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 3map_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKISGGSVVE MQGDEMTRII WELIKEKLIF PYVELDLHSY DLGIENRDAT DATA SEQUENCE NDQVTKDAAE AIKKHNVGVK CATITPDEKR VEEFKLKQMW KSPNGTIRNI DATA SEQUENCE LGGTVFREAI ICKNIPRLVS GWVKPIIIGH HAXXXXXRAT DFVVPGPGKV DATA SEQUENCE EITYTPSDGT QKVTYLVHNF EEGGGVAMGM YNQDKSIEDF AHSSFQMALS DATA SEQUENCE KGWPLYLSTK NTILKKYDGR FKDIFQEIYD KQYKSQFEAQ KIWYEHRLID DATA SEQUENCE DMVAQAMKSE GGFIWACKNY XXXXXXXXVA QGYGSLGMMT SVLVCPDGKT DATA SEQUENCE VEAEAAHGTV TRHYRMYQKG QETSTNPIAS IFAWTRGLAH RAKLDNNKEL DATA SEQUENCE AFFANALEEV SIETIEAGFM TKDLAACIKG LPNVQRSDYL NTFEFMDKLG DATA SEQUENCE ENLKIKLAQA K 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 3 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 4 K N 3.510 123.885 120.400 -0.042 0.000 2.485 4 K HA 0.156 4.475 4.320 -0.002 0.000 0.277 4 K C 0.308 176.880 176.600 -0.047 0.000 0.990 4 K CA 0.120 56.373 56.287 -0.056 0.000 0.994 4 K CB 0.162 32.604 32.500 -0.097 0.000 0.906 4 K HN 0.304 nan 8.250 nan 0.000 0.488 5 I N -1.457 119.080 120.570 -0.055 0.000 2.396 5 I HA 0.141 4.310 4.170 -0.002 0.000 0.292 5 I C 0.185 176.274 176.117 -0.047 0.000 0.999 5 I CA -0.414 60.863 61.300 -0.039 0.000 1.310 5 I CB 1.729 39.721 38.000 -0.015 0.000 1.404 5 I HN 0.334 nan 8.210 nan 0.000 0.496 6 S N 4.284 119.969 115.700 -0.025 0.000 2.465 6 S HA 0.235 4.703 4.470 -0.002 0.000 0.307 6 S C 1.242 175.841 174.600 -0.001 0.000 1.187 6 S CA 0.182 58.371 58.200 -0.019 0.000 1.141 6 S CB -0.055 63.138 63.200 -0.011 0.000 1.108 6 S HN 0.929 nan 8.310 nan 0.000 0.525 7 G N 3.296 112.096 108.800 0.001 0.000 2.430 7 G HA2 0.447 4.406 3.960 -0.002 0.000 0.216 7 G HA3 0.447 4.406 3.960 -0.002 0.000 0.216 7 G C 0.862 175.796 174.900 0.057 0.000 1.146 7 G CA 0.368 45.491 45.100 0.037 0.000 0.793 7 G HN 1.374 nan 8.290 nan 0.000 0.537 8 G N -0.747 108.079 108.800 0.043 0.000 2.631 8 G HA2 0.195 4.154 3.960 -0.002 0.000 0.504 8 G HA3 0.195 4.154 3.960 -0.002 0.000 0.504 8 G C 0.071 175.014 174.900 0.072 0.000 1.306 8 G CA 0.105 45.239 45.100 0.056 0.000 0.897 8 G HN 1.416 nan 8.290 nan 0.000 0.520 9 S N -1.045 114.711 115.700 0.093 0.000 2.505 9 S HA 0.618 5.087 4.470 -0.002 0.000 0.276 9 S C -0.068 174.607 174.600 0.124 0.000 1.274 9 S CA 0.031 58.302 58.200 0.117 0.000 1.053 9 S CB 1.522 64.805 63.200 0.138 0.000 0.919 9 S HN 1.726 nan 8.310 nan 0.000 0.490 10 V N 4.419 124.442 119.914 0.182 0.000 2.577 10 V HA 0.325 4.444 4.120 -0.002 0.000 0.303 10 V C -0.336 175.897 176.094 0.231 0.000 1.042 10 V CA -0.900 61.508 62.300 0.180 0.000 0.872 10 V CB 2.093 34.034 31.823 0.195 0.000 0.998 10 V HN 0.853 nan 8.190 nan 0.000 0.423 11 V N 4.719 124.739 119.914 0.177 0.000 2.387 11 V HA 0.228 4.346 4.120 -0.002 0.000 0.260 11 V C 0.466 176.668 176.094 0.179 0.000 1.054 11 V CA -0.004 62.435 62.300 0.231 0.000 0.967 11 V CB 0.790 32.703 31.823 0.149 0.000 1.036 11 V HN 0.881 nan 8.190 nan 0.000 0.481 12 E N 5.381 125.741 120.200 0.266 0.000 2.231 12 E HA 0.528 4.877 4.350 -0.002 0.000 0.277 12 E C -1.071 175.694 176.600 0.274 0.000 0.999 12 E CA -0.757 55.792 56.400 0.250 0.000 0.827 12 E CB 1.428 31.382 29.700 0.424 0.000 1.101 12 E HN 0.592 nan 8.360 nan 0.000 0.393 13 M N 3.600 123.284 119.600 0.141 0.000 2.053 13 M HA 0.203 4.681 4.480 -0.002 0.000 0.297 13 M C -0.783 175.372 176.300 -0.241 0.000 0.921 13 M CA -0.496 54.804 55.300 -0.001 0.000 0.918 13 M CB 1.904 34.440 32.600 -0.106 0.000 1.499 13 M HN 0.363 nan 8.290 nan 0.000 0.422 14 Q N 0.937 120.670 119.800 -0.112 0.000 2.395 14 Q HA 0.453 4.792 4.340 -0.002 0.000 0.271 14 Q C 0.663 176.438 176.000 -0.375 0.000 1.026 14 Q CA 0.682 56.316 55.803 -0.281 0.000 0.900 14 Q CB 0.820 29.554 28.738 -0.008 0.000 1.266 14 Q HN 0.837 nan 8.270 nan 0.000 0.430 15 G N 0.895 109.417 108.800 -0.464 0.000 3.135 15 G HA2 0.380 4.339 3.960 -0.002 0.000 0.159 15 G HA3 0.380 4.339 3.960 -0.002 0.000 0.159 15 G C -0.946 173.808 174.900 -0.244 0.000 1.244 15 G CA -0.451 44.430 45.100 -0.365 0.000 0.965 15 G HN 0.552 nan 8.290 nan 0.000 0.599 16 D N -0.370 119.892 120.400 -0.229 0.000 2.423 16 D HA 0.386 5.025 4.640 -0.002 0.000 0.235 16 D C 0.142 176.271 176.300 -0.286 0.000 1.011 16 D CA -0.189 53.672 54.000 -0.232 0.000 0.963 16 D CB 2.220 42.884 40.800 -0.226 0.000 1.349 16 D HN 0.600 nan 8.370 nan 0.000 0.508 17 E N -0.488 119.397 120.200 -0.525 0.000 3.500 17 E HA -0.356 3.993 4.350 -0.002 0.000 0.337 17 E C 1.082 177.377 176.600 -0.508 0.000 1.533 17 E CA 0.818 56.530 56.400 -1.147 0.000 1.949 17 E CB -0.783 28.502 29.700 -0.691 0.000 1.853 17 E HN 0.348 nan 8.360 nan 0.000 0.459 18 M N 1.210 120.737 119.600 -0.121 0.000 2.082 18 M HA -0.157 4.322 4.480 -0.002 0.000 0.258 18 M C 2.497 178.815 176.300 0.031 0.000 1.069 18 M CA 3.107 58.473 55.300 0.111 0.000 1.102 18 M CB -0.889 31.819 32.600 0.179 0.000 1.336 18 M HN 0.651 nan 8.290 nan 0.000 0.404 19 T N -2.294 112.277 114.554 0.030 0.000 2.881 19 T HA -0.181 4.167 4.350 -0.002 0.000 0.270 19 T C 1.918 176.687 174.700 0.114 0.000 1.068 19 T CA 1.522 63.682 62.100 0.099 0.000 1.131 19 T CB -0.621 68.299 68.868 0.086 0.000 0.871 19 T HN 0.525 nan 8.240 nan 0.000 0.479 20 R N 0.729 121.233 120.500 0.006 0.000 2.081 20 R HA -0.046 4.293 4.340 -0.002 0.000 0.235 20 R C 2.176 178.558 176.300 0.137 0.000 1.131 20 R CA 1.365 57.492 56.100 0.045 0.000 0.960 20 R CB -0.402 29.874 30.300 -0.040 0.000 0.856 20 R HN 0.327 nan 8.270 nan 0.000 0.436 21 I N 0.810 121.421 120.570 0.068 0.000 2.113 21 I HA -0.245 3.924 4.170 -0.002 0.000 0.238 21 I C 2.295 178.434 176.117 0.036 0.000 1.070 21 I CA 1.312 62.629 61.300 0.029 0.000 1.332 21 I CB -1.084 36.819 38.000 -0.162 0.000 1.044 21 I HN 0.181 nan 8.210 nan 0.000 0.402 22 I N -0.026 120.558 120.570 0.023 0.000 2.264 22 I HA -0.312 3.857 4.170 -0.002 0.000 0.248 22 I C 2.534 178.728 176.117 0.129 0.000 1.111 22 I CA 1.374 62.695 61.300 0.035 0.000 1.382 22 I CB -0.518 37.530 38.000 0.081 0.000 1.060 22 I HN 0.379 nan 8.210 nan 0.000 0.418 23 W N 1.584 122.900 121.300 0.026 0.000 2.355 23 W HA -0.189 4.469 4.660 -0.003 0.000 0.309 23 W C 2.159 178.673 176.519 -0.009 0.000 1.206 23 W CA 1.426 58.822 57.345 0.087 0.000 1.284 23 W CB 0.025 29.566 29.460 0.135 0.000 1.145 23 W HN 0.131 nan 8.180 nan 0.000 0.502 24 E N 0.604 120.918 120.200 0.189 0.000 2.150 24 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 24 E C 2.296 178.835 176.600 -0.102 0.000 0.985 24 E CA 0.974 57.395 56.400 0.035 0.000 0.814 24 E CB -0.880 28.894 29.700 0.124 0.000 0.752 24 E HN 0.415 nan 8.360 nan 0.000 0.466 25 L N 0.430 121.618 121.223 -0.058 0.000 2.017 25 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 25 L C 2.553 179.299 176.870 -0.207 0.000 1.073 25 L CA 0.988 55.778 54.840 -0.084 0.000 0.745 25 L CB -0.422 41.604 42.059 -0.055 0.000 0.894 25 L HN 0.089 nan 8.230 nan 0.000 0.432 26 I N -0.212 120.183 120.570 -0.292 0.000 2.179 26 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 26 I C 2.551 178.229 176.117 -0.732 0.000 1.088 26 I CA 1.396 62.419 61.300 -0.462 0.000 1.357 26 I CB -0.171 37.505 38.000 -0.540 0.000 1.051 26 I HN 0.168 nan 8.210 nan 0.000 0.409 27 K N 0.445 120.262 120.400 -0.971 0.000 1.985 27 K HA -0.223 4.096 4.320 -0.002 0.000 0.210 27 K C 2.190 178.226 176.600 -0.940 0.000 1.047 27 K CA 1.466 56.912 56.287 -1.401 0.000 0.932 27 K CB -0.222 31.350 32.500 -1.546 0.000 0.716 27 K HN 0.190 nan 8.250 nan 0.000 0.439 28 E N 0.824 120.721 120.200 -0.505 0.000 2.110 28 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 28 E C 1.431 177.944 176.600 -0.145 0.000 0.988 28 E CA 1.428 57.704 56.400 -0.207 0.000 0.804 28 E CB 0.241 29.891 29.700 -0.082 0.000 0.745 28 E HN 0.223 nan 8.360 nan 0.000 0.458 29 K N -0.887 119.416 120.400 -0.160 0.000 2.313 29 K HA 0.158 4.477 4.320 -0.002 0.000 0.197 29 K C 2.042 178.644 176.600 0.003 0.000 1.061 29 K CA 0.085 56.330 56.287 -0.070 0.000 0.980 29 K CB 0.589 33.056 32.500 -0.054 0.000 0.888 29 K HN 0.079 nan 8.250 nan 0.000 0.502 30 L N -0.512 120.666 121.223 -0.076 0.000 2.547 30 L HA 0.135 4.474 4.340 -0.002 0.000 0.218 30 L C 1.499 178.502 176.870 0.222 0.000 1.048 30 L CA 0.137 55.003 54.840 0.045 0.000 0.859 30 L CB 0.178 42.157 42.059 -0.132 0.000 1.128 30 L HN -0.016 nan 8.230 nan 0.000 0.483 31 I N -0.785 119.720 120.570 -0.108 0.000 2.726 31 I HA -0.006 4.162 4.170 -0.002 0.000 0.243 31 I C 2.114 178.232 176.117 0.002 0.000 1.082 31 I CA 1.239 62.482 61.300 -0.095 0.000 1.447 31 I CB -0.388 37.258 38.000 -0.589 0.000 1.250 31 I HN -0.034 nan 8.210 nan 0.000 0.453 32 F N 1.022 120.833 119.950 -0.232 0.000 2.126 32 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 32 F C -0.245 175.407 175.800 -0.246 0.000 1.096 32 F CA 0.763 58.635 58.000 -0.214 0.000 1.255 32 F CB -1.794 37.094 39.000 -0.185 0.000 0.997 32 F HN 0.115 nan 8.300 nan 0.000 0.479 33 P HA -0.183 nan 4.420 nan 0.000 0.220 33 P C 0.238 177.149 177.300 -0.649 0.000 1.144 33 P CA 1.766 64.581 63.100 -0.475 0.000 0.800 33 P CB -0.222 31.010 31.700 -0.780 0.000 0.772 34 Y N -3.273 116.947 120.300 -0.134 0.000 2.423 34 Y HA 0.239 4.788 4.550 -0.002 0.000 0.257 34 Y C 0.641 176.318 175.900 -0.371 0.000 1.087 34 Y CA -0.241 57.714 58.100 -0.242 0.000 1.258 34 Y CB 0.711 39.005 38.460 -0.277 0.000 1.237 34 Y HN -0.370 nan 8.280 nan 0.000 0.517 35 V N 1.311 121.090 119.914 -0.224 0.000 2.577 35 V HA 0.328 4.447 4.120 -0.002 0.000 0.303 35 V C -0.696 175.333 176.094 -0.108 0.000 1.042 35 V CA -1.135 61.037 62.300 -0.214 0.000 0.872 35 V CB 2.125 33.765 31.823 -0.305 0.000 0.998 35 V HN -0.045 nan 8.190 nan 0.000 0.423 36 E N 4.943 125.080 120.200 -0.104 0.000 2.081 36 E HA 0.530 4.879 4.350 -0.002 0.000 0.276 36 E C -1.026 175.532 176.600 -0.071 0.000 0.950 36 E CA -0.230 56.101 56.400 -0.116 0.000 0.776 36 E CB 1.911 31.545 29.700 -0.109 0.000 1.094 36 E HN 0.513 nan 8.360 nan 0.000 0.402 37 L N 2.161 123.344 121.223 -0.067 0.000 2.325 37 L HA 0.319 4.658 4.340 -0.002 0.000 0.278 37 L C 0.314 177.147 176.870 -0.061 0.000 1.023 37 L CA -0.958 53.880 54.840 -0.003 0.000 0.811 37 L CB 1.270 43.398 42.059 0.116 0.000 1.249 37 L HN 0.169 nan 8.230 nan 0.000 0.431 38 D N 4.085 124.453 120.400 -0.052 0.000 2.541 38 D HA 0.119 4.758 4.640 -0.002 0.000 0.231 38 D C 0.024 176.188 176.300 -0.227 0.000 1.163 38 D CA 0.367 54.284 54.000 -0.138 0.000 1.077 38 D CB 0.278 41.032 40.800 -0.078 0.000 1.110 38 D HN 0.303 nan 8.370 nan 0.000 0.499 39 L N 2.003 123.114 121.223 -0.187 0.000 2.418 39 L HA 0.020 4.359 4.340 -0.002 0.000 0.274 39 L C 0.240 176.961 176.870 -0.248 0.000 1.135 39 L CA -0.224 54.569 54.840 -0.079 0.000 0.870 39 L CB 0.255 42.337 42.059 0.038 0.000 1.154 39 L HN 0.262 nan 8.230 nan 0.000 0.462 40 H N 1.813 120.902 119.070 0.032 0.000 2.565 40 H HA 0.200 4.754 4.556 -0.002 0.000 0.231 40 H C 0.051 175.465 175.328 0.145 0.000 1.692 40 H CA -0.331 55.758 56.048 0.068 0.000 1.269 40 H CB 0.203 30.078 29.762 0.188 0.000 1.615 40 H HN 0.416 nan 8.280 nan 0.000 0.554 41 S N 1.852 117.594 115.700 0.069 0.000 2.510 41 S HA 0.146 4.614 4.470 -0.002 0.000 0.279 41 S C -0.478 174.053 174.600 -0.115 0.000 1.284 41 S CA -0.134 58.136 58.200 0.117 0.000 1.059 41 S CB 0.110 63.382 63.200 0.120 0.000 0.901 41 S HN 0.414 nan 8.310 nan 0.000 0.491 42 Y N 0.986 121.339 120.300 0.089 0.000 2.350 42 Y HA 0.261 4.810 4.550 -0.002 0.000 0.338 42 Y C 0.072 175.971 175.900 -0.001 0.000 0.961 42 Y CA -1.219 56.901 58.100 0.033 0.000 1.100 42 Y CB 1.166 39.634 38.460 0.013 0.000 1.179 42 Y HN 0.473 nan 8.280 nan 0.000 0.454 43 D N 4.307 124.754 120.400 0.079 0.000 2.422 43 D HA 0.157 4.796 4.640 -0.002 0.000 0.227 43 D C 0.163 176.446 176.300 -0.027 0.000 1.190 43 D CA 0.262 54.272 54.000 0.016 0.000 0.905 43 D CB 0.548 41.346 40.800 -0.002 0.000 1.034 43 D HN 0.627 nan 8.370 nan 0.000 0.507 44 L N 2.845 124.027 121.223 -0.069 0.000 2.688 44 L HA 0.257 4.595 4.340 -0.002 0.000 0.234 44 L C 1.417 178.187 176.870 -0.167 0.000 1.192 44 L CA -0.461 54.304 54.840 -0.124 0.000 0.984 44 L CB -0.220 41.752 42.059 -0.146 0.000 1.232 44 L HN 0.312 nan 8.230 nan 0.000 0.465 45 G N 0.147 108.858 108.800 -0.149 0.000 2.414 45 G HA2 0.035 3.994 3.960 -0.002 0.000 0.236 45 G HA3 0.035 3.994 3.960 -0.002 0.000 0.236 45 G C 0.934 175.699 174.900 -0.226 0.000 1.293 45 G CA -0.345 44.650 45.100 -0.175 0.000 0.869 45 G HN 0.125 nan 8.290 nan 0.000 0.556 46 I N 1.167 121.539 120.570 -0.329 0.000 2.264 46 I HA -0.149 4.019 4.170 -0.002 0.000 0.248 46 I C 2.369 178.283 176.117 -0.338 0.000 1.111 46 I CA 1.721 62.766 61.300 -0.424 0.000 1.382 46 I CB -0.199 37.306 38.000 -0.825 0.000 1.060 46 I HN 0.681 nan 8.210 nan 0.000 0.418 47 E N 0.123 120.155 120.200 -0.279 0.000 2.051 47 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 47 E C 2.077 178.621 176.600 -0.092 0.000 0.991 47 E CA 1.580 57.920 56.400 -0.100 0.000 0.799 47 E CB -0.468 29.232 29.700 -0.001 0.000 0.748 47 E HN 0.534 nan 8.360 nan 0.000 0.449 48 N N 0.435 119.068 118.700 -0.112 0.000 2.188 48 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 48 N C 1.573 176.976 175.510 -0.179 0.000 1.018 48 N CA 1.091 54.077 53.050 -0.106 0.000 0.858 48 N CB 0.126 38.565 38.487 -0.080 0.000 0.989 48 N HN -0.003 nan 8.380 nan 0.000 0.426 49 R N -0.162 120.187 120.500 -0.251 0.000 2.073 49 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 49 R C 1.626 177.527 176.300 -0.666 0.000 1.134 49 R CA 1.643 57.491 56.100 -0.420 0.000 0.952 49 R CB -0.453 29.599 30.300 -0.413 0.000 0.850 49 R HN 0.364 nan 8.270 nan 0.000 0.433 50 D N 0.229 120.357 120.400 -0.453 0.000 2.087 50 D HA -0.174 4.464 4.640 -0.002 0.000 0.192 50 D C 1.804 178.035 176.300 -0.114 0.000 0.993 50 D CA 1.887 55.786 54.000 -0.167 0.000 0.828 50 D CB -0.092 40.831 40.800 0.205 0.000 0.968 50 D HN 0.239 nan 8.370 nan 0.000 0.448 51 A N -0.692 122.082 122.820 -0.076 0.000 1.948 51 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 51 A C 