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 1xmb_1_A DATA FIRST_RESID 37 DATA SEQUENCE KLLEFAKSPE VFDWMVKIRR KIHENPELGY EELETSKLIR SELELIGIKY DATA SEQUENCE RYPVAITGVI GYIGTGEPPF VALRADMDAL PIQEGVEWEH KSKIAGKMHA DATA SEQUENCE CGHDGHVTML LGAAKILHEH RHHLQGTVVL IFQPAEEGLS GAKKMREEGA DATA SEQUENCE LKNVEAIFGI HLSARIPFGK AASRAGSFLA GAGVFEAVIT GKXXXXXXXX DATA SEQUENCE XTIDPVVAAS SIVLSLQQLV SRETDPLDSK VVTVSKVNXX XXXXXXPDSI DATA SEQUENCE TIGGTLRAFT GFTQLQQRVK EVITKQAAVH RCNASVNLTP NGREPMPPTV DATA SEQUENCE NNKDLYKQFK KVVRDLLGQE AFVEAAPVMG SEDFSYFAET IPGHFSLLGM DATA SEQUENCE QDETNGYASS HSPLYRINED VLPYGAAIHA SMAVQYLKEK AS 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.640 176.600 0.067 0.000 0.988 37 K CA 0.000 56.293 56.287 0.009 0.000 0.838 37 K CB 0.000 32.503 32.500 0.005 0.000 1.064 38 L N 0.142 121.407 121.223 0.071 0.000 2.362 38 L HA 0.094 4.433 4.340 -0.002 0.000 0.219 38 L C 1.979 178.912 176.870 0.104 0.000 1.134 38 L CA 1.241 56.181 54.840 0.165 0.000 0.807 38 L CB -0.847 41.295 42.059 0.138 0.000 0.927 38 L HN 0.032 nan 8.230 nan 0.000 0.447 39 L N 0.089 121.318 121.223 0.011 0.000 2.056 39 L HA -0.061 4.278 4.340 -0.002 0.000 0.207 39 L C 2.515 179.353 176.870 -0.054 0.000 1.078 39 L CA 1.625 56.421 54.840 -0.073 0.000 0.749 39 L CB -0.695 41.284 42.059 -0.133 0.000 0.901 39 L HN 0.299 nan 8.230 nan 0.000 0.433 40 E N -0.933 119.272 120.200 0.009 0.000 2.107 40 E HA -0.205 4.143 4.350 -0.002 0.000 0.191 40 E C 2.115 178.792 176.600 0.128 0.000 0.982 40 E CA 0.907 57.326 56.400 0.031 0.000 0.809 40 E CB -0.682 29.038 29.700 0.033 0.000 0.756 40 E HN 0.451 nan 8.360 nan 0.000 0.459 41 F N 2.143 122.094 119.950 0.002 0.000 2.095 41 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 41 F C 2.248 178.074 175.800 0.044 0.000 1.104 41 F CA 1.185 59.202 58.000 0.029 0.000 1.232 41 F CB -0.760 38.274 39.000 0.057 0.000 0.987 41 F HN -0.007 nan 8.300 nan 0.000 0.475 42 A N 0.014 122.784 122.820 -0.083 0.000 1.972 42 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 42 A C 2.241 179.788 177.584 -0.060 0.000 1.169 42 A CA 1.768 53.721 52.037 -0.141 0.000 0.635 42 A CB -0.639 18.316 19.000 -0.075 0.000 0.810 42 A HN 0.471 nan 8.150 nan 0.000 0.446 43 K N 0.744 121.100 120.400 -0.073 0.000 2.418 43 K HA 0.028 4.347 4.320 -0.002 0.000 0.195 43 K C 0.788 177.384 176.600 -0.006 0.000 1.035 43 K CA 0.505 56.726 56.287 -0.110 0.000 1.003 43 K CB -0.023 32.372 32.500 -0.174 0.000 0.793 43 K HN 0.603 nan 8.250 nan 0.000 0.494 44 S N 1.323 117.055 115.700 0.055 0.000 2.568 44 S HA 0.061 4.530 4.470 -0.002 0.000 0.282 44 S C -1.968 172.727 174.600 0.158 0.000 1.338 44 S CA -1.188 57.078 58.200 0.110 0.000 1.045 44 S CB 0.957 64.264 63.200 0.179 0.000 0.873 44 S HN -0.177 nan 8.310 nan 0.000 0.516 45 P HA -0.184 nan 4.420 nan 0.000 0.215 45 P C 1.538 178.932 177.300 0.158 0.000 1.163 45 P CA 1.634 64.845 63.100 0.185 0.000 0.894 45 P CB -0.022 31.756 31.700 0.131 0.000 0.791 46 E N -0.488 119.784 120.200 0.120 0.000 2.055 46 E HA -0.205 4.144 4.350 -0.002 0.000 0.209 46 E C 1.812 178.460 176.600 0.079 0.000 1.036 46 E CA 2.021 58.469 56.400 0.081 0.000 0.849 46 E CB -1.086 28.662 29.700 0.080 0.000 0.767 46 E HN -0.061 nan 8.360 nan 0.000 0.461 47 V N 0.087 120.024 119.914 0.039 0.000 2.407 47 V HA -0.126 3.993 4.120 -0.002 0.000 0.245 47 V C 2.104 178.360 176.094 0.269 0.000 1.041 47 V CA 1.731 64.062 62.300 0.052 0.000 1.040 47 V CB -0.647 31.027 31.823 -0.249 0.000 0.671 47 V HN 0.324 nan 8.190 nan 0.000 0.455 48 F N 1.860 121.857 119.950 0.077 0.000 2.128 48 F HA -0.109 4.417 4.527 -0.002 0.000 0.295 48 F C 2.089 177.947 175.800 0.098 0.000 1.100 48 F CA 1.736 59.783 58.000 0.079 0.000 1.260 48 F CB -0.438 38.591 39.000 0.049 0.000 1.009 48 F HN 0.198 nan 8.300 nan 0.000 0.476 49 D N -0.477 119.908 120.400 -0.026 0.000 2.117 49 D HA -0.243 4.396 4.640 -0.002 0.000 0.197 49 D C 1.866 178.132 176.300 -0.057 0.000 0.987 49 D CA 1.484 55.409 54.000 -0.126 0.000 0.829 49 D CB -0.988 39.834 40.800 0.036 0.000 0.961 49 D HN 0.553 nan 8.370 nan 0.000 0.460 50 W N 1.169 122.394 121.300 -0.125 0.000 2.355 50 W HA -0.094 4.565 4.660 -0.002 0.000 0.309 50 W C 2.292 178.738 176.519 -0.121 0.000 1.206 50 W CA 1.254 58.539 57.345 -0.099 0.000 1.284 50 W CB -0.357 29.067 29.460 -0.059 0.000 1.145 50 W HN -0.164 nan 8.180 nan 0.000 0.502 51 M N -0.166 119.357 119.600 -0.128 0.000 2.108 51 M HA -0.249 4.229 4.480 -0.002 0.000 0.261 51 M C 1.850 177.949 176.300 -0.334 0.000 1.066 51 M CA 1.936 57.046 55.300 -0.317 0.000 1.107 51 M CB -0.871 31.689 32.600 -0.067 0.000 1.356 51 M HN -0.098 nan 8.290 nan 0.000 0.406 52 V N 0.555 120.238 119.914 -0.385 0.000 2.343 52 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 52 V C 2.141 178.053 176.094 -0.304 0.000 1.051 52 V CA 1.803 63.880 62.300 -0.372 0.000 1.036 52 V CB -0.692 30.822 31.823 -0.514 0.000 0.654 52 V HN 0.468 nan 8.190 nan 0.000 0.451 53 K N -0.274 119.952 120.400 -0.290 0.000 2.057 53 K HA -0.077 4.241 4.320 -0.002 0.000 0.206 53 K C 2.062 178.498 176.600 -0.273 0.000 1.050 53 K CA 1.471 57.604 56.287 -0.258 0.000 0.935 53 K CB -0.291 32.099 32.500 -0.183 0.000 0.715 53 K HN 0.379 nan 8.250 nan 0.000 0.439 54 I N 1.031 121.382 120.570 -0.365 0.000 2.142 54 I HA -0.291 3.878 4.170 -0.002 0.000 0.240 54 I C 2.755 178.728 176.117 -0.240 0.000 1.078 54 I CA 1.030 62.117 61.300 -0.355 0.000 1.343 54 I CB -0.249 37.425 38.000 -0.542 0.000 1.046 54 I HN 0.165 nan 8.210 nan 0.000 0.405 55 R N 1.553 121.921 120.500 -0.221 0.000 2.096 55 R HA -0.207 4.132 4.340 -0.002 0.000 0.240 55 R C 2.331 178.589 176.300 -0.069 0.000 1.139 55 R CA 1.895 57.918 56.100 -0.128 0.000 0.952 55 R CB -0.337 29.902 30.300 -0.101 0.000 0.854 55 R HN 0.344 nan 8.270 nan 0.000 0.436 56 R N 0.041 120.462 120.500 -0.132 0.000 2.115 56 R HA -0.096 4.243 4.340 -0.002 0.000 0.226 56 R C 2.343 178.601 176.300 -0.070 0.000 1.100 56 R CA 1.380 57.398 56.100 -0.137 0.000 0.980 56 R CB -0.191 29.823 30.300 -0.477 0.000 0.875 56 R HN 0.043 nan 8.270 nan 0.000 0.445 57 K N 1.438 121.777 120.400 -0.102 0.000 2.057 57 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 57 K C 1.708 178.296 176.600 -0.020 0.000 1.050 57 K CA 1.330 57.579 56.287 -0.063 0.000 0.935 57 K CB -0.152 32.291 32.500 -0.094 0.000 0.715 57 K HN 0.084 nan 8.250 nan 0.000 0.439 58 I N -0.367 120.186 120.570 -0.028 0.000 2.226 58 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 58 I C 2.191 178.372 176.117 0.107 0.000 1.100 58 I CA 1.535 62.837 61.300 0.005 0.000 1.374 58 I CB -0.397 37.552 38.000 -0.084 0.000 1.057 58 I HN 0.320 nan 8.210 nan 0.000 0.413 59 H N 1.199 120.290 119.070 0.035 0.000 2.387 59 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 59 H C 2.023 177.425 175.328 0.123 0.000 1.099 59 H CA 1.796 57.934 56.048 0.151 0.000 1.315 59 H CB 0.122 29.995 29.762 0.184 0.000 1.380 59 H HN 0.330 nan 8.280 nan 0.000 0.513 60 E N -0.790 119.476 120.200 0.111 0.000 2.274 60 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 60 E C 0.272 176.869 176.600 -0.005 0.000 0.996 60 E CA 0.592 57.006 56.400 0.023 0.000 0.840 60 E CB 0.228 29.931 29.700 0.004 0.000 0.772 60 E HN 0.259 nan 8.360 nan 0.000 0.491 61 N N 0.639 119.349 118.700 0.016 0.000 2.765 61 N HA 0.112 4.851 4.740 -0.002 0.000 0.277 61 N C -2.812 172.712 175.510 0.024 0.000 1.750 61 N CA -2.137 50.916 53.050 0.005 0.000 0.827 61 N CB 0.729 39.217 38.487 0.002 0.000 1.200 61 N HN -0.134 nan 8.380 nan 0.000 0.494 62 P HA 0.155 nan 4.420 nan 0.000 0.271 62 P C -0.794 176.439 177.300 -0.112 0.000 1.216 62 P CA 0.267 63.295 63.100 -0.120 0.000 0.771 62 P CB 1.260 32.782 31.700 -0.297 0.000 0.864 63 E N 1.919 122.062 120.200 -0.094 0.000 2.266 63 E HA 0.438 4.787 4.350 -0.002 0.000 0.268 63 E C -0.233 176.325 176.600 -0.070 0.000 0.879 63 E CA -0.934 55.437 56.400 -0.049 0.000 0.762 63 E CB 1.748 31.455 29.700 0.012 0.000 1.199 63 E HN 0.361 nan 8.360 nan 0.000 0.422 64 L N 0.782 121.975 121.223 -0.051 0.000 2.469 64 L HA 0.410 4.749 4.340 -0.002 0.000 0.253 64 L C 1.070 177.925 176.870 -0.025 0.000 1.143 64 L CA -0.828 53.983 54.840 -0.048 0.000 0.804 64 L CB 0.316 42.354 42.059 -0.034 0.000 1.214 64 L HN 0.651 nan 8.230 nan 0.000 0.476 65 G N -0.857 107.910 108.800 -0.055 0.000 2.224 65 G HA2 0.014 3.972 3.960 -0.002 0.000 0.239 65 G HA3 0.014 3.972 3.960 -0.002 0.000 0.239 65 G C -0.277 174.584 174.900 -0.066 0.000 1.240 65 G CA 0.155 45.157 45.100 -0.164 0.000 0.896 65 G HN 0.717 nan 8.290 nan 0.000 0.496 66 Y N -0.890 119.440 120.300 0.049 0.000 4.916 66 Y HA -0.228 4.321 4.550 -0.002 0.000 0.247 66 Y C 1.512 177.435 175.900 0.040 0.000 0.962 66 Y CA 1.366 59.492 58.100 0.043 0.000 1.933 66 Y CB -1.735 36.742 38.460 0.027 0.000 1.451 66 Y HN 0.740 nan 8.280 nan 0.000 0.539 67 E N -0.228 120.052 120.200 0.134 0.000 2.624 67 E HA 0.155 4.503 4.350 -0.002 0.000 0.210 67 E C 0.053 176.693 176.600 0.067 0.000 0.997 67 E CA -0.036 56.419 56.400 0.092 0.000 0.999 67 E CB 0.209 29.946 29.700 0.061 0.000 1.040 67 E HN 0.394 nan 8.360 nan 0.000 0.469 68 E N 1.120 121.366 120.200 0.075 0.000 2.594 68 E HA 0.045 4.394 4.350 -0.002 0.000 0.300 68 E C 0.926 177.561 176.600 0.059 0.000 1.568 68 E CA -0.009 56.429 56.400 0.064 0.000 1.811 68 E CB -0.165 29.580 29.700 0.075 0.000 1.458 68 E HN 0.260 nan 8.360 nan 0.000 0.470 69 L N 0.427 121.682 121.223 0.052 0.000 1.994 69 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 69 L C 1.985 178.856 176.870 0.002 0.000 1.071 69 L CA 1.086 55.952 54.840 0.042 0.000 0.745 69 L CB -0.192 41.892 42.059 0.041 0.000 0.892 69 L HN 0.286 nan 8.230 nan 0.000 0.431 70 E N -0.333 119.865 120.200 -0.003 0.000 2.107 70 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 70 E C 2.208 178.781 176.600 -0.046 0.000 0.982 70 E CA 1.408 57.793 56.400 -0.026 0.000 0.809 70 E CB -0.377 29.313 29.700 -0.016 0.000 0.756 70 E HN 0.437 nan 8.360 nan 0.000 0.459 71 T N 0.878 115.419 114.554 -0.022 0.000 2.708 71 T HA -0.148 4.201 4.350 -0.002 0.000 0.266 71 T C 2.043 176.685 174.700 -0.097 0.000 1.037 71 T CA 1.642 63.721 62.100 -0.036 0.000 1.146 71 T CB -0.323 68.563 68.868 0.031 0.000 0.865 71 T HN 0.113 nan 8.240 nan 0.000 0.435 72 S N 0.815 116.468 115.700 -0.078 0.000 2.365 72 S HA -0.185 4.284 4.470 -0.002 0.000 0.225 72 S C 2.039 176.477 174.600 -0.270 0.000 1.039 72 S CA 1.543 59.653 58.200 -0.150 0.000 1.033 72 S CB -0.251 62.920 63.200 -0.048 0.000 0.887 72 S HN 0.470 nan 8.310 nan 0.000 0.447 73 K N 0.249 120.526 120.400 -0.205 0.000 2.057 73 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 73 K C 2.061 178.535 176.600 -0.209 0.000 1.049 73 K CA 1.399 57.558 56.287 -0.214 0.000 0.931 73 K CB -0.376 32.047 32.500 -0.128 0.000 0.714 73 K HN 0.301 nan 8.250 nan 0.000 0.440 74 L N 1.452 122.567 121.223 -0.180 0.000 2.046 74 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 74 L C 1.850 178.572 176.870 -0.247 0.000 1.077 74 L CA 1.512 56.245 54.840 -0.178 0.000 0.747 74 L CB -0.255 41.713 42.059 -0.152 0.000 0.896 74 L HN 0.137 nan 8.230 nan 0.000 0.432 75 I N -0.722 119.644 120.570 -0.341 0.000 2.179 75 I HA -0.318 3.851 4.170 -0.002 0.000 0.242 75 I C 2.637 178.448 176.117 -0.509 0.000 1.088 75 I CA 1.362 62.352 61.300 -0.517 0.000 1.357 75 I CB -0.249 37.282 38.000 -0.782 0.000 1.051 75 I HN 0.206 nan 8.210 nan 0.000 0.409 76 R N 0.175 120.354 120.500 -0.535 0.000 2.096 76 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 76 R C 2.467 178.594 176.300 -0.288 0.000 1.127 76 R CA 1.596 57.314 56.100 -0.636 0.000 0.968 76 R CB -0.273 29.588 30.300 -0.732 0.000 0.861 76 R HN 0.264 nan 8.270 nan 0.000 0.440 77 S N 0.687 116.270 115.700 -0.195 0.000 2.368 77 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 77 S C 1.563 176.144 174.600 -0.030 0.000 1.030 77 S CA 1.112 59.266 58.200 -0.077 0.000 0.999 77 S CB -0.095 63.065 63.200 -0.066 0.000 0.844 77 S HN 0.297 nan 8.310 nan 0.000 0.459 78 E N 1.347 121.516 120.200 -0.052 0.000 2.107 78 E HA 0.026 4.375 4.350 -0.002 0.000 0.191 78 E C 2.146 178.782 176.600 0.059 0.000 0.982 78 E CA 0.485 56.921 56.400 0.060 0.000 0.809 78 E CB -0.433 29.316 29.700 0.081 0.000 0.756 78 E HN 0.464 nan 8.360 nan 0.000 0.459 79 L N 0.928 122.137 121.223 -0.024 0.000 2.046 79 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 79 L C 2.386 179.309 176.870 0.089 0.000 1.077 79 L CA 1.348 56.212 54.840 0.039 0.000 0.747 79 L CB -0.469 41.605 42.059 0.024 0.000 0.896 79 L HN 0.110 nan 8.230 nan 0.000 0.432 80 E N 0.255 120.522 120.200 0.112 0.000 2.058 80 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 80 E C 2.326 178.950 176.600 0.040 0.000 0.997 80 E CA 1.223 57.689 56.400 0.111 0.000 0.801 80 E CB -0.196 29.573 29.700 0.114 0.000 0.746 80 E HN 0.437 nan 8.360 nan 0.000 0.450 81 L N 0.577 121.817 121.223 0.027 0.000 2.046 81 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 81 L C 2.454 179.280 176.870 -0.074 0.000 1.077 81 L CA 0.888 55.728 54.840 -0.000 0.000 0.747 81 L CB -0.430 41.652 42.059 0.038 0.000 0.896 81 L HN 0.155 nan 8.230 nan 0.000 0.432 82 I N -0.276 120.231 120.570 -0.105 0.000 