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_B 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 0.000 174.616 174.700 -0.140 0.000 1.109 54 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 54 T CB 0.000 68.764 68.868 -0.173 0.000 0.612 55 K N 2.755 123.061 120.400 -0.157 0.000 2.373 55 K HA 0.366 4.704 4.320 0.031 0.000 0.202 55 K C 0.598 177.021 176.600 -0.297 0.000 1.025 55 K CA -0.138 56.064 56.287 -0.141 0.000 1.115 55 K CB 0.046 32.531 32.500 -0.025 0.000 0.858 55 K HN 0.635 nan 8.250 nan 0.000 0.525 56 I N 4.904 125.214 120.570 -0.434 0.000 2.662 56 I HA -0.034 4.155 4.170 0.031 0.000 0.285 56 I C -1.852 173.884 176.117 -0.634 0.000 1.161 56 I CA -1.272 59.604 61.300 -0.706 0.000 1.415 56 I CB 0.301 37.910 38.000 -0.651 0.000 1.385 56 I HN -0.127 nan 8.210 nan 0.000 0.552 57 P HA 0.122 nan 4.420 nan 0.000 0.271 57 P C -0.780 176.304 177.300 -0.359 0.000 1.218 57 P CA -0.312 62.484 63.100 -0.506 0.000 0.780 57 P CB 0.539 31.924 31.700 -0.526 0.000 0.901 58 R N 0.987 121.343 120.500 -0.241 0.000 2.679 58 R HA 0.388 4.747 4.340 0.031 0.000 0.269 58 R C 1.105 177.309 176.300 -0.159 0.000 1.076 58 R CA -0.373 55.620 56.100 -0.179 0.000 1.160 58 R CB -0.095 30.131 30.300 -0.124 0.000 1.054 58 R HN 0.535 nan 8.270 nan 0.000 0.507 59 G N 0.422 109.144 108.800 -0.131 0.000 2.491 59 G HA2 -0.054 3.925 3.960 0.031 0.000 0.242 59 G HA3 -0.054 3.925 3.960 0.031 0.000 0.242 59 G C 0.057 174.917 174.900 -0.068 0.000 1.266 59 G CA -0.542 44.502 45.100 -0.094 0.000 0.844 59 G HN 0.727 nan 8.290 nan 0.000 0.571 60 N N 0.439 119.129 118.700 -0.015 0.000 2.353 60 N HA 0.112 4.870 4.740 0.031 0.000 0.185 60 N C 1.395 176.859 175.510 -0.077 0.000 1.098 60 N CA 0.108 53.167 53.050 0.014 0.000 0.872 60 N CB 0.509 39.057 38.487 0.103 0.000 0.970 60 N HN 0.571 nan 8.380 nan 0.000 0.467 61 G N 1.383 109.925 108.800 -0.430 0.000 2.616 61 G HA2 0.139 4.117 3.960 0.031 0.000 0.268 61 G HA3 0.139 4.117 3.960 0.031 0.000 0.268 61 G C -1.457 173.323 174.900 -0.200 0.000 1.213 61 G CA -0.865 43.813 45.100 -0.704 0.000 0.926 61 G HN -0.031 nan 8.290 nan 0.000 0.523 62 P HA 0.040 nan 4.420 nan 0.000 0.241 62 P C -0.531 176.660 177.300 -0.181 0.000 1.191 62 P CA 0.455 63.471 63.100 -0.139 0.000 0.771 62 P CB 0.142 31.725 31.700 -0.194 0.000 0.929 63 Y N 0.971 121.254 120.300 -0.028 0.000 2.334 63 Y HA 0.249 4.819 4.550 0.032 0.000 0.328 63 Y C 1.610 177.491 175.900 -0.031 0.000 1.130 63 Y CA -0.623 57.474 58.100 -0.004 0.000 1.163 63 Y CB 0.850 39.316 38.460 0.009 0.000 1.207 63 Y HN -0.130 nan 8.280 nan 0.000 0.471 64 S N 1.100 116.876 115.700 0.128 0.000 2.603 64 S HA 0.624 5.113 4.470 0.031 0.000 0.268 64 S C -0.710 173.911 174.600 0.036 0.000 1.317 64 S CA -0.781 57.455 58.200 0.060 0.000 1.012 64 S CB 1.112 64.341 63.200 0.048 0.000 0.926 64 S HN 0.383 nan 8.310 nan 0.000 0.539 65 V N 1.705 121.602 119.914 -0.029 0.000 2.487 65 V HA 0.715 4.854 4.120 0.031 0.000 0.298 65 V C 0.791 176.760 176.094 -0.209 0.000 1.028 65 V CA -0.358 61.869 62.300 -0.121 0.000 0.860 65 V CB 1.364 33.127 31.823 -0.100 0.000 0.991 65 V HN 1.170 nan 8.190 nan 0.000 0.427 66 G N 1.809 110.285 108.800 -0.541 0.000 2.434 66 G HA2 0.597 4.576 3.960 0.031 0.000 0.330 66 G HA3 