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 3f96_1_A DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHX FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN T 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.600 174.700 -0.166 0.000 1.109 54 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 54 T CB 0.000 68.759 68.868 -0.181 0.000 0.612 55 K N 0.571 120.865 120.400 -0.177 0.000 2.217 55 K HA 0.162 4.482 4.320 -0.000 0.000 0.202 55 K C 0.707 177.121 176.600 -0.310 0.000 1.051 55 K CA 0.712 56.902 56.287 -0.161 0.000 0.952 55 K CB 0.008 32.447 32.500 -0.101 0.000 0.736 55 K HN 0.560 nan 8.250 nan 0.000 0.453 56 I N 4.166 124.466 120.570 -0.451 0.000 2.396 56 I HA 0.033 4.203 4.170 -0.000 0.000 0.289 56 I C -2.061 173.675 176.117 -0.634 0.000 1.056 56 I CA -2.046 58.832 61.300 -0.703 0.000 1.365 56 I CB 0.932 38.552 38.000 -0.634 0.000 1.407 56 I HN -0.072 nan 8.210 nan 0.000 0.509 57 P HA 0.137 nan 4.420 nan 0.000 0.271 57 P C -0.577 176.506 177.300 -0.361 0.000 1.218 57 P CA -0.327 62.474 63.100 -0.499 0.000 0.780 57 P CB 0.609 32.009 31.700 -0.500 0.000 0.901 58 R N 0.795 121.148 120.500 -0.245 0.000 2.774 58 R HA 0.342 4.682 4.340 -0.000 0.000 0.269 58 R C 1.206 177.402 176.300 -0.174 0.000 1.068 58 R CA 0.014 56.004 56.100 -0.184 0.000 1.180 58 R CB -0.117 30.106 30.300 -0.128 0.000 1.077 58 R HN 0.567 nan 8.270 nan 0.000 0.513 59 G N 0.102 108.812 108.800 -0.149 0.000 2.544 59 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 59 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 59 G C -0.081 174.747 174.900 -0.120 0.000 1.247 59 G CA -0.450 44.566 45.100 -0.140 0.000 0.840 59 G HN 0.727 nan 8.290 nan 0.000 0.578 60 N N 0.016 118.646 118.700 -0.116 0.000 2.236 60 N HA 0.164 4.903 4.740 -0.000 0.000 0.196 60 N C 1.207 176.638 175.510 -0.132 0.000 1.114 60 N CA -0.105 52.909 53.050 -0.060 0.000 0.859 60 N CB 0.653 39.156 38.487 0.026 0.000 0.982 60 N HN 0.575 nan 8.380 nan 0.000 0.493 61 G N 0.952 109.474 108.800 -0.463 0.000 2.547 61 G HA2 0.188 4.148 3.960 -0.000 0.000 0.291 61 G HA3 0.188 4.148 3.960 -0.000 0.000 0.291 61 G C -1.433 173.395 174.900 -0.119 0.000 1.211 61 G CA -0.907 43.881 45.100 -0.520 0.000 0.950 61 G HN -0.095 nan 8.290 nan 0.000 0.504 62 P HA -0.056 nan 4.420 nan 0.000 0.219 62 P C -0.075 177.200 177.300 -0.042 0.000 1.150 62 P CA 0.819 63.888 63.100 -0.052 0.000 0.814 62 P CB 0.073 31.697 31.700 -0.128 0.000 0.787 63 Y N 1.287 121.588 120.300 0.002 0.000 2.397 63 Y HA 0.131 4.681 4.550 0.000 0.000 0.335 63 Y C 1.736 177.624 175.900 -0.021 0.000 1.213 63 Y CA -0.495 57.613 58.100 0.014 0.000 1.391 63 Y CB 0.209 38.688 38.460 0.033 0.000 1.293 63 Y HN -0.053 nan 8.280 nan 0.000 0.557 64 S N 0.895 116.691 115.700 0.160 0.000 2.617 64 S HA 0.652 5.122 4.470 -0.000 0.000 0.269 64 S C -0.731 173.887 174.600 0.029 0.000 1.292 64 S CA -0.956 57.285 58.200 0.068 0.000 1.010 64 S CB 1.341 64.573 63.200 0.053 0.000 0.944 64 S HN 0.365 nan 8.310 nan 0.000 0.536 65 V N 1.508 121.398 119.914 -0.040 0.000 2.448 65 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 65 V C 0.811 176.764 176.094 -0.236 0.000 1.025 65 V CA -0.418 61.802 62.300 -0.134 0.000 0.859 65 V CB 1.227 32.985 31.823 -0.107 0.000 0.988 65 V HN 1.146 nan 8.190 nan 0.000 0.431 66 G N 1.824 110.265 108.800 -0.598 0.000 2.461 66 G HA2 0.576 4.536 3.960 -0.000 0.000 0.329 66 G HA3 0.576 4.536 3.960 -0.000 0.000 0.329 66 G C -0.981 173.298 174.900 -1.035 0.000 1.170 66 G CA -0.464 44.108 45.100 -0.880 0.000 0.935 66 G HN 0.881 nan 8.290 nan 0.000 0.492 67 C N -0.021 119.014 119.300 -0.440 0.000 2.797 67 C HA 0.922 5.382 4.460 -0.000 0.000 0.306 67 C C -0.036 174.868 174.990 -0.143 0.000 1.207 67 C CA -0.077 58.849 59.018 -0.154 0.000 1.507 67 C CB 1.122 28.919 27.740 0.096 0.000 2.028 67 C HN 1.017 nan 8.230 nan 0.000 0.475 68 T N 2.228 116.639 114.554 -0.238 0.000 2.739 68 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 68 T C -2.288 172.273 174.700 -0.232 0.000 1.389 68 T CA -0.212 61.548 62.100 -0.566 0.000 1.001 68 T CB 1.736 70.150 68.868 -0.758 0.000 1.436 68 T HN 0.758 nan 8.240 nan 0.000 0.500 69 D N 1.540 121.879 120.400 -0.103 0.000 2.646 69 D HA 0.601 5.241 4.640 -0.000 0.000 0.245 69 D C -1.280 175.089 176.300 0.114 0.000 1.099 69 D CA -0.258 53.811 54.000 0.116 0.000 0.849 69 D CB 2.087 43.117 40.800 0.384 0.000 1.448 69 D HN 0.362 nan 8.370 nan 0.000 0.489 70 L N 2.232 123.546 121.223 0.153 0.000 2.381 70 L HA 0.602 4.942 4.340 -0.000 0.000 0.274 70 L C -1.432 175.609 176.870 0.285 0.000 0.988 70 L CA -0.428 54.512 54.840 0.167 0.000 0.824 70 L CB 1.642 43.752 42.059 0.085 0.000 1.263 70 L HN 0.404 nan 8.230 nan 0.000 0.410 71 M N 6.094 125.827 119.600 0.222 0.000 2.134 71 M HA 0.505 4.985 4.480 -0.000 0.000 0.310 71 M C -2.166 174.262 176.300 0.214 0.000 0.966 71 M CA -0.494 54.883 55.300 0.128 0.000 0.922 71 M CB 1.019 33.507 32.600 -0.188 0.000 1.537 71 M HN 0.711 nan 8.290 nan 0.000 0.424 72 F N 5.144 125.113 119.950 0.033 0.000 2.630 72 F HA 0.357 4.885 4.527 0.002 0.000 0.325 72 F C -0.724 175.074 175.800 -0.002 0.000 1.184 72 F CA -0.682 57.332 58.000 0.024 0.000 1.011 72 F CB 1.086 40.106 39.000 0.034 0.000 1.268 72 F HN 0.697 nan 8.300 nan 0.000 0.480 73 D N 3.096 123.018 120.400 -0.796 0.000 2.398 73 D HA 0.039 4.679 4.640 -0.000 0.000 0.264 73 D C 1.376 177.453 176.300 -0.372 0.000 1.263 73 D CA 0.183 53.622 54.000 -0.935 0.000 1.037 73 D CB 0.023 40.273 40.800 -0.918 0.000 1.101 73 D HN 0.688 nan 8.370 nan 0.000 0.551 74 H N -2.380 116.602 119.070 -0.147 0.000 2.559 74 H HA 0.015 4.572 4.556 0.002 0.000 0.273 74 H C 0.298 175.679 175.328 0.088 0.000 1.000 74 H CA 0.711 56.788 56.048 0.048 0.000 1.195 74 H CB -0.976 28.845 29.762 0.098 0.000 1.368 74 H HN 0.450 nan 8.280 nan 0.000 0.592 75 T N 0.198 114.519 114.554 -0.388 0.000 2.847 75 T HA 0.006 4.356 4.350 -0.000 0.000 0.279 75 T C 1.357 175.958 174.700 -0.164 0.000 0.984 75 T CA -0.341 61.657 62.100 -0.169 0.000 0.988 75 T CB 1.134 69.835 68.868 -0.279 0.000 1.040 75 T HN 0.380 nan 8.240 nan 0.000 0.528 76 N N 0.049 118.534 118.700 -0.358 0.000 2.571 76 N HA -0.058 4.682 4.740 -0.000 0.000 0.189 76 N C 0.868 176.218 175.510 -0.267 0.000 1.154 76 N CA 0.375 53.158 53.050 -0.445 0.000 0.907 76 N CB -0.310 37.627 38.487 -0.918 0.000 0.977 76 N HN 0.729 nan 8.380 nan 0.000 0.449 77 K N -0.435 119.830 120.400 -0.225 0.000 2.367 77 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 77 K C 1.146 177.662 176.600 -0.140 0.000 1.027 77 K CA 0.074 56.266 56.287 -0.158 0.000 1.075 77 K CB 0.491 32.904 32.500 -0.145 0.000 0.845 77 K HN 0.179 nan 8.250 nan 0.000 0.529 78 G N 0.800 109.496 108.800 -0.173 0.000 2.653 78 G HA2 0.070 4.030 3.960 -0.000 0.000 0.265 78 G HA3 0.070 4.030 3.960 -0.000 0.000 0.265 78 G C -0.392 174.474 174.900 -0.058 0.000 1.237 78 G CA -0.345 44.660 45.100 -0.160 0.000 0.946 78 G HN -0.044 nan 8.290 nan 0.000 0.522 79 T N 0.311 114.869 114.554 0.007 0.000 2.882 79 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 79 T C -1.261 173.533 174.700 0.158 0.000 0.992 79 T CA 0.104 62.250 62.100 0.077 0.000 1.076 79 T CB 0.972 69.905 68.868 0.108 0.000 0.961 79 T HN 0.258 nan 8.240 nan 0.000 0.490 80 F N 5.262 125.182 119.950 -0.050 0.000 2.536 80 F HA 0.704 5.231 4.527 -0.001 0.000 0.322 80 F C -1.548 174.223 175.800 -0.048 0.000 1.144 80 F CA -2.139 55.820 58.000 -0.068 0.000 0.924 80 F CB 0.814 39.726 39.000 -0.147 0.000 1.181 80 F HN 0.424 nan 8.300 nan 0.000 0.438 81 L N 3.444 124.723 121.223 0.092 0.000 2.518 81 L HA 0.678 5.018 4.340 -0.000 0.000 0.257 81 L C -1.366 175.425 176.870 -0.131 0.000 0.980 81 L CA -1.081 53.697 54.840 -0.103 0.000 0.837 81 L CB 1.980 44.032 42.059 -0.013 0.000 1.410 81 L HN 0.628 nan 8.230 nan 0.000 0.410 82 R N 2.053 122.435 120.500 -0.197 0.000 2.346 82 R HA 0.720 5.060 4.340 -0.000 0.000 0.311 82 R C -1.528 174.584 176.300 -0.313 0.000 0.983 82 R CA -0.690 55.265 56.100 -0.241 0.000 0.880 82 R CB 1.234 31.357 30.300 -0.296 0.000 1.100 82 R HN 0.817 nan 8.270 nan 0.000 0.453 83 L N 5.726 126.754 121.223 -0.325 0.000 2.296 83 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 83 L C -1.414 175.281 176.870 -0.292 0.000 1.023 83 L CA -0.631 54.083 54.840 -0.210 0.000 0.812 83 L CB 1.141 43.102 42.059 -0.164 0.000 1.223 83 L HN 0.762 nan 8.230 nan 0.000 0.421 84 Y N 4.892 125.237 120.300 0.074 0.000 2.364 84 Y HA 0.533 5.083 4.550 -0.000 0.000 0.340 84 Y C -0.310 175.611 175.900 0.034 0.000 0.975 84 Y CA -0.732 57.351 58.100 -0.027 0.000 1.089 84 Y CB 1.499 39.918 38.460 -0.070 0.000 1.192 84 Y HN 0.461 nan 8.280 nan 0.000 0.454 85 Y N 0.262 120.590 120.300 0.046 0.000 2.581 85 Y HA 0.705 5.255 4.550 -0.000 0.000 0.337 85 Y C -3.436 172.389 175.900 -0.125 0.000 1.108 85 Y CA -3.837 54.216 58.100 -0.079 0.000 1.033 85 Y CB 1.308 39.717 38.460 -0.087 0.000 1.318 85 Y HN 0.265 nan 8.280 nan 0.000 0.459 86 P HA 0.138 nan 4.420 nan 0.000 0.270 86 P C -0.351 177.008 177.300 0.099 0.000 1.242 86 P CA 0.214 63.209 63.100 -0.175 0.000 0.768 86 P CB 0.837 32.179 31.700 -0.597 0.000 0.820 87 S N 2.430 118.193 115.700 0.104 0.000 2.713 87 S HA 0.318 4.788 4.470 -0.000 0.000 0.283 87 S C 1.015 175.725 174.600 0.183 0.000 1.161 87 S CA -0.148 58.175 58.200 0.206 0.000 0.999 87 S CB 1.651 64.911 63.200 0.100 0.000 1.039 87 S HN 0.289 nan 8.310 nan 0.000 0.548 88 Q N 0.609 120.515 119.800 0.176 0.000 2.042 88 Q HA 0.172 4.512 4.340 -0.000 0.000 0.194 88 Q C -0.461 175.601 176.000 0.103 0.000 0.978 88 Q CA 1.109 56.995 55.803 0.138 0.000 0.828 88 Q CB -0.360 28.448 28.738 0.118 0.000 0.901 88 Q HN 0.828 nan 8.270 nan 0.000 0.461 89 D N 0.538 120.994 120.400 0.094 0.000 2.368 89 D HA 0.012 4.652 4.640 -0.000 0.000 0.240 89 D C -0.317 176.022 176.300 0.065 0.000 1.169 89 D CA 0.361 54.404 54.000 0.072 0.000 0.906 89 D CB 0.407 41.249 40.800 0.070 0.000 1.187 89 D HN 0.361 nan 8.370 nan 0.000 0.435 90 N N 0.578 119.308 118.700 0.050 0.000 2.517 90 N HA 0.007 4.747 4.740 -0.000 0.000 0.285 90 N C -0.450 175.082 175.510 0.035 0.000 1.528 90 N CA -0.240 52.833 53.050 0.039 0.000 0.892 90 N CB 0.419 38.924 38.487 0.030 0.000 1.356 90 N HN 0.156 nan 8.380 nan 0.000 0.495 91 D N 0.895 121.322 120.400 0.044 0.000 2.173 91 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 91 D C 0.317 176.640 176.300 0.039 0.000 1.002 91 D CA 1.632 55.658 54.000 0.042 0.000 0.881 91 D CB 0.227 41.058 40.800 0.052 0.000 1.062 91 D HN 0.263 nan 8.370 nan 0.000 0.459 92 R N -0.633 119.898 120.500 0.052 0.000 2.854 92 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 92 R C -0.725 175.606 176.300 0.052 0.000 0.996 92 R CA -0.629 55.500 56.100 0.048 0.000 0.961 92 R CB 1.662 31.997 30.300 0.059 0.000 1.182 92 R HN 0.024 nan 8.270 nan 0.000 0.479 93 L N 2.902 124.145 121.223 0.033 0.000 2.701 93 L HA 0.227 4.567 4.340 -0.000 0.000 0.237 93 L C -0.160 176.731 176.870 0.035 0.000 1.204 93 L CA -0.166 54.689 54.840 0.025 0.000 1.109 93 L CB 0.186 42.239 42.059 -0.012 0.000 1.409 93 L HN 0.733 nan 8.230 nan 0.000 0.428 94 D N -2.263 118.183 120.400 0.076 0.000 2.349 94 D HA -0.012 4.628 4.640 -0.000 0.000 0.214 94 D C 0.611 176.932 176.300 0.036 0.000 1.063 94 D CA -0.176 53.864 54.000 0.067 0.000 0.847 94 D CB -0.034 40.826 40.800 0.099 0.000 0.933 94 D HN 0.035 nan 8.370 nan 0.000 0.513 95 T N 1.696 116.289 114.554 0.066 0.000 2.853 95 T HA 0.093 4.443 4.350 -0.000 0.000 0.298 95 T C 0.078 174.730 174.700 -0.079 0.000 0.978 95 T CA -0.525 61.571 62.100 -0.007 0.000 1.152 95 T CB 0.616 69.589 68.868 0.175 0.000 0.914 95 T HN 0.016 nan 8.240 nan 0.000 0.539 96 L N 4.961 126.039 121.223 -0.241 0.000 2.418 96 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 96 L C 0.626 177.510 176.870 0.022 0.000 1.135 96 L CA -0.335 54.441 54.840 -0.107 0.000 0.870 96 L CB 0.205 42.153 42.059 -0.185 0.000 1.154 96 L HN 0.795 nan 8.230 nan 0.000 0.462 97 W N 6.385 127.636 121.300 -0.082 0.000 2.352 97 W HA -0.059 4.601 4.660 0.001 0.000 0.322 97 W C 0.593 177.069 176.519 -0.071 0.000 1.208 97 W CA 0.969 58.267 57.345 -0.078 0.000 1.286 97 W CB -0.062 29.348 29.460 -0.084 0.000 1.167 97 W HN 0.363 nan 8.180 nan 0.000 0.469 98 I N 2.368 122.854 120.570 -0.141 0.000 2.428 98 I HA 0.144 4.314 4.170 -0.000 0.000 0.279 98 I C -1.495 174.562 176.117 -0.100 0.000 1.040 98 I CA -1.632 59.469 61.300 -0.332 0.000 1.171 98 I CB 1.729 39.337 38.000 -0.653 0.000 1.312 98 I HN -0.151 nan 8.210 nan 0.000 0.470 99 P HA 0.063 nan 4.420 nan 0.000 0.245 99 P C -0.346 177.020 177.300 0.110 0.000 1.206 99 P CA 0.672 63.797 63.100 0.042 0.000 0.781 99 P CB 0.363 32.093 31.700 0.050 0.000 0.994 100 N N -0.134 118.657 118.700 0.151 0.000 2.277 100 N HA 0.091 4.831 4.740 -0.000 0.000 0.286 100 N C 0.756 176.126 175.510 -0.232 0.000 1.140 100 N CA -0.535 52.507 53.050 -0.014 0.000 0.799 100 N CB 2.215 40.698 38.487 -0.008 0.000 1.596 100 N HN -0.065 nan 8.380 nan 0.000 0.473 101 K N 0.250 120.401 120.400 -0.416 0.000 2.211 101 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 101 K C 0.585 176.526 176.600 -1.097 0.000 1.050 101 K CA 1.366 57.318 