2.194 82 I HA -0.175 3.994 4.170 -0.002 0.000 0.246 82 I C 1.404 177.163 176.117 -0.596 0.000 1.093 82 I CA 1.194 62.313 61.300 -0.302 0.000 1.355 82 I CB -0.680 37.176 38.000 -0.240 0.000 1.046 82 I HN 0.241 nan 8.210 nan 0.000 0.413 83 G N 0.244 108.829 108.800 -0.357 0.000 2.489 83 G HA2 0.766 4.725 3.960 -0.002 0.000 0.327 83 G HA3 0.766 4.725 3.960 -0.002 0.000 0.327 83 G C -1.016 173.896 174.900 0.020 0.000 1.189 83 G CA -0.383 44.648 45.100 -0.116 0.000 0.962 83 G HN 0.053 nan 8.290 nan 0.000 0.486 84 I N 0.496 121.129 120.570 0.105 0.000 2.571 84 I HA 0.218 4.387 4.170 -0.002 0.000 0.286 84 I C -0.172 176.082 176.117 0.228 0.000 1.134 84 I CA -0.685 60.727 61.300 0.186 0.000 1.052 84 I CB 2.422 40.530 38.000 0.180 0.000 1.237 84 I HN 0.312 nan 8.210 nan 0.000 0.435 85 K N 5.399 125.924 120.400 0.208 0.000 2.414 85 K HA 0.310 4.629 4.320 -0.002 0.000 0.272 85 K C -1.255 175.532 176.600 0.310 0.000 0.993 85 K CA 0.201 56.580 56.287 0.153 0.000 0.964 85 K CB 0.649 33.243 32.500 0.158 0.000 0.925 85 K HN 0.477 nan 8.250 nan 0.000 0.487 86 Y N -1.427 119.011 120.300 0.229 0.000 2.597 86 Y HA 0.456 5.005 4.550 -0.002 0.000 0.340 86 Y C -0.916 175.139 175.900 0.258 0.000 1.097 86 Y CA -1.518 56.707 58.100 0.209 0.000 1.037 86 Y CB 0.946 39.459 38.460 0.090 0.000 1.305 86 Y HN 0.396 nan 8.280 nan 0.000 0.463 87 R N 2.161 122.948 120.500 0.477 0.000 2.312 87 R HA 0.560 4.899 4.340 -0.002 0.000 0.311 87 R C -2.178 174.400 176.300 0.462 0.000 1.004 87 R CA -0.609 55.721 56.100 0.384 0.000 0.902 87 R CB 0.985 31.472 30.300 0.312 0.000 1.073 87 R HN 0.931 nan 8.270 nan 0.000 0.457 88 Y N 4.924 125.383 120.300 0.265 0.000 2.474 88 Y HA 0.404 4.953 4.550 -0.002 0.000 0.326 88 Y C -2.599 173.388 175.900 0.144 0.000 1.160 88 Y CA -1.803 56.421 58.100 0.207 0.000 1.056 88 Y CB 1.690 40.304 38.460 0.255 0.000 1.330 88 Y HN 0.620 nan 8.280 nan 0.000 0.447 89 P HA 0.540 nan 4.420 nan 0.000 0.288 89 P C -1.586 175.606 177.300 -0.180 0.000 1.267 89 P CA -0.425 62.208 63.100 -0.777 0.000 0.815 89 P CB 2.194 33.394 31.700 -0.835 0.000 0.989 90 V N 1.428 121.337 119.914 -0.008 0.000 2.407 90 V HA 0.511 4.630 4.120 -0.002 0.000 0.291 90 V C 0.520 176.672 176.094 0.096 0.000 1.018 90 V CA -0.333 62.001 62.300 0.056 0.000 0.842 90 V CB 0.692 32.578 31.823 0.106 0.000 0.996 90 V HN 0.922 nan 8.190 nan 0.000 0.426 91 A N 5.181 128.049 122.820 0.080 0.000 2.687 91 A HA -0.207 4.111 4.320 -0.002 0.000 0.299 91 A C 1.144 178.841 177.584 0.188 0.000 1.497 91 A CA 1.404 53.526 52.037 0.141 0.000 0.751 91 A CB -1.879 17.263 19.000 0.235 0.000 1.048 91 A HN 1.584 nan 8.150 nan 0.000 0.464 92 I N -4.680 115.931 120.570 0.069 0.000 4.653 92 I HA -0.432 3.737 4.170 -0.002 0.000 0.046 92 I C 1.661 177.848 176.117 0.117 0.000 0.625 92 I CA 2.552 63.890 61.300 0.064 0.000 0.818 92 I CB -1.659 36.401 38.000 0.101 0.000 0.750 92 I HN 1.134 nan 8.210 nan 0.000 0.157 93 T N -0.656 114.029 114.554 0.220 0.000 3.010 93 T HA 0.442 4.790 4.350 -0.002 0.000 0.257 93 T C 0.808 175.687 174.700 0.298 0.000 1.020 93 T CA 0.463 62.730 62.100 0.279 0.000 0.938 93 T CB 0.223 69.215 68.868 0.208 0.000 1.049 93 T HN 0.670 nan 8.240 nan 0.000 0.522 94 G N 1.055 110.004 108.800 0.248 0.000 2.569 94 G HA2 0.519 4.478 3.960 -0.002 0.000 0.249 94 G HA3 0.519 4.478 3.960 -0.002 0.000 0.249 94 G C -0.992 174.081 174.900 0.289 0.000 1.216 94 G CA -0.316 44.928 45.100 0.240 0.000 0.845 94 G HN 0.375 nan 8.290 nan 0.000 0.568 95 V N 1.487 121.552 119.914 0.253 0.000 2.760 95 V HA 0.430 4.549 4.120 -0.002 0.000 0.309 95 V C -0.396 175.838 176.094 0.234 0.000 1.077 95 V CA -0.522 61.910 62.300 0.219 0.000 0.910 95 V CB 1.905 33.713 31.823 -0.024 0.000 1.008 95 V HN 0.648 nan 8.190 nan 0.000 0.424 96 I N 3.383 124.051 120.570 0.162 0.000 2.410 96 I HA 0.648 4.816 4.170 -0.002 0.000 0.286 96 I C 0.664 176.661 176.117 -0.201 0.000 1.009 96 I CA -0.292 60.998 61.300 -0.017 0.000 1.111 96 I CB 1.914 39.865 38.000 -0.081 0.000 1.262 96 I HN 0.749 nan 8.210 nan 0.000 0.443 97 G N 5.009 113.685 108.800 -0.206 0.000 2.461 97 G HA2 0.668 4.626 3.960 -0.002 0.000 0.329 97 G HA3 0.668 4.626 3.960 -0.002 0.000 0.329 97 G C -1.588 172.997 174.900 -0.525 0.000 1.170 97 G CA -0.274 44.707 45.100 -0.198 0.000 0.935 97 G HN 0.439 nan 8.290 nan 0.000 0.492 98 Y N -0.772 119.644 120.300 0.192 0.000 2.442 98 Y HA 0.609 5.158 4.550 -0.002 0.000 0.344 98 Y C 0.046 176.047 175.900 0.169 0.000 0.976 98 Y CA -0.838 57.366 58.100 0.173 0.000 1.040 98 Y CB 2.369 40.927 38.460 0.163 0.000 1.228 98 Y HN 0.301 nan 8.280 nan 0.000 0.451 99 I N 2.407 123.158 120.570 0.302 0.000 2.534 99 I HA 0.815 4.984 4.170 -0.002 0.000 0.288 99 I C 0.246 176.468 176.117 0.174 0.000 1.077 99 I CA -0.504 60.926 61.300 0.217 0.000 1.051 99 I CB 1.976 40.087 38.000 0.184 0.000 1.234 99 I HN 0.858 nan 8.210 nan 0.000 0.425 100 G N 3.536 112.406 108.800 0.116 0.000 2.225 100 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.203 100 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.203 100 G C 0.530 175.466 174.900 0.061 0.000 1.335 100 G CA 0.063 45.206 45.100 0.071 0.000 1.183 100 G HN 0.647 nan 8.290 nan 0.000 0.488 101 T N -1.238 113.342 114.554 0.043 0.000 2.915 101 T HA 0.345 4.694 4.350 -0.002 0.000 0.269 101 T C 2.526 177.251 174.700 0.041 0.000 1.071 101 T CA 2.476 64.593 62.100 0.028 0.000 1.132 101 T CB -0.257 68.605 68.868 -0.010 0.000 0.878 101 T HN 2.806 nan 8.240 nan 0.000 0.479 102 G N 0.595 109.440 108.800 0.074 0.000 2.199 102 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.254 102 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.254 102 G C -0.110 174.859 174.900 0.116 0.000 0.982 102 G CA 0.241 45.407 45.100 0.109 0.000 0.632 102 G HN 0.652 nan 8.290 nan 0.000 0.529 103 E N 0.664 120.833 120.200 -0.052 0.000 2.339 103 E HA 0.532 4.880 4.350 -0.002 0.000 0.262 103 E C -2.568 173.621 176.600 -0.686 0.000 0.934 103 E CA -1.869 54.423 56.400 -0.180 0.000 0.802 103 E CB 2.027 31.670 29.700 -0.095 0.000 1.275 103 E HN 0.142 nan 8.360 nan 0.000 0.427 104 P HA 0.160 nan 4.420 nan 0.000 0.272 104 P C -2.430 174.642 177.300 -0.380 0.000 1.240 104 P CA -1.172 61.444 63.100 -0.806 0.000 0.791 104 P CB -0.778 30.763 31.700 -0.265 0.000 0.978 105 P HA 0.205 nan 4.420 nan 0.000 0.271 105 P C -0.903 176.256 177.300 -0.236 0.000 1.216 105 P CA 0.292 63.306 63.100 -0.144 0.000 0.776 105 P CB 0.070 31.803 31.700 0.056 0.000 0.881 106 F N 1.674 121.705 119.950 0.135 0.000 2.415 106 F HA 0.400 4.927 4.527 -0.000 0.000 0.348 106 F C 0.589 176.452 175.800 0.105 0.000 1.119 106 F CA -0.705 57.369 58.000 0.123 0.000 1.069 106 F CB 1.585 40.648 39.000 0.105 0.000 1.124 106 F HN 0.023 nan 8.300 nan 0.000 0.472 107 V N 3.518 123.589 119.914 0.262 0.000 2.604 107 V HA 0.897 5.016 4.120 -0.002 0.000 0.305 107 V C -0.822 175.343 176.094 0.118 0.000 1.043 107 V CA -0.551 61.809 62.300 0.100 0.000 0.888 107 V CB 1.472 33.296 31.823 0.001 0.000 0.995 107 V HN 0.894 nan 8.190 nan 0.000 0.429 108 A N 6.910 129.775 122.820 0.074 0.000 2.325 108 A HA 0.926 5.245 4.320 -0.002 0.000 0.333 108 A C -1.122 176.526 177.584 0.106 0.000 1.155 108 A CA -0.707 51.351 52.037 0.036 0.000 0.814 108 A CB 1.161 20.117 19.000 -0.074 0.000 1.206 108 A HN 0.897 nan 8.150 nan 0.000 0.482 109 L N 1.922 123.157 121.223 0.019 0.000 2.386 109 L HA 0.666 5.005 4.340 -0.002 0.000 0.271 109 L C 0.083 176.886 176.870 -0.112 0.000 0.993 109 L CA -0.812 54.031 54.840 0.004 0.000 0.819 109 L CB 1.756 43.722 42.059 -0.155 0.000 1.294 109 L HN 0.765 nan 8.230 nan 0.000 0.414 110 R N 2.512 123.014 120.500 0.004 0.000 2.621 110 R HA 0.896 5.234 4.340 -0.002 0.000 0.292 110 R C -1.788 174.510 176.300 -0.004 0.000 0.969 110 R CA -0.374 55.736 56.100 0.016 0.000 0.887 110 R CB 2.202 32.688 30.300 0.310 0.000 1.180 110 R HN 0.782 nan 8.270 nan 0.000 0.450 111 A N 3.049 125.809 122.820 -0.099 0.000 2.475 111 A HA 0.525 4.843 4.320 -0.002 0.000 0.301 111 A C -1.468 176.152 177.584 0.059 0.000 1.059 111 A CA -0.845 51.186 52.037 -0.010 0.000 0.710 111 A CB 1.482 20.449 19.000 -0.055 0.000 1.288 111 A HN 0.779 nan 8.150 nan 0.000 0.408 112 D N 0.946 121.385 120.400 0.065 0.000 2.217 112 D HA 0.558 5.197 4.640 -0.002 0.000 0.248 112 D C 0.412 176.755 176.300 0.071 0.000 1.008 112 D CA -0.670 53.333 54.000 0.004 0.000 0.914 112 D CB 1.162 41.825 40.800 -0.228 0.000 1.182 112 D HN 0.396 nan 8.370 nan 0.000 0.451 113 M N -0.256 119.432 119.600 0.147 0.000 2.379 113 M HA 0.051 4.530 4.480 -0.002 0.000 0.265 113 M C -0.272 176.223 176.300 0.325 0.000 1.095 113 M CA -0.198 55.232 55.300 0.217 0.000 1.075 113 M CB 0.311 33.013 32.600 0.169 0.000 1.443 113 M HN 0.405 nan 8.290 nan 0.000 0.519 114 D N 1.189 121.792 120.400 0.339 0.000 2.225 114 D HA 0.528 5.167 4.640 -0.002 0.000 0.249 114 D C -0.399 175.981 176.300 0.134 0.000 1.052 114 D CA -0.371 53.753 54.000 0.207 0.000 0.909 114 D CB 1.545 42.390 40.800 0.076 0.000 1.186 114 D HN 0.048 nan 8.370 nan 0.000 0.431 115 A N 1.614 124.294 122.820 -0.234 0.000 2.378 115 A HA 0.701 5.020 4.320 -0.002 0.000 0.293 115 A C -0.275 177.122 177.584 -0.312 0.000 1.250 115 A CA -0.776 50.912 52.037 -0.581 0.000 0.915 115 A CB 0.521 18.962 19.000 -0.931 0.000 1.402 115 A HN 0.601 nan 8.150 nan 0.000 0.502 116 L N -0.188 120.849 121.223 -0.310 0.000 2.341 116 L HA 0.453 4.792 4.340 -0.002 0.000 0.267 116 L C -2.132 174.655 176.870 -0.139 0.000 1.009 116 L CA -1.955 52.772 54.840 -0.188 0.000 0.819 116 L CB 2.782 44.721 42.059 -0.199 0.000 1.323 116 L HN 0.484 nan 8.230 nan 0.000 0.425 117 P HA 0.210 nan 4.420 nan 0.000 0.226 117 P C -0.719 176.557 177.300 -0.040 0.000 1.783 117 P CA 0.318 63.384 63.100 -0.057 0.000 0.980 117 P CB -0.327 31.352 31.700 -0.035 0.000 1.967 118 I N 0.867 121.406 120.570 -0.052 0.000 2.509 118 I HA 0.252 4.421 4.170 -0.002 0.000 0.293 118 I C 0.385 176.487 176.117 -0.024 0.000 1.020 118 I CA -1.187 60.096 61.300 -0.027 0.000 1.088 118 I CB 2.340 40.324 38.000 -0.026 0.000 1.267 118 I HN -0.060 nan 8.210 nan 0.000 0.430 119 Q N 5.520 125.317 119.800 -0.005 0.000 2.286 119 Q HA 0.070 4.409 4.340 -0.002 0.000 0.267 119 Q C -0.243 175.773 176.000 0.027 0.000 1.028 119 Q CA 0.194 56.000 55.803 0.005 0.000 0.901 119 Q CB 0.648 29.392 28.738 0.009 0.000 1.183 119 Q HN 0.493 nan 8.270 nan 0.000 0.392 120 E N 2.142 122.366 120.200 0.040 0.000 2.415 120 E HA 0.176 4.524 4.350 -0.002 0.000 0.263 120 E C 0.238 176.896 176.600 0.096 0.000 0.995 120 E CA 0.454 56.908 56.400 0.091 0.000 0.915 120 E CB 0.357 30.138 29.700 0.135 0.000 0.951 120 E HN 0.896 nan 8.360 nan 0.000 0.449 121 G N 3.450 112.311 108.800 0.101 0.000 3.126 121 G HA2 0.072 4.031 3.960 -0.002 0.000 0.224 121 G HA3 0.072 4.031 3.960 -0.002 0.000 0.224 121 G C -0.097 174.859 174.900 0.093 0.000 1.142 121 G CA -0.222 44.926 45.100 0.081 0.000 0.759 121 G HN 0.394 nan 8.290 nan 0.000 0.550 122 V N 2.004 122.003 119.914 0.142 0.000 2.455 122 V HA 0.232 4.351 4.120 -0.002 0.000 0.273 122 V C -0.422 175.828 176.094 0.261 0.000 1.045 122 V CA -0.672 61.712 62.300 0.141 0.000 0.976 122 V CB 1.414 33.292 31.823 0.093 0.000 0.993 122 V HN 0.143 nan 8.190 nan 0.000 0.475 123 E N 6.567 126.879 120.200 0.186 0.000 2.089 123 E HA 0.354 4.703 4.350 -0.002 0.000 0.284 123 E C -0.513 176.273 176.600 0.309 0.000 1.023 123 E CA -0.094 56.427 56.400 0.202 0.000 0.819 123 E CB 1.383 31.144 29.700 0.102 0.000 1.076 123 E HN 0.752 nan 8.360 nan 0.000 0.396 124 W N 2.408 123.704 121.300 -0.007 0.000 2.926 124 W HA 0.214 4.872 4.660 -0.002 0.000 0.361 124 W C 0.484 176.961 176.519 -0.069 0.000 1.195 124 W CA -0.734 56.596 57.345 -0.025 0.000 1.177 124 W CB 0.248 29.706 29.460 -0.003 0.000 1.453 124 W HN 0.290 nan 8.180 nan 0.000 0.571 125 E N 0.309 120.389 120.200 -0.200 0.000 2.153 125 E HA -0.177 4.171 4.350 -0.002 0.000 0.194 125 E C 1.147 177.074 176.600 -1.123 0.000 0.988 125 E CA 2.026 58.060 56.400 -0.610 0.000 0.811 125 E CB -0.234 29.099 29.700 -0.612 0.000 0.746 125 E HN 0.395 nan 8.360 nan 0.000 0.466 126 H N -0.168 118.098 119.070 -1.339 0.000 2.469 126 H HA 0.209 4.764 4.556 -0.002 0.000 0.286 126 H C 0.015 174.708 175.328 -1.060 0.000 1.106 126 H CA -0.325 54.963 56.048 -1.267 0.000 1.055 126 H CB -0.087 28.871 29.762 -1.340 0.000 1.618 126 H HN 0.055 nan 8.280 nan 0.000 0.559 127 K N 1.924 121.813 120.400 -0.851 0.000 2.518 127 K HA -0.033 4.285 4.320 -0.002 0.000 0.276 127 K C 0.534 177.124 176.600 -0.015 0.000 0.974 127 K CA 0.069 56.291 56.287 -0.109 0.000 0.986 127 K CB 0.659 33.158 32.500 -0.002 0.000 0.901 127 K HN 0.110 nan 8.250 nan 0.000 0.497 128 S N 2.654 118.385 115.700 0.052 0.000 2.702 128 S HA -0.052 4.417 4.470 -0.002 0.000 0.314 128 S C 0.514 175.094 174.600 -0.033 0.000 1.244 128 S CA 0.410 58.590 58.200 -0.034 0.000 1.058 128 S CB 0.276 63.434 63.200 -0.070 0.000 0.783 128 S HN 0.629 nan 8.310 nan 0.000 0.503 129 K N 3.660 124.035 120.400 -0.041 0.000 2.444 129 K HA 0.195 4.514 4.320 -0.002 0.000 0.193 129 K C -0.245 176.335 176.600 -0.033 0.000 1.024 129 K CA 0.168 56.431 56.287 -0.039 0.000 1.077 129 K CB 0.157 32.632 32.500 -0.042 0.000 0.833 129 K HN 