.300 0.000 0.000 1.146 249 P CA 2.031 65.130 63.100 -0.001 0.000 0.808 249 P CB 0.092 31.800 31.700 0.014 0.000 0.779 250 G N -0.173 108.623 108.800 -0.006 0.000 2.572 250 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 250 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 250 G C 1.388 176.283 174.900 -0.008 0.000 1.133 250 G CA 0.014 45.110 45.100 -0.006 0.000 0.791 250 G HN 0.224 nan 8.290 nan 0.000 0.538 251 L N 0.201 121.414 121.223 -0.016 0.000 2.291 251 L HA 0.186 4.525 4.340 -0.002 0.000 0.214 251 L C 0.925 177.798 176.870 0.005 0.000 1.120 251 L CA 0.444 55.275 54.840 -0.016 0.000 0.799 251 L CB -0.101 41.935 42.059 -0.037 0.000 0.925 251 L HN 0.117 nan 8.230 nan 0.000 0.446 252 R N 0.246 120.755 120.500 0.015 0.000 3.084 252 R HA -0.147 4.193 4.340 -0.002 0.000 0.258 252 R C -0.263 176.075 176.300 0.063 0.000 0.914 252 R CA 0.944 57.069 56.100 0.042 0.000 0.646 252 R CB -3.128 27.199 30.300 0.044 0.000 1.330 252 R HN 0.416 nan 8.270 nan 0.000 0.465 253 S N -1.100 114.640 115.700 0.066 0.000 2.572 253 S HA 0.833 5.302 4.470 -0.002 0.000 0.274 253 S C -0.009 174.685 174.600 0.158 0.000 1.150 253 S CA 0.275 58.541 58.200 0.110 0.000 0.944 253 S CB 2.022 65.270 63.200 0.080 0.000 1.071 253 S HN 0.822 nan 8.310 nan 0.000 0.479 254 G N 2.322 111.269 108.800 0.245 0.000 2.731 254 G HA2 0.803 4.762 3.960 -0.002 0.000 0.309 254 G HA3 0.803 4.762 3.960 -0.002 0.000 0.309 254 G C -1.593 173.536 174.900 0.382 0.000 1.273 254 G CA -0.407 44.878 45.100 0.309 0.000 0.798 254 G HN 1.244 nan 8.290 nan 0.000 0.509 255 F N -1.718 118.329 119.950 0.163 0.000 2.668 255 F HA 0.821 5.347 4.527 -0.001 0.000 0.309 255 F C -1.360 174.432 175.800 -0.014 0.000 1.117 255 F CA -1.504 56.519 58.000 0.039 0.000 0.951 255 F CB 1.717 40.670 39.000 -0.079 0.000 1.323 255 F HN 0.616 nan 8.300 nan 0.000 0.451 256 V N 1.833 121.828 119.914 0.135 0.000 2.628 256 V HA 0.959 5.078 4.120 -0.002 0.000 0.306 256 V C -0.984 175.133 176.094 0.040 0.000 1.045 256 V CA -0.142 62.054 62.300 -0.173 0.000 0.905 256 V CB 1.215 32.795 31.823 -0.405 0.000 0.997 256 V HN 1.549 nan 8.190 nan 0.000 0.436 257 A N 4.077 126.869 122.820 -0.045 0.000 2.515 257 A HA 1.040 5.359 4.320 -0.002 0.000 0.298 257 A C 0.044 177.578 177.584 -0.084 0.000 1.059 257 A CA 0.187 52.235 52.037 0.019 0.000 0.698 257 A CB 1.707 20.818 19.000 0.185 0.000 1.289 257 A HN 2.286 nan 8.150 nan 0.000 0.404 258 G N 0.270 109.023 108.800 -0.077 0.000 2.366 258 G HA2 0.307 4.266 3.960 -0.002 0.000 0.190 258 G HA3 0.307 4.266 3.960 -0.002 0.000 0.190 258 G C -1.046 173.808 174.900 -0.077 0.000 1.299 258 G CA -0.032 45.013 45.100 -0.093 0.000 1.056 258 G HN 1.017 nan 8.290 nan 0.000 0.468 259 D N 1.798 122.152 120.400 -0.076 0.000 2.661 259 D HA 0.315 4.954 4.640 -0.002 0.000 0.244 259 D C 1.688 177.973 176.300 -0.024 0.000 1.196 259 D CA 1.007 54.976 54.000 -0.050 0.000 0.881 259 D CB 0.964 41.741 40.800 -0.038 0.000 1.141 259 D HN 0.914 nan 8.370 nan 0.000 0.530 260 A N 5.289 128.096 122.820 -0.021 0.000 1.972 260 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 260 A C 1.945 179.541 177.584 0.022 0.000 1.169 260 A CA 1.040 53.076 52.037 -0.002 0.000 0.635 260 A CB -0.123 18.870 19.000 -0.012 0.000 0.810 260 A HN 0.589 nan 8.150 nan 0.000 0.446 261 E N 0.133 120.343 120.200 0.017 0.000 2.072 261 E HA -0.102 4.247 4.350 -0.002 0.000 0.191 261 E C 2.082 178.722 176.600 0.066 0.000 0.985 261 E CA 0.803 57.223 56.400 0.033 0.000 0.801 261 E CB -0.461 29.249 29.700 0.016 0.000 0.750 261 E HN 0.683 nan 8.360 nan 0.000 0.452 262 L N 0.406 121.672 121.223 0.072 0.000 2.046 262 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 262 L C 2.564 179.551 176.870 0.195 0.000 1.077 262 L CA 0.948 55.870 54.840 0.137 0.000 0.747 262 L CB -0.466 41.669 42.059 0.126 0.000 0.896 262 L HN 0.111 nan 8.230 nan 0.000 0.432 263 L N -0.303 121.006 121.223 0.143 0.000 2.217 263 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 263 L C 2.657 179.639 176.870 0.187 0.000 1.107 263 L CA 0.925 55.883 54.840 0.197 0.000 0.783 263 L CB -0.499 41.624 42.059 0.106 0.000 0.919 263 L HN 0.281 nan 8.230 nan 0.000 0.442 264 K N 0.572 121.050 120.400 0.130 0.000 2.032 264 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 264 K C 1.855 178.545 176.600 0.150 0.000 1.048 264 K CA 1.689 58.042 56.287 0.110 0.000 0.927 264 K CB 0.030 32.576 32.500 0.075 0.000 0.712 264 K HN 0.315 nan 8.250 nan 0.000 0.441 265 N N 0.113 118.919 118.700 0.176 0.000 2.216 265 N HA -0.131 4.608 4.740 -0.002 0.000 0.183 265 N C 1.659 177.359 175.510 0.316 0.000 1.017 265 N CA 0.754 53.923 53.050 0.199 0.000 0.861 265 N CB -0.328 38.246 38.487 0.145 0.000 0.986 265 N HN 0.156 nan 8.380 nan 0.000 0.428 266 F N 2.269 122.322 119.950 0.172 0.000 2.134 266 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 266 F C 2.117 178.061 175.800 0.240 0.000 1.097 266 F CA 0.514 58.650 58.000 0.227 0.000 1.264 266 F CB -0.705 38.461 39.000 0.276 0.000 1.001 266 F HN -0.070 nan 8.300 nan 0.000 0.479 267 L N 0.300 121.640 121.223 0.195 0.000 2.042 267 