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 2a8i_1_A DATA FIRST_RESID 41 DATA SEQUENCE GGFVLVHAGA GYHSESKAKE YKHVCKRACQ KAIEKLQAGA LATDAVTAAL DATA SEQUENCE VELEDSPFTN AGXGSNLNLL GEIECDASIX DGKSLNFGAV GALSGIKNPV DATA SEQUENCE SVANRLLCEG QKGKLSAGRI PPCFLVGEGA YRWAVDHGIP SCPPNIXTTR DATA SEQUENCE FSLAAFKRNK RKLELXXXXX XXXXXXXXXX XXXXXXXXXG TLDTVGAVVV DATA SEQUENCE DHEGNVAAAV SSGGLALKHP GRVGQAALYG CGCWAENTGA HNPYSTAVST DATA SEQUENCE SGCGEHLVRT ILARECSHAL QAEDAHQALL ETXQNKFISS PFLASEDGVL DATA SEQUENCE GGVIVLRSCR CXXXXXXXXX XXTLLVEFLW SHTTESXCVG YXSAQDGKAK DATA SEQUENCE THISRLPPGA VAGQSVAIEG GVCRLE 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 41 G C 0.000 175.007 174.900 0.179 0.000 0.946 41 G CA 0.000 45.182 45.100 0.137 0.000 0.502 42 G N -0.240 108.661 108.800 0.169 0.000 2.384 42 G HA2 0.609 4.569 3.960 0.000 0.000 0.300 42 G HA3 0.609 4.569 3.960 0.000 0.000 0.300 42 G C -2.039 172.993 174.900 0.220 0.000 1.582 42 G CA -0.623 44.576 45.100 0.165 0.000 0.875 42 G HN 1.401 nan 8.290 nan 0.000 0.628 43 F N 0.763 120.735 119.950 0.038 0.000 2.608 43 F HA 0.787 5.315 4.527 0.000 0.000 0.309 43 F C -0.945 174.867 175.800 0.021 0.000 1.103 43 F CA -0.828 57.188 58.000 0.026 0.000 0.954 43 F CB 2.368 41.387 39.000 0.032 0.000 1.267 43 F HN 0.668 nan 8.300 nan 0.000 0.444 44 V N 6.572 126.133 119.914 -0.588 0.000 2.925 44 V HA 0.823 4.943 4.120 0.000 0.000 0.311 44 V C -2.276 173.582 176.094 -0.392 0.000 1.104 44 V CA -0.671 61.451 62.300 -0.297 0.000 0.954 44 V CB 2.075 33.778 31.823 -0.199 0.000 1.022 44 V HN 0.782 nan 8.190 nan 0.000 0.427 45 L N 7.305 128.495 121.223 -0.054 0.000 2.439 45 L HA 0.878 5.218 4.340 0.000 0.000 0.270 45 L C -0.794 176.121 176.870 0.075 0.000 0.972 45 L CA -0.186 54.698 54.840 0.073 0.000 0.836 45 L CB 1.846 44.079 42.059 0.290 0.000 1.255 45 L HN 0.791 nan 8.230 nan 0.000 0.404 46 V N 1.583 121.521 119.914 0.039 0.000 3.126 46 V HA 0.897 5.017 4.120 0.000 0.000 0.314 46 V C -1.167 174.959 176.094 0.052 0.000 1.138 46 V CA -0.332 61.971 62.300 0.004 0.000 1.034 46 V CB 1.915 33.699 31.823 -0.065 0.000 1.075 46 V HN 1.157 nan 8.190 nan 0.000 0.442 47 H N 0.443 119.510 119.070 -0.005 0.000 2.930 47 H HA 0.877 5.433 4.556 0.000 0.000 0.371 47 H C -0.598 174.722 175.328 -0.013 0.000 1.169 47 H CA -0.407 55.622 56.048 -0.031 0.000 1.157 47 H CB 1.896 31.654 29.762 -0.007 0.000 1.789 47 H HN 1.078 nan 8.280 nan 0.000 0.547 48 A N 2.494 125.409 122.820 0.159 0.000 2.985 48 A HA 0.710 5.030 4.320 0.000 0.000 0.303 48 A C 0.658 178.385 177.584 0.238 0.000 1.048 48 A CA -0.012 52.120 52.037 0.157 0.000 1.016 48 A CB -1.090 18.003 19.000 0.155 0.000 1.118 48 A HN 1.813 nan 8.150 nan 0.000 0.529 49 G N -0.783 108.265 108.800 0.414 0.000 2.712 49 G HA2 0.474 4.435 3.960 0.000 0.000 0.686 49 G HA3 0.474 4.435 3.960 0.000 0.000 0.686 49 G C -0.364 174.594 174.900 0.097 0.000 1.181 49 G CA -0.364 44.861 45.100 0.207 0.000 0.762 49 G HN 1.900 nan 8.290 nan 0.000 0.641 50 A N 0.986 123.805 122.820 -0.001 0.000 2.311 50 A HA 1.104 5.424 4.320 0.000 0.000 0.306 50 A C 0.865 178.433 177.584 -0.027 0.000 1.189 50 A CA 0.909 52.925 52.037 -0.035 0.000 0.791 50 A CB 1.237 20.195 19.000 -0.069 0.000 1.172 50 A HN 2.720 nan 8.150 nan 0.000 0.481 51 G N 0.437 109.209 108.800 -0.046 0.000 2.687 51 G HA2 0.348 4.308 3.960 0.000 0.000 0.106 51 G HA3 0.348 4.308 3.960 0.000 0.000 0.106 51 G C -1.515 173.388 174.900 0.005 0.000 1.082 51 G CA 0.179 45.250 45.100 -0.048 0.000 1.394 51 G HN 1.180 nan 8.290 nan 0.000 0.627 52 Y N 2.159 122.272 120.300 -0.313 0.000 2.332 52 Y HA 0.733 5.283 4.550 0.000 0.000 0.325 52 Y C -1.484 174.162 175.900 -0.424 0.000 1.054 52 Y CA -1.454 56.504 58.100 -0.237 0.000 1.119 52 Y CB 1.179 39.567 38.460 -0.120 0.000 1.168 52 Y HN 0.495 nan 8.280 nan 0.000 0.439 53 H N 2.711 121.390 119.070 -0.652 0.000 2.673 53 H HA 0.423 4.979 4.556 0.000 0.000 0.293 53 H C 0.048 174.967 175.328 -0.681 0.000 1.065 53 H CA -0.597 55.095 56.048 -0.594 0.000 1.236 53 H CB 0.921 30.389 29.762 -0.490 0.000 1.389 53 H HN 0.570 nan 8.280 nan 0.000 0.481 54 S N 2.090 117.418 115.700 -0.619 0.000 2.573 54 S HA -0.027 4.443 4.470 0.000 0.000 0.277 54 S C 1.237 175.747 174.600 -0.149 0.000 1.346 54 S CA -0.647 57.300 58.200 -0.421 0.000 1.034 54 S CB 1.044 64.106 63.200 -0.229 0.000 0.879 54 S HN 0.657 nan 8.310 nan 0.000 0.528 55 E N 1.780 121.934 120.200 -0.078 0.000 2.160 55 E HA -0.153 4.197 4.350 0.000 0.000 0.195 55 E C 2.308 178.884 176.600 -0.040 0.000 0.991 55 E CA 1.585 57.965 56.400 -0.034 0.000 0.810 55 E CB -0.634 29.065 29.700 -0.003 0.000 0.742 55 E HN 0.919 nan 8.360 nan 0.000 0.466 56 S N 0.841 116.511 115.700 -0.051 0.000 2.423 56 S HA -0.066 4.404 4.470 0.000 0.000 0.231 56 S C 1.711 176.249 174.600 -0.103 0.000 1.014 56 S CA 0.818 58.978 58.200 -0.067 0.000 0.965 56 S CB -0.038 63.123 63.200 -0.065 0.000 0.785 56 S HN 0.150 nan 8.310 nan 0.000 0.495 57 K N 0.481 120.820 120.400 -0.101 0.000 2.358 57 K HA 0.462 4.782 4.320 0.000 0.000 0.200 57 K C 2.096 178.660 176.600 -0.059 0.000 1.030 57 K CA 0.416 56.604 56.287 -0.165 0.000 1.097 57 K CB 0.142 32.522 32.500 -0.200 0.000 0.862 57 K HN 0.374 nan 8.250 nan 0.000 0.534 58 A N 2.153 124.996 122.820 0.039 0.000 1.892 58 A HA -0.278 4.042 4.320 0.000 0.000 0.218 58 A C 2.045 179.657 177.584 0.047 0.000 1.188 58 A CA 1.887 53.984 52.037 0.100 0.000 0.631 58 A CB -0.315 18.690 19.000 0.008 0.000 0.822 58 A HN 0.104 nan 8.150 nan 0.000 0.447 59 K N -0.234 120.150 120.400 -0.026 0.000 2.034 59 K HA -0.195 4.126 4.320 0.000 0.000 0.214 59 K C 2.033 178.612 176.600 -0.034 0.000 1.051 59 K CA 1.983 58.249 56.287 -0.036 0.000 0.931 59 K CB -0.182 32.276 32.500 -0.070 0.000 0.715 59 K HN 0.516 nan 8.250 nan 0.000 0.446 60 E N -0.710 119.403 120.200 -0.145 0.000 2.077 60 E HA -0.195 4.156 4.350 0.000 0.000 0.193 60 E C 2.208 178.772 176.600 -0.059 0.000 0.989 60 E CA 1.318 57.604 56.400 -0.190 0.000 0.800 60 E CB -0.399 28.954 29.700 -0.579 0.000 0.746 60 E HN 0.398 nan 8.360 nan 0.000 0.452 61 Y N 1.450 121.742 120.300 -0.014 0.000 2.128 61 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 61 Y C 2.387 178.283 175.900 -0.006 0.000 1.154 61 Y CA 1.270 59.382 58.100 0.020 0.000 1.149 61 Y CB -0.281 38.187 38.460 0.013 0.000 0.976 61 Y HN -0.007 nan 8.280 nan 0.000 0.505 62 K N -1.231 119.247 120.400 0.131 0.000 2.148 62 K HA -0.212 4.108 4.320 0.000 0.000 0.204 62 K C 1.868 178.499 176.600 0.051 0.000 1.050 62 K CA 1.467 57.779 56.287 0.042 0.000 0.942 62 K CB -0.339 32.165 32.500 0.007 0.000 0.724 62 K HN 0.372 nan 8.250 nan 0.000 0.446 63 H N 0.784 119.856 119.070 0.003 0.000 2.357 63 H HA -0.070 4.486 4.556 0.000 0.000 0.301 63 H C 1.859 177.195 175.328 0.014 0.000 1.082 63 H CA 1.389 57.438 56.048 0.002 0.000 1.342 63 H CB -0.138 29.629 29.762 0.009 0.000 1.389 63 H HN -0.022 nan 8.280 nan 0.000 0.511 64 V N -0.581 119.334 119.914 0.001 0.000 2.515 64 V HA -0.201 3.920 4.120 0.000 0.000 0.250 64 V C 2.245 178.288 176.094 -0.086 0.000 1.058 64 V CA 1.941 64.209 62.300 -0.052 0.000 1.064 64 V CB -0.892 30.979 31.823 0.079 0.000 0.675 64 V HN 0.732 nan 8.190 nan 0.000 0.461 65 C N 0.014 119.282 119.300 -0.053 0.000 2.435 65 C HA -0.068 4.392 4.460 0.000 0.000 0.279 65 C C 2.592 177.508 174.990 -0.124 0.000 1.321 65 C CA 1.486 60.457 59.018 -0.077 0.000 1.752 65 C CB -1.017 26.683 27.740 -0.067 0.000 1.959 65 C HN 0.688 nan 8.230 nan 0.000 0.500 66 K N 0.756 121.066 120.400 -0.150 0.000 2.025 66 K HA -0.107 4.213 4.320 0.000 0.000 0.207 66 K C 2.338 178.825 176.600 -0.188 0.000 1.049 66 K CA 1.171 57.356 56.287 -0.170 0.000 0.933 66 K CB -0.198 32.207 32.500 -0.158 0.000 0.714 66 K HN 0.420 nan 8.250 nan 0.000 0.438 67 R N 0.057 120.406 120.500 -0.251 0.000 2.096 67 R HA -0.091 4.249 4.340 0.000 0.000 0.235 67 R C 2.367 178.583 176.300 -0.140 0.000 1.127 67 R CA 1.172 57.146 56.100 -0.211 0.000 0.968 67 R CB -0.363 29.780 30.300 -0.261 0.000 0.861 67 R HN 0.271 nan 8.270 nan 0.000 0.440 68 A N 0.675 123.419 122.820 -0.128 0.000 1.930 68 A HA -0.157 4.163 4.320 0.000 0.000 0.217 68 A C 2.466 179.988 177.584 -0.102 0.000 1.175 68 A CA 1.285 53.263 52.037 -0.099 0.000 0.627 68 A CB -0.705 18.241 19.000 -0.089 0.000 0.815 68 A HN 0.398 nan 8.150 nan 0.000 0.443 69 C N -0.790 118.436 119.300 -0.123 0.000 2.446 69 C HA -0.121 4.339 4.460 0.000 0.000 0.277 69 C C 2.927 177.844 174.990 -0.122 0.000 1.275 69 C CA 1.193 60.128 59.018 -0.139 0.000 1.727 69 C CB -1.348 26.286 27.740 -0.177 0.000 2.010 69 C HN 0.686 nan 8.230 nan 0.000 0.486 70 Q N 0.572 120.304 119.800 -0.112 0.000 2.050 70 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 70 Q C 2.283 178.242 176.000 -0.069 0.000 0.980 70 Q CA 1.170 56.920 55.803 -0.088 0.000 0.840 70 Q CB -0.197 28.491 28.738 -0.083 0.000 0.898 70 Q HN 0.565 nan 8.270 nan 0.000 0.424 71 K N 0.653 121.012 120.400 -0.069 0.000 2.103 71 K HA -0.126 4.195 4.320 0.000 0.000 0.207 71 K C 2.035 178.607 176.600 -0.046 0.000 1.048 71 K CA 1.325 57.580 56.287 -0.053 0.000 0.930 71 K CB -0.455 32.013 32.500 -0.053 0.000 0.716 71 K HN 0.218 nan 8.250 nan 0.000 0.444 72 A N 1.078 123.863 122.820 -0.057 0.000 1.873 72 A HA -0.130 4.190 4.320 0.000 0.000 0.215 72 A C 2.255 179.815 177.584 -0.041 0.000 1.186 72 A CA 1.284 53.292 52.037 -0.049 0.000 0.616 72 A CB -0.495 18.467 19.000 -0.064 0.000 0.823 72 A HN 0.142 nan 8.150 nan 0.000 0.442 73 I N 0.340 120.878 120.570 -0.054 0.000 2.286 73 I HA -0.235 3.935 4.170 0.000 0.000 0.248 73 I C 2.335 178.442 176.117 -0.016 0.000 1.115 73 I CA 1.595 62.873 61.300 -0.036 0.000 1.392 73 I CB -0.474 37.495 38.000 -0.051 0.000 1.065 73 I HN 0.417 nan 8.210 nan 0.000 0.418 74 E N 0.241 120.428 120.200 -0.023 0.000 2.058 74 E HA -0.251 4.099 4.350 0.000 0.000 0.194 74 E C 2.134 178.732 176.600 -0.003 0.000 0.997 74 E CA 1.054 57.446 56.400 -0.013 0.000 0.801 74 E CB -0.114 29.575 29.700 -0.019 0.000 0.746 74 E HN 0.314 nan 8.360 nan 0.000 0.450 75 K N 0.680 121.076 120.400 -0.006 0.000 2.026 75 K HA -0.124 4.196 4.320 0.000 0.000 0.208 75 K C 2.268 178.876 176.600 0.014 0.000 1.048 75 K CA 0.931 57.218 56.287 0.001 0.000 0.929 75 K CB -0.466 32.030 32.500 -0.006 0.000 0.713 75 K HN 0.203 nan 8.250 nan 0.000 0.439 76 L N 1.024 122.258 121.223 0.017 0.000 2.017 76 L HA -0.221 4.120 4.340 0.000 0.000 0.208 76 L C 2.579 179.490 176.870 0.068 0.000 1.073 76 L CA 1.370 56.235 54.840 0.042 0.000 0.745 76 L CB -0.484 41.602 42.059 0.044 0.000 0.894 76 L HN 0.252 nan 8.230 nan 0.000 0.432 77 Q N -0.261 119.568 119.800 0.048 0.000 2.226 77 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 77 Q C 2.023 178.047 176.000 0.039 0.000 0.975 77 Q CA 1.331 57.161 55.803 0.046 0.000 0.866 77 Q CB -0.195 28.558 28.738 0.025 0.000 0.915 77 Q HN 0.539 nan 8.270 nan 0.000 0.440 78 A N -0.001 122.838 122.820 0.032 0.000 2.259 78 A HA 0.314 4.634 4.320 0.000 0.000 0.208 78 A C 1.425 179.031 177.584 0.037 0.000 1.201 78 A CA 0.660 52.712 52.037 0.026 0.000 0.824 78 A CB -0.346 18.663 19.000 0.015 0.000 0.838 78 A HN 0.443 nan 8.150 nan 0.000 0.485 79 G N -1.800 107.036 108.800 0.060 0.000 2.143 79 G HA2 0.047 4.007 3.960 0.000 0.000 0.249 79 G HA3 0.047 4.007 