0.597 4.576 3.960 0.031 0.000 0.330 66 G C -1.049 173.266 174.900 -0.975 0.000 1.155 66 G CA -0.490 44.139 45.100 -0.785 0.000 0.917 66 G HN 0.887 nan 8.290 nan 0.000 0.493 67 C N 0.098 119.167 119.300 -0.385 0.000 2.783 67 C HA 0.906 5.384 4.460 0.031 0.000 0.312 67 C C -0.112 174.783 174.990 -0.158 0.000 1.182 67 C CA -0.093 58.832 59.018 -0.155 0.000 1.432 67 C CB 1.035 28.843 27.740 0.113 0.000 1.933 67 C HN 1.029 nan 8.230 nan 0.000 0.473 68 T N 2.445 116.831 114.554 -0.280 0.000 2.762 68 T HA 0.547 4.916 4.350 0.031 0.000 0.301 68 T C -2.155 172.377 174.700 -0.280 0.000 1.299 68 T CA -0.201 61.531 62.100 -0.613 0.000 1.005 68 T CB 1.785 70.200 68.868 -0.754 0.000 1.377 68 T HN 0.776 nan 8.240 nan 0.000 0.504 69 D N 1.175 121.478 120.400 -0.162 0.000 2.457 69 D HA 0.660 5.319 4.640 0.031 0.000 0.240 69 D C -1.249 175.110 176.300 0.100 0.000 1.041 69 D CA -0.254 53.791 54.000 0.075 0.000 0.861 69 D CB 2.212 43.211 40.800 0.332 0.000 1.394 69 D HN 0.386 nan 8.370 nan 0.000 0.473 70 L N 1.774 123.103 121.223 0.177 0.000 2.476 70 L HA 0.569 4.928 4.340 0.031 0.000 0.269 70 L C -1.739 175.311 176.870 0.300 0.000 0.965 70 L CA -0.361 54.587 54.840 0.180 0.000 0.845 70 L CB 1.733 43.844 42.059 0.087 0.000 1.259 70 L HN 0.396 nan 8.230 nan 0.000 0.403 71 M N 5.762 125.510 119.600 0.247 0.000 2.259 71 M HA 0.602 5.101 4.480 0.031 0.000 0.304 71 M C -2.195 174.259 176.300 0.256 0.000 1.019 71 M CA -0.538 54.865 55.300 0.172 0.000 0.922 71 M CB 1.497 34.022 32.600 -0.126 0.000 1.600 71 M HN 0.727 nan 8.290 nan 0.000 0.433 72 F N 4.409 124.381 119.950 0.036 0.000 2.651 72 F HA 0.277 4.828 4.527 0.041 0.000 0.327 72 F C -0.876 174.919 175.800 -0.009 0.000 1.133 72 F CA -0.720 57.294 58.000 0.022 0.000 1.076 72 F CB 1.062 40.081 39.000 0.032 0.000 1.315 72 F HN 0.731 nan 8.300 nan 0.000 0.499 73 D N 3.392 123.389 120.400 -0.671 0.000 2.393 73 D HA 0.015 4.674 4.640 0.031 0.000 0.246 73 D C 1.553 177.609 176.300 -0.407 0.000 1.275 73 D CA 0.357 53.772 54.000 -0.975 0.000 0.979 73 D CB 0.116 40.339 40.800 -0.961 0.000 1.101 73 D HN 0.703 nan 8.370 nan 0.000 0.505 74 H N -2.061 116.910 119.070 -0.166 0.000 2.518 74 H HA -0.068 4.485 4.556 -0.005 0.000 0.289 74 H C 0.685 176.071 175.328 0.097 0.000 1.051 74 H CA 1.087 57.179 56.048 0.073 0.000 1.280 74 H CB -0.973 28.855 29.762 0.109 0.000 1.380 74 H HN 0.508 nan 8.280 nan 0.000 0.566 75 T N 0.612 114.940 114.554 -0.377 0.000 2.788 75 T HA -0.008 4.361 4.350 0.031 0.000 0.280 75 T C 1.431 176.012 174.700 -0.198 0.000 0.984 75 T CA -0.258 61.746 62.100 -0.161 0.000 0.972 75 T CB 0.994 69.698 68.868 -0.274 0.000 1.039 75 T HN 0.455 nan 8.240 nan 0.000 0.530 76 N N 0.028 118.488 118.700 -0.399 0.000 2.571 76 N HA -0.030 4.728 4.740 0.031 0.000 0.189 76 N C 0.923 176.220 175.510 -0.354 0.000 1.154 76 N CA 0.447 53.091 53.050 -0.678 0.000 0.907 76 N CB -0.174 37.515 38.487 -1.330 0.000 0.977 76 N HN 0.691 nan 8.380 nan 0.000 0.449 77 K N -0.513 119.733 120.400 -0.257 0.000 2.373 77 K HA 0.227 4.565 4.320 0.031 0.000 0.200 77 K C 1.090 177.601 176.600 -0.148 0.000 1.054 77 K CA -0.045 56.136 56.287 -0.176 0.000 1.065 77 K CB 0.878 33.285 32.500 -0.154 0.000 0.886 77 K HN 0.172 nan 8.250 nan 0.000 0.546 78 G N 0.402 