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 267 L C 2.187 179.126 176.870 0.116 0.000 1.076 267 L CA 1.807 56.686 54.840 0.065 0.000 0.749 267 L CB -1.045 41.052 42.059 0.063 0.000 0.893 267 L HN 0.207 nan 8.230 nan 0.000 0.432 268 L N -1.908 119.424 121.223 0.181 0.000 2.046 268 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 268 L C 2.533 179.581 176.870 0.297 0.000 1.077 268 L CA 1.729 56.691 54.840 0.204 0.000 0.747 268 L CB -0.885 41.297 42.059 0.205 0.000 0.896 268 L HN 0.354 nan 8.230 nan 0.000 0.432 269 Y N 1.076 121.499 120.300 0.205 0.000 2.145 269 Y HA -0.240 4.309 4.550 -0.002 0.000 0.286 269 Y C 2.750 178.787 175.900 0.229 0.000 1.145 269 Y CA 1.522 59.764 58.100 0.236 0.000 1.148 269 Y CB -0.123 38.484 38.460 0.244 0.000 0.981 269 Y HN -0.033 nan 8.280 nan 0.000 0.507 270 R N -0.530 120.104 120.500 0.222 0.000 2.152 270 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 270 R C 2.282 178.625 176.300 0.072 0.000 1.117 270 R CA 1.648 57.820 56.100 0.121 0.000 0.981 270 R CB -0.656 29.604 30.300 -0.067 0.000 0.870 270 R HN 0.554 nan 8.270 nan 0.000 0.451 271 T N -2.050 112.516 114.554 0.021 0.000 2.833 271 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 271 T C 1.616 176.188 174.700 -0.214 0.000 1.054 271 T CA 1.090 63.126 62.100 -0.107 0.000 1.135 271 T CB -0.285 68.481 68.868 -0.170 0.000 0.869 271 T HN 0.229 nan 8.240 nan 0.000 0.466 272 Y N 0.505 120.765 120.300 -0.068 0.000 2.314 272 Y HA 0.138 4.686 4.550 -0.003 0.000 0.294 272 Y C 2.797 178.638 175.900 -0.098 0.000 1.119 272 Y CA 0.821 58.861 58.100 -0.098 0.000 1.179 272 Y CB -0.460 37.917 38.460 -0.138 0.000 1.025 272 Y HN 0.404 nan 8.280 nan 0.000 0.541 273 H N -0.059 118.944 119.070 -0.112 0.000 2.521 273 H HA 0.004 4.559 4.556 -0.002 0.000 0.286 273 H C 1.226 176.557 175.328 0.005 0.000 1.034 273 H CA 1.162 57.154 56.048 -0.094 0.000 1.278 273 H CB -0.081 29.601 29.762 -0.134 0.000 1.386 273 H HN 0.446 nan 8.280 nan 0.000 0.567 274 G N 0.824 109.588 108.800 -0.061 0.000 2.203 274 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.231 274 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.231 274 G C 0.347 175.198 174.900 -0.081 0.000 1.058 274 G CA 0.572 45.619 45.100 -0.088 0.000 0.781 274 G HN 0.629 nan 8.290 nan 0.000 0.496 275 S N -1.510 114.195 115.700 0.009 0.000 2.525 275 S HA 0.777 5.246 4.470 -0.002 0.000 0.242 275 S C 0.942 175.582 174.600 0.066 0.000 1.164 275 S CA 0.639 58.878 58.200 0.064 0.000 1.154 275 S CB 1.086 64.425 63.200 0.233 0.000 0.875 275 S HN 1.756 nan 8.310 nan 0.000 0.482 279 I N 4.034 124.586 120.570 -0.030 0.000 2.179 279 I HA -0.035 4.134 4.170 -0.002 0.000 0.242 279 I C -0.980 175.112 176.117 -0.043 0.000 1.088 279 I CA 0.994 62.274 61.300 -0.034 0.000 1.357 279 I CB -0.822 37.146 38.000 -0.053 0.000 1.051 279 I HN 0.502 nan 8.210 nan 0.000 0.409 280 P HA -0.129 nan 4.420 nan 0.000 0.218 280 P C 1.884 179.167 177.300 -0.029 0.000 1.148 280 P CA 1.160 64.227 63.100 -0.056 0.000 0.822 280 P CB 0.032 31.694 31.700 -0.063 0.000 0.784 281 V N -0.363 119.540 119.914 -0.018 0.000 2.379 281 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 281 V C 2.473 178.578 176.094 0.018 0.000 1.044 281 V CA 1.694 63.993 62.300 -0.002 0.000 1.036 281 V CB -1.214 30.612 31.823 0.006 0.000 0.664 281 V HN 0.178 nan 8.190 nan 0.000 0.453 282 Q N -0.327 119.488 119.800 0.025 0.000 2.096 282 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 282 Q C 2.539 178.566 176.000 0.045 0.000 0.982 282 Q CA 1.349 57.180 55.803 0.047 0.000 0.850 282 Q CB -0.241 28.519 28.738 0.036 0.000 0.901 282 Q HN 0.535 nan 8.270 nan 0.000 0.422 283 R N 0.245 120.755 120.500 0.017 0.000 2.075 283 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 283 R C 2.206 178.514 176.300 0.014 0.000 1.126 283 R CA 1.184 57.293 56.100 0.015 0.000 0.963 283 R CB -0.703 29.594 30.300 -0.005 0.000 0.858 283 R HN 0.243 nan 8.270 nan 0.000 0.435 284 A N 0.988 123.806 122.820 -0.004 0.000 1.902 284 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 284 A C 2.382 179.945 177.584 -0.034 0.000 1.181 284 A CA 1.865 53.886 52.037 -0.027 0.000 0.623 284 A CB -0.433 18.543 19.000 -0.041 0.000 0.818 284 A HN 0.262 nan 8.150 nan 0.000 0.443 285 S N -0.210 115.492 115.700 0.002 0.000 2.368 285 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 285 S C 1.788 176.467 174.600 0.132 0.000 1.029 285 S CA 1.360 59.576 58.200 0.026 0.000 0.988 285 S CB -0.479 62.807 63.200 0.145 0.000 0.838 285 S HN 0.545 nan 8.310 nan 0.000 0.462 286 I N 1.842 122.502 120.570 0.151 0.000 2.208 286 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 286 I C 2.696 178.894 176.117 0.135 0.000 1.097 286 I CA 1.204 62.606 61.300 0.171 0.000 1.363 286 I CB -0.477 37.587 38.000 0.107 0.000 1.051 286 I HN 0.272 nan 8.210 nan 0.000 0.413 287 A N 0.582 123.441 122.820 0.064 0.000 1.933 287 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 287 A C 2.518 180.121 177.584 0.032 0.000 1.175 287 A CA 1.883 53.944 52.037 0.040 0.000 0.628 287 A CB -0.792 18.206 19.000 -0.003 0.000 0.814 287 A HN 0.443 nan 8.150 nan 0.000 0.444 