56.287 -0.559 0.000 0.945 101 K CB 0.119 32.173 32.500 -0.743 0.000 0.732 101 K HN 0.332 nan 8.250 nan 0.000 0.451 102 E N 0.587 119.948 120.200 -1.399 0.000 2.204 102 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 102 E C 1.408 177.539 176.600 -0.782 0.000 0.989 102 E CA 1.003 56.543 56.400 -1.433 0.000 0.824 102 E CB -0.266 27.982 29.700 -2.420 0.000 0.756 102 E HN 0.390 nan 8.360 nan 0.000 0.477 103 Y N -0.809 119.078 120.300 -0.688 0.000 2.181 103 Y HA -0.161 4.389 4.550 -0.001 0.000 0.288 103 Y C 1.725 177.400 175.900 -0.376 0.000 1.146 103 Y CA 0.910 58.618 58.100 -0.654 0.000 1.164 103 Y CB -0.476 37.331 38.460 -1.089 0.000 0.982 103 Y HN 0.074 nan 8.280 nan 0.000 0.515 104 F N -2.180 117.762 119.950 -0.014 0.000 2.186 104 F HA -0.216 4.311 4.527 0.001 0.000 0.299 104 F C 1.826 177.748 175.800 0.203 0.000 1.090 104 F CA 0.690 58.749 58.000 0.099 0.000 1.307 104 F CB -1.044 37.990 39.000 0.057 0.000 1.019 104 F HN 0.079 nan 8.300 nan 0.000 0.489 105 W N 0.553 121.938 121.300 0.142 0.000 2.358 105 W HA 0.001 4.660 4.660 -0.001 0.000 0.303 105 W C 2.604 179.150 176.519 0.045 0.000 1.208 105 W CA 1.073 58.440 57.345 0.037 0.000 1.274 105 W CB -1.780 27.647 29.460 -0.056 0.000 1.138 105 W HN 0.058 nan 8.180 nan 0.000 0.515 106 G N 0.312 109.333 108.800 0.369 0.000 2.402 106 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 106 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 106 G C 1.685 176.788 174.900 0.338 0.000 1.162 106 G CA 0.783 46.117 45.100 0.389 0.000 0.777 106 G HN 0.178 nan 8.290 nan 0.000 0.539 107 L N 0.568 121.983 121.223 0.321 0.000 2.079 107 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 107 L C 3.109 180.156 176.870 0.294 0.000 1.081 107 L CA 1.367 56.405 54.840 0.329 0.000 0.752 107 L CB -0.308 41.924 42.059 0.288 0.000 0.896 107 L HN 0.333 nan 8.230 nan 0.000 0.433 108 S N -0.436 115.408 115.700 0.240 0.000 2.368 108 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 108 S C 2.001 176.675 174.600 0.123 0.000 1.029 108 S CA 1.147 59.438 58.200 0.151 0.000 0.988 108 S CB 0.015 63.288 63.200 0.121 0.000 0.838 108 S HN 0.290 nan 8.310 nan 0.000 0.462 109 K N -0.141 120.342 120.400 0.139 0.000 2.074 109 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 109 K C 1.854 178.556 176.600 0.171 0.000 1.048 109 K CA 1.848 58.204 56.287 0.115 0.000 0.926 109 K CB -0.412 32.144 32.500 0.094 0.000 0.713 109 K HN 0.495 nan 8.250 nan 0.000 0.444 110 F N 1.637 121.642 119.950 0.091 0.000 2.146 110 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 110 F C 1.663 177.491 175.800 0.046 0.000 1.096 110 F CA 1.207 59.259 58.000 0.086 0.000 1.275 110 F CB -0.241 38.828 39.000 0.115 0.000 1.008 110 F HN -0.117 nan 8.300 nan 0.000 0.480 111 L N 0.186 121.327 121.223 -0.136 0.000 2.362 111 L HA 0.049 4.389 4.340 -0.000 0.000 0.219 111 L C 1.889 178.658 176.870 -0.167 0.000 1.134 111 L CA 0.965 55.657 54.840 -0.246 0.000 0.807 111 L CB -1.200 40.811 42.059 -0.081 0.000 0.927 111 L HN 0.513 nan 8.230 nan 0.000 0.447 112 G N 0.320 109.071 108.800 -0.082 0.000 2.132 112 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.234 112 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.234 112 G C 0.343 175.233 174.900 -0.017 0.000 0.989 112 G CA 0.331 45.399 45.100 -0.053 0.000 0.676 112 G HN 0.407 nan 8.290 nan 0.000 0.522 113 T N -2.677 111.880 114.554 0.005 0.000 2.936 113 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 113 T C 0.432 175.176 174.700 0.074 0.000 1.003 113 T CA -0.067 62.057 62.100 0.040 0.000 1.005 113 T CB 1.821 70.713 68.868 0.039 0.000 1.097 113 T HN 0.529 nan 8.240 nan 0.000 0.532 114 H N -0.451 118.623 119.070 0.008 0.000 3.120 114 H HA -0.095 4.461 4.556 0.000 0.000 0.356 114 H C 0.821 176.179 175.328 0.050 0.000 1.184 114 H CA 1.204 57.275 56.048 0.037 0.000 1.371 114 H CB 0.163 29.943 29.762 0.031 0.000 1.290 114 H HN 0.837 nan 8.280 nan 0.000 0.602 115 W N 3.411 124.441 121.300 -0.449 0.000 2.313 115 W HA -0.235 4.424 4.660 -0.001 0.000 0.293 115 W C 1.435 177.948 176.519 -0.010 0.000 1.216 115 W CA 1.806 58.997 57.345 -0.257 0.000 1.223 115 W CB -0.482 28.771 29.460 -0.344 0.000 1.138 115 W HN 0.608 nan 8.180 nan 0.000 0.535 116 L N 0.109 121.301 121.223 -0.053 0.000 2.156 116 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 116 L C 2.537 179.208 176.870 -0.330 0.000 1.095 116 L CA 1.394 55.975 54.840 -0.432 0.000 0.770 116 L CB -0.587 41.414 42.059 -0.097 0.000 0.914 116 L HN 0.086 nan 8.230 nan 0.000 0.439 117 M N -0.150 119.380 119.600 -0.117 0.000 2.149 117 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 117 M C 2.021 178.301 176.300 -0.033 0.000 1.064 117 M CA 2.006 57.279 55.300 -0.046 0.000 1.102 117 M CB -0.893 31.721 32.600 0.024 0.000 1.369 117 M HN 0.164 nan 8.290 nan 0.000 0.408 118 G N 0.614 109.383 108.800 -0.052 0.000 2.599 118 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.219 118 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.219 118 G C 1.360 176.295 174.900 0.058 0.000 1.193 118 G CA 1.527 46.684 45.100 0.095 0.000 0.778 118 G HN 0.648 nan 8.290 nan 0.000 0.589 119 N N 0.584 119.188 118.700 -0.160 0.000 2.270 119 N HA -0.024 4.715 4.740 -0.000 0.000 0.181 119 N C 2.319 177.727 175.510 -0.169 0.000 1.016 119 N CA 1.005 53.964 53.050 -0.152 0.000 0.870 119 N CB -0.072 38.237 38.487 -0.296 0.000 0.979 119 N HN 0.374 nan 8.380 nan 0.000 0.431 120 I N 1.615 122.086 120.570 -0.165 0.000 2.163 120 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 120 I C 2.296 178.328 176.117 -0.141 0.000 1.085 120 I CA 1.087 62.306 61.300 -0.136 0.000 1.347 120 I CB -0.333 37.610 38.000 -0.094 0.000 1.044 120 I HN 0.034 nan 8.210 nan 0.000 0.408 121 L N 0.220 121.407 121.223 -0.061 0.000 2.046 121 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 121 L C 2.826 179.408 176.870 -0.479 0.000 1.077 121 L CA 1.317 56.189 54.840 0.053 0.000 0.747 121 L CB -0.569 41.689 42.059 0.331 0.000 0.896 121 L HN 0.221 nan 8.230 nan 0.000 0.432 122 R N 0.456 120.493 120.500 -0.772 0.000 2.073 122 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 122 R C 2.412 178.401 176.300 -0.518 0.000 1.134 122 R CA 1.350 56.804 56.100 -1.077 0.000 0.952 122 R CB -0.299 29.707 30.300 -0.491 0.000 0.850 122 R HN 0.291 nan 8.270 nan 0.000 0.433 123 L N 0.807 121.835 121.223 -0.325 0.000 1.990 123 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 123 L C 2.333 179.036 176.870 -0.278 0.000 1.072 123 L CA 1.613 56.315 54.840 -0.231 0.000 0.755 123 L CB -0.220 41.727 42.059 -0.186 0.000 0.889 123 L HN 0.329 nan 8.230 nan 0.000 0.432 124 L N -1.997 118.979 121.223 -0.412 0.000 2.109 124 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 124 L C 1.439 177.882 176.870 -0.711 0.000 1.086 124 L CA 1.113 55.554 54.840 -0.665 0.000 0.760 124 L CB -0.128 41.305 42.059 -1.042 0.000 0.910 124 L HN 0.189 nan 8.230 nan 0.000 0.437 125 F N -2.005 117.926 119.950 -0.031 0.000 2.746 125 F HA 0.309 4.836 4.527 0.000 0.000 0.320 125 F C 1.995 177.934 175.800 0.232 0.000 1.097 125 F CA -0.073 58.039 58.000 0.187 0.000 1.195 125 F CB -0.522 38.750 39.000 0.453 0.000 1.056 125 F HN -0.156 nan 8.300 nan 0.000 0.562 126 G N -0.284 108.575 108.800 0.098 0.000 2.559 126 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 126 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 126 G C 1.220 176.232 174.900 0.187 0.000 1.126 126 G CA 1.166 46.369 45.100 0.172 0.000 0.778 126 G HN 0.334 nan 8.290 nan 0.000 0.543 127 S N -0.679 115.109 115.700 0.147 0.000 2.666 127 S HA 0.313 4.783 4.470 -0.000 0.000 0.239 127 S C 0.593 175.269 174.600 0.126 0.000 1.031 127 S CA -0.552 57.710 58.200 0.103 0.000 1.015 127 S CB 0.336 63.562 63.200 0.044 0.000 0.981 127 S HN 0.342 nan 8.310 nan 0.000 0.547 128 M N 3.683 123.414 119.600 0.218 0.000 2.248 128 M HA 0.102 4.581 4.480 -0.000 0.000 0.345 128 M C 0.502 176.915 176.300 0.189 0.000 1.243 128 M CA 0.536 55.960 55.300 0.207 0.000 1.090 128 M CB 0.593 33.402 32.600 0.349 0.000 1.683 128 M HN 0.342 nan 8.290 nan 0.000 0.450 129 T N 0.872 115.462 114.554 0.061 0.000 2.949 129 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 129 T C -0.390 174.272 174.700 -0.063 0.000 1.034 129 T CA -0.814 61.305 62.100 0.031 0.000 1.018 129 T CB 1.928 70.797 68.868 0.001 0.000 1.135 129 T HN 0.696 nan 8.240 nan 0.000 0.532 130 T N 1.504 116.034 114.554 -0.040 0.000 2.893 130 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 130 T C -2.666 171.995 174.700 -0.064 0.000 1.027 130 T CA -2.192 59.838 62.100 -0.116 0.000 0.988 130 T CB 1.587 70.404 68.868 -0.084 0.000 1.043 130 T HN 0.540 nan 8.240 nan 0.000 0.461 131 P HA 0.322 nan 4.420 nan 0.000 0.237 131 P C -0.834 176.436 177.300 -0.050 0.000 1.701 131 P CA -0.030 63.017 63.100 -0.089 0.000 0.955 131 P CB -0.639 30.977 31.700 -0.140 0.000 1.937 132 A N 1.401 124.229 122.820 0.012 0.000 2.469 132 A HA 0.424 4.744 4.320 -0.000 0.000 0.299 132 A C -0.480 177.150 177.584 0.076 0.000 1.098 132 A CA -0.968 51.089 52.037 0.034 0.000 0.737 132 A CB 0.936 19.992 19.000 0.094 0.000 1.312 132 A HN 0.218 nan 8.150 nan 0.000 0.414 133 N N 1.742 120.465 118.700 0.039 0.000 2.402 133 N HA 0.084 4.824 4.740 -0.000 0.000 0.252 133 N C -0.374 175.240 175.510 0.173 0.000 1.118 133 N CA -0.297 52.807 53.050 0.091 0.000 0.945 133 N CB 0.355 38.871 38.487 0.048 0.000 1.147 133 N HN 0.700 nan 8.380 nan 0.000 0.495 134 W N 5.259 126.585 121.300 0.043 0.000 2.381 134 W HA 0.007 4.667 4.660 -0.001 0.000 0.321 134 W C -0.011 176.588 176.519 0.133 0.000 1.407 134 W CA 0.271 57.660 57.345 0.073 0.000 1.274 134 W CB -0.223 29.279 29.460 0.071 0.000 1.310 134 W HN 0.793 nan 8.180 nan 0.000 0.551 135 N N 2.234 120.681 118.700 -0.421 0.000 2.778 135 N HA -0.276 4.463 4.740 -0.000 0.000 0.249 135 N C 0.179 175.803 175.510 0.190 0.000 1.069 135 N CA 0.862 53.792 53.050 -0.200 0.000 0.831 135 N CB -1.032 37.260 38.487 -0.327 0.000 1.142 135 N HN 0.326 nan 8.380 nan 0.000 0.573 136 S N 0.834 116.671 115.700 0.228 0.000 2.560 136 S HA 0.256 4.726 4.470 -0.000 0.000 0.284 136 S C -2.111 172.731 174.600 0.403 0.000 1.327 136 S CA -1.045 57.301 58.200 0.244 0.000 1.055 136 S CB 0.819 64.117 63.200 0.164 0.000 0.868 136 S HN -0.035 nan 8.310 nan 0.000 0.506 137 P HA 0.119 nan 4.420 nan 0.000 0.269 137 P C -0.540 176.931 177.300 0.285 0.000 1.217 137 P CA -0.451 62.731 63.100 0.137 0.000 0.783 137 P CB 0.316 32.038 31.700 0.037 0.000 0.898 138 L N 2.247 123.556 121.223 0.145 0.000 2.397 138 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 138 L C 0.517 177.511 176.870 0.207 0.000 1.148 138 L CA -0.316 54.654 54.840 0.217 0.000 0.825 138 L CB 0.261 42.370 42.059 0.082 0.000 1.117 138 L HN 0.190 nan 8.230 nan 0.000 0.456 139 R N 5.457 126.120 120.500 0.273 0.000 2.351 139 R HA 0.285 4.625 4.340 -0.000 0.000 0.318 139 R C -2.246 174.228 176.300 0.291 0.000 1.055 139 R CA -1.145 55.122 56.100 0.278 0.000 0.968 139 R CB 0.239 30.741 30.300 0.338 0.000 0.974 139 R HN 0.515 nan 8.270 nan 0.000 0.439 140 P HA 0.241 nan 4.420 nan 0.000 0.279 140 P C -0.138 177.211 177.300 0.081 0.000 1.276 140 P CA -0.243 62.920 63.100 0.106 0.000 0.801 140 P CB 0.948 32.683 31.700 0.059 0.000 1.127 141 G N -1.513 107.299 108.800 0.021 0.000 2.147 141 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 141 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 141 G C -0.104 174.761 174.900 -0.059 0.000 1.005 141 G CA 0.235 45.331 45.100 -0.007 0.000 0.713 141 G HN 0.747 nan 8.290 nan 0.000 0.515 142 E N -0.689 119.410 120.200 -0.168 0.000 2.390 142 E HA 0.396 4.746 4.350 -0.000 0.000 0.280 142 E C -0.847 175.401 176.600 -0.586 0.000 0.992 142 E CA -0.900 55.287 56.400 -0.357 0.000 0.790 142 E CB 1.135 30.606 29.700 -0.381 0.000 1.248 142 E HN 0.172 nan 8.360 nan 0.000 0.447 143 K N 2.580 122.713 120.400 -0.444 0.000 2.240 143 K HA 0.322 4.642 4.320 -0.000 0.000 0.271 143 K C -1.193 175.176 176.600 -0.385 0.000 1.018 143 K CA -0.471 55.602 56.287 -0.357 0.000 0.874 143 K CB 0.763 33.172 32.500 -0.152 0.000 1.098 143 K HN 0.266 nan 8.250 nan 0.000 0.458 144 Y N 3.197 123.479 120.300 -0.031 0.000 2.334 144 Y HA 0.235 4.785 4.550 -0.001 0.000 0.328 144 Y C -1.875 173.978 175.900 -0.078 0.000 1.130 144 Y CA -2.771 55.281 58.100 -0.079 0.000 1.163 144 Y CB 0.420 38.845 38.460 -0.059 0.000 1.207 144 Y HN 0.493 nan 8.280 nan 0.000 0.471 145 P HA 0.133 nan 4.420 nan 0.000 0.272 145 P C -1.101 176.296 177.300 0.162 0.000 1.230 145 P CA -0.256 62.839 63.100 -0.008 0.000 0.788 145 P CB 1.406 32.988 31.700 -0.196 0.000 0.949 146 L N 2.422 123.782 121.223 0.229 0.000 2.362 146 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 146 L C -1.059 176.015 176.870 0.340 0.000 0.998 146 L CA -0.728 54.274 54.840 0.270 0.000 0.820 146 L CB 1.918 44.073 42.059 0.159 0.000 1.270 146 L HN 0.047 nan 8.230 nan 0.000 0.415 147 V N 5.714 125.839 119.914 0.352 0.000 2.435 147 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 147 V C -0.303 175.948 176.094 0.262 0.000 1.030 147 V CA -0.640 61.831 62.300 0.286 0.000 0.881 147 V CB 1.922 33.854 31.823 0.182 0.000 0.983 147 V HN 0.564 