3.960 0.000 0.000 0.249 79 G C 0.531 175.461 174.900 0.051 0.000 0.981 79 G CA 0.406 45.553 45.100 0.078 0.000 0.665 79 G HN 1.576 nan 8.290 nan 0.000 0.528 80 A N -0.529 122.310 122.820 0.032 0.000 2.386 80 A HA 0.691 5.011 4.320 0.000 0.000 0.246 80 A C 0.755 178.340 177.584 0.002 0.000 1.089 80 A CA 0.087 52.133 52.037 0.015 0.000 0.790 80 A CB 0.268 19.273 19.000 0.008 0.000 1.042 80 A HN 0.943 nan 8.150 nan 0.000 0.497 81 L N 0.363 121.583 121.223 -0.004 0.000 2.452 81 L HA 0.299 4.639 4.340 0.000 0.000 0.267 81 L C 1.897 178.756 176.870 -0.018 0.000 1.188 81 L CA 1.127 55.958 54.840 -0.015 0.000 0.821 81 L CB -0.099 41.954 42.059 -0.009 0.000 1.102 81 L HN 0.839 nan 8.230 nan 0.000 0.470 82 A N 1.057 123.861 122.820 -0.027 0.000 1.940 82 A HA -0.202 4.118 4.320 0.000 0.000 0.219 82 A C 2.134 179.712 177.584 -0.011 0.000 1.176 82 A CA 2.172 54.198 52.037 -0.019 0.000 0.631 82 A CB -1.096 17.892 19.000 -0.019 0.000 0.814 82 A HN 0.939 nan 8.150 nan 0.000 0.446 83 T N -2.156 112.390 114.554 -0.013 0.000 2.777 83 T HA -0.155 4.195 4.350 0.000 0.000 0.266 83 T C 1.397 176.090 174.700 -0.013 0.000 1.040 83 T CA 1.444 63.536 62.100 -0.014 0.000 1.141 83 T CB -0.511 68.347 68.868 -0.016 0.000 0.868 83 T HN 0.403 nan 8.240 nan 0.000 0.444 84 D N 1.813 122.207 120.400 -0.010 0.000 2.218 84 D HA 0.049 4.689 4.640 0.000 0.000 0.204 84 D C 2.393 178.686 176.300 -0.011 0.000 0.976 84 D CA 1.234 55.229 54.000 -0.008 0.000 0.853 84 D CB -0.357 40.441 40.800 -0.004 0.000 0.939 84 D HN 0.598 nan 8.370 nan 0.000 0.481 85 A N 0.876 123.690 122.820 -0.011 0.000 1.872 85 A HA -0.119 4.202 4.320 0.000 0.000 0.214 85 A C 2.496 180.069 177.584 -0.018 0.000 1.187 85 A CA 1.725 53.754 52.037 -0.014 0.000 0.614 85 A CB -0.760 18.234 19.000 -0.009 0.000 0.826 85 A HN 0.211 nan 8.150 nan 0.000 0.442 86 V N -2.625 117.280 119.914 -0.014 0.000 2.626 86 V HA -0.140 3.981 4.120 0.000 0.000 0.252 86 V C 2.154 178.234 176.094 -0.023 0.000 1.067 86 V CA 2.462 64.752 62.300 -0.017 0.000 1.081 86 V CB -1.799 30.020 31.823 -0.006 0.000 0.686 86 V HN 0.402 nan 8.190 nan 0.000 0.468 87 T N 1.153 115.694 114.554 -0.021 0.000 2.777 87 T HA 0.012 4.362 4.350 0.000 0.000 0.266 87 T C 2.197 176.882 174.700 -0.024 0.000 1.040 87 T CA 1.805 63.892 62.100 -0.022 0.000 1.141 87 T CB -0.472 68.385 68.868 -0.017 0.000 0.868 87 T HN 0.721 nan 8.240 nan 0.000 0.444 88 A N 1.534 124.340 122.820 -0.024 0.000 1.902 88 A HA 0.134 4.454 4.320 0.000 0.000 0.217 88 A C 2.642 180.204 177.584 -0.036 0.000 1.181 88 A CA 1.847 53.868 52.037 -0.027 0.000 0.623 88 A CB -1.115 17.870 19.000 -0.025 0.000 0.818 88 A HN 0.501 nan 8.150 nan 0.000 0.443 89 A N -0.380 122.415 122.820 -0.042 0.000 1.877 89 A HA -0.046 4.274 4.320 0.000 0.000 0.216 89 A C 2.087 179.638 177.584 -0.055 0.000 1.186 89 A CA 1.569 53.574 52.037 -0.054 0.000 0.620 89 A CB -0.526 18.439 19.000 -0.058 0.000 0.822 89 A HN 0.398 nan 8.150 nan 0.000 0.443 90 L N -0.211 120.983 121.223 -0.048 0.000 2.083 90 L HA -0.136 4.205 4.340 0.000 0.000 0.209 90 L C 2.650 179.498 176.870 -0.037 0.000 1.083 90 L CA 1.425 56.236 54.840 -0.048 0.000 0.752 90 L CB -1.190 40.845 42.059 -0.040 0.000 0.899 90 L HN 0.263 nan 8.230 nan 0.000 0.433 91 V N 0.046 119.942 119.914 -0.031 0.000 2.287 91 V HA -0.285 3.835 4.120 0.000 0.000 0.248 91 V C 2.612 178.687 176.094 -0.031 0.000 1.053 91 V CA 1.907 64.192 62.300 -0.026 0.000 1.027 91 V CB -0.404 31.406 31.823 -0.022 0.000 0.646 91 V HN 0.392 nan 8.190 nan 0.000 0.447 92 E N 0.269 120.445 120.200 -0.039 0.000 2.077 92 E HA -0.195 4.155 4.350 0.000 0.000 0.193 92 E C 2.022 178.597 176.600 -0.042 0.000 0.989 92 E CA 1.522 57.895 56.400 -0.045 0.000 0.800 92 E CB -0.380 29.286 29.700 -0.057 0.000 0.746 92 E HN 0.558 nan 8.360 nan 0.000 0.452 93 L N 0.274 121.472 121.223 -0.041 0.000 2.093 93 L HA -0.131 4.209 4.340 0.000 0.000 0.208 93 L C 2.423 179.284 176.870 -0.015 0.000 1.085 93 L CA 1.461 56.284 54.840 -0.028 0.000 0.755 93 L CB -0.328 41.701 42.059 -0.050 0.000 0.904 93 L HN 0.192 nan 8.230 nan 0.000 0.435 94 E N -0.107 120.081 120.200 -0.021 0.000 2.047 94 E HA -0.220 4.131 4.350 0.000 0.000 0.191 94 E C 1.655 178.241 176.600 -0.024 0.000 0.987 94 E CA 1.235 57.627 56.400 -0.012 0.000 0.799 94 E CB -0.087 29.607 29.700 -0.010 0.000 0.752 94 E HN 0.415 nan 8.360 nan 0.000 0.449 95 D N 0.826 121.205 120.400 -0.035 0.000 2.265 95 D HA -0.088 4.552 4.640 0.000 0.000 0.208 95 D C 0.815 177.061 176.300 -0.090 0.000 0.977 95 D CA 0.558 54.526 54.000 -0.053 0.000 0.871 95 D CB -0.261 40.511 40.800 -0.047 0.000 0.925 95 D HN -0.054 nan 8.370 nan 0.000 0.485 96 S N 1.057 116.703 115.700 -0.090 0.000 2.533 96 S HA 0.063 4.533 4.470 0.000 0.000 0.282 96 S C -1.512 172.938 174.600 -0.250 0.000 1.304 96 S CA -1.214 56.880 58.200 -0.177 0.000 1.063 96 S CB 1.189 64.354 63.200 -0.059 0.000 0.881 96 S HN -0.036 nan 8.310 nan 0.000 0.493 97 P HA 0.031 nan 4.420 nan 0.000 0.237 97 P C 0.354 177.518 177.300 -0.227 0.000 1.178 97 P CA 0.596 63.481 63.100 -0.358 0.000 0.766 97 P CB -0.093 31.363 31.700 -0.408 0.000 0.876 98 F N 0.522 120.485 119.950 0.021 0.000 2.765 98 F HA 0.131 4.658 4.527 0.000 0.000 0.302 98 F C 1.423 177.260 175.800 0.061 0.000 1.111 98 F CA -0.137 57.860 58.000 -0.005 0.000 1.359 98 F CB -1.285 37.642 39.000 -0.122 0.000 1.097 98 F HN -0.136 nan 8.300 nan 0.000 0.577 99 T N -2.343 112.323 114.554 0.187 0.000 2.859 99 T HA 0.201 4.551 4.350 0.000 0.000 0.281 99 T C 0.114 174.886 174.700 0.121 0.000 1.005 99 T CA -0.867 61.340 62.100 0.178 0.000 1.025 99 T CB 1.561 70.512 68.868 0.137 0.000 0.977 99 T HN 0.223 nan 8.240 nan 0.000 0.458 100 N N 1.768 120.542 118.700 0.122 0.000 2.971 100 N HA 0.404 5.144 4.740 0.000 0.000 0.294 100 N C -0.584 174.970 175.510 0.072 0.000 1.210 100 N CA -0.421 52.684 53.050 0.092 0.000 1.157 100 N CB -0.485 38.056 38.487 0.090 0.000 1.450 100 N HN 0.881 nan 8.380 nan 0.000 0.527 101 A N 1.166 124.020 122.820 0.057 0.000 2.583 101 A HA 0.568 4.888 4.320 0.000 0.000 0.298 101 A C 0.220 177.820 177.584 0.025 0.000 1.055 101 A CA -0.170 51.892 52.037 0.041 0.000 0.714 101 A CB 0.627 19.649 19.000 0.037 0.000 1.277 101 A HN 0.675 nan 8.150 nan 0.000 0.406 105 S N 1.055 116.775 115.700 0.033 0.000 2.563 105 S HA 0.122 4.592 4.470 0.000 0.000 0.284 105 S C 0.609 175.234 174.600 0.042 0.000 1.331 105 S CA -0.055 58.169 58.200 0.040 0.000 1.047 105 S CB 0.340 63.556 63.200 0.028 0.000 0.859 105 S HN 0.486 nan 8.310 nan 0.000 0.514 106 N N 0.872 119.605 118.700 0.056 0.000 2.412 106 N HA 0.045 4.785 4.740 0.000 0.000 0.254 106 N C -0.891 174.640 175.510 0.035 0.000 1.232 106 N CA -0.393 52.696 53.050 0.065 0.000 0.880 106 N CB 0.130 38.662 38.487 0.074 0.000 1.076 106 N HN 0.263 nan 8.380 nan 0.000 0.458 107 L N 2.786 124.025 121.223 0.026 0.000 2.349 107 L HA 0.147 4.487 4.340 0.000 0.000 0.275 107 L C 0.810 177.675 176.870 -0.007 0.000 1.115 107 L CA -0.326 54.463 54.840 -0.084 0.000 0.820 107 L CB 0.442 42.315 42.059 -0.309 0.000 1.135 107 L HN 0.641 nan 8.230 nan 0.000 0.445 108 N N 2.646 121.321 118.700 -0.042 0.000 2.290 108 N HA 0.005 4.745 4.740 0.000 0.000 0.269 108 N C 1.020 176.594 175.510 0.108 0.000 1.295 108 N CA -0.206 52.863 53.050 0.030 0.000 0.932 108 N CB 0.065 38.552 38.487 -0.001 0.000 1.128 108 N HN 0.597 nan 8.380 nan 0.000 0.532 109 L N -1.526 119.757 121.223 0.101 0.000 2.129 109 L HA -0.137 4.204 4.340 0.000 0.000 0.212 109 L C 1.273 178.259 176.870 0.194 0.000 1.087 109 L CA 1.416 56.342 54.840 0.144 0.000 0.757 109 L CB -0.266 41.805 42.059 0.021 0.000 0.896 109 L HN 0.436 nan 8.230 nan 0.000 0.434 110 L N -0.514 120.739 121.223 0.051 0.000 2.592 110 L HA 0.214 4.555 4.340 0.000 0.000 0.227 110 L C 1.402 178.200 176.870 -0.121 0.000 1.127 110 L CA 0.989 55.840 54.840 0.018 0.000 0.884 110 L CB -0.392 41.635 42.059 -0.053 0.000 1.065 110 L HN 0.346 nan 8.230 nan 0.000 0.457 111 G N -0.312 108.230 108.800 -0.430 0.000 2.160 111 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 111 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 111 G C 0.235 174.796 174.900 -0.566 0.000 1.022 111 G CA 0.047 44.418 45.100 -1.214 0.000 0.741 111 G HN 0.388 nan 8.290 nan 0.000 0.508 112 E N -1.086 118.924 120.200 -0.316 0.000 2.263 112 E HA 0.686 5.036 4.350 0.000 0.000 0.264 112 E C 0.057 176.576 176.600 -0.134 0.000 0.923 112 E CA -1.047 55.238 56.400 -0.192 0.000 0.802 112 E CB 1.678 31.299 29.700 -0.132 0.000 1.228 112 E HN 0.249 nan 8.360 nan 0.000 0.417 113 I N 2.000 122.512 120.570 -0.097 0.000 2.321 113 I HA 0.229 4.399 4.170 0.000 0.000 0.291 113 I C -0.405 175.695 176.117 -0.029 0.000 0.998 113 I CA -0.112 61.156 61.300 -0.054 0.000 1.227 113 I CB 1.034 39.008 38.000 -0.044 0.000 1.368 113 I HN 0.326 nan 8.210 nan 0.000 0.466 114 E N 5.659 125.856 120.200 -0.006 0.000 2.241 114 E HA 0.418 4.768 4.350 0.000 0.000 0.263 114 E C -1.466 175.155 176.600 0.035 0.000 0.882 114 E CA -0.612 55.797 56.400 0.015 0.000 0.769 114 E CB 2.072 31.783 29.700 0.020 0.000 1.185 114 E HN 0.544 nan 8.360 nan 0.000 0.415 115 C N 2.097 121.423 119.300 0.043 0.000 2.397 115 C HA 0.529 4.989 4.460 0.000 0.000 0.343 115 C C -0.379 174.654 174.990 0.070 0.000 1.188 115 C CA -0.875 58.175 59.018 0.053 0.000 1.992 115 C CB 0.813 28.580 27.740 0.045 0.000 2.358 115 C HN 0.664 nan 8.230 nan 0.000 0.518 116 D N 0.839 121.283 120.400 0.074 0.000 2.498 116 D HA 0.725 5.365 4.640 0.000 0.000 0.247 116 D C -0.559 175.781 176.300 0.066 0.000 1.070 116 D CA 0.204 54.258 54.000 0.090 0.000 0.842 116 D CB 1.981 42.841 40.800 0.100 0.000 1.361 116 D HN 0.850 nan 8.370 nan 0.000 0.484 117 A N 0.973 123.826 122.820 0.055 0.000 2.604 117 A HA 0.763 5.083 4.320 0.000 0.000 0.295 117 A C -0.922 176.647 177.584 -0.025 0.000 1.067 117 A CA -0.618 51.431 52.037 0.019 0.000 0.683 117 A CB 1.656 20.660 19.000 0.006 0.000 1.281 117 A HN 0.569 nan 8.150 nan 0.000 0.407 118 S N 0.470 116.144 115.700 -0.044 0.000 2.596 118 S HA 0.876 5.347 4.470 0.000 0.000 0.270 118 S C -0.762 173.774 174.600 -0.107 0.000 1.155 118 S CA -0.237 57.875 58.200 -0.147 0.000 0.827 118 S CB 1.261 64.456 63.200 -0.008 0.000 1.130 118 S HN 2.092 nan 8.310 nan 0.000 0.467 122 G N 2.912 111.675 108.800 -0.062 0.000 2.422 122 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 122 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 122 G C 1.235 176.115 174.900 -0.033 0.000 1.140 122 G CA 0.827 45.891 45.100 -0.060 0.000 0.775 122 G HN 0.438 nan 8.290 nan 0.000 0.545 123 K N 0.778 121.164 120.400 -0.023 0.000 2.007 123 K HA -0.074 4.246 4.320 0.000 0.000 0.206 123 K C 2.760 179.353 176.600 -0.011 0.000 1.047 123 K CA 1.619 57.898 56.287 -0.013 0.000 0.937 123 K CB -0.128 32.364 32.500 -0.012 0.000 0.718 123 K HN 0.420 nan 8.250 nan 0.000 0.438 124 S N 0.169 115.860 115.700 -0.013 0.000 2.501 124 S HA 0.069 4.539 4.470 0.000 0.000 0.220 124 S C 1.133 175.727 174.600 -0.009 0.000 0.997 124 S CA 0.346 58.542 58.200 -0.006 0.000 0.919 124 S CB -0.183 63.016 63.200 -0.001 0.000 0.778 124 S HN 0.455 nan 8.310 nan 0.000 0.523 125 L N -0.183 121.021 121.223 -0.031 0.000 4.696 125 L HA -0.240 4.100 4.340 0.000 0.000 0.425 125 L C 0.332 177.192 176.870 -0.016 