288 A N -1.292 121.502 122.820 -0.044 0.000 1.855 288 A HA -0.118 4.201 4.320 -0.002 0.000 0.215 288 A C 2.015 179.585 177.584 -0.025 0.000 1.191 288 A CA 1.262 53.228 52.037 -0.118 0.000 0.613 288 A CB -0.954 17.841 19.000 -0.340 0.000 0.829 288 A HN 0.739 nan 8.150 nan 0.000 0.442 289 W N 0.227 121.551 121.300 0.039 0.000 2.402 289 W HA -0.083 4.576 4.660 -0.001 0.000 0.286 289 W C 1.532 178.128 176.519 0.128 0.000 1.221 289 W CA 0.655 57.997 57.345 -0.005 0.000 1.257 289 W CB -0.039 29.402 29.460 -0.031 0.000 1.120 289 W HN 0.300 nan 8.180 nan 0.000 0.551 290 D N -0.583 120.012 120.400 0.325 0.000 2.224 290 D HA -0.087 4.552 4.640 -0.002 0.000 0.205 290 D C -0.109 176.324 176.300 0.222 0.000 0.965 290 D CA 1.232 55.383 54.000 0.251 0.000 0.852 290 D CB -0.299 40.604 40.800 0.172 0.000 0.947 290 D HN 0.090 nan 8.370 nan 0.000 0.494 291 D N -0.013 120.523 120.400 0.227 0.000 2.233 291 D HA 0.097 4.736 4.640 -0.002 0.000 0.240 291 D C 0.699 177.097 176.300 0.163 0.000 1.074 291 D CA -0.211 53.917 54.000 0.214 0.000 0.838 291 D CB 1.096 42.054 40.800 0.263 0.000 1.124 291 D HN -0.302 nan 8.370 nan 0.000 0.475 292 E N 2.424 122.684 120.200 0.100 0.000 2.447 292 E HA -0.067 4.282 4.350 -0.002 0.000 0.204 292 E C 1.212 177.783 176.600 -0.050 0.000 0.977 292 E CA 0.155 56.562 56.400 0.012 0.000 0.950 292 E CB 0.317 30.064 29.700 0.078 0.000 0.975 292 E HN 0.517 nan 8.360 nan 0.000 0.496 293 Q N 1.212 121.028 119.800 0.026 0.000 2.096 293 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 293 Q C 2.089 178.102 176.000 0.022 0.000 0.982 293 Q CA 1.832 57.654 55.803 0.033 0.000 0.850 293 Q CB -0.422 28.355 28.738 0.064 0.000 0.901 293 Q HN 0.546 nan 8.270 nan 0.000 0.422 294 H N -1.700 117.381 119.070 0.017 0.000 2.457 294 H HA -0.007 4.548 4.556 -0.002 0.000 0.294 294 H C 1.609 176.944 175.328 0.012 0.000 1.064 294 H CA 1.430 57.480 56.048 0.003 0.000 1.330 294 H CB -0.196 29.560 29.762 -0.011 0.000 1.395 294 H HN 0.196 nan 8.280 nan 0.000 0.541 295 V N 1.413 121.034 119.914 -0.489 0.000 2.407 295 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 295 V C 2.939 178.967 176.094 -0.110 0.000 1.041 295 V CA 1.194 63.315 62.300 -0.297 0.000 1.040 295 V CB -0.486 31.165 31.823 -0.285 0.000 0.671 295 V HN 0.226 nan 8.190 nan 0.000 0.455 296 I N 0.608 121.128 120.570 -0.084 0.000 2.163 296 I HA -0.268 3.901 4.170 -0.002 0.000 0.243 296 I C 2.292 178.393 176.117 -0.027 0.000 1.085 296 I CA 1.775 63.050 61.300 -0.042 0.000 1.347 296 I CB -0.479 37.514 38.000 -0.012 0.000 1.044 296 I HN 0.302 nan 8.210 nan 0.000 0.408 297 D N 0.379 120.767 120.400 -0.019 0.000 2.144 297 D HA -0.186 4.453 4.640 -0.002 0.000 0.199 297 D C 1.897 178.173 176.300 -0.040 0.000 0.984 297 D CA 1.143 55.130 54.000 -0.022 0.000 0.834 297 D CB -0.496 40.298 40.800 -0.010 0.000 0.955 297 D HN 0.247 nan 8.370 nan 0.000 0.465 298 N N 0.735 119.431 118.700 -0.007 0.000 2.084 298 N HA -0.096 4.643 4.740 -0.002 0.000 0.190 298 N C 1.681 177.256 175.510 0.109 0.000 1.030 298 N CA 0.936 54.012 53.050 0.042 0.000 0.849 298 N CB 0.044 38.622 38.487 0.152 0.000 1.012 298 N HN 0.038 nan 8.380 nan 0.000 0.423 299 R N 0.144 120.699 120.500 0.092 0.000 2.105 299 R HA -0.066 4.273 4.340 -0.002 0.000 0.239 299 R C 2.301 178.674 176.300 0.121 0.000 1.135 299 R CA 1.027 57.182 56.100 0.093 0.000 0.967 299 R CB -0.232 29.977 30.300 -0.151 0.000 0.861 299 R HN 0.281 nan 8.270 nan 0.000 0.442 300 R N 0.941 121.471 120.500 0.051 0.000 2.091 300 R HA -0.140 4.199 4.340 -0.002 0.000 0.238 300 R C 2.250 178.581 176.300 0.051 0.000 1.136 300 R CA 1.340 57.473 56.100 0.054 0.000 0.959 300 R CB -0.263 30.045 30.300 0.013 0.000 0.856 300 R HN 0.199 nan 8.270 nan 0.000 0.437 301 L N -0.547 120.650 121.223 -0.043 0.000 2.017 301 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 301 L C 2.308 179.183 176.870 0.008 0.000 1.073 301 L CA 1.454 56.210 54.840 -0.140 0.000 0.745 301 L CB -0.602 41.165 42.059 -0.487 0.000 0.894 301 L HN 0.210 nan 8.230 nan 0.000 0.432 302 Y N -0.243 120.216 120.300 0.264 0.000 2.163 302 Y HA -0.292 4.257 4.550 -0.002 0.000 0.288 302 Y C 2.823 179.040 175.900 0.527 0.000 1.136 302 Y CA 1.577 59.923 58.100 0.411 0.000 1.147 302 Y CB -0.634 38.097 38.460 0.451 0.000 0.987 302 Y HN 0.221 nan 8.280 nan 0.000 0.509 303 Q N 0.562 120.713 119.800 0.585 0.000 2.124 303 Q HA -0.262 4.077 4.340 -0.002 0.000 0.202 303 Q C 2.220 178.422 176.000 0.336 0.000 0.977 303 Q CA 1.943 58.063 55.803 0.528 0.000 0.850 303 Q CB -0.172 28.807 28.738 0.402 0.000 0.901 303 Q HN 0.624 nan 8.270 nan 0.000 0.429 304 E N 0.170 120.509 120.200 0.231 0.000 2.110 304 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 304 E C 1.651 178.331 176.600 0.134 0.000 0.988 304 E CA 1.315 57.800 56.400 0.141 0.000 0.804 304 E CB 0.091 29.838 29.700 0.079 0.000 0.745 304 E HN 0.342 nan 8.360 nan 0.000 0.458 305 K N -0.302 120.194 120.400 0.160 0.000 2.026 305 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 305 K C 2.028 178.638 176.600 0.018 0.000 1.048 305 K CA 1.616 57.941 56.287 0.065 0.000 0.929 305 K CB -0.306 32.213 