nan 8.190 nan 0.000 0.445 148 V N 5.649 125.727 119.914 0.274 0.000 2.481 148 V HA 0.460 4.579 4.120 -0.000 0.000 0.286 148 V C -0.548 175.624 176.094 0.130 0.000 1.042 148 V CA -0.449 61.981 62.300 0.217 0.000 0.928 148 V CB 1.473 33.470 31.823 0.289 0.000 0.986 148 V HN 0.709 nan 8.190 nan 0.000 0.462 149 F N 3.489 123.427 119.950 -0.020 0.000 2.493 149 F HA 0.603 5.130 4.527 0.000 0.000 0.329 149 F C 0.157 175.881 175.800 -0.127 0.000 1.126 149 F CA -0.164 57.784 58.000 -0.087 0.000 0.937 149 F CB 1.953 40.915 39.000 -0.063 0.000 1.146 149 F HN 0.437 nan 8.300 nan 0.000 0.442 150 S N 4.829 120.136 115.700 -0.654 0.000 2.433 150 S HA 0.362 4.832 4.470 -0.000 0.000 0.310 150 S C -0.650 173.680 174.600 -0.451 0.000 1.097 150 S CA -0.632 57.349 58.200 -0.366 0.000 1.103 150 S CB -0.070 62.964 63.200 -0.277 0.000 0.992 150 S HN 0.827 nan 8.310 nan 0.000 0.469 151 H N 2.521 121.566 119.070 -0.040 0.000 2.597 151 H HA 0.676 5.232 4.556 -0.000 0.000 0.370 151 H C 0.865 176.254 175.328 0.101 0.000 1.281 151 H CA -0.124 55.947 56.048 0.039 0.000 1.422 151 H CB -0.081 29.855 29.762 0.289 0.000 1.524 151 H HN 0.590 nan 8.280 nan 0.000 0.607 152 G N 0.016 109.097 108.800 0.469 0.000 2.580 152 G HA2 0.309 4.269 3.960 -0.000 0.000 0.278 152 G HA3 0.309 4.269 3.960 -0.000 0.000 0.278 152 G C -0.656 174.479 174.900 0.391 0.000 1.212 152 G CA -0.902 44.403 45.100 0.342 0.000 0.939 152 G HN 0.770 nan 8.290 nan 0.000 0.513 153 L N 0.674 122.117 121.223 0.367 0.000 2.667 153 L HA 0.338 4.678 4.340 -0.000 0.000 0.278 153 L C 1.552 178.326 176.870 -0.160 0.000 1.217 153 L CA 2.125 57.125 54.840 0.266 0.000 0.935 153 L CB 0.153 42.369 42.059 0.262 0.000 1.193 153 L HN 1.429 nan 8.230 nan 0.000 0.493 154 G N 2.473 111.064 108.800 -0.348 0.000 2.176 154 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.253 154 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.253 154 G C 0.385 175.003 174.900 -0.470 0.000 0.979 154 G CA 0.386 44.850 45.100 -1.060 0.000 0.641 154 G HN 1.208 nan 8.290 nan 0.000 0.530 155 A N -0.581 122.140 122.820 -0.164 0.000 2.951 155 A HA 1.128 5.448 4.320 -0.000 0.000 0.239 155 A C -0.009 177.352 177.584 -0.371 0.000 1.623 155 A CA 0.220 52.107 52.037 -0.250 0.000 0.868 155 A CB 0.730 19.715 19.000 -0.026 0.000 1.712 155 A HN 1.709 nan 8.150 nan 0.000 0.558 156 F N -4.458 115.134 119.950 -0.598 0.000 3.122 156 F HA 0.485 5.011 4.527 -0.001 0.000 0.325 156 F C 0.876 176.417 175.800 -0.432 0.000 1.162 156 F CA -0.424 57.109 58.000 -0.779 0.000 0.876 156 F CB 0.902 39.654 39.000 -0.413 0.000 1.429 156 F HN 0.620 nan 8.300 nan 0.000 0.484 157 R N -0.393 120.050 120.500 -0.095 0.000 2.189 157 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 157 R C 0.956 177.240 176.300 -0.028 0.000 1.092 157 R CA 2.016 58.089 56.100 -0.044 0.000 0.989 157 R CB -0.771 29.401 30.300 -0.215 0.000 0.876 157 R HN 0.894 nan 8.270 nan 0.000 0.457 158 T N -1.842 112.639 114.554 -0.122 0.000 3.081 158 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 158 T C 1.638 176.263 174.700 -0.124 0.000 1.100 158 T CA -0.140 61.911 62.100 -0.081 0.000 1.038 158 T CB 0.068 68.856 68.868 -0.134 0.000 0.962 158 T HN 0.198 nan 8.240 nan 0.000 0.516 159 L N -0.209 120.808 121.223 -0.343 0.000 2.599 159 L HA 0.285 4.624 4.340 -0.000 0.000 0.230 159 L C 0.211 176.815 176.870 -0.443 0.000 1.141 159 L CA 0.385 54.966 54.840 -0.432 0.000 0.877 159 L CB -0.250 41.329 42.059 -0.799 0.000 1.009 159 L HN 0.335 nan 8.230 nan 0.000 0.447 160 Y N -1.860 118.364 120.300 -0.127 0.000 2.634 160 Y HA 0.080 4.630 4.550 0.000 0.000 0.292 160 Y C 1.901 177.566 175.900 -0.391 0.000 0.996 160 Y CA -0.287 57.643 58.100 -0.283 0.000 1.165 160 Y CB 0.288 38.389 38.460 -0.598 0.000 1.194 160 Y HN 0.085 nan 8.280 nan 0.000 0.585 161 S N -0.771 114.837 115.700 -0.153 0.000 2.406 161 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 161 S C 2.254 176.579 174.600 -0.459 0.000 1.020 161 S CA 0.840 58.802 58.200 -0.397 0.000 0.965 161 S CB -0.194 62.947 63.200 -0.100 0.000 0.798 161 S HN 0.428 nan 8.310 nan 0.000 0.488 162 A N 2.219 124.852 122.820 -0.311 0.000 1.908 162 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 162 A C 2.215 179.631 177.584 -0.280 0.000 1.181 162 A CA 1.601 53.448 52.037 -0.315 0.000 0.627 162 A CB -0.808 18.056 19.000 -0.226 0.000 0.818 162 A HN 0.603 nan 8.150 nan 0.000 0.445 163 I N -0.773 119.644 120.570 -0.254 0.000 2.193 163 I HA -0.132 4.038 4.170 -0.000 0.000 0.240 163 I C 2.779 178.677 176.117 -0.366 0.000 1.084 163 I CA 1.058 62.210 61.300 -0.247 0.000 1.365 163 I CB -0.869 37.010 38.000 -0.201 0.000 1.064 163 I HN 0.391 nan 8.210 nan 0.000 0.410 164 G N 1.342 109.791 108.800 -0.585 0.000 2.440 164 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 164 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 164 G C 1.721 176.227 174.900 -0.657 0.000 1.154 164 G CA 0.722 45.376 45.100 -0.743 0.000 0.767 164 G HN 0.299 nan 8.290 nan 0.000 0.552 165 I N 0.479 120.631 120.570 -0.697 0.000 2.315 165 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 165 I C 2.394 178.376 176.117 -0.224 0.000 1.117 165 I CA 1.465 62.524 61.300 -0.401 0.000 1.404 165 I CB -0.135 37.651 38.000 -0.355 0.000 1.071 165 I HN 0.159 nan 8.210 nan 0.000 0.419 166 D N 0.779 121.054 120.400 -0.209 0.000 2.144 166 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 166 D C 2.252 178.572 176.300 0.034 0.000 0.978 166 D CA 1.124 55.069 54.000 -0.092 0.000 0.833 166 D CB 0.046 40.794 40.800 -0.088 0.000 0.961 166 D HN 0.189 nan 8.370 nan 0.000 0.470 167 L N 0.101 121.285 121.223 -0.065 0.000 2.046 167 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 167 L C 2.589 179.564 176.870 0.174 0.000 1.077 167 L CA 1.231 56.039 54.840 -0.053 0.000 0.747 167 L CB -0.528 41.357 42.059 -0.290 0.000 0.896 167 L HN 0.079 nan 8.230 nan 0.000 0.432 168 A N 0.061 122.919 122.820 0.063 0.000 1.902 168 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 168 A C 2.494 180.098 177.584 0.033 0.000 1.181 168 A CA 1.938 54.009 52.037 0.056 0.000 0.623 168 A CB -0.781 18.218 19.000 -0.002 0.000 0.818 168 A HN 0.517 nan 8.150 nan 0.000 0.443 169 S N -0.804 114.908 115.700 0.020 0.000 2.507 169 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 169 S C 1.094 175.739 174.600 0.075 0.000 0.988 169 S CA 1.338 59.548 58.200 0.016 0.000 0.944 169 S CB -0.723 62.417 63.200 -0.099 0.000 0.762 169 S HN 0.723 nan 8.310 nan 0.000 0.526 170 H N 0.759 120.021 119.070 0.321 0.000 2.505 170 H HA 0.471 5.027 4.556 -0.000 0.000 0.289 170 H C 1.351 176.964 175.328 0.475 0.000 1.052 170 H CA 0.115 56.475 56.048 0.520 0.000 1.156 170 H CB 0.152 30.184 29.762 0.449 0.000 1.507 170 H HN 0.513 nan 8.280 nan 0.000 0.548 171 G N 0.106 108.944 108.800 0.063 0.000 2.142 171 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 171 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 171 G C -0.283 174.493 174.900 -0.206 0.000 1.015 171 G CA -0.447 44.367 45.100 -0.477 0.000 0.716 171 G HN 0.251 nan 8.290 nan 0.000 0.508 172 F N -0.282 119.643 119.950 -0.041 0.000 2.399 172 F HA 0.690 5.216 4.527 -0.001 0.000 0.328 172 F C 1.110 176.879 175.800 -0.052 0.000 1.084 172 F CA -0.993 57.029 58.000 0.036 0.000 1.053 172 F CB 1.167 40.223 39.000 0.094 0.000 1.209 172 F HN -0.034 nan 8.300 nan 0.000 0.502 173 I N 3.039 123.735 120.570 0.210 0.000 2.342 173 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 173 I C -0.886 175.390 176.117 0.264 0.000 1.010 173 I CA -0.656 60.758 61.300 0.188 0.000 1.308 173 I CB 1.177 39.275 38.000 0.163 0.000 1.400 173 I HN 0.132 nan 8.210 nan 0.000 0.488 174 V N 6.044 126.107 119.914 0.249 0.000 2.384 174 V HA 0.504 4.624 4.120 -0.000 0.000 0.287 174 V C 0.286 176.511 176.094 0.218 0.000 1.020 174 V CA -0.636 61.814 62.300 0.251 0.000 0.850 174 V CB 1.523 33.498 31.823 0.253 0.000 0.987 174 V HN 0.823 nan 8.190 nan 0.000 0.436 175 A N 4.294 127.226 122.820 0.186 0.000 2.341 175 A HA 0.780 5.100 4.320 -0.000 0.000 0.326 175 A C 0.436 178.106 177.584 0.143 0.000 1.402 175 A CA -0.281 51.831 52.037 0.124 0.000 0.957 175 A CB 0.356 19.424 19.000 0.113 0.000 1.151 175 A HN 1.196 nan 8.150 nan 0.000 0.533 176 A N 3.328 126.218 122.820 0.117 0.000 2.343 176 A HA 0.548 4.868 4.320 -0.000 0.000 0.305 176 A C 0.176 177.776 177.584 0.027 0.000 1.308 176 A CA -0.238 51.891 52.037 0.152 0.000 0.949 176 A CB -0.064 19.047 19.000 0.186 0.000 1.148 176 A HN 0.741 nan 8.150 nan 0.000 0.545 177 V N 2.466 122.371 119.914 -0.014 0.000 2.881 177 V HA 0.158 4.277 4.120 -0.000 0.000 0.303 177 V C 0.618 176.609 176.094 -0.171 0.000 1.070 177 V CA -0.201 62.000 62.300 -0.164 0.000 1.074 177 V CB 1.475 33.112 31.823 -0.309 0.000 1.012 177 V HN 0.953 nan 8.190 nan 0.000 0.482 178 E N 2.801 122.884 120.200 -0.195 0.000 2.134 178 E HA 0.295 4.644 4.350 -0.000 0.000 0.278 178 E C -0.756 175.851 176.600 0.012 0.000 0.959 178 E CA -0.635 55.737 56.400 -0.046 0.000 0.783 178 E CB 0.565 30.125 29.700 -0.233 0.000 1.095 178 E HN 0.718 nan 8.360 nan 0.000 0.399 179 H N 3.220 122.493 119.070 0.339 0.000 2.511 179 H HA 0.226 4.782 4.556 -0.001 0.000 0.346 179 H C 0.284 175.674 175.328 0.104 0.000 1.128 179 H CA -0.251 55.850 56.048 0.089 0.000 1.342 179 H CB 1.475 31.161 29.762 -0.126 0.000 1.470 179 H HN 0.431 nan 8.280 nan 0.000 0.546 180 R N 0.815 121.410 120.500 0.159 0.000 2.509 180 R HA 0.005 4.345 4.340 -0.000 0.000 0.300 180 R C 0.616 176.940 176.300 0.040 0.000 0.985 180 R CA -0.086 56.059 56.100 0.074 0.000 1.092 180 R CB 0.052 30.349 30.300 -0.005 0.000 1.237 180 R HN 0.625 nan 8.270 nan 0.000 0.546 181 D N 0.438 120.859 120.400 0.036 0.000 2.392 181 D HA -0.142 4.498 4.640 -0.000 0.000 0.228 181 D C -0.068 176.262 176.300 0.049 0.000 1.003 181 D CA 0.115 54.111 54.000 -0.007 0.000 0.917 181 D CB 0.015 40.749 40.800 -0.109 0.000 0.890 181 D HN 0.080 nan 8.370 nan 0.000 0.532 182 R N -1.070 119.485 120.500 0.093 0.000 3.872 182 R HA -0.154 4.186 4.340 -0.000 0.000 0.341 182 R C 0.927 177.337 176.300 0.184 0.000 1.172 182 R CA 0.959 57.142 56.100 0.139 0.000 0.901 182 R CB -2.820 27.557 30.300 0.128 0.000 1.422 182 R HN 0.457 nan 8.270 nan 0.000 0.523 183 S N -1.235 114.570 115.700 0.175 0.000 2.517 183 S HA 0.361 4.831 4.470 -0.000 0.000 0.214 183 S C 0.885 175.636 174.600 0.251 0.000 0.991 183 S CA 0.119 58.453 58.200 0.224 0.000 0.906 183 S CB 0.711 63.980 63.200 0.115 0.000 0.789 183 S HN 0.475 nan 8.310 nan 0.000 0.513 184 A N 1.306 124.294 122.820 0.280 0.000 2.340 184 A HA 0.673 4.993 4.320 -0.000 0.000 0.268 184 A C 1.327 179.043 177.584 0.219 0.000 1.100 184 A CA -0.211 51.990 52.037 0.274 0.000 0.803 184 A CB 0.415 19.584 19.000 0.282 0.000 1.043 184 A HN 0.239 nan 8.150 nan 0.000 0.488 185 S N 0.229 116.049 115.700 0.200 0.000 2.387 185 S HA 0.090 4.560 4.470 -0.000 0.000 0.230 185 S C 0.919 175.717 174.600 0.330 0.000 1.035 185 S CA 1.733 60.078 58.200 0.242 0.000 1.014 185 S CB -0.255 63.115 63.200 0.283 0.000 0.836 185 S HN 1.423 nan 8.310 nan 0.000 0.466 186 A N -1.169 121.813 122.820 0.269 0.000 2.612 186 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 186 A C -0.420 177.303 177.584 0.232 0.000 1.075 186 A CA -0.422 51.710 52.037 0.158 0.000 0.680 186 A CB 1.655 20.663 19.000 0.015 0.000 1.279 186 A HN 0.099 nan 8.150 nan 0.000 0.411 187 T N -0.943 113.714 114.554 0.172 0.000 2.739 187 T HA 0.724 5.074 4.350 -0.000 0.000 0.303 187 T C -1.837 172.775 174.700 -0.146 0.000 1.389 187 T CA -0.045 62.142 62.100 0.145 0.000 1.001 187 T CB 1.149 70.111 68.868 0.156 0.000 1.436 187 T HN 1.631 nan 8.240 nan 0.000 0.500 188 Y N 0.019 120.002 120.300 -0.528 0.000 2.638 188 Y HA 0.866 5.416 4.550 0.000 0.000 0.339 188 Y C -1.145 174.417 175.900 -0.563 0.000 1.084 188 Y CA -1.449 56.117 58.100 -0.891 0.000 1.068 188 Y CB 1.044 38.384 38.460 -1.866 0.000 1.294 188 Y HN 0.936 nan 8.280 nan 0.000 0.480 189 Y N -1.251 118.658 120.300 -0.652 0.000 2.744 189 Y HA 0.810 5.362 4.550 0.004 0.000 0.330 189 Y C -2.397 173.085 175.900 -0.695 0.000 1.263 189 Y CA -2.448 55.284 58.100 -0.613 0.000 1.065 189 Y CB 1.304 39.565 38.460 -0.331 0.000 1.306 189 Y HN 0.507 nan 8.280 nan 0.000 0.459 190 F N 1.013 120.911 119.950 -0.087 0.000 2.508 190 F HA 0.551 5.077 4.527 -0.002 0.000 0.325 190 F C 0.994 176.823 175.800 0.049 0.000 1.090 190 F CA -1.049 56.871 58.000 -0.133 0.000 0.945 190 F CB 2.078 41.062 39.000 -0.026 0.000 1.156 190 F HN 0.485 nan 8.300 nan 0.000 0.463 191 K N 0.789 121.235 120.400 0.076 0.000 2.063 191 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 191 K C -0.371 176.365 176.600 0.227 0.000 1.048 191 K CA 1.824 58.210 56.287 0.165 0.000 0.928 191 K CB -0.125 32.414 32.500 0.065 0.000 0.713 191 K HN 0.874 nan 8.250 nan 0.000 0.442 192 D N -4.437 116.042 120.400 0.132 0.000 2.692 192 D HA 0.079 4.719 4.640 -0.000 0.000 0.303 192 D C 0.295 176.377 176.300 -0.363 0.000 1.278 192 D CA -0.733 53.260 54.000 -0.012 0.000 0.852 192 D CB 0.256 41.061 40.800 0.009 0.000 1.375 192 D HN -0.245 nan 8.370 nan 0.000 0.453 193 Q N 0.043 119.547 119.800 -0.493 0.000 2.077 193 Q HA -0.122 4.217 4.340 -0.000 