0.537 nan 8.250 nan 0.000 0.517 130 I N 1.716 122.265 120.570 -0.036 0.000 2.359 130 I HA 0.221 4.390 4.170 -0.002 0.000 0.284 130 I C 0.197 176.293 176.117 -0.035 0.000 1.018 130 I CA -1.056 60.223 61.300 -0.036 0.000 1.173 130 I CB 0.606 38.580 38.000 -0.043 0.000 1.326 130 I HN -0.081 nan 8.210 nan 0.000 0.462 131 A N 4.239 127.044 122.820 -0.025 0.000 2.511 131 A HA 0.496 4.815 4.320 -0.002 0.000 0.242 131 A C 1.319 178.888 177.584 -0.024 0.000 1.069 131 A CA 0.709 52.735 52.037 -0.020 0.000 0.763 131 A CB -0.027 18.965 19.000 -0.013 0.000 1.001 131 A HN 1.371 nan 8.150 nan 0.000 0.498 132 G N 1.239 110.026 108.800 -0.022 0.000 2.159 132 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.256 132 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.256 132 G C 0.089 174.963 174.900 -0.044 0.000 0.977 132 G CA 0.872 45.957 45.100 -0.026 0.000 0.652 132 G HN 0.887 nan 8.290 nan 0.000 0.531 133 K N -0.680 119.684 120.400 -0.061 0.000 2.464 133 K HA 0.797 5.116 4.320 -0.002 0.000 0.253 133 K C -0.459 176.064 176.600 -0.128 0.000 0.933 133 K CA -0.744 55.482 56.287 -0.101 0.000 0.801 133 K CB 2.332 34.766 32.500 -0.109 0.000 1.271 133 K HN 0.202 nan 8.250 nan 0.000 0.430 134 M N 1.700 121.189 119.600 -0.185 0.000 2.414 134 M HA 0.238 4.716 4.480 -0.002 0.000 0.287 134 M C -1.502 174.612 176.300 -0.310 0.000 1.181 134 M CA -0.643 54.534 55.300 -0.205 0.000 0.933 134 M CB 1.857 34.404 32.600 -0.087 0.000 1.732 134 M HN 0.689 nan 8.290 nan 0.000 0.486 135 H N 3.341 122.270 119.070 -0.234 0.000 3.045 135 H HA 0.349 4.904 4.556 -0.002 0.000 0.254 135 H C 0.488 175.732 175.328 -0.139 0.000 1.747 135 H CA 0.496 56.433 56.048 -0.184 0.000 1.444 135 H CB 0.303 30.015 29.762 -0.084 0.000 1.778 135 H HN 0.700 nan 8.280 nan 0.000 0.544 136 A N 1.364 124.039 122.820 -0.241 0.000 2.278 136 A HA 0.040 4.358 4.320 -0.002 0.000 0.212 136 A C 1.735 178.689 177.584 -1.049 0.000 1.213 136 A CA 0.029 51.816 52.037 -0.417 0.000 0.840 136 A CB 0.022 18.865 19.000 -0.262 0.000 0.866 136 A HN 0.601 nan 8.150 nan 0.000 0.489 137 C N -1.616 117.147 119.300 -0.894 0.000 3.386 137 C HA 0.497 4.956 4.460 -0.002 0.000 0.279 137 C C 1.706 176.383 174.990 -0.522 0.000 1.508 137 C CA 0.403 58.937 59.018 -0.807 0.000 1.801 137 C CB -1.004 26.346 27.740 -0.651 0.000 2.798 137 C HN 1.171 nan 8.230 nan 0.000 0.605 138 G N 0.402 108.965 108.800 -0.396 0.000 2.179 138 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 138 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 138 G C 0.544 175.126 174.900 -0.530 0.000 0.977 138 G CA 0.830 45.814 45.100 -0.194 0.000 0.641 138 G HN 0.722 nan 8.290 nan 0.000 0.533 139 H N 0.683 119.505 119.070 -0.414 0.000 2.423 139 H HA -0.077 4.478 4.556 -0.002 0.000 0.297 139 H C 2.565 177.705 175.328 -0.314 0.000 1.075 139 H CA 0.972 56.842 56.048 -0.298 0.000 1.342 139 H CB 0.145 29.967 29.762 0.100 0.000 1.395 139 H HN 0.631 nan 8.280 nan 0.000 0.530 140 D N 0.526 120.634 120.400 -0.486 0.000 2.133 140 D HA -0.155 4.483 4.640 -0.002 0.000 0.195 140 D C 2.290 178.495 176.300 -0.157 0.000 0.997 140 D CA 1.350 55.081 54.000 -0.447 0.000 0.840 140 D CB -1.042 39.451 40.800 -0.511 0.000 0.947 140 D HN 0.373 nan 8.370 nan 0.000 0.452 141 G N -0.143 108.582 108.800 -0.125 0.000 2.402 141 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 141 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 141 G C 1.467 176.409 174.900 0.070 0.000 1.162 141 G CA 1.022 46.102 45.100 -0.033 0.000 0.777 141 G HN 0.487 nan 8.290 nan 0.000 0.539 142 H N -0.384 118.720 119.070 0.055 0.000 2.321 142 H HA -0.055 4.500 4.556 -0.002 0.000 0.300 142 H C 2.766 178.149 175.328 0.092 0.000 1.087 142 H CA 0.789 56.879 56.048 0.071 0.000 1.319 142 H CB -0.022 29.765 29.762 0.042 0.000 1.379 142 H HN 0.196 nan 8.280 nan 0.000 0.501 143 V N 0.728 120.763 119.914 0.202 0.000 2.332 143 V HA -0.281 3.837 4.120 -0.002 0.000 0.248 143 V C 2.329 178.537 176.094 0.190 0.000 1.055 143 V CA 2.317 64.763 62.300 0.243 0.000 1.038 143 V CB -0.619 31.306 31.823 0.170 0.000 0.651 143 V HN 0.562 nan 8.190 nan 0.000 0.450 144 T N -0.166 114.430 114.554 0.069 0.000 2.746 144 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 144 T C 1.834 176.575 174.700 0.068 0.000 1.039 144 T CA 1.768 63.863 62.100 -0.009 0.000 1.142 144 T CB -0.283 68.543 68.868 -0.071 0.000 0.866 144 T HN 0.353 nan 8.240 nan 0.000 0.444 145 M N 0.215 119.903 119.600 0.147 0.000 2.296 145 M HA 0.056 4.535 4.480 -0.002 0.000 0.265 145 M C 2.177 178.637 176.300 0.266 0.000 1.064 145 M CA 0.901 56.330 55.300 0.217 0.000 1.109 145 M CB -0.354 32.391 32.600 0.242 0.000 1.396 145 M HN 0.149 nan 8.290 nan 0.000 0.430 146 L N 0.639 121.967 121.223 0.175 0.000 2.109 146 L HA -0.046 4.293 4.340 -0.002 0.000 0.207 146 L C 1.978 178.938 176.870 0.150 0.000 1.086 146 L CA 1.663 56.486 54.840 -0.027 0.000 0.760 146 L CB -0.509 41.394 42.059 -0.262 0.000 0.910 146 L HN 0.223 nan 8.230 nan 0.000 0.437 147 L N -0.840 120.543 121.223 0.266 0.000 2.083 147 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 147 L C 2.466 179.563 176.870 0.379 0.000 1.083 147 L CA 1.129 56.147 54.840 0.297 0.000 0.752 147 L CB -1.248 40.876 42.059 0.108 0.000 0.899 147 L HN 0.434 nan 8.230 nan 0.000 0.433 148 G N -0.370 108.615 108.800 0.308 0.000 2.421 148 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.216 148 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.216 148 G C 1.786 176.823 174.900 0.227 0.000 1.171 148 G CA 0.784 46.089 45.100 0.342 0.000 0.775 148 G HN 0.454 nan 8.290 nan 0.000 0.543 149 A N 1.213 124.154 122.820 0.203 0.000 1.908 149 A HA 0.196 4.515 4.320 -0.002 0.000 0.218 149 A C 2.824 180.505 177.584 0.162 0.000 1.181 149 A CA 2.411 54.550 52.037 0.169 0.000 0.627 149 A CB -0.830 18.255 19.000 0.142 0.000 0.818 149 A HN 0.831 nan 8.150 nan 0.000 0.445 150 A N -0.250 122.675 122.820 0.175 0.000 1.877 150 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 150 A C 2.137 179.837 177.584 0.194 0.000 1.186 150 A CA 2.087 54.238 52.037 0.189 0.000 0.620 150 A CB -0.501 18.632 19.000 0.222 0.000 0.822 150 A HN 0.576 nan 8.150 nan 0.000 0.443 151 K N -0.277 120.229 120.400 0.176 0.000 2.032 151 K HA -0.142 4.177 4.320 -0.002 0.000 0.209 151 K C 1.856 178.565 176.600 0.182 0.000 1.048 151 K CA 1.851 58.182 56.287 0.074 0.000 0.927 151 K CB -0.356 32.053 32.500 -0.152 0.000 0.712 151 K HN 0.508 nan 8.250 nan 0.000 0.441 152 I N 1.086 121.771 120.570 0.192 0.000 2.179 152 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 152 I C 2.263 178.581 176.117 0.336 0.000 1.088 152 I CA 1.185 62.687 61.300 0.337 0.000 1.357 152 I CB -0.233 37.919 38.000 0.253 0.000 1.051 152 I HN 0.202 nan 8.210 nan 0.000 0.409 153 L N -0.290 121.085 121.223 0.254 0.000 2.046 153 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 153 L C 2.773 179.746 176.870 0.172 0.000 1.077 153 L CA 1.295 56.268 54.840 0.221 0.000 0.747 153 L CB -0.950 41.213 42.059 0.172 0.000 0.896 153 L HN 0.404 nan 8.230 nan 0.000 0.432 154 H N 0.624 119.741 119.070 0.078 0.000 2.352 154 H HA -0.164 4.392 4.556 -0.002 0.000 0.299 154 H C 1.914 177.204 175.328 -0.063 0.000 1.097 154 H CA 1.538 57.591 56.048 0.009 0.000 1.311 154 H CB 0.337 30.110 29.762 0.019 0.000 1.377 154 H HN 0.323 nan 8.280 nan 0.000 0.504 155 E N 0.273 120.465 120.200 -0.013 0.000 2.160 155 E HA -0.148 4.201 4.350 -0.002 0.000 0.195 155 E C 1.034 177.364 176.600 -0.450 0.000 0.991 155 E CA 0.862 57.110 56.400 -0.253 0.000 0.810 155 E CB -0.252 29.277 29.700 -0.285 0.000 0.742 155 E HN 0.720 nan 8.360 nan 0.000 0.466 156 H N 0.233 119.293 119.070 -0.016 0.000 2.488 156 H HA 0.172 4.727 4.556 -0.002 0.000 0.294 156 H C 1.735 177.026 175.328 -0.062 0.000 1.088 156 H CA 0.013 56.078 56.048 0.029 0.000 1.086 156 H CB 0.224 30.050 29.762 0.107 0.000 1.569 156 H HN 0.224 nan 8.280 nan 0.000 0.548 157 R N 0.180 120.562 120.500 -0.197 0.000 2.120 157 R HA -0.103 4.236 4.340 -0.002 0.000 0.234 157 R C 0.734 176.882 176.300 -0.253 0.000 1.123 157 R CA 1.120 57.073 56.100 -0.245 0.000 0.975 157 R CB -0.416 29.632 30.300 -0.420 0.000 0.866 157 R HN 0.281 nan 8.270 nan 0.000 0.446 158 H N 0.209 119.159 119.070 -0.200 0.000 2.547 158 H HA 0.012 4.567 4.556 -0.002 0.000 0.272 158 H C 0.705 175.855 175.328 -0.296 0.000 0.989 158 H CA 0.990 56.877 56.048 -0.268 0.000 1.214 158 H CB -0.052 29.489 29.762 -0.367 0.000 1.389 158 H HN 0.599 nan 8.280 nan 0.000 0.577 159 H N -0.439 118.695 119.070 0.107 0.000 2.551 159 H HA 0.212 4.766 4.556 -0.003 0.000 0.271 159 H C 0.397 175.752 175.328 0.045 0.000 0.984 159 H CA -0.279 55.812 56.048 0.072 0.000 1.164 159 H CB 0.573 30.376 29.762 0.069 0.000 1.437 159 H HN 0.026 nan 8.280 nan 0.000 0.550 160 L N 1.878 123.173 121.223 0.121 0.000 2.361 160 L HA 0.099 4.437 4.340 -0.002 0.000 0.278 160 L C 0.163 177.069 176.870 0.060 0.000 1.113 160 L CA 0.063 54.956 54.840 0.088 0.000 0.849 160 L CB 0.954 43.060 42.059 0.078 0.000 1.155 160 L HN 0.239 nan 8.230 nan 0.000 0.452 161 Q N 3.587 123.417 119.800 0.050 0.000 3.247 161 Q HA 0.402 4.741 4.340 -0.002 0.000 0.326 161 Q C 0.500 176.501 176.000 0.002 0.000 1.402 161 Q CA -0.096 55.720 55.803 0.022 0.000 0.994 161 Q CB 0.550 29.296 28.738 0.014 0.000 1.647 161 Q HN 0.911 nan 8.270 nan 0.000 0.523 162 G N -0.350 108.442 108.800 -0.013 0.000 2.278 162 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.265 162 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.265 162 G C -1.064 173.819 174.900 -0.028 0.000 1.329 162 G CA -0.980 44.076 45.100 -0.073 0.000 1.017 162 G HN 0.122 nan 8.290 nan 0.000 0.472 163 T N 0.208 114.738 114.554 -0.040 0.000 2.848 163 T HA 0.602 4.951 4.350 -0.002 0.000 0.285 163 T C -0.225 174.632 174.700 0.261 0.000 0.995 163 T CA -0.380 61.805 62.100 0.142 0.000 0.970 163 T CB 1.889 70.911 68.868 0.256 0.000 0.976 163 T HN 0.868 nan 8.240 nan 0.000 0.441 164 V N 3.651 123.707 119.914 0.238 0.000 2.432 164 V HA 0.377 4.495 4.120 -0.002 0.000 0.275 164 V C 0.053 176.277 176.094 0.216 0.000 1.043 164 V CA -0.657 61.763 62.300 0.200 0.000 0.925 164 V CB 1.372 33.279 31.823 0.139 0.000 0.985 164 V HN 0.695 nan 8.190 nan 0.000 0.466 165 V N 6.837 126.851 119.914 0.166 0.000 2.370 165 V HA 0.419 4.538 4.120 -0.002 0.000 0.279 165 V C -0.113 175.937 176.094 -0.074 0.000 1.029 165 V CA -0.453 61.874 62.300 0.046 0.000 0.870 165 V CB 1.455 33.323 31.823 0.074 0.000 0.984 165 V HN 0.644 nan 8.190 nan 0.000 0.451 166 L N 6.551 127.686 121.223 -0.145 0.000 2.277 166 L HA 0.561 4.900 4.340 -0.002 0.000 0.284 166 L C -0.411 176.315 176.870 -0.240 0.000 1.028 166 L CA -0.146 54.578 54.840 -0.193 0.000 0.835 166 L CB 1.049 43.079 42.059 -0.050 0.000 1.215 166 L HN 0.476 nan 8.230 nan 0.000 0.425 167 I N 3.574 123.953 120.570 -0.318 0.000 2.307 167 I HA 0.251 4.420 4.170 -0.002 0.000 0.289 167 I C -0.672 175.267 176.117 -0.298 0.000 1.021 167 I CA -0.193 60.984 61.300 -0.205 0.000 1.224 167 I CB 0.761 38.643 38.000 -0.196 0.000 1.376 167 I HN 0.384 nan 8.210 nan 0.000 0.470 168 F N 5.380 125.337 119.950 0.011 0.000 2.334 168 F HA 0.316 4.842 4.527 -0.002 0.000 0.367 168 F C 0.570 176.415 175.800 0.076 0.000 1.115 168 F CA -0.395 57.626 58.000 0.035 0.000 1.116 168 F CB 0.760 39.758 39.000 -0.002 0.000 1.230 168 F HN 0.446 nan 8.300 nan 0.000 0.484 169 Q N 6.401 126.326 119.800 0.208 0.000 2.290 169 Q HA 0.377 4.715 4.340 -0.002 0.000 0.259 169 Q C -2.607 173.472 176.000 0.133 0.000 0.941 169 Q CA -2.170 53.748 55.803 0.192 0.000 0.912 169 Q CB 2.015 30.890 28.738 0.229 0.000 1.244 169 Q HN 0.218 nan 8.270 nan 0.000 0.441 170 P HA 0.111 nan 4.420 nan 0.000 0.276 170 P C -0.826 176.375 177.300 -0.165 0.000 1.252 170 P CA 0.315 63.400 63.100 -0.027 0.000 0.802 170 P CB 0.741 32.420 31.700 -0.035 0.000 1.035 171 A N 0.273 122.938 122.820 -0.258 0.000 2.739 171 A HA -0.198 4.121 4.320 -0.002 0.000 0.296 171 A C 1.541 179.025 177.584 -0.168 0.000 1.488 171 A CA 0.984 52.783 52.037 -0.397 0.000 0.746 171 A CB -2.366 15.930 19.000 -1.173 0.000 1.047 171 A HN 0.654 nan 8.150 nan 0.000 0.477 172 E N 0.095 120.280 120.200 -0.024 0.000 2.106 172 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 172 E C 1.610 178.252 176.600 0.069 0.000 0.984 172 E CA 1.524 57.950 56.400 0.043 0.000 0.806 172 E CB -0.016 29.739 29.700 0.090 0.000 0.750 172 E HN 0.784 nan 8.360 nan 0.000 0.458 173 E N -0.391 119.858 120.200 0.082 0.000 2.152 173 E HA -0.073 4.275 4.350 -0.002 0.000 0.192 173 E C 1.808 178.435 176.600 0.044 0.000 0.983 173 E CA 1.007 57.456 56.400 0.083 0.000 0.818 173 E CB -0.313 29.422 29.700 0.059 0.000 0.758 173 E HN 0.334 nan 8.360 nan 0.000 0.467 174 G N 0.348 109.159 108.800 0.018 0.000 2.985 174 G HA2 0.085 4.044 3.960 -0.002 0.000 0.209 174 G HA3 0.085 4.044 3.960 -0.002 0.000 0.209 174 G C 0.838 175.761 174.900 0.038 0.000 1.165 174 G CA -0.190 44.927 45.100 0.028 0.000 0.776 174 G HN 0.243 nan 8.290 nan 0.000 0.541 175 L N 0.197 121.442 121.223 0.036 0.000 4.232 175 L HA -0.261 4.077 4.340 -0.002 0.000 0.415 175 L C 1.928 178.848 176.870 0.084 0.000 1.168 175 L CA 0.590 55.469 54.840 0.065 0.000 0.966 