109.093 108.800 -0.182 0.000 2.631 78 G HA2 0.063 4.042 3.960 0.031 0.000 0.271 78 G HA3 0.063 4.042 3.960 0.031 0.000 0.271 78 G C -0.378 174.484 174.900 -0.064 0.000 1.302 78 G CA -0.196 44.811 45.100 -0.155 0.000 1.002 78 G HN -0.010 nan 8.290 nan 0.000 0.519 79 T N 0.167 114.720 114.554 -0.001 0.000 2.859 79 T HA 0.490 4.859 4.350 0.031 0.000 0.281 79 T C -1.449 173.346 174.700 0.157 0.000 1.005 79 T CA -0.048 62.094 62.100 0.070 0.000 1.025 79 T CB 1.246 70.170 68.868 0.093 0.000 0.977 79 T HN 0.277 nan 8.240 nan 0.000 0.458 80 F N 5.209 125.128 119.950 -0.052 0.000 2.536 80 F HA 0.701 5.250 4.527 0.036 0.000 0.322 80 F C -1.685 174.082 175.800 -0.055 0.000 1.144 80 F CA -2.130 55.830 58.000 -0.067 0.000 0.924 80 F CB 0.778 39.692 39.000 -0.144 0.000 1.181 80 F HN 0.427 nan 8.300 nan 0.000 0.438 81 L N 3.236 124.493 121.223 0.057 0.000 2.424 81 L HA 0.713 5.072 4.340 0.031 0.000 0.258 81 L C -1.092 175.672 176.870 -0.177 0.000 0.995 81 L CA -1.157 53.611 54.840 -0.120 0.000 0.821 81 L CB 1.901 43.949 42.059 -0.020 0.000 1.383 81 L HN 0.615 nan 8.230 nan 0.000 0.410 82 R N 1.646 122.007 120.500 -0.231 0.000 2.312 82 R HA 0.734 5.092 4.340 0.031 0.000 0.311 82 R C -1.440 174.659 176.300 -0.334 0.000 1.004 82 R CA -0.522 55.415 56.100 -0.271 0.000 0.902 82 R CB 1.052 31.153 30.300 -0.332 0.000 1.073 82 R HN 0.851 nan 8.270 nan 0.000 0.457 83 L N 5.302 126.332 121.223 -0.322 0.000 2.295 83 L HA 0.420 4.779 4.340 0.031 0.000 0.285 83 L C -1.130 175.563 176.870 -0.296 0.000 1.035 83 L CA -0.810 53.900 54.840 -0.217 0.000 0.806 83 L CB 1.088 43.071 42.059 -0.126 0.000 1.214 83 L HN 0.730 nan 8.230 nan 0.000 0.426 84 Y N 3.442 123.766 120.300 0.039 0.000 2.393 84 Y HA 0.556 5.126 4.550 0.033 0.000 0.341 84 Y C -0.383 175.500 175.900 -0.028 0.000 0.988 84 Y CA -0.765 57.280 58.100 -0.092 0.000 1.078 84 Y CB 1.537 39.933 38.460 -0.107 0.000 1.203 84 Y HN 0.410 nan 8.280 nan 0.000 0.453 85 Y N -0.135 120.180 120.300 0.024 0.000 2.624 85 Y HA 0.683 5.252 4.550 0.032 0.000 0.334 85 Y C -3.526 172.298 175.900 -0.126 0.000 1.155 85 Y CA -3.724 54.319 58.100 -0.094 0.000 1.046 85 Y CB 1.023 39.415 38.460 -0.113 0.000 1.316 85 Y HN 0.242 nan 8.280 nan 0.000 0.457 86 P HA 0.228 nan 4.420 nan 0.000 0.276 86 P C -0.648 176.713 177.300 0.100 0.000 1.253 86 P CA 0.041 63.053 63.100 -0.147 0.000 0.766 86 P CB 1.025 32.398 31.700 -0.544 0.000 0.845 87 S N 2.025 117.799 115.700 0.122 0.000 2.651 87 S HA 0.300 4.789 4.470 0.031 0.000 0.291 87 S C 1.055 175.763 174.600 0.179 0.000 1.141 87 S CA -0.393 57.935 58.200 0.213 0.000 1.027 87 S CB 1.873 65.174 63.200 0.169 0.000 1.043 87 S HN 0.260 nan 8.310 nan 0.000 0.530 88 Q N 1.010 120.916 119.800 0.177 0.000 2.049 88 Q HA 0.043 4.401 4.340 0.031 0.000 0.198 88 Q C -0.358 175.704 176.000 0.104 0.000 0.971 88 Q CA 1.649 57.534 55.803 0.137 0.000 0.833 88 Q CB -0.140 28.668 28.738 0.117 0.000 0.896 88 Q HN 0.833 nan 8.270 nan 0.000 0.434 89 D N -0.041 120.419 120.400 0.100 0.000 2.217 89 D HA 0.158 4.816 4.640 0.031 0.000 0.248 89 D C -0.759 175.584 176.300 0.072 0.000 1.008 89 D CA -0.309 53.737 54.000 0.077 0.000 0.914 89 D CB 0.850 41.694 40.800 0.072 0.000 1.182 89 D HN 0.249 nan 8.370 nan 0.000 0.451 90 N N 0.671 