0.000 1.115 125 L CA 0.466 55.272 54.840 -0.057 0.000 0.996 125 L CB -2.635 39.408 42.059 -0.026 0.000 2.077 125 L HN 0.476 nan 8.230 nan 0.000 0.792 126 N N -0.615 118.092 118.700 0.012 0.000 2.467 126 N HA 0.555 5.295 4.740 0.000 0.000 0.262 126 N C -0.533 175.059 175.510 0.136 0.000 1.234 126 N CA -0.313 52.772 53.050 0.059 0.000 0.952 126 N CB 0.660 39.166 38.487 0.033 0.000 1.158 126 N HN 0.166 nan 8.380 nan 0.000 0.463 127 F N -0.074 119.856 119.950 -0.034 0.000 2.613 127 F HA 0.696 5.223 4.527 0.000 0.000 0.314 127 F C -0.458 175.324 175.800 -0.029 0.000 1.075 127 F CA -0.393 57.600 58.000 -0.012 0.000 0.945 127 F CB 1.864 40.911 39.000 0.078 0.000 1.310 127 F HN 0.398 nan 8.300 nan 0.000 0.467 128 G N 2.007 110.256 108.800 -0.919 0.000 2.731 128 G HA2 0.806 4.767 3.960 0.000 0.000 0.298 128 G HA3 0.806 4.767 3.960 0.000 0.000 0.298 128 G C -2.287 172.039 174.900 -0.956 0.000 1.424 128 G CA -0.344 44.329 45.100 -0.712 0.000 1.029 128 G HN 1.239 nan 8.290 nan 0.000 0.518 129 A N 0.219 122.700 122.820 -0.565 0.000 2.605 129 A HA 0.916 5.236 4.320 0.000 0.000 0.294 129 A C -0.869 176.759 177.584 0.073 0.000 1.062 129 A CA -0.152 51.700 52.037 -0.308 0.000 0.682 129 A CB 1.532 20.293 19.000 -0.397 0.000 1.278 129 A HN 2.272 nan 8.150 nan 0.000 0.410 130 V N -1.260 118.728 119.914 0.123 0.000 2.876 130 V HA 1.028 5.149 4.120 0.000 0.000 0.312 130 V C 0.031 176.297 176.094 0.286 0.000 1.085 130 V CA -0.011 62.403 62.300 0.191 0.000 0.945 130 V CB 1.487 33.339 31.823 0.048 0.000 1.017 130 V HN 2.002 nan 8.190 nan 0.000 0.428 131 G N 1.003 109.971 108.800 0.279 0.000 2.620 131 G HA2 0.754 4.715 3.960 0.000 0.000 0.301 131 G HA3 0.754 4.715 3.960 0.000 0.000 0.301 131 G C 0.290 175.256 174.900 0.109 0.000 1.347 131 G CA -0.270 44.978 45.100 0.247 0.000 0.971 131 G HN 2.351 nan 8.290 nan 0.000 0.488 132 A N -0.410 122.469 122.820 0.099 0.000 2.640 132 A HA -0.154 4.166 4.320 0.000 0.000 0.300 132 A C 0.225 177.838 177.584 0.048 0.000 1.499 132 A CA 1.060 53.135 52.037 0.063 0.000 0.759 132 A CB -1.737 17.294 19.000 0.053 0.000 1.048 132 A HN 1.876 nan 8.150 nan 0.000 0.450 133 L N 1.312 122.571 121.223 0.060 0.000 2.260 133 L HA 0.691 5.031 4.340 0.000 0.000 0.289 133 L C 0.474 177.377 176.870 0.055 0.000 1.057 133 L CA 0.805 55.686 54.840 0.068 0.000 0.811 133 L CB 1.316 43.424 42.059 0.082 0.000 1.184 133 L HN 0.871 nan 8.230 nan 0.000 0.429 134 S N 2.403 118.126 115.700 0.038 0.000 2.689 134 S HA 0.844 5.314 4.470 0.000 0.000 0.306 134 S C 0.703 175.307 174.600 0.006 0.000 1.104 134 S CA -0.182 58.017 58.200 -0.002 0.000 0.973 134 S CB 1.568 64.734 63.200 -0.057 0.000 1.121 134 S HN 1.628 nan 8.310 nan 0.000 0.523 135 G N -0.062 108.731 108.800 -0.011 0.000 2.162 135 G HA2 -0.172 3.788 3.960 0.000 0.000 0.260 135 G HA3 -0.172 3.788 3.960 0.000 0.000 0.260 135 G C -0.168 174.858 174.900 0.211 0.000 0.976 135 G CA 0.388 45.507 45.100 0.030 0.000 0.655 135 G HN 0.723 nan 8.290 nan 0.000 0.533 136 I N 0.191 120.858 120.570 0.162 0.000 2.465 136 I HA 0.332 4.503 4.170 0.000 0.000 0.291 136 I C 1.136 177.297 176.117 0.074 0.000 1.014 136 I CA -0.858 60.525 61.300 0.138 0.000 1.093 136 I CB 1.499 39.584 38.000 0.143 0.000 1.267 136 I HN 0.115 nan 8.210 nan 0.000 0.431 137 K N 4.763 125.195 120.400 0.053 0.000 2.025 137 K HA -0.041 4.279 4.320 0.000 0.000 0.207 137 K C 0.048 176.661 176.600 0.021 0.000 1.049 137 K CA 1.484 57.788 56.287 0.028 0.000 0.933 137 K CB 0.239 32.749 32.500 0.016 0.000 0.714 137 K HN 0.565 nan 8.250 nan 0.000 0.438 138 N N 0.839 119.554 118.700 0.024 0.000 2.800 138 N HA 0.165 4.906 4.740 0.000 0.000 0.240 138 N C -2.388 173.137 175.510 0.024 0.000 1.096 138 N CA -1.411 51.649 53.050 0.017 0.000 0.877 138 N CB 1.846 40.338 38.487 0.008 0.000 1.138 138 N HN -0.031 nan 8.380 nan 0.000 0.509 139 P HA -0.235 nan 4.420 nan 0.000 0.216 139 P C 1.583 178.889 177.300 0.011 0.000 1.153 139 P CA 0.688 63.805 63.100 0.029 0.000 0.858 139 P CB 0.409 32.128 31.700 0.032 0.000 0.789 140 V N -0.658 119.256 119.914 0.000 0.000 2.469 140 V HA -0.256 3.864 4.120 0.000 0.000 0.251 140 V C 2.093 178.178 176.094 -0.015 0.000 1.064 140 V CA 2.457 64.747 62.300 -0.017 0.000 1.066 140 V CB -1.132 30.680 31.823 -0.019 0.000 0.667 140 V HN 0.106 nan 8.190 nan 0.000 0.461 141 S N -0.440 115.262 115.700 0.003 0.000 2.382 141 S HA -0.149 4.321 4.470 0.000 0.000 0.228 141 S C 1.815 176.436 174.600 0.036 0.000 1.027 141 S CA 1.591 59.800 58.200 0.016 0.000 0.991 141 S CB -0.120 63.093 63.200 0.022 0.000 0.823 141 S HN 0.549 nan 8.310 nan 0.000 0.469 142 V N 1.913 121.852 119.914 0.042 0.000 2.307 142 V HA -0.132 3.988 4.120 0.000 0.000 0.245 142 V C 2.652 178.733 176.094 -0.022 0.000 1.045 142 V CA 1.574 63.917 62.300 0.072 0.000 1.024 142 V CB -1.277 30.586 31.823 0.068 0.000 0.651 142 V HN 0.521 nan 8.190 nan 0.000 0.449 143 A N 0.722 123.500 122.820 -0.071 0.000 1.940 143 A HA -0.294 4.026 4.320 0.000 0.000 0.219 143 A C 2.086 179.585 177.584 -0.141 0.000 1.176 143 A CA 2.378 54.321 52.037 -0.156 0.000 0.631 143 A CB -0.872 18.031 19.000 -0.162 0.000 0.814 143 A HN 0.613 nan 8.150 nan 0.000 0.446 144 N N -0.592 118.065 118.700 -0.071 0.000 2.142 144 N HA -0.181 4.559 4.740 0.000 0.000 0.186 144 N C 1.810 177.317 175.510 -0.005 0.000 1.023 144 N CA 1.663 54.687 53.050 -0.043 0.000 0.852 144 N CB -0.250 38.226 38.487 -0.018 0.000 0.998 144 N HN 0.302 nan 8.380 nan 0.000 0.424 145 R N 0.263 120.793 120.500 0.050 0.000 2.115 145 R HA 0.156 4.496 4.340 0.000 0.000 0.230 145 R C 1.991 178.398 176.300 0.178 0.000 1.111 145 R CA 0.897 57.085 56.100 0.147 0.000 0.976 145 R CB -0.612 29.838 30.300 0.249 0.000 0.870 145 R HN 0.340 nan 8.270 nan 0.000 0.445 146 L N -0.264 120.942 121.223 -0.028 0.000 2.093 146 L HA -0.117 4.224 4.340 0.000 0.000 0.208 146 L C 2.316 179.132 176.870 -0.091 0.000 1.085 146 L CA 1.042 55.749 54.840 -0.221 0.000 0.755 146 L CB -0.396 41.376 42.059 -0.479 0.000 0.904 146 L HN 0.254 nan 8.230 nan 0.000 0.435 147 L N -0.869 120.301 121.223 -0.088 0.000 2.017 147 L HA -0.274 4.066 4.340 0.000 0.000 0.208 147 L C 2.691 179.561 176.870 -0.000 0.000 1.073 147 L CA 1.447 56.253 54.840 -0.057 0.000 0.745 147 L CB -0.160 41.854 42.059 -0.075 0.000 0.894 147 L HN 0.364 nan 8.230 nan 0.000 0.432 148 C N 0.134 119.448 119.300 0.024 0.000 2.413 148 C HA -0.141 4.319 4.460 0.000 0.000 0.276 148 C C 2.664 177.695 174.990 0.068 0.000 1.236 148 C CA 0.646 59.691 59.018 0.045 0.000 1.735 148 C CB -0.925 26.850 27.740 0.057 0.000 2.031 148 C HN 0.561 nan 8.230 nan 0.000 0.474 149 E N 0.573 120.840 120.200 0.112 0.000 2.077 149 E HA -0.110 4.241 4.350 0.000 0.000 0.193 149 E C 2.396 179.052 176.600 0.093 0.000 0.989 149 E CA 1.619 58.104 56.400 0.141 0.000 0.800 149 E CB -0.899 28.958 29.700 0.262 0.000 0.746 149 E HN 0.728 nan 8.360 nan 0.000 0.452 150 G N 1.308 110.145 108.800 0.061 0.000 2.442 150 G HA2 -0.280 3.681 3.960 0.000 0.000 0.219 150 G HA3 -0.280 3.681 3.960 0.000 0.000 0.219 150 G C 1.560 176.482 174.900 0.036 0.000 1.141 150 G CA 0.484 45.607 45.100 0.039 0.000 0.763 150 G HN 0.150 nan 8.290 nan 0.000 0.554 151 Q N 0.351 120.172 119.800 0.034 0.000 2.119 151 Q HA 0.015 4.355 4.340 0.000 0.000 0.201 151 Q C 2.543 178.562 176.000 0.032 0.000 0.972 151 Q CA 0.954 56.774 55.803 0.028 0.000 0.847 151 Q CB -0.226 28.526 28.738 0.023 0.000 0.903 151 Q HN 0.493 nan 8.270 nan 0.000 0.433 152 K N -0.550 119.875 120.400 0.042 0.000 2.211 152 K HA -0.059 4.261 4.320 0.000 0.000 0.203 152 K C 1.920 178.544 176.600 0.040 0.000 1.050 152 K CA 1.029 57.340 56.287 0.041 0.000 0.945 152 K CB -0.167 32.365 32.500 0.053 0.000 0.732 152 K HN 0.230 nan 8.250 nan 0.000 0.451 153 G N 1.305 110.131 108.800 0.044 0.000 2.534 153 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 153 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 153 G C 1.218 176.136 174.900 0.030 0.000 1.128 153 G CA 0.319 45.443 45.100 0.040 0.000 0.784 153 G HN 0.213 nan 8.290 nan 0.000 0.542 154 K N -0.540 119.875 120.400 0.026 0.000 2.167 154 K HA 0.087 4.407 4.320 0.000 0.000 0.203 154 K C 0.486 177.097 176.600 0.018 0.000 1.052 154 K CA 0.116 56.415 56.287 0.020 0.000 0.956 154 K CB -0.029 32.482 32.500 0.018 0.000 0.735 154 K HN 0.180 nan 8.250 nan 0.000 0.451 155 L N 2.335 123.569 121.223 0.019 0.000 2.650 155 L HA 0.055 4.395 4.340 0.000 0.000 0.239 155 L C -0.503 176.377 176.870 0.016 0.000 1.412 155 L CA 0.374 55.224 54.840 0.016 0.000 1.219 155 L CB -1.068 41.001 42.059 0.016 0.000 1.534 155 L HN 0.015 nan 8.230 nan 0.000 0.430 156 S N 1.300 117.010 115.700 0.016 0.000 3.394 156 S HA -0.030 4.441 4.470 0.000 0.000 0.490 156 S C 0.296 174.907 174.600 0.019 0.000 0.702 156 S CA 0.566 58.776 58.200 0.016 0.000 1.358 156 S CB -0.687 62.521 63.200 0.013 0.000 1.128 156 S HN 0.810 nan 8.310 nan 0.000 0.775 157 A N 2.619 125.452 122.820 0.022 0.000 3.277 157 A HA 0.708 5.028 4.320 0.000 0.000 0.281 157 A C 0.932 178.533 177.584 0.028 0.000 1.179 157 A CA 0.694 52.747 52.037 0.026 0.000 0.879 157 A CB -0.044 18.975 19.000 0.033 0.000 1.374 157 A HN 2.402 nan 8.150 nan 0.000 0.590 158 G N 2.018 110.832 108.800 0.024 0.000 2.581 158 G HA2 -0.223 3.737 3.960 0.000 0.000 0.289 158 G HA3 -0.223 3.737 3.960 0.000 0.000 0.289 158 G C 0.389 175.304 174.900 0.025 0.000 1.303 158 G CA 0.446 45.560 45.100 0.024 0.000 0.931 158 G HN 1.823 nan 8.290 nan 0.000 0.555 159 R N -0.400 120.116 120.500 0.025 0.000 2.694 159 R HA 0.426 4.766 4.340 0.000 0.000 0.268 159 R C 0.691 177.008 176.300 0.028 0.000 1.061 159 R CA -0.512 55.602 56.100 0.024 0.000 1.133 159 R CB 0.305 30.619 30.300 0.022 0.000 1.020 159 R HN 0.509 nan 8.270 nan 0.000 0.475 160 I N 2.659 123.242 120.570 0.023 0.000 2.826 160 I HA -0.054 4.116 4.170 0.000 0.000 0.295 160 I C -1.619 174.515 176.117 0.028 0.000 1.213 160 I CA -1.090 60.224 61.300 0.023 0.000 1.436 160 I CB -0.067 37.941 38.000 0.014 0.000 1.348 160 I HN 0.499 nan 8.210 nan 0.000 0.570 161 P HA 0.203 nan 4.420 nan 0.000 0.273 161 P C -2.443 174.863 177.300 0.009 0.000 1.250 161 P CA -0.894 62.234 63.100 0.047 0.000 0.793 161 P CB -0.177 31.567 31.700 0.074 0.000 1.011 162 P HA 0.046 nan 4.420 nan 0.000 0.271 162 P C 0.331 177.566 177.300 -0.108 0.000 1.216 162 P CA -0.124 62.929 63.100 -0.077 0.000 0.776 162 P CB 0.242 31.849 31.700 -0.156 0.000 0.881 163 C N 0.648 119.930 119.300 -0.030 0.000 3.188 163 C HA 0.477 4.937 4.460 0.000 0.000 0.315 163 C C 0.150 175.173 174.990 0.054 0.000 1.285 163 C CA -0.274 58.740 59.018 -0.006 0.000 1.729 163 C CB -0.954 26.857 27.740 0.118 0.000 2.257 163 C HN 0.427 nan 8.230 nan 0.000 0.645 164 F N 2.398 122.280 119.950 -0.113 0.000 2.579 164 F HA 0.805 5.332 4.527 0.000 0.000 0.325 164 F C -1.263 174.461 175.800 -0.127 0.000 1.162 164 F CA -2.329 55.618 58.000 -0.087 0.000 0.946 164 F CB 0.988 40.017 39.000 0.048 0.000 1.211 164 F HN 0.071 nan 8.300 nan 0.000 0.447 165 L N 6.722 127.800 121.223 -0.241 0.000 2.370 165 L HA 0.858 5.198 4.340 0.000 0.000 0.266 165 L C -0.666 175.978 176.870 -0.376 0.000 1.002 165 L CA -1.318 53.296 54.840 -0.378 0.000 0.818 165 L CB 2.125 43.987 42.059 -0.328 0.000 1.325 165 L HN 0.492 nan 8.230 nan 0.000 0.418 166 