32.500 0.031 0.000 0.713 305 K HN 0.123 nan 8.250 nan 0.000 0.439 306 F N 1.962 121.970 119.950 0.096 0.000 2.171 306 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 306 F C 2.202 177.981 175.800 -0.034 0.000 1.090 306 F CA 1.325 59.323 58.000 -0.004 0.000 1.293 306 F CB -0.183 38.713 39.000 -0.172 0.000 1.013 306 F HN 0.097 nan 8.300 nan 0.000 0.486 307 E N -0.451 119.847 120.200 0.162 0.000 2.204 307 E HA -0.175 4.175 4.350 -0.002 0.000 0.195 307 E C 2.281 178.921 176.600 0.067 0.000 0.990 307 E CA 0.636 57.090 56.400 0.090 0.000 0.821 307 E CB 0.015 29.767 29.700 0.086 0.000 0.750 307 E HN 0.268 nan 8.360 nan 0.000 0.477 308 R N -0.037 120.498 120.500 0.059 0.000 2.090 308 R HA 0.029 4.368 4.340 -0.002 0.000 0.219 308 R C 2.321 178.641 176.300 0.033 0.000 1.100 308 R CA 0.538 56.662 56.100 0.040 0.000 0.991 308 R CB -0.342 29.976 30.300 0.030 0.000 0.893 308 R HN 0.093 nan 8.270 nan 0.000 0.443 309 V N 1.696 121.618 119.914 0.013 0.000 2.407 309 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 309 V C 2.426 178.542 176.094 0.038 0.000 1.041 309 V CA 1.091 63.390 62.300 -0.001 0.000 1.040 309 V CB -0.297 31.474 31.823 -0.087 0.000 0.671 309 V HN 0.113 nan 8.190 nan 0.000 0.455 310 I N 0.535 121.143 120.570 0.062 0.000 2.163 310 I HA -0.130 4.039 4.170 -0.002 0.000 0.243 310 I C 0.035 176.204 176.117 0.086 0.000 1.085 310 I CA 1.982 63.337 61.300 0.093 0.000 1.347 310 I CB -2.565 35.503 38.000 0.112 0.000 1.044 310 I HN 0.342 nan 8.210 nan 0.000 0.408 311 P HA -0.063 nan 4.420 nan 0.000 0.219 311 P C 2.157 179.501 177.300 0.073 0.000 1.150 311 P CA 1.244 64.384 63.100 0.066 0.000 0.814 311 P CB 0.041 31.772 31.700 0.052 0.000 0.787 312 I N -1.168 119.446 120.570 0.074 0.000 2.179 312 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 312 I C 2.267 178.461 176.117 0.128 0.000 1.088 312 I CA 1.428 62.779 61.300 0.084 0.000 1.357 312 I CB -0.653 37.391 38.000 0.074 0.000 1.051 312 I HN -0.120 nan 8.210 nan 0.000 0.409 313 L N -0.126 121.192 121.223 0.159 0.000 2.141 313 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 313 L C 2.434 179.479 176.870 0.291 0.000 1.094 313 L CA 1.175 56.185 54.840 0.284 0.000 0.763 313 L CB -0.557 41.626 42.059 0.207 0.000 0.908 313 L HN 0.317 nan 8.230 nan 0.000 0.437 314 Q N -0.293 119.610 119.800 0.171 0.000 2.439 314 Q HA -0.222 4.117 4.340 -0.002 0.000 0.211 314 Q C 2.043 178.086 176.000 0.072 0.000 0.978 314 Q CA 0.804 56.681 55.803 0.123 0.000 0.897 314 Q CB -0.061 28.732 28.738 0.091 0.000 0.956 314 Q HN 0.583 nan 8.270 nan 0.000 0.483 315 Q N -0.765 119.074 119.800 0.064 0.000 2.226 315 Q HA -0.132 4.207 4.340 -0.002 0.000 0.204 315 Q C 1.487 177.461 176.000 -0.043 0.000 0.975 315 Q CA 1.196 57.010 55.803 0.018 0.000 0.866 315 Q CB 0.382 29.136 28.738 0.026 0.000 0.915 315 Q HN 0.225 nan 8.270 nan 0.000 0.440 316 V N -1.760 118.090 119.914 -0.106 0.000 3.251 316 V HA 0.121 4.240 4.120 -0.002 0.000 0.239 316 V C -0.137 175.666 176.094 -0.484 0.000 1.332 316 V CA 0.218 62.303 62.300 -0.360 0.000 1.224 316 V CB 0.492 31.950 31.823 -0.610 0.000 1.004 316 V HN 0.037 nan 8.190 nan 0.000 0.464 317 F N 0.721 120.680 119.950 0.015 0.000 2.470 317 F HA 0.544 5.070 4.527 -0.001 0.000 0.329 317 F C 0.179 175.975 175.800 -0.007 0.000 1.072 317 F CA -1.159 56.830 58.000 -0.019 0.000 0.989 317 F CB 0.616 39.593 39.000 -0.038 0.000 1.193 317 F HN -0.117 nan 8.300 nan 0.000 0.481 318 D N 2.180 122.685 120.400 0.175 0.000 2.453 318 D HA 0.334 4.973 4.640 -0.002 0.000 0.223 318 D C -1.161 175.219 176.300 0.133 0.000 1.183 318 D CA 0.321 54.389 54.000 0.113 0.000 0.933 318 D CB 0.447 41.288 40.800 0.067 0.000 1.038 318 D HN 0.331 nan 8.370 nan 0.000 0.513 319 V N 3.789 123.787 119.914 0.138 0.000 3.012 319 V HA 0.646 4.766 4.120 -0.002 0.000 0.307 319 V C -1.409 174.760 176.094 0.125 0.000 1.166 319 V CA -0.729 61.652 62.300 0.135 0.000 0.974 319 V CB 2.120 34.019 31.823 0.127 0.000 1.040 319 V HN 0.616 nan 8.190 nan 0.000 0.428 320 K N 4.183 124.662 120.400 0.131 0.000 2.495 320 K HA 0.600 4.919 4.320 -0.002 0.000 0.268 320 K C -1.399 175.264 176.600 0.104 0.000 1.008 320 K CA -0.997 55.355 56.287 0.107 0.000 0.882 320 K CB 2.064 34.623 32.500 0.098 0.000 1.443 320 K HN 0.591 nan 8.250 nan 0.000 0.447 321 L N 3.072 124.321 121.223 0.043 0.000 2.540 321 L HA 0.128 4.467 4.340 -0.002 0.000 0.276 321 L C -2.062 174.813 176.870 0.009 0.000 1.212 321 L CA -0.467 54.337 54.840 -0.059 0.000 0.893 321 L CB -0.141 41.794 42.059 -0.206 0.000 1.138 321 L HN 0.590 nan 8.230 nan 0.000 0.491 322 P HA 0.131 nan 4.420 nan 0.000 0.275 322 P C -0.258 177.135 177.300 0.155 0.000 1.266 322 P CA -0.353 62.811 63.100 0.107 0.000 0.793 322 P CB 0.617 32.385 31.700 0.114 0.000 1.074 323 D N -0.721 119.755 120.400 0.127 0.000 2.144 323 D HA 0.049 4.688 4.640 -0.002 0.000 0.199 323 D C 0.915 177.291 176.300 0.126 0.000 0.984 323 D CA 1.715 55.791 54.000 0.127 0.000 0.834 323 D CB -0.077 40.772 40.800 0.081 0.000 0.955 323 D HN 0.566 nan 8.370 nan 0.000 0.465 324 A N -1.461 121.391 122.820 0.053 0.000 2.457 324 A HA 0.588 4.907 