119.404 118.700 0.054 0.000 2.918 90 N HA 0.098 4.856 4.740 0.031 0.000 0.270 90 N C -0.705 174.829 175.510 0.040 0.000 1.536 90 N CA -0.254 52.822 53.050 0.043 0.000 0.877 90 N CB 0.442 38.946 38.487 0.030 0.000 1.190 90 N HN 0.185 nan 8.380 nan 0.000 0.492 91 D N 0.747 121.178 120.400 0.051 0.000 2.262 91 D HA 0.159 4.818 4.640 0.031 0.000 0.212 91 D C -0.165 176.164 176.300 0.048 0.000 0.964 91 D CA 0.722 54.753 54.000 0.052 0.000 0.875 91 D CB 0.518 41.356 40.800 0.064 0.000 0.996 91 D HN 0.254 nan 8.370 nan 0.000 0.497 92 R N -0.109 120.423 120.500 0.054 0.000 2.764 92 R HA 0.245 4.604 4.340 0.031 0.000 0.250 92 R C -1.494 174.839 176.300 0.055 0.000 1.122 92 R CA -0.378 55.753 56.100 0.051 0.000 1.022 92 R CB 1.118 31.459 30.300 0.067 0.000 1.266 92 R HN -0.070 nan 8.270 nan 0.000 0.454 93 L N 3.960 125.202 121.223 0.032 0.000 2.466 93 L HA 0.197 4.556 4.340 0.031 0.000 0.248 93 L C 0.231 177.117 176.870 0.027 0.000 1.240 93 L CA 0.013 54.866 54.840 0.022 0.000 1.180 93 L CB -0.120 41.931 42.059 -0.012 0.000 1.413 93 L HN 0.665 nan 8.230 nan 0.000 0.406 94 D N -1.882 118.555 120.400 0.062 0.000 2.431 94 D HA -0.004 4.655 4.640 0.031 0.000 0.213 94 D C 0.562 176.857 176.300 -0.008 0.000 1.130 94 D CA -0.272 53.752 54.000 0.040 0.000 0.834 94 D CB 0.057 40.897 40.800 0.066 0.000 0.985 94 D HN 0.048 nan 8.370 nan 0.000 0.504 95 T N 1.635 116.202 114.554 0.021 0.000 2.902 95 T HA 0.097 4.465 4.350 0.031 0.000 0.301 95 T C 0.134 174.749 174.700 -0.141 0.000 1.012 95 T CA -0.392 61.651 62.100 -0.097 0.000 1.151 95 T CB 0.681 69.617 68.868 0.114 0.000 0.946 95 T HN 0.060 nan 8.240 nan 0.000 0.542 96 L N 4.697 125.740 121.223 -0.299 0.000 2.361 96 L HA 0.214 4.573 4.340 0.031 0.000 0.278 96 L C 0.756 177.631 176.870 0.009 0.000 1.113 96 L CA -0.299 54.472 54.840 -0.115 0.000 0.849 96 L CB 0.432 42.395 42.059 -0.159 0.000 1.155 96 L HN 0.792 nan 8.230 nan 0.000 0.452 97 W N 5.966 127.212 121.300 -0.090 0.000 2.315 97 W HA -0.132 4.547 4.660 0.032 0.000 0.323 97 W C 0.500 176.978 176.519 -0.068 0.000 1.233 97 W CA 1.094 58.386 57.345 -0.088 0.000 1.267 97 W CB -0.051 29.348 29.460 -0.102 0.000 1.160 97 W HN 0.334 nan 8.180 nan 0.000 0.474 98 I N 2.110 122.598 120.570 -0.136 0.000 2.437 98 I HA 0.127 4.316 4.170 0.031 0.000 0.279 98 I C -1.445 174.648 176.117 -0.040 0.000 1.028 98 I CA -1.625 59.484 61.300 -0.318 0.000 1.142 98 I CB 2.055 39.677 38.000 -0.629 0.000 1.266 98 I HN -0.181 nan 8.210 nan 0.000 0.461 99 P HA 0.105 nan 4.420 nan 0.000 0.255 99 P C -0.431 176.967 177.300 0.164 0.000 1.248 99 P CA 0.450 63.603 63.100 0.088 0.000 0.807 99 P CB 0.444 32.195 31.700 0.084 0.000 1.150 100 N N 0.201 119.029 118.700 0.214 0.000 2.277 100 N HA 0.085 4.844 4.740 0.031 0.000 0.286 100 N C 0.838 176.266 175.510 -0.137 0.000 1.140 100 N CA -0.502 52.580 53.050 0.053 0.000 0.799 100 N CB 2.321 40.858 38.487 0.084 0.000 1.596 100 N HN -0.063 nan 8.380 nan 0.000 0.473 101 K N 0.399 120.620 120.400 -0.298 0.000 2.211 101 K HA -0.058 4.281 4.320 0.031 0.000 0.203 101 K C 0.511 176.510 176.600 -1.002 0.000 1.050 101 K CA 1.477 57.517 56.287 -0.410 0.000 0.945 101 K CB 0.071 32.292 32.500 -0.466 0.000 0.732 101 K HN 0.343 nan 8.250 nan 0.000 0.451 102 E N 