2.199 179.739 177.584 -0.073 0.000 1.177 51 A CA 2.606 54.623 52.037 -0.034 0.000 0.636 51 A CB -1.056 17.930 19.000 -0.023 0.000 0.815 51 A HN 0.482 nan 8.150 nan 0.000 0.449 52 T N -3.970 110.488 114.554 -0.161 0.000 3.145 52 T HA 0.163 4.512 4.350 -0.002 0.000 0.255 52 T C 0.280 174.835 174.700 -0.241 0.000 1.039 52 T CA 0.166 62.175 62.100 -0.152 0.000 0.928 52 T CB -0.453 68.337 68.868 -0.130 0.000 1.029 52 T HN 0.421 nan 8.240 nan 0.000 0.554 53 N N 2.443 120.911 118.700 -0.386 0.000 2.705 53 N HA -0.193 4.545 4.740 -0.002 0.000 0.255 53 N C 0.041 175.089 175.510 -0.771 0.000 1.008 53 N CA 1.249 53.918 53.050 -0.636 0.000 0.742 53 N CB -1.625 36.828 38.487 -0.058 0.000 0.906 53 N HN 0.681 nan 8.380 nan 0.000 0.541 54 D N -1.385 118.434 120.400 -0.968 0.000 3.018 54 D HA -0.244 4.395 4.640 -0.002 0.000 0.224 54 D C 1.201 177.335 176.300 -0.277 0.000 1.185 54 D CA 1.754 55.399 54.000 -0.592 0.000 0.858 54 D CB -0.308 40.213 40.800 -0.464 0.000 1.112 54 D HN 0.560 nan 8.370 nan 0.000 0.415 55 Q N -0.051 119.615 119.800 -0.225 0.000 2.119 55 Q HA 0.001 4.339 4.340 -0.002 0.000 0.201 55 Q C 2.083 178.041 176.000 -0.069 0.000 0.972 55 Q CA 1.751 57.490 55.803 -0.107 0.000 0.847 55 Q CB -0.400 28.296 28.738 -0.070 0.000 0.903 55 Q HN 0.443 nan 8.270 nan 0.000 0.433 56 V N -0.115 119.754 119.914 -0.075 0.000 2.392 56 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 56 V C 1.684 177.755 176.094 -0.038 0.000 1.059 56 V CA 2.548 64.858 62.300 0.017 0.000 1.051 56 V CB -0.636 31.193 31.823 0.011 0.000 0.658 56 V HN 0.529 nan 8.190 nan 0.000 0.455 57 T N 0.073 114.560 114.554 -0.111 0.000 2.746 57 T HA -0.187 4.161 4.350 -0.002 0.000 0.267 57 T C 1.818 176.435 174.700 -0.138 0.000 1.039 57 T CA 1.962 63.983 62.100 -0.130 0.000 1.142 57 T CB -0.228 68.562 68.868 -0.131 0.000 0.866 57 T HN 0.561 nan 8.240 nan 0.000 0.444 58 K N 0.871 121.205 120.400 -0.110 0.000 2.097 58 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 58 K C 2.059 178.583 176.600 -0.127 0.000 1.050 58 K CA 1.273 57.502 56.287 -0.097 0.000 0.938 58 K CB -0.113 32.352 32.500 -0.059 0.000 0.718 58 K HN 0.209 nan 8.250 nan 0.000 0.442 59 D N 1.049 121.379 120.400 -0.116 0.000 2.117 59 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 59 D C 1.916 177.904 176.300 -0.521 0.000 0.987 59 D CA 1.385 55.306 54.000 -0.131 0.000 0.829 59 D CB -0.270 40.604 40.800 0.124 0.000 0.961 59 D HN 0.195 nan 8.370 nan 0.000 0.460 60 A N 1.050 123.421 122.820 -0.748 0.000 1.908 60 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 60 A C 2.312 179.600 177.584 -0.494 0.000 1.181 60 A CA 2.418 53.842 52.037 -1.022 0.000 0.627 60 A CB -0.813 17.861 19.000 -0.543 0.000 0.818 60 A HN 0.241 nan 8.150 nan 0.000 0.445 61 A N -0.019 122.622 122.820 -0.298 0.000 1.877 61 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 61 A C 2.091 179.576 177.584 -0.165 0.000 1.186 61 A CA 1.875 53.801 52.037 -0.185 0.000 0.620 61 A CB -0.662 18.260 19.000 -0.130 0.000 0.822 61 A HN 0.715 nan 8.150 nan 0.000 0.443 62 E N 0.334 120.435 120.200 -0.166 0.000 2.097 62 E HA -0.204 4.144 4.350 -0.002 0.000 0.196 62 E C 2.054 178.566 176.600 -0.146 0.000 1.000 62 E CA 1.498 57.822 56.400 -0.127 0.000 0.804 62 E CB -0.338 29.306 29.700 -0.093 0.000 0.740 62 E HN 0.489 nan 8.360 nan 0.000 0.454 63 A N 1.413 124.113 122.820 -0.200 0.000 1.873 63 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 63 A C 2.292 179.831 177.584 -0.075 0.000 1.186 63 A CA 1.444 53.413 52.037 -0.114 0.000 0.616 63 A CB -0.667 18.254 19.000 -0.132 0.000 0.823 63 A HN 0.353 nan 8.150 nan 0.000 0.442 64 I N -0.252 120.257 120.570 -0.101 0.000 2.208 64 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 64 I C 2.519 178.606 176.117 -0.050 0.000 1.097 64 I CA 1.984 63.257 61.300 -0.046 0.000 1.363 64 I CB -0.249 37.711 38.000 -0.067 0.000 1.051 64 I HN 0.411 nan 8.210 nan 0.000 0.413 65 K N 1.435 121.786 120.400 -0.083 0.000 2.211 65 K HA -0.216 4.102 4.320 -0.002 0.000 0.203 65 K C 2.196 178.732 176.600 -0.107 0.000 1.050 65 K CA 1.376 57.619 56.287 -0.073 0.000 0.945 65 K CB 0.035 32.493 32.500 -0.070 0.000 0.732 65 K HN 0.178 nan 8.250 nan 0.000 0.451 66 K N -0.596 119.684 120.400 -0.199 0.000 2.098 66 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 66 K C 1.280 177.641 176.600 -0.397 0.000 1.051 66 K CA 0.950 57.028 56.287 -0.349 0.000 0.957 66 K CB 0.143 32.312 32.500 -0.552 0.000 0.738 66 K HN 0.322 nan 8.250 nan 0.000 0.447 67 H N 0.433 119.450 119.070 -0.088 0.000 2.586 67 H HA 0.167 4.722 4.556 -0.002 0.000 0.273 67 H C 0.077 175.409 175.328 0.005 0.000 0.997 67 H CA 0.207 56.215 56.048 -0.067 0.000 1.177 67 H CB 0.515 30.186 29.762 -0.152 0.000 1.471 67 H HN 0.332 nan 8.280 nan 0.000 0.538 68 N N 0.120 118.868 118.700 0.081 0.000 2.857 68 N HA -0.166 4.573 4.740 -0.002 0.000 0.242 68 N C -0.339 175.267 175.510 0.159 0.000 0.983 68 N CA 0.921 54.040 53.050 0.114 0.000 0.934 68 N CB -1.286 37.286 38.487 0.141 0.000 1.115 68 N HN 0.105 nan 8.380 nan 0.000 0.593 69 V N -0.194 119.807 119.914 0.144 0.000 2.569 69 V HA 0.751 4.870 4.120 -0.002 0.000 0.301 69 V C 0.415 176.550 176.094 0.069 0.000 1.044 69 V CA -0.521 61.857 62.300 0.130 0.000 0.874 69 V CB 1.981 33.914 31.823 0.184 0.000 1.002 69 V HN 0.246 nan 8.190 nan 0.000 0.424 70 G N 2.704 111.512 108.800 0.012 0.000 2.544 70 G HA2 0.616 4.574 3.960 -0.002 0.000 0.313 70 G HA3 0.616 4.574 3.960 -0.002 0.000 0.313 70 G C -0.718 174.142 174.900 -0.066 0.000 1.316 70 G CA -0.625 44.463 45.100 -0.021 0.000 0.944 70 G HN 1.065 nan 8.290 nan 0.000 0.489 71 V N 0.385 120.224 119.914 -0.125 0.000 2.277 71 V HA 0.634 4.753 4.120 -0.002 0.000 0.269 71 V C -0.071 176.016 176.094 -0.012 0.000 1.036 71 V CA -1.209 60.961 62.300 -0.216 0.000 0.821 71 V CB 0.780 32.110 31.823 -0.822 0.000 1.052 71 V HN 0.628 nan 8.190 nan 0.000 0.462 72 K N 4.751 125.118 120.400 -0.056 0.000 2.183 72 K HA 0.535 4.854 4.320 -0.002 0.000 0.274 72 K C -0.309 175.894 176.600 -0.661 0.000 1.009 72 K CA -0.489 55.632 56.287 -0.277 0.000 0.888 72 K CB 1.401 33.775 32.500 -0.211 0.000 1.078 72 K HN 0.908 nan 8.250 nan 0.000 0.459 73 C N 3.685 122.162 119.300 -1.372 0.000 2.534 73 C HA 0.551 5.010 4.460 -0.002 0.000 0.385 73 C C 0.558 175.174 174.990 -0.623 0.000 1.264 73 C CA -0.536 57.593 59.018 -1.481 0.000 2.342 73 C CB -0.315 26.283 27.740 -1.903 0.000 2.564 73 C HN 0.921 nan 8.230 nan 0.000 0.603 74 A N 4.200 126.786 122.820 -0.390 0.000 2.546 74 A HA 0.473 4.792 4.320 -0.002 0.000 0.243 74 A C 0.561 178.000 177.584 -0.242 0.000 1.063 74 A CA 0.751 52.632 52.037 -0.259 0.000 0.757 74 A CB -0.165 18.728 19.000 -0.177 0.000 0.991 74 A HN 1.193 nan 8.150 nan 0.000 0.503 75 T N 0.844 115.277 114.554 -0.201 0.000 2.841 75 T HA 0.592 4.941 4.350 -0.002 0.000 0.283 75 T C -0.091 174.532 174.700 -0.128 0.000 1.000 75 T CA -0.607 61.383 62.100 -0.183 0.000 0.977 75 T CB 0.743 69.500 68.868 -0.185 0.000 0.979 75 T HN 0.433 nan 8.240 nan 0.000 0.446 76 I N 3.173 123.669 120.570 -0.124 0.000 2.845 76 I HA -0.005 4.164 4.170 -0.002 0.000 0.290 76 I C 0.661 176.750 176.117 -0.047 0.000 1.202 76 I CA 0.465 61.724 61.300 -0.068 0.000 1.406 76 I CB 0.108 38.061 38.000 -0.078 0.000 1.383 76 I HN 0.701 nan 8.210 nan 0.000 0.549 77 T N 8.555 123.098 114.554 -0.017 0.000 2.729 77 T HA 0.240 4.588 4.350 -0.002 0.000 0.296 77 T C -2.179 172.542 174.700 0.036 0.000 0.928 77 T CA -1.103 60.999 62.100 0.003 0.000 1.045 77 T CB 0.563 69.425 68.868 -0.009 0.000 0.902 77 T HN 0.307 nan 8.240 nan 0.000 0.500 78 P HA 0.191 nan 4.420 nan 0.000 0.267 78 P C -0.487 176.842 177.300 0.048 0.000 1.205 78 P CA -0.298 62.852 63.100 0.084 0.000 0.765 78 P CB 0.526 32.291 31.700 0.108 0.000 0.828 79 D N 0.142 120.574 120.400 0.053 0.000 2.624 79 D HA 0.178 4.817 4.640 -0.002 0.000 0.257 79 D C 1.087 177.401 176.300 0.024 0.000 1.167 79 D CA -0.580 53.436 54.000 0.027 0.000 1.086 79 D CB 0.179 40.994 40.800 0.025 0.000 1.210 79 D HN 0.286 nan 8.370 nan 0.000 0.631 80 E N -0.426 119.780 120.200 0.011 0.000 2.051 80 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 80 E C 1.619 178.230 176.600 0.018 0.000 0.991 80 E CA 1.067 57.471 56.400 0.005 0.000 0.799 80 E CB 0.058 29.756 29.700 -0.003 0.000 0.748 80 E HN 0.336 nan 8.360 nan 0.000 0.449 81 K N 0.022 120.437 120.400 0.024 0.000 2.097 81 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 81 K C 2.264 178.892 176.600 0.045 0.000 1.049 81 K CA 0.779 57.080 56.287 0.024 0.000 0.933 81 K CB -0.021 32.494 32.500 0.024 0.000 0.717 81 K HN 0.002 nan 8.250 nan 0.000 0.442 82 R N 0.833 121.391 120.500 0.097 0.000 2.070 82 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 82 R C 2.422 178.857 176.300 0.224 0.000 1.138 82 R CA 0.971 57.198 56.100 0.213 0.000 0.936 82 R CB -1.267 29.178 30.300 0.241 0.000 0.839 82 R HN 0.039 nan 8.270 nan 0.000 0.429 83 V N 1.702 121.698 119.914 0.137 0.000 2.278 83 V HA -0.301 3.817 4.120 -0.002 0.000 0.251 83 V C 2.484 178.627 176.094 0.081 0.000 1.062 83 V CA 2.355 64.714 62.300 0.098 0.000 1.038 83 V CB -0.579 31.250 31.823 0.010 0.000 0.646 83 V HN 0.357 nan 8.190 nan 0.000 0.447 84 E N 0.604 120.829 120.200 0.041 0.000 2.031 84 E HA -0.273 4.076 4.350 -0.002 0.000 0.193 84 E C 2.239 178.833 176.600 -0.010 0.000 0.994 84 E CA 2.089 58.497 56.400 0.013 0.000 0.800 84 E CB -0.418 29.281 29.700 -0.003 0.000 0.752 84 E HN 0.698 nan 8.360 nan 0.000 0.447 85 E N -0.934 119.233 120.200 -0.054 0.000 2.038 85 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 85 E C 1.249 177.671 176.600 -0.297 0.000 1.000 85 E CA 1.401 57.662 56.400 -0.231 0.000 0.803 85 E CB -0.281 29.175 29.700 -0.407 0.000 0.750 85 E HN 0.428 nan 8.360 nan 0.000 0.448 86 F N 0.414 120.401 119.950 0.062 0.000 2.692 86 F HA 0.289 4.815 4.527 -0.003 0.000 0.303 86 F C 0.273 176.116 175.800 0.073 0.000 1.114 86 F CA -0.073 57.971 58.000 0.074 0.000 1.361 86 F CB 0.294 39.347 39.000 0.089 0.000 1.063 86 F HN -0.130 nan 8.300 nan 0.000 0.550 87 K N 1.210 121.708 120.400 0.163 0.000 3.071 87 K HA -0.213 4.106 4.320 -0.002 0.000 0.262 87 K C -0.195 176.494 176.600 0.148 0.000 0.977 87 K CA 0.008 56.365 56.287 0.118 0.000 0.721 87 K CB -1.679 30.876 32.500 0.091 0.000 1.293 87 K HN 0.368 nan 8.250 nan 0.000 0.475 88 L N 0.659 121.991 121.223 0.181 0.000 2.506 88 L HA -0.080 4.258 4.340 -0.002 0.000 0.281 88 L C 1.709 178.624 176.870 0.075 0.000 1.228 88 L CA 0.386 55.339 54.840 0.190 0.000 0.850 88 L CB 0.259 42.418 42.059 0.166 0.000 1.110 88 L HN 0.199 nan 8.230 nan 0.000 0.496 89 K N 1.156 121.629 120.400 0.121 0.000 2.366 89 K HA -0.016 4.303 4.320 -0.002 0.000 0.198 89 K C 0.392 176.854 176.600 -0.229 0.000 1.044 89 K CA 0.628 56.931 56.287 0.027 0.000 0.973 89 K CB 0.193 32.807 32.500 0.189 0.000 0.767 89 K HN 0.534 nan 8.250 nan 0.000 0.475 90 Q N -0.338 119.130 119.800 -0.553 0.000 2.702 90 Q HA 0.207 4.546 4.340 -0.002 0.000 0.289 90 Q C -1.731 173.718 176.000 -0.918 0.000 0.923 90 Q CA -0.499 54.805 55.803 -0.832 0.000 0.787 90 Q CB 1.569 29.527 28.738 -1.299 0.000 1.476 90 Q HN 0.035 nan 8.270 nan 0.000 0.402 91 M N 3.130 122.390 119.600 -0.567 0.000 2.725 91 M HA 0.273 4.752 4.480 -0.002 0.000 0.322 91 M C -1.413 174.709 176.300 -0.297 0.000 1.393 91 M CA -0.316 54.779 55.300 -0.342 0.000 1.452 91 M CB 0.103 32.604 32.600 -0.164 0.000 1.242 91 M HN 0.422 nan 8.290 nan 0.000 0.487 92 W N 4.331 125.624 121.300 -0.012 0.000 2.193 92 W HA 0.097 4.756 4.660 -0.003 0.000 0.338 92 W C 0.575 177.076 176.519 -0.030 0.000 1.310 92 W CA -0.627 56.703 57.345 -0.024 0.000 1.243 92 W CB 0.103 29.541 29.460 -0.036 0.000 1.165 92 W HN 0.367 nan 8.180 nan 0.000 0.566 93 K N 1.637 122.164 120.400 0.212 0.000 2.336 93 K HA 0.075 4.394 4.320 -0.002 0.000 0.262 93 K C 0.387 177.031 176.600 0.074 0.000 0.992 93 K CA -0.353 55.992 56.287 0.097 0.000 0.927 93 K CB 0.319 32.859 32.500 0.068 0.000 0.956 93 K HN 0.334 nan 8.250 nan 0.000 0.495 94 S N 2.793 118.508 115.700 0.024 0.000 2.596 94 S HA 0.014 4.483 4.470 -0.002 0.000 0.298 94 S C -1.379 173.207 174.600 -0.023 0.000 1.255 94 S CA -1.206 56.989 58.200 -0.007 0.000 1.083 94 S CB 0.169 63.352 63.200 -0.029 0.000 0.837 94 S HN 0.374 nan 8.310 nan 0.000 0.499 95 P HA -0.157 nan 4.420 nan 0.000 0.215 95 P C 1.132 178.386 177.300 -0.078 0.000 1.153 95 P CA 1.233 64.292 63.100 -0.068 0.000 0.853 95 P CB -0.131 31.509 31.700 -0.101 0.000 0.788 96 N N 0.298 118.948 118.700 -0.084 0.000 2.037 96 N HA -0.173 4.565 4.740 -0.002 0.000 0.196 96 N C 2.167 177.634 175.510 -0.072 0.000 1.034 96 N CA 2.020 55.019 53.050 -0.085 0.000 0.861 96 N CB -1.321 37.114 38.487 -0.087 0.000 1.039 96 N HN 0.230 nan 8.380 nan 0.000 0.427 97 G N 0.905 109.668 108.800 -0.060 0.000 2.514 97 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.217 97 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.217 97 G C 1.644 176.516 174.900 -0.047 0.000 1.198 97 G CA 1.820 46.889 45.100 -0.052 0.000 0.780 97 G HN 0.294 nan 8.290 nan 0.000 0.565 98 T N 1.951 116.480 114.554 -0.041 0.000 2.622 98 T HA -0.131 4.217 4.350 -0.002 0.000 0.266 98 T C 2.378 177.045 174.700 -0.055 0.000 1.047 98 T CA 1.302 63.378 62.100 -0.040 0.000 1.159 98 T CB -0.205 68.640 68.868 -0.039 0.000 0.863 98 T HN 0.122 nan 8.240 nan 0.000 0.422 99 I N 1.310 121.837 120.570 -0.071 0.000 2.145 99 I HA -0.215 3.954 4.170 -0.002 0.000 0.244 99 I C 2.600 178.678 176.117 -0.064 0.000 1.075 99 I CA 1.626 62.878 61.300 -0.080 0.000 1.332 99 I CB -1.103 36.842 38.000 -0.093 0.000 1.033 99 I HN 0.244 nan 8.210 nan 0.000 0.410 100 R N 1.205 121.668 120.500 -0.061 0.000 2.070 100 R HA -0.153 4.185 4.340 -0.002 0.000 0.233 100 R C 2.136 178.408 176.300 -0.047 0.000 1.137 100 R CA 1.947 58.013 56.100 -0.056 0.000 0.945 100 R CB -0.191 30.069 30.300 -0.066 0.000 0.845 100 R HN 0.491 nan 8.270 nan 0.000 0.430 101 N N 0.249 118.922 118.700 -0.044 0.000 2.036 101 N HA -0.212 4.526 4.740 -0.002 0.000 0.195 101 N C 1.763 177.257 175.510 -0.026 