175 L CB -2.217 39.883 42.059 0.068 0.000 2.052 175 L HN 0.473 nan 8.230 nan 0.000 0.887 176 S N -2.397 113.328 115.700 0.042 0.000 2.526 176 S HA 0.216 4.684 4.470 -0.002 0.000 0.220 176 S C 1.674 176.292 174.600 0.031 0.000 1.017 176 S CA 0.390 58.609 58.200 0.033 0.000 0.930 176 S CB 0.960 64.241 63.200 0.135 0.000 0.856 176 S HN 0.392 nan 8.310 nan 0.000 0.497 177 G N 1.887 110.681 108.800 -0.011 0.000 2.404 177 G HA2 0.133 4.092 3.960 -0.002 0.000 0.215 177 G HA3 0.133 4.092 3.960 -0.002 0.000 0.215 177 G C 1.656 176.540 174.900 -0.026 0.000 1.174 177 G CA 0.694 45.790 45.100 -0.006 0.000 0.780 177 G HN 0.722 nan 8.290 nan 0.000 0.537 178 A N 0.727 123.445 122.820 -0.169 0.000 1.877 178 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 178 A C 2.214 179.555 177.584 -0.404 0.000 1.186 178 A CA 2.177 53.904 52.037 -0.516 0.000 0.620 178 A CB -0.467 17.933 19.000 -1.000 0.000 0.822 178 A HN 0.387 nan 8.150 nan 0.000 0.443 179 K N -0.501 119.661 120.400 -0.397 0.000 2.063 179 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 179 K C 2.146 178.633 176.600 -0.189 0.000 1.048 179 K CA 1.894 57.904 56.287 -0.461 0.000 0.928 179 K CB -0.113 31.897 32.500 -0.816 0.000 0.713 179 K HN 0.265 nan 8.250 nan 0.000 0.442 180 K N 0.788 121.137 120.400 -0.085 0.000 2.057 180 K HA -0.045 4.274 4.320 -0.002 0.000 0.207 180 K C 1.914 178.546 176.600 0.054 0.000 1.049 180 K CA 1.586 57.877 56.287 0.006 0.000 0.931 180 K CB -0.085 32.472 32.500 0.095 0.000 0.714 180 K HN 0.170 nan 8.250 nan 0.000 0.440 181 M N -0.329 119.338 119.600 0.111 0.000 2.117 181 M HA -0.128 4.351 4.480 -0.002 0.000 0.262 181 M C 2.359 178.761 176.300 0.171 0.000 1.065 181 M CA 1.590 56.995 55.300 0.175 0.000 1.114 181 M CB -0.289 32.494 32.600 0.305 0.000 1.361 181 M HN 0.132 nan 8.290 nan 0.000 0.408 182 R N 0.708 121.329 120.500 0.203 0.000 2.083 182 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 182 R C 2.088 178.424 176.300 0.060 0.000 1.137 182 R CA 1.927 58.122 56.100 0.157 0.000 0.951 182 R CB -0.282 30.094 30.300 0.126 0.000 0.851 182 R HN 0.411 nan 8.270 nan 0.000 0.434 183 E N 0.517 120.727 120.200 0.017 0.000 2.130 183 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 183 E C 0.810 177.417 176.600 0.011 0.000 0.998 183 E CA 1.522 57.921 56.400 -0.003 0.000 0.806 183 E CB 0.071 29.755 29.700 -0.027 0.000 0.738 183 E HN 0.489 nan 8.360 nan 0.000 0.459 184 E N -1.238 118.978 120.200 0.026 0.000 2.445 184 E HA 0.095 4.444 4.350 -0.002 0.000 0.189 184 E C 0.610 177.227 176.600 0.029 0.000 1.069 184 E CA 0.297 56.712 56.400 0.024 0.000 0.871 184 E CB 0.559 30.277 29.700 0.030 0.000 0.991 184 E HN 0.465 nan 8.360 nan 0.000 0.481 185 G N 0.986 109.806 108.800 0.032 0.000 2.131 185 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.223 185 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.223 185 G C 0.985 175.893 174.900 0.015 0.000 0.990 185 G CA 0.180 45.292 45.100 0.021 0.000 0.671 185 G HN 0.396 nan 8.290 nan 0.000 0.521 186 A N -0.458 122.381 122.820 0.030 0.000 2.024 186 A HA 0.257 4.576 4.320 -0.002 0.000 0.220 186 A C 2.175 179.716 177.584 -0.073 0.000 1.164 186 A CA 1.727 53.759 52.037 -0.008 0.000 0.643 186 A CB -0.192 18.814 19.000 0.011 0.000 0.806 186 A HN 0.927 nan 8.150 nan 0.000 0.451 187 L N -1.016 120.178 121.223 -0.049 0.000 2.607 187 L HA 0.117 4.456 4.340 -0.002 0.000 0.228 187 L C 0.933 177.780 176.870 -0.038 0.000 1.123 187 L CA -0.196 54.603 54.840 -0.069 0.000 0.890 187 L CB -0.217 41.821 42.059 -0.034 0.000 1.103 187 L HN 0.275 nan 8.230 nan 0.000 0.468 188 K N 1.747 122.126 120.400 -0.036 0.000 2.472 188 K HA -0.086 4.232 4.320 -0.002 0.000 0.280 188 K C 0.318 176.892 176.600 -0.043 0.000 1.028 188 K CA 0.255 56.525 56.287 -0.027 0.000 1.045 188 K CB 0.230 32.712 32.500 -0.030 0.000 0.902 188 K HN 0.145 nan 8.250 nan 0.000 0.478 189 N N 0.839 119.552 118.700 0.022 0.000 2.863 189 N HA -0.176 4.562 4.740 -0.002 0.000 0.245 189 N C -0.878 174.741 175.510 0.181 0.000 1.001 189 N CA 1.023 54.136 53.050 0.104 0.000 0.901 189 N CB -1.298 37.266 38.487 0.128 0.000 1.124 189 N HN 0.279 nan 8.380 nan 0.000 0.582 190 V N 1.234 121.200 119.914 0.087 0.000 2.461 190 V HA 0.091 4.209 4.120 -0.002 0.000 0.275 190 V C 1.528 177.683 176.094 0.102 0.000 1.047 190 V CA 0.057 62.426 62.300 0.114 0.000 0.955 190 V CB 1.579 33.406 31.823 0.007 0.000 0.988 190 V HN 0.129 nan 8.190 nan 0.000 0.471 191 E N 2.844 123.128 120.200 0.140 0.000 2.400 191 E HA 0.424 4.773 4.350 -0.002 0.000 0.195 191 E C 0.452 177.082 176.600 0.051 0.000 1.012 191 E CA 0.604 57.083 56.400 0.131 0.000 0.875 191 E CB 0.745 30.584 29.700 0.232 0.000 0.859 191 E HN 0.839 nan 8.360 nan 0.000 0.498 192 A N 0.874 123.656 122.820 -0.063 0.000 2.594 192 A HA 0.616 4.934 4.320 -0.002 0.000 0.296 192 A C -1.751 175.725 177.584 -0.180 0.000 1.061 192 A CA -0.631 51.288 52.037 -0.197 0.000 0.689 192 A CB 1.177 19.915 19.000 -0.437 0.000 1.280 192 A HN 0.128 nan 8.150 nan 0.000 0.406 193 I N 0.768 121.203 120.570 -0.225 0.000 2.656 193 I HA 0.782 4.951 4.170 -0.002 0.000 0.292 193 I C -2.015 174.072 176.117 -0.050 0.000 1.144 193 I CA -0.876 60.382 61.300 -0.070 0.000 1.038 193 I CB 1.501 39.424 38.000 -0.128 0.000 1.244 193 I HN 0.565 nan 8.210 nan 0.000 0.420 194 F N 4.957 125.069 119.950 0.271 0.000 2.520 194 F HA 0.805 5.330 4.527 -0.003 0.000 0.322 194 F C 0.538 176.510 175.800 0.287 0.000 1.103 194 F CA -0.651 57.537 58.000 0.313 0.000 0.926 194 F CB 2.227 41.369 39.000 0.236 0.000 1.154 194 F HN 0.406 nan 8.300 nan 0.000 0.453 195 G N 2.666 111.582 108.800 0.192 0.000 2.571 195 G HA2 0.766 4.724 3.960 -0.002 0.000 0.304 195 G HA3 0.766 4.724 3.960 -0.002 0.000 0.304 195 G C -1.625 173.078 174.900 -0.329 0.000 1.314 195 G CA -0.669 44.402 45.100 -0.048 0.000 0.975 195 G HN 0.553 nan 8.290 nan 0.000 0.485 196 I N 0.934 121.324 120.570 -0.300 0.000 2.569 196 I HA 0.385 4.553 4.170 -0.002 0.000 0.296 196 I C -0.781 174.964 176.117 -0.620 0.000 1.028 196 I CA -0.931 60.096 61.300 -0.455 0.000 1.082 196 I CB 2.533 40.340 38.000 -0.322 0.000 1.264 196 I HN 0.433 nan 8.210 nan 0.000 0.429 197 H N 6.704 125.368 119.070 -0.677 0.000 2.658 197 H HA 0.439 4.994 4.556 -0.002 0.000 0.337 197 H C -1.073 174.241 175.328 -0.024 0.000 1.009 197 H CA -0.703 55.097 56.048 -0.412 0.000 1.231 197 H CB 1.672 31.297 29.762 -0.230 0.000 1.508 197 H HN 0.456 nan 8.280 nan 0.000 0.517 198 L N 3.391 124.616 121.223 0.003 0.000 2.490 198 L HA 0.042 4.381 4.340 -0.002 0.000 0.274 198 L C 0.654 177.606 176.870 0.136 0.000 1.201 198 L CA 0.466 55.348 54.840 0.070 0.000 0.869 198 L CB 0.785 42.919 42.059 0.125 0.000 1.123 198 L HN 0.418 nan 8.230 nan 0.000 0.484 199 S N 1.484 117.268 115.700 0.140 0.000 2.547 199 S HA 0.605 5.074 4.470 -0.002 0.000 0.281 199 S C 0.314 174.985 174.600 0.119 0.000 1.118 199 S CA -0.289 58.029 58.200 0.196 0.000 0.947 199 S CB 1.850 65.152 63.200 0.171 0.000 1.053 199 S HN 0.646 nan 8.310 nan 0.000 0.482 200 A N 4.218 127.139 122.820 0.169 0.000 2.278 200 A HA 0.274 4.593 4.320 -0.002 0.000 0.212 200 A C 1.509 179.155 177.584 0.103 0.000 1.213 200 A CA 0.071 52.179 52.037 0.119 0.000 0.840 200 A CB -0.186 18.918 19.000 0.174 0.000 0.866 200 A HN 0.821 nan 8.150 nan 0.000 0.489 201 R N -0.699 119.861 120.500 0.101 0.000 2.362 201 R HA 0.296 4.635 4.340 -0.002 0.000 0.227 201 R C -0.468 175.863 176.300 0.051 0.000 0.905 201 R CA 0.155 56.303 56.100 0.080 0.000 1.067 201 R CB 0.513 30.869 30.300 0.093 0.000 1.078 201 R HN 0.287 nan 8.270 nan 0.000 0.516 202 I N 1.412 122.001 120.570 0.033 0.000 2.569 202 I HA 0.376 4.545 4.170 -0.002 0.000 0.296 202 I C -2.484 173.619 176.117 -0.023 0.000 1.028 202 I CA -3.484 57.816 61.300 -0.001 0.000 1.082 202 I CB 1.744 39.738 38.000 -0.010 0.000 1.264 202 I HN -0.313 nan 8.210 nan 0.000 0.429 203 P HA 0.060 nan 4.420 nan 0.000 0.269 203 P C -0.303 176.964 177.300 -0.055 0.000 1.209 203 P CA -0.180 62.909 63.100 -0.019 0.000 0.776 203 P CB 0.336 32.028 31.700 -0.013 0.000 0.876 204 F N 2.424 122.268 119.950 -0.175 0.000 2.604 204 F HA 0.187 4.713 4.527 -0.002 0.000 0.393 204 F C 1.553 177.175 175.800 -0.296 0.000 1.043 204 F CA 1.993 59.841 58.000 -0.252 0.000 1.227 204 F CB -0.435 38.411 39.000 -0.256 0.000 1.016 204 F HN 0.682 nan 8.300 nan 0.000 0.556 205 G N 3.896 111.932 108.800 -1.273 0.000 2.179 205 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.260 205 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.260 205 G C 0.267 174.854 174.900 -0.522 0.000 0.977 205 G CA 0.270 44.633 45.100 -1.228 0.000 0.641 205 G HN 0.683 nan 8.290 nan 0.000 0.533 206 K N 0.413 120.617 120.400 -0.326 0.000 2.098 206 K HA 0.733 5.052 4.320 -0.002 0.000 0.258 206 K C 0.115 176.638 176.600 -0.129 0.000 0.973 206 K CA 0.068 56.252 56.287 -0.173 0.000 0.898 206 K CB 1.872 34.295 32.500 -0.129 0.000 1.057 206 K HN 0.489 nan 8.250 nan 0.000 0.447 207 A N 1.096 123.889 122.820 -0.044 0.000 2.350 207 A HA 0.743 5.062 4.320 -0.002 0.000 0.324 207 A C -1.141 176.467 177.584 0.039 0.000 1.118 207 A CA -0.652 51.437 52.037 0.087 0.000 0.783 207 A CB 1.427 20.570 19.000 0.239 0.000 1.236 207 A HN 0.707 nan 8.150 nan 0.000 0.457 208 A N 1.127 123.982 122.820 0.060 0.000 2.371 208 A HA 0.904 5.223 4.320 -0.002 0.000 0.311 208 A C -0.163 177.448 177.584 0.044 0.000 1.068 208 A CA -0.114 51.854 52.037 -0.115 0.000 0.744 208 A CB 1.580 20.530 19.000 -0.083 0.000 1.239 208 A HN 1.713 nan 8.150 nan 0.000 0.435 209 S N 0.284 116.012 115.700 0.046 0.000 2.672 209 S HA 0.865 5.334 4.470 -0.002 0.000 0.271 209 S C -1.347 173.257 174.600 0.007 0.000 1.171 209 S CA -0.513 57.679 58.200 -0.013 0.000 0.817 209 S CB 1.314 64.705 63.200 0.318 0.000 1.150 209 S HN 1.414 nan 8.310 nan 0.000 0.478 210 R N 0.457 120.766 120.500 -0.319 0.000 2.692 210 R HA 0.783 5.122 4.340 -0.002 0.000 0.269 210 R C -1.122 174.761 176.300 -0.695 0.000 1.030 210 R CA -0.949 54.894 56.100 -0.428 0.000 0.882 210 R CB 0.905 30.931 30.300 -0.457 0.000 1.250 210 R HN 0.706 nan 8.270 nan 0.000 0.465 211 A N 1.266 123.433 122.820 -1.089 0.000 2.388 211 A HA 0.682 5.001 4.320 -0.002 0.000 0.257 211 A C 0.972 178.373 177.584 -0.306 0.000 1.095 211 A CA 0.680 52.323 52.037 -0.656 0.000 0.791 211 A CB -0.068 18.534 19.000 -0.663 0.000 1.029 211 A HN 1.532 nan 8.150 nan 0.000 0.489 212 G N 0.330 109.044 108.800 -0.143 0.000 2.527 212 G HA2 0.008 3.967 3.960 -0.002 0.000 0.227 212 G HA3 0.008 3.967 3.960 -0.002 0.000 0.227 212 G C 0.483 175.380 174.900 -0.006 0.000 1.291 212 G CA 0.097 45.161 45.100 -0.060 0.000 0.904 212 G HN 1.946 nan 8.290 nan 0.000 0.577 213 S N -0.130 115.585 115.700 0.025 0.000 2.533 213 S HA 0.522 4.991 4.470 -0.002 0.000 0.282 213 S C 0.613 175.321 174.600 0.181 0.000 1.304 213 S CA 0.748 59.011 58.200 0.105 0.000 1.063 213 S CB 0.445 63.719 63.200 0.124 0.000 0.881 213 S HN 1.292 nan 8.310 nan 0.000 0.493 214 F N 4.627 124.601 119.950 0.041 0.000 2.347 214 F HA 0.485 5.010 4.527 -0.002 0.000 0.266 214 F C -0.434 175.459 175.800 0.156 0.000 0.884 214 F CA 0.033 58.055 58.000 0.036 0.000 1.123 214 F CB -0.259 38.741 39.000 0.000 0.000 1.098 214 F HN 0.481 nan 8.300 nan 0.000 0.803 215 L N 1.203 122.472 121.223 0.076 0.000 2.329 215 L HA 0.693 5.032 4.340 -0.002 0.000 0.279 215 L C 0.144 176.940 176.870 -0.122 0.000 1.014 215 L CA -1.196 53.587 54.840 -0.094 0.000 0.814 215 L CB 1.390 43.217 42.059 -0.387 0.000 1.257 215 L HN 0.067 nan 8.230 nan 0.000 0.424 216 A N 1.673 124.256 122.820 -0.396 0.000 2.445 216 A HA 0.541 4.860 4.320 -0.002 0.000 0.242 216 A C 0.663 177.939 177.584 -0.513 0.000 1.075 216 A CA 0.283 51.885 52.037 -0.725 0.000 0.777 216 A CB 0.262 18.541 19.000 -1.200 0.000 1.013 216 A HN 0.840 nan 8.150 nan 0.000 0.493 217 G N -0.621 107.823 108.800 -0.593 0.000 2.634 217 G HA2 0.616 4.575 3.960 -0.002 0.000 0.255 217 G HA3 0.616 4.575 3.960 -0.002 0.000 0.255 217 G C -0.069 174.506 174.900 -0.541 0.000 1.205 217 G CA 0.285 44.875 45.100 -0.851 0.000 0.884 217 G HN 1.864 nan 8.290 nan 0.000 0.549 218 A N -0.750 121.831 122.820 -0.399 0.000 2.517 218 A HA 0.853 5.171 4.320 -0.002 0.000 0.297 218 A C -0.125 177.608 177.584 0.248 0.000 1.050 218 A CA 0.093 52.140 52.037 0.016 0.000 0.694 218 A CB 1.675 20.630 19.000 -0.075 0.000 1.277 218 A HN 1.814 nan 8.150 nan 0.000 0.400 219 G N -0.131 108.872 108.800 0.339 0.000 2.619 219 G HA2 0.814 4.773 3.960 -0.002 0.000 0.296 219 G HA3 0.814 4.773 3.960 -0.002 0.000 0.296 219 G C -0.700 174.298 174.900 0.163 0.000 1.334 219 G CA 0.018 45.281 45.100 0.272 0.000 0.934 219 G HN 1.940 nan 8.290 nan 0.000 0.476 220 V N -1.512 118.476 119.914 0.123 0.000 3.046 220 V HA 0.971 5.090 4.120 -0.002 0.000 0.316 220 V C -0.728 175.445 176.094 0.133 0.000 1.104 220 V CA -1.287 61.048 62.300 0.058 0.000 1.006 220 V CB 1.324 33.127 31.823 -0.033 0.000 1.058 220 V HN 1.241 nan 8.190 nan 0.000 0.440 221 F N -0.901 119.038 119.950 -0.018 0.000 2.631 221 F HA 0.920 5.446 4.527 -0.002 0.000 0.308 221 F C -0.826 174.961 175.800 -0.020 0.000 1.097 221 F CA -0.905 57.080 58.000 -0.025 0.000 0.952 221 F CB 1.957 40.933 39.000 -0.039 0.000 