V N -1.268 118.438 119.914 -0.345 0.000 3.126 166 V HA 0.983 5.104 4.120 0.000 0.000 0.314 166 V C 0.565 176.609 176.094 -0.084 0.000 1.138 166 V CA 0.162 62.334 62.300 -0.214 0.000 1.034 166 V CB 1.078 32.736 31.823 -0.276 0.000 1.075 166 V HN 0.964 nan 8.190 nan 0.000 0.442 167 G N 1.269 110.054 108.800 -0.025 0.000 2.627 167 G HA2 -0.402 3.558 3.960 0.000 0.000 0.312 167 G HA3 -0.402 3.558 3.960 0.000 0.000 0.312 167 G C 0.795 175.727 174.900 0.053 0.000 1.299 167 G CA 1.569 46.675 45.100 0.010 0.000 0.989 167 G HN 1.666 nan 8.290 nan 0.000 0.547 168 E N 0.920 121.149 120.200 0.048 0.000 2.085 168 E HA 0.009 4.359 4.350 0.000 0.000 0.194 168 E C 2.688 179.379 176.600 0.152 0.000 0.994 168 E CA 2.705 59.163 56.400 0.096 0.000 0.801 168 E CB -1.165 28.568 29.700 0.055 0.000 0.743 168 E HN 0.905 nan 8.360 nan 0.000 0.453 169 G N 0.041 108.894 108.800 0.088 0.000 2.422 169 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 169 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 169 G C 1.703 176.676 174.900 0.121 0.000 1.146 169 G CA 1.047 46.202 45.100 0.092 0.000 0.769 169 G HN 0.460 nan 8.290 nan 0.000 0.547 170 A N 0.019 122.886 122.820 0.079 0.000 1.898 170 A HA -0.004 4.316 4.320 0.000 0.000 0.216 170 A C 2.174 179.866 177.584 0.179 0.000 1.181 170 A CA 1.646 53.727 52.037 0.072 0.000 0.620 170 A CB -0.656 18.354 19.000 0.017 0.000 0.819 170 A HN 0.470 nan 8.150 nan 0.000 0.442 171 Y N 0.406 120.753 120.300 0.078 0.000 2.114 171 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 171 Y C 2.501 178.471 175.900 0.116 0.000 1.143 171 Y CA 2.074 60.225 58.100 0.085 0.000 1.135 171 Y CB -0.201 38.288 38.460 0.049 0.000 0.980 171 Y HN 0.132 nan 8.280 nan 0.000 0.499 172 R N -0.478 120.079 120.500 0.096 0.000 2.091 172 R HA -0.247 4.093 4.340 0.000 0.000 0.238 172 R C 2.097 178.426 176.300 0.047 0.000 1.136 172 R CA 1.789 57.898 56.100 0.015 0.000 0.959 172 R CB -1.673 28.702 30.300 0.125 0.000 0.856 172 R HN 0.648 nan 8.270 nan 0.000 0.437 173 W N 1.014 122.291 121.300 -0.037 0.000 2.363 173 W HA -0.166 4.494 4.660 0.000 0.000 0.296 173 W C 2.196 178.720 176.519 0.009 0.000 1.212 173 W CA 2.062 59.413 57.345 0.009 0.000 1.260 173 W CB -0.171 29.252 29.460 -0.062 0.000 1.131 173 W HN 0.166 nan 8.180 nan 0.000 0.530 174 A N -0.314 122.662 122.820 0.260 0.000 1.845 174 A HA -0.194 4.126 4.320 0.000 0.000 0.215 174 A C 1.993 179.534 177.584 -0.072 0.000 1.195 174 A CA 2.340 54.452 52.037 0.125 0.000 0.616 174 A CB -1.335 17.707 19.000 0.070 0.000 0.832 174 A HN 0.134 nan 8.150 nan 0.000 0.443 175 V N 1.010 120.786 119.914 -0.230 0.000 2.252 175 V HA -0.288 3.832 4.120 0.000 0.000 0.249 175 V C 2.066 178.053 176.094 -0.177 0.000 1.056 175 V CA 2.464 64.613 62.300 -0.252 0.000 1.022 175 V CB -0.965 30.615 31.823 -0.405 0.000 0.641 175 V HN 0.528 nan 8.190 nan 0.000 0.445 176 D N -1.094 119.203 120.400 -0.172 0.000 2.311 176 D HA -0.136 4.505 4.640 0.000 0.000 0.212 176 D C 1.561 177.635 176.300 -0.377 0.000 0.972 176 D CA 1.132 54.996 54.000 -0.227 0.000 0.887 176 D CB -0.288 40.383 40.800 -0.214 0.000 0.915 176 D HN 0.612 nan 8.370 nan 0.000 0.497 177 H N -1.453 117.377 119.070 -0.400 0.000 2.542 177 H HA 0.389 4.945 4.556 0.000 0.000 0.283 177 H C 1.300 176.486 175.328 -0.235 0.000 1.059 177 H CA 0.337 56.138 56.048 -0.412 0.000 1.162 177 H CB 0.599 29.948 29.762 -0.688 0.000 1.539 177 H HN 0.079 nan 8.280 nan 0.000 0.543 178 G N 0.862 109.594 108.800 -0.113 0.000 2.137 178 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 178 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 178 G C 0.010 174.883 174.900 -0.045 0.000 1.002 178 G CA 0.002 45.055 45.100 -0.079 0.000 0.702 178 G HN 0.352 nan 8.290 nan 0.000 0.515 179 I N 1.181 121.728 120.570 -0.038 0.000 2.331 179 I HA 0.279 4.449 4.170 0.000 0.000 0.292 179 I C -1.799 174.303 176.117 -0.024 0.000 0.998 179 I CA -2.349 58.943 61.300 -0.013 0.000 1.267 179 I CB 1.404 39.415 38.000 0.018 0.000 1.386 179 I HN -0.143 nan 8.210 nan 0.000 0.476 180 P HA -0.005 nan 4.420 nan 0.000 0.261 180 P C -0.529 176.786 177.300 0.025 0.000 1.183 180 P CA 0.005 63.107 63.100 0.002 0.000 0.761 180 P CB 0.344 32.047 31.700 0.005 0.000 0.785 181 S N 2.494 118.220 115.700 0.042 0.000 2.586 181 S HA 0.456 4.926 4.470 0.000 0.000 0.274 181 S C -0.318 174.335 174.600 0.088 0.000 1.281 181 S CA -0.708 57.562 58.200 0.116 0.000 1.035 181 S CB 0.885 64.192 63.200 0.178 0.000 0.962 181 S HN 0.549 nan 8.310 nan 0.000 0.512 182 C N 3.675 123.032 119.300 0.095 0.000 2.396 182 C HA 0.711 5.172 4.460 0.000 0.000 0.321 182 C C -2.737 172.271 174.990 0.029 0.000 1.233 182 C CA -1.540 57.506 59.018 0.047 0.000 1.440 182 C CB 0.529 28.288 27.740 0.032 0.000 2.110 182 C HN 0.847 nan 8.230 nan 0.000 0.473 183 P HA 0.278 nan 4.420 nan 0.000 0.272 183 P C -2.111 175.175 177.300 -0.023 0.000 1.223 183 P CA -0.857 62.237 63.100 -0.009 0.000 0.784 183 P CB 0.424 32.119 31.700 -0.009 0.000 0.923 184 P HA -0.178 nan 4.420 nan 0.000 0.218 184 P C 1.022 178.295 177.300 -0.046 0.000 1.148 184 P CA 1.313 64.383 63.100 -0.050 0.000 0.822 184 P CB -0.298 31.364 31.700 -0.063 0.000 0.784 185 N N -0.656 118.021 118.700 -0.038 0.000 2.512 185 N HA -0.072 4.668 4.740 0.000 0.000 0.183 185 N C 0.731 176.220 175.510 -0.035 0.000 1.073 185 N CA 0.715 53.743 53.050 -0.037 0.000 0.911 185 N CB -0.335 38.133 38.487 -0.031 0.000 0.964 185 N HN 0.222 nan 8.380 nan 0.000 0.447 189 T N -1.051 113.496 114.554 -0.011 0.000 2.940 189 T HA 0.585 4.936 4.350 0.000 0.000 0.288 189 T C 1.209 175.877 174.700 -0.054 0.000 1.045 189 T CA -0.985 61.099 62.100 -0.026 0.000 1.018 189 T CB 2.125 71.012 68.868 0.032 0.000 1.151 189 T HN 0.678 nan 8.240 nan 0.000 0.529 190 R N -0.516 119.882 120.500 -0.170 0.000 2.081 190 R HA -0.061 4.279 4.340 0.000 0.000 0.235 190 R C 1.571 177.769 176.300 -0.170 0.000 1.131 190 R CA 1.619 57.574 56.100 -0.240 0.000 0.960 190 R CB -0.538 29.495 30.300 -0.443 0.000 0.856 190 R HN 0.645 nan 8.270 nan 0.000 0.436 191 F N 0.906 120.886 119.950 0.049 0.000 2.146 191 F HA -0.131 4.396 4.527 0.000 0.000 0.298 191 F C 2.830 178.671 175.800 0.069 0.000 1.096 191 F CA 1.489 59.525 58.000 0.060 0.000 1.275 191 F CB -0.827 38.217 39.000 0.073 0.000 1.008 191 F HN 0.186 nan 8.300 nan 0.000 0.480 192 S N 0.213 116.052 115.700 0.231 0.000 2.383 192 S HA -0.149 4.321 4.470 0.000 0.000 0.227 192 S C 2.008 176.703 174.600 0.158 0.000 1.026 192 S CA 0.967 59.268 58.200 0.168 0.000 0.981 192 S CB -0.983 62.284 63.200 0.110 0.000 0.818 192 S HN 0.279 nan 8.310 nan 0.000 0.472 193 L N 2.286 123.579 121.223 0.116 0.000 2.046 193 L HA 0.207 4.547 4.340 0.000 0.000 0.208 193 L C 2.630 179.618 176.870 0.197 0.000 1.077 193 L CA 1.707 56.627 54.840 0.134 0.000 0.747 193 L CB -1.375 40.720 42.059 0.060 0.000 0.896 193 L HN 0.359 nan 8.230 nan 0.000 0.432 194 A N -0.551 122.360 122.820 0.152 0.000 1.930 194 A HA -0.013 4.307 4.320 0.000 0.000 0.217 194 A C 2.429 180.099 177.584 0.143 0.000 1.175 194 A CA 1.550 53.670 52.037 0.140 0.000 0.627 194 A CB -1.049 18.040 19.000 0.150 0.000 0.815 194 A HN 0.565 nan 8.150 nan 0.000 0.443 195 A N -1.100 121.824 122.820 0.173 0.000 1.969 195 A HA 0.027 4.347 4.320 0.000 0.000 0.218 195 A C 1.967 179.639 177.584 0.146 0.000 1.169 195 A CA 1.469 53.591 52.037 0.142 0.000 0.635 195 A CB -0.664 18.425 19.000 0.148 0.000 0.810 195 A HN 0.668 nan 8.150 nan 0.000 0.445 196 F N 1.045 121.022 119.950 0.045 0.000 2.046 196 F HA -0.167 4.360 4.527 0.000 0.000 0.297 196 F C 2.099 177.913 175.800 0.024 0.000 1.123 196 F CA 2.188 60.206 58.000 0.030 0.000 1.199 196 F CB -0.414 38.600 39.000 0.023 0.000 0.972 196 F HN 0.127 nan 8.300 nan 0.000 0.474 197 K N -0.061 120.250 120.400 -0.148 0.000 2.063 197 K HA -0.204 4.116 4.320 0.000 0.000 0.208 197 K C 2.324 178.812 176.600 -0.185 0.000 1.048 197 K CA 1.765 57.904 56.287 -0.248 0.000 0.928 197 K CB -0.287 32.183 32.500 -0.050 0.000 0.713 197 K HN 0.273 nan 8.250 nan 0.000 0.442 198 R N 0.852 121.306 120.500 -0.078 0.000 2.080 198 R HA -0.111 4.229 4.340 0.000 0.000 0.236 198 R C 2.063 178.318 176.300 -0.076 0.000 1.137 198 R CA 1.945 58.015 56.100 -0.050 0.000 0.943 198 R CB -0.409 29.891 30.300 0.000 0.000 0.846 198 R HN 0.354 nan 8.270 nan 0.000 0.431 199 N N 0.166 118.821 118.700 -0.075 0.000 2.094 199 N HA -0.181 4.559 4.740 0.000 0.000 0.191 199 N C 1.630 177.067 175.510 -0.122 0.000 1.023 199 N CA 0.936 53.946 53.050 -0.066 0.000 0.857 199 N CB 0.014 38.491 38.487 -0.016 0.000 1.013 199 N HN 0.099 nan 8.380 nan 0.000 0.426 200 K N 1.275 121.522 120.400 -0.256 0.000 1.991 200 K HA -0.162 4.158 4.320 0.000 0.000 0.212 200 K C 2.122 178.630 176.600 -0.153 0.000 1.049 200 K CA 1.047 57.174 56.287 -0.267 0.000 0.932 200 K CB -0.490 31.727 32.500 -0.471 0.000 0.717 200 K HN 0.103 nan 8.250 nan 0.000 0.441 201 R N 1.897 122.313 120.500 -0.141 0.000 2.113 201 R HA -0.135 4.205 4.340 0.000 0.000 0.244 201 R C 1.979 178.245 176.300 -0.057 0.000 1.142 201 R CA 1.851 57.900 56.100 -0.085 0.000 0.953 201 R CB -0.176 30.083 30.300 -0.069 0.000 0.860 201 R HN 0.130 nan 8.270 nan 0.000 0.438 202 K N -0.111 120.258 120.400 -0.052 0.000 2.360 202 K HA -0.096 4.224 4.320 0.000 0.000 0.201 202 K C 1.877 178.461 176.600 -0.027 0.000 1.046 202 K CA 1.126 57.394 56.287 -0.031 0.000 0.945 202 K CB -0.038 32.448 32.500 -0.023 0.000 0.750 202 K HN 0.287 nan 8.250 nan 0.000 0.464 203 L N 0.546 121.747 121.223 -0.036 0.000 2.127 203 L HA -0.088 4.252 4.340 0.000 0.000 0.203 203 L C 1.971 178.829 176.870 -0.021 0.000 1.080 203 L CA 0.652 55.478 54.840 -0.024 0.000 0.768 203 L CB -0.156 41.887 42.059 -0.027 0.000 0.924 203 L HN 0.065 nan 8.230 nan 0.000 0.444 204 E N 0.282 120.464 120.200 -0.031 0.000 2.265 204 E HA -0.077 4.273 4.350 0.000 0.000 0.196 204 E C 0.665 177.255 176.600 -0.017 0.000 0.996 204 E CA 0.712 57.097 56.400 -0.024 0.000 0.832 204 E CB -0.260 29.421 29.700 -0.032 0.000 0.756 204 E HN 0.202 nan 8.360 nan 0.000 0.491 231 T N 0.893 115.473 114.554 0.044 0.000 3.007 231 T HA 0.052 4.402 4.350 0.000 0.000 0.270 231 T C 2.055 176.778 174.700 0.039 0.000 1.107 231 T CA 1.245 63.374 62.100 0.048 0.000 1.118 231 T CB -0.189 68.705 68.868 0.043 0.000 0.889 231 T HN 0.049 nan 8.240 nan 0.000 0.506 232 L N 1.615 122.848 121.223 0.017 0.000 2.554 232 L HA 0.275 4.615 4.340 0.000 0.000 0.226 232 L C 1.897 178.776 176.870 0.015 0.000 1.137 232 L CA 1.220 56.064 54.840 0.006 0.000 0.863 232 L CB -0.819 41.227 42.059 -0.022 0.000 0.985 232 L HN 0.387 nan 8.230 nan 0.000 0.451 233 D N -0.834 119.584 120.400 0.030 0.000 2.977 233 D HA 0.217 4.857 4.640 0.000 0.000 0.241 233 D C 1.069 177.447 176.300 0.130 0.000 1.206 233 D CA 0.596 54.643 54.000 0.078 0.000 0.902 233 D CB -0.958 39.928 40.800 0.143 0.000 1.131 233 D HN 0.406 nan 8.370 nan 0.000 0.447 234 T N -2.998 111.637 114.554 0.135 0.000 2.754 234 T HA 0.529 4.879 4.350 0.000 0.000 0.286 234 T C 0.594 175.399 174.700 0.175 0.000 0.997 234 T CA 0.072 62.259 62.100 0.146 0.000 0.982 234 T CB 1.482 70.437 68.868 0.144 0.000 1.027 234 T HN 0.767 nan 8.240 nan 0.000 0.529 235 V N -2.703 117.245 119.914 0.056 0.000 3.001 235 V HA 1.024 5.144 4.120 0.000 0.000 0.314 235 