0.000 0.206 193 Q C 1.723 177.550 176.000 -0.288 0.000 0.989 193 Q CA 2.479 58.002 55.803 -0.468 0.000 0.853 193 Q CB -0.475 28.106 28.738 -0.262 0.000 0.907 193 Q HN 0.490 nan 8.270 nan 0.000 0.418 194 S N -0.104 115.490 115.700 -0.176 0.000 2.356 194 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 194 S C 1.915 176.438 174.600 -0.128 0.000 1.032 194 S CA 1.009 59.136 58.200 -0.121 0.000 1.005 194 S CB -0.732 62.426 63.200 -0.068 0.000 0.867 194 S HN 0.605 nan 8.310 nan 0.000 0.449 195 A N 1.838 124.599 122.820 -0.098 0.000 1.884 195 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 195 A C 2.388 179.839 177.584 -0.223 0.000 1.197 195 A CA 2.143 54.152 52.037 -0.046 0.000 0.637 195 A CB -1.326 17.718 19.000 0.074 0.000 0.827 195 A HN 0.565 nan 8.150 nan 0.000 0.450 196 A N -0.697 121.829 122.820 -0.490 0.000 1.933 196 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 196 A C 1.893 179.080 177.584 -0.662 0.000 1.175 196 A CA 1.785 53.139 52.037 -1.138 0.000 0.628 196 A CB -0.547 17.918 19.000 -0.892 0.000 0.814 196 A HN 0.666 nan 8.150 nan 0.000 0.444 197 E N -1.393 118.590 120.200 -0.361 0.000 2.153 197 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 197 E C 0.974 177.480 176.600 -0.156 0.000 0.988 197 E CA 0.981 57.252 56.400 -0.215 0.000 0.811 197 E CB -0.039 29.573 29.700 -0.146 0.000 0.746 197 E HN 0.564 nan 8.360 nan 0.000 0.466 198 I N -0.872 119.612 120.570 -0.144 0.000 4.018 198 I HA 0.173 4.343 4.170 -0.000 0.000 0.337 198 I C 0.774 176.874 176.117 -0.029 0.000 1.327 198 I CA 0.253 61.514 61.300 -0.065 0.000 1.100 198 I CB 0.925 38.901 38.000 -0.040 0.000 1.025 198 I HN 0.107 nan 8.210 nan 0.000 0.396 199 G N 1.703 110.462 108.800 -0.068 0.000 2.273 199 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.280 199 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.280 199 G C 0.111 175.135 174.900 0.206 0.000 1.047 199 G CA 0.528 45.684 45.100 0.092 0.000 0.869 199 G HN 0.433 nan 8.290 nan 0.000 0.502 200 D N 0.441 120.972 120.400 0.218 0.000 2.500 200 D HA 0.396 5.036 4.640 -0.000 0.000 0.219 200 D C 0.784 177.186 176.300 0.170 0.000 1.137 200 D CA -0.303 53.793 54.000 0.160 0.000 0.946 200 D CB 0.085 40.936 40.800 0.085 0.000 1.022 200 D HN 0.421 nan 8.370 nan 0.000 0.518 201 K N 1.266 121.655 120.400 -0.017 0.000 2.185 201 K HA 0.423 4.743 4.320 -0.000 0.000 0.271 201 K C -0.205 176.145 176.600 -0.417 0.000 1.013 201 K CA -0.546 55.452 56.287 -0.481 0.000 0.943 201 K CB 1.160 33.185 32.500 -0.792 0.000 0.998 201 K HN 0.180 nan 8.250 nan 0.000 0.468 202 S N 1.608 116.884 115.700 -0.707 0.000 2.433 202 S HA 0.318 4.788 4.470 -0.000 0.000 0.310 202 S C -1.150 173.132 174.600 -0.529 0.000 1.097 202 S CA -0.859 57.016 58.200 -0.543 0.000 1.103 202 S CB 0.339 63.039 63.200 -0.834 0.000 0.992 202 S HN 0.365 nan 8.310 nan 0.000 0.469 203 W N 2.479 123.665 121.300 -0.192 0.000 2.512 203 W HA 0.650 5.310 4.660 0.001 0.000 0.335 203 W C -0.708 175.675 176.519 -0.227 0.000 1.088 203 W CA -0.698 56.494 57.345 -0.254 0.000 1.236 203 W CB 0.767 30.000 29.460 -0.378 0.000 1.307 203 W HN 0.256 nan 8.180 nan 0.000 0.567 204 L N 3.470 124.652 121.223 -0.070 0.000 2.406 204 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 204 L C -1.034 175.748 176.870 -0.146 0.000 0.980 204 L CA -1.819 53.011 54.840 -0.016 0.000 0.831 204 L CB 0.363 42.469 42.059 0.079 0.000 1.253 204 L HN 0.318 nan 8.230 nan 0.000 0.406 205 Y N 2.354 122.790 120.300 0.226 0.000 2.403 205 Y HA 0.457 5.007 4.550 0.000 0.000 0.323 205 Y C 0.425 176.437 175.900 0.188 0.000 1.226 205 Y CA -0.808 57.416 58.100 0.206 0.000 1.235 205 Y CB 1.211 39.782 38.460 0.186 0.000 1.248 205 Y HN 0.449 nan 8.280 nan 0.000 0.489 206 L N 3.292 124.742 121.223 0.378 0.000 2.578 206 L HA 0.022 4.362 4.340 -0.000 0.000 0.279 206 L C -0.013 177.020 176.870 0.271 0.000 1.227 206 L CA 0.374 55.392 54.840 0.297 0.000 0.900 206 L CB 0.172 42.416 42.059 0.308 0.000 1.144 206 L HN 0.557 nan 8.230 nan 0.000 0.496 207 R N 3.291 123.929 120.500 0.230 0.000 2.265 207 R HA 0.251 4.591 4.340 -0.000 0.000 0.314 207 R C -0.238 176.181 176.300 0.197 0.000 1.053 207 R CA -0.253 55.965 56.100 0.196 0.000 0.931 207 R CB 0.655 31.056 30.300 0.169 0.000 1.024 207 R HN 0.720 nan 8.270 nan 0.000 0.457 208 T N 1.446 116.101 114.554 0.167 0.000 2.856 208 T HA 0.424 4.774 4.350 -0.000 0.000 0.292 208 T C 0.487 175.263 174.700 0.127 0.000 0.980 208 T CA -0.728 61.459 62.100 0.145 0.000 1.091 208 T CB 0.855 69.789 68.868 0.110 0.000 0.936 208 T HN 0.283 nan 8.240 nan 0.000 0.503 209 L N 1.336 122.635 121.223 0.126 0.000 2.334 209 L HA 0.615 4.955 4.340 -0.000 0.000 0.270 209 L C 0.412 177.337 176.870 0.092 0.000 1.018 209 L CA -1.490 53.421 54.840 0.119 0.000 0.811 209 L CB 1.435 43.582 42.059 0.146 0.000 1.271 209 L HN 0.522 nan 8.230 nan 0.000 0.443 210 K N 0.183 120.636 120.400 0.088 0.000 2.118 210 K HA 0.114 4.434 4.320 -0.000 0.000 0.264 210 K C 0.612 177.259 176.600 0.079 0.000 1.000 210 K CA -0.128 56.201 56.287 0.071 0.000 0.929 210 K CB 1.058 33.597 32.500 0.065 0.000 1.021 210 K HN 0.449 nan 8.250 nan 0.000 0.463 211 Q N 1.835 121.671 119.800 0.060 0.000 2.096 211 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 211 Q C 1.262 177.314 176.000 0.086 0.000 0.982 211 Q CA 1.983 57.822 55.803 0.061 0.000 0.850 211 Q CB 0.144 28.904 28.738 0.036 0.000 0.901 211 Q HN 0.717 nan 8.270 nan 0.000 0.422 212 E N -0.005 120.241 120.200 0.076 0.000 2.338 212 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 212 E C 1.140 177.801 176.600 0.101 0.000 1.007 212 E CA 1.395 57.842 56.400 0.078 0.000 0.849 212 E CB -0.060 29.674 29.700 0.057 0.000 0.774 212 E HN 0.696 nan 8.360 nan 0.000 0.506 213 E N 0.417 120.689 120.200 0.120 0.000 2.489 213 E HA 0.046 4.396 4.350 -0.000 0.000 0.204 213 E C 1.473 178.186 176.600 0.189 0.000 1.006 213 E CA -0.332 56.159 56.400 0.151 0.000 0.936 213 E CB 0.082 29.865 29.700 0.139 0.000 1.002 213 E HN 0.112 nan 8.360 nan 0.000 0.488 214 E N 1.679 122.000 120.200 0.201 0.000 2.048 214 E HA -0.184 4.166 4.350 -0.000 0.000 0.202 214 E C 1.906 178.718 176.600 0.355 0.000 1.021 214 E CA 2.327 58.895 56.400 0.281 0.000 0.825 214 E CB -0.317 29.545 29.700 0.270 0.000 0.756 214 E HN 0.317 nan 8.360 nan 0.000 0.454 215 T N -0.065 114.687 114.554 0.330 0.000 2.699 215 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 215 T C 1.792 176.523 174.700 0.051 0.000 1.036 215 T CA 2.006 64.169 62.100 0.105 0.000 1.147 215 T CB -0.405 68.489 68.868 0.044 0.000 0.862 215 T HN 0.311 nan 8.240 nan 0.000 0.446 216 H N 0.841 119.930 119.070 0.031 0.000 2.329 216 H HA 0.213 4.767 4.556 -0.004 0.000 0.306 216 H C 2.075 177.426 175.328 0.038 0.000 1.062 216 H CA 0.979 57.033 56.048 0.010 0.000 1.364 216 H CB -0.520 29.254 29.762 0.020 0.000 1.409 216 H HN 0.263 nan 8.280 nan 0.000 0.519 217 I N 0.366 120.920 120.570 -0.027 0.000 2.118 217 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 217 I C 2.468 178.598 176.117 0.021 0.000 1.070 217 I CA 1.355 62.630 61.300 -0.041 0.000 1.327 217 I CB -0.319 37.732 38.000 0.084 0.000 1.034 217 I HN 0.265 nan 8.210 nan 0.000 0.405 218 R N 0.713 121.283 120.500 0.117 0.000 2.103 218 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 218 R C 1.926 178.250 176.300 0.039 0.000 1.142 218 R CA 1.363 57.551 56.100 0.147 0.000 0.960 218 R CB -1.596 28.789 30.300 0.142 0.000 0.858 218 R HN 0.556 nan 8.270 nan 0.000 0.439 219 N N 0.937 119.582 118.700 -0.092 0.000 2.120 219 N HA -0.156 4.583 4.740 -0.000 0.000 0.188 219 N C 1.306 176.752 175.510 -0.107 0.000 1.024 219 N CA 1.020 53.996 53.050 -0.123 0.000 0.852 219 N CB 0.199 38.596 38.487 -0.150 0.000 1.003 219 N HN 0.196 nan 8.380 nan 0.000 0.424 220 E N 0.940 121.037 120.200 -0.171 0.000 2.118 220 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 220 E C 1.949 178.501 176.600 -0.081 0.000 0.992 220 E CA 0.953 57.258 56.400 -0.158 0.000 0.804 220 E CB -0.223 29.316 29.700 -0.268 0.000 0.741 220 E HN 0.593 nan 8.360 nan 0.000 0.458 221 Q N 0.155 119.946 119.800 -0.015 0.000 2.083 221 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 221 Q C 2.346 178.287 176.000 -0.098 0.000 0.969 221 Q CA 0.867 56.666 55.803 -0.006 0.000 0.838 221 Q CB -0.042 28.798 28.738 0.171 0.000 0.900 221 Q HN 0.081 nan 8.270 nan 0.000 0.436 222 V N 0.876 120.802 119.914 0.020 0.000 2.515 222 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 222 V C 2.009 178.028 176.094 -0.125 0.000 1.058 222 V CA 1.614 63.884 62.300 -0.050 0.000 1.064 222 V CB -0.201 31.678 31.823 0.094 0.000 0.675 222 V HN 0.279 nan 8.190 nan 0.000 0.461 223 R N -0.497 119.944 120.500 -0.099 0.000 2.075 223 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 223 R C 2.353 178.593 176.300 -0.100 0.000 1.126 223 R CA 1.815 57.858 56.100 -0.095 0.000 0.963 223 R CB -0.376 29.877 30.300 -0.078 0.000 0.858 223 R HN 0.656 nan 8.270 nan 0.000 0.435 224 Q N 1.058 120.792 119.800 -0.109 0.000 2.084 224 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 224 Q C 1.940 177.863 176.000 -0.129 0.000 0.978 224 Q CA 1.594 57.337 55.803 -0.101 0.000 0.844 224 Q CB 0.083 28.766 28.738 -0.093 0.000 0.898 224 Q HN 0.223 nan 8.270 nan 0.000 0.426 225 R N -0.170 120.175 120.500 -0.258 0.000 2.096 225 R HA -0.088 4.251 4.340 -0.000 0.000 0.235 225 R C 2.348 178.544 176.300 -0.174 0.000 1.127 225 R CA 1.233 57.087 56.100 -0.409 0.000 0.968 225 R CB -0.377 29.407 30.300 -0.859 0.000 0.861 225 R HN 0.360 nan 8.270 nan 0.000 0.440 226 A N 1.502 124.226 122.820 -0.160 0.000 1.898 226 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 226 A C 2.050 179.611 177.584 -0.039 0.000 1.181 226 A CA 1.572 53.544 52.037 -0.108 0.000 0.620 226 A CB -0.410 18.526 19.000 -0.105 0.000 0.819 226 A HN 0.281 nan 8.150 nan 0.000 0.442 227 K N 0.076 120.456 120.400 -0.033 0.000 2.063 227 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 227 K C 1.781 178.397 176.600 0.027 0.000 1.048 227 K CA 1.896 58.182 56.287 -0.001 0.000 0.928 227 K CB -0.254 32.235 32.500 -0.017 0.000 0.713 227 K HN 0.605 nan 8.250 nan 0.000 0.442 228 E N -0.021 120.200 120.200 0.036 0.000 2.150 228 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 228 E C 2.179 178.825 176.600 0.077 0.000 0.985 228 E CA 1.243 57.684 56.400 0.069 0.000 0.814 228 E CB -0.083 29.700 29.700 0.137 0.000 0.752 228 E HN 0.414 nan 8.360 nan 0.000 0.466 229 C N 0.244 119.592 119.300 0.081 0.000 2.440 229 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 229 C C 2.945 178.064 174.990 0.215 0.000 1.295 229 C CA 0.559 59.629 59.018 0.086 0.000 1.738 229 C CB -0.648 27.060 27.740 -0.054 0.000 1.987 229 C HN 0.385 nan 8.230 nan 0.000 0.492 230 S N 0.025 115.842 115.700 0.194 0.000 2.368 230 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 230 S C 1.936 176.613 174.600 0.128 0.000 1.029 230 S CA 1.456 59.792 58.200 0.227 0.000 0.988 230 S CB -0.441 62.851 63.200 0.154 0.000 0.838 230 S HN 0.763 nan 8.310 nan 0.000 0.462 231 Q N 0.891 120.746 119.800 0.091 0.000 2.124 231 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 231 Q C 2.146 178.194 176.000 0.079 0.000 0.977 231 Q CA 1.383 57.227 55.803 0.068 0.000 0.850 231 Q CB -0.337 28.429 28.738 0.047 0.000 0.901 231 Q HN 0.528 nan 8.270 nan 0.000 0.429 232 A N 0.924 123.799 122.820 0.093 0.000 1.877 232 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 232 A C 2.007 179.647 177.584 0.092 0.000 1.186 232 A CA 1.404 53.496 52.037 0.093 0.000 0.620 232 A CB -0.839 18.214 19.000 0.089 0.000 0.822 232 A HN 0.506 nan 8.150 nan 0.000 0.443 233 L N 0.014 121.307 121.223 0.118 0.000 2.042 233 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 233 L C 2.459 179.320 176.870 -0.014 0.000 1.076 233 L CA 2.644 57.507 54.840 0.037 0.000 0.749 233 L CB -0.804 41.219 42.059 -0.060 0.000 0.893 233 L HN 0.280 nan 8.230 nan 0.000 0.432 234 S N -0.523 115.180 115.700 0.005 0.000 2.368 234 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 234 S C 1.800 176.407 174.600 0.011 0.000 1.030 234 S CA 1.465 59.662 58.200 -0.004 0.000 0.999 234 S CB -0.570 62.640 63.200 0.016 0.000 0.844 234 S HN 0.469 nan 8.310 nan 0.000 0.459 235 L N 1.877 123.126 121.223 0.044 0.000 1.989 235 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 235 L C 1.923 178.804 176.870 0.019 0.000 1.071 235 L CA 1.701 56.576 54.840 0.058 0.000 0.749 235 L CB -0.756 41.367 42.059 0.107 0.000 0.890 235 L HN 0.258 nan 8.230 nan 0.000 0.431 236 I N -0.992 119.589 120.570 0.018 0.000 2.286 236 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 236 I C 2.349 178.447 176.117 -0.031 0.000 1.115 236 I CA 1.278 62.579 61.300 0.003 0.000 1.392 236 I CB -0.297 37.715 38.000 0.021 0.000 1.065 236 I HN 0.259 nan 8.210 nan 0.000 0.418 237 L N -0.157 121.029 121.223 -0.061 0.000 2.093 237 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 237 L C 2.028 178.819 176.870 -0.131 0.000 1.085 237 L CA 1.020 55.781 54.840 -0.132 0.000 0.755 237 L CB -0.691 41.273 42.059 -0.158 0.000 0.904 237 L HN 0.239 nan 8.230 nan 0.000 0.435 238 D N 0.400 120.765 120.400 -0.058 0.000 2.117 238 