1.307 221 F HN 0.773 nan 8.300 nan 0.000 0.450 222 E N 1.525 121.785 120.200 0.101 0.000 2.275 222 E HA 0.773 5.122 4.350 -0.002 0.000 0.270 222 E C -1.806 174.865 176.600 0.117 0.000 0.882 222 E CA -0.990 55.421 56.400 0.018 0.000 0.758 222 E CB 2.156 31.841 29.700 -0.025 0.000 1.195 222 E HN 1.108 nan 8.360 nan 0.000 0.419 223 A N 3.015 125.903 122.820 0.114 0.000 2.386 223 A HA 0.673 4.992 4.320 -0.002 0.000 0.311 223 A C -1.325 176.287 177.584 0.047 0.000 1.068 223 A CA -0.634 51.461 52.037 0.096 0.000 0.743 223 A CB 1.699 20.775 19.000 0.127 0.000 1.258 223 A HN 0.365 nan 8.150 nan 0.000 0.429 224 V N 3.810 123.743 119.914 0.031 0.000 2.384 224 V HA 0.396 4.514 4.120 -0.002 0.000 0.287 224 V C -0.670 175.433 176.094 0.015 0.000 1.020 224 V CA -0.468 61.842 62.300 0.017 0.000 0.850 224 V CB 1.280 33.110 31.823 0.011 0.000 0.987 224 V HN 0.684 nan 8.190 nan 0.000 0.436 225 I N 4.863 125.439 120.570 0.010 0.000 2.378 225 I HA 0.596 4.765 4.170 -0.002 0.000 0.291 225 I C 0.280 176.399 176.117 0.005 0.000 0.992 225 I CA -0.146 61.159 61.300 0.007 0.000 1.154 225 I CB 1.643 39.643 38.000 -0.001 0.000 1.315 225 I HN 0.760 nan 8.210 nan 0.000 0.448 226 T N 1.317 115.875 114.554 0.008 0.000 2.912 226 T HA 0.684 5.032 4.350 -0.002 0.000 0.299 226 T C 0.126 174.834 174.700 0.012 0.000 1.052 226 T CA -0.851 61.254 62.100 0.008 0.000 0.996 226 T CB 1.880 70.752 68.868 0.007 0.000 1.070 226 T HN 0.747 nan 8.240 nan 0.000 0.465 227 G N 1.883 110.690 108.800 0.012 0.000 2.554 227 G HA2 0.411 4.370 3.960 -0.002 0.000 0.238 227 G HA3 0.411 4.370 3.960 -0.002 0.000 0.238 227 G C -0.154 174.754 174.900 0.014 0.000 1.259 227 G CA -0.570 44.539 45.100 0.016 0.000 0.843 227 G HN 0.869 nan 8.290 nan 0.000 0.582 239 I N -0.378 120.200 120.570 0.014 0.000 3.728 239 I HA 0.314 4.483 4.170 -0.002 0.000 0.307 239 I C 1.374 177.501 176.117 0.017 0.000 1.276 239 I CA 0.303 61.610 61.300 0.012 0.000 1.285 239 I CB -0.096 37.912 38.000 0.013 0.000 1.038 239 I HN -0.108 nan 8.210 nan 0.000 0.445 240 D N 2.960 123.377 120.400 0.028 0.000 2.123 240 D HA -0.103 4.536 4.640 -0.002 0.000 0.196 240 D C -0.322 175.991 176.300 0.021 0.000 0.992 240 D CA 1.586 55.615 54.000 0.048 0.000 0.833 240 D CB -1.446 39.390 40.800 0.061 0.000 0.954 240 D HN 0.354 nan 8.370 nan 0.000 0.455 241 P HA -0.075 nan 4.420 nan 0.000 0.216 241 P C 1.809 179.088 177.300 -0.036 0.000 1.153 241 P CA 0.614 63.706 63.100 -0.012 0.000 0.848 241 P CB 0.113 31.810 31.700 -0.004 0.000 0.787 242 V N -0.478 119.420 119.914 -0.027 0.000 2.343 242 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 242 V C 2.460 178.518 176.094 -0.060 0.000 1.051 242 V CA 1.683 63.963 62.300 -0.034 0.000 1.036 242 V CB -1.187 30.625 31.823 -0.019 0.000 0.654 242 V HN -0.034 nan 8.190 nan 0.000 0.451 243 V N 0.329 120.206 119.914 -0.062 0.000 2.307 243 V HA -0.216 3.902 4.120 -0.002 0.000 0.245 243 V C 2.743 178.653 176.094 -0.307 0.000 1.045 243 V CA 1.912 64.153 62.300 -0.098 0.000 1.024 243 V CB -1.174 30.656 31.823 0.013 0.000 0.651 243 V HN 0.542 nan 8.190 nan 0.000 0.449 244 A N 0.140 122.736 122.820 -0.373 0.000 1.908 244 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 244 A C 2.418 179.829 177.584 -0.289 0.000 1.181 244 A CA 2.401 54.114 52.037 -0.541 0.000 0.627 244 A CB -0.832 18.039 19.000 -0.215 0.000 0.818 244 A HN 0.585 nan 8.150 nan 0.000 0.445 245 A N 0.235 122.962 122.820 -0.155 0.000 1.873 245 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 245 A C 2.527 180.064 177.584 -0.078 0.000 1.186 245 A CA 2.390 54.376 52.037 -0.085 0.000 0.616 245 A CB -1.054 17.917 19.000 -0.049 0.000 0.823 245 A HN 1.015 nan 8.150 nan 0.000 0.442 246 S N -0.515 115.133 115.700 -0.087 0.000 2.382 246 S HA -0.158 4.310 4.470 -0.002 0.000 0.228 246 S C 2.129 176.691 174.600 -0.063 0.000 1.027 246 S CA 1.658 59.823 58.200 -0.058 0.000 0.991 246 S CB -0.765 62.408 63.200 -0.045 0.000 0.823 246 S HN 0.577 nan 8.310 nan 0.000 0.469 247 S N 1.591 117.221 115.700 -0.117 0.000 2.368 247 S HA 0.017 4.485 4.470 -0.002 0.000 0.224 247 S C 1.800 176.368 174.600 -0.053 0.000 1.029 247 S CA 1.061 59.206 58.200 -0.091 0.000 0.988 247 S CB -0.652 62.432 63.200 -0.194 0.000 0.838 247 S HN 0.581 nan 8.310 nan 0.000 0.462 248 I N 1.058 121.585 120.570 -0.072 0.000 2.163 248 I HA -0.146 4.023 4.170 -0.002 0.000 0.243 248 I C 2.348 178.459 176.117 -0.009 0.000 1.085 248 I CA 1.103 62.383 61.300 -0.033 0.000 1.347 248 I CB -0.423 37.561 38.000 -0.028 0.000 1.044 248 I HN 0.186 nan 8.210 nan 0.000 0.408 249 V N 0.941 120.853 119.914 -0.004 0.000 2.332 249 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 249 V C 2.311 178.411 176.094 0.010 0.000 1.055 249 V CA 1.715 64.024 62.300 0.015 0.000 1.038 249 V CB -0.450 31.378 31.823 0.009 0.000 0.651 249 V HN 0.376 nan 8.190 nan 0.000 0.450 250 L N -0.690 120.533 121.223 -0.001 0.000 2.095 250 L HA -0.081 4.257 4.340 -0.002 0.000 0.204 250 L C 2.572 179.442 176.870 0.002 0.000 1.080 250 L CA 1.443 56.284 54.840 0.002 0.000 0.759 250 L CB -0.605 41.455 42.059 0.001 0.000 0.914 250 L HN 0.326 nan 8.230 nan 0.000 0.439 251 S N 0.218 115.917 115.700 -0.002 0.000 2.402 251 S HA -0.090 4.379 4.470 -0.002 0.000 0.229 251 S C 1.985 176.575 174.600 -0.017 0.000 1.021 251 S CA 1.021 59.217 58.200 -0.007 0.000 0.974 251 S CB -0.139 63.057 63.200 -0.006 0.000 0.800 251 S HN 0.284 nan 8.310 nan 0.000 0.484 252 L N 1.131 122.344 121.223 -0.017 0.000 2.072 252 L HA -0.101 4.238 4.340 -0.002 0.000 0.205 252 L C 2.650 179.517 176.870 -0.004 0.000 1.079 252 L CA 1.089 55.913 54.840 -0.026 0.000 0.752 252 L CB -0.532 41.523 42.059 -0.007 0.000 0.906 252 L HN 0.312 nan 8.230 nan 0.000 0.436 253 Q N -0.398 119.410 119.800 0.012 0.000 2.234 253 Q HA -0.264 4.075 4.340 -0.002 0.000 0.206 253 Q C 2.124 178.128 176.000 0.007 0.000 0.980 253 Q CA 1.227 57.039 55.803 0.015 0.000 0.869 253 Q CB -0.077 28.671 28.738 0.016 0.000 0.912 253 Q HN 0.517 nan 8.270 nan 0.000 0.436 254 Q N 0.023 119.823 119.800 0.001 0.000 2.364 254 Q HA -0.067 4.271 4.340 -0.002 0.000 0.207 254 Q C 1.628 177.625 176.000 -0.005 0.000 0.970 254 Q CA 0.581 56.384 55.803 -0.001 0.000 0.888 254 Q CB 0.170 28.906 28.738 -0.003 0.000 0.951 254 Q HN 0.452 nan 8.270 nan 0.000 0.469 255 L N 0.081 121.297 121.223 -0.012 0.000 2.554 255 L HA 0.025 4.364 4.340 -0.002 0.000 0.226 255 L C 0.531 177.399 176.870 -0.003 0.000 1.137 255 L CA -0.175 54.654 54.840 -0.017 0.000 0.863 255 L CB 0.265 42.299 42.059 -0.041 0.000 0.985 255 L HN -0.102 nan 8.230 nan 0.000 0.451 256 V N 0.212 120.130 119.914 0.006 0.000 2.485 256 V HA 0.027 4.146 4.120 -0.002 0.000 0.287 256 V C 0.462 176.567 176.094 0.018 0.000 1.022 256 V CA 0.383 62.692 62.300 0.015 0.000 1.067 256 V CB 0.988 32.822 31.823 0.018 0.000 0.967 256 V HN 0.189 nan 8.190 nan 0.000 0.479 257 S N 6.040 121.755 115.700 0.026 0.000 2.614 257 S HA 0.680 5.149 4.470 -0.002 0.000 0.288 257 S C -0.685 173.940 174.600 0.042 0.000 1.137 257 S CA -0.895 57.322 58.200 0.029 0.000 0.992 257 S CB 0.859 64.076 63.200 0.027 0.000 1.026 257 S HN 0.768 nan 8.310 nan 0.000 0.486 258 R N 2.719 123.241 120.500 0.037 0.000 2.621 258 R HA 0.705 5.043 4.340 -0.002 0.000 0.292 258 R C -0.892 175.427 176.300 0.032 0.000 0.969 258 R CA -0.857 55.269 56.100 0.043 0.000 0.887 258 R CB 1.672 31.996 30.300 0.041 0.000 1.180 258 R HN 0.505 nan 8.270 nan 0.000 0.450 259 E N -0.399 119.819 120.200 0.031 0.000 2.417 259 E HA 0.246 4.595 4.350 -0.002 0.000 0.200 259 E C 0.518 177.128 176.600 0.016 0.000 0.791 259 E CA -0.654 55.759 56.400 0.022 0.000 0.911 259 E CB 0.011 29.723 29.700 0.021 0.000 1.936 259 E HN 0.551 nan 8.360 nan 0.000 0.395 260 T N -2.797 111.763 114.554 0.010 0.000 3.057 260 T HA 0.114 4.463 4.350 -0.002 0.000 0.254 260 T C 0.209 174.907 174.700 -0.004 0.000 1.094 260 T CA 0.244 62.346 62.100 0.005 0.000 1.088 260 T CB -0.020 68.850 68.868 0.004 0.000 0.934 260 T HN 0.194 nan 8.240 nan 0.000 0.497 261 D N 2.549 122.945 120.400 -0.006 0.000 2.329 261 D HA 0.312 4.951 4.640 -0.002 0.000 0.232 261 D C -1.652 174.626 176.300 -0.036 0.000 1.088 261 D CA -2.725 51.260 54.000 -0.025 0.000 0.835 261 D CB 2.066 42.852 40.800 -0.022 0.000 1.078 261 D HN -0.073 nan 8.370 nan 0.000 0.495 262 P HA -0.132 nan 4.420 nan 0.000 0.217 262 P C 1.661 178.832 177.300 -0.215 0.000 1.148 262 P CA 0.814 63.847 63.100 -0.111 0.000 0.828 262 P CB 0.309 31.912 31.700 -0.162 0.000 0.783 263 L N -0.581 120.486 121.223 -0.261 0.000 2.362 263 L HA -0.101 4.238 4.340 -0.002 0.000 0.219 263 L C 1.547 178.459 176.870 0.070 0.000 1.134 263 L CA 1.076 55.772 54.840 -0.240 0.000 0.807 263 L CB -0.760 41.203 42.059 -0.160 0.000 0.927 263 L HN -0.075 nan 8.230 nan 0.000 0.447 264 D N -0.700 119.737 120.400 0.062 0.000 2.355 264 D HA -0.001 4.637 4.640 -0.002 0.000 0.218 264 D C 0.784 177.170 176.300 0.143 0.000 1.004 264 D CA 0.295 54.353 54.000 0.096 0.000 0.880 264 D CB 0.173 41.003 40.800 0.050 0.000 0.911 264 D HN 0.083 nan 8.370 nan 0.000 0.528 265 S N 0.880 116.709 115.700 0.215 0.000 2.533 265 S HA 0.172 4.640 4.470 -0.002 0.000 0.282 265 S C 0.404 175.102 174.600 0.163 0.000 1.304 265 S CA 0.098 58.415 58.200 0.195 0.000 1.063 265 S CB 1.084 64.437 63.200 0.256 0.000 0.881 265 S HN 0.032 nan 8.310 nan 0.000 0.493 266 K N 1.901 122.355 120.400 0.090 0.000 2.378 266 K HA 0.620 4.939 4.320 -0.002 0.000 0.252 266 K C -1.470 175.150 176.600 0.034 0.000 0.931 266 K CA -0.654 55.665 56.287 0.054 0.000 0.794 266 K CB 2.055 34.581 32.500 0.043 0.000 1.181 266 K HN 0.317 nan 8.250 nan 0.000 0.425 267 V N 2.929 122.856 119.914 0.021 0.000 2.540 267 V HA 0.459 4.578 4.120 -0.002 0.000 0.302 267 V C -0.825 175.289 176.094 0.033 0.000 1.035 267 V CA -0.898 61.415 62.300 0.021 0.000 0.873 267 V CB 1.884 33.712 31.823 0.009 0.000 0.992 267 V HN 0.454 nan 8.190 nan 0.000 0.428 268 V N 3.468 123.406 119.914 0.040 0.000 2.531 268 V HA 0.617 4.736 4.120 -0.002 0.000 0.301 268 V C -0.113 176.036 176.094 0.093 0.000 1.034 268 V CA -0.281 62.065 62.300 0.077 0.000 0.865 268 V CB 2.285 34.126 31.823 0.029 0.000 0.995 268 V HN 0.939 nan 8.190 nan 0.000 0.424 269 T N 3.725 118.357 114.554 0.131 0.000 2.863 269 T HA 0.589 4.938 4.350 -0.002 0.000 0.285 269 T C -0.534 174.226 174.700 0.101 0.000 1.009 269 T CA -0.482 61.667 62.100 0.082 0.000 0.989 269 T CB 1.970 70.857 68.868 0.031 0.000 1.004 269 T HN 0.324 nan 8.240 nan 0.000 0.455 270 V N 3.325 123.278 119.914 0.065 0.000 2.350 270 V HA 0.336 4.455 4.120 -0.002 0.000 0.276 270 V C 1.004 177.079 176.094 -0.031 0.000 1.028 270 V CA -0.355 61.960 62.300 0.024 0.000 0.860 270 V CB 1.182 33.038 31.823 0.055 0.000 0.990 270 V HN 1.128 nan 8.190 nan 0.000 0.453 271 S N 2.962 118.610 115.700 -0.086 0.000 2.526 271 S HA 0.275 4.744 4.470 -0.002 0.000 0.220 271 S C 0.369 174.925 174.600 -0.074 0.000 1.017 271 S CA -0.272 57.883 58.200 -0.075 0.000 0.930 271 S CB 0.202 63.346 63.200 -0.092 0.000 0.856 271 S HN 0.657 nan 8.310 nan 0.000 0.497 272 K N 0.898 121.244 120.400 -0.089 0.000 2.535 272 K HA 0.615 4.934 4.320 -0.002 0.000 0.250 272 K C -2.136 174.429 176.600 -0.058 0.000 0.948 272 K CA -0.606 55.635 56.287 -0.076 0.000 0.796 272 K CB 2.254 34.695 32.500 -0.098 0.000 1.216 272 K HN 0.046 nan 8.250 nan 0.000 0.432 273 V N 3.831 123.722 119.914 -0.039 0.000 2.610 273 V HA 0.409 4.528 4.120 -0.002 0.000 0.298 273 V C -1.278 174.802 176.094 -0.023 0.000 1.067 273 V CA -0.841 61.444 62.300 -0.026 0.000 0.894 273 V CB 1.358 33.170 31.823 -0.018 0.000 1.015 273 V HN 1.061 nan 8.190 nan 0.000 0.432 284 D N 0.197 120.596 120.400 -0.002 0.000 2.123 284 D HA -0.010 4.629 4.640 -0.002 0.000 0.200 284 D C 0.678 176.978 176.300 -0.000 0.000 0.976 284 D CA 1.400 55.400 54.000 -0.000 0.000 0.831 284 D CB 0.333 41.133 40.800 -0.000 0.000 0.974 284 D HN 0.469 nan 8.370 nan 0.000 0.469 285 S N -0.524 115.175 115.700 -0.002 0.000 2.569 285 S HA 0.677 5.146 4.470 -0.002 0.000 0.280 285 S C -0.675 173.922 174.600 -0.005 0.000 1.111 285 S CA -0.974 57.225 58.200 -0.002 0.000 0.887 285 S CB 2.270 65.470 63.200 -0.001 0.000 1.095 285 S HN 0.019 nan 8.310 nan 0.000 0.476 286 I N 1.637 122.204 120.570 -0.005 0.000 2.498 286 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 286 I C -0.647 175.469 176.117 -0.003 0.000 1.032 286 I CA -0.596 60.700 61.300 -0.007 0.000 1.073 286 I CB 2.400 40.393 38.000 -0.011 0.000 1.251 286 I HN 0.610 nan 8.210 nan 0.000 0.426 287 T N 6.945 121.495 114.554 -0.007 0.000 2.749 287 T HA 0.593 4.942 4.350 -0.002 0.000 0.287 287 T C -0.137 174.556 174.700 -0.011 0.000 0.970 287 T CA -0.224 61.872 62.100 -0.007 0.000 0.980 287 T CB 0.785 69.644 68.868 -0.015 0.000 0.924 287 T HN 0.270 nan 8.240 nan 0.000 0.456 288 I N 2.598 123.170 120.570 0.004 0.000 2.404 288 I HA 0.647 4.815 4.170 -0.002 0.000 0.293 288 I C 0.766 176.844 176.117 -0.065 0.000 0.992 288 I CA -0.551 60.749 61.300 0.001 0.000 1.149 288 I CB 1.783 39.823 38.000 0.067 0.000 1.315 288 I HN 0.681 nan 8.210 nan 0.000 0.446 289 G N 2.891 111.581 108.800 -0.184 0.000 2.533 289 G HA2 0.860 4.819 3.960 -0.002 0.000 0.304 289 G HA3 0.860 4.819 3.960 -0.002 0.000 0.304 289 G C -0.687 173.829 174.900 -0.640 0.000 1.263 289 G CA -0.595 44.246 45.100 -0.431 0.000 0.964 289 G HN 0.901 nan 8.290 nan 0.000 0.479 290 G N -1.164 106.948 108.800 -1.146 0.000 2.435 290 G HA2 0.743 4.702 3.960 -0.002 0.000 0.296 290 G HA3 0.743 4.702 3.960 -0.002 0.000 0.296 290 G C -0.639 173.899 174.900 -0.604 0.000 1.240 290 G CA 0.573 45.233 45.100 -0.732 0.000 0.872 290 G HN 1.521 nan 8.290 nan 0.000 0.480 291 T N -1.912 112.565 114.554 -0.128 0.000 2.896 291 T HA 0.793 5.142 4.350 -0.002 0.000 0.297 291 T C -0.955 173.882 174.700 0.228 0.000 1.108 291 T CA -0.448 61.688 62.100 0.059 0.000 1.004 291 T CB 1.773 70.644 68.868 0.005 0.000 1.159 291 T HN 1.793 nan 8.240 nan 0.000 0.499 292 L N -1.074 120.265 121.223 0.193 0.000 2.434 292 L HA 0.936 5.274 4.340 -0.002 0.000 0.260 292 L C -0.880 176.083 176.870 0.156 0.000 0.983 292 L CA -1.127 53.798 54.840 0.141 0.000 0.820 292 L CB 2.231 44.337 42.059 0.078 0.000 1.361 292 L HN 0.823 nan 8.230 nan 0.000 0.410 293 R N 1.950 122.516 120.500 0.111 0.000 2.626 293 R HA 0.962 5.301 4.340 -0.002 0.000 0.274 293 R C -1.482 174.843 176.300 0.041 0.000 1.031 293 R CA -0.864 55.282 56.100 0.077 0.000 0.898 293 R CB 2.337 32.595 30.300 -0.070 0.000 1.222 293 R HN 1.083 nan 8.270 nan 0.000 0.455 294 A N 1.522 124.356 122.820 0.024 0.000 2.594 294 A HA 0.550 4.869 4.320 -0.002 0.000 0.296 294 A C -0.958 176.541 177.584 -0.143 0.000 1.061 294 A CA -0.683 51.370 52.037 0.027 0.000 0.689 294 A CB 0.717 19.852 19.000 0.224 0.000 1.280 294 A HN 0.610 nan 8.150 nan 0.000 0.406 295 F N 0.942 120.917 119.950 0.042 0.000 2.387 295 F HA 0.167 4.693 4.527 -0.002 0.000 0.294 295 F C 1.705 177.515 175.800 0.017 0.000 1.093 295 F CA 1.786 59.785 58.000 -0.001 0.000 1.420 295 F CB 0.410 39.415 39.000 0.008 0.000 1.086 295 F HN 0.709 nan 8.300 nan 0.000 0.531 296 T N -3.860 110.838 114.554 0.240 0.000 2.896 296 T HA 0.536 4.885 4.350 -0.002 0.000 0.297 296 T C 0.652 175.442 174.700 0.152 0.000 1.108 296 T CA -0.495 61.703 62.100 0.164 0.000 1.004 296 T CB 1.476 70.420 68.868 0.128 0.000 1.159 296 T HN 0.439 nan 8.240 nan 0.000 0.499 297 G N 0.675 109.548 108.800 0.122 0.000 2.283 297 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.280 297 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.280 297 G C 0.314 175.278 174.900 0.107 0.000 1.029 297 G CA 0.536 45.690 45.100 0.090 0.000 0.840 297 G HN 0.948 nan 8.290 nan 0.000 0.505 298 F N 0.846 120.793 119.950 -0.006 0.000 2.102 298 F HA -0.058 4.468 4.527 -0.002 0.000 0.298 298 F C 2.583 178.370 175.800 -0.023 0.000 1.105 298 F CA 2.606 60.592 58.000 -0.023 0.000 1.239 298 F CB -0.399 38.580 39.000 -0.035 0.000 0.991 298 F HN 0.182 nan 8.300 nan 0.000 0.474 299 T N 0.001 114.533 114.554 -0.037 0.000 2.746 299 T HA -0.215 4.134 4.350 -0.002 0.000 0.267 299 T C 1.733 176.352 174.700 -0.136 0.000 1.039 299 T CA 1.731 63.759 62.100 -0.121 0.000 1.142 299 T CB -0.224 68.641 68.868 -0.006 0.000 0.866 299 T HN 0.280 nan 8.240 nan 0.000 0.444 300 Q N 0.549 120.303 119.800 -0.077 0.000 2.170 300 Q HA 0.027 4.365 4.340 -0.002 0.000 0.203 300 Q C 2.164 178.097 176.000 -0.111 0.000 0.976 300 Q CA 0.843 56.603 55.803 -0.072 0.000 0.858 300 Q CB -0.413 28.307 28.738 -0.031 0.000 0.907 300 Q HN 0.342 nan 8.270 nan 0.000 0.433 301 L N 0.397 121.534 121.223 -0.144 0.000 2.056 301 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 301 L C 1.963 178.688 176.870 -0.241 0.000 1.078 301 L CA 1.764 56.503 54.840 -0.169 0.000 0.749 301 L CB -0.401 41.568 42.059 -0.150 0.000 0.901 301 L HN 0.188 nan 8.230 nan 0.000 0.433 302 Q N -0.916 118.684 119.800 -0.333 0.000 2.077 302 Q HA -0.259 4.079 4.340 -0.002 0.000 0.206 302 Q C 2.171 178.039 176.000 -0.220 0.000 0.989 302 Q CA 1.886 57.503 55.803 -0.311 0.000 0.853 302 Q CB -0.223 28.312 28.738 -0.339 0.000 0.907 302 Q HN 0.562 nan 8.270 nan 0.000 0.418 303 Q N 0.073 119.769 119.800 -0.173 0.000 2.167 303 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 303 Q C 1.967 177.893 176.000 -0.123 0.000 0.970 303 Q CA 1.100 56.828 55.803 -0.124 0.000 0.855 303 Q CB -0.191 28.494 28.738 -0.089 0.000 0.911 303 Q HN 0.157 nan 8.270 nan 0.000 0.438 304 R N 0.319 120.740 120.500 -0.132 0.000 2.092 304 R HA -0.049 4.290 4.340 -0.002 0.000 0.231 304 R C 2.128 178.332 176.300 -0.160 0.000 1.119 304 R CA 0.871 56.898 56.100 -0.121 0.000 0.970 304 R CB -0.503 29.735 30.300 -0.102 0.000 0.864 304 R HN 0.047 nan 8.270 nan 0.000 0.440 305 V N 1.092 120.866 119.914 -0.232 0.000 2.295 305 V HA -0.260 3.858 4.120 -0.002 0.000 0.246 305 V C 2.368 178.285 176.094 -0.294 0.000 1.049 305 V CA 2.256 64.347 62.300 -0.348 0.000 1.024 305 V CB -0.534 30.944 31.823 -0.576 0.000 0.648 305 V HN 0.422 nan 8.190 nan 0.000 0.447 306 K N 0.260 120.521 120.400 -0.232 0.000 2.057 306 K HA -0.260 4.058 4.320 -0.002 0.000 0.207 306 K C 2.235 178.772 176.600 -0.104 0.000 1.049 306 K CA 2.031 58.228 56.287 -0.150 0.000 0.931 306 K CB -0.219 32.215 32.500 -0.110 0.000 0.714 306 K HN 0.627 nan 8.250 nan 0.000 0.440 307 E N 0.236 120.377 120.200 -0.097 0.000 2.085 307 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 307 E C 1.832 178.395 176.600 -0.061 0.000 0.994 307 E CA 1.504 57.863 56.400 -0.068 0.000 0.801 307 E CB -0.019 29.645 29.700 -0.060 0.000 0.743 307 E HN 0.163 nan 8.360 nan 0.000 0.453 308 V N 1.293 121.159 119.914 -0.081 0.000 2.287 308 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 308 V C 2.459 178.524 176.094 -0.049 0.000 1.053 308 V CA 1.896 64.158 62.300 -0.064 0.000 1.027 308 V CB -0.411 31.362 31.823 -0.084 0.000 0.646 308 V HN 0.350 nan 8.190 nan 0.000 0.447 309 I N -0.398 120.130 120.570 -0.070 0.000 2.179 309 I HA -0.245 3.924 4.170 -0.002 0.000 0.242 309 I C 2.543 178.651 176.117 -0.015 0.000 1.088 309 I CA 1.913 63.188 61.300 -0.041 0.000 1.357 309 I CB -0.647 37.324 38.000 -0.048 0.000 1.051 309 I HN 0.308 nan 8.210 nan 0.000 0.409 310 T N 0.670 115.211 114.554 -0.022 0.000 2.674 310 T HA -0.175 4.173 4.350 -0.002 0.000 0.265 310 T C 1.933 176.635 174.700 0.004 0.000 1.039 310 T CA 1.375 63.469 62.100 -0.010 0.000 1.150 310 T CB -0.128 68.728 68.868 -0.020 0.000 0.864 310 T HN 0.285 nan 8.240 nan 0.000 0.427 311 K N 0.585 120.985 120.400 -0.000 0.000 2.057 311 K HA -0.025 4.294 4.320 -0.002 0.000 0.206 311 K C 2.697 179.320 176.600 0.040 0.000 1.050 311 K CA 0.826 57.118 56.287 0.010 0.000 0.935 311 K CB -0.074 32.425 32.500 -0.002 0.000 0.715 311 K HN 0.209 nan 8.250 nan 0.000 0.439 312 Q N 0.303 120.135 119.800 0.054 0.000 2.124 312 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 312 Q C 2.186 178.302 176.000 0.193 0.000 0.977 312 Q CA 1.563 57.444 55.803 0.130 0.000 0.850 312 Q CB -0.257 28.525 28.738 0.072 0.000 0.901 312 Q HN 0.322 nan 8.270 nan 0.000 0.429 313 A N 0.993 123.867 122.820 0.090 0.000 1.877 313 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 313 A C 2.344 179.985 177.584 0.095 0.000 1.186 313 A CA 1.883 53.969 52.037 0.082 0.000 0.620 313 A CB -0.705 18.317 19.000 0.036 0.000 0.822 313 A HN 0.365 nan 8.150 nan 0.000 0.443 314 A N -0.036 122.820 122.820 0.059 0.000 1.908 314 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 314 A C 2.209 179.805 177.584 0.020 0.000 1.181 314 A CA 2.228 54.285 52.037 0.033 0.000 0.627 314 A CB -1.196 17.812 19.000 0.014 0.000 0.818 314 A HN 1.208 nan 8.150 nan 0.000 0.445 315 V N -3.746 116.176 119.914 0.013 0.000 3.461 315 V HA 0.011 4.130 4.120 -0.002 0.000 0.267 315 V C 1.314 177.282 176.094 -0.211 0.000 1.186 315 V CA 1.709 63.955 62.300 -0.090 0.000 1.154 315 V CB -1.384 30.365 31.823 -0.123 0.000 0.802 315 V HN 0.599 nan 8.190 nan 0.000 0.474 316 H N 0.580 119.648 119.070 -0.004 0.000 2.507 316 H HA 0.492 5.047 4.556 -0.002 0.000 0.294 316 H C 0.969 176.296 175.328 -0.002 0.000 1.064 316 H CA -0.236 55.811 56.048 -0.003 0.000 1.138 316 H CB -0.143 29.618 29.762 -0.002 0.000 1.515 316 H HN 0.376 nan 8.280 nan 0.000 0.547 317 R N 0.184 120.716 120.500 0.054 0.000 3.158 317 R HA -0.194 4.145 4.340 -0.002 0.000 0.244 317 R C -1.393 174.935 176.300 0.046 0.000 0.900 317 R CA 0.301 56.422 56.100 0.036 0.000 0.618 317 R CB -1.814 28.497 30.300 0.019 0.000 1.061 317 R HN 0.405 nan 8.270 nan 0.000 0.471 318 C N -0.066 119.267 119.300 0.054 0.000 2.889 318 C HA 0.465 4.924 4.460 -0.002 0.000 0.307 318 C C 0.135 175.143 174.990 0.030 0.000 1.251 318 C CA -0.817 58.226 59.018 0.042 0.000 1.593 318 C CB 2.147 29.917 27.740 0.049 0.000 2.104 318 C HN 0.695 nan 8.230 nan 0.000 0.476 319 N N 0.286 118.998 118.700 0.021 0.000 2.492 319 N HA 0.695 5.434 4.740 -0.002 0.000 0.289 319 N C -0.803 174.716 175.510 0.015 0.000 1.133 319 N CA -0.218 52.841 53.050 0.016 0.000 0.961 319 N CB 1.171 39.665 38.487 0.011 0.000 1.186 319 N HN 0.878 nan 8.380 nan 0.000 0.493 320 A N 0.546 123.374 122.820 0.013 0.000 2.374 320 A HA 0.550 4.869 4.320 -0.002 0.000 0.305 320 A C -0.952 176.639 177.584 0.012 0.000 1.053 320 A CA -0.607 51.438 52.037 0.013 0.000 0.726 320 A CB 1.452 20.460 19.000 0.013 0.000 1.229 320 A HN 0.442 nan 8.150 nan 0.000 0.431 321 S N 1.829 117.538 115.700 0.015 0.000 2.448 321 S HA 0.562 5.031 4.470 -0.002 0.000 0.320 321 S C -0.815 173.801 174.600 0.026 0.000 1.071 321 S CA -0.361 57.848 58.200 0.015 0.000 1.113 321 S CB 0.275 63.483 63.200 0.014 0.000 0.972 321 S HN 0.787 nan 8.310 nan 0.000 0.465 322 V N 6.169 126.097 119.914 0.024 0.000 2.370 322 V HA 0.466 4.585 4.120 -0.002 0.000 0.283 322 V C -0.038 176.080 176.094 0.040 0.000 1.023 322 V CA -0.981 61.343 62.300 0.040 0.000 0.857 322 V CB 1.429 33.261 31.823 0.014 0.000 0.985 322 V HN 0.826 nan 8.190 nan 0.000 0.443 323 N N 4.247 122.985 118.700 0.063 0.000 2.444 323 N HA 0.435 5.174 4.740 -0.002 0.000 0.262 323 N C 0.178 175.738 175.510 0.084 0.000 0.974 323 N CA -0.418 52.665 53.050 0.054 0.000 0.933 323 N CB 1.752 40.263 38.487 0.040 0.000 1.137 323 N HN 0.614 nan 8.380 nan 0.000 0.498 324 L N 1.718 122.977 121.223 0.060 0.000 2.607 324 L HA 0.166 4.505 4.340 -0.002 0.000 0.228 324 L C 0.684 177.590 176.870 0.059 0.000 1.123 324 L CA 0.363 55.244 54.840 0.067 0.000 0.890 324 L CB 0.151 42.217 42.059 0.012 0.000 1.103 324 L HN 0.582 nan 8.230 nan 0.000 0.468 325 T N -2.576 112.007 114.554 0.048 0.000 3.585 325 T HA 0.324 4.673 4.350 -0.002 0.000 0.252 325 T C -2.733 171.985 174.700 0.030 0.000 1.382 325 T CA -1.705 60.422 62.100 0.043 0.000 1.584 325 T CB 0.395 69.285 68.868 0.037 0.000 0.892 325 T HN -0.199 nan 8.240 nan 0.000 0.671 326 P HA 0.221 nan 4.420 nan 0.000 0.271 326 P C -0.040 177.262 177.300 0.003 0.000 1.220 326 P CA 0.213 63.320 63.100 0.011 0.000 0.768 326 P CB 0.280 31.978 31.700 -0.003 0.000 0.848 327 N N 2.463 121.163 118.700 0.000 0.000 2.735 327 N HA -0.196 4.543 4.740 -0.002 0.000 0.248 327 N C 0.982 176.491 175.510 -0.002 0.000 1.083 327 N CA 1.543 54.591 53.050 -0.004 0.000 0.703 327 N CB -2.070 36.412 38.487 -0.009 0.000 1.005 327 N HN 0.904 nan 8.380 nan 0.000 0.550 328 G N -0.321 108.481 108.800 0.003 0.000 2.187 328 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.261 328 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.261 328 G C 0.195 175.101 174.900 0.010 0.000 1.000 328 G CA 0.463 45.565 45.100 0.003 0.000 0.718 328 G HN 0.475 nan 8.290 nan 0.000 0.519 329 R N 1.084 121.594 120.500 0.017 0.000 2.609 329 R HA 0.209 4.548 4.340 -0.002 0.000 0.271 329 R C 0.558 176.892 176.300 0.055 0.000 1.403 329 R CA 0.023 56.142 56.100 0.031 0.000 1.138 329 R CB 0.045 30.360 30.300 0.024 0.000 1.142 329 R HN 0.619 nan 8.270 nan 0.000 0.559 330 E N 3.367 123.606 120.200 0.064 0.000 2.390 330 E HA 0.104 4.452 4.350 -0.002 0.000 0.261 330 E C -1.825 174.867 176.600 0.154 0.000 1.076 330 E CA -1.390 55.069 56.400 0.097 0.000 0.905 330 E CB 0.503 30.254 29.700 0.085 0.000 0.984 330 E HN 0.266 nan 8.360 nan 0.000 0.427 331 P HA -0.015 nan 4.420 nan 0.000 0.274 331 P C -1.007 176.395 177.300 0.170 0.000 1.231 331 P CA 0.001 63.245 63.100 0.241 0.000 0.790 331 P CB 0.597 32.543 31.700 0.409 0.000 0.951 332 M N 3.926 123.523 119.600 -0.006 0.000 2.180 332 M HA 0.366 4.844 4.480 -0.002 0.000 0.350 332 M C -2.447 173.527 176.300 -0.542 0.000 1.125 332 M CA -2.498 52.589 55.300 -0.356 0.000 1.031 332 M CB 1.854 34.194 32.600 -0.433 0.000 1.623 332 M HN 0.164 nan 8.290 nan 0.000 0.451 333 P HA 0.400 nan 4.420 nan 0.000 0.276 333 P C -2.856 174.093 177.300 -0.586 0.000 1.261 333 P CA -1.385 61.373 63.100 -0.570 0.000 0.800 333 P CB -0.589 30.943 31.700 -0.280 0.000 1.066 334 P HA 0.071 nan 4.420 nan 0.000 0.268 334 P C -0.241 176.921 177.300 -0.231 0.000 1.208 334 P CA 0.515 63.406 63.100 -0.349 0.000 0.777 334 P CB -0.266 31.316 31.700 -0.197 0.000 0.875 335 T N 2.082 116.524 114.554 -0.185 0.000 2.727 335 T HA 0.253 4.601 4.350 -0.002 0.000 0.295 335 T C 0.057 174.774 174.700 0.029 0.000 0.915 335 T CA -0.146 61.889 62.100 -0.108 0.000 1.066 335 T CB -0.184 68.564 68.868 -0.200 0.000 0.891 335 T HN 0.033 nan 8.240 nan 0.000 0.516 336 V N 5.113 125.051 119.914 0.040 0.000 2.384 336 V HA 0.311 4.430 4.120 -0.002 0.000 0.287 336 V C 0.083 176.235 