0.000 1.037 101 N CA 1.564 54.595 53.050 -0.032 0.000 0.855 101 N CB -0.193 38.279 38.487 -0.025 0.000 1.033 101 N HN 0.145 nan 8.380 nan 0.000 0.423 102 I N 1.382 121.932 120.570 -0.032 0.000 2.127 102 I HA -0.216 3.953 4.170 -0.002 0.000 0.241 102 I C 2.238 178.338 176.117 -0.028 0.000 1.075 102 I CA 1.412 62.693 61.300 -0.032 0.000 1.334 102 I CB -1.290 36.681 38.000 -0.048 0.000 1.040 102 I HN 0.223 nan 8.210 nan 0.000 0.405 103 L N -0.161 121.042 121.223 -0.033 0.000 2.131 103 L HA 0.124 4.463 4.340 -0.002 0.000 0.206 103 L C 1.393 178.261 176.870 -0.004 0.000 1.087 103 L CA 0.714 55.540 54.840 -0.023 0.000 0.767 103 L CB -0.906 41.135 42.059 -0.030 0.000 0.917 103 L HN 0.480 nan 8.230 nan 0.000 0.441 104 G N -0.478 108.317 108.800 -0.008 0.000 2.877 104 G HA2 0.134 4.093 3.960 -0.002 0.000 0.279 104 G HA3 0.134 4.093 3.960 -0.002 0.000 0.279 104 G C 0.146 175.059 174.900 0.022 0.000 1.431 104 G CA -0.273 44.830 45.100 0.004 0.000 0.883 104 G HN 0.899 nan 8.290 nan 0.000 0.547 105 G N -2.791 106.036 108.800 0.045 0.000 2.479 105 G HA2 0.494 4.452 3.960 -0.002 0.000 0.686 105 G HA3 0.494 4.452 3.960 -0.002 0.000 0.686 105 G C -0.352 174.584 174.900 0.061 0.000 1.295 105 G CA 0.390 45.543 45.100 0.089 0.000 0.922 105 G HN 2.022 nan 8.290 nan 0.000 0.582 106 T N 0.609 115.234 114.554 0.117 0.000 2.767 106 T HA 0.546 4.895 4.350 -0.002 0.000 0.288 106 T C 0.704 175.302 174.700 -0.171 0.000 0.963 106 T CA -0.339 61.738 62.100 -0.037 0.000 1.019 106 T CB 1.594 70.487 68.868 0.041 0.000 0.923 106 T HN 0.932 nan 8.240 nan 0.000 0.468 107 V N 4.233 124.007 119.914 -0.234 0.000 2.555 107 V HA 0.315 4.433 4.120 -0.002 0.000 0.286 107 V C -0.457 175.426 176.094 -0.351 0.000 1.044 107 V CA -0.188 62.016 62.300 -0.161 0.000 1.026 107 V CB -0.140 31.621 31.823 -0.104 0.000 0.981 107 V HN 0.738 nan 8.190 nan 0.000 0.480 108 F N 4.233 124.205 119.950 0.038 0.000 2.445 108 F HA 0.550 5.076 4.527 -0.003 0.000 0.348 108 F C 0.611 176.412 175.800 0.001 0.000 1.125 108 F CA -0.647 57.368 58.000 0.025 0.000 0.983 108 F CB 1.298 40.325 39.000 0.045 0.000 1.198 108 F HN 0.337 nan 8.300 nan 0.000 0.436 109 R N 2.291 122.852 120.500 0.101 0.000 2.297 109 R HA 0.429 4.768 4.340 -0.002 0.000 0.308 109 R C -0.590 175.716 176.300 0.010 0.000 1.029 109 R CA -0.652 55.473 56.100 0.043 0.000 0.929 109 R CB 1.812 32.116 30.300 0.006 0.000 1.046 109 R HN 0.620 nan 8.270 nan 0.000 0.461 110 E N 2.099 122.299 120.200 0.000 0.000 2.283 110 E HA 0.296 4.644 4.350 -0.002 0.000 0.258 110 E C -1.303 175.250 176.600 -0.080 0.000 0.893 110 E CA -0.634 55.736 56.400 -0.050 0.000 0.798 110 E CB 1.602 31.308 29.700 0.010 0.000 1.242 110 E HN 0.742 nan 8.360 nan 0.000 0.414 111 A N 5.207 127.952 122.820 -0.125 0.000 2.438 111 A HA 0.235 4.554 4.320 -0.002 0.000 0.280 111 A C 0.362 177.857 177.584 -0.148 0.000 1.160 111 A CA -0.364 51.601 52.037 -0.120 0.000 0.821 111 A CB -0.667 18.272 19.000 -0.102 0.000 1.101 111 A HN 0.679 nan 8.150 nan 0.000 0.515 112 I N 2.029 122.475 120.570 -0.207 0.000 2.598 112 I HA 0.332 4.501 4.170 -0.002 0.000 0.284 112 I C -0.285 175.730 176.117 -0.170 0.000 1.140 112 I CA 0.048 61.184 61.300 -0.275 0.000 1.420 112 I CB 0.110 37.658 38.000 -0.754 0.000 1.387 112 I HN 0.433 nan 8.210 nan 0.000 0.553 113 I N 7.435 127.954 120.570 -0.084 0.000 2.428 113 I HA 0.302 4.471 4.170 -0.002 0.000 0.289 113 I C -0.471 175.648 176.117 0.004 0.000 1.019 113 I CA 0.301 61.585 61.300 -0.027 0.000 1.351 113 I CB 0.868 38.865 38.000 -0.006 0.000 1.412 113 I HN 0.751 nan 8.210 nan 0.000 0.513 114 C N 6.407 125.716 119.300 0.014 0.000 2.408 114 C HA 0.302 4.760 4.460 -0.002 0.000 0.321 114 C C 1.554 176.568 174.990 0.039 0.000 1.245 114 C CA -0.932 58.107 59.018 0.035 0.000 1.523 114 C CB 1.458 29.218 27.740 0.032 0.000 2.178 114 C HN 0.827 nan 8.230 nan 0.000 0.488 115 K N 1.558 121.986 120.400 0.047 0.000 2.209 115 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 115 K C 1.209 177.828 176.600 0.032 0.000 1.048 115 K CA 1.815 58.127 56.287 0.043 0.000 0.940 115 K CB -0.071 32.457 32.500 0.047 0.000 0.729 115 K HN 0.833 nan 8.250 nan 0.000 0.451 116 N N -0.044 118.675 118.700 0.031 0.000 2.230 116 N HA 0.106 4.845 4.740 -0.002 0.000 0.202 116 N C -0.195 175.322 175.510 0.012 0.000 1.119 116 N CA -0.197 52.865 53.050 0.020 0.000 0.851 116 N CB 0.363 38.863 38.487 0.021 0.000 0.990 116 N HN -0.027 nan 8.380 nan 0.000 0.497 117 I N 1.169 121.747 120.570 0.014 0.000 2.362 117 I HA 0.346 4.515 4.170 -0.002 0.000 0.289 117 I C -2.396 173.726 176.117 0.007 0.000 0.994 117 I CA -2.738 58.564 61.300 0.004 0.000 1.158 117 I CB 1.761 39.760 38.000 -0.002 0.000 1.315 117 I HN -0.196 nan 8.210 nan 0.000 0.451 118 P HA 0.051 nan 4.420 nan 0.000 0.257 118 P C -0.600 176.706 177.300 0.010 0.000 1.189 118 P CA -0.097 62.998 63.100 -0.008 0.000 0.780 118 P CB 0.232 31.920 31.700 -0.021 0.000 0.772 119 R N 2.309 122.824 120.500 0.027 0.000 2.707 119 R HA 0.182 4.521 4.340 -0.002 0.000 0.270 119 R C 1.603 177.896 176.300 -0.012 0.000 1.083 119 R CA -0.437 55.721 56.100 0.097 0.000 1.182 119 R CB -0.402 30.016 30.300 0.197 0.000 1.084 119 R HN 0.430 nan 8.270 nan 0.000 0.528 120 L N 0.364 121.611 121.223 0.040 0.000 2.083 120 L HA -0.031 4.307 4.340 -0.002 0.000 0.209 120 L C -0.151 176.426 176.870 -0.489 0.000 1.083 120 L CA 1.180 55.938 54.840 -0.136 0.000 0.752 120 L CB 0.390 42.499 42.059 0.083 0.000 0.899 120 L HN 0.203 nan 8.230 nan 0.000 0.433 121 V N -0.350 118.960 119.914 -1.007 0.000 2.326 121 V HA 0.145 4.263 4.120 -0.002 0.000 0.281 121 V C 1.158 176.894 176.094 -0.596 0.000 1.015 121 V CA -0.255 61.439 62.300 -1.009 0.000 0.823 121 V CB 1.379 32.141 31.823 -1.769 0.000 1.009 121 V HN 0.177 nan 8.190 nan 0.000 0.436 122 S N 3.928 119.438 115.700 -0.317 0.000 2.413 122 S HA -0.226 4.243 4.470 -0.002 0.000 0.237 122 S C 2.128 176.654 174.600 -0.123 0.000 1.044 122 S CA 2.008 60.111 58.200 -0.163 0.000 1.024 122 S CB -0.186 62.944 63.200 -0.117 0.000 0.829 122 S HN 1.019 nan 8.310 nan 0.000 0.475 123 G N 1.200 109.887 108.800 -0.187 0.000 2.459 123 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.217 123 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.217 123 G C 0.075 175.014 174.900 0.064 0.000 1.183 123 G CA 0.225 45.280 45.100 -0.075 0.000 0.776 123 G HN 0.484 nan 8.290 nan 0.000 0.552 124 W N 1.478 122.759 121.300 -0.031 0.000 2.887 124 W HA 0.198 4.858 4.660 -0.001 0.000 0.421 124 W C 0.999 177.485 176.519 -0.055 0.000 1.161 124 W CA -0.800 56.509 57.345 -0.060 0.000 1.315 124 W CB -0.872 28.538 29.460 -0.084 0.000 1.406 124 W HN -0.079 nan 8.180 nan 0.000 0.571 125 V N 2.632 122.643 119.914 0.163 0.000 2.426 125 V HA -0.070 4.049 4.120 -0.002 0.000 0.242 125 V C 1.291 177.420 176.094 0.058 0.000 1.036 125 V CA 1.264 63.623 62.300 0.098 0.000 1.044 125 V CB -0.221 31.657 31.823 0.092 0.000 0.688 125 V HN 0.143 nan 8.190 nan 0.000 0.462 126 K N 1.473 121.872 120.400 -0.002 0.000 2.098 126 K HA 0.365 4.684 4.320 -0.002 0.000 0.258 126 K C -2.582 173.795 176.600 -0.371 0.000 0.973 126 K CA -1.946 54.274 56.287 -0.112 0.000 0.898 126 K CB 0.994 33.431 32.500 -0.105 0.000 1.057 126 K HN 0.121 nan 8.250 nan 0.000 0.447 127 P HA 0.147 nan 4.420 nan 0.000 0.275 127 P C -0.817 175.936 177.300 -0.913 0.000 1.228 127 P CA -0.306 62.464 63.100 -0.551 0.000 0.786 127 P CB 0.509 32.024 31.700 -0.309 0.000 0.927 128 I N 3.345 123.381 120.570 -0.891 0.000 2.307 128 I HA 0.262 4.431 4.170 -0.002 0.000 0.289 128 I C 0.634 176.380 176.117 -0.617 0.000 1.021 128 I CA -0.191 60.467 61.300 -1.070 0.000 1.224 128 I CB 0.205 37.420 38.000 -1.308 0.000 1.376 128 I HN 0.159 nan 8.210 nan 0.000 0.470 129 I N 7.258 127.559 120.570 -0.449 0.000 2.281 129 I HA 0.239 4.407 4.170 -0.002 0.000 0.293 129 I C -0.358 175.768 176.117 0.015 0.000 1.085 129 I CA -0.492 60.730 61.300 -0.130 0.000 1.257 129 I CB 0.325 38.329 38.000 0.006 0.000 1.430 129 I HN 0.350 nan 8.210 nan 0.000 0.489 130 I N 5.796 126.330 120.570 -0.060 0.000 2.337 130 I HA 0.270 4.439 4.170 -0.002 0.000 0.291 130 I C 0.936 176.959 176.117 -0.157 0.000 1.046 130 I CA 0.287 61.478 61.300 -0.181 0.000 1.324 130 I CB 1.094 38.818 38.000 -0.459 0.000 1.409 130 I HN 0.503 nan 8.210 nan 0.000 0.494 131 G N 5.712 114.452 108.800 -0.100 0.000 2.335 131 G HA2 0.377 4.336 3.960 -0.002 0.000 0.314 131 G HA3 0.377 4.336 3.960 -0.002 0.000 0.314 131 G C -0.573 174.108 174.900 -0.366 0.000 1.129 131 G CA -0.355 44.477 45.100 -0.447 0.000 0.912 131 G HN 0.497 nan 8.290 nan 0.000 0.443 132 H N 0.902 119.795 119.070 -0.295 0.000 2.458 132 H HA 0.184 4.738 4.556 -0.003 0.000 0.330 132 H C -0.233 174.789 175.328 -0.509 0.000 1.111 132 H CA -0.514 55.350 56.048 -0.306 0.000 1.245 132 H CB 1.722 31.316 29.762 -0.280 0.000 1.456 132 H HN 0.653 nan 8.280 nan 0.000 0.488 133 H N 2.225 120.852 119.070 -0.738 0.000 3.004 133 H HA 0.319 4.873 4.556 -0.002 0.000 0.316 133 H C 0.228 175.293 175.328 -0.437 0.000 1.014 133 H CA 0.576 56.014 56.048 -1.016 0.000 1.454 133 H CB -0.212 29.096 29.762 -0.756 0.000 1.472 133 H HN 0.977 nan 8.280 nan 0.000 0.571 141 A N 0.354 123.194 122.820 0.032 0.000 2.454 141 A HA 0.712 5.031 4.320 -0.002 0.000 0.302 141 A C -0.540 177.114 177.584 0.116 0.000 1.079 141 A CA -0.126 51.960 52.037 0.081 0.000 0.731 141 A CB 1.816 20.834 19.000 0.030 0.000 1.299 141 A HN 0.369 nan 8.150 nan 0.000 0.413 142 T N 3.047 117.703 114.554 0.170 0.000 2.794 142 T HA 0.405 4.754 4.350 -0.002 0.000 0.304 142 T C -0.731 174.092 174.700 0.205 0.000 0.973 142 T CA -0.230 61.984 62.100 0.190 0.000 0.972 142 T CB -0.372 68.628 68.868 0.221 0.000 0.952 142 T HN 0.660 nan 8.240 nan 0.000 0.509 143 D N 3.254 123.741 120.400 0.145 0.000 2.256 143 D HA 0.532 5.171 4.640 -0.002 0.000 0.246 143 D C -0.338 176.041 176.300 0.131 0.000 1.042 143 D CA -0.718 53.309 54.000 0.045 0.000 0.841 143 D CB 1.489 42.274 40.800 -0.025 0.000 1.223 143 D HN 0.429 nan 8.370 nan 0.000 0.470 144 F N -1.142 118.814 119.950 0.011 0.000 2.675 144 F HA 0.520 5.046 4.527 -0.002 0.000 0.324 144 F C 0.313 176.096 175.800 -0.028 0.000 1.106 144 F CA -1.205 56.791 58.000 -0.007 0.000 0.970 144 F CB 0.709 39.704 39.000 -0.008 0.000 1.385 144 F HN 0.031 nan 8.300 nan 0.000 0.489 145 V N -0.353 119.661 119.914 0.167 0.000 2.535 145 V HA -0.007 4.112 4.120 -0.002 0.000 0.246 145 V C 0.421 176.487 176.094 -0.047 0.000 1.045 145 V CA 0.725 63.035 62.300 0.017 0.000 1.058 145 V CB -0.234 31.606 31.823 0.029 0.000 0.689 145 V HN 0.742 nan 8.190 nan 0.000 0.461 146 V N 1.014 120.981 119.914 0.087 0.000 5.198 146 V HA -0.163 3.956 4.120 -0.002 0.000 0.348 146 V C -0.869 175.131 176.094 -0.157 0.000 0.661 146 V CA 0.106 62.339 62.300 -0.110 0.000 1.358 146 V CB -1.414 30.065 31.823 -0.572 0.000 1.628 146 V HN 0.370 nan 8.190 nan 0.000 0.466 147 P HA -0.091 nan 4.420 nan 0.000 0.205 147 P C 0.966 178.232 177.300 -0.056 0.000 1.181 147 P CA 2.240 65.314 63.100 -0.045 0.000 0.933 147 P CB 0.375 32.062 31.700 -0.022 0.000 0.775 148 G N -1.288 107.486 108.800 -0.044 0.000 2.971 148 G HA2 0.531 4.490 3.960 -0.002 0.000 0.235 148 G HA3 0.531 4.490 3.960 -0.002 0.000 0.235 148 G C -2.751 172.147 174.900 -0.004 0.000 1.351 148 G CA -1.499 43.595 45.100 -0.011 0.000 1.039 148 G HN 0.045 nan 8.290 nan 0.000 0.563 149 P HA 0.410 nan 4.420 nan 0.000 0.270 149 P C 0.333 177.697 177.300 0.107 0.000 1.221 149 P CA 1.050 64.236 63.100 0.142 0.000 0.788 149 P CB 0.668 32.434 31.700 0.110 0.000 0.904 150 G N -0.486 108.411 108.800 0.162 0.000 2.326 150 G HA2 0.030 3.989 3.960 -0.002 0.000 0.413 150 G HA3 0.030 3.989 3.960 -0.002 0.000 0.413 150 G C -1.621 173.401 174.900 0.204 0.000 1.444 150 G CA -0.935 44.240 45.100 0.126 0.000 1.002 150 G HN 0.386 nan 8.290 nan 0.000 0.649 151 K N 0.482 120.970 120.400 0.147 0.000 2.310 151 K HA 0.434 4.753 4.320 -0.002 0.000 0.290 151 K C -0.032 176.700 176.600 0.221 0.000 1.077 151 K CA -0.450 55.937 56.287 0.166 0.000 0.922 151 K CB 1.811 34.367 32.500 0.094 0.000 1.057 151 K HN 0.275 nan 8.250 nan 0.000 0.479 152 V N 5.279 125.405 119.914 0.352 0.000 2.353 152 V HA 0.060 4.179 4.120 -0.002 0.000 0.264 152 V C 0.043 176.317 176.094 0.300 0.000 1.049 152 V CA -0.356 62.172 62.300 0.379 0.000 0.896 152 V CB 0.239 32.400 31.823 0.564 0.000 1.025 152 V HN 0.744 nan 8.190 nan 0.000 0.475 153 E N 5.153 125.496 120.200 0.237 0.000 2.224 153 E HA 0.575 4.923 4.350 -0.002 0.000 0.265 153 E C -0.771 175.960 176.600 0.218 0.000 0.878 153 E CA -0.836 55.689 56.400 0.209 0.000 0.759 153 E CB 2.867 32.660 29.700 0.155 0.000 1.164 153 E HN 0.535 nan 8.360 nan 0.000 0.414 154 I N 2.365 123.085 120.570 0.249 0.000 2.474 154 I HA 0.188 4.357 4.170 -0.002 0.000 0.287 154 I C -0.853 175.439 176.117 0.291 0.000 1.048 154 I CA 0.098 61.552 61.300 0.256 0.000 1.383 154 I CB 1.090 39.236 38.000 0.243 0.000 1.412 154 I HN 0.564 nan 8.210 nan 0.000 0.531 155 T N 6.880 121.579 114.554 0.241 0.000 2.861 155 T HA 0.301 4.650 4.350 -0.002 0.000 0.287 155 T C -1.330 173.529 174.700 0.265 0.000 1.003 155 T CA -0.215 62.013 62.100 0.214 0.000 0.977 155 T CB 0.971 69.907 68.868 0.114 0.000 0.996 155 T HN 0.455 nan 8.240 nan 0.000 0.448 156 Y N 2.192 122.572 120.300 0.135 0.000 2.377 156 Y HA 0.546 5.095 4.550 -0.002 0.000 0.339 156 Y C -0.406 175.527 175.900 0.055 0.000 1.011 156 Y CA -0.587 57.578 58.100 0.109 0.000 1.093 156 Y CB 1.308 39.866 38.460 0.162 0.000 1.201 156 Y HN 0.591 nan 8.280 nan 0.000 0.455 157 T N 7.060 121.257 114.554 -0.595 0.000 3.038 157 T HA 0.277 4.625 4.350 -0.002 0.000 0.344 157 T C -2.795 171.493 174.700 -0.687 0.000 1.054 157 T CA -1.352 60.424 62.100 -0.540 0.000 1.092 157 T CB 0.806 69.541 68.868 -0.223 0.000 1.031 157 T HN 0.436 nan 8.240 nan 0.000 0.482 158 P HA 0.014 nan 4.420 nan 0.000 0.264 158 P C 1.194 178.373 177.300 -0.201 0.000 1.179 158 P CA 0.094 62.935 63.100 -0.433 0.000 0.763 158 P CB 0.564 32.139 31.700 -0.208 0.000 0.806 159 S N 1.476 117.120 115.700 -0.093 