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 238 D C 2.277 178.574 176.300 -0.006 0.000 0.987 238 D CA 1.213 55.203 54.000 -0.016 0.000 0.829 238 D CB -0.048 40.753 40.800 0.002 0.000 0.961 238 D HN 0.264 nan 8.370 nan 0.000 0.460 239 I N 0.666 121.222 120.570 -0.024 0.000 2.142 239 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 239 I C 2.136 178.257 176.117 0.006 0.000 1.078 239 I CA 1.295 62.581 61.300 -0.024 0.000 1.343 239 I CB -0.297 37.684 38.000 -0.033 0.000 1.046 239 I HN -0.059 nan 8.210 nan 0.000 0.405 240 D N 0.436 120.837 120.400 0.002 0.000 2.191 240 D HA -0.286 4.354 4.640 -0.000 0.000 0.195 240 D C 1.813 178.199 176.300 0.144 0.000 1.003 240 D CA 1.705 55.723 54.000 0.030 0.000 0.867 240 D CB -0.131 40.646 40.800 -0.038 0.000 0.926 240 D HN 0.473 nan 8.370 nan 0.000 0.450 241 H N -2.111 116.946 119.070 -0.021 0.000 2.538 241 H HA 0.310 4.865 4.556 -0.000 0.000 0.286 241 H C 1.095 176.407 175.328 -0.026 0.000 1.035 241 H CA -0.086 55.949 56.048 -0.022 0.000 1.169 241 H CB 0.444 30.195 29.762 -0.019 0.000 1.417 241 H HN 0.297 nan 8.280 nan 0.000 0.567 242 G N 1.821 110.667 108.800 0.077 0.000 2.132 242 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.234 242 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.234 242 G C 0.260 175.158 174.900 -0.004 0.000 0.989 242 G CA -0.193 44.917 45.100 0.016 0.000 0.676 242 G HN 0.371 nan 8.290 nan 0.000 0.522 243 K N 1.460 121.857 120.400 -0.004 0.000 2.472 243 K HA 0.227 4.546 4.320 -0.000 0.000 0.280 243 K C -1.769 174.783 176.600 -0.080 0.000 1.028 243 K CA -0.818 55.449 56.287 -0.034 0.000 1.045 243 K CB 0.555 33.035 32.500 -0.034 0.000 0.902 243 K HN 0.174 nan 8.250 nan 0.000 0.478 244 P HA 0.087 nan 4.420 nan 0.000 0.276 244 P C -0.959 176.207 177.300 -0.222 0.000 1.235 244 P CA -0.348 62.686 63.100 -0.110 0.000 0.772 244 P CB 1.011 32.674 31.700 -0.063 0.000 0.871 245 V N 4.427 124.164 119.914 -0.295 0.000 2.531 245 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 245 V C 0.250 176.146 176.094 -0.330 0.000 1.034 245 V CA -0.611 61.333 62.300 -0.593 0.000 0.865 245 V CB 2.183 33.627 31.823 -0.631 0.000 0.995 245 V HN 0.480 nan 8.190 nan 0.000 0.424 246 K N 4.080 124.344 120.400 -0.227 0.000 2.292 246 K HA 0.292 4.612 4.320 -0.000 0.000 0.270 246 K C -0.080 176.632 176.600 0.187 0.000 1.062 246 K CA -0.566 55.741 56.287 0.033 0.000 0.916 246 K CB 0.531 33.097 32.500 0.111 0.000 1.166 246 K HN 0.676 nan 8.250 nan 0.000 0.458 247 N N 3.152 121.917 118.700 0.109 0.000 2.414 247 N HA -0.061 4.679 4.740 -0.000 0.000 0.268 247 N C 0.739 176.338 175.510 0.148 0.000 1.286 247 N CA 0.279 53.423 53.050 0.158 0.000 0.896 247 N CB 1.119 39.668 38.487 0.103 0.000 1.093 247 N HN 0.650 nan 8.380 nan 0.000 0.480 248 A N 4.996 127.923 122.820 0.177 0.000 2.070 248 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 248 A C 0.987 178.583 177.584 0.021 0.000 1.159 248 A CA 0.756 52.840 52.037 0.077 0.000 0.656 248 A CB -0.273 18.819 19.000 0.152 0.000 0.800 248 A HN 0.681 nan 8.150 nan 0.000 0.453 249 L N 0.252 121.547 121.223 0.120 0.000 2.326 249 L HA 0.286 4.626 4.340 -0.000 0.000 0.278 249 L C -0.442 176.493 176.870 0.109 0.000 1.092 249 L CA -0.514 54.419 54.840 0.154 0.000 0.810 249 L CB 0.911 43.118 42.059 0.246 0.000 1.153 249 L HN 0.170 nan 8.230 nan 0.000 0.439 250 D N 4.130 124.586 120.400 0.095 0.000 2.456 250 D HA 0.519 5.159 4.640 -0.000 0.000 0.219 250 D C -0.815 175.548 176.300 0.106 0.000 1.126 250 D CA -0.083 53.960 54.000 0.072 0.000 0.890 250 D CB 0.390 41.213 40.800 0.037 0.000 1.025 250 D HN 0.283 nan 8.370 nan 0.000 0.511 251 L N 3.100 124.382 121.223 0.098 0.000 2.309 251 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 251 L C 1.231 178.136 176.870 0.058 0.000 1.021 251 L CA -1.139 53.759 54.840 0.096 0.000 0.823 251 L CB 1.482 43.586 42.059 0.074 0.000 1.366 251 L HN 0.025 nan 8.230 nan 0.000 0.423 252 K N 0.888 121.312 120.400 0.040 0.000 2.026 252 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 252 K C 0.337 176.950 176.600 0.022 0.000 1.048 252 K CA 0.943 57.245 56.287 0.026 0.000 0.929 252 K CB -0.274 32.240 32.500 0.024 0.000 0.713 252 K HN 0.377 nan 8.250 nan 0.000 0.439 253 F N 2.270 122.139 119.950 -0.135 0.000 2.580 253 F HA -0.127 4.399 4.527 -0.001 0.000 0.398 253 F C 0.307 176.036 175.800 -0.117 0.000 1.023 253 F CA -0.316 57.597 58.000 -0.146 0.000 1.188 253 F CB 0.189 39.061 39.000 -0.213 0.000 1.005 253 F HN 0.033 nan 8.300 nan 0.000 0.546 254 D N 7.130 127.241 120.400 -0.483 0.000 2.313 254 D HA 0.092 4.732 4.640 -0.000 0.000 0.239 254 D C 0.885 177.003 176.300 -0.304 0.000 1.142 254 D CA -0.423 53.403 54.000 -0.290 0.000 0.847 254 D CB 0.926 41.558 40.800 -0.280 0.000 1.082 254 D HN 0.466 nan 8.370 nan 0.000 0.480 255 M N 2.676 122.255 119.600 -0.036 0.000 2.296 255 M HA -0.100 4.379 4.480 -0.000 0.000 0.265 255 M C 1.669 177.953 176.300 -0.027 0.000 1.064 255 M CA 0.945 56.283 55.300 0.063 0.000 1.109 255 M CB -0.815 31.809 32.600 0.040 0.000 1.396 255 M HN 0.716 nan 8.290 nan 0.000 0.430 256 E N -0.084 120.066 120.200 -0.084 0.000 2.338 256 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 256 E C 1.626 178.172 176.600 -0.089 0.000 1.007 256 E CA 0.798 57.152 56.400 -0.077 0.000 0.849 256 E CB -0.387 29.267 29.700 -0.076 0.000 0.774 256 E HN 0.544 nan 8.360 nan 0.000 0.506 257 Q N 0.534 120.240 119.800 -0.158 0.000 2.217 257 Q HA -0.153 4.187 4.340 -0.000 0.000 0.209 257 Q C 2.064 178.028 176.000 -0.061 0.000 0.988 257 Q CA 1.607 57.312 55.803 -0.164 0.000 0.878 257 Q CB -0.193 28.332 28.738 -0.355 0.000 0.909 257 Q HN 0.467 nan 8.270 nan 0.000 0.424 258 L N 0.447 121.660 121.223 -0.016 0.000 2.552 258 L HA -0.005 4.335 4.340 -0.000 0.000 0.227 258 L C 0.296 177.180 176.870 0.023 0.000 1.146 258 L CA 0.098 54.956 54.840 0.031 0.000 0.858 258 L CB -0.221 41.869 42.059 0.051 0.000 0.969 258 L HN 0.015 nan 8.230 nan 0.000 0.451 259 K N 1.270 121.673 120.400 0.005 0.000 2.530 259 K HA -0.107 4.213 4.320 -0.000 0.000 0.280 259 K C 0.168 176.782 176.600 0.024 0.000 1.004 259 K CA 0.374 56.671 56.287 0.016 0.000 1.071 259 K CB 0.095 32.593 32.500 -0.003 0.000 0.876 259 K HN 0.048 nan 8.250 nan 0.000 0.487 260 D N 1.023 121.453 120.400 0.050 0.000 2.882 260 D HA -0.167 4.473 4.640 -0.000 0.000 0.229 260 D C 0.479 176.784 176.300 0.008 0.000 1.167 260 D CA 1.753 55.777 54.000 0.039 0.000 0.759 260 D CB -1.277 39.532 40.800 0.014 0.000 1.088 260 D HN 0.630 nan 8.370 nan 0.000 0.425 261 S N -1.572 114.140 115.700 0.021 0.000 2.539 261 S HA 0.198 4.668 4.470 -0.000 0.000 0.221 261 S C 0.622 175.241 174.600 0.031 0.000 0.987 261 S CA -0.512 57.700 58.200 0.019 0.000 0.929 261 S CB 0.823 64.083 63.200 0.100 0.000 0.832 261 S HN 0.171 nan 8.310 nan 0.000 0.492 262 I N 2.526 123.111 120.570 0.024 0.000 2.437 262 I HA 0.443 4.613 4.170 -0.000 0.000 0.298 262 I C -0.339 175.772 176.117 -0.010 0.000 0.984 262 I CA -0.767 60.548 61.300 0.025 0.000 1.214 262 I CB 1.314 39.320 38.000 0.010 0.000 1.365 262 I HN 0.122 nan 8.210 nan 0.000 0.469 263 D N 5.776 126.173 120.400 -0.005 0.000 2.468 263 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 263 D C 1.044 177.337 176.300 -0.012 0.000 1.155 263 D CA -0.231 53.761 54.000 -0.013 0.000 0.924 263 D CB 0.515 41.306 40.800 -0.015 0.000 1.029 263 D HN 0.386 nan 8.370 nan 0.000 0.515 264 R N 1.619 122.100 120.500 -0.031 0.000 2.323 264 R HA 0.016 4.356 4.340 -0.000 0.000 0.198 264 R C 1.143 177.411 176.300 -0.053 0.000 0.988 264 R CA 0.324 56.387 56.100 -0.062 0.000 1.041 264 R CB 0.576 30.813 30.300 -0.106 0.000 0.926 264 R HN 0.226 nan 8.270 nan 0.000 0.476 265 E N 1.131 121.316 120.200 -0.024 0.000 2.250 265 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 265 E C 0.088 176.689 176.600 0.002 0.000 0.986 265 E CA 0.791 57.182 56.400 -0.014 0.000 0.849 265 E CB 0.372 30.072 29.700 -0.001 0.000 0.797 265 E HN 0.182 nan 8.360 nan 0.000 0.482 266 K N 1.073 121.482 120.400 0.016 0.000 2.403 266 K HA 0.362 4.682 4.320 -0.000 0.000 0.235 266 K C -0.428 176.229 176.600 0.094 0.000 1.142 266 K CA -0.095 56.223 56.287 0.052 0.000 1.114 266 K CB 0.396 32.918 32.500 0.036 0.000 1.777 266 K HN -0.074 nan 8.250 nan 0.000 0.424 267 I N 1.201 121.821 120.570 0.083 0.000 2.474 267 I HA 0.514 4.684 4.170 -0.000 0.000 0.294 267 I C -0.430 175.838 176.117 0.251 0.000 1.005 267 I CA -0.814 60.553 61.300 0.111 0.000 1.113 267 I CB 2.051 39.989 38.000 -0.104 0.000 1.289 267 I HN 0.286 nan 8.210 nan 0.000 0.436 268 A N 4.962 128.002 122.820 0.368 0.000 2.449 268 A HA 0.764 5.084 4.320 -0.000 0.000 0.302 268 A C -1.470 176.312 177.584 0.330 0.000 1.048 268 A CA -0.648 51.609 52.037 0.366 0.000 0.708 268 A CB 2.063 21.233 19.000 0.283 0.000 1.274 268 A HN 0.484 nan 8.150 nan 0.000 0.410 269 V N 4.017 123.989 119.914 0.096 0.000 2.398 269 V HA 0.707 4.827 4.120 -0.000 0.000 0.286 269 V C -0.752 175.229 176.094 -0.187 0.000 1.026 269 V CA -0.479 61.711 62.300 -0.184 0.000 0.868 269 V CB 0.730 32.139 31.823 -0.690 0.000 0.982 269 V HN 0.693 nan 8.190 nan 0.000 0.443 270 I N 5.820 126.261 120.570 -0.215 0.000 2.740 270 I HA 0.922 5.092 4.170 -0.000 0.000 0.303 270 I C 0.409 176.050 176.117 -0.794 0.000 1.044 270 I CA -0.573 60.533 61.300 -0.323 0.000 1.064 270 I CB 2.300 40.252 38.000 -0.080 0.000 1.249 270 I HN 0.788 nan 8.210 nan 0.000 0.433 271 G N 2.085 110.373 108.800 -0.853 0.000 2.667 271 G HA2 0.310 4.270 3.960 -0.000 0.000 0.294 271 G HA3 0.310 4.270 3.960 -0.000 0.000 0.294 271 G C -2.081 172.444 174.900 -0.625 0.000 1.467 271 G CA -0.442 44.018 45.100 -1.066 0.000 0.852 271 G HN 0.703 nan 8.290 nan 0.000 0.521 275 G N 0.353 109.197 108.800 0.073 0.000 2.471 275 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.219 275 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.219 275 G C 1.592 176.366 174.900 -0.211 0.000 1.125 275 G CA 1.104 46.089 45.100 -0.191 0.000 0.775 275 G HN 0.490 nan 8.290 nan 0.000 0.548 276 G N 0.832 109.567 108.800 -0.108 0.000 2.411 276 G HA2 0.176 4.136 3.960 -0.000 0.000 0.213 276 G HA3 0.176 4.136 3.960 -0.000 0.000 0.213 276 G C 1.999 176.869 174.900 -0.050 0.000 1.166 276 G CA 1.170 46.199 45.100 -0.119 0.000 0.802 276 G HN 0.508 nan 8.290 nan 0.000 0.533 277 A N 0.517 123.372 122.820 0.057 0.000 1.978 277 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 277 A C 2.474 180.038 177.584 -0.034 0.000 1.170 277 A CA 2.450 54.513 52.037 0.043 0.000 0.636 277 A CB -0.842 18.211 19.000 0.088 0.000 0.810 277 A HN 0.289 nan 8.150 nan 0.000 0.448 278 T N -0.452 114.056 114.554 -0.076 0.000 2.777 278 T HA -0.089 4.260 4.350 -0.000 0.000 0.266 278 T C 1.894 176.460 174.700 -0.224 0.000 1.040 278 T CA 1.321 63.311 62.100 -0.182 0.000 1.141 278 T CB -0.438 68.263 68.868 -0.278 0.000 0.868 278 T HN 0.174 nan 8.240 nan 0.000 0.444 279 V N 1.486 121.250 119.914 -0.250 0.000 2.250 279 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 279 V C 2.334 178.289 176.094 -0.232 0.000 1.065 279 V CA 1.867 63.996 62.300 -0.285 0.000 1.039 279 V CB -0.594 31.048 31.823 -0.300 0.000 0.647 279 V HN 0.461 nan 8.190 nan 0.000 0.446 280 I N -0.883 119.584 120.570 -0.172 0.000 2.233 280 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 280 I C 2.615 178.662 176.117 -0.117 0.000 1.093 280 I CA 1.535 62.761 61.300 -0.123 0.000 1.380 280 I CB -0.312 37.658 38.000 -0.050 0.000 1.067 280 I HN 0.311 nan 8.210 nan 0.000 0.413 281 Q N 0.477 120.202 119.800 -0.125 0.000 2.135 281 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 281 Q C 2.084 178.012 176.000 -0.120 0.000 0.981 281 Q CA 2.395 58.125 55.803 -0.122 0.000 0.856 281 Q CB -0.309 28.355 28.738 -0.122 0.000 0.902 281 Q HN 0.393 nan 8.270 nan 0.000 0.425 282 T N 0.445 114.899 114.554 -0.167 0.000 2.737 282 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 282 T C 1.666 176.292 174.700 -0.123 0.000 1.038 282 T CA 1.273 63.258 62.100 -0.191 0.000 1.144 282 T CB -0.210 68.418 68.868 -0.400 0.000 0.866 282 T HN 0.221 nan 8.240 nan 0.000 0.434 283 L N 0.952 122.095 121.223 -0.134 0.000 2.046 283 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 283 L C 2.859 179.724 176.870 -0.009 0.000 1.077 283 L CA 1.193 56.010 54.840 -0.039 0.000 0.747 283 L CB -0.664 41.363 42.059 -0.054 0.000 0.896 283 L HN 0.283 nan 8.230 nan 0.000 0.432 284 S N -0.312 115.365 115.700 -0.040 0.000 2.400 284 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 284 S C 1.682 176.275 174.600 -0.012 0.000 1.025 284 S CA 1.518 59.700 58.200 -0.030 0.000 0.993 284 S CB -0.118 63.047 63.200 -0.057 0.000 0.808 284 S HN 0.491 nan 8.310 nan 0.000 0.478 285 E N -0.438 119.758 120.200 -0.006 0.000 2.476 285 E HA 0.137 4.487 4.350 -0.000 0.000 0.199 285 E C -0.496 176.133 176.600 0.048 0.000 1.021 285 E CA 0.047 56.452 56.400 0.008 0.000 0.907 285 E CB 0.448 30.142 29.700 -0.009 0.000 0.974 285 E HN 0.306 nan 8.360 nan 0.000 0.489 286 D N 0.488 120.942 120.400 0.090 0.000 2.351 286 D HA 0.022 4.662 4.640 -0.000 0.000 0.235 286 D C 0.503 176.913 176.300 0.183 0.000 1.331 286 D CA -0.057 54.036 54.000 0.155 0.000 0.959 286 D CB 0.705 41.672 40.800 0.280 0.000 1.432 