V C -0.012 175.837 176.094 -0.408 0.000 1.099 235 V CA -0.394 61.782 62.300 -0.207 0.000 0.989 235 V CB 1.359 33.111 31.823 -0.118 0.000 1.040 235 V HN 1.496 nan 8.190 nan 0.000 0.434 236 G N 0.092 108.388 108.800 -0.840 0.000 2.576 236 G HA2 0.967 4.927 3.960 0.000 0.000 0.290 236 G HA3 0.967 4.927 3.960 0.000 0.000 0.290 236 G C -1.134 173.607 174.900 -0.265 0.000 1.442 236 G CA -0.179 44.661 45.100 -0.433 0.000 0.792 236 G HN 1.991 nan 8.290 nan 0.000 0.491 237 A N -1.148 121.638 122.820 -0.057 0.000 2.608 237 A HA 0.939 5.259 4.320 0.000 0.000 0.292 237 A C -0.974 176.642 177.584 0.053 0.000 1.066 237 A CA -0.044 51.991 52.037 -0.002 0.000 0.676 237 A CB 1.518 20.495 19.000 -0.038 0.000 1.277 237 A HN 2.305 nan 8.150 nan 0.000 0.413 238 V N -1.325 118.636 119.914 0.079 0.000 2.841 238 V HA 0.946 5.067 4.120 0.000 0.000 0.310 238 V C -0.799 175.355 176.094 0.100 0.000 1.090 238 V CA -0.756 61.605 62.300 0.102 0.000 0.930 238 V CB 1.114 33.027 31.823 0.149 0.000 1.014 238 V HN 1.145 nan 8.190 nan 0.000 0.425 239 V N 3.252 123.220 119.914 0.091 0.000 3.114 239 V HA 0.806 4.926 4.120 0.000 0.000 0.308 239 V C -0.866 175.290 176.094 0.104 0.000 1.168 239 V CA -0.583 61.772 62.300 0.092 0.000 1.015 239 V CB 2.290 34.137 31.823 0.039 0.000 1.050 239 V HN 1.107 nan 8.190 nan 0.000 0.433 240 V N 2.914 122.905 119.914 0.128 0.000 2.623 240 V HA 0.639 4.759 4.120 0.000 0.000 0.304 240 V C -1.159 174.982 176.094 0.077 0.000 1.054 240 V CA -0.425 61.936 62.300 0.102 0.000 0.882 240 V CB 1.994 33.897 31.823 0.133 0.000 1.002 240 V HN 1.114 nan 8.190 nan 0.000 0.424 241 D N 3.634 124.038 120.400 0.006 0.000 2.466 241 D HA 0.208 4.848 4.640 0.000 0.000 0.262 241 D C 1.003 177.269 176.300 -0.057 0.000 1.177 241 D CA 0.458 54.421 54.000 -0.062 0.000 1.035 241 D CB 0.442 41.126 40.800 -0.193 0.000 1.105 241 D HN 0.832 nan 8.370 nan 0.000 0.551 242 H N -2.227 116.875 119.070 0.054 0.000 2.543 242 H HA 0.070 4.627 4.556 0.000 0.000 0.286 242 H C 0.728 176.081 175.328 0.041 0.000 1.037 242 H CA 1.251 57.329 56.048 0.050 0.000 1.250 242 H CB -0.273 29.514 29.762 0.041 0.000 1.373 242 H HN 0.519 nan 8.280 nan 0.000 0.580 243 E N -0.096 120.028 120.200 -0.127 0.000 2.474 243 E HA 0.149 4.499 4.350 0.000 0.000 0.194 243 E C 1.003 177.607 176.600 0.007 0.000 1.041 243 E CA 0.259 56.660 56.400 0.002 0.000 0.874 243 E CB 0.479 30.146 29.700 -0.056 0.000 0.914 243 E HN 0.762 nan 8.360 nan 0.000 0.498 244 G N 1.955 110.755 108.800 -0.000 0.000 2.159 244 G HA2 -0.188 3.772 3.960 0.000 0.000 0.227 244 G HA3 -0.188 3.772 3.960 0.000 0.000 0.227 244 G C -0.096 174.813 174.900 0.016 0.000 0.986 244 G CA -0.441 44.674 45.100 0.025 0.000 0.651 244 G HN 0.112 nan 8.290 nan 0.000 0.523 245 N N 0.721 119.412 118.700 -0.015 0.000 2.488 245 N HA 0.492 5.232 4.740 0.000 0.000 0.274 245 N C 0.622 176.135 175.510 0.004 0.000 1.111 245 N CA 0.605 53.648 53.050 -0.012 0.000 0.974 245 N CB 2.210 40.675 38.487 -0.037 0.000 1.089 245 N HN 0.840 nan 8.380 nan 0.000 0.465 246 V N -1.071 118.853 119.914 0.018 0.000 3.093 246 V HA 1.029 5.149 4.120 0.000 0.000 0.320 246 V C -0.084 176.018 176.094 0.013 0.000 1.093 246 V CA -0.949 61.370 62.300 0.033 0.000 1.016 246 V CB 1.417 33.273 31.823 0.056 0.000 1.096 246 V HN 0.756 nan 8.190 nan 0.000 0.452 247 A N 0.957 123.791 122.820 0.023 0.000 2.605 247 A HA 1.019 5.340 4.320 0.000 0.000 0.294 247 A C -0.581 177.019 177.584 0.027 0.000 1.062 247 A CA -0.228 51.814 52.037 0.008 0.000 0.682 247 A CB 1.356 20.356 19.000 -0.000 0.000 1.278 247 A HN 2.555 nan 8.150 nan 0.000 0.410 248 A N -0.129 122.704 122.820 0.022 0.000 2.539 248 A HA 1.075 5.396 4.320 0.000 0.000 0.296 248 A C -0.418 177.188 177.584 0.036 0.000 1.073 248 A CA -0.006 52.059 52.037 0.045 0.000 0.700 248 A CB 1.432 20.476 19.000 0.074 0.000 1.296 248 A HN 2.708 nan 8.150 nan 0.000 0.405 249 A N -0.200 122.643 122.820 0.038 0.000 2.606 249 A HA 0.869 5.189 4.320 0.000 0.000 0.293 249 A C -1.468 176.133 177.584 0.029 0.000 1.082 249 A CA -0.226 51.824 52.037 0.022 0.000 0.685 249 A CB 1.385 20.380 19.000 -0.009 0.000 1.284 249 A HN 2.299 nan 8.150 nan 0.000 0.408 250 V N 0.129 120.061 119.914 0.030 0.000 3.048 250 V HA 0.869 4.990 4.120 0.000 0.000 0.303 250 V C -0.911 175.200 176.094 0.029 0.000 1.214 250 V CA 0.217 62.541 62.300 0.041 0.000 0.984 250 V CB 2.261 34.142 31.823 0.096 0.000 1.054 250 V HN 1.659 nan 8.190 nan 0.000 0.430 251 S N 3.195 118.910 115.700 0.025 0.000 2.540 251 S HA 0.866 5.337 4.470 0.000 0.000 0.275 251 S C -1.171 173.458 174.600 0.048 0.000 1.123 251 S CA 0.174 58.391 58.200 0.029 0.000 0.907 251 S CB 1.819 65.024 63.200 0.009 0.000 1.081 251 S HN 1.539 nan 8.310 nan 0.000 0.476 252 S N 1.852 117.585 115.700 0.055 0.000 2.570 252 S HA 0.646 5.116 4.470 0.000 0.000 0.270 252 S C 0.489 175.124 174.600 0.059 0.000 1.149 252 S CA 0.040 58.279 58.200 0.064 0.000 0.837 252 S CB 1.124 64.368 63.200 0.075 0.000 1.124 252 S HN 1.021 nan 8.310 nan 0.000 0.465 253 G N 0.895 109.731 108.800 0.059 0.000 3.088 253 G HA2 0.513 4.473 3.960 0.000 0.000 0.217 253 G HA3 0.513 4.473 3.960 0.000 0.000 0.217 253 G C 1.009 175.943 174.900 0.056 0.000 1.159 253 G CA 0.413 45.545 45.100 0.053 0.000 0.760 253 G HN 1.691 nan 8.290 nan 0.000 0.550 254 G N -0.197 108.641 108.800 0.062 0.000 2.741 254 G HA2 -0.212 3.748 3.960 0.000 0.000 0.222 254 G HA3 -0.212 3.748 3.960 0.000 0.000 0.222 254 G C -0.095 174.840 174.900 0.058 0.000 1.364 254 G CA -0.536 44.602 45.100 0.062 0.000 0.866 254 G HN 0.529 nan 8.290 nan 0.000 0.555 255 L N 0.942 122.199 121.223 0.057 0.000 2.490 255 L HA 0.338 4.678 4.340 0.000 0.000 0.274 255 L C 2.380 179.290 176.870 0.066 0.000 1.201 255 L CA 0.297 55.169 54.840 0.055 0.000 0.869 255 L CB 0.609 42.699 42.059 0.052 0.000 1.123 255 L HN 1.184 nan 8.230 nan 0.000 0.484 256 A N 4.492 127.352 122.820 0.068 0.000 1.881 256 A HA -0.209 4.111 4.320 0.000 0.000 0.219 256 A C 1.365 179.015 177.584 0.110 0.000 1.215 256 A CA 1.832 53.922 52.037 0.088 0.000 0.648 256 A CB -0.395 18.656 19.000 0.086 0.000 0.832 256 A HN 0.576 nan 8.150 nan 0.000 0.455 257 L N 0.269 121.553 121.223 0.102 0.000 3.108 257 L HA 0.188 4.528 4.340 0.000 0.000 0.251 257 L C 0.549 177.480 176.870 0.101 0.000 1.315 257 L CA -0.142 54.771 54.840 0.122 0.000 1.048 257 L CB 0.067 42.190 42.059 0.108 0.000 1.432 257 L HN 0.440 nan 8.230 nan 0.000 0.543 258 K N -1.528 118.927 120.400 0.092 0.000 2.414 258 K HA 0.055 4.376 4.320 0.000 0.000 0.272 258 K C 0.152 176.816 176.600 0.107 0.000 0.993 258 K CA -0.426 55.922 56.287 0.101 0.000 0.964 258 K CB 0.609 33.164 32.500 0.093 0.000 0.925 258 K HN 0.076 nan 8.250 nan 0.000 0.487 259 H N 2.391 121.491 119.070 0.050 0.000 2.815 259 H HA 0.113 4.669 4.556 0.000 0.000 0.350 259 H C -2.167 173.184 175.328 0.039 0.000 1.080 259 H CA -1.461 54.613 56.048 0.045 0.000 1.433 259 H CB 0.630 30.416 29.762 0.039 0.000 1.432 259 H HN 0.470 nan 8.280 nan 0.000 0.592 260 P HA 0.024 nan 4.420 nan 0.000 0.266 260 P C 0.596 178.024 177.300 0.215 0.000 1.193 260 P CA 1.669 64.770 63.100 0.003 0.000 0.770 260 P CB 0.358 31.989 31.700 -0.115 0.000 0.836 261 G N 1.582 110.457 108.800 0.125 0.000 2.179 261 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 261 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 261 G C 0.357 175.328 174.900 0.119 0.000 0.977 261 G CA -0.066 45.105 45.100 0.118 0.000 0.641 261 G HN 0.704 nan 8.290 nan 0.000 0.533 262 R N 0.318 120.899 120.500 0.134 0.000 2.347 262 R HA 0.491 4.831 4.340 0.000 0.000 0.304 262 R C -0.230 176.133 176.300 0.105 0.000 1.072 262 R CA -0.215 55.953 56.100 0.113 0.000 0.980 262 R CB 0.606 30.977 30.300 0.118 0.000 0.986 262 R HN 0.072 nan 8.270 nan 0.000 0.448 263 V N 4.550 124.531 119.914 0.112 0.000 2.459 263 V HA 0.520 4.640 4.120 0.000 0.000 0.295 263 V C 0.813 176.977 176.094 0.116 0.000 1.029 263 V CA -0.426 61.955 62.300 0.135 0.000 0.874 263 V CB 1.596 33.536 31.823 0.195 0.000 0.985 263 V HN 1.016 nan 8.190 nan 0.000 0.438 264 G N 2.047 110.911 108.800 0.106 0.000 2.642 264 G HA2 0.346 4.306 3.960 0.000 0.000 0.291 264 G HA3 0.346 4.306 3.960 0.000 0.000 0.291 264 G C 0.651 175.599 174.900 0.080 0.000 1.345 264 G CA 0.050 45.202 45.100 0.086 0.000 1.043 264 G HN 0.577 nan 8.290 nan 0.000 0.528 265 Q N -0.642 119.200 119.800 0.070 0.000 2.234 265 Q HA -0.108 4.233 4.340 0.000 0.000 0.206 265 Q C 2.183 178.222 176.000 0.066 0.000 0.980 265 Q CA 2.143 57.983 55.803 0.061 0.000 0.869 265 Q CB -0.745 28.029 28.738 0.061 0.000 0.912 265 Q HN 0.495 nan 8.270 nan 0.000 0.436 266 A N 0.573 123.439 122.820 0.075 0.000 2.125 266 A HA 0.145 4.465 4.320 0.000 0.000 0.219 266 A C 2.101 179.730 177.584 0.075 0.000 1.156 266 A CA 1.522 53.607 52.037 0.080 0.000 0.671 266 A CB -0.433 18.613 19.000 0.077 0.000 0.794 266 A HN 0.579 nan 8.150 nan 0.000 0.459 267 A N -1.174 121.683 122.820 0.062 0.000 2.288 267 A HA 0.506 4.826 4.320 0.000 0.000 0.216 267 A C 0.627 178.136 177.584 -0.124 0.000 1.199 267 A CA -0.243 51.797 52.037 0.004 0.000 0.891 267 A CB 0.034 19.098 19.000 0.108 0.000 0.923 267 A HN 0.341 nan 8.150 nan 0.000 0.500 268 L N 0.728 121.931 121.223 -0.032 0.000 2.281 268 L HA 0.257 4.597 4.340 0.000 0.000 0.285 268 L C -0.016 176.857 176.870 0.006 0.000 1.074 268 L CA -0.876 53.930 54.840 -0.057 0.000 0.817 268 L CB 0.484 42.532 42.059 -0.018 0.000 1.168 268 L HN 0.408 nan 8.230 nan 0.000 0.434 269 Y N 3.194 123.342 120.300 -0.254 0.000 2.805 269 Y HA 0.118 4.668 4.550 0.000 0.000 0.331 269 Y C 1.330 177.125 175.900 -0.174 0.000 1.241 269 Y CA 1.413 59.209 58.100 -0.506 0.000 1.546 269 Y CB 0.525 38.588 38.460 -0.661 0.000 1.248 269 Y HN 0.836 nan 8.280 nan 0.000 0.559 270 G N 2.273 110.821 108.800 -0.421 0.000 2.267 270 G HA2 -0.371 3.590 3.960 0.000 0.000 0.257 270 G HA3 -0.371 3.590 3.960 0.000 0.000 0.257 270 G C 1.001 175.763 174.900 -0.231 0.000 0.998 270 G CA 0.462 45.346 45.100 -0.360 0.000 0.620 270 G HN 0.779 nan 8.290 nan 0.000 0.529 271 C N 0.259 119.490 119.300 -0.115 0.000 2.543 271 C HA 0.507 4.968 4.460 0.000 0.000 0.289 271 C C 3.107 178.091 174.990 -0.011 0.000 1.368 271 C CA 1.556 60.532 59.018 -0.070 0.000 1.778 271 C CB -0.855 26.864 27.740 -0.034 0.000 2.155 271 C HN 0.743 nan 8.230 nan 0.000 0.529 272 G N -0.397 108.428 108.800 0.042 0.000 2.395 272 G HA2 0.111 4.071 3.960 0.000 0.000 0.214 272 G HA3 0.111 4.071 3.960 0.000 0.000 0.214 272 G C 0.563 175.524 174.900 0.102 0.000 1.177 272 G CA 1.574 46.721 45.100 0.079 0.000 0.794 272 G HN 0.732 nan 8.290 nan 0.000 0.532 273 C N -4.752 114.632 119.300 0.139 0.000 3.323 273 C HA 0.858 5.318 4.460 0.000 0.000 0.324 273 C C -1.545 173.596 174.990 0.251 0.000 1.428 273 C CA -1.704 57.413 59.018 0.166 0.000 1.368 273 C CB 1.197 29.026 27.740 0.149 0.000 1.731 273 C HN 0.401 nan 8.230 nan 0.000 0.455 274 W N 0.758 122.038 121.300 -0.033 0.000 3.571 274 W HA 0.583 5.243 4.660 0.000 0.000 0.294 274 W C -1.632 174.883 176.519 -0.007 0.000 1.257 274 W CA 0.049 57.350 57.345 -0.073 0.000 1.206 274 W CB 1.977 31.351 29.460 -0.143 0.000 1.325 274 W HN 1.365 nan 8.180 nan 0.000 0.546 275 A N 3.581 126.111 122.820 -0.483 0.000 2.437 275 A HA 0.599 4.919 4.320 0.000 0.000 