4.320 -0.002 0.000 0.305 324 A C -0.633 176.851 177.584 -0.167 0.000 1.110 324 A CA 0.152 52.114 52.037 -0.124 0.000 0.616 324 A CB 0.580 19.540 19.000 -0.067 0.000 1.371 324 A HN 0.585 nan 8.150 nan 0.000 0.525 325 S N -2.527 113.005 115.700 -0.279 0.000 3.976 325 S HA 0.072 4.541 4.470 -0.002 0.000 0.652 325 S C 0.006 174.433 174.600 -0.289 0.000 1.522 325 S CA 1.175 59.127 58.200 -0.414 0.000 1.667 325 S CB -1.696 61.155 63.200 -0.582 0.000 0.332 325 S HN 2.287 nan 8.310 nan 0.000 1.594 326 F N -0.711 119.026 119.950 -0.355 0.000 2.684 326 F HA 0.683 5.210 4.527 -0.001 0.000 0.298 326 F C 0.008 175.748 175.800 -0.101 0.000 1.120 326 F CA -1.545 56.358 58.000 -0.162 0.000 1.332 326 F CB -0.827 37.865 39.000 -0.513 0.000 0.986 326 F HN 0.536 nan 8.300 nan 0.000 0.524 327 Y N 1.146 121.669 120.300 0.372 0.000 2.419 327 Y HA 0.637 5.186 4.550 -0.002 0.000 0.328 327 Y C 0.102 176.208 175.900 0.344 0.000 1.162 327 Y CA -1.990 56.281 58.100 0.285 0.000 1.174 327 Y CB 1.378 39.867 38.460 0.049 0.000 1.228 327 Y HN -0.103 nan 8.280 nan 0.000 0.473 328 I N 2.085 122.916 120.570 0.436 0.000 2.362 328 I HA 0.116 4.285 4.170 -0.002 0.000 0.289 328 I C -0.869 175.428 176.117 0.300 0.000 0.994 328 I CA -0.497 61.000 61.300 0.327 0.000 1.158 328 I CB 1.202 39.322 38.000 0.199 0.000 1.315 328 I HN 0.616 nan 8.210 nan 0.000 0.451 329 W N 8.913 130.201 121.300 -0.020 0.000 2.228 329 W HA 0.348 5.007 4.660 -0.001 0.000 0.364 329 W C -1.473 175.049 176.519 0.005 0.000 0.917 329 W CA -0.914 56.358 57.345 -0.122 0.000 1.513 329 W CB 1.002 30.225 29.460 -0.395 0.000 1.494 329 W HN 0.309 nan 8.180 nan 0.000 0.346 330 L N 5.996 127.145 121.223 -0.124 0.000 2.281 330 L HA 0.225 4.564 4.340 -0.002 0.000 0.285 330 L C 0.360 176.992 176.870 -0.395 0.000 1.074 330 L CA 0.129 54.820 54.840 -0.248 0.000 0.817 330 L CB 0.918 42.733 42.059 -0.406 0.000 1.168 330 L HN 0.273 nan 8.230 nan 0.000 0.434 331 K N 4.224 124.438 120.400 -0.311 0.000 2.383 331 K HA 0.241 4.560 4.320 -0.002 0.000 0.286 331 K C -1.020 175.267 176.600 -0.522 0.000 1.051 331 K CA -0.470 55.477 56.287 -0.567 0.000 0.974 331 K CB 0.544 32.856 32.500 -0.315 0.000 0.968 331 K HN 0.534 nan 8.250 nan 0.000 0.475 332 V N 8.423 127.930 119.914 -0.678 0.000 2.455 332 V HA 0.068 4.187 4.120 -0.002 0.000 0.273 332 V C -1.536 174.371 176.094 -0.312 0.000 1.045 332 V CA -1.473 60.452 62.300 -0.624 0.000 0.976 332 V CB 1.054 32.464 31.823 -0.689 0.000 0.993 332 V HN 0.849 nan 8.190 nan 0.000 0.475 333 P HA -0.161 nan 4.420 nan 0.000 0.216 333 P C 0.950 178.212 177.300 -0.062 0.000 1.153 333 P CA 1.332 64.394 63.100 -0.062 0.000 0.858 333 P CB 0.129 31.826 31.700 -0.006 0.000 0.789 334 D N -2.477 117.906 120.400 -0.029 0.000 2.328 334 D HA 0.128 4.767 4.640 -0.002 0.000 0.221 334 D C 1.366 177.629 176.300 -0.060 0.000 1.072 334 D CA 0.452 54.440 54.000 -0.019 0.000 0.850 334 D CB -0.793 40.029 40.800 0.037 0.000 0.922 334 D HN 0.236 nan 8.370 nan 0.000 0.516 335 G N 0.378 109.100 108.800 -0.131 0.000 2.205 335 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.261 335 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.261 335 G C -0.040 174.773 174.900 -0.145 0.000 0.980 335 G CA 0.185 45.184 45.100 -0.168 0.000 0.632 335 G HN 0.512 nan 8.290 nan 0.000 0.533 336 D N 1.712 122.058 120.400 -0.090 0.000 2.500 336 D HA 0.308 4.947 4.640 -0.002 0.000 0.219 336 D C 1.638 177.908 176.300 -0.050 0.000 1.137 336 D CA 0.077 54.048 54.000 -0.049 0.000 0.946 336 D CB 0.046 40.853 40.800 0.013 0.000 1.022 336 D HN 0.402 nan 8.370 nan 0.000 0.518 337 D N 2.644 122.963 120.400 -0.135 0.000 2.178 337 D HA -0.205 4.434 4.640 -0.002 0.000 0.201 337 D C 1.978 178.239 176.300 -0.065 0.000 0.980 337 D CA 0.311 54.219 54.000 -0.153 0.000 0.842 337 D CB 0.139 40.792 40.800 -0.245 0.000 0.948 337 D HN 0.391 nan 8.370 nan 0.000 0.472 338 L N 0.626 121.800 121.223 -0.082 0.000 2.044 338 L HA -0.086 4.254 4.340 -0.002 0.000 0.205 338 L C 2.862 179.757 176.870 0.041 0.000 1.075 338 L CA 1.245 56.051 54.840 -0.056 0.000 0.747 338 L CB -0.351 41.678 42.059 -0.051 0.000 0.903 338 L HN 0.049 nan 8.230 nan 0.000 0.435 339 A N -0.639 122.222 122.820 0.068 0.000 1.933 339 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 339 A C 2.118 179.802 177.584 0.166 0.000 1.175 339 A CA 1.457 53.557 52.037 0.104 0.000 0.628 339 A CB -0.861 18.199 19.000 0.101 0.000 0.814 339 A HN 0.416 nan 8.150 nan 0.000 0.444 340 F N 0.859 120.830 119.950 0.035 0.000 2.069 340 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 340 F C 2.598 178.437 175.800 0.064 0.000 1.113 340 F CA 1.469 59.504 58.000 0.058 0.000 1.214 340 F CB -0.396 38.559 39.000 -0.075 0.000 0.978 340 F HN 0.256 nan 8.300 nan 0.000 0.474 341 A N 0.318 123.249 122.820 0.186 0.000 1.902 341 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 341 A C 2.294 179.932 177.584 0.091 0.000 1.181 341 A CA 1.709 53.807 52.037 0.101 0.000 0.623 341 A CB -0.684 18.355 19.000 0.064 0.000 0.818 341 A HN 0.452 nan 8.150 nan 0.000 0.443 342 R N -0.725 119.831 120.500 0.093 0.000 2.073 342 