0.000 2.400 159 S HA -0.213 4.256 4.470 -0.002 0.000 0.232 159 S C 1.264 175.835 174.600 -0.048 0.000 1.025 159 S CA 1.491 59.657 58.200 -0.057 0.000 0.993 159 S CB -0.806 62.383 63.200 -0.019 0.000 0.808 159 S HN 0.629 nan 8.310 nan 0.000 0.478 160 D N 0.909 121.286 120.400 -0.040 0.000 2.269 160 D HA 0.076 4.715 4.640 -0.002 0.000 0.208 160 D C 1.665 177.942 176.300 -0.038 0.000 0.963 160 D CA 0.921 54.905 54.000 -0.027 0.000 0.864 160 D CB -0.742 40.052 40.800 -0.010 0.000 0.936 160 D HN 0.669 nan 8.370 nan 0.000 0.505 161 G N 0.293 109.055 108.800 -0.063 0.000 2.195 161 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.246 161 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.246 161 G C 1.179 176.048 174.900 -0.052 0.000 0.984 161 G CA 0.746 45.807 45.100 -0.064 0.000 0.633 161 G HN 0.342 nan 8.290 nan 0.000 0.525 162 T N 0.601 115.132 114.554 -0.038 0.000 2.649 162 T HA -0.059 4.289 4.350 -0.002 0.000 0.268 162 T C 1.319 176.005 174.700 -0.024 0.000 1.036 162 T CA 2.500 64.588 62.100 -0.020 0.000 1.157 162 T CB -0.160 68.708 68.868 -0.001 0.000 0.861 162 T HN 1.116 nan 8.240 nan 0.000 0.445 163 Q N -0.247 119.529 119.800 -0.040 0.000 3.022 163 Q HA 0.612 4.951 4.340 -0.002 0.000 0.313 163 Q C -1.112 174.841 176.000 -0.078 0.000 1.018 163 Q CA -1.185 54.596 55.803 -0.036 0.000 0.799 163 Q CB 1.813 30.556 28.738 0.009 0.000 1.498 163 Q HN 0.086 nan 8.270 nan 0.000 0.494 164 K N 1.007 121.371 120.400 -0.060 0.000 2.805 164 K HA 0.282 4.601 4.320 -0.002 0.000 0.276 164 K C -1.969 174.601 176.600 -0.050 0.000 1.209 164 K CA -0.320 55.921 56.287 -0.075 0.000 1.065 164 K CB 1.657 34.117 32.500 -0.067 0.000 1.363 164 K HN 0.511 nan 8.250 nan 0.000 0.546 165 V N 2.913 122.821 119.914 -0.011 0.000 2.408 165 V HA 0.226 4.345 4.120 -0.002 0.000 0.267 165 V C 0.383 176.396 176.094 -0.136 0.000 1.047 165 V CA -0.219 62.008 62.300 -0.120 0.000 0.937 165 V CB 1.098 32.849 31.823 -0.120 0.000 0.999 165 V HN 0.713 nan 8.190 nan 0.000 0.472 166 T N 5.628 120.063 114.554 -0.198 0.000 2.893 166 T HA 0.529 4.878 4.350 -0.002 0.000 0.324 166 T C -0.686 173.950 174.700 -0.108 0.000 1.082 166 T CA -0.409 61.651 62.100 -0.067 0.000 0.983 166 T CB -0.163 68.704 68.868 -0.002 0.000 1.005 166 T HN 0.375 nan 8.240 nan 0.000 0.475 167 Y N 3.443 123.799 120.300 0.094 0.000 2.304 167 Y HA 0.447 4.996 4.550 -0.002 0.000 0.327 167 Y C 0.653 176.606 175.900 0.089 0.000 1.209 167 Y CA -1.588 56.563 58.100 0.085 0.000 1.299 167 Y CB 0.737 39.250 38.460 0.089 0.000 1.249 167 Y HN 0.401 nan 8.280 nan 0.000 0.519 168 L N 5.281 126.642 121.223 0.230 0.000 2.270 168 L HA 0.202 4.541 4.340 -0.002 0.000 0.286 168 L C 0.845 177.818 176.870 0.172 0.000 1.059 168 L CA -0.209 54.731 54.840 0.167 0.000 0.839 168 L CB 0.741 42.860 42.059 0.099 0.000 1.221 168 L HN 0.856 nan 8.230 nan 0.000 0.431 169 V N 5.195 125.226 119.914 0.195 0.000 2.358 169 V HA -0.064 4.055 4.120 -0.002 0.000 0.246 169 V C 0.235 176.447 176.094 0.196 0.000 1.047 169 V CA 1.543 63.949 62.300 0.176 0.000 1.035 169 V CB -0.412 31.522 31.823 0.185 0.000 0.658 169 V HN 0.993 nan 8.190 nan 0.000 0.452 170 H N -0.496 118.612 119.070 0.064 0.000 3.139 170 H HA 0.420 4.975 4.556 -0.002 0.000 0.325 170 H C -1.197 174.128 175.328 -0.004 0.000 1.146 170 H CA -0.368 55.630 56.048 -0.084 0.000 1.351 170 H CB 0.741 30.281 29.762 -0.370 0.000 2.005 170 H HN 0.329 nan 8.280 nan 0.000 0.517 171 N N 4.200 122.490 118.700 -0.683 0.000 2.527 171 N HA 0.205 4.944 4.740 -0.002 0.000 0.236 171 N C -1.357 173.825 175.510 -0.548 0.000 0.999 171 N CA -0.340 52.488 53.050 -0.370 0.000 0.935 171 N CB -0.050 38.298 38.487 -0.231 0.000 1.132 171 N HN 0.272 nan 8.380 nan 0.000 0.511 172 F N 1.800 121.668 119.950 -0.137 0.000 2.495 172 F HA 0.213 4.739 4.527 -0.002 0.000 0.365 172 F C 1.583 177.388 175.800 0.008 0.000 1.090 172 F CA 0.088 58.114 58.000 0.044 0.000 1.235 172 F CB 1.064 40.148 39.000 0.140 0.000 1.119 172 F HN 0.573 nan 8.300 nan 0.000 0.562 173 E N 0.656 120.952 120.200 0.159 0.000 2.717 173 E HA 0.047 4.396 4.350 -0.002 0.000 0.204 173 E C -0.180 176.485 176.600 0.108 0.000 0.911 173 E CA -0.128 56.331 56.400 0.098 0.000 1.370 173 E CB 0.229 29.950 29.700 0.035 0.000 1.315 173 E HN 0.550 nan 8.360 nan 0.000 0.643 174 E N 2.115 122.385 120.200 0.118 0.000 1.802 174 E HA 0.279 4.627 4.350 -0.002 0.000 0.265 174 E C 0.228 176.910 176.600 0.136 0.000 1.168 174 E CA -0.021 56.440 56.400 0.102 0.000 1.033 174 E CB 0.380 30.127 29.700 0.078 0.000 1.095 174 E HN 0.367 nan 8.360 nan 0.000 0.436 175 G N 1.927 110.801 108.800 0.123 0.000 2.697 175 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.240 175 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.240 175 G C 0.436 175.444 174.900 0.181 0.000 1.346 175 G CA -0.680 44.490 45.100 0.117 0.000 0.887 175 G HN 0.599 nan 8.290 nan 0.000 0.569 176 G N -2.130 106.736 108.800 0.109 0.000 2.773 176 G HA2 0.909 4.868 3.960 -0.002 0.000 0.186 176 G HA3 0.909 4.868 3.960 -0.002 0.000 0.186 176 G C 0.855 175.827 174.900 0.121 0.000 1.411 176 G CA 1.074 46.188 45.100 0.024 0.000 1.054 176 G HN 2.322 nan 8.290 nan 0.000 0.579 177 G N -2.505 106.263 108.800 -0.053 0.000 2.528 177 G HA2 0.456 4.415 3.960 -0.002 0.000 0.078 177 G HA3 0.456 4.415 3.960 -0.002 0.000 0.078 177 G C -1.363 173.510 174.900 -0.046 0.000 1.008 177 G CA 0.795 45.938 45.100 0.071 0.000 1.309 177 G HN 1.745 nan 8.290 nan 0.000 0.564 178 V N 0.383 120.278 119.914 -0.031 0.000 2.871 178 V HA 0.687 4.805 4.120 -0.002 0.000 0.283 178 V C -1.115 174.876 176.094 -0.172 0.000 1.422 178 V CA 0.451 62.663 62.300 -0.146 0.000 0.943 178 V CB 1.160 32.924 31.823 -0.098 0.000 1.125 178 V HN 2.118 nan 8.190 nan 0.000 0.440 179 A N 7.415 129.937 122.820 -0.497 0.000 2.386 179 A HA 1.100 5.419 4.320 -0.002 0.000 0.308 179 A C -0.638 176.527 177.584 -0.698 0.000 1.128 179 A CA -0.374 51.360 52.037 -0.506 0.000 0.789 179 A CB 2.106 20.835 19.000 -0.451 0.000 1.325 179 A HN 1.853 nan 8.150 nan 0.000 0.437 180 M N 0.319 119.730 119.600 -0.315 0.000 2.520 180 M HA 0.759 5.238 4.480 -0.002 0.000 0.283 180 M C -0.441 175.882 176.300 0.037 0.000 1.237 180 M CA -0.452 54.762 55.300 -0.142 0.000 0.885 180 M CB 2.096 34.644 32.600 -0.087 0.000 1.727 180 M HN 0.905 nan 8.290 nan 0.000 0.468 181 G N 3.191 112.081 108.800 0.150 0.000 2.417 181 G HA2 0.729 4.688 3.960 -0.002 0.000 0.320 181 G HA3 0.729 4.688 3.960 -0.002 0.000 0.320 181 G C -1.059 173.958 174.900 0.195 0.000 1.204 181 G CA -0.848 44.367 45.100 0.191 0.000 0.923 181 G HN 0.750 nan 8.290 nan 0.000 0.466 182 M N 1.396 121.110 119.600 0.191 0.000 2.664 182 M HA 0.604 5.083 4.480 -0.002 0.000 0.314 182 M C -0.703 175.832 176.300 0.392 0.000 1.200 182 M CA -0.942 54.481 55.300 0.204 0.000 0.916 182 M CB 2.486 35.116 32.600 0.051 0.000 1.717 182 M HN 0.743 nan 8.290 nan 0.000 0.470 183 Y N -1.225 119.239 120.300 0.274 0.000 2.728 183 Y HA 0.722 5.271 4.550 -0.002 0.000 0.330 183 Y C -1.627 174.429 175.900 0.259 0.000 1.234 183 Y CA -1.197 57.052 58.100 0.248 0.000 1.070 183 Y CB 1.651 40.195 38.460 0.141 0.000 1.300 183 Y HN 0.640 nan 8.280 nan 0.000 0.467 184 N N 1.300 120.151 118.700 0.250 0.000 2.537 184 N HA 0.156 4.895 4.740 -0.002 0.000 0.281 184 N C -1.935 173.682 175.510 0.179 0.000 1.097 184 N CA -0.601 52.533 53.050 0.140 0.000 0.964 184 N CB 2.596 41.145 38.487 0.103 0.000 1.588 184 N HN 0.836 nan 8.380 nan 0.000 0.511 185 Q N 0.809 120.748 119.800 0.233 0.000 2.340 185 Q HA 0.187 4.526 4.340 -0.002 0.000 0.249 185 Q C 0.287 176.314 176.000 0.045 0.000 0.957 185 Q CA -0.417 55.475 55.803 0.148 0.000 0.882 185 Q CB 1.377 30.220 28.738 0.175 0.000 1.235 185 Q HN 0.413 nan 8.270 nan 0.000 0.439 186 D N 1.536 121.938 120.400 0.004 0.000 2.178 186 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 186 D C 1.490 177.784 176.300 -0.011 0.000 0.980 186 D CA 1.156 55.130 54.000 -0.044 0.000 0.842 186 D CB 0.160 40.940 40.800 -0.034 0.000 0.948 186 D HN 0.375 nan 8.370 nan 0.000 0.472 187 K N 1.212 121.637 120.400 0.042 0.000 2.015 187 K HA -0.140 4.178 4.320 -0.002 0.000 0.216 187 K C 2.053 178.710 176.600 0.096 0.000 1.052 187 K CA 1.601 57.932 56.287 0.074 0.000 0.937 187 K CB -0.578 31.975 32.500 0.088 0.000 0.719 187 K HN -0.077 nan 8.250 nan 0.000 0.446 188 S N 0.350 116.123 115.700 0.120 0.000 2.359 188 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 188 S C 2.002 176.745 174.600 0.238 0.000 1.035 188 S CA 1.628 59.955 58.200 0.212 0.000 1.018 188 S CB -0.424 62.939 63.200 0.270 0.000 0.876 188 S HN 0.309 nan 8.310 nan 0.000 0.448 189 I N 1.506 122.072 120.570 -0.006 0.000 2.202 189 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 189 I C 2.553 178.629 176.117 -0.068 0.000 1.091 189 I CA 1.276 62.442 61.300 -0.223 0.000 1.368 189 I CB -0.548 37.071 38.000 -0.634 0.000 1.058 189 I HN 0.319 nan 8.210 nan 0.000 0.410 190 E N 1.060 121.198 120.200 -0.103 0.000 2.023 190 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 190 E C 1.822 178.313 176.600 -0.182 0.000 1.003 190 E CA 1.695 57.971 56.400 -0.208 0.000 0.809 190 E CB -0.172 29.485 29.700 -0.073 0.000 0.755 190 E HN 0.418 nan 8.360 nan 0.000 0.449 191 D N 0.423 120.881 120.400 0.098 0.000 2.127 191 D HA -0.223 4.416 4.640 -0.002 0.000 0.190 191 D C 1.673 178.120 176.300 0.245 0.000 1.000 191 D CA 1.062 55.198 54.000 0.226 0.000 0.839 191 D CB -0.634 40.300 40.800 0.224 0.000 0.955 191 D HN 0.153 nan 8.370 nan 0.000 0.446 192 F N 1.038 121.059 119.950 0.117 0.000 2.154 192 F HA -0.290 4.236 4.527 -0.002 0.000 0.301 192 F C 2.202 178.017 175.800 0.026 0.000 1.087 192 F CA 1.474 59.596 58.000 0.203 0.000 1.274 192 F CB 0.156 39.399 39.000 0.404 0.000 1.009 192 F HN -0.040 nan 8.300 nan 0.000 0.485 193 A N 0.093 122.602 122.820 -0.518 0.000 1.855 193 A HA -0.206 4.112 4.320 -0.002 0.000 0.215 193 A C 1.982 179.203 177.584 -0.604 0.000 1.191 193 A CA 1.719 52.943 52.037 -1.355 0.000 0.613 193 A CB -1.230 16.939 19.000 -1.384 0.000 0.829 193 A HN 0.539 nan 8.150 nan 0.000 0.442 194 H N 0.398 119.386 119.070 -0.136 0.000 2.267 194 H HA -0.086 4.469 4.556 -0.002 0.000 0.297 194 H C 2.640 177.992 175.328 0.041 0.000 1.080 194 H CA 1.689 57.745 56.048 0.015 0.000 1.278 194 H CB -0.859 28.990 29.762 0.144 0.000 1.365 194 H HN 0.467 nan 8.280 nan 0.000 0.489 195 S N 0.554 116.412 115.700 0.264 0.000 2.381 195 S HA -0.197 4.272 4.470 -0.002 0.000 0.230 195 S C 2.510 177.287 174.600 0.295 0.000 1.052 195 S CA 1.704 60.108 58.200 0.342 0.000 1.068 195 S CB -0.325 63.168 63.200 0.489 0.000 0.918 195 S HN 0.359 nan 8.310 nan 0.000 0.448 196 S N 0.644 116.457 115.700 0.189 0.000 2.355 196 S HA 0.052 4.521 4.470 -0.002 0.000 0.222 196 S C 1.591 176.089 174.600 -0.170 0.000 1.031 196 S CA 1.091 59.333 58.200 0.069 0.000 0.993 196 S CB -0.429 62.633 63.200 -0.229 0.000 0.859 196 S HN 0.509 nan 8.310 nan 0.000 0.453 197 F N 1.894 121.712 119.950 -0.221 0.000 2.146 197 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 197 F C 2.766 178.585 175.800 0.033 0.000 1.096 197 F CA 0.908 58.795 58.000 -0.188 0.000 1.275 197 F CB -0.322 37.950 39.000 -1.213 0.000 1.008 197 F HN 0.194 nan 8.300 nan 0.000 0.480 198 Q N -0.678 119.220 119.800 0.162 0.000 2.119 198 Q HA -0.230 4.109 4.340 -0.002 0.000 0.201 198 Q C 2.152 178.184 176.000 0.054 0.000 0.972 198 Q CA 1.473 57.415 55.803 0.231 0.000 0.847 198 Q CB -0.300 28.591 28.738 0.254 0.000 0.903 198 Q HN 0.350 nan 8.270 nan 0.000 0.433 199 M N 0.876 120.417 119.600 -0.098 0.000 2.117 199 M HA -0.118 4.360 4.480 -0.002 0.000 0.262 199 M C 1.968 178.163 176.300 -0.175 0.000 1.065 199 M CA 1.838 56.954 55.300 -0.306 0.000 1.114 199 M CB -0.477 31.555 32.600 -0.948 0.000 1.361 199 M HN 0.154 nan 8.290 nan 0.000 0.408 200 A N -0.173 122.598 122.820 -0.081 0.000 1.902 200 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 200 A C 2.196 179.644 177.584 -0.227 0.000 1.181 200 A CA 1.680 53.678 52.037 -0.065 0.000 0.623 200 A CB -1.001 18.046 19.000 0.079 0.000 0.818 200 A HN 0.574 nan 8.150 nan 0.000 0.443 201 L N -0.883 120.208 121.223 -0.221 0.000 2.005 201 L HA -0.146 4.192 4.340 -0.002 0.000 0.207 201 L C 2.894 179.681 176.870 -0.138 0.000 1.072 201 L CA 1.545 56.256 54.840 -0.214 0.000 0.744 201 L CB -0.608 41.441 42.059 -0.018 0.000 0.895 201 L HN 0.497 nan 8.230 nan 0.000 0.433 202 S N -0.165 115.490 115.700 -0.075 0.000 2.420 202 S HA -0.192 4.277 4.470 -0.002 0.000 0.237 202 S C 1.479 175.997 174.600 -0.137 0.000 1.023 202 S CA 1.481 59.642 58.200 -0.065 0.000 0.991 202 S CB -0.053 63.137 63.200 -0.017 0.000 0.792 202 S HN 0.376 nan 8.310 nan 0.000 0.488 203 K N -0.092 120.192 120.400 -0.193 0.000 2.564 203 K HA 0.253 4.572 4.320 -0.002 0.000 0.205 203 K C 0.655 176.906 176.600 -0.580 0.000 1.053 203 K CA 0.271 56.346 56.287 -0.354 0.000 1.072 203 K CB 0.480 32.859 32.500 -0.202 0.000 0.822 203 K HN 0.312 nan 8.250 nan 0.000 0.497 204 G N 2.132 110.697 108.800 -0.391 0.000 2.424 204 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.294 204 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.294 204 G C -0.667 174.005 174.900 -0.379 0.000 0.939 204 G CA 0.340 45.215 45.100 -0.375 0.000 1.143 204 G HN 0.278 nan 8.290 nan 0.000 0.507 205 W N -0.341 120.872 121.300 -0.145 0.000 2.883 205 W HA 0.431 5.090 4.660 -0.001 0.000 0.335 205 W C -2.091 174.312 176.519 -0.194 0.000 1.083 205 W CA -2.959 54.315 57.345 -0.118 0.000 1.233 205 W CB 1.619 31.044 29.460 -0.058 0.000 1.412 205 W HN 0.035 nan 8.180 nan 0.000 0.490 206 P HA 0.001 nan 4.420 nan 0.000 0.265 206 P C -0.440 176.786 177.300 -0.124 0.000 1.187 206 P CA 0.211 62.947 63.100 -0.606 0.000 0.766 206 P CB 1.336 32.116 31.700 -1.533 0.000 0.820 207 L N 4.153 125.355 121.223 -0.036 0.000 2.282 207 L HA 0.378 4.717 4.340 -0.002 0.000 0.288 207 L C -0.772 176.098 176.870 -0.000 0.000 1.033 207 L CA -0.857 54.103 54.840 0.200 0.000 0.807 207 L CB 0.305 42.579 42.059 0.359 0.000 1.209 207 L HN 0.272 nan 8.230 nan 0.000 0.423 208 