0.293 275 A C -1.655 175.718 177.584 -0.351 0.000 1.038 275 A CA -0.463 51.433 52.037 -0.234 0.000 0.708 275 A CB 2.073 20.995 19.000 -0.130 0.000 1.251 275 A HN 0.507 nan 8.150 nan 0.000 0.409 276 E N 2.431 122.578 120.200 -0.089 0.000 2.294 276 E HA 0.218 4.568 4.350 0.000 0.000 0.272 276 E C -0.976 175.661 176.600 0.062 0.000 0.896 276 E CA -0.416 55.978 56.400 -0.010 0.000 0.802 276 E CB 1.162 30.968 29.700 0.176 0.000 1.267 276 E HN 0.868 nan 8.360 nan 0.000 0.406 277 N N 1.258 119.978 118.700 0.034 0.000 2.399 277 N HA 0.119 4.859 4.740 0.000 0.000 0.250 277 N C -0.392 175.153 175.510 0.059 0.000 1.272 277 N CA -0.012 53.065 53.050 0.044 0.000 0.928 277 N CB 0.716 39.215 38.487 0.021 0.000 1.158 277 N HN 0.377 nan 8.380 nan 0.000 0.463 278 T N 0.511 115.097 114.554 0.052 0.000 2.933 278 T HA 0.260 4.610 4.350 0.000 0.000 0.306 278 T C 0.491 175.202 174.700 0.018 0.000 1.045 278 T CA -0.175 61.947 62.100 0.037 0.000 1.143 278 T CB 0.549 69.421 68.868 0.007 0.000 1.003 278 T HN 0.655 nan 8.240 nan 0.000 0.540 279 G N -0.075 108.732 108.800 0.012 0.000 2.645 279 G HA2 0.595 4.555 3.960 0.000 0.000 0.292 279 G HA3 0.595 4.555 3.960 0.000 0.000 0.292 279 G C 0.756 175.633 174.900 -0.039 0.000 1.415 279 G CA -0.193 44.900 45.100 -0.013 0.000 0.785 279 G HN 0.707 nan 8.290 nan 0.000 0.483 280 A N -0.369 122.390 122.820 -0.102 0.000 1.909 280 A HA -0.182 4.138 4.320 0.000 0.000 0.221 280 A C 1.412 178.927 177.584 -0.115 0.000 1.223 280 A CA 2.246 54.172 52.037 -0.184 0.000 0.658 280 A CB -0.736 18.042 19.000 -0.371 0.000 0.831 280 A HN 0.602 nan 8.150 nan 0.000 0.462 281 H N -1.210 117.853 119.070 -0.012 0.000 2.507 281 H HA 0.339 4.895 4.556 0.000 0.000 0.281 281 H C -0.452 174.867 175.328 -0.015 0.000 1.160 281 H CA -0.294 55.741 56.048 -0.022 0.000 0.981 281 H CB -0.376 29.366 29.762 -0.034 0.000 1.665 281 H HN 0.483 nan 8.280 nan 0.000 0.554 282 N N 1.073 119.828 118.700 0.090 0.000 2.751 282 N HA 0.087 4.828 4.740 0.000 0.000 0.234 282 N C -2.488 173.048 175.510 0.044 0.000 1.403 282 N CA -1.054 52.048 53.050 0.087 0.000 0.747 282 N CB 1.578 40.123 38.487 0.097 0.000 1.326 282 N HN -0.034 nan 8.380 nan 0.000 0.532 283 P HA -0.073 nan 4.420 nan 0.000 0.218 283 P C -0.615 176.502 177.300 -0.306 0.000 1.148 283 P CA 1.449 64.427 63.100 -0.203 0.000 0.822 283 P CB 0.070 31.578 31.700 -0.321 0.000 0.784 284 Y N -2.155 118.165 120.300 0.032 0.000 2.468 284 Y HA 0.417 4.968 4.550 0.000 0.000 0.342 284 Y C 0.737 176.666 175.900 0.047 0.000 1.021 284 Y CA -1.036 57.084 58.100 0.033 0.000 1.079 284 Y CB 1.208 39.686 38.460 0.030 0.000 1.226 284 Y HN -0.418 nan 8.280 nan 0.000 0.460 285 S N 1.608 117.433 115.700 0.208 0.000 2.489 285 S HA 0.450 4.920 4.470 0.000 0.000 0.277 285 S C -0.165 174.528 174.600 0.155 0.000 1.230 285 S CA -0.640 57.646 58.200 0.142 0.000 1.053 285 S CB 0.174 63.432 63.200 0.097 0.000 0.955 285 S HN 0.664 nan 8.310 nan 0.000 0.488 286 T N 0.035 114.680 114.554 0.153 0.000 2.876 286 T HA 0.847 5.197 4.350 0.000 0.000 0.289 286 T C -0.769 174.021 174.700 0.150 0.000 1.014 286 T CA -0.963 61.227 62.100 0.149 0.000 0.986 286 T CB 1.804 70.773 68.868 0.168 0.000 1.021 286 T HN 0.608 nan 8.240 nan 0.000 0.458 287 A N 2.010 124.912 122.820 0.137 0.000 2.422 287 A HA 0.822 5.142 4.320 0.000 0.000 0.302 287 A C -1.052 176.619 177.584 0.145 0.000 1.041 287 A CA -0.773 51.343 52.037 0.133 0.000 0.708 287 A CB 1.816 20.881 19.000 0.107 0.000 1.257 287 A HN 1.006 nan 8.150 nan 0.000 0.414 288 V N 0.674 120.684 119.914 0.160 0.000 2.841 288 V HA 0.824 4.944 4.120 0.000 0.000 0.310 288 V C -0.114 176.063 176.094 0.140 0.000 1.090 288 V CA -0.493 61.890 62.300 0.138 0.000 0.930 288 V CB 2.190 34.079 31.823 0.111 0.000 1.014 288 V HN 1.016 nan 8.190 nan 0.000 0.425 289 S N 1.750 117.534 115.700 0.141 0.000 2.541 289 S HA 0.854 5.324 4.470 0.000 0.000 0.280 289 S C -0.424 174.265 174.600 0.148 0.000 1.112 289 S CA -0.054 58.247 58.200 0.168 0.000 0.925 289 S CB 1.968 65.296 63.200 0.212 0.000 1.067 289 S HN 1.126 nan 8.310 nan 0.000 0.479 290 T N 0.301 114.936 114.554 0.135 0.000 2.940 290 T HA 0.923 5.273 4.350 0.000 0.000 0.288 290 T C -0.374 174.350 174.700 0.040 0.000 1.045 290 T CA -0.514 61.603 62.100 0.028 0.000 1.018 290 T CB 1.363 70.229 68.868 -0.004 0.000 1.151 290 T HN 1.137 nan 8.240 nan 0.000 0.529 291 S N -1.413 114.237 115.700 -0.083 0.000 2.611 291 S HA 0.883 5.353 4.470 0.000 0.000 0.268 291 S C 0.110 174.700 174.600 -0.015 0.000 1.156 291 S CA -0.205 57.965 58.200 -0.050 0.000 0.817 291 S CB 1.046 64.096 63.200 -0.250 0.000 1.122 291 S HN 2.467 nan 8.310 nan 0.000 0.466 292 G N -0.452 108.362 108.800 0.023 0.000 2.337 292 G HA2 0.038 3.999 3.960 0.000 0.000 0.197 292 G HA3 0.038 3.999 3.960 0.000 0.000 0.197 292 G C -0.179 174.739 174.900 0.030 0.000 1.238 292 G CA -0.345 44.783 45.100 0.046 0.000 1.119 292 G HN 1.989 nan 8.290 nan 0.000 0.514 293 C N 2.407 121.707 119.300 -0.001 0.000 2.619 293 C HA 0.558 5.018 4.460 0.000 0.000 0.389 293 C C 2.323 177.290 174.990 -0.039 0.000 1.314 293 C CA 1.041 59.980 59.018 -0.131 0.000 1.678 293 C CB -0.697 26.723 27.740 -0.533 0.000 2.398 293 C HN 1.834 nan 8.230 nan 0.000 0.582 294 G N 4.073 112.872 108.800 -0.002 0.000 2.513 294 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 294 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 294 G C 1.448 176.390 174.900 0.069 0.000 1.160 294 G CA 0.892 46.019 45.100 0.045 0.000 0.767 294 G HN 0.841 nan 8.290 nan 0.000 0.571 295 E N 0.343 120.571 120.200 0.047 0.000 2.118 295 E HA -0.128 4.222 4.350 0.000 0.000 0.195 295 E C 2.086 178.815 176.600 0.216 0.000 0.992 295 E CA 1.028 57.492 56.400 0.107 0.000 0.804 295 E CB -0.509 29.250 29.700 0.099 0.000 0.741 295 E HN 0.737 nan 8.360 nan 0.000 0.458 296 H N 0.040 119.164 119.070 0.090 0.000 2.389 296 H HA -0.004 4.552 4.556 0.000 0.000 0.299 296 H C 2.328 177.794 175.328 0.230 0.000 1.081 296 H CA 0.609 56.722 56.048 0.110 0.000 1.345 296 H CB 0.110 29.927 29.762 0.092 0.000 1.393 296 H HN 0.060 nan 8.280 nan 0.000 0.520 297 L N 0.108 121.535 121.223 0.341 0.000 2.156 297 L HA -0.126 4.214 4.340 0.000 0.000 0.208 297 L C 2.399 179.332 176.870 0.104 0.000 1.095 297 L CA 0.374 55.344 54.840 0.217 0.000 0.770 297 L CB -0.141 41.988 42.059 0.116 0.000 0.914 297 L HN 0.112 nan 8.230 nan 0.000 0.439 298 V N -0.472 119.498 119.914 0.093 0.000 2.255 298 V HA -0.190 3.930 4.120 0.000 0.000 0.243 298 V C 2.611 178.705 176.094 0.000 0.000 1.038 298 V CA 1.354 63.676 62.300 0.037 0.000 1.008 298 V CB -0.576 31.278 31.823 0.053 0.000 0.645 298 V HN 0.390 nan 8.190 nan 0.000 0.449 299 R N 1.193 121.716 120.500 0.039 0.000 2.170 299 R HA -0.123 4.217 4.340 0.000 0.000 0.242 299 R C 2.100 178.289 176.300 -0.185 0.000 1.145 299 R CA 1.788 57.883 56.100 -0.007 0.000 0.984 299 R CB -1.695 28.673 30.300 0.113 0.000 0.869 299 R HN 0.753 nan 8.270 nan 0.000 0.455 300 T N -2.302 112.201 114.554 -0.085 0.000 3.069 300 T HA 0.258 4.609 4.350 0.000 0.000 0.252 300 T C 0.946 175.543 174.700 -0.171 0.000 1.053 300 T CA -0.329 61.693 62.100 -0.131 0.000 0.964 300 T CB -0.249 68.688 68.868 0.116 0.000 1.005 300 T HN 0.205 nan 8.240 nan 0.000 0.532 301 I N 1.496 121.969 120.570 -0.162 0.000 6.272 301 I HA -0.260 3.911 4.170 0.000 0.000 0.126 301 I C 1.499 177.478 176.117 -0.231 0.000 1.619 301 I CA -0.065 61.111 61.300 -0.207 0.000 2.452 301 I CB -1.448 36.387 38.000 -0.275 0.000 3.064 301 I HN 0.386 nan 8.210 nan 0.000 0.279 302 L N 1.099 122.228 121.223 -0.155 0.000 2.013 302 L HA -0.309 4.031 4.340 0.000 0.000 0.212 302 L C 2.738 179.470 176.870 -0.230 0.000 1.073 302 L CA 2.422 57.149 54.840 -0.188 0.000 0.753 302 L CB -0.228 41.703 42.059 -0.213 0.000 0.890 302 L HN 0.732 nan 8.230 nan 0.000 0.432 303 A N -0.278 122.427 122.820 -0.192 0.000 1.873 303 A HA -0.302 4.019 4.320 0.000 0.000 0.218 303 A C 2.402 179.805 177.584 -0.302 0.000 1.193 303 A CA 2.102 54.050 52.037 -0.150 0.000 0.629 303 A CB -0.727 18.260 19.000 -0.022 0.000 0.826 303 A HN 0.429 nan 8.150 nan 0.000 0.447 304 R N -0.742 119.403 120.500 -0.592 0.000 2.092 304 R HA -0.171 4.169 4.340 0.000 0.000 0.231 304 R C 2.107 177.854 176.300 -0.923 0.000 1.119 304 R CA 1.779 57.152 56.100 -1.212 0.000 0.970 304 R CB -0.214 29.134 30.300 -1.587 0.000 0.864 304 R HN 0.540 nan 8.270 nan 0.000 0.440 305 E N 0.051 119.899 120.200 -0.586 0.000 2.077 305 E HA -0.152 4.198 4.350 0.000 0.000 0.193 305 E C 1.836 178.282 176.600 -0.257 0.000 0.989 305 E CA 1.560 57.726 56.400 -0.390 0.000 0.800 305 E CB -0.280 29.264 29.700 -0.261 0.000 0.746 305 E HN 0.357 nan 8.360 nan 0.000 0.452 306 C N -0.610 118.551 119.300 -0.232 0.000 2.440 306 C HA -0.033 4.427 4.460 0.000 0.000 0.278 306 C C 2.927 177.859 174.990 -0.098 0.000 1.295 306 C CA 1.078 60.008 59.018 -0.146 0.000 1.738 306 C CB -1.050 26.612 27.740 -0.131 0.000 1.987 306 C HN 0.517 nan 8.230 nan 0.000 0.492 307 S N -0.468 115.158 115.700 -0.122 0.000 2.368 307 S HA -0.189 4.281 4.470 0.000 0.000 0.225 307 S C 1.651 176.319 174.600 0.114 0.000 1.030 307 S CA 1.448 59.658 58.200 0.018 0.000 0.999 307 S CB -0.567 62.679 63.200 0.076 0.000 0.844 307 S HN 0.780 nan 8.310 nan 0.000 0.459 308 H N -0.015 118.982 119.070 -0.122 0.000 2.389 308 H HA 0.086 4.642 4.556 0.000 0.000 0.299 308 H C 2.460 177.755 175.328 -0.054 0.000 1.081 308 H CA 0.752 56.752 56.048 -0.079 0.000 1.345 308 H CB -0.110 29.575 29.762 -0.128 0.000 1.393 308 H HN 0.558 nan 8.280 nan 0.000 0.520 309 A N 1.098 123.949 122.820 0.050 0.000 1.969 309 A HA -0.087 4.234 4.320 0.000 0.000 0.218 309 A C 2.131 179.704 177.584 -0.018 0.000 1.169 309 A CA 0.762 52.798 52.037 -0.001 0.000 0.635 309 A CB -0.593 18.383 19.000 -0.039 0.000 0.810 309 A HN 0.286 nan 8.150 nan 0.000 0.445 310 L N -0.026 121.183 121.223 -0.024 0.000 2.633 310 L HA -0.097 4.243 4.340 0.000 0.000 0.235 310 L C 1.913 178.743 176.870 -0.068 0.000 1.163 310 L CA 0.176 54.970 54.840 -0.077 0.000 0.859 310 L CB -0.171 41.841 42.059 -0.078 0.000 0.973 310 L HN 0.361 nan 8.230 nan 0.000 0.451 311 Q N -0.039 119.787 119.800 0.043 0.000 2.424 311 Q HA 0.191 4.531 4.340 0.000 0.000 0.204 311 Q C 0.988 177.085 176.000 0.163 0.000 0.933 311 Q CA 0.272 56.175 55.803 0.167 0.000 0.929 311 Q CB 0.045 28.860 28.738 0.128 0.000 1.037 311 Q HN 0.423 nan 8.270 nan 0.000 0.511 312 A N 1.159 124.009 122.820 0.049 0.000 2.386 312 A HA 0.024 4.345 4.320 0.000 0.000 0.248 312 A C 1.300 178.907 177.584 0.037 0.000 1.082 312 A CA -0.030 52.032 52.037 0.041 0.000 0.789 312 A CB 0.439 19.438 19.000 -0.002 0.000 1.025 312 A HN 0.282 nan 8.150 nan 0.000 0.490 313 E N 0.736 120.978 120.200 0.069 0.000 2.049 313 E HA -0.226 4.124 4.350 0.000 0.000 0.198 313 E C -0.026 176.564 176.600 -0.016 0.000 1.007 313 E CA 1.394 57.839 56.400 0.076 0.000 0.809 313 E CB -0.008 29.732 29.700 0.066 0.000 0.749 313 E HN 0.702 nan 8.360 nan 0.000 0.450 314 D N -0.309 120.073 120.400 -0.030 0.000 2.422 314 D HA 0.126 4.766 4.640 0.000 0.000 0.227 314 D C 0.539 176.794 176.300 -0.076 0.000 1.190 314 D CA 0.412 54.383 54.000 -0.049 0.000 0.905 314 D CB 1.148 41.931 40.800 -0.028 0.000 1.034 314 D HN 0.289 nan 8.370 nan 0.000 0.507 315 A N 4.673 