0.352 119.702 120.200 -1.417 0.000 2.333 102 E HA -0.128 4.241 4.350 0.031 0.000 0.198 102 E C 1.249 177.270 176.600 -0.965 0.000 1.007 102 E CA 0.968 56.365 56.400 -1.672 0.000 0.845 102 E CB -0.226 27.934 29.700 -2.566 0.000 0.766 102 E HN 0.420 nan 8.360 nan 0.000 0.507 103 Y N -0.985 118.892 120.300 -0.704 0.000 2.263 103 Y HA -0.104 4.464 4.550 0.030 0.000 0.292 103 Y C 1.619 177.291 175.900 -0.379 0.000 1.130 103 Y CA 0.686 58.395 58.100 -0.651 0.000 1.179 103 Y CB -0.440 37.381 38.460 -1.065 0.000 0.998 103 Y HN 0.067 nan 8.280 nan 0.000 0.532 104 F N -1.857 118.091 119.950 -0.004 0.000 2.171 104 F HA -0.255 4.291 4.527 0.032 0.000 0.300 104 F C 1.739 177.661 175.800 0.203 0.000 1.090 104 F CA 0.958 59.025 58.000 0.112 0.000 1.293 104 F CB -0.933 38.109 39.000 0.071 0.000 1.013 104 F HN 0.106 nan 8.300 nan 0.000 0.486 105 W N 0.325 121.678 121.300 0.089 0.000 2.418 105 W HA 0.125 4.804 4.660 0.031 0.000 0.292 105 W C 2.543 179.064 176.519 0.003 0.000 1.213 105 W CA 0.774 58.103 57.345 -0.027 0.000 1.283 105 W CB -1.807 27.555 29.460 -0.164 0.000 1.119 105 W HN 0.041 nan 8.180 nan 0.000 0.542 106 G N 0.953 109.938 108.800 0.309 0.000 2.433 106 G HA2 -0.238 3.740 3.960 0.031 0.000 0.216 106 G HA3 -0.238 3.740 3.960 0.031 0.000 0.216 106 G C 1.648 176.751 174.900 0.338 0.000 1.186 106 G CA 1.128 46.446 45.100 0.364 0.000 0.779 106 G HN 0.177 nan 8.290 nan 0.000 0.543 107 L N 1.424 122.844 121.223 0.328 0.000 2.079 107 L HA -0.140 4.219 4.340 0.031 0.000 0.210 107 L C 3.325 180.379 176.870 0.308 0.000 1.081 107 L CA 1.608 56.660 54.840 0.354 0.000 0.752 107 L CB -0.376 41.867 42.059 0.306 0.000 0.896 107 L HN 0.339 nan 8.230 nan 0.000 0.433 108 S N -0.311 115.537 115.700 0.246 0.000 2.355 108 S HA -0.155 4.333 4.470 0.031 0.000 0.222 108 S C 1.827 176.510 174.600 0.137 0.000 1.031 108 S CA 0.785 59.082 58.200 0.161 0.000 0.993 108 S CB -0.369 62.903 63.200 0.121 0.000 0.859 108 S HN 0.362 nan 8.310 nan 0.000 0.453 109 K N 0.863 121.351 120.400 0.147 0.000 2.089 109 K HA -0.161 4.178 4.320 0.031 0.000 0.210 109 K C 1.897 178.615 176.600 0.197 0.000 1.048 109 K CA 1.626 57.992 56.287 0.131 0.000 0.926 109 K CB -0.566 31.998 32.500 0.107 0.000 0.714 109 K HN 0.408 nan 8.250 nan 0.000 0.448 110 F N 2.136 122.155 119.950 0.114 0.000 2.069 110 F HA -0.152 4.395 4.527 0.032 0.000 0.298 110 F C 1.868 177.709 175.800 0.068 0.000 1.113 110 F CA 1.341 59.406 58.000 0.108 0.000 1.214 110 F CB -0.472 38.608 39.000 0.133 0.000 0.978 110 F HN -0.120 nan 8.300 nan 0.000 0.474 111 L N -0.027 121.144 121.223 -0.088 0.000 2.456 111 L HA 0.041 4.400 4.340 0.031 0.000 0.224 111 L C 1.862 178.638 176.870 -0.156 0.000 1.148 111 L CA 0.950 55.642 54.840 -0.246 0.000 0.825 111 L CB -1.083 40.922 42.059 -0.090 0.000 0.937 111 L HN 0.572 nan 8.230 nan 0.000 0.450 112 G N -0.167 108.593 108.800 -0.067 0.000 2.157 112 G HA2 -0.287 3.692 3.960 0.031 0.000 0.248 112 G HA3 -0.287 3.692 3.960 0.031 0.000 0.248 112 G C 0.440 175.342 174.900 0.003 0.000 0.979 112 G CA 0.405 45.486 45.100 -0.032 0.000 0.650 112 G HN 0.406 nan 8.290 nan 0.000 0.529 113 T N -2.702 111.865 114.554 0.023 0.000 2.814 113 T HA 0.606 4.974 4.350 0.031 0.000 0.284 113 T C 0.688 175.442 174.700 0.090 