286 D HN -0.237 nan 8.370 nan 0.000 0.544 287 Q N 1.364 121.218 119.800 0.091 0.000 2.439 287 Q HA -0.038 4.302 4.340 -0.000 0.000 0.211 287 Q C 1.441 177.464 176.000 0.038 0.000 0.978 287 Q CA 0.683 56.526 55.803 0.066 0.000 0.897 287 Q CB 0.147 28.905 28.738 0.034 0.000 0.956 287 Q HN 0.521 nan 8.270 nan 0.000 0.483 288 R N -0.552 119.935 120.500 -0.022 0.000 2.189 288 R HA -0.022 4.318 4.340 -0.000 0.000 0.223 288 R C 0.177 176.360 176.300 -0.195 0.000 1.092 288 R CA 0.292 56.299 56.100 -0.156 0.000 0.989 288 R CB -0.092 30.033 30.300 -0.291 0.000 0.876 288 R HN 0.070 nan 8.270 nan 0.000 0.457 289 F N 0.934 120.893 119.950 0.015 0.000 2.438 289 F HA 0.151 4.677 4.527 -0.002 0.000 0.356 289 F C 1.398 177.215 175.800 0.028 0.000 1.099 289 F CA -0.308 57.706 58.000 0.024 0.000 1.185 289 F CB 0.888 39.896 39.000 0.013 0.000 1.115 289 F HN -0.325 nan 8.300 nan 0.000 0.526 290 R N 1.872 122.491 120.500 0.197 0.000 2.276 290 R HA 0.150 4.490 4.340 -0.000 0.000 0.196 290 R C -0.194 176.190 176.300 0.139 0.000 0.961 290 R CA 0.292 56.471 56.100 0.132 0.000 1.024 290 R CB -0.778 29.583 30.300 0.101 0.000 0.940 290 R HN 0.713 nan 8.270 nan 0.000 0.480 291 C N -4.035 115.373 119.300 0.179 0.000 3.275 291 C HA 0.799 5.258 4.460 -0.000 0.000 0.345 291 C C -0.380 174.703 174.990 0.155 0.000 1.257 291 C CA -0.813 58.304 59.018 0.165 0.000 1.203 291 C CB 1.468 29.319 27.740 0.185 0.000 1.492 291 C HN 0.326 nan 8.230 nan 0.000 0.484 292 G N 0.862 109.724 108.800 0.104 0.000 2.612 292 G HA2 0.798 4.758 3.960 -0.000 0.000 0.298 292 G HA3 0.798 4.758 3.960 -0.000 0.000 0.298 292 G C -1.664 173.179 174.900 -0.095 0.000 1.336 292 G CA -0.806 44.273 45.100 -0.034 0.000 0.953 292 G HN 1.052 nan 8.290 nan 0.000 0.482 293 I N 1.382 121.844 120.570 -0.180 0.000 2.439 293 I HA 0.469 4.639 4.170 -0.000 0.000 0.283 293 I C 0.321 176.218 176.117 -0.367 0.000 1.023 293 I CA -0.843 60.278 61.300 -0.298 0.000 1.100 293 I CB 2.083 39.957 38.000 -0.210 0.000 1.238 293 I HN 0.567 nan 8.210 nan 0.000 0.445 294 A N 8.114 130.664 122.820 -0.450 0.000 2.269 294 A HA 0.684 5.004 4.320 -0.000 0.000 0.302 294 A C -0.403 176.975 177.584 -0.345 0.000 1.266 294 A CA -0.350 51.461 52.037 -0.377 0.000 0.894 294 A CB 0.142 18.911 19.000 -0.386 0.000 1.147 294 A HN 0.724 nan 8.150 nan 0.000 0.537 295 L N 2.668 123.662 121.223 -0.382 0.000 2.259 295 L HA 0.278 4.618 4.340 -0.000 0.000 0.288 295 L C -0.157 176.449 176.870 -0.440 0.000 1.051 295 L CA -0.506 53.974 54.840 -0.600 0.000 0.824 295 L CB 0.456 42.082 42.059 -0.721 0.000 1.206 295 L HN 0.743 nan 8.230 nan 0.000 0.429 296 D N 2.906 123.122 120.400 -0.306 0.000 2.737 296 D HA -0.170 4.470 4.640 -0.000 0.000 0.238 296 D C 0.422 176.795 176.300 0.122 0.000 1.157 296 D CA 0.880 54.894 54.000 0.023 0.000 0.694 296 D CB -0.084 40.763 40.800 0.079 0.000 1.021 296 D HN 0.705 nan 8.370 nan 0.000 0.420 297 A N 0.498 123.422 122.820 0.174 0.000 2.531 297 A HA 0.269 4.589 4.320 -0.000 0.000 0.236 297 A C 0.146 177.997 177.584 0.444 0.000 1.062 297 A CA 0.190 52.368 52.037 0.235 0.000 0.760 297 A CB 0.240 19.401 19.000 0.267 0.000 0.995 297 A HN 0.442 nan 8.150 nan 0.000 0.501 298 W N 4.115 125.539 121.300 0.206 0.000 2.329 298 W HA 0.540 5.200 4.660 -0.000 0.000 0.312 298 W C 0.090 176.706 176.519 0.162 0.000 1.054 298 W CA -1.125 56.378 57.345 0.264 0.000 1.245 298 W CB 1.097 30.709 29.460 0.254 0.000 1.255 298 W HN 0.598 nan 8.180 nan 0.000 0.436 299 M N 5.792 125.310 119.600 -0.136 0.000 2.441 299 M HA 0.018 4.498 4.480 -0.000 0.000 0.244 299 M C 1.544 177.676 176.300 -0.280 0.000 1.122 299 M CA 0.091 55.315 55.300 -0.126 0.000 1.041 299 M CB -1.157 31.443 32.600 0.000 0.000 1.438 299 M HN 0.607 nan 8.290 nan 0.000 0.484 300 F N 3.327 122.828 119.950 -0.747 0.000 2.120 300 F HA -0.148 4.379 4.527 0.000 0.000 0.300 300 F C -0.789 174.660 175.800 -0.584 0.000 1.095 300 F CA 2.157 59.769 58.000 -0.646 0.000 1.249 300 F CB -1.440 37.122 39.000 -0.729 0.000 0.995 300 F HN 0.130 nan 8.300 nan 0.000 0.480 301 P HA -0.125 nan 4.420 nan 0.000 0.220 301 P C 0.136 177.206 177.300 -0.383 0.000 1.148 301 P CA 1.006 63.783 63.100 -0.538 0.000 0.803 301 P CB -0.123 31.362 31.700 -0.357 0.000 0.782 302 L N -0.290 120.738 121.223 -0.325 0.000 2.416 302 L HA 0.214 4.553 4.340 -0.000 0.000 0.272 302 L C 1.288 177.947 176.870 -0.352 0.000 1.161 302 L CA -0.578 54.087 54.840 -0.292 0.000 0.845 302 L CB 0.025 41.937 42.059 -0.245 0.000 1.119 302 L HN -0.006 nan 8.230 nan 0.000 0.464 303 G N 1.131 109.722 108.800 -0.347 0.000 2.432 303 G HA2 0.123 4.083 3.960 -0.000 0.000 0.257 303 G HA3 0.123 4.083 3.960 -0.000 0.000 0.257 303 G C 0.446 175.088 174.900 -0.430 0.000 1.238 303 G CA -0.483 44.435 45.100 -0.304 0.000 0.838 303 G HN 0.822 nan 8.290 nan 0.000 0.547 304 D N 0.905 121.162 120.400 -0.238 0.000 2.191 304 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 304 D C 2.258 178.464 176.300 -0.157 0.000 1.007 304 D CA 1.713 55.655 54.000 -0.097 0.000 0.865 304 D CB 0.016 40.812 40.800 -0.007 0.000 0.929 304 D HN 0.669 nan 8.370 nan 0.000 0.447 305 E N 1.484 121.587 120.200 -0.162 0.000 2.204 305 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 305 E C 2.028 178.531 176.600 -0.162 0.000 0.990 305 E CA 0.845 57.173 56.400 -0.120 0.000 0.821 305 E CB -0.549 29.096 29.700 -0.090 0.000 0.750 305 E HN 0.316 nan 8.360 nan 0.000 0.477 306 V N 0.586 120.314 119.914 -0.311 0.000 2.667 306 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 306 V C 1.938 177.921 176.094 -0.186 0.000 1.065 306 V CA 1.433 63.570 62.300 -0.271 0.000 1.083 306 V CB -1.007 30.627 31.823 -0.316 0.000 0.692 306 V HN 0.132 nan 8.190 nan 0.000 0.468 307 Y N 1.288 121.579 120.300 -0.015 0.000 2.403 307 Y HA -0.140 4.411 4.550 0.002 0.000 0.291 307 Y C 2.656 178.563 175.900 0.012 0.000 1.143 307 Y CA 1.097 59.201 58.100 0.006 0.000 1.257 307 Y CB -0.858 37.611 38.460 0.014 0.000 0.984 307 Y HN 0.421 nan 8.280 nan 0.000 0.550 308 S N -0.136 115.638 115.700 0.123 0.000 2.593 308 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 308 S C 0.982 175.606 174.600 0.039 0.000 0.966 308 S CA -0.248 57.998 58.200 0.077 0.000 0.914 308 S CB -0.125 63.110 63.200 0.059 0.000 0.776 308 S HN 0.391 nan 8.310 nan 0.000 0.523 309 R N 0.783 121.296 120.500 0.022 0.000 2.734 309 R HA 0.437 4.777 4.340 -0.000 0.000 0.395 309 R C -1.155 175.144 176.300 -0.001 0.000 1.096 309 R CA -0.045 56.055 56.100 0.000 0.000 1.071 309 R CB 0.337 30.623 30.300 -0.023 0.000 1.348 309 R HN 0.413 nan 8.270 nan 0.000 0.600 310 I N 0.448 121.025 120.570 0.012 0.000 2.623 310 I HA 0.256 4.426 4.170 -0.000 0.000 0.275 310 I C -1.981 174.140 176.117 0.007 0.000 1.108 310 I CA -2.035 59.268 61.300 0.005 0.000 1.120 310 I CB 2.051 40.054 38.000 0.005 0.000 1.249 310 I HN -0.198 nan 8.210 nan 0.000 0.500 311 P HA -0.151 nan 4.420 nan 0.000 0.216 311 P C 0.177 177.487 177.300 0.017 0.000 1.153 311 P CA 1.281 64.391 63.100 0.017 0.000 0.858 311 P CB 0.138 31.852 31.700 0.022 0.000 0.789 312 Q N -0.223 119.588 119.800 0.018 0.000 2.394 312 Q HA 0.227 4.567 4.340 -0.000 0.000 0.248 312 Q C -2.191 173.810 176.000 0.002 0.000 0.992 312 Q CA -1.977 53.841 55.803 0.025 0.000 0.888 312 Q CB -1.312 27.453 28.738 0.044 0.000 1.257 312 Q HN 0.078 nan 8.270 nan 0.000 0.462 313 P HA -0.018 nan 4.420 nan 0.000 0.264 313 P C -1.152 176.187 177.300 0.066 0.000 1.183 313 P CA 0.007 63.072 63.100 -0.060 0.000 0.763 313 P CB 0.354 31.810 31.700 -0.407 0.000 0.807 314 L N 5.244 126.486 121.223 0.030 0.000 2.439 314 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 314 L C -1.713 175.010 176.870 -0.246 0.000 0.972 314 L CA -0.704 54.043 54.840 -0.154 0.000 0.836 314 L CB 1.066 42.959 42.059 -0.276 0.000 1.255 314 L HN 0.102 nan 8.230 nan 0.000 0.404 315 F N 5.523 125.037 119.950 -0.727 0.000 2.411 315 F HA 0.553 5.080 4.527 -0.001 0.000 0.352 315 F C -1.273 174.194 175.800 -0.554 0.000 1.123 315 F CA -1.435 56.071 58.000 -0.823 0.000 1.044 315 F CB 0.985 39.014 39.000 -1.619 0.000 1.135 315 F HN 0.303 nan 8.300 nan 0.000 0.461 316 F N 7.026 126.945 119.950 -0.053 0.000 2.361 316 F HA 0.457 4.984 4.527 -0.000 0.000 0.364 316 F C -0.053 175.536 175.800 -0.353 0.000 1.120 316 F CA -0.480 57.417 58.000 -0.171 0.000 1.102 316 F CB 0.900 39.900 39.000 0.000 0.000 1.183 316 F HN 0.200 nan 8.300 nan 0.000 0.476 317 I N 5.080 125.449 120.570 -0.336 0.000 2.354 317 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 317 I C -0.658 175.414 176.117 -0.074 0.000 1.007 317 I CA -0.670 60.446 61.300 -0.306 0.000 1.167 317 I CB 0.683 38.407 38.000 -0.458 0.000 1.320 317 I HN 0.465 nan 8.210 nan 0.000 0.458 318 N N 4.341 123.105 118.700 0.107 0.000 2.487 318 N HA 0.316 5.055 4.740 -0.000 0.000 0.292 318 N C -0.178 175.565 175.510 0.389 0.000 1.108 318 N CA -0.490 52.701 53.050 0.236 0.000 0.956 318 N CB 1.818 40.407 38.487 0.170 0.000 1.176 318 N HN 0.576 nan 8.380 nan 0.000 0.484 319 S N -0.458 115.549 115.700 0.512 0.000 2.617 319 S HA 0.175 4.645 4.470 -0.000 0.000 0.269 319 S C 0.960 175.681 174.600 0.201 0.000 1.292 319 S CA -0.550 57.864 58.200 0.356 0.000 1.010 319 S CB 1.676 65.134 63.200 0.429 0.000 0.944 319 S HN 0.532 nan 8.310 nan 0.000 0.536 320 E N 0.469 120.700 120.200 0.051 0.000 2.038 320 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 320 E C 1.164 177.608 176.600 -0.259 0.000 1.000 320 E CA 1.702 57.989 56.400 -0.189 0.000 0.803 320 E CB -0.267 29.167 29.700 -0.442 0.000 0.750 320 E HN 0.876 nan 8.360 nan 0.000 0.448 321 Y N -1.242 119.147 120.300 0.147 0.000 2.519 321 Y HA -0.076 4.474 4.550 -0.000 0.000 0.287 321 Y C 1.760 177.764 175.900 0.174 0.000 1.128 321 Y CA 0.315 58.492 58.100 0.129 0.000 1.282 321 Y CB -0.080 38.434 38.460 0.090 0.000 1.027 321 Y HN 0.119 nan 8.280 nan 0.000 0.551 322 F N 0.712 120.783 119.950 0.202 0.000 2.206 322 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 322 F C 1.126 177.041 175.800 0.191 0.000 1.090 322 F CA 0.646 58.728 58.000 0.138 0.000 1.323 322 F CB -0.253 38.823 39.000 0.126 0.000 1.028 322 F HN -0.149 nan 8.300 nan 0.000 0.492 323 Q N 1.179 121.012 119.800 0.056 0.000 2.392 323 Q HA 0.166 4.506 4.340 -0.000 0.000 0.262 323 Q C -1.149 174.873 176.000 0.035 0.000 1.003 323 Q CA 0.198 55.967 55.803 -0.056 0.000 0.888 323 Q CB 0.725 29.456 28.738 -0.012 0.000 1.260 323 Q HN 0.550 nan 8.270 nan 0.000 0.435 324 Y N -1.932 118.240 120.300 -0.213 0.000 2.571 324 Y HA 0.382 4.932 4.550 -0.001 0.000 0.341 324 Y C -2.291 173.537 175.900 -0.119 0.000 1.076 324 Y CA -2.628 55.378 58.100 -0.157 0.000 1.029 324 Y CB 0.699 39.055 38.460 -0.173 0.000 1.308 324 Y HN 0.307 nan 8.280 nan 0.000 0.461 325 P HA -0.368 nan 4.420 nan 0.000 0.216 325 P C 1.623 178.841 177.300 -0.136 0.000 1.167 325 P CA 3.674 66.732 63.100 -0.069 0.000 0.933 325 P CB -0.237 31.460 31.700 -0.004 0.000 0.793 326 A N -1.267 121.532 122.820 -0.035 0.000 2.032 326 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 326 A C 2.280 179.722 177.584 -0.237 0.000 1.165 326 A CA 1.999 54.013 52.037 -0.039 0.000 0.645 326 A CB -1.464 17.638 19.000 0.170 0.000 0.807 326 A HN 0.267 nan 8.150 nan 0.000 0.453 327 N N -0.355 117.967 118.700 -0.630 0.000 2.220 327 N HA -0.051 4.689 4.740 -0.000 0.000 0.182 327 N C 1.638 176.907 175.510 -0.402 0.000 1.023 327 N CA 1.126 53.794 53.050 -0.638 0.000 0.856 327 N CB -0.051 37.726 38.487 -1.183 0.000 0.997 327 N HN 0.350 nan 8.380 nan 0.000 0.429 328 I N 1.530 121.871 120.570 -0.382 0.000 2.361 328 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 328 I C 2.407 178.352 176.117 -0.286 0.000 1.133 328 I CA 0.635 61.752 61.300 -0.305 0.000 1.413 328 I CB -0.788 37.066 38.000 -0.243 0.000 1.073 328 I HN 0.189 nan 8.210 nan 0.000 0.424 329 I N 1.557 121.977 120.570 -0.250 0.000 2.179 329 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 329 I C 2.407 178.346 176.117 -0.298 0.000 1.088 329 I CA 1.806 62.970 61.300 -0.226 0.000 1.357 329 I CB -0.423 37.479 38.000 -0.162 0.000 1.051 329 I HN 0.070 nan 8.210 nan 0.000 0.409 330 K N -0.542 119.657 120.400 -0.335 0.000 2.097 330 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 330 K C 2.102 178.400 176.600 -0.502 0.000 1.049 330 K CA 1.747 57.714 56.287 -0.534 0.000 0.933 330 K CB -0.260 32.033 32.500 -0.345 0.000 0.717 330 K HN 0.325 nan 8.250 nan 0.000 0.442 331 M N 0.613 120.000 119.600 -0.355 0.000 2.080 331 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 331 M C 1.956 178.115 176.300 -0.234 0.000 1.068 331 M CA 1.775 56.825 55.300 -0.417 0.000 1.109 331 M CB -0.292 31.831 32.600 -0.797 0.000 1.342 331 M HN 0.037 nan 8.290 nan 0.000 0.405 332 K N 0.081 120.338 120.400 -0.238 0.000 2.217 332 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 332 K C 1.828 178.422 176.600 -0.011 0.000 1.051 332 K CA 0.795 56.999 56.287 -0.137 0.000 0.952 332 K CB -0.049 32.284 32.500 -0.279 0.000 0.736 332 K HN 0.270 nan 8.250 nan 0.000 0.453 333 K N 0.232 120.533 120.400 -0.165 0.000 2.286 333 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 333 K C 1.606 178.214 176.600 0.012 0.000 1.045 333 K CA 0.958 57.146 56.287 -0.165 