Y N 4.636 124.923 120.300 -0.022 0.000 2.387 208 Y HA 0.483 5.032 4.550 -0.001 0.000 0.336 208 Y C -0.256 175.643 175.900 -0.001 0.000 1.067 208 Y CA -0.726 57.263 58.100 -0.185 0.000 1.114 208 Y CB 1.899 40.091 38.460 -0.447 0.000 1.208 208 Y HN 0.427 nan 8.280 nan 0.000 0.458 209 L N 3.316 124.562 121.223 0.039 0.000 2.322 209 L HA 0.745 5.084 4.340 -0.002 0.000 0.281 209 L C -0.373 176.440 176.870 -0.096 0.000 1.014 209 L CA -0.329 54.530 54.840 0.031 0.000 0.815 209 L CB 1.391 43.421 42.059 -0.049 0.000 1.247 209 L HN 0.636 nan 8.230 nan 0.000 0.421 210 S N 2.280 118.014 115.700 0.056 0.000 2.500 210 S HA 0.979 5.447 4.470 -0.002 0.000 0.301 210 S C -0.362 174.246 174.600 0.013 0.000 1.092 210 S CA 0.041 58.239 58.200 -0.003 0.000 1.030 210 S CB 1.627 65.009 63.200 0.303 0.000 1.031 210 S HN 0.916 nan 8.310 nan 0.000 0.483 211 T N -0.044 114.501 114.554 -0.014 0.000 2.754 211 T HA 0.585 4.934 4.350 -0.002 0.000 0.296 211 T C 0.210 174.933 174.700 0.038 0.000 1.205 211 T CA -0.866 61.250 62.100 0.026 0.000 1.009 211 T CB 1.180 70.114 68.868 0.110 0.000 1.368 211 T HN 0.330 nan 8.240 nan 0.000 0.509 212 K N 0.431 120.841 120.400 0.018 0.000 2.076 212 K HA 0.204 4.523 4.320 -0.002 0.000 0.204 212 K C 1.187 177.822 176.600 0.059 0.000 1.051 212 K CA 0.917 57.218 56.287 0.023 0.000 0.949 212 K CB -0.867 31.627 32.500 -0.010 0.000 0.726 212 K HN 0.749 nan 8.250 nan 0.000 0.443 213 N N 0.086 118.834 118.700 0.079 0.000 2.666 213 N HA -0.260 4.478 4.740 -0.002 0.000 0.249 213 N C -0.175 175.375 175.510 0.066 0.000 1.063 213 N CA 1.359 54.464 53.050 0.092 0.000 0.750 213 N CB -0.818 37.758 38.487 0.148 0.000 0.992 213 N HN 0.528 nan 8.380 nan 0.000 0.542 214 T N -5.217 109.366 114.554 0.047 0.000 3.606 214 T HA 0.099 4.448 4.350 -0.002 0.000 0.215 214 T C 1.276 175.990 174.700 0.023 0.000 0.899 214 T CA 0.273 62.394 62.100 0.034 0.000 1.057 214 T CB -0.756 68.131 68.868 0.032 0.000 1.109 214 T HN -0.006 nan 8.240 nan 0.000 0.341 215 I N 1.385 121.963 120.570 0.014 0.000 2.142 215 I HA 0.261 4.429 4.170 -0.002 0.000 0.240 215 I C 1.130 177.248 176.117 0.001 0.000 1.078 215 I CA 1.349 62.650 61.300 0.002 0.000 1.343 215 I CB -0.226 37.768 38.000 -0.009 0.000 1.046 215 I HN 0.392 nan 8.210 nan 0.000 0.405 216 L N 1.156 122.380 121.223 0.001 0.000 3.048 216 L HA 0.247 4.585 4.340 -0.002 0.000 0.234 216 L C 1.263 178.164 176.870 0.053 0.000 1.318 216 L CA 0.092 54.937 54.840 0.009 0.000 1.109 216 L CB -0.933 41.105 42.059 -0.034 0.000 1.480 216 L HN 0.036 nan 8.230 nan 0.000 0.495 217 K N 0.741 121.168 120.400 0.046 0.000 1.980 217 K HA -0.221 4.098 4.320 -0.002 0.000 0.231 217 K C 1.553 178.201 176.600 0.080 0.000 1.018 217 K CA 1.673 57.993 56.287 0.055 0.000 1.063 217 K CB -0.025 32.498 32.500 0.039 0.000 0.731 217 K HN 0.317 nan 8.250 nan 0.000 0.456 218 K N -0.235 120.202 120.400 0.061 0.000 2.128 218 K HA -0.271 4.047 4.320 -0.002 0.000 0.220 218 K C 2.333 178.989 176.600 0.093 0.000 1.049 218 K CA 2.240 58.559 56.287 0.053 0.000 0.948 218 K CB -1.140 31.369 32.500 0.014 0.000 0.742 218 K HN 0.433 nan 8.250 nan 0.000 0.465 219 Y N 1.928 122.242 120.300 0.024 0.000 2.070 219 Y HA -0.219 4.329 4.550 -0.002 0.000 0.279 219 Y C 2.111 178.096 175.900 0.142 0.000 1.134 219 Y CA 1.961 60.103 58.100 0.069 0.000 1.113 219 Y CB -0.110 38.368 38.460 0.030 0.000 0.981 219 Y HN 0.139 nan 8.280 nan 0.000 0.487 220 D N -0.786 119.803 120.400 0.315 0.000 2.310 220 D HA -0.088 4.551 4.640 -0.002 0.000 0.212 220 D C 2.154 178.583 176.300 0.214 0.000 0.965 220 D CA 1.102 55.223 54.000 0.202 0.000 0.879 220 D CB -0.657 40.189 40.800 0.077 0.000 0.921 220 D HN 0.542 nan 8.370 nan 0.000 0.510 221 G N 0.574 109.466 108.800 0.153 0.000 2.408 221 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 221 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 221 G C 1.797 176.757 174.900 0.101 0.000 1.150 221 G CA 0.288 45.441 45.100 0.089 0.000 0.776 221 G HN 0.159 nan 8.290 nan 0.000 0.542 222 R N -0.322 120.244 120.500 0.110 0.000 2.152 222 R HA 0.058 4.397 4.340 -0.002 0.000 0.232 222 R C 2.035 178.384 176.300 0.083 0.000 1.117 222 R CA 0.892 57.022 56.100 0.051 0.000 0.981 222 R CB -0.621 29.656 30.300 -0.039 0.000 0.870 222 R HN 0.375 nan 8.270 nan 0.000 0.451 223 F N 0.548 120.520 119.950 0.038 0.000 2.060 223 F HA -0.051 4.475 4.527 -0.002 0.000 0.295 223 F C 2.305 178.161 175.800 0.093 0.000 1.120 223 F CA 1.898 59.941 58.000 0.073 0.000 1.205 223 F CB -0.498 38.507 39.000 0.007 0.000 0.986 223 F HN 0.011 nan 8.300 nan 0.000 0.470 224 K N 0.265 120.807 120.400 0.237 0.000 2.074 224 K HA -0.222 4.096 4.320 -0.002 0.000 0.209 224 K C 1.610 178.316 176.600 0.176 0.000 1.048 224 K CA 2.110 58.476 56.287 0.131 0.000 0.926 224 K CB -0.254 32.121 32.500 -0.209 0.000 0.713 224 K HN 0.163 nan 8.250 nan 0.000 0.444 225 D N 0.820 121.294 120.400 0.123 0.000 2.075 225 D HA -0.140 4.499 4.640 -0.002 0.000 0.196 225 D C 2.013 178.389 176.300 0.127 0.000 0.985 225 D CA 1.384 55.444 54.000 0.101 0.000 0.834 225 D CB -0.370 40.461 40.800 0.052 0.000 0.987 225 D HN 0.264 nan 8.370 nan 0.000 0.452 226 I N 0.332 120.964 120.570 0.104 0.000 2.399 226 I HA -0.286 3.883 4.170 -0.002 0.000 0.254 226 I C 2.124 178.298 176.117 0.095 0.000 1.146 226 I CA 0.719 62.053 61.300 0.057 0.000 1.412 226 I CB -0.162 37.825 38.000 -0.023 0.000 1.076 226 I HN -0.103 nan 8.210 nan 0.000 0.432 227 F N 0.736 120.683 119.950 -0.006 0.000 2.074 227 F HA -0.171 4.355 4.527 -0.002 0.000 0.293 227 F C 2.735 178.546 175.800 0.019 0.000 1.116 227 F CA 1.300 59.303 58.000 0.005 0.000 1.212 227 F CB -0.744 38.246 39.000 -0.015 0.000 0.998 227 F HN -0.014 nan 8.300 nan 0.000 0.471 228 Q N 0.356 120.351 119.800 0.326 0.000 2.133 228 Q HA -0.286 4.053 4.340 -0.002 0.000 0.208 228 Q C 2.217 178.301 176.000 0.139 0.000 0.991 228 Q CA 1.992 57.979 55.803 0.305 0.000 0.867 228 Q CB -0.709 28.197 28.738 0.281 0.000 0.911 228 Q HN 0.572 nan 8.270 nan 0.000 0.417 229 E N -0.006 120.239 120.200 0.074 0.000 2.077 229 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 229 E C 2.033 178.597 176.600 -0.059 0.000 0.989 229 E CA 0.696 57.100 56.400 0.007 0.000 0.800 229 E CB -0.024 29.680 29.700 0.007 0.000 0.746 229 E HN 0.336 nan 8.360 nan 0.000 0.452 230 I N 0.248 120.752 120.570 -0.110 0.000 2.439 230 I HA -0.202 3.967 4.170 -0.002 0.000 0.251 230 I C 2.223 178.149 176.117 -0.318 0.000 1.139 230 I CA 0.557 61.752 61.300 -0.176 0.000 1.438 230 I CB -0.309 37.532 38.000 -0.265 0.000 1.085 230 I HN 0.240 nan 8.210 nan 0.000 0.427 231 Y N 2.441 122.304 120.300 -0.728 0.000 2.060 231 Y HA -0.312 4.237 4.550 -0.002 0.000 0.276 231 Y C 2.239 177.904 175.900 -0.393 0.000 1.127 231 Y CA 1.717 59.260 58.100 -0.927 0.000 1.104 231 Y CB -0.644 37.359 38.460 -0.761 0.000 0.983 231 Y HN 0.183 nan 8.280 nan 0.000 0.483 232 D N 0.046 120.241 120.400 -0.342 0.000 2.265 232 D HA -0.182 4.457 4.640 -0.002 0.000 0.208 232 D C 1.826 177.977 176.300 -0.249 0.000 0.977 232 D CA 1.505 55.306 54.000 -0.332 0.000 0.871 232 D CB -0.167 40.560 40.800 -0.123 0.000 0.925 232 D HN 0.426 nan 8.370 nan 0.000 0.485 233 K N -0.234 120.048 120.400 -0.198 0.000 2.354 233 K HA 0.076 4.395 4.320 -0.002 0.000 0.194 233 K C 1.469 177.968 176.600 -0.168 0.000 1.045 233 K CA 0.279 56.480 56.287 -0.144 0.000 1.026 233 K CB 0.581 33.029 32.500 -0.087 0.000 0.866 233 K HN -0.004 nan 8.250 nan 0.000 0.530 234 Q N -2.155 117.513 119.800 -0.220 0.000 2.167 234 Q HA 0.099 4.437 4.340 -0.002 0.000 0.251 234 Q C 0.355 176.021 176.000 -0.556 0.000 0.768 234 Q CA 0.030 55.631 55.803 -0.336 0.000 0.944 234 Q CB 0.731 29.297 28.738 -0.286 0.000 1.179 234 Q HN 0.175 nan 8.270 nan 0.000 0.478 235 Y N 0.053 120.131 120.300 -0.369 0.000 2.652 235 Y HA 0.194 4.743 4.550 -0.002 0.000 0.275 235 Y C 2.009 177.708 175.900 -0.336 0.000 1.133 235 Y CA 0.045 57.961 58.100 -0.307 0.000 1.246 235 Y CB 0.490 38.597 38.460 -0.588 0.000 1.334 235 Y HN -0.160 nan 8.280 nan 0.000 0.493 236 K N 0.717 120.663 120.400 -0.757 0.000 2.228 236 K HA -0.204 4.115 4.320 -0.002 0.000 0.205 236 K C 1.690 178.188 176.600 -0.171 0.000 1.045 236 K CA 1.832 57.594 56.287 -0.875 0.000 0.931 236 K CB -0.042 31.768 32.500 -1.150 0.000 0.727 236 K HN 0.232 nan 8.250 nan 0.000 0.458 237 S N 1.102 116.724 115.700 -0.129 0.000 2.349 237 S HA -0.188 4.280 4.470 -0.002 0.000 0.216 237 S C 1.828 176.486 174.600 0.095 0.000 1.033 237 S CA 1.445 59.631 58.200 -0.024 0.000 1.021 237 S CB -0.452 62.707 63.200 -0.068 0.000 0.968 237 S HN 0.442 nan 8.310 nan 0.000 0.426 238 Q N -0.005 119.875 119.800 0.133 0.000 2.152 238 Q HA -0.141 4.197 4.340 -0.002 0.000 0.206 238 Q C 1.849 178.030 176.000 0.301 0.000 0.985 238 Q CA 1.350 57.268 55.803 0.192 0.000 0.863 238 Q CB -0.432 28.426 28.738 0.201 0.000 0.904 238 Q HN 0.380 nan 8.270 nan 0.000 0.422 239 F N 1.458 121.522 119.950 0.191 0.000 1.990 239 F HA -0.174 4.352 4.527 -0.002 0.000 0.294 239 F C 2.322 178.270 175.800 0.246 0.000 1.177 239 F CA 1.511 59.681 58.000 0.284 0.000 1.167 239 F CB -0.769 38.535 39.000 0.506 0.000 0.971 239 F HN 0.035 nan 8.300 nan 0.000 0.483 240 E N -0.133 120.345 120.200 0.463 0.000 2.147 240 E HA -0.243 4.106 4.350 -0.002 0.000 0.199 240 E C 1.721 178.441 176.600 0.201 0.000 1.005 240 E CA 1.137 57.723 56.400 0.311 0.000 0.810 240 E CB -0.456 29.375 29.700 0.218 0.000 0.736 240 E HN 0.329 nan 8.360 nan 0.000 0.460 241 A N 0.679 123.596 122.820 0.161 0.000 2.223 241 A HA -0.086 4.233 4.320 -0.002 0.000 0.222 241 A C 1.239 178.875 177.584 0.087 0.000 1.317 241 A CA 0.535 52.633 52.037 0.101 0.000 0.985 241 A CB -0.215 18.829 19.000 0.074 0.000 0.858 241 A HN 0.232 nan 8.150 nan 0.000 0.496 242 Q N -1.128 118.736 119.800 0.107 0.000 1.858 242 Q HA 0.158 4.497 4.340 -0.002 0.000 0.190 242 Q C 0.242 176.298 176.000 0.093 0.000 0.817 242 Q CA 0.071 55.912 55.803 0.063 0.000 0.910 242 Q CB 0.058 28.800 28.738 0.006 0.000 1.248 242 Q HN 0.332 nan 8.270 nan 0.000 0.397 243 K N 0.205 120.698 120.400 0.155 0.000 3.193 243 K HA -0.192 4.127 4.320 -0.002 0.000 0.294 243 K C -0.487 176.303 176.600 0.317 0.000 1.185 243 K CA 1.202 57.616 56.287 0.211 0.000 0.866 243 K CB -1.119 31.471 32.500 0.150 0.000 1.227 243 K HN 0.619 nan 8.250 nan 0.000 0.467 244 I N -0.505 120.242 120.570 0.295 0.000 3.436 244 I HA 0.703 4.872 4.170 -0.002 0.000 0.296 244 I C -0.630 175.831 176.117 0.574 0.000 1.143 244 I CA -0.449 60.977 61.300 0.210 0.000 1.009 244 I CB 1.138 39.074 38.000 -0.107 0.000 1.301 244 I HN 0.302 nan 8.210 nan 0.000 0.503 245 W N 1.506 123.110 121.300 0.506 0.000 2.748 245 W HA 0.269 4.928 4.660 -0.002 0.000 0.436 245 W C -2.500 174.387 176.519 0.613 0.000 1.018 245 W CA -0.915 56.861 57.345 0.718 0.000 1.152 245 W CB 0.488 30.150 29.460 0.338 0.000 1.471 245 W HN 0.595 nan 8.180 nan 0.000 0.594 246 Y N 1.756 122.180 120.300 0.207 0.000 2.524 246 Y HA 0.626 5.175 4.550 -0.002 0.000 0.347 246 Y C -1.108 174.710 175.900 -0.135 0.000 1.005 246 Y CA -0.671 57.268 58.100 -0.269 0.000 1.025 246 Y CB 2.346 40.314 38.460 -0.820 0.000 1.275 246 Y HN 0.551 nan 8.280 nan 0.000 0.460 247 E N 3.342 122.826 120.200 -1.194 0.000 2.372 247 E HA 0.203 4.552 4.350 -0.002 0.000 0.279 247 E C -1.786 174.268 176.600 -0.909 0.000 0.946 247 E CA -0.794 55.091 56.400 -0.859 0.000 0.769 247 E CB 1.658 31.143 29.700 -0.358 0.000 1.230 247 E HN 0.897 nan 8.360 nan 0.000 0.442 248 H N 2.128 120.872 119.070 -0.543 0.000 2.408 248 H HA 0.676 5.231 4.556 -0.002 0.000 0.345 248 H C -0.639 174.598 175.328 -0.152 0.000 1.547 248 H CA 0.392 56.279 56.048 -0.269 0.000 1.447 248 H CB 0.932 30.637 29.762 -0.095 0.000 1.686 248 H HN 0.500 nan 8.280 nan 0.000 0.625 249 R N -0.352 119.598 120.500 -0.917 0.000 3.231 249 R HA 0.266 4.605 4.340 -0.002 0.000 0.279 249 R C -2.100 173.868 176.300 -0.554 0.000 0.990 249 R CA -0.563 55.247 56.100 -0.484 0.000 0.879 249 R CB 0.123 30.249 30.300 -0.291 0.000 1.289 249 R HN 0.474 nan 8.270 nan 0.000 0.529 250 L N 3.746 124.841 121.223 -0.214 0.000 2.343 250 L HA 0.406 4.745 4.340 -0.002 0.000 0.275 250 L C 1.467 178.304 176.870 -0.055 0.000 1.056 250 L CA -0.366 54.417 54.840 -0.094 0.000 0.804 250 L CB 0.957 43.010 42.059 -0.010 0.000 1.203 250 L HN 0.670 nan 8.230 nan 0.000 0.440 251 I N 0.977 121.557 120.570 0.016 0.000 2.185 251 I HA -0.307 3.862 4.170 -0.002 0.000 0.246 251 I C 1.544 177.701 176.117 0.067 0.000 1.088 251 I CA 1.481 62.842 61.300 0.100 0.000 1.347 251 I CB -0.564 37.498 38.000 0.103 0.000 1.041 251 I HN 0.705 nan 8.210 nan 0.000 0.415 252 D N 0.562 120.978 120.400 0.026 0.000 2.178 252 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 252 D C 1.614 177.905 176.300 -0.015 0.000 0.974 252 D CA 1.281 55.289 54.000 0.014 0.000 0.841 252 D CB -0.176 40.629 40.800 0.008 0.000 0.953 252 D HN 0.419 nan 8.370 nan 0.000 0.478 253 D N -0.250 120.123 120.400 -0.045 0.000 2.183 253 D HA -0.020 4.619 4.640 -0.002 0.000 0.205 253 D C 2.128 178.339 176.300 -0.149 0.000 0.962 253 D CA 0.406 54.358 54.000 -0.080 0.000 0.849 253 D CB 0.072 40.825 40.800 -0.079 0.000 0.978 253 D HN -0.015 nan 8.370 nan 0.000 0.488 254 M N 0.630 120.106 119.600 -0.207 0.000 2.077 254 M HA -0.094 4.385 4.480 -0.002 0.000 0.261 254 M C 2.497 178.603 176.300 -0.323 0.000 1.070 254 M CA 0.959 55.994 55.300 -0.442 0.000 1.125 254 M CB -0.911 31.298 32.600 -0.652 0.000 1.339 254 M HN 0.087 nan 8.290 nan 0.000 0.409 255 V N -1.262 118.620 119.914 -0.054 0.000 2.439 255 V HA -0.218 3.901 4.120 -0.002 0.000 0.253 255 V C 2.250 178.367 176.094 0.038 0.000 1.074 255 V CA 1.990 64.353 62.300 0.104 0.000 1.076 255 V CB -1.908 30.007 31.823 0.154 0.000 0.664 255 V HN 0.366 nan 8.190 nan 0.000 0.461 256 A N 0.272 123.076 122.820 -0.027 0.000 1.887 256 A HA -0.018 4.301 4.320 -0.002 0.000 0.212 256 A C 2.248 179.796 177.584 -0.060 0.000 1.198 256 A CA 1.204 53.223 52.037 -0.031 0.000 0.628 256 A CB -0.572 18.408 19.000 -0.033 0.000 0.847 256 A HN 0.612 nan 8.150 nan 0.000 0.449 257 