127.417 122.820 -0.126 0.000 1.883 315 A HA -0.253 4.067 4.320 0.000 0.000 0.217 315 A C 2.092 179.608 177.584 -0.113 0.000 1.186 315 A CA 1.313 53.256 52.037 -0.157 0.000 0.624 315 A CB -0.736 18.134 19.000 -0.216 0.000 0.822 315 A HN 0.803 nan 8.150 nan 0.000 0.444 316 H N -0.738 118.224 119.070 -0.179 0.000 2.319 316 H HA -0.180 4.377 4.556 0.000 0.000 0.299 316 H C 2.234 177.482 175.328 -0.133 0.000 1.092 316 H CA 2.339 58.282 56.048 -0.175 0.000 1.302 316 H CB -0.086 29.566 29.762 -0.184 0.000 1.373 316 H HN 0.528 nan 8.280 nan 0.000 0.497 317 Q N 0.629 120.464 119.800 0.057 0.000 2.119 317 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 317 Q C 2.360 178.329 176.000 -0.052 0.000 0.972 317 Q CA 1.773 57.585 55.803 0.015 0.000 0.847 317 Q CB -0.514 28.233 28.738 0.016 0.000 0.903 317 Q HN 0.485 nan 8.270 nan 0.000 0.433 318 A N 0.002 122.783 122.820 -0.066 0.000 1.930 318 A HA -0.116 4.204 4.320 0.000 0.000 0.217 318 A C 1.953 179.479 177.584 -0.096 0.000 1.175 318 A CA 1.446 53.440 52.037 -0.072 0.000 0.627 318 A CB -0.733 18.223 19.000 -0.072 0.000 0.815 318 A HN 0.456 nan 8.150 nan 0.000 0.443 319 L N -0.787 120.352 121.223 -0.140 0.000 2.072 319 L HA -0.031 4.309 4.340 0.000 0.000 0.205 319 L C 2.177 178.948 176.870 -0.166 0.000 1.079 319 L CA 1.808 56.551 54.840 -0.163 0.000 0.752 319 L CB -0.668 41.264 42.059 -0.212 0.000 0.906 319 L HN 0.345 nan 8.230 nan 0.000 0.436 320 L N -0.161 120.943 121.223 -0.198 0.000 2.046 320 L HA -0.189 4.151 4.340 0.000 0.000 0.208 320 L C 2.338 179.159 176.870 -0.081 0.000 1.077 320 L CA 1.837 56.581 54.840 -0.160 0.000 0.747 320 L CB -0.788 41.175 42.059 -0.160 0.000 0.896 320 L HN 0.421 nan 8.230 nan 0.000 0.432 321 E N -0.786 119.376 120.200 -0.063 0.000 2.110 321 E HA -0.102 4.248 4.350 0.000 0.000 0.193 321 E C 0.834 177.419 176.600 -0.025 0.000 0.988 321 E CA 1.049 57.428 56.400 -0.034 0.000 0.804 321 E CB -0.369 29.314 29.700 -0.029 0.000 0.745 321 E HN 0.521 nan 8.360 nan 0.000 0.458 325 N N 1.289 120.007 118.700 0.031 0.000 2.173 325 N HA -0.024 4.716 4.740 0.000 0.000 0.184 325 N C 1.182 176.720 175.510 0.047 0.000 1.025 325 N CA 1.060 54.126 53.050 0.027 0.000 0.852 325 N CB 0.119 38.614 38.487 0.013 0.000 0.998 325 N HN 0.093 nan 8.380 nan 0.000 0.427 326 K N -0.561 119.876 120.400 0.062 0.000 2.426 326 K HA 0.096 4.416 4.320 0.000 0.000 0.193 326 K C 0.845 177.546 176.600 0.167 0.000 1.028 326 K CA 0.082 56.416 56.287 0.079 0.000 1.047 326 K CB 0.245 32.764 32.500 0.031 0.000 0.821 326 K HN 0.135 nan 8.250 nan 0.000 0.513 327 F N 0.290 120.223 119.950 -0.029 0.000 2.444 327 F HA 0.230 4.757 4.527 0.000 0.000 0.263 327 F C 1.857 177.639 175.800 -0.030 0.000 0.912 327 F CA -0.252 57.731 58.000 -0.029 0.000 1.122 327 F CB -0.381 38.603 39.000 -0.027 0.000 1.246 327 F HN -0.288 nan 8.300 nan 0.000 0.752 328 I N 0.082 120.621 120.570 -0.053 0.000 2.163 328 I HA -0.274 3.896 4.170 0.000 0.000 0.243 328 I C 1.539 177.578 176.117 -0.130 0.000 1.085 328 I CA 1.763 62.965 61.300 -0.164 0.000 1.347 328 I CB -0.539 37.444 38.000 -0.029 0.000 1.044 328 I HN 0.119 nan 8.210 nan 0.000 0.408 329 S N 0.049 115.718 115.700 -0.053 0.000 2.634 329 S HA 0.063 4.533 4.470 0.000 0.000 0.221 329 S C 0.737 175.320 174.600 -0.028 0.000 0.952 329 S CA -0.175 57.999 58.200 -0.042 0.000 0.930 329 S CB -0.111 63.078 63.200 -0.018 0.000 0.780 329 S HN 0.348 nan 8.310 nan 0.000 0.498 330 S N 2.724 118.409 115.700 -0.024 0.000 2.537 330 S HA 0.136 4.606 4.470 0.000 0.000 0.286 330 S C -1.645 172.971 174.600 0.026 0.000 1.299 330 S CA -1.261 56.967 58.200 0.045 0.000 1.067 330 S CB 0.742 63.993 63.200 0.085 0.000 0.864 330 S HN 0.042 nan 8.310 nan 0.000 0.494 331 P HA -0.053 nan 4.420 nan 0.000 0.219 331 P C 0.642 177.833 177.300 -0.182 0.000 1.146 331 P CA 1.132 64.164 63.100 -0.112 0.000 0.808 331 P CB -0.008 31.580 31.700 -0.188 0.000 0.779 332 F N -1.583 118.330 119.950 -0.062 0.000 2.546 332 F HA -0.016 4.511 4.527 0.000 0.000 0.298 332 F C 1.689 177.435 175.800 -0.090 0.000 1.120 332 F CA 1.071 59.036 58.000 -0.058 0.000 1.456 332 F CB -0.513 38.463 39.000 -0.039 0.000 1.088 332 F HN -0.122 nan 8.300 nan 0.000 0.572 333 L N -1.441 119.779 121.223 -0.005 0.000 3.069 333 L HA 0.357 4.697 4.340 0.000 0.000 0.271 333 L C 2.043 178.827 176.870 -0.143 0.000 1.201 333 L CA 0.012 54.772 54.840 -0.133 0.000 1.015 333 L CB -0.279 41.588 42.059 -0.319 0.000 1.371 333 L HN 0.007 nan 8.230 nan 0.000 0.574 334 A N 0.267 123.024 122.820 -0.106 0.000 1.958 334 A HA -0.236 4.084 4.320 0.000 0.000 0.221 334 A C 2.291 179.824 177.584 -0.085 0.000 1.178 334 A CA 2.458 54.437 52.037 -0.098 0.000 0.642 334 A CB -0.378 18.564 19.000 -0.096 0.000 0.816 334 A HN 0.400 nan 8.150 nan 0.000 0.453 335 S N -0.114 115.541 115.700 -0.075 0.000 2.561 335 S HA 0.045 4.515 4.470 0.000 0.000 0.225 335 S C 0.434 175.005 174.600 -0.048 0.000 0.977 335 S CA 0.052 58.220 58.200 -0.053 0.000 0.926 335 S CB -0.051 63.127 63.200 -0.037 0.000 0.769 335 S HN 0.551 nan 8.310 nan 0.000 0.533 336 E N 2.047 122.200 120.200 -0.078 0.000 2.343 336 E HA 0.157 4.507 4.350 0.000 0.000 0.269 336 E C -0.674 175.890 176.600 -0.061 0.000 1.047 336 E CA -0.186 56.173 56.400 -0.068 0.000 0.874 336 E CB 0.847 30.451 29.700 -0.161 0.000 1.033 336 E HN 0.022 nan 8.360 nan 0.000 0.409 337 D N 1.078 121.465 120.400 -0.022 0.000 2.639 337 D HA 0.360 5.000 4.640 0.000 0.000 0.233 337 D C -0.383 175.913 176.300 -0.007 0.000 1.161 337 D CA -0.010 53.980 54.000 -0.018 0.000 1.003 337 D CB -0.344 40.453 40.800 -0.005 0.000 1.034 337 D HN 0.600 nan 8.370 nan 0.000 0.514 338 G N 0.718 109.498 108.800 -0.034 0.000 3.233 338 G HA2 -0.022 3.938 3.960 0.000 0.000 0.686 338 G HA3 -0.022 3.938 3.960 0.000 0.000 0.686 338 G C -0.997 173.893 174.900 -0.016 0.000 1.153 338 G CA -0.615 44.476 45.100 -0.015 0.000 0.853 338 G HN 0.313 nan 8.290 nan 0.000 0.582 339 V N 3.411 123.269 119.914 -0.094 0.000 2.370 339 V HA 0.660 4.780 4.120 0.000 0.000 0.283 339 V C 0.639 176.796 176.094 0.104 0.000 1.023 339 V CA -0.635 61.538 62.300 -0.213 0.000 0.857 339 V CB 1.484 32.933 31.823 -0.623 0.000 0.985 339 V HN 0.668 nan 8.190 nan 0.000 0.443 340 L N 5.209 126.686 121.223 0.423 0.000 2.294 340 L HA 0.926 5.266 4.340 0.000 0.000 0.283 340 L C 0.465 177.600 176.870 0.441 0.000 1.015 340 L CA -0.069 54.973 54.840 0.336 0.000 0.831 340 L CB 1.493 43.647 42.059 0.158 0.000 1.217 340 L HN 0.827 nan 8.230 nan 0.000 0.420 341 G N 1.397 110.477 108.800 0.468 0.000 2.547 341 G HA2 0.653 4.613 3.960 0.000 0.000 0.291 341 G HA3 0.653 4.613 3.960 0.000 0.000 0.291 341 G C -1.524 173.443 174.900 0.111 0.000 1.471 341 G CA -0.220 45.054 45.100 0.290 0.000 0.798 341 G HN 0.717 nan 8.290 nan 0.000 0.504 342 G N -1.617 107.167 108.800 -0.028 0.000 2.690 342 G HA2 0.950 4.910 3.960 0.000 0.000 0.291 342 G HA3 0.950 4.910 3.960 0.000 0.000 0.291 342 G C -0.951 173.877 174.900 -0.120 0.000 1.403 342 G CA 0.101 45.189 45.100 -0.019 0.000 0.864 342 G HN 1.972 nan 8.290 nan 0.000 0.480 343 V N -1.697 118.183 119.914 -0.057 0.000 3.087 343 V HA 0.870 4.990 4.120 0.000 0.000 0.306 343 V C -0.580 175.562 176.094 0.081 0.000 1.187 343 V CA -1.219 61.056 62.300 -0.042 0.000 0.999 343 V CB 1.591 33.367 31.823 -0.077 0.000 1.049 343 V HN 1.197 nan 8.190 nan 0.000 0.431 344 I N 0.866 121.516 120.570 0.133 0.000 2.509 344 I HA 0.964 5.135 4.170 0.000 0.000 0.293 344 I C -0.963 175.267 176.117 0.187 0.000 1.020 344 I CA -1.013 60.432 61.300 0.240 0.000 1.088 344 I CB 2.017 40.201 38.000 0.307 0.000 1.267 344 I HN 0.472 nan 8.210 nan 0.000 0.430 345 V N 5.818 125.847 119.914 0.191 0.000 2.925 345 V HA 0.573 4.693 4.120 0.000 0.000 0.311 345 V C -0.856 175.339 176.094 0.168 0.000 1.104 345 V CA -0.584 61.798 62.300 0.135 0.000 0.954 345 V CB 2.430 34.281 31.823 0.048 0.000 1.022 345 V HN 0.568 nan 8.190 nan 0.000 0.427 346 L N 3.699 125.009 121.223 0.145 0.000 2.410 346 L HA 0.701 5.041 4.340 0.000 0.000 0.270 346 L C -0.440 176.479 176.870 0.082 0.000 0.983 346 L CA -0.223 54.706 54.840 0.149 0.000 0.822 346 L CB 1.867 44.044 42.059 0.196 0.000 1.285 346 L HN 0.687 nan 8.230 nan 0.000 0.409 347 R N 1.964 122.484 120.500 0.034 0.000 2.532 347 R HA 0.776 5.116 4.340 0.000 0.000 0.297 347 R C -1.449 174.879 176.300 0.047 0.000 0.984 347 R CA -0.209 55.896 56.100 0.008 0.000 0.884 347 R CB 1.862 32.077 30.300 -0.142 0.000 1.182 347 R HN 0.638 nan 8.270 nan 0.000 0.442 348 S N 2.970 118.745 115.700 0.125 0.000 2.548 348 S HA 0.739 5.209 4.470 0.000 0.000 0.286 348 S C -1.230 173.488 174.600 0.196 0.000 1.098 348 S CA -0.529 57.751 58.200 0.132 0.000 0.930 348 S CB 1.049 64.305 63.200 0.093 0.000 1.070 348 S HN 0.775 nan 8.310 nan 0.000 0.480 349 C N 3.380 122.773 119.300 0.155 0.000 2.782 349 C HA 0.699 5.159 4.460 0.000 0.000 0.328 349 C C -0.439 174.580 174.990 0.048 0.000 1.145 349 C CA -1.058 58.015 59.018 0.092 0.000 1.358 349 C CB 0.720 28.503 27.740 0.071 0.000 1.841 349 C HN 1.026 nan 8.230 nan 0.000 0.477 350 R N 1.409 121.921 120.500 0.019 0.000 2.539 350 R HA 0.653 4.993 4.340 0.000 0.000 0.275 350 R C -0.351 175.953 176.300 0.007 0.000 1.077 350 R CA 0.099 56.210 56.100 0.018 0.000 1.097 350 R CB 0.666 30.974 30.300 0.014 0.000 1.018 350 R HN 0.980 nan 8.270 nan 0.000 0.483 364 L N 1.384 122.638 121.223 0.052 0.000 2.305 364 L HA 0.653 4.993 4.340 0.000 0.000 0.284 364 L C -0.870 176.026 176.870 0.043 0.000 1.013 364 L CA -1.137 53.735 54.840 0.052 0.000 0.819 364 L CB 1.627 43.726 42.059 0.066 0.000 1.227 364 L HN 0.639 nan 8.230 nan 0.000 0.417 365 L N 5.385 126.633 121.223 0.042 0.000 2.260 365 L HA 0.475 4.815 4.340 0.000 0.000 0.289 365 L C -0.547 176.335 176.870 0.020 0.000 1.057 365 L CA 0.010 54.867 54.840 0.029 0.000 0.811 365 L CB 1.340 43.421 42.059 0.037 0.000 1.184 365 L HN 0.254 nan 8.230 nan 0.000 0.429 366 V N 5.288 125.185 119.914 -0.028 0.000 2.417 366 V HA 0.473 4.593 4.120 0.000 0.000 0.291 366 V C -0.182 175.849 176.094 -0.106 0.000 1.024 366 V CA -0.730 61.527 62.300 -0.072 0.000 0.861 366 V CB 1.593 33.316 31.823 -0.168 0.000 0.985 366 V HN 0.713 nan 8.190 nan 0.000 0.436 367 E N 4.499 124.640 120.200 -0.099 0.000 2.158 367 E HA 0.576 4.926 4.350 0.000 0.000 0.271 367 E C -1.354 175.179 176.600 -0.112 0.000 0.911 367 E CA -0.446 55.846 56.400 -0.180 0.000 0.767 367 E CB 2.259 31.837 29.700 -0.204 0.000 1.120 367 E HN 0.620 nan 8.360 nan 0.000 0.405 368 F N 1.366 121.181 119.950 -0.225 0.000 2.546 368 F HA 0.780 5.307 4.527 0.000 0.000 0.320 368 F C -1.385 174.319 175.800 -0.161 0.000 1.076 368 F CA -1.124 56.803 58.000 -0.122 0.000 0.928 368 F CB 0.805 39.785 39.000 -0.033 0.000 1.189 368 F HN 0.157 nan 8.300 nan 0.000 0.465 369 L N 1.945 123.182 121.223 0.023 0.000 2.568 369 L HA 0.648 4.988 4.340 0.000 0.000 0.257 369 L C -1.654 175.276 176.870 0.101 0.000 1.024 369 L CA -0.602 54.115 54.840 -0.206 0.000 0.854 369 L CB 2.075 43.963 42.059 -0.286 0.000 1.460 369 L HN 0.920 nan 8.230 nan 0.000 0.409 370 W N -0.214 121.115 121.300 0.048 0.000 3.129 370 W HA 0.897 5.558 4.660 0.000 0.000 0.333 370 W C -0.941 175.589 176.519 0.020 0.000 1.141 370 W CA -0.982 56.407 57.345 0.072 0.000 1.224 370 W CB 1.518 31.072 29.460 0.157 