176.094 0.097 0.000 1.020 336 V CA -1.132 61.208 62.300 0.067 0.000 0.850 336 V CB 1.379 33.221 31.823 0.031 0.000 0.987 336 V HN 0.721 nan 8.190 nan 0.000 0.436 337 N N 4.274 123.029 118.700 0.091 0.000 2.408 337 N HA 0.114 4.853 4.740 -0.002 0.000 0.257 337 N C 0.141 175.705 175.510 0.091 0.000 1.064 337 N CA 0.020 53.120 53.050 0.084 0.000 0.952 337 N CB 0.456 38.936 38.487 -0.012 0.000 1.093 337 N HN 0.690 nan 8.380 nan 0.000 0.490 338 N N 2.019 120.792 118.700 0.123 0.000 2.359 338 N HA -0.107 4.632 4.740 -0.002 0.000 0.261 338 N C 1.021 176.631 175.510 0.166 0.000 1.267 338 N CA 0.348 53.467 53.050 0.116 0.000 0.864 338 N CB 0.770 39.316 38.487 0.099 0.000 1.063 338 N HN 0.500 nan 8.380 nan 0.000 0.474 339 K N 3.354 123.828 120.400 0.124 0.000 2.063 339 K HA -0.168 4.150 4.320 -0.002 0.000 0.208 339 K C 0.772 177.510 176.600 0.230 0.000 1.048 339 K CA 1.623 58.006 56.287 0.160 0.000 0.928 339 K CB 0.123 32.678 32.500 0.091 0.000 0.713 339 K HN 0.522 nan 8.250 nan 0.000 0.442 340 D N 0.567 121.069 120.400 0.169 0.000 2.117 340 D HA -0.139 4.499 4.640 -0.002 0.000 0.197 340 D C 1.870 178.285 176.300 0.191 0.000 0.987 340 D CA 1.016 55.111 54.000 0.158 0.000 0.829 340 D CB -0.066 40.814 40.800 0.134 0.000 0.961 340 D HN 0.230 nan 8.370 nan 0.000 0.460 341 L N -0.245 121.108 121.223 0.216 0.000 2.083 341 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 341 L C 2.443 179.413 176.870 0.167 0.000 1.083 341 L CA 0.978 55.955 54.840 0.229 0.000 0.752 341 L CB -0.599 41.514 42.059 0.089 0.000 0.899 341 L HN 0.115 nan 8.230 nan 0.000 0.433 342 Y N 1.265 121.635 120.300 0.117 0.000 2.181 342 Y HA -0.244 4.305 4.550 -0.002 0.000 0.288 342 Y C 2.557 178.487 175.900 0.049 0.000 1.146 342 Y CA 1.520 59.694 58.100 0.123 0.000 1.164 342 Y CB -0.145 38.430 38.460 0.192 0.000 0.982 342 Y HN -0.030 nan 8.280 nan 0.000 0.515 343 K N 0.080 120.455 120.400 -0.041 0.000 2.057 343 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 343 K C 2.129 178.621 176.600 -0.180 0.000 1.049 343 K CA 1.989 58.157 56.287 -0.198 0.000 0.931 343 K CB -0.259 32.236 32.500 -0.008 0.000 0.714 343 K HN 0.541 nan 8.250 nan 0.000 0.440 344 Q N -0.127 119.649 119.800 -0.039 0.000 2.084 344 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 344 Q C 2.018 177.978 176.000 -0.067 0.000 0.978 344 Q CA 1.592 57.385 55.803 -0.015 0.000 0.844 344 Q CB -0.241 28.570 28.738 0.122 0.000 0.898 344 Q HN 0.269 nan 8.270 nan 0.000 0.426 345 F N 1.792 121.604 119.950 -0.230 0.000 2.102 345 F HA -0.198 4.328 4.527 -0.003 0.000 0.298 345 F C 1.981 177.584 175.800 -0.330 0.000 1.105 345 F CA 1.469 59.303 58.000 -0.277 0.000 1.239 345 F CB 0.062 38.807 39.000 -0.426 0.000 0.991 345 F HN -0.142 nan 8.300 nan 0.000 0.474 346 K N 0.241 120.360 120.400 -0.468 0.000 2.063 346 K HA -0.262 4.056 4.320 -0.002 0.000 0.208 346 K C 2.207 178.516 176.600 -0.485 0.000 1.048 346 K CA 1.875 57.697 56.287 -0.775 0.000 0.928 346 K CB -0.310 31.554 32.500 -1.060 0.000 0.713 346 K HN 0.291 nan 8.250 nan 0.000 0.442 347 K N 1.099 121.287 120.400 -0.355 0.000 2.057 347 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 347 K C 2.033 178.493 176.600 -0.234 0.000 1.050 347 K CA 0.861 57.002 56.287 -0.243 0.000 0.935 347 K CB 0.042 32.436 32.500 -0.177 0.000 0.715 347 K HN -0.108 nan 8.250 nan 0.000 0.439 348 V N 0.949 120.701 119.914 -0.270 0.000 2.252 348 V HA -0.268 3.851 4.120 -0.002 0.000 0.249 348 V C 2.342 178.254 176.094 -0.303 0.000 1.056 348 V CA 1.796 63.934 62.300 -0.270 0.000 1.022 348 V CB -0.216 31.432 31.823 -0.292 0.000 0.641 348 V HN 0.202 nan 8.190 nan 0.000 0.445 349 V N -0.475 119.175 119.914 -0.439 0.000 2.358 349 V HA -0.238 3.880 4.120 -0.002 0.000 0.246 349 V C 2.539 178.525 176.094 -0.181 0.000 1.047 349 V CA 2.108 64.194 62.300 -0.357 0.000 1.035 349 V CB -0.727 30.832 31.823 -0.440 0.000 0.658 349 V HN 0.472 nan 8.190 nan 0.000 0.452 350 R N -0.120 120.280 120.500 -0.166 0.000 2.096 350 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 350 R C 2.056 178.303 176.300 -0.088 0.000 1.127 350 R CA 1.697 57.741 56.100 -0.094 0.000 0.968 350 R CB -0.393 29.853 30.300 -0.091 0.000 0.861 350 R HN 0.495 nan 8.270 nan 0.000 0.440 351 D N 0.502 120.835 120.400 -0.112 0.000 2.144 351 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 351 D C 1.743 177.993 176.300 -0.083 0.000 0.978 351 D CA 0.869 54.813 54.000 -0.092 0.000 0.833 351 D CB -0.074 40.666 40.800 -0.101 0.000 0.961 351 D HN 0.054 nan 8.370 nan 0.000 0.470 352 L N -0.390 120.774 121.223 -0.098 0.000 2.095 352 L HA 0.059 4.398 4.340 -0.002 0.000 0.204 352 L C 1.620 178.456 176.870 -0.057 0.000 1.080 352 L CA 1.458 56.247 54.840 -0.085 0.000 0.759 352 L CB 0.071 42.067 42.059 -0.105 0.000 0.914 352 L HN -0.022 nan 8.230 nan 0.000 0.439 353 L N -1.078 120.119 121.223 -0.043 0.000 2.966 353 L HA 0.523 4.862 4.340 -0.002 0.000 0.262 353 L C 0.474 177.347 176.870 0.005 0.000 1.165 353 L CA 0.029 54.871 54.840 0.003 0.000 0.978 353 L CB 0.144 42.227 42.059 0.040 0.000 1.337 353 L HN 0.316 nan 8.230 nan 0.000 0.563 354 G N 0.623 109.415 108.800 -0.014 0.000 2.629 354 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.686 354 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.686 354 G C -0.080 174.819 174.900 -0.001 0.000 1.232 354 G CA -0.076 45.020 45.100 -0.007 0.000 0.803 354 G HN 0.033 nan 8.290 nan 0.000 0.638 355 Q N -0.198 119.602 119.800 0.001 0.000 2.135 355 Q HA -0.074 4.265 4.340 -0.002 0.000 0.204 355 Q C 2.134 178.155 176.000 0.035 0.000 0.981 355 Q CA 2.681 58.490 55.803 0.011 0.000 0.856 355 Q CB -0.026 28.716 28.738 0.007 0.000 0.902 355 Q HN 0.611 nan 8.270 nan 0.000 0.425 356 E N -0.721 119.494 120.200 0.026 0.000 2.511 356 E HA 0.054 4.403 4.350 -0.002 0.000 0.196 356 E C 1.276 177.888 176.600 0.019 0.000 1.066 356 E CA 0.718 57.133 56.400 0.026 0.000 0.871 356 E CB -0.038 29.671 29.700 0.014 0.000 0.863 356 E HN 0.472 nan 8.360 nan 0.000 0.520 357 A N 0.420 123.256 122.820 0.027 0.000 2.123 357 A HA -0.004 4.315 4.320 -0.002 0.000 0.214 357 A C 0.745 178.345 177.584 0.027 0.000 1.152 357 A CA -0.080 51.961 52.037 0.007 0.000 0.728 357 A CB -0.223 18.780 19.000 0.005 0.000 0.814 357 A HN 0.174 nan 8.150 nan 0.000 0.464 358 F N 1.283 121.209 119.950 -0.039 0.000 2.410 358 F HA 0.489 5.016 4.527 -0.001 0.000 0.349 358 F C -0.135 175.679 175.800 0.022 0.000 1.117 358 F CA -1.243 56.751 58.000 -0.010 0.000 1.104 358 F CB 1.542 40.522 39.000 -0.033 0.000 1.122 358 F HN 0.054 nan 8.300 nan 0.000 0.483 359 V N 3.100 122.451 119.914 -0.938 0.000 2.604 359 V HA 0.541 4.660 4.120 -0.002 0.000 0.305 359 V C -0.641 174.893 176.094 -0.932 0.000 1.043 359 V CA -0.943 60.958 62.300 -0.666 0.000 0.888 359 V CB 1.580 33.221 31.823 -0.303 0.000 0.995 359 V HN 0.761 nan 8.190 nan 0.000 0.429 360 E N 3.487 123.453 120.200 -0.389 0.000 2.265 360 E HA 0.562 4.910 4.350 -0.002 0.000 0.272 360 E C 0.296 176.825 176.600 -0.119 0.000 1.067 360 E CA 0.457 56.789 56.400 -0.114 0.000 0.900 360 E CB 0.829 30.584 29.700 0.092 0.000 1.017 360 E HN 1.218 nan 8.360 nan 0.000 0.431 361 A N 3.792 126.535 122.820 -0.129 0.000 2.354 361 A HA 0.633 4.952 4.320 -0.002 0.000 0.269 361 A C 0.053 177.621 177.584 -0.028 0.000 1.109 361 A CA -0.013 51.986 52.037 -0.062 0.000 0.800 361 A CB 0.670 19.634 19.000 -0.060 0.000 1.045 361 A HN 0.780 nan 8.150 nan 0.000 0.489 362 A N 3.234 126.088 122.820 0.056 0.000 2.322 362 A HA 0.648 4.967 4.320 -0.002 0.000 0.269 362 A C -2.371 175.296 177.584 0.139 0.000 1.094 362 A CA -1.471 50.591 52.037 0.042 0.000 0.807 362 A CB -0.487 18.530 19.000 0.029 0.000 1.047 362 A HN 0.635 nan 8.150 nan 0.000 0.487 363 P HA 0.241 nan 4.420 nan 0.000 0.266 363 P C -0.923 176.444 177.300 0.111 0.000 1.195 363 P CA 0.125 63.203 63.100 -0.036 0.000 0.768 363 P CB 0.491 31.728 31.700 -0.773 0.000 0.838 364 V N 4.137 124.216 119.914 0.276 0.000 2.487 364 V HA 0.305 4.424 4.120 -0.002 0.000 0.298 364 V C 0.436 176.681 176.094 0.252 0.000 1.028 364 V CA -0.487 61.934 62.300 0.202 0.000 0.860 364 V CB 1.651 33.459 31.823 -0.025 0.000 0.991 364 V HN 0.541 nan 8.190 nan 0.000 0.427 365 M N 4.652 124.362 119.600 0.182 0.000 3.596 365 M HA 0.457 4.935 4.480 -0.002 0.000 0.219 365 M C 0.517 176.751 176.300 -0.110 0.000 1.471 365 M CA 0.147 55.404 55.300 -0.072 0.000 1.644 365 M CB -0.665 31.901 32.600 -0.056 0.000 1.083 365 M HN 0.836 nan 8.290 nan 0.000 0.579 366 G N -0.133 108.580 108.800 -0.145 0.000 2.735 366 G HA2 0.648 4.606 3.960 -0.002 0.000 0.301 366 G HA3 0.648 4.606 3.960 -0.002 0.000 0.301 366 G C -1.293 173.492 174.900 -0.191 0.000 1.279 366 G CA -0.757 44.253 45.100 -0.150 0.000 1.019 366 G HN 0.491 nan 8.290 nan 0.000 0.497 367 S N -0.740 114.864 115.700 -0.160 0.000 2.474 367 S HA 0.623 5.092 4.470 -0.002 0.000 0.321 367 S C -0.852 173.650 174.600 -0.164 0.000 1.080 367 S CA -0.711 57.394 58.200 -0.158 0.000 1.106 367 S CB 1.851 64.991 63.200 -0.100 0.000 0.984 367 S HN 0.663 nan 8.310 nan 0.000 0.464 368 E N 2.072 122.128 120.200 -0.240 0.000 2.334 368 E HA 0.224 4.573 4.350 -0.002 0.000 0.280 368 E C -0.319 176.120 176.600 -0.269 0.000 0.899 368 E CA -0.468 55.773 56.400 -0.264 0.000 0.813 368 E CB 1.102 30.511 29.700 -0.485 0.000 1.318 368 E HN 0.576 nan 8.360 nan 0.000 0.399 369 D N 4.164 124.474 120.400 -0.151 0.000 2.378 369 D HA -0.132 4.507 4.640 -0.002 0.000 0.227 369 D C 1.201 177.389 176.300 -0.186 0.000 1.012 369 D CA 0.056 53.976 54.000 -0.134 0.000 0.905 369 D CB -0.326 40.490 40.800 0.027 0.000 0.895 369 D HN 0.455 nan 8.370 nan 0.000 0.532 370 F N 2.348 122.118 119.950 -0.300 0.000 2.184 370 F HA -0.298 4.228 4.527 -0.002 0.000 0.301 370 F C 2.313 177.971 175.800 -0.237 0.000 1.076 370 F CA 1.873 59.741 58.000 -0.220 0.000 1.295 370 F CB -0.287 38.561 39.000 -0.254 0.000 1.026 370 F HN 0.072 nan 8.300 nan 0.000 0.494 371 S N -0.525 115.024 115.700 -0.251 0.000 2.380 371 S HA -0.343 4.125 4.470 -0.002 0.000 0.229 371 S C 1.850 176.233 174.600 -0.361 0.000 1.043 371 S CA 1.786 59.786 58.200 -0.334 0.000 1.038 371 S CB -1.531 61.367 63.200 -0.504 0.000 0.872 371 S HN 0.508 nan 8.310 nan 0.000 0.456 372 Y N 1.143 121.254 120.300 -0.315 0.000 2.224 372 Y HA 0.025 4.573 4.550 -0.002 0.000 0.289 372 Y C 2.178 177.930 175.900 -0.247 0.000 1.146 372 Y CA 0.595 58.515 58.100 -0.301 0.000 1.182 372 Y CB -0.832 37.410 38.460 -0.362 0.000 0.983 372 Y HN 0.213 nan 8.280 nan 0.000 0.524 373 F N -0.802 119.039 119.950 -0.183 0.000 2.163 373 F HA -0.058 4.468 4.527 -0.002 0.000 0.297 373 F C 2.450 178.069 175.800 -0.301 0.000 1.094 373 F CA 0.714 58.530 58.000 -0.307 0.000 1.290 373 F CB -1.328 37.327 39.000 -0.574 0.000 1.017 373 F HN -0.031 nan 8.300 nan 0.000 0.483 374 A N 0.073 122.788 122.820 -0.175 0.000 2.119 374 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 374 A C 2.045 179.610 177.584 -0.031 0.000 1.153 374 A CA 1.268 53.253 52.037 -0.087 0.000 0.692 374 A CB -0.962 18.037 19.000 -0.002 0.000 0.799 374 A HN 0.551 nan 8.150 nan 0.000 0.458 375 E N -1.089 119.089 120.200 -0.037 0.000 2.371 375 E HA -0.052 4.296 4.350 -0.002 0.000 0.194 375 E C 1.170 177.782 176.600 0.021 0.000 1.012 375 E CA 1.421 57.815 56.400 -0.010 0.000 0.860 375 E CB -0.177 29.511 29.700 -0.019 0.000 0.811 375 E HN 0.351 nan 8.360 nan 0.000 0.502 376 T N 0.802 115.375 114.554 0.032 0.000 2.978 376 T HA 0.239 4.588 4.350 -0.002 0.000 0.248 376 T C 0.718 175.437 174.700 0.031 0.000 1.018 376 T CA 0.413 62.539 62.100 0.043 0.000 1.026 376 T CB 0.141 69.049 68.868 0.067 0.000 1.032 376 T HN 0.322 nan 8.240 nan 0.000 0.485 377 I N -1.580 119.000 120.570 0.016 0.000 3.074 377 I HA 0.624 4.793 4.170 -0.002 0.000 0.310 377 I C -3.207 172.908 176.117 -0.004 0.000 1.153 377 I CA -3.394 57.910 61.300 0.007 0.000 0.993 377 I CB 1.836 39.831 38.000 -0.009 0.000 1.237 377 I HN -0.328 nan 8.210 nan 0.000 0.443 378 P HA 0.176 nan 4.420 nan 0.000 0.260 378 P C -0.329 176.941 177.300 -0.050 0.000 1.185 378 P CA 0.379 63.481 63.100 0.003 0.000 0.763 378 P CB 0.260 31.979 31.700 0.031 0.000 0.776 379 G N 1.916 110.717 108.800 0.002 0.000 2.481 379 G HA2 0.508 4.467 3.960 -0.002 0.000 0.315 379 G HA3 0.508 4.467 3.960 -0.002 0.000 0.315 379 G C -1.820 173.175 174.900 0.157 0.000 1.231 379 G CA -0.156 44.989 45.100 0.075 0.000 0.968 379 G HN 0.571 nan 8.290 nan 0.000 0.482 380 H N 1.211 120.327 119.070 0.076 0.000 3.018 380 H HA 0.418 4.973 4.556 -0.002 0.000 0.334 380 H C -2.122 173.215 175.328 0.014 0.000 0.983 380 H CA -0.579 55.466 56.048 -0.005 0.000 1.363 380 H CB 1.780 31.407 29.762 -0.225 0.000 1.668 380 H HN 0.323 nan 8.280 nan 0.000 0.513 381 F N 4.565 124.158 119.950 -0.596 0.000 2.467 381 F HA 0.437 4.962 4.527 -0.002 0.000 0.336 381 F C -0.732 174.819 175.800 -0.415 0.000 1.123 381 F CA -0.264 57.377 58.000 -0.598 0.000 0.964 381 F CB 1.372 40.036 39.000 -0.560 0.000 1.136 381 F HN 0.463 nan 8.300 nan 0.000 0.447 382 S N 5.811 121.049 115.700 -0.770 0.000 2.632 382 S HA 0.798 5.267 4.470 -0.002 0.000 0.289 382 S C -1.330 173.040 174.600 -0.385 0.000 1.115 382 S CA -0.983 56.959 58.200 -0.429 0.000 0.889 382 S CB 1.842 64.749 