Q N 0.684 120.410 119.800 -0.124 0.000 2.234 257 Q HA -0.071 4.268 4.340 -0.002 0.000 0.206 257 Q C 1.743 177.640 176.000 -0.171 0.000 0.980 257 Q CA 2.288 57.991 55.803 -0.166 0.000 0.869 257 Q CB -0.570 28.017 28.738 -0.252 0.000 0.912 257 Q HN 0.528 nan 8.270 nan 0.000 0.436 258 A N 0.295 123.031 122.820 -0.140 0.000 1.840 258 A HA -0.092 4.227 4.320 -0.002 0.000 0.214 258 A C 2.008 179.769 177.584 0.296 0.000 1.198 258 A CA 1.634 53.735 52.037 0.106 0.000 0.608 258 A CB -0.499 18.625 19.000 0.208 0.000 0.839 258 A HN 0.454 nan 8.150 nan 0.000 0.443 259 M N 0.379 120.073 119.600 0.157 0.000 2.089 259 M HA -0.166 4.313 4.480 -0.002 0.000 0.257 259 M C 0.832 177.116 176.300 -0.027 0.000 1.071 259 M CA 1.505 56.801 55.300 -0.007 0.000 1.096 259 M CB -1.440 31.130 32.600 -0.050 0.000 1.330 259 M HN 0.290 nan 8.290 nan 0.000 0.403 260 K N 0.724 121.124 120.400 0.001 0.000 3.226 260 K HA 0.224 4.543 4.320 -0.002 0.000 0.268 260 K C 0.106 176.727 176.600 0.036 0.000 1.217 260 K CA -0.159 56.127 56.287 -0.002 0.000 1.242 260 K CB -0.054 32.438 32.500 -0.014 0.000 1.389 260 K HN 0.116 nan 8.250 nan 0.000 0.406 261 S N -0.090 115.667 115.700 0.096 0.000 2.596 261 S HA 0.160 4.629 4.470 -0.002 0.000 0.270 261 S C -0.448 174.294 174.600 0.236 0.000 1.155 261 S CA -0.783 57.508 58.200 0.151 0.000 0.827 261 S CB 1.311 64.601 63.200 0.151 0.000 1.130 261 S HN 0.331 nan 8.310 nan 0.000 0.467 262 E N 1.418 121.737 120.200 0.198 0.000 2.403 262 E HA 0.271 4.619 4.350 -0.002 0.000 0.187 262 E C 1.187 177.888 176.600 0.168 0.000 1.073 262 E CA 0.277 56.792 56.400 0.190 0.000 0.888 262 E CB -0.133 29.645 29.700 0.129 0.000 1.035 262 E HN 0.900 nan 8.360 nan 0.000 0.471 263 G N 1.457 110.385 108.800 0.214 0.000 2.564 263 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.273 263 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.273 263 G C 0.623 175.341 174.900 -0.303 0.000 1.242 263 G CA -0.058 44.924 45.100 -0.197 0.000 0.951 263 G HN 0.794 nan 8.290 nan 0.000 0.564 264 G N -2.174 106.123 108.800 -0.838 0.000 2.385 264 G HA2 0.409 4.368 3.960 -0.002 0.000 0.294 264 G HA3 0.409 4.368 3.960 -0.002 0.000 0.294 264 G C 0.003 174.303 174.900 -1.001 0.000 1.070 264 G CA 1.018 45.309 45.100 -1.349 0.000 1.172 264 G HN 2.426 nan 8.290 nan 0.000 0.516 265 F N -1.320 118.163 119.950 -0.778 0.000 2.703 265 F HA 0.714 5.240 4.527 -0.002 0.000 0.308 265 F C -0.612 175.122 175.800 -0.110 0.000 1.126 265 F CA -2.593 55.244 58.000 -0.272 0.000 0.959 265 F CB 0.826 39.708 39.000 -0.196 0.000 1.297 265 F HN 0.028 nan 8.300 nan 0.000 0.441 266 I N 2.866 123.620 120.570 0.306 0.000 2.363 266 I HA 0.031 4.200 4.170 -0.002 0.000 0.292 266 I C -0.841 175.582 176.117 0.510 0.000 1.075 266 I CA -0.270 61.203 61.300 0.289 0.000 1.333 266 I CB 0.316 38.439 38.000 0.204 0.000 1.415 266 I HN 0.731 nan 8.210 nan 0.000 0.502 267 W N 8.057 129.501 121.300 0.241 0.000 2.291 267 W HA 0.606 5.264 4.660 -0.003 0.000 0.312 267 W C -0.569 176.043 176.519 0.155 0.000 1.061 267 W CA -1.876 55.620 57.345 0.252 0.000 1.296 267 W CB 1.248 30.835 29.460 0.211 0.000 1.223 267 W HN 0.558 nan 8.180 nan 0.000 0.421 268 A N 6.266 129.444 122.820 0.595 0.000 2.391 268 A HA 0.489 4.808 4.320 -0.002 0.000 0.316 268 A C -0.313 177.467 177.584 0.326 0.000 1.381 268 A CA -0.251 52.010 52.037 0.373 0.000 0.998 268 A CB -0.285 18.787 19.000 0.119 0.000 1.147 268 A HN 0.586 nan 8.150 nan 0.000 0.545 269 C N 2.418 121.735 119.300 0.028 0.000 2.459 269 C HA 0.642 5.101 4.460 -0.002 0.000 0.374 269 C C 0.431 175.456 174.990 0.059 0.000 1.241 269 C CA -0.352 58.617 59.018 -0.083 0.000 2.352 269 C CB 0.764 28.240 27.740 -0.439 0.000 2.490 269 C HN 0.783 nan 8.230 nan 0.000 0.583 270 K N 3.285 123.669 120.400 -0.027 0.000 2.705 270 K HA 0.319 4.638 4.320 -0.002 0.000 0.238 270 K C -0.886 175.609 176.600 -0.174 0.000 0.996 270 K CA 0.092 56.272 56.287 -0.178 0.000 1.007 270 K CB 0.518 32.748 32.500 -0.450 0.000 1.206 270 K HN 1.002 nan 8.250 nan 0.000 0.488 271 N N 0.168 118.790 118.700 -0.130 0.000 3.312 271 N HA 0.447 5.186 4.740 -0.002 0.000 0.361 271 N C 0.145 175.562 175.510 -0.155 0.000 1.476 271 N CA -0.711 52.258 53.050 -0.136 0.000 0.669 271 N CB -0.013 38.407 38.487 -0.111 0.000 1.629 271 N HN 0.260 nan 8.380 nan 0.000 0.612 282 A N -1.731 120.972 122.820 -0.194 0.000 3.232 282 A HA 0.478 4.797 4.320 -0.002 0.000 0.238 282 A C 0.559 178.108 177.584 -0.059 0.000 1.344 282 A CA 2.140 54.123 52.037 -0.090 0.000 0.875 282 A CB -2.443 16.529 19.000 -0.046 0.000 1.070 282 A HN 2.951 nan 8.150 nan 0.000 0.653 283 Q N -0.180 119.582 119.800 -0.063 0.000 2.294 283 Q HA 0.634 4.973 4.340 -0.002 0.000 0.257 283 Q C 0.651 176.637 176.000 -0.022 0.000 0.955 283 Q CA 0.689 56.468 55.803 -0.040 0.000 0.936 283 Q CB 1.096 29.808 28.738 -0.043 0.000 1.188 283 Q HN 2.353 nan 8.270 nan 0.000 0.420 284 G N -1.059 107.737 108.800 -0.007 0.000 2.798 284 G HA2 0.749 4.708 3.960 -0.002 0.000 0.286 284 G HA3 0.749 4.708 3.960 -0.002 0.000 0.286 284 G C -0.206 174.708 174.900 0.023 0.000 1.389 284 G CA 0.104 45.216 45.100 0.020 0.000 0.894 284 G HN 1.402 nan 8.290 nan 0.000 0.488 285 Y N -1.476 118.851 120.300 0.045 0.000 2.335 285 Y HA 0.536 5.085 4.550 -0.002 0.000 0.348 285 Y C 1.613 177.530 175.900 0.028 0.000 1.280 285 Y CA 0.281 58.399 58.100 0.029 0.000 1.504 285 Y CB -0.085 38.392 38.460 0.028 0.000 1.366 285 Y HN 2.632 nan 8.280 nan 0.000 0.621 286 G N -0.642 108.163 108.800 0.007 0.000 2.503 286 G HA2 0.205 4.164 3.960 -0.002 0.000 0.235 286 G HA3 0.205 4.164 3.960 -0.002 0.000 0.235 286 G C 0.051 174.936 174.900 -0.026 0.000 1.179 286 G CA 0.461 45.559 45.100 -0.004 0.000 0.944 286 G HN 2.301 nan 8.290 nan 0.000 0.580 287 S N -0.928 114.749 115.700 -0.038 0.000 2.521 287 S HA 0.661 5.130 4.470 -0.002 0.000 0.295 287 S C 1.335 175.897 174.600 -0.064 0.000 1.098 287 S CA 0.042 58.203 58.200 -0.065 0.000 0.999 287 S CB 1.486 64.631 63.200 -0.091 0.000 1.034 287 S HN 0.906 nan 8.310 nan 0.000 0.483 288 L N 3.892 125.070 121.223 -0.076 0.000 2.201 288 L HA 0.093 4.431 4.340 -0.002 0.000 0.212 288 L C 2.550 179.391 176.870 -0.047 0.000 1.105 288 L CA 1.246 56.061 54.840 -0.041 0.000 0.775 288 L CB -0.513 41.524 42.059 -0.037 0.000 0.913 288 L HN 0.901 nan 8.230 nan 0.000 0.440 289 G N -0.674 108.012 108.800 -0.190 0.000 2.535 289 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.218 289 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.218 289 G C 1.383 176.254 174.900 -0.047 0.000 1.122 289 G CA 0.342 45.306 45.100 -0.227 0.000 0.769 289 G HN 0.186 nan 8.290 nan 0.000 0.549 290 M N -0.050 119.519 119.600 -0.052 0.000 2.333 290 M HA 0.392 4.871 4.480 -0.002 0.000 0.257 290 M C 0.432 176.687 176.300 -0.075 0.000 1.078 290 M CA 0.035 55.280 55.300 -0.093 0.000 1.005 290 M CB 0.221 32.756 32.600 -0.109 0.000 1.444 290 M HN 0.034 nan 8.290 nan 0.000 0.496 291 M N 2.109 121.713 119.600 0.008 0.000 2.193 291 M HA 0.194 4.673 4.480 -0.002 0.000 0.342 291 M C -0.115 176.203 176.300 0.031 0.000 1.413 291 M CA 0.406 55.712 55.300 0.011 0.000 1.191 291 M CB -0.091 32.528 32.600 0.031 0.000 1.633 291 M HN 0.052 nan 8.290 nan 0.000 0.458 292 T N 1.429 115.986 114.554 0.005 0.000 2.918 292 T HA 0.486 4.834 4.350 -0.002 0.000 0.283 292 T C 0.156 174.880 174.700 0.040 0.000 1.001 292 T CA -0.678 61.450 62.100 0.046 0.000 1.041 292 T CB 1.711 70.637 68.868 0.096 0.000 1.028 292 T HN 0.631 nan 8.240 nan 0.000 0.511 293 S N 0.685 116.412 115.700 0.044 0.000 2.547 293 S HA 0.648 5.117 4.470 -0.002 0.000 0.281 293 S C -1.475 173.161 174.600 0.060 0.000 1.118 293 S CA -0.651 57.575 58.200 0.042 0.000 0.947 293 S CB 1.013 64.211 63.200 -0.003 0.000 1.053 293 S HN 0.505 nan 8.310 nan 0.000 0.482 294 V N 4.837 124.812 119.914 0.102 0.000 2.525 294 V HA 0.487 4.606 4.120 -0.002 0.000 0.299 294 V C -0.708 175.464 176.094 0.129 0.000 1.034 294 V CA -0.758 61.603 62.300 0.101 0.000 0.863 294 V CB 1.532 33.428 31.823 0.121 0.000 0.999 294 V HN 0.866 nan 8.190 nan 0.000 0.423 295 L N 7.000 128.258 121.223 0.058 0.000 2.325 295 L HA 0.467 4.806 4.340 -0.002 0.000 0.284 295 L C -0.238 176.684 176.870 0.086 0.000 1.089 295 L CA 0.478 55.353 54.840 0.059 0.000 0.836 295 L CB 1.031 43.092 42.059 0.002 0.000 1.184 295 L HN 0.477 nan 8.230 nan 0.000 0.444 296 V N 5.444 125.484 119.914 0.209 0.000 2.318 296 V HA 0.244 4.363 4.120 -0.002 0.000 0.271 296 V C 0.208 176.417 176.094 0.191 0.000 1.030 296 V CA -0.698 61.723 62.300 0.202 0.000 0.844 296 V CB 0.618 32.646 31.823 0.340 0.000 1.015 296 V HN 0.848 nan 8.190 nan 0.000 0.460 297 C N 7.172 126.537 119.300 0.109 0.000 2.652 297 C HA 0.221 4.680 4.460 -0.002 0.000 0.412 297 C C -0.323 174.757 174.990 0.150 0.000 1.294 297 C CA -0.781 58.304 59.018 0.112 0.000 2.127 297 C CB 0.649 28.429 27.740 0.068 0.000 2.691 297 C HN 0.654 nan 8.230 nan 0.000 0.615 298 P HA -0.144 nan 4.420 nan 0.000 0.218 298 P C 0.999 178.381 177.300 0.137 0.000 1.148 298 P CA 1.655 64.876 63.100 0.203 0.000 0.822 298 P CB -0.092 31.734 31.700 0.211 0.000 0.784 299 D N -1.254 119.203 120.400 0.095 0.000 2.265 299 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 299 D C 1.617 177.963 176.300 0.078 0.000 0.977 299 D CA 1.509 55.544 54.000 0.059 0.000 0.871 299 D CB -1.266 39.565 40.800 0.051 0.000 0.925 299 D HN 0.279 nan 8.370 nan 0.000 0.485 300 G N 0.403 109.276 108.800 0.121 0.000 2.234 300 G HA2 -0.428 3.531 3.960 -0.002 0.000 0.260 300 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.260 300 G C 1.077 176.094 174.900 0.195 0.000 0.987 300 G CA 0.832 46.025 45.100 0.154 0.000 0.625 300 G HN 0.655 nan 8.290 nan 0.000 0.532 301 K N -0.788 119.713 120.400 0.168 0.000 2.262 301 K HA 0.282 4.601 4.320 -0.002 0.000 0.200 301 K C 0.697 177.489 176.600 0.320 0.000 1.058 301 K CA 0.924 57.342 56.287 0.218 0.000 0.974 301 K CB -0.003 32.563 32.500 0.110 0.000 0.910 301 K HN 0.224 nan 8.250 nan 0.000 0.484 302 T N 2.157 116.801 114.554 0.150 0.000 2.832 302 T HA 0.399 4.748 4.350 -0.002 0.000 0.296 302 T C -0.693 173.979 174.700 -0.047 0.000 0.968 302 T CA -0.499 61.647 62.100 0.076 0.000 1.107 302 T CB 1.589 70.479 68.868 0.038 0.000 0.916 302 T HN -0.023 nan 8.240 nan 0.000 0.517 303 V N 2.549 122.377 119.914 -0.143 0.000 2.971 303 V HA 0.496 4.615 4.120 -0.002 0.000 0.309 303 V C -0.539 175.487 176.094 -0.113 0.000 1.130 303 V CA -0.826 61.325 62.300 -0.249 0.000 0.964 303 V CB 2.367 33.764 31.823 -0.710 0.000 1.029 303 V HN 0.867 nan 8.190 nan 0.000 0.427 304 E N 2.755 122.911 120.200 -0.074 0.000 2.731 304 E HA 0.553 4.902 4.350 -0.002 0.000 0.248 304 E C -0.504 176.074 176.600 -0.037 0.000 1.084 304 E CA -0.403 55.966 56.400 -0.051 0.000 0.776 304 E CB 1.573 31.242 29.700 -0.051 0.000 1.404 304 E HN 0.875 nan 8.360 nan 0.000 0.395 305 A N 3.991 126.792 122.820 -0.032 0.000 2.425 305 A HA 0.424 4.743 4.320 -0.002 0.000 0.249 305 A C -0.014 177.570 177.584 -0.001 0.000 1.084 305 A CA 0.060 52.097 52.037 -0.001 0.000 0.781 305 A CB 0.346 19.354 19.000 0.014 0.000 1.019 305 A HN 0.713 nan 8.150 nan 0.000 0.490 306 E N 0.429 120.639 120.200 0.018 0.000 2.388 306 E HA 0.568 4.917 4.350 -0.002 0.000 0.280 306 E C -0.633 175.962 176.600 -0.009 0.000 1.019 306 E CA -0.766 55.634 56.400 0.001 0.000 0.806 306 E CB 1.041 30.695 29.700 -0.076 0.000 1.246 306 E HN 1.025 nan 8.360 nan 0.000 0.443 307 A N 1.272 124.062 122.820 -0.050 0.000 2.540 307 A HA 0.428 4.746 4.320 -0.002 0.000 0.239 307 A C 1.155 178.597 177.584 -0.237 0.000 1.061 307 A CA 0.533 52.453 52.037 -0.196 0.000 0.758 307 A CB 0.340 18.988 19.000 -0.585 0.000 0.991 307 A HN 0.881 nan 8.150 nan 0.000 0.502 308 A N 2.194 124.937 122.820 -0.128 0.000 2.014 308 A HA 0.058 4.377 4.320 -0.002 0.000 0.218 308 A C 1.198 178.737 177.584 -0.076 0.000 1.163 308 A CA 1.230 53.222 52.037 -0.075 0.000 0.652 308 A CB -0.779 18.212 19.000 -0.014 0.000 0.808 308 A HN 1.024 nan 8.150 nan 0.000 0.449 309 H N -1.347 117.705 119.070 -0.029 0.000 2.548 309 H HA 0.527 5.083 4.556 -0.000 0.000 0.366 309 H C 0.736 176.036 175.328 -0.046 0.000 1.433 309 H CA -0.153 55.869 56.048 -0.043 0.000 1.443 309 H CB 0.284 30.015 29.762 -0.053 0.000 1.594 309 H HN 0.089 nan 8.280 nan 0.000 0.608 310 G N -1.171 107.703 108.800 0.124 0.000 2.574 310 G HA2 0.141 4.100 3.960 -0.002 0.000 0.248 310 G HA3 0.141 4.100 3.960 -0.002 0.000 0.248 310 G C 0.950 175.913 174.900 0.104 0.000 1.422 310 G CA 0.075 45.198 45.100 0.038 0.000 1.051 310 G HN 0.787 nan 8.290 nan 0.000 0.560 311 T N -2.638 111.934 114.554 0.030 0.000 3.113 311 T HA 0.072 4.421 4.350 -0.002 0.000 0.263 311 T C 0.788 175.518 174.700 0.049 0.000 1.143 311 T CA 0.591 62.698 62.100 0.012 0.000 1.090 311 T CB -0.381 68.454 68.868 -0.056 0.000 0.922 311 T HN 1.329 nan 8.240 nan 0.000 0.521 312 V N 1.563 121.511 119.914 0.056 0.000 6.125 312 V HA -0.253 3.866 4.120 -0.002 0.000 0.281 312 V C 1.571 177.730 176.094 0.109 0.000 0.591 312 V CA 0.844 63.141 62.300 -0.004 0.000 0.617 312 V CB -3.347 28.378 31.823 -0.163 0.000 0.336 312 V HN 0.694 nan 8.190 nan 0.000 0.650 313 T N -0.200 114.432 114.554 0.131 0.000 2.746 313 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 313 T C 1.841 176.693 174.700 0.253 0.000 1.039 313 T CA 1.822 64.047 62.100 0.210 0.000 1.142 313 T CB -0.111 68.856 68.868 0.165 0.000 0.866 313 T HN 0.720 nan 8.240 nan 0.000 0.444 314 R N -0.093 120.532 120.500 0.210 0.000 2.105 314 R HA -0.171 4.168 4.340 -0.002 0.000 0.239 314 R C 2.252 178.702 176.300 0.250 0.000 1.135 314 R CA 1.535 57.757 56.100 0.204 0.000 0.967 314 R CB -0.206 30.203 30.300 0.181 0.000 0.861 314 R HN 0.475 nan 8.270 nan 0.000 0.442 315 H N -1.664 117.474 119.070 0.114 0.000 2.395 315 H HA -0.114 4.440 4.556 -0.003 0.000 0.299 315 H C 1.404 176.865 175.328 0.222 0.000 1.070 315 H CA 1.618 57.743 56.048 0.128 0.000 1.356 315 H CB -0.404 29.409 29.762 0.085 0.000 1.401 315 H HN 0.250 nan 8.280 nan 0.000 0.524 316 Y N 1.639 122.092 120.300 0.254 0.000 2.163 316 