0.000 0.935 333 K CB -0.158 32.039 32.500 -0.504 0.000 0.737 333 K HN 0.223 nan 8.250 nan 0.000 0.460 334 C N -0.036 119.324 119.300 0.100 0.000 2.562 334 C HA 0.079 4.539 4.460 -0.000 0.000 0.266 334 C C 0.749 175.814 174.990 0.124 0.000 1.382 334 C CA -0.657 58.476 59.018 0.192 0.000 1.742 334 C CB -1.145 26.775 27.740 0.299 0.000 1.812 334 C HN 0.218 nan 8.230 nan 0.000 0.559 335 Y N 0.873 121.202 120.300 0.048 0.000 2.304 335 Y HA 0.455 5.005 4.550 -0.000 0.000 0.327 335 Y C 0.724 176.650 175.900 0.042 0.000 1.209 335 Y CA 0.701 58.831 58.100 0.049 0.000 1.299 335 Y CB 0.735 39.204 38.460 0.015 0.000 1.249 335 Y HN 0.019 nan 8.280 nan 0.000 0.519 336 S N 2.677 118.468 115.700 0.152 0.000 2.542 336 S HA 0.262 4.731 4.470 -0.000 0.000 0.276 336 S C -2.080 172.576 174.600 0.092 0.000 1.148 336 S CA -1.131 57.130 58.200 0.102 0.000 0.886 336 S CB 1.376 64.612 63.200 0.061 0.000 1.109 336 S HN 0.431 nan 8.310 nan 0.000 0.458 337 P HA -0.117 nan 4.420 nan 0.000 0.218 337 P C 0.758 178.092 177.300 0.056 0.000 1.148 337 P CA 1.313 64.456 63.100 0.070 0.000 0.822 337 P CB -0.044 31.689 31.700 0.054 0.000 0.784 338 D N 0.072 120.499 120.400 0.046 0.000 2.144 338 D HA -0.056 4.584 4.640 -0.000 0.000 0.207 338 D C 0.702 177.022 176.300 0.033 0.000 0.970 338 D CA 0.615 54.637 54.000 0.037 0.000 0.853 338 D CB -0.589 40.230 40.800 0.031 0.000 1.007 338 D HN 0.155 nan 8.370 nan 0.000 0.469 339 K N 1.004 121.419 120.400 0.025 0.000 2.322 339 K HA 0.140 4.460 4.320 -0.000 0.000 0.283 339 K C -0.093 176.504 176.600 -0.005 0.000 1.042 339 K CA -0.280 56.013 56.287 0.009 0.000 0.958 339 K CB 1.297 33.796 32.500 -0.001 0.000 0.984 339 K HN 0.033 nan 8.250 nan 0.000 0.473 340 E N 3.249 123.449 120.200 -0.000 0.000 2.223 340 E HA 0.085 4.435 4.350 -0.000 0.000 0.282 340 E C -1.084 175.479 176.600 -0.061 0.000 1.046 340 E CA -0.268 56.133 56.400 0.002 0.000 0.857 340 E CB 0.613 30.345 29.700 0.052 0.000 1.055 340 E HN 0.231 nan 8.360 nan 0.000 0.409 341 R N 3.432 123.871 120.500 -0.102 0.000 2.575 341 R HA 0.471 4.810 4.340 -0.000 0.000 0.293 341 R C -0.843 175.475 176.300 0.030 0.000 0.983 341 R CA -0.819 55.165 56.100 -0.194 0.000 0.887 341 R CB 1.533 31.327 30.300 -0.844 0.000 1.184 341 R HN 0.372 nan 8.270 nan 0.000 0.445 342 K N 2.487 122.967 120.400 0.134 0.000 2.267 342 K HA 0.555 4.874 4.320 -0.000 0.000 0.246 342 K C -0.862 176.056 176.600 0.530 0.000 0.954 342 K CA -0.720 55.719 56.287 0.254 0.000 0.824 342 K CB 2.509 34.975 32.500 -0.055 0.000 1.167 342 K HN 0.568 nan 8.250 nan 0.000 0.431 343 M N 3.471 123.362 119.600 0.485 0.000 2.271 343 M HA 0.468 4.947 4.480 -0.000 0.000 0.285 343 M C -1.566 174.935 176.300 0.336 0.000 1.059 343 M CA -0.692 54.864 55.300 0.427 0.000 0.940 343 M CB 1.501 34.271 32.600 0.285 0.000 1.636 343 M HN 0.709 nan 8.290 nan 0.000 0.460 344 I N 0.088 120.830 120.570 0.286 0.000 2.934 344 I HA 0.779 4.949 4.170 -0.000 0.000 0.306 344 I C -1.282 174.905 176.117 0.118 0.000 1.110 344 I CA -0.521 60.897 61.300 0.196 0.000 1.019 344 I CB 2.784 40.932 38.000 0.246 0.000 1.227 344 I HN 0.540 nan 8.210 nan 0.000 0.434 345 T N 5.135 119.748 114.554 0.099 0.000 2.824 345 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 345 T C -0.262 174.485 174.700 0.078 0.000 0.993 345 T CA -0.339 61.812 62.100 0.086 0.000 0.967 345 T CB 1.458 70.353 68.868 0.045 0.000 0.960 345 T HN 0.392 nan 8.240 nan 0.000 0.441 346 I N 2.970 123.593 120.570 0.088 0.000 2.331 346 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 346 I C 0.651 176.784 176.117 0.026 0.000 0.998 346 I CA -0.752 60.578 61.300 0.049 0.000 1.267 346 I CB 1.141 39.150 38.000 0.014 0.000 1.386 346 I HN 0.318 nan 8.210 nan 0.000 0.476 347 R N 3.592 124.104 120.500 0.020 0.000 2.340 347 R HA 0.370 4.710 4.340 -0.000 0.000 0.300 347 R C 1.041 177.369 176.300 0.046 0.000 1.069 347 R CA 0.777 56.886 56.100 0.015 0.000 0.984 347 R CB 0.912 31.224 30.300 0.020 0.000 1.003 347 R HN 0.972 nan 8.270 nan 0.000 0.459 348 G N 1.639 110.488 108.800 0.082 0.000 2.184 348 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 348 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 348 G C 0.037 175.096 174.900 0.265 0.000 0.975 348 G CA 0.508 45.753 45.100 0.241 0.000 0.642 348 G HN 0.683 nan 8.290 nan 0.000 0.536 349 S N -0.663 115.136 115.700 0.165 0.000 2.632 349 S HA 0.833 5.303 4.470 -0.000 0.000 0.271 349 S C 0.439 175.176 174.600 0.228 0.000 1.260 349 S CA -0.050 58.208 58.200 0.096 0.000 1.010 349 S CB 2.540 65.722 63.200 -0.030 0.000 0.965 349 S HN 1.755 nan 8.310 nan 0.000 0.534 350 V N -0.954 119.040 119.914 0.132 0.000 3.166 350 V HA 0.514 4.633 4.120 -0.000 0.000 0.317 350 V C 1.360 177.614 176.094 0.268 0.000 1.136 350 V CA -0.689 61.746 62.300 0.224 0.000 1.035 350 V CB 0.540 32.425 31.823 0.104 0.000 1.110 350 V HN 1.004 nan 8.190 nan 0.000 0.450 351 H N 0.628 119.839 119.070 0.234 0.000 2.321 351 H HA -0.121 4.435 4.556 -0.001 0.000 0.295 351 H C 1.990 177.485 175.328 0.279 0.000 1.102 351 H CA 2.849 59.047 56.048 0.251 0.000 1.266 351 H CB 0.128 29.941 29.762 0.086 0.000 1.363 351 H HN 0.713 nan 8.280 nan 0.000 0.492 352 Q N 0.077 119.965 119.800 0.147 0.000 2.436 352 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 352 Q C 1.667 177.577 176.000 -0.149 0.000 0.965 352 Q CA 0.665 56.463 55.803 -0.008 0.000 0.910 352 Q CB -0.338 28.401 28.738 0.003 0.000 0.980 352 Q HN 0.642 nan 8.270 nan 0.000 0.491 353 N N -0.258 118.316 118.700 -0.210 0.000 2.348 353 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 353 N C 0.837 176.049 175.510 -0.496 0.000 1.019 353 N CA 0.852 53.649 53.050 -0.421 0.000 0.880 353 N CB -0.071 38.115 38.487 -0.502 0.000 0.965 353 N HN 0.156 nan 8.380 nan 0.000 0.437 354 F N 0.227 120.036 119.950 -0.236 0.000 2.664 354 F HA 0.298 4.825 4.527 0.001 0.000 0.296 354 F C 1.217 176.870 175.800 -0.245 0.000 1.125 354 F CA -0.167 57.681 58.000 -0.253 0.000 1.444 354 F CB -0.101 38.676 39.000 -0.372 0.000 1.114 354 F HN -0.097 nan 8.300 nan 0.000 0.576 355 A N -0.275 122.408 122.820 -0.229 0.000 2.294 355 A HA 0.380 4.700 4.320 -0.000 0.000 0.330 355 A C 0.659 178.126 177.584 -0.194 0.000 1.133 355 A CA -0.542 51.269 52.037 -0.376 0.000 0.836 355 A CB 0.438 19.155 19.000 -0.472 0.000 1.190 355 A HN 0.061 nan 8.150 nan 0.000 0.492 356 D N 0.375 120.687 120.400 -0.146 0.000 2.269 356 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 356 D C 1.021 177.294 176.300 -0.045 0.000 0.963 356 D CA 1.131 55.139 54.000 0.014 0.000 0.864 356 D CB -0.207 40.600 40.800 0.012 0.000 0.936 356 D HN 0.554 nan 8.370 nan 0.000 0.505 357 F N 0.891 120.843 119.950 0.004 0.000 2.373 357 F HA -0.154 4.373 4.527 -0.001 0.000 0.300 357 F C 2.502 178.215 175.800 -0.145 0.000 1.080 357 F CA 0.877 58.866 58.000 -0.018 0.000 1.417 357 F CB -0.400 38.569 39.000 -0.051 0.000 1.070 357 F HN -0.080 nan 8.300 nan 0.000 0.546 358 T N -1.186 113.270 114.554 -0.163 0.000 3.007 358 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 358 T C 1.345 175.683 174.700 -0.602 0.000 1.107 358 T CA 1.130 62.979 62.100 -0.419 0.000 1.118 358 T CB -0.334 68.149 68.868 -0.642 0.000 0.889 358 T HN 0.164 nan 8.240 nan 0.000 0.506 359 F N -0.116 119.744 119.950 -0.151 0.000 2.721 359 F HA 0.519 5.046 4.527 -0.001 0.000 0.301 359 F C 2.077 177.759 175.800 -0.196 0.000 1.096 359 F CA -0.163 57.722 58.000 -0.191 0.000 1.308 359 F CB -0.245 38.587 39.000 -0.279 0.000 1.086 359 F HN 0.108 nan 8.300 nan 0.000 0.587 360 A N -0.225 122.566 122.820 -0.049 0.000 2.021 360 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 360 A C 1.499 179.239 177.584 0.260 0.000 1.163 360 A CA 1.418 53.456 52.037 0.002 0.000 0.676 360 A CB -0.759 18.124 19.000 -0.195 0.000 0.818 360 A HN 0.301 nan 8.150 nan 0.000 0.453 361 T N -4.124 110.555 114.554 0.209 0.000 2.870 361 T HA 0.619 4.969 4.350 -0.000 0.000 0.277 361 T C 0.582 175.346 174.700 0.108 0.000 1.000 361 T CA -0.133 62.093 62.100 0.209 0.000 0.982 361 T CB 1.167 70.167 68.868 0.220 0.000 1.249 361 T HN 0.440 nan 8.240 nan 0.000 0.589 362 G N -0.443 108.409 108.800 0.086 0.000 2.537 362 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 362 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 362 G C 0.402 175.332 174.900 0.049 0.000 1.310 362 G CA -0.834 44.298 45.100 0.054 0.000 1.027 362 G HN 0.840 nan 8.290 nan 0.000 0.505 363 K N -0.725 119.697 120.400 0.036 0.000 2.057 363 K HA -0.030 4.289 4.320 -0.000 0.000 0.207 363 K C 2.213 178.851 176.600 0.064 0.000 1.049 363 K CA 1.224 57.536 56.287 0.041 0.000 0.931 363 K CB -0.126 32.385 32.500 0.018 0.000 0.714 363 K HN 0.402 nan 8.250 nan 0.000 0.440 364 I N 0.774 121.369 120.570 0.042 0.000 2.277 364 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 364 I C 2.007 178.164 176.117 0.067 0.000 1.094 364 I CA 0.646 61.971 61.300 0.043 0.000 1.393 364 I CB -0.185 37.822 38.000 0.012 0.000 1.078 364 I HN 0.062 nan 8.210 nan 0.000 0.417 365 I N 1.072 121.678 120.570 0.060 0.000 2.226 365 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 365 I C 2.694 178.854 176.117 0.072 0.000 1.100 365 I CA 1.819 63.158 61.300 0.066 0.000 1.374 365 I CB -2.124 35.923 38.000 0.078 0.000 1.057 365 I HN 0.245 nan 8.210 nan 0.000 0.413 366 G N -0.040 108.805 108.800 0.075 0.000 2.418 366 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 366 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 366 G C 1.718 176.635 174.900 0.028 0.000 1.158 366 G CA 0.650 45.780 45.100 0.050 0.000 0.771 366 G HN 0.407 nan 8.290 nan 0.000 0.545 367 H N 0.139 119.198 119.070 -0.020 0.000 2.357 367 H HA 0.035 4.591 4.556 0.000 0.000 0.301 367 H C 2.659 177.967 175.328 -0.033 0.000 1.082 367 H CA 1.261 57.288 56.048 -0.033 0.000 1.342 367 H CB 0.029 29.770 29.762 -0.035 0.000 1.389 367 H HN 0.188 nan 8.280 nan 0.000 0.511 368 M N 0.210 119.866 119.600 0.094 0.000 2.080 368 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 368 M C 2.376 178.669 176.300 -0.012 0.000 1.068 368 M CA 1.189 56.515 55.300 0.043 0.000 1.109 368 M CB -0.689 31.935 32.600 0.041 0.000 1.342 368 M HN 0.241 nan 8.290 nan 0.000 0.405 369 L N -0.432 120.783 121.223 -0.013 0.000 2.591 369 L HA -0.013 4.327 4.340 -0.000 0.000 0.228 369 L C 0.501 177.340 176.870 -0.053 0.000 1.133 369 L CA 0.130 54.956 54.840 -0.025 0.000 0.880 369 L CB -0.233 41.827 42.059 0.001 0.000 1.033 369 L HN 0.372 nan 8.230 nan 0.000 0.450 370 K N -0.699 119.644 120.400 -0.095 0.000 3.230 370 K HA -0.192 4.128 4.320 -0.000 0.000 0.285 370 K C 0.838 177.391 176.600 -0.079 0.000 1.196 370 K CA 0.174 56.387 56.287 -0.125 0.000 0.838 370 K CB -1.693 30.753 32.500 -0.091 0.000 1.262 370 K HN 0.291 nan 8.250 nan 0.000 0.492 371 L N -0.352 120.830 121.223 -0.069 0.000 2.418 371 L HA 0.017 4.356 4.340 -0.000 0.000 0.218 371 L C 0.687 177.491 176.870 -0.110 0.000 1.125 371 L CA 0.924 55.733 54.840 -0.053 0.000 0.835 371 L CB -0.057 42.003 42.059 0.001 0.000 0.953 371 L HN 0.154 nan 8.230 nan 0.000 0.454 372 K N -0.828 119.490 120.400 -0.136 0.000 2.435 372 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 372 K C -0.204 176.273 176.600 -0.205 0.000 0.954 372 K CA -0.536 55.664 56.287 -0.145 0.000 0.820 372 K CB 2.386 34.848 32.500 -0.063 0.000 1.292 372 K HN -0.077 nan 8.250 nan 0.000 0.436 373 G N -0.030 108.701 108.800 -0.115 0.000 2.938 373 G HA2 0.118 4.078 3.960 -0.000 0.000 0.258 373 G HA3 0.118 4.078 3.960 -0.000 0.000 0.258 373 G C -0.091 174.863 174.900 0.090 0.000 1.356 373 G CA -0.321 44.734 45.100 -0.075 0.000 1.052 373 G HN 0.532 nan 8.290 nan 0.000 0.550 374 D N -0.647 119.842 120.400 0.148 0.000 2.084 374 D HA -0.083 4.557 4.640 -0.000 0.000 0.194 374 D C 1.477 177.830 176.300 0.087 0.000 0.990 374 D CA 0.420 54.516 54.000 0.159 0.000 0.826 374 D CB -0.096 40.793 40.800 0.148 0.000 0.971 374 D HN 0.226 nan 8.370 nan 0.000 0.453 375 I N 1.441 122.050 120.570 0.065 0.000 2.872 375 I HA -0.135 4.035 4.170 -0.000 0.000 0.291 375 I C 0.368 176.486 176.117 0.002 0.000 1.216 375 I CA -0.142 61.174 61.300 0.026 0.000 1.424 375 I CB 0.636 38.642 38.000 0.010 0.000 1.351 375 I HN -0.101 nan 8.210 nan 0.000 0.592 376 D N 4.097 124.495 120.400 -0.005 0.000 2.362 376 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 376 D C 0.875 177.146 176.300 -0.049 0.000 1.132 376 D CA 0.030 54.022 54.000 -0.014 0.000 0.907 376 D CB 1.436 42.238 40.800 0.002 0.000 1.195 376 D HN 0.533 nan 8.370 nan 0.000 0.429 377 S N 1.674 117.327 115.700 -0.078 0.000 2.345 377 S HA -0.145 4.324 4.470 -0.000 0.000 0.220 377 S C 1.623 176.229 174.600 0.010 0.000 1.031 377 S CA 0.636 58.724 58.200 -0.187 0.000 0.996 377 S CB -0.299 62.646 63.200 -0.426 0.000 0.882 377 S HN 0.553 nan 8.310 nan 0.000 0.445 378 N N 0.907 119.721 118.700 0.190 0.000 2.223 378 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 378 N C 1.643 177.185 175.510 0.054 0.000 1.016 378 N CA 0.971 54.136 53.050 0.192 0.000 0.863 378 N CB -0.137 38.422 38.487 0.120 0.000 0.983 378 N HN 0.196 nan 8.380 nan 0.000 0.429 379 V N 1.400 121.323 119.914 0.015 0.000 2.488 379 V HA -0.100 4.020 4.120 -0.000 0.000 0.246 379 V C 2.430 