0.000 0.998 113 T CA 0.241 62.378 62.100 0.062 0.000 0.935 113 T CB 1.629 70.536 68.868 0.066 0.000 1.167 113 T HN 0.494 nan 8.240 nan 0.000 0.545 114 H N -1.232 117.861 119.070 0.038 0.000 2.503 114 H HA 0.134 4.709 4.556 0.031 0.000 0.375 114 H C 0.813 176.199 175.328 0.098 0.000 1.801 114 H CA 0.690 56.784 56.048 0.077 0.000 1.450 114 H CB 0.151 29.967 29.762 0.089 0.000 1.601 114 H HN 0.820 nan 8.280 nan 0.000 0.581 115 W N 1.384 122.452 121.300 -0.387 0.000 2.467 115 W HA -0.028 4.650 4.660 0.030 0.000 0.275 115 W C 1.128 177.659 176.519 0.020 0.000 1.239 115 W CA 0.608 57.823 57.345 -0.216 0.000 1.266 115 W CB -0.120 29.139 29.460 -0.334 0.000 1.112 115 W HN 0.458 nan 8.180 nan 0.000 0.576 116 L N 0.601 121.923 121.223 0.165 0.000 2.179 116 L HA -0.122 4.237 4.340 0.031 0.000 0.208 116 L C 2.342 179.098 176.870 -0.191 0.000 1.096 116 L CA 0.929 55.641 54.840 -0.213 0.000 0.779 116 L CB -0.447 41.663 42.059 0.086 0.000 0.922 116 L HN 0.099 nan 8.230 nan 0.000 0.443 117 M N 0.054 119.634 119.600 -0.033 0.000 2.080 117 M HA -0.120 4.379 4.480 0.031 0.000 0.260 117 M C 2.042 178.342 176.300 0.000 0.000 1.068 117 M CA 2.011 57.312 55.300 0.002 0.000 1.109 117 M CB -1.106 31.531 32.600 0.061 0.000 1.342 117 M HN 0.171 nan 8.290 nan 0.000 0.405 118 G N 0.425 109.219 108.800 -0.010 0.000 2.631 118 G HA2 -0.354 3.624 3.960 0.031 0.000 0.219 118 G HA3 -0.354 3.624 3.960 0.031 0.000 0.219 118 G C 1.492 176.403 174.900 0.018 0.000 1.214 118 G CA 1.537 46.697 45.100 0.099 0.000 0.785 118 G HN 0.617 nan 8.290 nan 0.000 0.596 119 N N 0.553 119.127 118.700 -0.210 0.000 2.120 119 N HA -0.128 4.631 4.740 0.031 0.000 0.188 119 N C 2.397 177.782 175.510 -0.208 0.000 1.024 119 N CA 1.564 54.470 53.050 -0.240 0.000 0.852 119 N CB -0.175 38.058 38.487 -0.422 0.000 1.003 119 N HN 0.573 nan 8.380 nan 0.000 0.424 120 I N 0.319 120.784 120.570 -0.175 0.000 2.315 120 I HA -0.177 4.011 4.170 0.031 0.000 0.248 120 I C 2.043 178.056 176.117 -0.172 0.000 1.117 120 I CA 1.090 62.300 61.300 -0.151 0.000 1.404 120 I CB -0.225 37.715 38.000 -0.101 0.000 1.071 120 I HN -0.010 nan 8.210 nan 0.000 0.419 121 L N 0.887 122.061 121.223 -0.081 0.000 2.012 121 L HA -0.208 4.151 4.340 0.031 0.000 0.210 121 L C 2.970 179.524 176.870 -0.526 0.000 1.073 121 L CA 2.066 56.911 54.840 0.008 0.000 0.748 121 L CB -0.729 41.566 42.059 0.394 0.000 0.891 121 L HN 0.303 nan 8.230 nan 0.000 0.431 122 R N -0.162 119.810 120.500 -0.881 0.000 2.092 122 R HA -0.136 4.222 4.340 0.031 0.000 0.231 122 R C 2.270 178.211 176.300 -0.598 0.000 1.119 122 R CA 1.046 56.387 56.100 -1.266 0.000 0.970 122 R CB -0.627 29.268 30.300 -0.676 0.000 0.864 122 R HN 0.288 nan 8.270 nan 0.000 0.440 123 L N 0.955 121.947 121.223 -0.385 0.000 2.046 123 L HA -0.156 4.203 4.340 0.031 0.000 0.208 123 L C 2.326 179.021 176.870 -0.292 0.000 1.077 123 L CA 1.260 55.944 54.840 -0.261 0.000 0.747 123 L CB -0.167 41.773 42.059 -0.197 0.000 0.896 123 L HN 0.223 nan 8.230 nan 0.000 0.432 124 L N -1.443 119.527 121.223 -0.422 0.000 1.976 124 L HA -0.233 4.126 4.340 0.031 0.000 0.209 124 L C 1.731 178.265 176.870 -0.561 0.000 1.071 124 L CA 1.603 56.031 54.840 -0.686 0.000 0.746 124 L CB -0.289 41.036 42.059 -1.222 0.000 0.890 124 L