Y HA -0.190 4.359 4.550 -0.003 0.000 0.288 316 Y C 2.144 178.197 175.900 0.255 0.000 1.136 316 Y CA 1.182 59.438 58.100 0.261 0.000 1.147 316 Y CB 0.066 38.649 38.460 0.206 0.000 0.987 316 Y HN -0.064 nan 8.280 nan 0.000 0.509 317 R N 0.087 120.692 120.500 0.175 0.000 2.096 317 R HA -0.230 4.109 4.340 -0.002 0.000 0.240 317 R C 2.322 178.622 176.300 -0.000 0.000 1.139 317 R CA 2.127 58.252 56.100 0.040 0.000 0.952 317 R CB -1.216 29.132 30.300 0.081 0.000 0.854 317 R HN 0.478 nan 8.270 nan 0.000 0.436 318 M N -0.750 118.881 119.600 0.053 0.000 2.065 318 M HA -0.228 4.251 4.480 -0.002 0.000 0.259 318 M C 2.243 178.574 176.300 0.051 0.000 1.069 318 M CA 1.811 57.131 55.300 0.034 0.000 1.110 318 M CB -0.656 31.955 32.600 0.018 0.000 1.328 318 M HN 0.061 nan 8.290 nan 0.000 0.405 319 Y N 1.335 121.630 120.300 -0.008 0.000 2.151 319 Y HA -0.313 4.236 4.550 -0.003 0.000 0.284 319 Y C 2.261 178.113 175.900 -0.079 0.000 1.166 319 Y CA 1.973 60.082 58.100 0.015 0.000 1.163 319 Y CB -0.441 38.072 38.460 0.089 0.000 0.974 319 Y HN 0.291 nan 8.280 nan 0.000 0.511 320 Q N -0.029 119.587 119.800 -0.307 0.000 2.079 320 Q HA -0.158 4.181 4.340 -0.002 0.000 0.200 320 Q C 1.990 177.842 176.000 -0.247 0.000 0.974 320 Q CA 1.591 57.166 55.803 -0.380 0.000 0.840 320 Q CB -0.137 28.396 28.738 -0.341 0.000 0.898 320 Q HN 0.470 nan 8.270 nan 0.000 0.430 321 K N -0.679 119.628 120.400 -0.155 0.000 2.515 321 K HA -0.025 4.293 4.320 -0.002 0.000 0.196 321 K C 1.017 177.552 176.600 -0.108 0.000 1.038 321 K CA 0.607 56.832 56.287 -0.103 0.000 0.967 321 K CB 0.201 32.665 32.500 -0.059 0.000 0.780 321 K HN 0.403 nan 8.250 nan 0.000 0.483 322 G N 1.188 109.896 108.800 -0.153 0.000 2.195 322 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.246 322 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.246 322 G C -0.120 174.749 174.900 -0.052 0.000 0.984 322 G CA -0.155 44.864 45.100 -0.134 0.000 0.633 322 G HN 0.351 nan 8.290 nan 0.000 0.525 323 Q N 0.644 120.432 119.800 -0.021 0.000 2.395 323 Q HA 0.396 4.735 4.340 -0.002 0.000 0.271 323 Q C 0.504 176.554 176.000 0.084 0.000 1.026 323 Q CA 0.209 56.025 55.803 0.022 0.000 0.900 323 Q CB 0.640 29.385 28.738 0.012 0.000 1.266 323 Q HN 0.520 nan 8.270 nan 0.000 0.430 324 E N 1.214 121.471 120.200 0.095 0.000 2.344 324 E HA 0.055 4.404 4.350 -0.002 0.000 0.270 324 E C -0.875 175.817 176.600 0.154 0.000 1.021 324 E CA -0.211 56.286 56.400 0.162 0.000 0.887 324 E CB 0.621 30.411 29.700 0.150 0.000 0.997 324 E HN 0.580 nan 8.360 nan 0.000 0.429 325 T N 0.824 115.514 114.554 0.226 0.000 2.918 325 T HA 0.377 4.725 4.350 -0.002 0.000 0.286 325 T C -0.054 174.734 174.700 0.147 0.000 1.026 325 T CA -0.954 61.217 62.100 0.119 0.000 1.031 325 T CB 1.722 70.701 68.868 0.186 0.000 1.046 325 T HN 0.197 nan 8.240 nan 0.000 0.479 326 S N 1.546 117.285 115.700 0.065 0.000 2.112 326 S HA 0.421 4.890 4.470 -0.002 0.000 0.151 326 S C -0.380 174.298 174.600 0.128 0.000 1.723 326 S CA -0.645 57.608 58.200 0.088 0.000 1.263 326 S CB -0.433 62.744 63.200 -0.038 0.000 1.194 326 S HN 0.829 nan 8.310 nan 0.000 0.419 327 T N 3.306 117.949 114.554 0.148 0.000 2.856 327 T HA 0.290 4.639 4.350 -0.002 0.000 0.292 327 T C 0.161 174.816 174.700 -0.074 0.000 0.980 327 T CA -0.578 61.536 62.100 0.024 0.000 1.091 327 T CB 0.602 69.477 68.868 0.012 0.000 0.936 327 T HN 0.416 nan 8.240 nan 0.000 0.503 328 N N 4.343 122.943 118.700 -0.168 0.000 2.399 328 N HA 0.130 4.869 4.740 -0.002 0.000 0.259 328 N C -1.447 174.073 175.510 0.017 0.000 1.160 328 N CA -2.005 50.961 53.050 -0.139 0.000 0.946 328 N CB 1.183 39.548 38.487 -0.202 0.000 1.156 328 N HN 0.345 nan 8.380 nan 0.000 0.489 329 P HA -0.015 nan 4.420 nan 0.000 0.241 329 P C 1.549 179.017 177.300 0.279 0.000 1.191 329 P CA 0.099 63.337 63.100 0.231 0.000 0.771 329 P CB 0.574 32.412 31.700 0.229 0.000 0.929 330 I N 1.190 121.924 120.570 0.273 0.000 2.151 330 I HA -0.240 3.929 4.170 -0.002 0.000 0.243 330 I C 2.504 178.780 176.117 0.265 0.000 1.080 330 I CA 1.552 63.015 61.300 0.272 0.000 1.339 330 I CB -1.898 36.167 38.000 0.109 0.000 1.039 330 I HN -0.029 nan 8.210 nan 0.000 0.409 331 A N 0.711 123.662 122.820 0.218 0.000 1.873 331 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 331 A C 2.554 180.319 177.584 0.301 0.000 1.193 331 A CA 2.603 54.780 52.037 0.234 0.000 0.629 331 A CB -0.948 18.255 19.000 0.338 0.000 0.826 331 A HN 0.498 nan 8.150 nan 0.000 0.447 332 S N -0.166 115.748 115.700 0.356 0.000 2.402 332 S HA -0.047 4.422 4.470 -0.002 0.000 0.229 332 S C 1.764 176.604 174.600 0.399 0.000 1.021 332 S CA 1.325 59.780 58.200 0.426 0.000 0.974 332 S CB -0.475 63.036 63.200 0.519 0.000 0.800 332 S HN 0.524 nan 8.310 nan 0.000 0.484 333 I N 0.265 121.042 120.570 0.345 0.000 2.315 333 I HA -0.134 4.035 4.170 -0.002 0.000 0.248 333 I C 1.701 177.982 176.117 0.274 0.000 1.117 333 I CA 1.255 62.712 61.300 0.261 0.000 1.404 333 I CB -0.254 37.874 38.000 0.215 0.000 1.071 333 I HN 0.197 nan 8.210 nan 0.000 0.419 334 F N 0.732 120.756 119.950 0.123 0.000 2.456 334 F HA 0.025 4.551 4.527 -0.001 0.000 0.298 334 F C 2.491 178.351 175.800 0.099 0.000 1.104 334 F CA 0.739 58.795 58.000 0.092 0.000 1.435 334 F CB -0.743 38.302 39.000 0.075 0.000 1.078 334 F HN -0.036 nan 8.300 nan 0.000 0.546 335 A N -0.641 122.347 122.820 0.281 0.000 1.908 335 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 335 A C 2.016 179.619 177.584 0.031 0.000 1.181 335 A CA 1.638 53.762 52.037 0.146 0.000 0.627 335 A CB -1.303 17.816 19.000 0.197 0.000 0.818 335 A HN 0.511 nan 8.150 nan 0.000 0.445 336 W N 0.425 121.729 121.300 0.006 0.000 2.407 336 W HA -0.114 4.544 4.660 -0.003 0.000 0.305 336 W C 2.987 179.490 176.519 -0.026 0.000 1.196 336 W CA 2.269 59.582 57.345 -0.054 0.000 1.311 336 W CB -0.683 28.669 29.460 -0.181 0.000 1.135 336 W HN 0.477 nan 8.180 nan 0.000 0.514 337 T N -1.409 113.216 114.554 0.119 0.000 2.821 337 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 337 T C 1.844 176.538 174.700 -0.009 0.000 1.046 337 T CA 0.915 62.983 62.100 -0.054 0.000 1.139 337 T CB -0.259 68.375 68.868 -0.390 0.000 0.871 337 T HN -0.067 nan 8.240 nan 0.000 0.454 338 R N 1.293 121.812 120.500 0.032 0.000 2.073 338 R HA 0.175 4.513 4.340 -0.002 0.000 0.229 338 R C 2.941 179.297 176.300 0.094 0.000 1.120 338 R CA 1.346 57.486 56.100 0.067 0.000 0.967 338 R CB -1.542 28.815 30.300 0.096 0.000 0.862 338 R HN 0.579 nan 8.270 nan 0.000 0.436 339 G N 1.540 110.385 108.800 0.076 0.000 2.446 339 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.217 339 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.217 339 G C 1.629 176.618 174.900 0.149 0.000 1.168 339 G CA 0.444 45.592 45.100 0.081 0.000 0.771 339 G HN 0.168 nan 8.290 nan 0.000 0.551 340 L N 0.631 121.955 121.223 0.168 0.000 2.056 340 L HA -0.036 4.303 4.340 -0.002 0.000 0.207 340 L C 3.443 180.401 176.870 0.146 0.000 1.078 340 L CA 0.949 55.907 54.840 0.196 0.000 0.749 340 L CB -0.509 41.720 42.059 0.284 0.000 0.901 340 L HN 0.314 nan 8.230 nan 0.000 0.433 341 A N -0.426 122.460 122.820 0.110 0.000 1.940 341 A HA -0.314 4.005 4.320 -0.002 0.000 0.219 341 A C 2.102 179.742 177.584 0.093 0.000 1.176 341 A CA 2.216 54.297 52.037 0.073 0.000 0.631 341 A CB -0.818 18.203 19.000 0.034 0.000 0.814 341 A HN 0.545 nan 8.150 nan 0.000 0.446 342 H N -1.180 117.914 119.070 0.039 0.000 2.448 342 H HA 0.040 4.595 4.556 -0.002 0.000 0.292 342 H C 2.166 177.523 175.328 0.049 0.000 1.035 342 H CA 1.476 57.546 56.048 0.038 0.000 1.349 342 H CB 0.010 29.794 29.762 0.038 0.000 1.425 342 H HN 0.369 nan 8.280 nan 0.000 0.539 343 R N 0.747 121.307 120.500 0.099 0.000 2.073 343 R HA -0.036 4.303 4.340 -0.002 0.000 0.234 343 R C 2.283 178.586 176.300 0.004 0.000 1.134 343 R CA 1.657 57.791 56.100 0.058 0.000 0.952 343 R CB -0.931 29.440 30.300 0.118 0.000 0.850 343 R HN 0.377 nan 8.270 nan 0.000 0.433 344 A N 0.887 123.725 122.820 0.030 0.000 1.933 344 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 344 A C 2.120 179.690 177.584 -0.023 0.000 1.175 344 A CA 1.723 53.774 52.037 0.024 0.000 0.628 344 A CB -0.627 18.408 19.000 0.058 0.000 0.814 344 A HN 0.463 nan 8.150 nan 0.000 0.444 345 K N -0.118 120.239 120.400 -0.072 0.000 2.057 345 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 345 K C 1.787 178.307 176.600 -0.134 0.000 1.049 345 K CA 1.466 57.688 56.287 -0.108 0.000 0.931 345 K CB -0.316 32.094 32.500 -0.151 0.000 0.714 345 K HN 0.473 nan 8.250 nan 0.000 0.440 346 L N 0.736 121.839 121.223 -0.200 0.000 2.201 346 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 346 L C 1.012 177.847 176.870 -0.059 0.000 1.105 346 L CA 0.915 55.667 54.840 -0.145 0.000 0.775 346 L CB -0.128 41.836 42.059 -0.160 0.000 0.913 346 L HN 0.196 nan 8.230 nan 0.000 0.440 347 D N -1.142 119.236 120.400 -0.037 0.000 2.398 347 D HA 0.020 4.658 4.640 -0.002 0.000 0.210 347 D C 0.138 176.435 176.300 -0.006 0.000 1.094 347 D CA -0.023 53.973 54.000 -0.008 0.000 0.839 347 D CB -0.077 40.730 40.800 0.011 0.000 0.963 347 D HN 0.157 nan 8.370 nan 0.000 0.506 348 N N 1.762 120.453 118.700 -0.015 0.000 2.699 348 N HA -0.201 4.538 4.740 -0.002 0.000 0.256 348 N C -0.395 175.120 175.510 0.008 0.000 0.993 348 N CA 0.003 53.050 53.050 -0.006 0.000 0.759 348 N CB -0.812 37.671 38.487 -0.007 0.000 0.906 348 N HN 0.102 nan 8.380 nan 0.000 0.541 349 N N 1.345 120.056 118.700 0.018 0.000 2.663 349 N HA 0.070 4.808 4.740 -0.002 0.000 0.250 349 N C 0.883 176.425 175.510 0.053 0.000 1.129 349 N CA 0.150 53.220 53.050 0.034 0.000 0.995 349 N CB 0.564 39.077 38.487 0.043 0.000 1.324 349 N HN 0.306 nan 8.380 nan 0.000 0.512 350 K N 1.718 122.145 120.400 0.045 0.000 2.034 350 K HA -0.245 4.074 4.320 -0.002 0.000 0.214 350 K C 1.178 177.845 176.600 0.112 0.000 1.051 350 K CA 1.804 58.128 56.287 0.061 0.000 0.931 350 K CB 0.168 32.685 32.500 0.029 0.000 0.715 350 K HN 0.384 nan 8.250 nan 0.000 0.446 351 E N 0.996 121.251 120.200 0.092 0.000 2.023 351 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 351 E C 1.917 178.654 176.600 0.230 0.000 1.003 351 E CA 1.043 57.525 56.400 0.136 0.000 0.809 351 E CB -0.444 29.299 29.700 0.072 0.000 0.755 351 E HN 0.122 nan 8.360 nan 0.000 0.449 352 L N 0.790 122.110 121.223 0.161 0.000 1.990 352 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 352 L C 2.137 179.136 176.870 0.215 0.000 1.072 352 L CA 2.331 57.284 54.840 0.188 0.000 0.755 352 L CB -1.009 41.124 42.059 0.124 0.000 0.889 352 L HN 0.160 nan 8.230 nan 0.000 0.432 353 A N -1.186 121.724 122.820 0.151 0.000 1.948 353 A HA -0.304 4.015 4.320 -0.002 0.000 0.220 353 A C 2.280 179.930 177.584 0.111 0.000 1.177 353 A CA 2.098 54.199 52.037 0.107 0.000 0.636 353 A CB -1.208 17.838 19.000 0.077 0.000 0.815 353 A HN 0.616 nan 8.150 nan 0.000 0.449 354 F N -0.798 119.179 119.950 0.044 0.000 2.163 354 F HA -0.040 4.487 4.527 -0.001 0.000 0.297 354 F C 1.868 177.680 175.800 0.021 0.000 1.094 354 F CA 1.625 59.638 58.000 0.022 0.000 1.290 354 F CB -0.421 38.596 39.000 0.029 0.000 1.017 354 F HN 0.278 nan 8.300 nan 0.000 0.483 355 F N 1.225 121.164 119.950 -0.020 0.000 2.075 355 F HA -0.099 4.428 4.527 -0.001 0.000 0.297 355 F C 2.380 178.043 175.800 -0.229 0.000 1.113 355 F CA 1.821 59.735 58.000 -0.144 0.000 1.218 355 F CB -1.127 37.875 39.000 0.004 0.000 0.984 355 F HN 0.016 nan 8.300 nan 0.000 0.472 356 A N 0.432 123.209 122.820 -0.072 0.000 1.915 356 A HA -0.378 3.941 4.320 -0.002 0.000 0.220 356 A C 2.021 179.365 177.584 -0.401 0.000 1.198 356 A CA 2.459 54.376 52.037 -0.199 0.000 0.647 356 A CB -1.474 17.523 19.000 -0.005 0.000 0.825 356 A HN 0.639 nan 8.150 nan 0.000 0.456 357 N N -0.370 118.113 118.700 -0.361 0.000 2.216 357 N HA 0.035 4.774 4.740 -0.002 0.000 0.183 357 N C 1.702 176.902 175.510 -0.516 0.000 1.017 357 N CA 1.774 54.593 53.050 -0.386 0.000 0.861 357 N CB -0.380 37.932 38.487 -0.291 0.000 0.986 357 N HN 0.354 nan 8.380 nan 0.000 0.428 358 A N 0.361 122.745 122.820 -0.727 0.000 1.902 358 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 358 A C 2.090 179.307 177.584 -0.612 0.000 1.181 358 A CA 1.231 52.834 52.037 -0.725 0.000 0.623 358 A CB -0.895 17.573 19.000 -0.887 0.000 0.818 358 A HN 0.397 nan 8.150 nan 0.000 0.443 359 L N 0.165 120.905 121.223 -0.805 0.000 2.056 359 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 359 L C 2.107 178.652 176.870 -0.541 0.000 1.078 359 L CA 2.268 56.669 54.840 -0.731 0.000 0.749 359 L CB -0.815 40.661 42.059 -0.971 0.000 0.901 359 L HN 0.522 nan 8.230 nan 0.000 0.433 360 E N -0.590 119.232 120.200 -0.630 0.000 2.077 360 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 360 E C 2.043 178.527 176.600 -0.193 0.000 0.989 360 E CA 1.432 57.419 56.400 -0.689 0.000 0.800 360 E CB -0.062 29.208 29.700 -0.717 0.000 0.746 360 E HN 0.609 nan 8.360 nan 0.000 0.452 361 E N 0.230 120.297 120.200 -0.221 0.000 2.031 361 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 361 E C 2.223 178.776 176.600 -0.078 0.000 0.994 361 E CA 1.309 57.639 56.400 -0.116 0.000 0.800 361 E CB 0.040 29.635 29.700 -0.174 0.000 0.752 361 E HN 0.054 nan 8.360 nan 0.000 0.447 362 V N 1.021 120.842 119.914 -0.156 0.000 2.392 362 V HA -0.273 3.845 4.120 -0.002 0.000 0.249 362 V C 2.251 178.311 176.094 -0.057 0.000 1.059 362 V CA 1.901 64.124 62.300 -0.127 0.000 1.051 362 V CB -0.460 31.240 31.823 -0.205 0.000 0.658 362 V HN 0.203 nan 8.190 nan 0.000 0.455 363 S N -0.124 115.567 115.700 -0.015 0.000 2.368 363 S HA -0.065 4.403 4.470 -0.002 0.000 0.225 363 S C 1.855 176.577 174.600 0.203 0.000 1.030 363 S CA 1.631 59.904 58.200 0.122 0.000 0.999 363 S CB -0.257 63.142 63.200 0.331 0.000 0.844 363 S HN 0.538 nan 8.310 nan 0.000 0.459 364 I N 1.429 122.120 120.570 0.201 0.000 2.277 364 I HA -0.108 4.061 4.170 -0.002 0.000 0.243 364 I C 2.370 178.565 176.117 0.131 0.000 1.094 364 I CA 1.063 62.465 61.300 0.170 0.000 1.393 364 I CB -0.439 37.661 38.000 0.167 0.000 1.078 364 I HN 0.274 nan 8.210 nan 0.000 0.417 365 