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 342 R C 2.229 178.595 176.300 0.109 0.000 1.134 342 R CA 1.563 57.734 56.100 0.119 0.000 0.952 342 R CB -0.442 29.912 30.300 0.090 0.000 0.850 342 R HN 0.626 nan 8.270 nan 0.000 0.433 343 N N 0.974 119.704 118.700 0.050 0.000 2.106 343 N HA -0.098 4.641 4.740 -0.002 0.000 0.188 343 N C 1.715 177.208 175.510 -0.028 0.000 1.029 343 N CA 1.145 54.194 53.050 -0.002 0.000 0.848 343 N CB -0.119 38.362 38.487 -0.010 0.000 1.007 343 N HN 0.101 nan 8.380 nan 0.000 0.423 344 L N -0.761 120.433 121.223 -0.048 0.000 2.042 344 L HA -0.189 4.151 4.340 -0.002 0.000 0.210 344 L C 2.347 179.254 176.870 0.062 0.000 1.076 344 L CA 1.183 56.003 54.840 -0.034 0.000 0.749 344 L CB -0.573 41.434 42.059 -0.088 0.000 0.893 344 L HN 0.462 nan 8.230 nan 0.000 0.432 345 W N 1.220 122.476 121.300 -0.072 0.000 2.378 345 W HA -0.251 4.408 4.660 -0.001 0.000 0.313 345 W C 2.491 178.977 176.519 -0.054 0.000 1.197 345 W CA 1.688 58.996 57.345 -0.062 0.000 1.304 345 W CB -0.165 29.257 29.460 -0.063 0.000 1.148 345 W HN 0.267 nan 8.180 nan 0.000 0.494 346 Q N 0.535 120.270 119.800 -0.108 0.000 2.096 346 Q HA -0.221 4.118 4.340 -0.002 0.000 0.204 346 Q C 2.035 177.893 176.000 -0.236 0.000 0.982 346 Q CA 1.640 57.312 55.803 -0.218 0.000 0.850 346 Q CB -0.063 28.633 28.738 -0.072 0.000 0.901 346 Q HN -0.009 nan 8.270 nan 0.000 0.422 347 K N -1.221 119.081 120.400 -0.164 0.000 2.284 347 K HA 0.142 4.461 4.320 -0.002 0.000 0.198 347 K C 0.928 177.439 176.600 -0.147 0.000 1.048 347 K CA 0.960 57.161 56.287 -0.143 0.000 0.987 347 K CB 0.889 33.321 32.500 -0.113 0.000 0.800 347 K HN 0.208 nan 8.250 nan 0.000 0.486 348 A N -0.579 122.150 122.820 -0.151 0.000 2.653 348 A HA 0.541 4.860 4.320 -0.002 0.000 0.248 348 A C 0.638 178.138 177.584 -0.141 0.000 1.211 348 A CA 0.581 52.548 52.037 -0.116 0.000 0.991 348 A CB 0.432 19.401 19.000 -0.052 0.000 1.252 348 A HN 0.073 nan 8.150 nan 0.000 0.593 349 A N -0.407 122.244 122.820 -0.281 0.000 2.798 349 A HA -0.199 4.120 4.320 -0.002 0.000 0.282 349 A C 0.187 177.833 177.584 0.104 0.000 1.464 349 A CA 1.282 53.110 52.037 -0.348 0.000 0.844 349 A CB -2.561 16.229 19.000 -0.349 0.000 1.006 349 A HN 0.646 nan 8.150 nan 0.000 0.577 350 I N 0.002 120.658 120.570 0.143 0.000 2.342 350 I HA 0.244 4.413 4.170 -0.002 0.000 0.291 350 I C 0.611 176.873 176.117 0.241 0.000 1.010 350 I CA -0.056 61.345 61.300 0.170 0.000 1.308 350 I CB 1.312 39.362 38.000 0.085 0.000 1.400 350 I HN 0.409 nan 8.210 nan 0.000 0.488 351 Q N 6.227 126.138 119.800 0.185 0.000 2.325 351 Q HA 0.552 4.891 4.340 -0.002 0.000 0.262 351 Q C -0.814 175.241 176.000 0.092 0.000 0.968 351 Q CA -0.643 55.179 55.803 0.033 0.000 0.877 351 Q CB 2.468 31.064 28.738 -0.237 0.000 1.253 351 Q HN 0.596 nan 8.270 nan 0.000 0.448 352 V N 0.129 120.091 119.914 0.081 0.000 3.001 352 V HA 0.632 4.751 4.120 -0.002 0.000 0.314 352 V C -1.174 175.003 176.094 0.137 0.000 1.099 352 V CA -1.273 61.117 62.300 0.150 0.000 0.989 352 V CB 1.812 33.735 31.823 0.167 0.000 1.040 352 V HN 0.606 nan 8.190 nan 0.000 0.434 353 L N 4.241 125.579 121.223 0.192 0.000 2.255 353 L HA 0.685 5.024 4.340 -0.002 0.000 0.289 353 L C -2.497 174.427 176.870 0.089 0.000 1.046 353 L CA -1.950 53.014 54.840 0.207 0.000 0.816 353 L CB 0.911 43.160 42.059 0.317 0.000 1.197 353 L HN 0.543 nan 8.230 nan 0.000 0.427 354 P HA 0.073 nan 4.420 nan 0.000 0.261 354 P C 0.792 177.974 177.300 -0.196 0.000 1.183 354 P CA 0.305 63.228 63.100 -0.296 0.000 0.761 354 P CB 0.752 31.969 31.700 -0.805 0.000 0.785 355 G N 4.744 113.486 108.800 -0.098 0.000 2.450 355 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.220 355 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.220 355 G C 1.361 176.337 174.900 0.125 0.000 1.130 355 G CA 0.424 45.617 45.100 0.155 0.000 0.760 355 G HN 0.598 nan 8.290 nan 0.000 0.557 356 R N -0.775 119.692 120.500 -0.055 0.000 2.193 356 R HA 0.029 4.368 4.340 -0.002 0.000 0.229 356 R C 1.584 177.966 176.300 0.136 0.000 1.110 356 R CA 1.085 57.185 56.100 -0.000 0.000 0.988 356 R CB -0.530 29.729 30.300 -0.068 0.000 0.871 356 R HN 0.286 nan 8.270 nan 0.000 0.458 357 F N 1.009 120.981 119.950 0.037 0.000 2.748 357 F HA 0.186 4.712 4.527 -0.002 0.000 0.299 357 F C 1.462 177.203 175.800 -0.099 0.000 1.154 357 F CA -0.096 57.906 58.000 0.004 0.000 1.446 357 F CB -0.073 38.954 39.000 0.044 0.000 1.112 357 F HN -0.027 nan 8.300 nan 0.000 0.584 358 L N -0.907 120.331 121.223 0.025 0.000 2.769 358 L HA 0.484 4.823 4.340 -0.002 0.000 0.240 358 L C 0.449 177.079 176.870 -0.400 0.000 1.163 358 L CA -0.106 54.556 54.840 -0.297 0.000 0.962 358 L CB -0.172 41.745 42.059 -0.237 0.000 1.258 358 L HN -0.016 nan 8.230 nan 0.000 0.513 359 A N -0.155 122.625 122.820 -0.067 0.000 2.572 359 A HA 0.783 5.102 4.320 -0.002 0.000 0.295 359 A C -0.917 176.735 177.584 0.114 0.000 1.072 359 A CA -0.707 51.388 52.037 0.096 0.000 0.691 359 A CB 1.742 20.776 19.000 0.057 0.000 1.291 359 A HN -0.039 nan 8.150 nan 0.000 0.404 360 R N 1.065 121.491 120.500 -0.122 0.000 2.540 360 R HA 0.402 4.741 4.340 -0.002 0.000 0.287 360 R C -1.220 174.974 176.300 -0.176 0.000 0.980 360 R CA -0.705 55.243 56.100 -0.254 0.000 0.966 360 R CB 0.947 30.826 30.300 -0.702 0.000 1.106 360 R HN 0.749 nan 8.270 nan 0.000 0.480 361 D N 1.282 121.633 120.400 -0.083 0.000 2.414 361 D HA 0.108 4.747 4.640 -0.002 0.000 0.242 361 D C 0.557 176.833 176.300 -0.039 0.000 1.129 361 D CA 0.700 54.678 54.000 -0.037 0.000 0.885 361 D CB 0.905 41.700 40.800 -0.009 0.000 1.198 361 D HN 0.522 nan 8.370 nan 0.000 0.437 362 T N -2.525 112.022 114.554 -0.013 0.000 2.838 362 T HA 0.571 4.921 4.350 -0.002 0.000 0.292 362 T C 1.081 175.790 174.700 0.016 0.000 1.113 362 T CA -0.268 61.838 62.100 0.010 0.000 1.008 362 T CB 1.068 69.951 68.868 0.024 0.000 1.259 362 T HN 0.205 nan 8.240 nan 0.000 0.520 363 E N -0.415 119.798 120.200 0.022 0.000 2.267 363 E HA -0.115 4.234 4.350 -0.002 0.000 0.197 363 E C 1.678 178.290 176.600 0.020 0.000 0.998 363 E CA 1.614 58.026 56.400 0.020 0.000 0.830 363 E CB -0.918 28.795 29.700 0.022 0.000 0.751 363 E HN 0.801 nan 8.360 nan 0.000 0.491 364 Q N -1.006 118.808 119.800 0.022 0.000 2.246 364 Q HA 0.425 4.764 4.340 -0.002 0.000 0.202 364 Q C 0.780 176.794 176.000 0.022 0.000 0.883 364 Q CA 0.034 55.850 55.803 0.022 0.000 0.952 364 Q CB 0.793 29.545 28.738 0.024 0.000 1.078 364 Q HN 0.634 nan 8.270 nan 0.000 0.493 365 G N 1.970 110.781 108.800 0.019 0.000 2.610 365 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.304 365 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.304 365 G C -1.103 173.809 174.900 0.020 0.000 1.309 365 G CA -0.781 44.332 45.100 0.021 0.000 0.906 365 G HN 0.247 nan 8.290 nan 0.000 0.521 366 N N 1.266 119.983 118.700 0.028 0.000 2.469 366 N HA 0.491 5.230 4.740 -0.002 0.000 0.253 366 N C -1.310 174.245 175.510 0.075 0.000 0.970 366 N CA -1.772 51.298 53.050 0.033 0.000 0.940 366 N CB 2.087 40.593 38.487 0.032 0.000 1.128 366 N HN 0.265 nan 8.380 nan 0.000 0.503 367 P HA 0.140 nan 4.420 nan 0.000 0.245 367 P C 0.844 178.308 177.300 0.272 0.000 1.212 367 P CA 0.272 63.468 63.100 0.159 0.000 0.774 367 P CB 0.207 31.976 31.700 0.115 0.000 0.999 368 G N -0.278 108.670 108.800 0.247 0.000 2.796 368 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.210 368 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.210 368 G C 0.495 175.514 174.900 0.199 0.000 1.146 368 G CA -0.111 45.207 45.100 0.365 0.000 0.779 368 G HN 0.249 nan 8.290 nan 0.000 0.535 369 E N -0.050 120.215 120.200 0.108 0.000 2.442 369 E HA 0.365 4.714 4.350 -0.002 0.000 0.262 369 E C 1.241 177.806 176.600 -0.058 0.000 1.004 369 E CA 0.651 57.049 56.400 -0.002 0.000 0.928 369 E CB 0.514 30.210 29.700 -0.006 0.000 0.937 369 E HN 0.257 nan 8.360 nan 0.000 0.446 370 G N 2.135 110.802 108.800 -0.221 0.000 2.176 370 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.253 370 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.253 370 G C -0.566 173.818 174.900 -0.859 0.000 0.979 370 G CA 0.009 44.838 45.100 -0.453 0.000 0.641 370 G HN 0.463 nan 8.290 nan 0.000 0.530 371 Y N -0.989 118.962 120.300 -0.581 0.000 2.545 371 Y HA 0.634 5.183 4.550 -0.001 0.000 0.348 371 Y C 0.349 175.774 175.900 -0.792 0.000 1.002 371 Y CA -0.642 56.880 58.100 -0.963 0.000 1.039 371 Y CB 2.398 39.668 38.460 -1.984 0.000 1.271 371 Y HN 0.606 nan 8.280 nan 0.000 0.467 372 V N -0.349 119.246 119.914 -0.532 0.000 2.769 372 V HA 0.669 4.788 4.120 -0.002 0.000 0.312 372 V C -0.788 175.284 176.094 -0.037 0.000 1.061 372 V CA -1.284 60.874 62.300 -0.236 0.000 0.931 372 V CB 1.938 33.683 31.823 -0.130 0.000 1.010 372 V HN 0.847 nan 8.190 nan 0.000 0.433 373 R N 2.894 123.513 120.500 0.198 0.000 2.254 373 R HA 0.706 5.045 4.340 -0.002 0.000 0.318 373 R C -1.194 175.250 176.300 0.240 0.000 1.031 373 R CA -0.539 55.739 56.100 0.297 0.000 0.905 373 R CB 0.954 31.396 30.300 0.236 0.000 1.050 373 R HN 0.879 nan 8.270 nan 0.000 0.456 374 I N 3.322 124.047 120.570 0.258 0.000 2.406 374 I HA 0.362 4.531 4.170 -0.002 0.000 0.290 374 I C -0.318 175.996 176.117 0.328 0.000 0.999 374 I CA -0.772 60.665 61.300 0.228 0.000 1.124 374 I CB 2.064 40.138 38.000 0.124 0.000 1.289 374 I HN 0.652 nan 8.210 nan 0.000 0.441 375 A N 7.385 130.380 122.820 0.291 0.000 2.276 375 A HA 0.663 4.982 4.320 -0.002 0.000 0.316 375 A C -0.278 177.325 177.584 0.032 0.000 1.229 375 A CA -0.487 51.689 52.037 0.231 0.000 0.851 375 A CB 0.534 19.666 19.000 0.220 0.000 1.165 375 A HN 0.771 nan 8.150 nan 0.000 0.513 376 L N 4.432 125.640 121.223 -0.025 0.000 2.719 376 L HA 0.152 4.491 4.340 -0.002 0.000 0.236 376 L C 1.123 177.965 176.870 -0.046 0.000 1.285 376 L CA -0.262 54.533 54.840 -0.074 0.000 1.222 376 L CB -0.077 41.847 42.059 -0.225 0.000 1.493 376 L HN 0.786 nan 8.230 nan 0.000 0.415 377 V N -2.475 117.326 119.914 -0.187 0.000 3.085 377 V HA 0.339 4.458 4.120 -0.002 0.000 0.245 377 V C 1.403 177.385 176.094 -0.188 0.000 1.114 377 V CA 0.330 62.441 62.300 -0.316 0.000 1.108 377 V CB -0.002 31.505 31.823 -0.527 0.000 0.798 377 V HN 0.389 nan 8.190 nan 0.000 0.471 378 A N 2.645 125.410 122.820 -0.092 0.000 2.387 378 A HA 0.372 4.691 4.320 -0.002 0.000 0.251 