0.000 1.393 370 W HN 0.517 nan 8.180 nan 0.000 0.499 371 S N 1.763 117.572 115.700 0.183 0.000 2.546 371 S HA 0.806 5.276 4.470 0.000 0.000 0.274 371 S C -1.464 173.195 174.600 0.098 0.000 1.121 371 S CA -0.587 57.622 58.200 0.014 0.000 0.887 371 S CB 0.865 63.994 63.200 -0.119 0.000 1.094 371 S HN 1.006 nan 8.310 nan 0.000 0.474 372 H N -1.108 118.001 119.070 0.064 0.000 3.037 372 H HA 0.511 5.067 4.556 0.000 0.000 0.336 372 H C 0.025 175.413 175.328 0.100 0.000 1.323 372 H CA -0.251 55.837 56.048 0.066 0.000 1.159 372 H CB 0.686 30.495 29.762 0.079 0.000 1.882 372 H HN 0.409 nan 8.280 nan 0.000 0.535 373 T N -1.753 112.973 114.554 0.287 0.000 3.044 373 T HA 0.192 4.542 4.350 0.000 0.000 0.260 373 T C 0.554 175.418 174.700 0.274 0.000 1.019 373 T CA 0.397 62.644 62.100 0.245 0.000 0.921 373 T CB -0.551 68.486 68.868 0.281 0.000 1.053 373 T HN 0.894 nan 8.240 nan 0.000 0.533 374 T N -0.192 114.566 114.554 0.340 0.000 2.816 374 T HA 0.351 4.702 4.350 0.000 0.000 0.282 374 T C 1.127 175.964 174.700 0.228 0.000 0.993 374 T CA -0.737 61.491 62.100 0.213 0.000 0.994 374 T CB 1.155 70.090 68.868 0.110 0.000 1.025 374 T HN -0.024 nan 8.240 nan 0.000 0.529 375 E N 0.766 121.050 120.200 0.139 0.000 2.070 375 E HA -0.082 4.268 4.350 0.000 0.000 0.197 375 E C 1.209 177.909 176.600 0.167 0.000 1.004 375 E CA 1.798 58.289 56.400 0.152 0.000 0.805 375 E CB -0.205 29.577 29.700 0.138 0.000 0.744 375 E HN 0.833 nan 8.360 nan 0.000 0.451 379 V N 3.112 122.822 119.914 -0.340 0.000 3.102 379 V HA 1.097 5.218 4.120 0.000 0.000 0.312 379 V C -0.050 175.932 176.094 -0.186 0.000 1.135 379 V CA 0.261 62.407 62.300 -0.256 0.000 1.022 379 V CB 1.765 33.286 31.823 -0.503 0.000 1.056 379 V HN 1.744 nan 8.190 nan 0.000 0.436 380 G N 1.477 110.222 108.800 -0.092 0.000 2.753 380 G HA2 0.752 4.712 3.960 0.000 0.000 0.297 380 G HA3 0.752 4.712 3.960 0.000 0.000 0.297 380 G C -1.631 173.246 174.900 -0.038 0.000 1.430 380 G CA -0.352 44.680 45.100 -0.113 0.000 1.040 380 G HN 1.730 nan 8.290 nan 0.000 0.530 384 A N 3.428 126.287 122.820 0.064 0.000 1.940 384 A HA -0.086 4.234 4.320 0.000 0.000 0.219 384 A C 1.774 179.387 177.584 0.048 0.000 1.176 384 A CA 1.907 53.970 52.037 0.042 0.000 0.631 384 A CB -0.675 18.360 19.000 0.059 0.000 0.814 384 A HN 0.874 nan 8.150 nan 0.000 0.446 385 Q N -1.139 118.705 119.800 0.073 0.000 2.230 385 Q HA -0.128 4.213 4.340 0.000 0.000 0.202 385 Q C 1.606 177.639 176.000 0.056 0.000 0.963 385 Q CA 1.207 57.048 55.803 0.062 0.000 0.866 385 Q CB -0.099 28.683 28.738 0.074 0.000 0.931 385 Q HN 0.755 nan 8.270 nan 0.000 0.452 386 D N -1.029 119.410 120.400 0.066 0.000 2.106 386 D HA -0.059 4.581 4.640 0.000 0.000 0.203 386 D C 1.369 177.684 176.300 0.025 0.000 0.977 386 D CA 2.017 56.051 54.000 0.056 0.000 0.844 386 D CB 0.034 40.882 40.800 0.080 0.000 1.002 386 D HN 0.277 nan 8.370 nan 0.000 0.461 387 G N -0.257 108.547 108.800 0.006 0.000 2.313 387 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 387 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 387 G C 0.392 175.272 174.900 -0.033 0.000 1.023 387 G CA 0.262 45.355 45.100 -0.011 0.000 0.626 387 G HN 0.529 nan 8.290 nan 0.000 0.503 388 K N 1.231 121.607 120.400 -0.039 0.000 2.244 388 K HA 0.750 5.070 4.320 0.000 0.000 0.260 388 K C 0.439 176.970 176.600 -0.116 0.000 0.951 388 K CA -0.035 56.214 56.287 -0.063 0.000 0.826 388 K CB 1.438 33.911 32.500 -0.044 0.000 1.108 388 K HN 0.604 nan 8.250 nan 0.000 0.433 389 A N 3.587 126.320 122.820 -0.145 0.000 2.407 389 A HA 0.308 4.629 4.320 0.000 0.000 0.248 389 A C -0.845 176.575 177.584 -0.273 0.000 1.082 389 A CA -0.178 51.721 52.037 -0.230 0.000 0.785 389 A CB 0.328 19.205 19.000 -0.204 0.000 1.020 389 A HN 0.676 nan 8.150 nan 0.000 0.489 390 K N 1.001 121.113 120.400 -0.479 0.000 2.244 390 K HA 0.574 4.894 4.320 0.000 0.000 0.260 390 K C -0.232 176.107 176.600 -0.436 0.000 0.951 390 K CA -0.212 55.780 56.287 -0.491 0.000 0.826 390 K CB 1.922 33.954 32.500 -0.780 0.000 1.108 390 K HN 0.792 nan 8.250 nan 0.000 0.433 391 T N -0.603 113.826 114.554 -0.207 0.000 2.908 391 T HA 0.662 5.012 4.350 0.000 0.000 0.290 391 T C -1.097 173.599 174.700 -0.006 0.000 1.034 391 T CA -0.807 61.217 62.100 -0.128 0.000 1.010 391 T CB 1.394 70.205 68.868 -0.095 0.000 1.068 391 T HN 0.721 nan 8.240 nan 0.000 0.481 392 H N 0.345 119.310 119.070 -0.175 0.000 3.094 392 H HA 0.510 5.066 4.556 0.000 0.000 0.346 392 H C -1.951 173.248 175.328 -0.216 0.000 1.238 392 H CA -1.042 54.919 56.048 -0.144 0.000 1.209 392 H CB 1.137 30.846 29.762 -0.089 0.000 1.911 392 H HN 0.661 nan 8.280 nan 0.000 0.540 393 I N 3.761 123.857 120.570 -0.790 0.000 2.330 393 I HA 0.198 4.368 4.170 0.000 0.000 0.286 393 I C 0.257 175.842 176.117 -0.886 0.000 1.025 393 I CA -0.206 60.676 61.300 -0.695 0.000 1.197 393 I CB 0.684 38.446 38.000 -0.396 0.000 1.358 393 I HN 0.559 nan 8.210 nan 0.000 0.467 394 S N 7.973 123.308 115.700 -0.609 0.000 2.499 394 S HA 0.481 4.951 4.470 0.000 0.000 0.275 394 S C 0.030 174.693 174.600 0.106 0.000 1.257 394 S CA -0.366 57.816 58.200 -0.031 0.000 1.050 394 S CB 0.466 63.922 63.200 0.425 0.000 0.937 394 S HN 0.550 nan 8.310 nan 0.000 0.490 395 R N 3.277 123.904 120.500 0.212 0.000 2.803 395 R HA 0.502 4.842 4.340 0.000 0.000 0.276 395 R C -0.697 175.770 176.300 0.278 0.000 0.978 395 R CA -0.929 55.304 56.100 0.222 0.000 0.939 395 R CB 1.207 31.593 30.300 0.143 0.000 1.179 395 R HN 0.568 nan 8.270 nan 0.000 0.472 396 L N 3.666 125.048 121.223 0.265 0.000 2.426 396 L HA 0.236 4.576 4.340 0.000 0.000 0.271 396 L C -1.524 175.422 176.870 0.127 0.000 1.169 396 L CA -1.539 53.409 54.840 0.180 0.000 0.836 396 L CB 0.156 42.306 42.059 0.152 0.000 1.112 396 L HN 0.354 nan 8.230 nan 0.000 0.465 397 P HA 0.220 nan 4.420 nan 0.000 0.273 397 P C -2.618 174.720 177.300 0.063 0.000 1.250 397 P CA -1.351 61.796 63.100 0.079 0.000 0.793 397 P CB -0.381 31.357 31.700 0.064 0.000 1.011 398 P HA 0.143 nan 4.420 nan 0.000 0.268 398 P C 0.998 178.318 177.300 0.033 0.000 1.204 398 P CA 1.196 64.321 63.100 0.042 0.000 0.768 398 P CB -0.059 31.664 31.700 0.038 0.000 0.842 399 G N 1.860 110.676 108.800 0.027 0.000 2.358 399 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 399 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 399 G C 0.512 175.425 174.900 0.021 0.000 1.073 399 G CA -0.016 45.096 45.100 0.020 0.000 0.635 399 G HN 0.849 nan 8.290 nan 0.000 0.509 400 A N 0.145 122.982 122.820 0.028 0.000 2.466 400 A HA 0.586 4.906 4.320 0.000 0.000 0.238 400 A C 0.355 177.957 177.584 0.029 0.000 1.074 400 A CA 0.929 52.983 52.037 0.030 0.000 0.774 400 A CB 0.741 19.765 19.000 0.040 0.000 1.015 400 A HN 1.301 nan 8.150 nan 0.000 0.498 401 V N 1.583 121.513 119.914 0.026 0.000 2.448 401 V HA 0.536 4.656 4.120 0.000 0.000 0.295 401 V C 0.732 176.847 176.094 0.035 0.000 1.025 401 V CA -0.370 61.944 62.300 0.022 0.000 0.859 401 V CB 1.193 33.022 31.823 0.011 0.000 0.988 401 V HN 1.237 nan 8.190 nan 0.000 0.431 402 A N 3.581 126.423 122.820 0.037 0.000 2.548 402 A HA 0.505 4.825 4.320 0.000 0.000 0.247 402 A C 1.500 179.115 177.584 0.052 0.000 1.067 402 A CA 0.869 52.941 52.037 0.058 0.000 0.757 402 A CB -0.516 18.509 19.000 0.043 0.000 0.996 402 A HN 2.256 nan 8.150 nan 0.000 0.504 403 G N 1.226 110.070 108.800 0.074 0.000 2.175 403 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 403 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 403 G C 0.587 175.497 174.900 0.017 0.000 0.982 403 G CA 0.641 45.774 45.100 0.054 0.000 0.641 403 G HN 0.727 nan 8.290 nan 0.000 0.527 404 Q N -0.561 119.253 119.800 0.024 0.000 2.254 404 Q HA 0.254 4.594 4.340 0.000 0.000 0.259 404 Q C 1.110 177.119 176.000 0.016 0.000 0.815 404 Q CA 1.165 56.971 55.803 0.007 0.000 0.961 404 Q CB 1.109 29.848 28.738 0.001 0.000 1.140 404 Q HN 0.946 nan 8.270 nan 0.000 0.502 405 S N -0.744 114.975 115.700 0.032 0.000 2.671 405 S HA 0.788 5.258 4.470 0.000 0.000 0.299 405 S C -0.218 174.400 174.600 0.029 0.000 1.116 405 S CA -0.734 57.481 58.200 0.026 0.000 0.912 405 S CB 2.353 65.566 63.200 0.022 0.000 1.130 405 S HN -0.118 nan 8.310 nan 0.000 0.501 406 V N 0.772 120.685 119.914 -0.002 0.000 2.540 406 V HA 0.811 4.931 4.120 0.000 0.000 0.302 406 V C 0.017 176.046 176.094 -0.110 0.000 1.035 406 V CA -0.601 61.672 62.300 -0.045 0.000 0.873 406 V CB 1.362 33.162 31.823 -0.038 0.000 0.992 406 V HN 1.233 nan 8.190 nan 0.000 0.428 407 A N 5.464 128.133 122.820 -0.252 0.000 2.317 407 A HA 0.944 5.264 4.320 0.000 0.000 0.327 407 A C -0.837 176.579 177.584 -0.280 0.000 1.178 407 A CA -0.555 51.315 52.037 -0.278 0.000 0.817 407 A CB 1.017 19.747 19.000 -0.450 0.000 1.189 407 A HN 0.954 nan 8.150 nan 0.000 0.489 408 I N 1.044 121.509 120.570 -0.176 0.000 2.722 408 I HA 0.550 4.720 4.170 0.000 0.000 0.292 408 I C -1.335 174.637 176.117 -0.242 0.000 1.267 408 I CA -0.170 60.976 61.300 -0.257 0.000 1.036 408 I CB 1.869 39.633 38.000 -0.394 0.000 1.281 408 I HN 0.856 nan 8.210 nan 0.000 0.423 409 E N 4.538 124.421 120.200 -0.530 0.000 2.413 409 E HA 0.789 5.139 4.350 0.000 0.000 0.277 409 E C -0.971 174.972 176.600 -1.095 0.000 0.958 409 E CA -1.099 54.920 56.400 -0.635 0.000 0.779 409 E CB 2.581 31.981 29.700 -0.501 0.000 1.278 409 E HN 0.828 nan 8.360 nan 0.000 0.456 410 G N -0.437 107.854 108.800 -0.847 0.000 2.548 410 G HA2 0.706 4.666 3.960 0.000 0.000 0.301 410 G HA3 0.706 4.666 3.960 0.000 0.000 0.301 410 G C -1.104 173.234 174.900 -0.938 0.000 1.349 410 G CA -0.048 44.465 45.100 -0.977 0.000 0.792 410 G HN 0.682 nan 8.290 nan 0.000 0.481 411 G N -2.083 105.787 108.800 -1.551 0.000 2.619 411 G HA2 0.855 4.815 3.960 0.000 0.000 0.305 411 G HA3 0.855 4.815 3.960 0.000 0.000 0.305 411 G C -1.173 173.042 174.900 -1.142 0.000 1.330 411 G CA 0.403 44.760 45.100 -1.239 0.000 0.789 411 G HN 1.938 nan 8.290 nan 0.000 0.487 412 V N -3.522 116.151 119.914 -0.402 0.000 3.007 412 V HA 0.884 5.004 4.120 0.000 0.000 0.311 412 V C -0.699 175.443 176.094 0.080 0.000 1.120 412 V CA -1.081 61.127 62.300 -0.152 0.000 0.980 412 V CB 1.216 32.959 31.823 -0.134 0.000 1.033 412 V HN 1.503 nan 8.190 nan 0.000 0.429 413 C N 3.093 122.403 119.300 0.016 0.000 3.090 413 C HA 0.754 5.215 4.460 0.000 0.000 0.347 413 C C -0.628 174.359 174.990 -0.006 0.000 1.147 413 C CA -0.403 58.630 59.018 0.026 0.000 1.305 413 C CB 1.755 29.471 27.740 -0.040 0.000 1.692 413 C HN 1.276 nan 8.230 nan 0.000 0.506 414 R N 3.619 124.139 120.500 0.034 0.000 2.393 414 R HA 0.833 5.173 4.340 0.000 0.000 0.310 414 R C -1.540 174.795 176.300 0.058 0.000 0.968 414 R CA -0.490 55.631 56.100 0.035 0.000 0.867 414 R CB 0.954 31.275 30.300 0.035 0.000 1.124 414 R HN 0.635 nan 8.270 nan 0.000 0.450 415 L N 2.581 123.842 121.223 0.063 0.000 2.334 415 L HA 0.405 4.745 4.340 0.000 0.000 0.273 415 L C 0.336 177.251 176.870 0.075 0.000 1.013 415 L CA -0.384 54.508 54.840 0.087 0.000 0.816 415 L CB 1.756 43.882 42.059 0.111 0.000 1.278 415 L HN 0.683 nan 8.230 nan 0.000 0.431 416 E N 0.000 120.243 120.200 0.073 0.000 2.725 416 E HA 0.000 4.350 4.350 0.000 0.000 0.291 416 E CA 0.000 56.432 56.400 0.053 0.000 0.976 416 E CB 0.000 29.720 29.700 0.034 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440