E N 0.476 120.732 120.200 0.094 0.000 2.204 365 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 365 E C 2.058 178.728 176.600 0.117 0.000 0.990 365 E CA 1.603 58.052 56.400 0.083 0.000 0.821 365 E CB -0.161 29.565 29.700 0.042 0.000 0.750 365 E HN 0.456 nan 8.360 nan 0.000 0.477 366 T N 1.299 115.925 114.554 0.120 0.000 2.701 366 T HA -0.091 4.258 4.350 -0.002 0.000 0.263 366 T C 1.987 176.879 174.700 0.321 0.000 1.040 366 T CA 0.835 63.043 62.100 0.181 0.000 1.147 366 T CB -0.139 68.763 68.868 0.057 0.000 0.865 366 T HN 0.110 nan 8.240 nan 0.000 0.426 367 I N 1.111 121.864 120.570 0.306 0.000 2.179 367 I HA -0.160 4.009 4.170 -0.002 0.000 0.242 367 I C 2.555 178.777 176.117 0.174 0.000 1.088 367 I CA 1.422 62.892 61.300 0.284 0.000 1.357 367 I CB -0.475 37.661 38.000 0.227 0.000 1.051 367 I HN 0.337 nan 8.210 nan 0.000 0.409 368 E N 1.024 121.308 120.200 0.141 0.000 2.204 368 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 368 E C 2.020 178.676 176.600 0.094 0.000 0.990 368 E CA 1.054 57.512 56.400 0.097 0.000 0.821 368 E CB -0.142 29.609 29.700 0.085 0.000 0.750 368 E HN 0.505 nan 8.360 nan 0.000 0.477 369 A N 0.243 123.154 122.820 0.152 0.000 2.235 369 A HA 0.232 4.551 4.320 -0.002 0.000 0.208 369 A C 1.750 179.344 177.584 0.018 0.000 1.172 369 A CA 0.892 53.027 52.037 0.164 0.000 0.786 369 A CB -0.287 18.910 19.000 0.328 0.000 0.804 369 A HN 0.355 nan 8.150 nan 0.000 0.479 370 G N -1.750 107.043 108.800 -0.011 0.000 2.234 370 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.235 370 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.235 370 G C 0.033 174.810 174.900 -0.205 0.000 0.997 370 G CA 0.007 45.004 45.100 -0.172 0.000 0.623 370 G HN 0.415 nan 8.290 nan 0.000 0.514 371 F N 2.390 122.425 119.950 0.141 0.000 2.404 371 F HA 0.716 5.246 4.527 0.005 0.000 0.359 371 F C 0.957 176.965 175.800 0.347 0.000 1.134 371 F CA 0.196 58.327 58.000 0.218 0.000 1.160 371 F CB 0.702 39.824 39.000 0.203 0.000 1.186 371 F HN 0.343 nan 8.300 nan 0.000 0.526 372 M N 0.936 120.728 119.600 0.321 0.000 2.578 372 M HA 0.549 5.028 4.480 -0.002 0.000 0.276 372 M C -0.736 175.434 176.300 -0.217 0.000 1.245 372 M CA -0.904 54.366 55.300 -0.050 0.000 0.871 372 M CB 2.168 34.750 32.600 -0.030 0.000 1.722 372 M HN 0.362 nan 8.290 nan 0.000 0.473 373 T N -1.249 112.926 114.554 -0.632 0.000 2.813 373 T HA 0.241 4.590 4.350 -0.002 0.000 0.297 373 T C 0.784 175.355 174.700 -0.215 0.000 1.036 373 T CA -0.303 61.592 62.100 -0.342 0.000 1.044 373 T CB 1.432 70.038 68.868 -0.437 0.000 0.993 373 T HN 0.969 nan 8.240 nan 0.000 0.535 374 K N 0.645 120.832 120.400 -0.355 0.000 2.103 374 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 374 K C 1.887 178.283 176.600 -0.341 0.000 1.048 374 K CA 1.931 57.797 56.287 -0.700 0.000 0.930 374 K CB -0.366 31.330 32.500 -1.339 0.000 0.716 374 K HN 0.825 nan 8.250 nan 0.000 0.444 375 D N 0.904 121.161 120.400 -0.238 0.000 2.149 375 D HA -0.232 4.407 4.640 -0.002 0.000 0.198 375 D C 2.011 178.229 176.300 -0.135 0.000 0.990 375 D CA 1.199 55.102 54.000 -0.161 0.000 0.839 375 D CB -0.470 40.240 40.800 -0.150 0.000 0.948 375 D HN 0.330 nan 8.370 nan 0.000 0.460 376 L N 0.684 121.819 121.223 -0.146 0.000 2.044 376 L HA -0.027 4.312 4.340 -0.002 0.000 0.205 376 L C 3.015 179.846 176.870 -0.065 0.000 1.075 376 L CA 1.099 55.877 54.840 -0.103 0.000 0.747 376 L CB -0.634 41.355 42.059 -0.118 0.000 0.903 376 L HN 0.044 nan 8.230 nan 0.000 0.435 377 A N 0.303 123.091 122.820 -0.054 0.000 1.986 377 A HA -0.220 4.098 4.320 -0.002 0.000 0.220 377 A C 2.489 180.061 177.584 -0.021 0.000 1.171 377 A CA 1.870 53.906 52.037 -0.002 0.000 0.640 377 A CB -0.661 18.391 19.000 0.087 0.000 0.811 377 A HN 0.433 nan 8.150 nan 0.000 0.451 378 A N -1.271 121.511 122.820 -0.063 0.000 1.969 378 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 378 A C 2.264 179.823 177.584 -0.042 0.000 1.169 378 A CA 1.540 53.542 52.037 -0.057 0.000 0.635 378 A CB -1.077 17.872 19.000 -0.085 0.000 0.810 378 A HN 0.608 nan 8.150 nan 0.000 0.445 379 C N -0.528 118.745 119.300 -0.045 0.000 2.462 379 C HA -0.026 4.432 4.460 -0.002 0.000 0.278 379 C C 2.557 177.532 174.990 -0.025 0.000 1.253 379 C CA 0.836 59.834 59.018 -0.034 0.000 1.713 379 C CB -1.261 26.458 27.740 -0.036 0.000 2.049 379 C HN 0.632 nan 8.230 nan 0.000 0.477 380 I N 1.208 121.766 120.570 -0.021 0.000 2.113 380 I HA -0.211 3.958 4.170 -0.002 0.000 0.238 380 I C 2.462 178.572 176.117 -0.012 0.000 1.070 380 I CA 1.606 62.897 61.300 -0.014 0.000 1.332 380 I CB -0.617 37.378 38.000 -0.009 0.000 1.044 380 I HN 0.369 nan 8.210 nan 0.000 0.402 381 K N 0.936 121.331 120.400 -0.007 0.000 2.166 381 K HA 0.235 4.554 4.320 -0.002 0.000 0.201 381 K C 0.909 177.505 176.600 -0.007 0.000 1.052 381 K CA 0.938 57.223 56.287 -0.003 0.000 0.969 381 K CB -0.142 32.363 32.500 0.009 0.000 0.761 381 K HN 0.465 nan 8.250 nan 0.000 0.459 382 G N 1.859 110.652 108.800 -0.012 0.000 2.770 382 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 382 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 382 G C 0.113 175.005 174.900 -0.012 0.000 1.180 382 G CA -0.519 44.572 45.100 -0.014 0.000 0.767 382 G HN -0.007 nan 8.290 nan 0.000 0.646 383 L N 2.358 123.570 121.223 -0.019 0.000 1.963 383 L HA -0.059 4.279 4.340 -0.002 0.000 0.220 383 L C 0.465 177.332 176.870 -0.005 0.000 1.076 383 L CA 3.309 58.137 54.840 -0.021 0.000 0.772 383 L CB -1.767 40.278 42.059 -0.024 0.000 0.892 383 L HN 0.555 nan 8.230 nan 0.000 0.435 384 P HA -0.075 nan 4.420 nan 0.000 0.225 384 P C 0.686 177.993 177.300 0.011 0.000 1.148 384 P CA 1.204 64.306 63.100 0.004 0.000 0.779 384 P CB -0.033 31.667 31.700 -0.000 0.000 0.780 385 N N -1.856 116.851 118.700 0.011 0.000 2.236 385 N HA 0.045 4.784 4.740 -0.002 0.000 0.196 385 N C -0.368 175.160 175.510 0.030 0.000 1.114 385 N CA 0.045 53.104 53.050 0.015 0.000 0.859 385 N CB 0.166 38.658 38.487 0.007 0.000 0.982 385 N HN -0.079 nan 8.380 nan 0.000 0.493 386 V N 1.659 121.600 119.914 0.044 0.000 2.530 386 V HA 0.149 4.267 4.120 -0.002 0.000 0.282 386 V C 0.258 176.432 176.094 0.133 0.000 1.048 386 V CA -0.218 62.138 62.300 0.092 0.000 0.997 386 V CB 1.058 32.934 31.823 0.087 0.000 0.987 386 V HN 0.201 nan 8.190 nan 0.000 0.477 387 Q N 2.598 122.476 119.800 0.130 0.000 2.248 387 Q HA 0.451 4.790 4.340 -0.002 0.000 0.263 387 Q C 0.816 176.819 176.000 0.005 0.000 1.007 387 Q CA -0.994 54.855 55.803 0.077 0.000 0.877 387 Q CB 1.567 30.312 28.738 0.011 0.000 1.315 387 Q HN 0.500 nan 8.270 nan 0.000 0.454 388 R N 0.650 121.088 120.500 -0.105 0.000 2.211 388 R HA -0.149 4.190 4.340 -0.002 0.000 0.240 388 R C 1.546 177.547 176.300 -0.499 0.000 1.144 388 R CA 2.237 58.089 56.100 -0.412 0.000 0.992 388 R CB -0.276 29.915 30.300 -0.181 0.000 0.869 388 R HN 0.704 nan 8.270 nan 0.000 0.462 389 S N -1.446 114.108 115.700 -0.245 0.000 2.528 389 S HA 0.046 4.515 4.470 -0.002 0.000 0.219 389 S C 0.767 175.280 174.600 -0.144 0.000 0.985 389 S CA 0.444 58.542 58.200 -0.170 0.000 0.914 389 S CB 0.204 63.350 63.200 -0.088 0.000 0.776 389 S HN 0.195 nan 8.310 nan 0.000 0.526 390 D N 0.801 121.132 120.400 -0.115 0.000 2.340 390 D HA 0.234 4.873 4.640 -0.002 0.000 0.220 390 D C 0.125 176.487 176.300 0.103 0.000 1.039 390 D CA 0.332 54.338 54.000 0.010 0.000 0.866 390 D CB 0.131 40.985 40.800 0.090 0.000 0.913 390 D HN 0.754 nan 8.370 nan 0.000 0.523 391 Y N -2.161 118.141 120.300 0.003 0.000 2.705 391 Y HA 0.576 5.119 4.550 -0.011 0.000 0.332 391 Y C -1.610 174.334 175.900 0.072 0.000 1.221 391 Y CA -1.515 56.595 58.100 0.016 0.000 1.059 391 Y CB 0.822 39.272 38.460 -0.016 0.000 1.298 391 Y HN -0.353 nan 8.280 nan 0.000 0.459 392 L N 2.807 124.224 121.223 0.324 0.000 2.346 392 L HA 0.459 4.798 4.340 -0.002 0.000 0.274 392 L C -0.226 176.874 176.870 0.383 0.000 1.007 392 L CA -1.145 53.872 54.840 0.294 0.000 0.818 392 L CB 1.975 44.261 42.059 0.378 0.000 1.284 392 L HN 0.900 nan 8.230 nan 0.000 0.424 393 N N -0.103 118.796 118.700 0.333 0.000 2.371 393 N HA 0.040 4.779 4.740 -0.002 0.000 0.243 393 N C 0.440 176.121 175.510 0.285 0.000 1.287 393 N CA -0.359 52.892 53.050 0.335 0.000 0.911 393 N CB 0.859 39.552 38.487 0.343 0.000 1.142 393 N HN 0.562 nan 8.380 nan 0.000 0.451 394 T N 0.909 115.564 114.554 0.167 0.000 2.635 394 T HA -0.254 4.095 4.350 -0.002 0.000 0.265 394 T C 1.287 175.950 174.700 -0.062 0.000 1.058 394 T CA 2.020 64.088 62.100 -0.054 0.000 1.162 394 T CB -0.543 68.072 68.868 -0.423 0.000 0.859 394 T HN 0.534 nan 8.240 nan 0.000 0.449 395 F N 1.048 121.102 119.950 0.174 0.000 2.187 395 F HA 0.122 4.647 4.527 -0.003 0.000 0.295 395 F C 2.569 178.446 175.800 0.128 0.000 1.091 395 F CA 0.604 58.684 58.000 0.133 0.000 1.308 395 F CB -0.596 38.473 39.000 0.115 0.000 1.030 395 F HN 0.170 nan 8.300 nan 0.000 0.487 396 E N 0.073 120.478 120.200 0.343 0.000 2.049 396 E HA -0.268 4.081 4.350 -0.002 0.000 0.198 396 E C 2.068 178.806 176.600 0.230 0.000 1.007 396 E CA 1.759 58.305 56.400 0.244 0.000 0.809 396 E CB -0.495 29.350 29.700 0.241 0.000 0.749 396 E HN 0.333 nan 8.360 nan 0.000 0.450 397 F N 1.162 121.186 119.950 0.123 0.000 2.069 397 F HA -0.253 4.275 4.527 0.001 0.000 0.298 397 F C 2.263 178.090 175.800 0.046 0.000 1.113 397 F CA 1.397 59.453 58.000 0.094 0.000 1.214 397 F CB -0.153 38.903 39.000 0.094 0.000 0.978 397 F HN -0.018 nan 8.300 nan 0.000 0.474 398 M N 0.153 119.770 119.600 0.029 0.000 2.108 398 M HA -0.232 4.247 4.480 -0.002 0.000 0.261 398 M C 1.923 178.163 176.300 -0.101 0.000 1.066 398 M CA 1.597 56.845 55.300 -0.088 0.000 1.107 398 M CB -1.388 31.201 32.600 -0.017 0.000 1.356 398 M HN 0.155 nan 8.290 nan 0.000 0.406 399 D N 0.034 120.424 120.400 -0.017 0.000 2.092 399 D HA -0.175 4.464 4.640 -0.002 0.000 0.193 399 D C 1.968 178.203 176.300 -0.109 0.000 0.994 399 D CA 1.296 55.280 54.000 -0.026 0.000 0.828 399 D CB -0.200 40.616 40.800 0.027 0.000 0.963 399 D HN 0.130 nan 8.370 nan 0.000 0.450 400 K N 1.062 121.369 120.400 -0.154 0.000 2.032 400 K HA -0.088 4.231 4.320 -0.002 0.000 0.209 400 K C 2.296 178.710 176.600 -0.310 0.000 1.048 400 K CA 0.891 57.020 56.287 -0.264 0.000 0.927 400 K CB -0.723 31.610 32.500 -0.279 0.000 0.712 400 K HN 0.137 nan 8.250 nan 0.000 0.441 401 L N -0.729 120.248 121.223 -0.410 0.000 2.012 401 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 401 L C 2.441 179.178 176.870 -0.222 0.000 1.073 401 L CA 1.599 56.215 54.840 -0.374 0.000 0.748 401 L CB -1.114 40.660 42.059 -0.476 0.000 0.891 401 L HN 0.431 nan 8.230 nan 0.000 0.431 402 G N -0.332 108.371 108.800 -0.162 0.000 2.459 402 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 402 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 402 G C 1.426 176.303 174.900 -0.038 0.000 1.183 402 G CA 0.729 45.793 45.100 -0.061 0.000 0.776 402 G HN 0.405 nan 8.290 nan 0.000 0.552 403 E N 0.474 120.630 120.200 -0.072 0.000 2.058 403 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 403 E C 2.415 178.967 176.600 -0.080 0.000 0.997 403 E CA 1.048 57.411 56.400 -0.063 0.000 0.801 403 E CB -0.243 29.401 29.700 -0.094 0.000 0.746 403 E HN 0.555 nan 8.360 nan 0.000 0.450 404 N N 0.456 119.077 118.700 -0.132 0.000 2.244 404 N HA -0.141 4.598 4.740 -0.002 0.000 0.183 404 N C 1.856 177.292 175.510 -0.123 0.000 1.016 404 N CA 0.209 53.182 53.050 -0.128 0.000 0.866 404 N CB 0.009 38.404 38.487 -0.154 0.000 0.980 404 N HN 0.022 nan 8.380 nan 0.000 0.430 405 L N 1.914 123.050 121.223 -0.145 0.000 2.072 405 L HA -0.074 4.265 4.340 -0.002 0.000 0.205 405 L C 2.139 178.897 176.870 -0.186 0.000 1.079 405 L CA 1.693 56.404 54.840 -0.214 0.000 0.752 405 L CB -0.455 41.447 42.059 -0.260 0.000 0.906 405 L HN -0.042 nan 8.230 nan 0.000 0.436 406 K N -0.629 119.753 120.400 -0.030 0.000 2.002 406 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 406 K C 2.059 178.679 176.600 0.034 0.000 1.048 406 K CA 1.896 58.239 56.287 0.093 0.000 0.930 406 K CB -0.197 32.399 32.500 0.160 0.000 0.714 406 K HN 0.225 nan 8.250 nan 0.000 0.438 407 I N 1.971 122.541 120.570 -0.001 0.000 2.069 407 I HA -0.315 3.854 4.170 -0.002 0.000 0.237 407 I C 2.354 178.468 176.117 -0.005 0.000 1.053 407 I CA 1.659 62.957 61.300 -0.004 0.000 1.311 407 I CB -0.652 37.335 38.000 -0.022 0.000 1.030 407 I HN 0.174 nan 8.210 nan 0.000 0.398 408 K N 0.777 121.155 120.400 -0.037 0.000 2.113 408 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 408 K C 1.877 178.488 176.600 0.019 0.000 1.047 408 K CA 1.770 58.038 56.287 -0.032 0.000 0.928 408 K CB -0.541 31.900 32.500 -0.099 0.000 0.716 408 K HN 0.358 nan 8.250 nan 0.000 0.446 409 L N -0.557 120.662 121.223 -0.008 0.000 2.341 409 L HA 0.106 4.445 4.340 -0.002 0.000 0.214 409 L C 2.271 179.203 176.870 0.105 0.000 1.115 409 L CA 0.652 55.538 54.840 0.076 0.000 0.820 409 L CB -0.333 41.700 42.059 -0.043 0.000 0.944 409 L HN 0.286 nan 8.230 nan 0.000 0.452 410 A N -0.349 122.516 122.820 0.074 0.000 1.898 410 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 410 A C 2.150 179.763 177.584 0.049 0.000 1.183 410 A CA 0.823 52.900 52.037 0.067 0.000 0.622 410 A CB -0.219 18.817 19.000 0.060 0.000 0.824 410 A HN 0.384 nan 8.150 nan 0.000 0.444 411 Q N -0.531 119.297 119.800 0.047 0.000 2.230 411 Q HA 0.015 4.354 4.340 -0.002 0.000 0.202 411 Q C 2.161 178.187 176.000 0.043 0.000 0.963 411 Q CA 1.002 56.828 55.803 0.038 0.000 0.866 411 Q CB -0.272 28.487 28.738 0.035 0.000 0.931 411 Q HN 0.665 nan 8.270 nan 0.000 0.452 412 A N 1.662 124.526 122.820 0.074 0.000 2.067 412 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 412 A C 0.980 178.531 177.584 -0.055 0.000 1.156 412 A CA 0.666 52.743 52.037 0.067 0.000 0.683 412 A CB -0.044 19.120 19.000 0.275 0.000 0.808 412 A HN 0.277 nan 8.150 nan 0.000 0.455 413 K N 0.000 120.378 120.400 -0.037 0.000 2.780 413 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 413 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 413 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543