178.500 176.094 -0.040 0.000 1.046 379 V CA 1.499 63.791 62.300 -0.012 0.000 1.053 379 V CB -0.602 31.217 31.823 -0.007 0.000 0.679 379 V HN 0.238 nan 8.190 nan 0.000 0.458 380 A N -0.159 122.621 122.820 -0.068 0.000 1.902 380 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 380 A C 2.135 179.638 177.584 -0.135 0.000 1.181 380 A CA 2.017 53.978 52.037 -0.127 0.000 0.623 380 A CB -0.487 18.387 19.000 -0.210 0.000 0.818 380 A HN 0.440 nan 8.150 nan 0.000 0.443 381 I N -0.052 120.468 120.570 -0.083 0.000 2.406 381 I HA -0.122 4.048 4.170 -0.000 0.000 0.249 381 I C 1.493 177.575 176.117 -0.058 0.000 1.122 381 I CA 1.413 62.686 61.300 -0.044 0.000 1.431 381 I CB -0.286 37.779 38.000 0.107 0.000 1.087 381 I HN 0.216 nan 8.210 nan 0.000 0.424 382 D N 0.268 120.627 120.400 -0.069 0.000 2.104 382 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 382 D C 2.319 178.517 176.300 -0.169 0.000 0.994 382 D CA 1.450 55.375 54.000 -0.126 0.000 0.830 382 D CB -0.330 40.408 40.800 -0.103 0.000 0.959 382 D HN 0.303 nan 8.370 nan 0.000 0.452 383 L N 0.205 121.360 121.223 -0.113 0.000 1.989 383 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 383 L C 2.581 179.414 176.870 -0.063 0.000 1.071 383 L CA 1.151 55.938 54.840 -0.088 0.000 0.749 383 L CB -0.491 41.545 42.059 -0.038 0.000 0.890 383 L HN 0.002 nan 8.230 nan 0.000 0.431 384 S N -0.236 115.445 115.700 -0.032 0.000 2.365 384 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 384 S C 1.829 176.411 174.600 -0.030 0.000 1.039 384 S CA 1.755 59.975 58.200 0.032 0.000 1.033 384 S CB -0.216 63.081 63.200 0.162 0.000 0.887 384 S HN 0.420 nan 8.310 nan 0.000 0.447 385 N N 1.115 119.757 118.700 -0.097 0.000 2.062 385 N HA -0.022 4.718 4.740 -0.000 0.000 0.191 385 N C 1.741 177.091 175.510 -0.265 0.000 1.042 385 N CA 1.216 54.166 53.050 -0.166 0.000 0.845 385 N CB -0.462 37.915 38.487 -0.183 0.000 1.024 385 N HN 0.460 nan 8.380 nan 0.000 0.424 386 K N 0.977 121.115 120.400 -0.437 0.000 2.044 386 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 386 K C 2.102 178.625 176.600 -0.129 0.000 1.049 386 K CA 1.544 57.430 56.287 -0.667 0.000 0.927 386 K CB -0.261 31.511 32.500 -1.214 0.000 0.713 386 K HN 0.154 nan 8.250 nan 0.000 0.443 387 A N 1.159 123.987 122.820 0.013 0.000 1.883 387 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 387 A C 2.287 180.122 177.584 0.419 0.000 1.186 387 A CA 2.083 54.289 52.037 0.282 0.000 0.624 387 A CB -0.721 18.485 19.000 0.344 0.000 0.822 387 A HN 0.214 nan 8.150 nan 0.000 0.444 388 S N -0.116 115.730 115.700 0.243 0.000 2.353 388 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 388 S C 1.868 176.595 174.600 0.212 0.000 1.035 388 S CA 1.645 59.978 58.200 0.223 0.000 1.025 388 S CB -0.594 62.612 63.200 0.011 0.000 0.902 388 S HN 0.503 nan 8.310 nan 0.000 0.440 389 L N 1.262 122.495 121.223 0.016 0.000 1.990 389 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 389 L C 2.827 179.877 176.870 0.300 0.000 1.072 389 L CA 1.470 56.280 54.840 -0.051 0.000 0.755 389 L CB -0.869 40.872 42.059 -0.531 0.000 0.889 389 L HN 0.343 nan 8.230 nan 0.000 0.432 390 A N -0.312 122.742 122.820 0.391 0.000 1.903 390 A HA -0.311 4.008 4.320 -0.000 0.000 0.219 390 A C 2.209 180.006 177.584 0.354 0.000 1.191 390 A CA 2.167 54.453 52.037 0.416 0.000 0.638 390 A CB -1.010 18.230 19.000 0.399 0.000 0.823 390 A HN 0.464 nan 8.150 nan 0.000 0.451 391 F N -0.083 119.991 119.950 0.207 0.000 2.325 391 F HA 0.035 4.561 4.527 -0.001 0.000 0.299 391 F C 1.821 177.773 175.800 0.254 0.000 1.090 391 F CA 1.092 59.193 58.000 0.170 0.000 1.392 391 F CB -0.028 39.011 39.000 0.065 0.000 1.053 391 F HN 0.128 nan 8.300 nan 0.000 0.521 392 L N -0.088 121.382 121.223 0.412 0.000 2.072 392 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 392 L C 2.510 179.545 176.870 0.275 0.000 1.079 392 L CA 1.506 56.555 54.840 0.348 0.000 0.752 392 L CB -0.777 41.529 42.059 0.412 0.000 0.906 392 L HN 0.203 nan 8.230 nan 0.000 0.436 393 Q N 0.315 120.316 119.800 0.335 0.000 2.291 393 Q HA -0.218 4.122 4.340 -0.000 0.000 0.205 393 Q C 2.138 178.146 176.000 0.013 0.000 0.970 393 Q CA 1.286 57.217 55.803 0.212 0.000 0.876 393 Q CB 0.192 29.107 28.738 0.296 0.000 0.935 393 Q HN 0.324 nan 8.270 nan 0.000 0.455 394 K N -0.757 119.618 120.400 -0.043 0.000 2.076 394 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 394 K C 1.074 177.406 176.600 -0.447 0.000 1.051 394 K CA 0.886 57.010 56.287 -0.271 0.000 0.949 394 K CB 0.215 32.510 32.500 -0.343 0.000 0.726 394 K HN 0.424 nan 8.250 nan 0.000 0.443 395 H N -0.527 118.375 119.070 -0.279 0.000 2.542 395 H HA 0.147 4.703 4.556 -0.000 0.000 0.283 395 H C 1.351 176.616 175.328 -0.106 0.000 1.059 395 H CA 0.063 55.960 56.048 -0.251 0.000 1.162 395 H CB 0.838 30.333 29.762 -0.445 0.000 1.539 395 H HN 0.125 nan 8.280 nan 0.000 0.543 396 L N -0.909 120.325 121.223 0.018 0.000 2.500 396 L HA 0.221 4.561 4.340 -0.000 0.000 0.219 396 L C 1.054 177.907 176.870 -0.028 0.000 1.057 396 L CA 0.713 55.579 54.840 0.044 0.000 0.854 396 L CB 0.670 42.801 42.059 0.121 0.000 1.078 396 L HN 0.372 nan 8.230 nan 0.000 0.480 397 G N 1.563 110.305 108.800 -0.096 0.000 2.270 397 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.224 397 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.224 397 G C -0.120 174.548 174.900 -0.386 0.000 1.079 397 G CA -0.328 44.656 45.100 -0.193 0.000 0.807 397 G HN 0.129 nan 8.290 nan 0.000 0.492 398 L N 0.391 121.434 121.223 -0.300 0.000 2.436 398 L HA 0.451 4.791 4.340 -0.000 0.000 0.265 398 L C 0.703 177.210 176.870 -0.604 0.000 1.168 398 L CA -0.817 53.808 54.840 -0.358 0.000 0.815 398 L CB 0.621 42.632 42.059 -0.080 0.000 1.109 398 L HN 0.220 nan 8.230 nan 0.000 0.462 399 H N 2.364 121.375 119.070 -0.099 0.000 2.369 399 H HA 0.409 4.965 4.556 -0.000 0.000 0.228 399 H C -0.600 174.615 175.328 -0.188 0.000 1.548 399 H CA -0.324 55.652 56.048 -0.119 0.000 1.275 399 H CB 0.215 29.931 29.762 -0.078 0.000 1.549 399 H HN 0.426 nan 8.280 nan 0.000 0.542 400 K N 0.723 120.945 120.400 -0.298 0.000 2.372 400 K HA 0.112 4.432 4.320 -0.000 0.000 0.251 400 K C 0.457 176.773 176.600 -0.474 0.000 1.055 400 K CA -0.650 55.326 56.287 -0.518 0.000 0.879 400 K CB 1.386 33.142 32.500 -1.240 0.000 1.384 400 K HN 0.252 nan 8.250 nan 0.000 0.465 401 D N -0.584 119.565 120.400 -0.418 0.000 2.363 401 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 401 D C 0.958 177.140 176.300 -0.197 0.000 1.020 401 D CA 0.500 54.359 54.000 -0.235 0.000 0.892 401 D CB -0.239 40.479 40.800 -0.137 0.000 0.900 401 D HN 0.228 nan 8.370 nan 0.000 0.531 402 F N 1.994 121.887 119.950 -0.096 0.000 2.269 402 F HA -0.068 4.458 4.527 -0.000 0.000 0.301 402 F C 1.930 177.715 175.800 -0.024 0.000 1.082 402 F CA 0.437 58.424 58.000 -0.022 0.000 1.360 402 F CB -1.093 38.055 39.000 0.247 0.000 1.041 402 F HN 0.108 nan 8.300 nan 0.000 0.512 403 D N 1.425 121.882 120.400 0.094 0.000 2.384 403 D HA -0.248 4.392 4.640 -0.000 0.000 0.222 403 D C 1.513 177.789 176.300 -0.039 0.000 0.976 403 D CA 0.923 54.951 54.000 0.047 0.000 0.915 403 D CB -0.916 39.888 40.800 0.006 0.000 0.896 403 D HN 0.590 nan 8.370 nan 0.000 0.523 404 Q N -0.987 118.680 119.800 -0.222 0.000 2.515 404 Q HA -0.128 4.212 4.340 -0.000 0.000 0.215 404 Q C 0.458 176.269 176.000 -0.315 0.000 0.983 404 Q CA 0.801 56.378 55.803 -0.376 0.000 0.905 404 Q CB -0.399 27.947 28.738 -0.653 0.000 0.961 404 Q HN 0.369 nan 8.270 nan 0.000 0.503 405 W N 0.127 121.497 121.300 0.117 0.000 2.467 405 W HA 0.275 4.934 4.660 -0.000 0.000 0.369 405 W C -0.149 176.437 176.519 0.113 0.000 0.938 405 W CA -0.949 56.463 57.345 0.111 0.000 1.845 405 W CB 0.519 30.046 29.460 0.111 0.000 1.167 405 W HN 0.197 nan 8.180 nan 0.000 0.558 406 D N 0.376 120.918 120.400 0.236 0.000 2.178 406 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 406 D C 2.288 178.682 176.300 0.157 0.000 0.980 406 D CA 1.619 55.723 54.000 0.172 0.000 0.842 406 D CB -0.234 40.626 40.800 0.100 0.000 0.948 406 D HN 0.119 nan 8.370 nan 0.000 0.472 407 C N -0.167 119.227 119.300 0.157 0.000 2.411 407 C HA -0.028 4.431 4.460 -0.000 0.000 0.279 407 C C 2.638 177.726 174.990 0.162 0.000 1.288 407 C CA -0.065 59.037 59.018 0.140 0.000 1.764 407 C CB -1.558 26.260 27.740 0.130 0.000 1.974 407 C HN 0.244 nan 8.230 nan 0.000 0.498 408 L N 0.861 122.209 121.223 0.208 0.000 2.083 408 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 408 L C 2.778 179.796 176.870 0.247 0.000 1.083 408 L CA 1.542 56.512 54.840 0.218 0.000 0.752 408 L CB -0.599 41.598 42.059 0.230 0.000 0.899 408 L HN 0.277 nan 8.230 nan 0.000 0.433 409 I N -0.278 120.417 120.570 0.208 0.000 2.454 409 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 409 I C 2.101 178.287 176.117 0.116 0.000 1.156 409 I CA 1.027 62.381 61.300 0.089 0.000 1.433 409 I CB -0.211 37.735 38.000 -0.089 0.000 1.082 409 I HN 0.279 nan 8.210 nan 0.000 0.432 410 E N 0.561 120.837 120.200 0.127 0.000 2.472 410 E HA 0.144 4.494 4.350 -0.000 0.000 0.196 410 E C 1.327 178.003 176.600 0.126 0.000 1.033 410 E CA 0.715 57.185 56.400 0.117 0.000 0.886 410 E CB 0.494 30.250 29.700 0.093 0.000 0.944 410 E HN 0.465 nan 8.360 nan 0.000 0.492 411 G N 2.818 111.705 108.800 0.146 0.000 2.215 411 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.198 411 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.198 411 G C -0.428 174.534 174.900 0.104 0.000 1.047 411 G CA 0.099 45.276 45.100 0.129 0.000 0.747 411 G HN 0.217 nan 8.290 nan 0.000 0.495 412 D N 0.627 121.093 120.400 0.110 0.000 2.540 412 D HA 0.497 5.136 4.640 -0.000 0.000 0.251 412 D C -0.264 176.094 176.300 0.096 0.000 1.159 412 D CA -0.169 53.888 54.000 0.094 0.000 0.974 412 D CB 0.197 41.051 40.800 0.091 0.000 0.996 412 D HN 0.231 nan 8.370 nan 0.000 0.512 413 D N 1.233 121.683 120.400 0.083 0.000 2.663 413 D HA -0.040 4.600 4.640 -0.000 0.000 0.233 413 D C 0.889 177.225 176.300 0.060 0.000 1.240 413 D CA -0.301 53.744 54.000 0.075 0.000 0.774 413 D CB 1.303 42.151 40.800 0.080 0.000 1.443 413 D HN 0.342 nan 8.370 nan 0.000 0.441 414 E N 1.149 121.380 120.200 0.052 0.000 2.273 414 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 414 E C 0.302 176.927 176.600 0.040 0.000 1.002 414 E CA 1.279 57.705 56.400 0.043 0.000 0.828 414 E CB -0.307 29.416 29.700 0.039 0.000 0.747 414 E HN 0.317 nan 8.360 nan 0.000 0.491 415 N N 0.333 119.058 118.700 0.042 0.000 2.235 415 N HA 0.223 4.963 4.740 -0.000 0.000 0.209 415 N C -0.745 174.789 175.510 0.040 0.000 1.122 415 N CA -0.287 52.784 53.050 0.036 0.000 0.845 415 N CB 0.444 38.948 38.487 0.028 0.000 1.004 415 N HN 0.101 nan 8.380 nan 0.000 0.499 416 L N 0.222 121.476 121.223 0.051 0.000 2.371 416 L HA 0.631 4.971 4.340 -0.000 0.000 0.262 416 L C -0.796 176.108 176.870 0.057 0.000 1.006 416 L CA -1.089 53.788 54.840 0.062 0.000 0.818 416 L CB 2.100 44.212 42.059 0.088 0.000 1.354 416 L HN -0.136 nan 8.230 nan 0.000 0.415 417 I N 1.789 122.392 120.570 0.056 0.000 2.355 417 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 417 I C -2.286 173.872 176.117 0.070 0.000 0.999 417 I CA -2.107 59.221 61.300 0.047 0.000 1.163 417 I CB 1.711 39.725 38.000 0.023 0.000 1.316 417 I HN 0.211 nan 8.210 nan 0.000 0.454 418 P HA -0.019 nan 4.420 nan 0.000 0.264 418 P C 0.820 178.160 177.300 0.066 0.000 1.179 418 P CA 0.931 64.082 63.100 0.086 0.000 0.763 418 P CB 0.472 32.213 31.700 0.068 0.000 0.806 419 G N 1.981 110.834 108.800 0.088 0.000 2.634 419 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.309 419 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.309 419 G C -0.069 174.837 174.900 0.011 0.000 1.265 419 G CA 0.646 45.770 45.100 0.040 0.000 0.998 419 G HN 0.793 nan 8.290 nan 0.000 0.551 420 T N -0.319 114.214 114.554 -0.035 0.000 2.906 420 T HA 0.539 4.889 4.350 -0.000 0.000 0.295 420 T C 1.222 175.894 174.700 -0.047 0.000 1.075 420 T CA 0.529 62.602 62.100 -0.043 0.000 1.005 420 T CB 1.312 70.132 68.868 -0.080 0.000 1.136 420 T HN 1.030 nan 8.240 nan 0.000 0.498 421 N N 2.093 120.765 118.700 -0.047 0.000 2.467 421 N HA 0.125 4.865 4.740 -0.000 0.000 0.184 421 N C 0.463 175.941 175.510 -0.054 0.000 1.106 421 N CA 0.213 53.235 53.050 -0.047 0.000 0.892 421 N CB -0.503 37.956 38.487 -0.047 0.000 0.969 421 N HN 0.564 nan 8.380 nan 0.000 0.454 422 I N 0.794 121.324 120.570 -0.066 0.000 2.519 422 I HA 0.068 4.237 4.170 -0.000 0.000 0.287 422 I C 0.671 176.740 176.117 -0.080 0.000 1.047 422 I CA -0.424 60.835 61.300 -0.069 0.000 1.381 422 I CB 0.865 38.816 38.000 -0.081 0.000 1.417 422 I HN -0.075 nan 8.210 nan 0.000 0.540 423 N N 1.636 120.294 118.700 -0.071 0.000 2.511 423 N HA 0.062 4.802 4.740 -0.000 0.000 0.190 423 N C 0.394 175.853 175.510 -0.085 0.000 1.037 423 N CA 0.451 53.456 53.050 -0.074 0.000 0.895 423 N CB 0.051 38.505 38.487 -0.055 0.000 1.149 423 N HN 0.737 nan 8.380 nan 0.000 0.437 424 T N 0.000 114.509 114.554 -0.076 0.000 3.816 424 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 424 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 424 T CB 0.000 68.800 68.868 -0.113 0.000 0.612 424 T HN 0.000 nan 8.240 nan 0.000 0.658