HN 0.220 nan 8.230 nan 0.000 0.432 125 F N -1.675 118.280 119.950 0.009 0.000 2.706 125 F HA 0.274 4.819 4.527 0.031 0.000 0.313 125 F C 2.060 178.012 175.800 0.254 0.000 1.096 125 F CA 0.051 58.199 58.000 0.247 0.000 1.219 125 F CB -0.791 38.557 39.000 0.579 0.000 1.051 125 F HN -0.108 nan 8.300 nan 0.000 0.568 126 G N 0.355 109.196 108.800 0.069 0.000 2.517 126 G HA2 -0.260 3.719 3.960 0.031 0.000 0.222 126 G HA3 -0.260 3.719 3.960 0.031 0.000 0.222 126 G C 1.383 176.386 174.900 0.171 0.000 1.109 126 G CA 1.583 46.735 45.100 0.086 0.000 0.746 126 G HN 0.428 nan 8.290 nan 0.000 0.576 127 S N -1.451 114.338 115.700 0.147 0.000 2.666 127 S HA 0.396 4.885 4.470 0.031 0.000 0.239 127 S C 0.659 175.343 174.600 0.139 0.000 1.031 127 S CA -0.443 57.826 58.200 0.114 0.000 1.015 127 S CB 0.073 63.306 63.200 0.055 0.000 0.981 127 S HN 0.273 nan 8.310 nan 0.000 0.547 128 M N 4.132 123.873 119.600 0.236 0.000 2.251 128 M HA 0.132 4.631 4.480 0.031 0.000 0.343 128 M C 0.457 176.863 176.300 0.175 0.000 1.245 128 M CA 0.506 55.937 55.300 0.219 0.000 1.061 128 M CB 0.616 33.435 32.600 0.366 0.000 1.723 128 M HN 0.482 nan 8.290 nan 0.000 0.449 129 T N 1.180 115.770 114.554 0.059 0.000 2.884 129 T HA 0.587 4.956 4.350 0.031 0.000 0.277 129 T C -0.163 174.503 174.700 -0.056 0.000 0.976 129 T CA -0.854 61.259 62.100 0.022 0.000 0.956 129 T CB 1.697 70.558 68.868 -0.011 0.000 1.113 129 T HN 0.721 nan 8.240 nan 0.000 0.554 130 T N 1.508 116.033 114.554 -0.049 0.000 2.916 130 T HA 0.516 4.885 4.350 0.031 0.000 0.298 130 T C -2.845 171.806 174.700 -0.081 0.000 1.031 130 T CA -2.075 59.949 62.100 -0.126 0.000 0.993 130 T CB 1.642 70.460 68.868 -0.083 0.000 1.045 130 T HN 0.531 nan 8.240 nan 0.000 0.454 131 P HA 0.423 nan 4.420 nan 0.000 0.241 131 P C -1.063 176.204 177.300 -0.055 0.000 1.760 131 P CA -0.157 62.887 63.100 -0.093 0.000 1.081 131 P CB -0.403 31.215 31.700 -0.137 0.000 1.975 132 A N 2.795 125.618 122.820 0.003 0.000 2.515 132 A HA 0.468 4.806 4.320 0.031 0.000 0.298 132 A C -0.286 177.344 177.584 0.076 0.000 1.059 132 A CA -0.841 51.212 52.037 0.026 0.000 0.698 132 A CB 1.110 20.157 19.000 0.079 0.000 1.289 132 A HN 0.211 nan 8.150 nan 0.000 0.404 133 N N 2.437 121.170 118.700 0.054 0.000 2.405 133 N HA 0.016 4.774 4.740 0.031 0.000 0.260 133 N C -0.643 174.986 175.510 0.199 0.000 1.152 133 N CA 0.151 53.269 53.050 0.114 0.000 0.948 133 N CB 0.706 39.240 38.487 0.077 0.000 1.111 133 N HN 0.770 nan 8.380 nan 0.000 0.485 134 W N 3.956 125.281 121.300 0.041 0.000 2.565 134 W HA -0.015 4.663 4.660 0.031 0.000 0.325 134 W C 0.057 176.652 176.519 0.127 0.000 1.408 134 W CA 0.222 57.606 57.345 0.066 0.000 1.350 134 W CB -0.276 29.226 29.460 0.069 0.000 1.426 134 W HN 0.739 nan 8.180 nan 0.000 0.538 135 N N 2.567 121.153 118.700 -0.190 0.000 2.925 135 N HA -0.245 4.514 4.740 0.031 0.000 0.244 135 N C 0.153 175.808 175.510 0.241 0.000 1.000 135 N CA 0.561 53.556 53.050 -0.091 0.000 0.895 135 N CB -1.053 37.266 38.487 -0.279 0.000 1.119 135 N HN 0.288 nan 8.380 nan 0.000 0.569 136 S N 1.033 116.891 115.700 0.265 0.000 2.563 136 S HA 0.193 4.681 4.470 0.031 0.000 0.284 136 S C -2.213 172.637 174.600 0.415 0.000 1.331 136 S CA -0.868 57.493 58.200 0.268 0.000 1.047 