63.200 -0.488 0.000 1.116 382 S HN 0.645 nan 8.310 nan 0.000 0.486 383 L N 1.484 122.665 121.223 -0.070 0.000 2.309 383 L HA 0.626 4.964 4.340 -0.002 0.000 0.282 383 L C -1.097 175.775 176.870 0.003 0.000 1.036 383 L CA -1.015 53.819 54.840 -0.010 0.000 0.806 383 L CB 1.473 43.596 42.059 0.106 0.000 1.220 383 L HN 0.601 nan 8.230 nan 0.000 0.429 384 L N 2.271 123.480 121.223 -0.023 0.000 2.319 384 L HA 0.646 4.985 4.340 -0.002 0.000 0.281 384 L C 0.231 177.048 176.870 -0.087 0.000 1.005 384 L CA 0.025 54.830 54.840 -0.058 0.000 0.828 384 L CB 1.482 43.497 42.059 -0.074 0.000 1.227 384 L HN 0.561 nan 8.230 nan 0.000 0.415 385 G N 4.550 113.265 108.800 -0.142 0.000 2.467 385 G HA2 0.425 4.383 3.960 -0.002 0.000 0.257 385 G HA3 0.425 4.383 3.960 -0.002 0.000 0.257 385 G C 0.202 174.969 174.900 -0.221 0.000 1.227 385 G CA -0.404 44.610 45.100 -0.142 0.000 0.835 385 G HN 0.753 nan 8.290 nan 0.000 0.556 386 M N 0.131 119.641 119.600 -0.149 0.000 2.260 386 M HA 0.155 4.634 4.480 -0.002 0.000 0.326 386 M C 0.790 176.926 176.300 -0.273 0.000 0.930 386 M CA -0.294 54.889 55.300 -0.194 0.000 1.051 386 M CB 0.739 33.142 32.600 -0.328 0.000 1.748 386 M HN 0.501 nan 8.290 nan 0.000 0.606 387 Q N 3.033 122.764 119.800 -0.115 0.000 2.352 387 Q HA 0.081 4.420 4.340 -0.002 0.000 0.260 387 Q C -0.568 175.446 176.000 0.023 0.000 0.976 387 Q CA 0.475 56.263 55.803 -0.025 0.000 0.881 387 Q CB 0.704 29.464 28.738 0.037 0.000 1.235 387 Q HN 0.306 nan 8.270 nan 0.000 0.419 388 D N 1.022 121.489 120.400 0.113 0.000 2.529 388 D HA 0.105 4.744 4.640 -0.002 0.000 0.273 388 D C -0.042 176.292 176.300 0.057 0.000 1.197 388 D CA -0.335 53.713 54.000 0.080 0.000 1.070 388 D CB 0.358 41.235 40.800 0.129 0.000 1.134 388 D HN 0.662 nan 8.370 nan 0.000 0.590 389 E N -1.651 118.567 120.200 0.030 0.000 2.338 389 E HA -0.058 4.291 4.350 -0.002 0.000 0.197 389 E C 0.598 177.210 176.600 0.020 0.000 1.007 389 E CA 1.217 57.629 56.400 0.020 0.000 0.849 389 E CB -0.015 29.690 29.700 0.008 0.000 0.774 389 E HN 0.648 nan 8.360 nan 0.000 0.506 390 T N -3.164 111.403 114.554 0.023 0.000 3.228 390 T HA 0.199 4.548 4.350 -0.002 0.000 0.278 390 T C -0.044 174.667 174.700 0.019 0.000 1.014 390 T CA -0.360 61.748 62.100 0.014 0.000 0.904 390 T CB -0.343 68.524 68.868 -0.001 0.000 1.110 390 T HN 0.105 nan 8.240 nan 0.000 0.541 391 N N 0.418 119.143 118.700 0.042 0.000 2.735 391 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 391 N C 1.108 176.639 175.510 0.036 0.000 1.083 391 N CA 0.298 53.379 53.050 0.052 0.000 0.703 391 N CB -1.128 37.382 38.487 0.038 0.000 1.005 391 N HN 0.649 nan 8.380 nan 0.000 0.550 392 G N -1.266 107.546 108.800 0.020 0.000 2.572 392 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.216 392 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.216 392 G C 0.069 174.842 174.900 -0.210 0.000 1.133 392 G CA 0.226 45.263 45.100 -0.104 0.000 0.791 392 G HN 0.407 nan 8.290 nan 0.000 0.538 393 Y N 1.406 121.667 120.300 -0.066 0.000 2.393 393 Y HA 0.512 5.061 4.550 -0.002 0.000 0.338 393 Y C 0.935 176.805 175.900 -0.050 0.000 1.029 393 Y CA -0.906 57.135 58.100 -0.099 0.000 1.239 393 Y CB 0.845 39.231 38.460 -0.122 0.000 1.170 393 Y HN 0.177 nan 8.280 nan 0.000 0.515 394 A N 2.889 125.723 122.820 0.023 0.000 2.466 394 A HA 0.303 4.622 4.320 -0.002 0.000 0.238 394 A C 0.527 178.231 177.584 0.201 0.000 1.074 394 A CA -0.194 51.896 52.037 0.089 0.000 0.774 394 A CB -0.157 18.893 19.000 0.083 0.000 1.015 394 A HN 0.818 nan 8.150 nan 0.000 0.498 395 S N 2.039 117.859 115.700 0.199 0.000 2.573 395 S HA 0.252 4.720 4.470 -0.002 0.000 0.277 395 S C 0.486 175.298 174.600 0.354 0.000 1.346 395 S CA 0.047 58.393 58.200 0.244 0.000 1.034 395 S CB 0.121 63.421 63.200 0.166 0.000 0.879 395 S HN 0.847 nan 8.310 nan 0.000 0.528 396 S N 2.356 118.259 115.700 0.338 0.000 2.554 396 S HA 0.058 4.527 4.470 -0.002 0.000 0.290 396 S C 0.780 175.477 174.600 0.161 0.000 1.309 396 S CA 0.310 58.593 58.200 0.140 0.000 1.047 396 S CB -0.549 62.763 63.200 0.188 0.000 0.828 396 S HN 0.950 nan 8.310 nan 0.000 0.509 397 H N -1.681 117.324 119.070 -0.109 0.000 3.641 397 H HA -0.160 4.394 4.556 -0.002 0.000 0.193 397 H C 0.557 175.885 175.328 0.001 0.000 1.013 397 H CA 1.078 57.088 56.048 -0.063 0.000 1.212 397 H CB -1.459 28.282 29.762 -0.035 0.000 1.089 397 H HN 0.556 nan 8.280 nan 0.000 0.339 398 S N 1.445 117.233 115.700 0.147 0.000 2.565 398 S HA 0.214 4.683 4.470 -0.002 0.000 0.274 398 S C -1.291 173.385 174.600 0.127 0.000 1.309 398 S CA -1.020 57.265 58.200 0.141 0.000 1.043 398 S CB 1.504 64.801 63.200 0.162 0.000 0.939 398 S HN -0.035 nan 8.310 nan 0.000 0.504 399 P HA -0.033 nan 4.420 nan 0.000 0.223 399 P C 0.719 178.086 177.300 0.112 0.000 1.144 399 P CA 0.685 63.839 63.100 0.090 0.000 0.783 399 P CB 0.138 31.875 31.700 0.062 0.000 0.771 400 L N -3.111 118.176 121.223 0.106 0.000 2.607 400 L HA 0.136 4.474 4.340 -0.002 0.000 0.228 400 L C 0.616 177.532 176.870 0.076 0.000 1.123 400 L CA -0.407 54.473 54.840 0.067 0.000 0.890 400 L CB -1.445 40.625 42.059 0.020 0.000 1.103 400 L HN 0.049 nan 8.230 nan 0.000 0.468 401 Y N 2.605 122.924 120.300 0.032 0.000 2.810 401 Y HA -0.053 4.495 4.550 -0.002 0.000 0.332 401 Y C 0.533 176.455 175.900 0.037 0.000 1.243 401 Y CA 0.721 58.851 58.100 0.051 0.000 1.537 401 Y CB 0.260 38.757 38.460 0.062 0.000 1.265 401 Y HN 0.094 nan 8.280 nan 0.000 0.572 402 R N 6.310 126.488 120.500 -0.537 0.000 2.744 402 R HA 0.536 4.875 4.340 -0.002 0.000 0.279 402 R C -1.244 174.732 176.300 -0.540 0.000 0.977 402 R CA -1.080 54.764 56.100 -0.427 0.000 0.906 402 R CB 1.887 31.985 30.300 -0.338 0.000 1.197 402 R HN 0.659 nan 8.270 nan 0.000 0.463 403 I N 1.868 122.251 120.570 -0.311 0.000 2.365 403 I HA 0.096 4.265 4.170 -0.002 0.000 0.291 403 I C 0.120 176.187 176.117 -0.083 0.000 1.004 403 I CA -0.656 60.531 61.300 -0.189 0.000 1.311 403 I CB 1.186 39.147 38.000 -0.065 0.000 1.401 403 I HN 0.413 nan 8.210 nan 0.000 0.491 404 N N 5.766 124.385 118.700 -0.135 0.000 2.402 404 N HA 0.005 4.744 4.740 -0.002 0.000 0.259 404 N C 0.783 176.333 175.510 0.068 0.000 1.167 404 N CA 0.337 53.349 53.050 -0.062 0.000 0.949 404 N CB 0.544 38.876 38.487 -0.259 0.000 1.212 404 N HN 0.516 nan 8.380 nan 0.000 0.493 405 E N 1.616 121.875 120.200 0.099 0.000 2.265 405 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 405 E C 0.244 177.080 176.600 0.393 0.000 0.996 405 E CA 0.777 57.293 56.400 0.193 0.000 0.832 405 E CB 0.248 30.033 29.700 0.142 0.000 0.756 405 E HN 0.601 nan 8.360 nan 0.000 0.491 406 D N 0.307 120.907 120.400 0.334 0.000 2.309 406 D HA -0.112 4.527 4.640 -0.002 0.000 0.212 406 D C 1.719 178.324 176.300 0.509 0.000 0.968 406 D CA 0.394 54.596 54.000 0.338 0.000 0.882 406 D CB 0.058 40.965 40.800 0.179 0.000 0.918 406 D HN 0.046 nan 8.370 nan 0.000 0.503 407 V N 0.409 120.589 119.914 0.443 0.000 2.871 407 V HA -0.110 4.009 4.120 -0.002 0.000 0.256 407 V C 2.190 178.441 176.094 0.262 0.000 1.082 407 V CA 0.646 63.059 62.300 0.189 0.000 1.105 407 V CB -0.144 31.654 31.823 -0.042 0.000 0.713 407 V HN 0.160 nan 8.190 nan 0.000 0.473 408 L N 0.449 121.849 121.223 0.294 0.000 2.046 408 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 408 L C -0.013 176.996 176.870 0.232 0.000 1.077 408 L CA 1.701 56.688 54.840 0.246 0.000 0.747 408 L CB -1.871 40.339 42.059 0.252 0.000 0.896 408 L HN 0.342 nan 8.230 nan 0.000 0.432 409 P HA -0.185 nan 4.420 nan 0.000 0.216 409 P C 1.188 178.476 177.300 -0.019 0.000 1.150 409 P CA 1.421 64.565 63.100 0.073 0.000 0.837 409 P CB -0.063 31.588 31.700 -0.082 0.000 0.786 410 Y N -0.184 120.096 120.300 -0.032 0.000 2.128 410 Y HA -0.125 4.424 4.550 -0.002 0.000 0.284 410 Y C 2.791 178.644 175.900 -0.078 0.000 1.154 410 Y CA 1.903 59.952 58.100 -0.085 0.000 1.149 410 Y CB -1.654 36.701 38.460 -0.174 0.000 0.976 410 Y HN -0.038 nan 8.280 nan 0.000 0.505 411 G N -0.647 108.212 108.800 0.099 0.000 2.402 411 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.216 411 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.216 411 G C 1.934 176.833 174.900 -0.001 0.000 1.162 411 G CA 0.918 46.004 45.100 -0.022 0.000 0.777 411 G HN 0.477 nan 8.290 nan 0.000 0.539 412 A N 1.350 124.242 122.820 0.120 0.000 1.892 412 A HA 0.143 4.462 4.320 -0.002 0.000 0.218 412 A C 2.820 180.478 177.584 0.124 0.000 1.188 412 A CA 2.592 54.734 52.037 0.176 0.000 0.631 412 A CB -0.900 18.186 19.000 0.144 0.000 0.822 412 A HN 0.835 nan 8.150 nan 0.000 0.447 413 A N -0.526 122.321 122.820 0.046 0.000 1.930 413 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 413 A C 2.134 179.718 177.584 0.001 0.000 1.175 413 A CA 1.442 53.488 52.037 0.015 0.000 0.627 413 A CB -0.543 18.428 19.000 -0.048 0.000 0.815 413 A HN 0.502 nan 8.150 nan 0.000 0.443 414 I N -1.385 119.170 120.570 -0.025 0.000 2.202 414 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 414 I C 2.513 178.618 176.117 -0.019 0.000 1.091 414 I CA 1.165 62.424 61.300 -0.067 0.000 1.368 414 I CB -0.503 37.447 38.000 -0.084 0.000 1.058 414 I HN 0.362 nan 8.210 nan 0.000 0.410 415 H N 0.855 119.935 119.070 0.016 0.000 2.265 415 H HA -0.205 4.349 4.556 -0.002 0.000 0.293 415 H C 2.328 177.641 175.328 -0.025 0.000 1.089 415 H CA 1.917 57.968 56.048 0.004 0.000 1.244 415 H CB -0.549 29.234 29.762 0.035 0.000 1.355 415 H HN 0.378 nan 8.280 nan 0.000 0.485 416 A N -0.086 122.832 122.820 0.163 0.000 1.858 416 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 416 A C 2.816 180.421 177.584 0.035 0.000 1.190 416 A CA 2.164 54.263 52.037 0.103 0.000 0.617 416 A CB -1.002 18.075 19.000 0.128 0.000 0.827 416 A HN 0.424 nan 8.150 nan 0.000 0.443 417 S N -1.409 114.289 115.700 -0.003 0.000 2.370 417 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 417 S C 2.046 176.592 174.600 -0.090 0.000 1.033 417 S CA 2.039 60.207 58.200 -0.053 0.000 1.011 417 S CB -0.374 62.777 63.200 -0.081 0.000 0.852 417 S HN 0.474 nan 8.310 nan 0.000 0.457 418 M N 1.732 121.249 119.600 -0.139 0.000 2.117 418 M HA 0.083 4.561 4.480 -0.002 0.000 0.262 418 M C 1.970 178.132 176.300 -0.230 0.000 1.065 418 M CA 1.733 56.868 55.300 -0.275 0.000 1.114 418 M CB -0.942 31.375 32.600 -0.473 0.000 1.361 418 M HN 0.324 nan 8.290 nan 0.000 0.408 419 A N -1.123 121.618 122.820 -0.132 0.000 1.902 419 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 419 A C 2.182 179.808 177.584 0.069 0.000 1.181 419 A CA 1.976 54.007 52.037 -0.010 0.000 0.623 419 A CB -1.203 17.817 19.000 0.033 0.000 0.818 419 A HN 0.369 nan 8.150 nan 0.000 0.443 420 V N -0.034 119.898 119.914 0.030 0.000 2.307 420 V HA -0.239 3.879 4.120 -0.002 0.000 0.245 420 V C 2.761 178.866 176.094 0.019 0.000 1.045 420 V CA 2.016 64.334 62.300 0.029 0.000 1.024 420 V CB -0.732 31.086 31.823 -0.007 0.000 0.651 420 V HN 0.530 nan 8.190 nan 0.000 0.449 421 Q N -0.968 118.827 119.800 -0.008 0.000 2.084 421 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 421 Q C 2.059 178.066 176.000 0.011 0.000 0.978 421 Q CA 1.978 57.769 55.803 -0.020 0.000 0.844 421 Q CB -0.682 28.025 28.738 -0.053 0.000 0.898 421 Q HN 0.789 nan 8.270 nan 0.000 0.426 422 Y N 1.293 121.575 120.300 -0.029 0.000 2.081 422 Y HA -0.244 4.305 4.550 -0.000 0.000 0.280 422 Y C 2.115 178.041 175.900 0.044 0.000 1.163 422 Y CA 1.584 59.708 58.100 0.040 0.000 1.135 422 Y CB -0.358 38.161 38.460 0.099 0.000 0.970 422 Y HN 0.016 nan 8.280 nan 0.000 0.498 423 L N 0.078 121.374 121.223 0.121 0.000 2.046 423 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 423 L C 2.606 179.446 176.870 -0.050 0.000 1.077 423 L CA 1.910 56.780 54.840 0.050 0.000 0.747 423 L CB -0.600 41.526 42.059 0.112 0.000 0.896 423 L HN 0.182 nan 8.230 nan 0.000 0.432 424 K N 0.375 120.751 120.400 -0.040 0.000 2.026 424 K HA -0.268 4.051 4.320 -0.002 0.000 0.208 424 K C 2.066 178.614 176.600 -0.087 0.000 1.048 424 K CA 1.849 58.104 56.287 -0.053 0.000 0.929 424 K CB 0.018 32.490 32.500 -0.045 0.000 0.713 424 K HN 0.210 nan 8.250 nan 0.000 0.439 425 E N 0.509 120.634 120.200 -0.126 0.000 2.051 425 E HA -0.251 4.098 4.350 -0.002 0.000 0.192 425 E C 1.873 178.370 176.600 -0.173 0.000 0.991 425 E CA 1.484 57.798 56.400 -0.143 0.000 0.799 425 E CB 0.008 29.613 29.700 -0.160 0.000 0.748 425 E HN 0.062 nan 8.360 nan 0.000 0.449 426 K N 0.490 120.729 120.400 -0.268 0.000 2.074 426 K HA -0.138 4.180 4.320 -0.002 0.000 0.209 426 K C 1.789 178.321 176.600 -0.114 0.000 1.048 426 K CA 1.603 57.753 56.287 -0.229 0.000 0.926 426 K CB -0.527 31.803 32.500 -0.284 0.000 0.713 426 K HN 0.226 nan 8.250 nan 0.000 0.444 427 A N 0.353 123.119 122.820 -0.090 0.000 1.969 427 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 427 A C 1.301 178.856 177.584 -0.048 0.000 1.169 427 A CA 1.210 53.214 52.037 -0.054 0.000 0.635 427 A CB -0.843 18.133 19.000 -0.040 0.000 0.810 427 A HN 0.528 nan 8.150 nan 0.000 0.445 428 S N 0.000 115.666 115.700 -0.056 0.000 2.498 428 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 428 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 428 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 428 S HN 0.000 nan 8.310 nan 0.000 0.517