378 A C 0.402 177.989 177.584 0.004 0.000 1.113 378 A CA 0.439 52.457 52.037 -0.031 0.000 0.794 378 A CB -0.364 18.627 19.000 -0.015 0.000 1.069 378 A HN 0.791 nan 8.150 nan 0.000 0.506 379 D N -0.668 119.738 120.400 0.011 0.000 2.361 379 D HA 0.054 4.693 4.640 -0.002 0.000 0.239 379 D C 1.008 177.308 176.300 -0.000 0.000 1.200 379 D CA 0.130 54.134 54.000 0.007 0.000 0.915 379 D CB 0.507 41.304 40.800 -0.006 0.000 1.170 379 D HN 0.325 nan 8.370 nan 0.000 0.444 380 V N 0.984 120.895 119.914 -0.006 0.000 2.407 380 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 380 V C 2.239 178.331 176.094 -0.003 0.000 1.055 380 V CA 2.754 65.052 62.300 -0.003 0.000 1.049 380 V CB -0.967 30.856 31.823 0.001 0.000 0.662 380 V HN 0.736 nan 8.190 nan 0.000 0.455 381 A N -0.819 121.999 122.820 -0.003 0.000 1.933 381 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 381 A C 2.334 179.920 177.584 0.002 0.000 1.175 381 A CA 2.546 54.583 52.037 0.000 0.000 0.628 381 A CB -1.094 17.905 19.000 -0.001 0.000 0.814 381 A HN 0.565 nan 8.150 nan 0.000 0.444 382 T N -0.750 113.805 114.554 0.002 0.000 2.777 382 T HA -0.169 4.180 4.350 -0.002 0.000 0.266 382 T C 1.928 176.631 174.700 0.005 0.000 1.040 382 T CA 1.558 63.661 62.100 0.005 0.000 1.141 382 T CB -0.652 68.220 68.868 0.007 0.000 0.868 382 T HN 0.589 nan 8.240 nan 0.000 0.444 383 C N 1.037 120.335 119.300 -0.004 0.000 2.429 383 C HA -0.002 4.457 4.460 -0.002 0.000 0.277 383 C C 2.865 177.851 174.990 -0.007 0.000 1.262 383 C CA 0.106 59.115 59.018 -0.015 0.000 1.733 383 C CB -1.202 26.513 27.740 -0.042 0.000 2.010 383 C HN 0.349 nan 8.230 nan 0.000 0.483 384 V N 1.278 121.191 119.914 -0.001 0.000 2.295 384 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 384 V C 2.572 178.677 176.094 0.018 0.000 1.049 384 V CA 2.142 64.447 62.300 0.009 0.000 1.024 384 V CB -0.734 31.096 31.823 0.011 0.000 0.648 384 V HN 0.566 nan 8.190 nan 0.000 0.447 385 K N 0.281 120.689 120.400 0.015 0.000 2.063 385 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 385 K C 2.189 178.804 176.600 0.025 0.000 1.048 385 K CA 1.774 58.072 56.287 0.017 0.000 0.928 385 K CB -0.349 32.158 32.500 0.012 0.000 0.713 385 K HN 0.427 nan 8.250 nan 0.000 0.442 386 A N 1.072 123.907 122.820 0.026 0.000 1.877 386 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 386 A C 2.358 179.972 177.584 0.051 0.000 1.186 386 A CA 1.995 54.054 52.037 0.036 0.000 0.620 386 A CB -0.896 18.125 19.000 0.035 0.000 0.822 386 A HN 0.505 nan 8.150 nan 0.000 0.443 387 A N -0.209 122.639 122.820 0.046 0.000 1.883 387 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 387 A C 1.934 179.577 177.584 0.099 0.000 1.186 387 A CA 1.831 53.910 52.037 0.069 0.000 0.624 387 A CB -0.619 18.410 19.000 0.049 0.000 0.822 387 A HN 0.656 nan 8.150 nan 0.000 0.444 388 E N -0.427 119.815 120.200 0.071 0.000 2.110 388 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 388 E C 1.477 178.121 176.600 0.073 0.000 0.988 388 E CA 1.109 57.551 56.400 0.069 0.000 0.804 388 E CB -0.184 29.542 29.700 0.044 0.000 0.745 388 E HN 0.535 nan 8.360 nan 0.000 0.458 389 D N 0.616 121.053 120.400 0.062 0.000 2.117 389 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 389 D C 1.976 178.331 176.300 0.091 0.000 0.982 389 D CA 0.773 54.805 54.000 0.052 0.000 0.828 389 D CB -0.114 40.703 40.800 0.029 0.000 0.967 389 D HN 0.176 nan 8.370 nan 0.000 0.464 390 I N 0.366 121.016 120.570 0.134 0.000 2.142 390 I HA -0.231 3.938 4.170 -0.002 0.000 0.240 390 I C 2.432 178.769 176.117 0.367 0.000 1.078 390 I CA 0.623 62.063 61.300 0.234 0.000 1.343 390 I CB -0.214 37.911 38.000 0.209 0.000 1.046 390 I HN -0.119 nan 8.210 nan 0.000 0.405 391 V N -0.019 120.080 119.914 0.309 0.000 2.332 391 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 391 V C 2.611 178.794 176.094 0.149 0.000 1.055 391 V CA 2.274 64.725 62.300 0.251 0.000 1.038 391 V CB -0.628 31.299 31.823 0.175 0.000 0.651 391 V HN 0.459 nan 8.190 nan 0.000 0.450 392 S N -0.628 115.133 115.700 0.102 0.000 2.400 392 S HA -0.125 4.344 4.470 -0.002 0.000 0.232 392 S C 1.798 176.398 174.600 0.001 0.000 1.025 392 S CA 1.503 59.725 58.200 0.038 0.000 0.993 392 S CB -0.292 62.920 63.200 0.019 0.000 0.808 392 S HN 0.551 nan 8.310 nan 0.000 0.478 393 L N -0.884 120.351 121.223 0.020 0.000 2.395 393 L HA 0.087 4.426 4.340 -0.002 0.000 0.218 393 L C 1.241 177.877 176.870 -0.389 0.000 1.130 393 L CA 0.797 55.544 54.840 -0.154 0.000 0.826 393 L CB -0.139 41.827 42.059 -0.154 0.000 0.941 393 L HN 0.380 nan 8.230 nan 0.000 0.451 394 Y N -1.008 119.296 120.300 0.006 0.000 2.453 394 Y HA 0.157 4.706 4.550 -0.001 0.000 0.247 394 Y C 1.424 177.270 175.900 -0.091 0.000 1.124 394 Y CA -0.853 57.234 58.100 -0.021 0.000 1.243 394 Y CB 0.321 38.800 38.460 0.031 0.000 1.213 394 Y HN 0.096 nan 8.280 nan 0.000 0.523 395 R N 0.000 120.504 120.500 0.007 0.000 2.786 395 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 395 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 395 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 395 R HN 0.000 nan 8.270 nan 0.000 0.535