136 S CB 0.653 63.976 63.200 0.206 0.000 0.859 136 S HN -0.020 nan 8.310 nan 0.000 0.514 137 P HA 0.069 nan 4.420 nan 0.000 0.266 137 P C -0.536 176.932 177.300 0.280 0.000 1.195 137 P CA -0.441 62.746 63.100 0.145 0.000 0.768 137 P CB 0.261 31.984 31.700 0.038 0.000 0.838 138 L N 3.621 124.962 121.223 0.196 0.000 2.540 138 L HA 0.021 4.379 4.340 0.031 0.000 0.276 138 L C 0.819 177.808 176.870 0.199 0.000 1.212 138 L CA 0.350 55.316 54.840 0.210 0.000 0.893 138 L CB -0.393 41.715 42.059 0.082 0.000 1.138 138 L HN 0.320 nan 8.230 nan 0.000 0.491 139 R N 6.495 127.143 120.500 0.246 0.000 2.404 139 R HA 0.199 4.557 4.340 0.031 0.000 0.315 139 R C -2.237 174.241 176.300 0.297 0.000 1.032 139 R CA -1.171 55.082 56.100 0.255 0.000 0.992 139 R CB 0.247 30.725 30.300 0.297 0.000 0.959 139 R HN 0.536 nan 8.270 nan 0.000 0.428 140 P HA 0.172 nan 4.420 nan 0.000 0.279 140 P C -0.066 177.294 177.300 0.100 0.000 1.282 140 P CA 0.092 63.266 63.100 0.124 0.000 0.788 140 P CB 0.629 32.371 31.700 0.071 0.000 1.139 141 G N -1.670 107.149 108.800 0.031 0.000 2.155 141 G HA2 -0.235 3.744 3.960 0.031 0.000 0.257 141 G HA3 -0.235 3.744 3.960 0.031 0.000 0.257 141 G C -0.019 174.849 174.900 -0.052 0.000 0.983 141 G CA 0.310 45.410 45.100 -0.000 0.000 0.676 141 G HN 0.677 nan 8.290 nan 0.000 0.528 142 E N -0.772 119.336 120.200 -0.154 0.000 2.390 142 E HA 0.442 4.811 4.350 0.031 0.000 0.280 142 E C -0.862 175.340 176.600 -0.664 0.000 0.992 142 E CA -0.893 55.300 56.400 -0.345 0.000 0.790 142 E CB 1.166 30.686 29.700 -0.301 0.000 1.248 142 E HN 0.166 nan 8.360 nan 0.000 0.447 143 K N 2.335 122.416 120.400 -0.533 0.000 2.213 143 K HA 0.345 4.683 4.320 0.031 0.000 0.270 143 K C -1.290 174.995 176.600 -0.524 0.000 1.002 143 K CA -0.498 55.522 56.287 -0.446 0.000 0.868 143 K CB 0.865 33.246 32.500 -0.198 0.000 1.093 143 K HN 0.268 nan 8.250 nan 0.000 0.454 144 Y N 2.970 123.235 120.300 -0.057 0.000 2.361 144 Y HA 0.254 4.822 4.550 0.030 0.000 0.332 144 Y C -1.928 173.910 175.900 -0.103 0.000 1.101 144 Y CA -2.868 55.166 58.100 -0.110 0.000 1.137 144 Y CB 0.473 38.880 38.460 -0.087 0.000 1.207 144 Y HN 0.485 nan 8.280 nan 0.000 0.463 145 P HA 0.107 nan 4.420 nan 0.000 0.272 145 P C -1.036 176.367 177.300 0.172 0.000 1.230 145 P CA -0.178 62.919 63.100 -0.006 0.000 0.788 145 P CB 1.361 32.964 31.700 -0.162 0.000 0.949 146 L N 2.733 124.097 121.223 0.235 0.000 2.365 146 L HA 0.511 4.869 4.340 0.031 0.000 0.273 146 L C -1.118 175.939 176.870 0.311 0.000 1.000 146 L CA -0.736 54.258 54.840 0.255 0.000 0.819 146 L CB 2.084 44.231 42.059 0.147 0.000 1.284 146 L HN 0.063 nan 8.230 nan 0.000 0.418 147 V N 5.402 125.498 119.914 0.302 0.000 2.495 147 V HA 0.517 4.655 4.120 0.031 0.000 0.298 147 V C -0.490 175.743 176.094 0.231 0.000 1.031 147 V CA -0.686 61.762 62.300 0.248 0.000 0.871 147 V CB 2.073 33.988 31.823 0.153 0.000 0.988 147 V HN 0.551 nan 8.190 nan 0.000 0.432 148 V N 5.571 125.631 119.914 0.243 0.000 2.439 148 V HA 0.450 4.588 4.120 0.031 0.000 0.282 148 V C -0.572 175.584 176.094 0.102 0.000 1.039 148 V CA -0.384 62.030 62.300 0.189 0.000 0.913 148 V CB 1.374 33.352 31.823 0.259 0.000 0.983 148 V HN 0.699 nan 8.190 nan 0.000 0.460 149 F N 3.833 123.755 119.950 -0.046 0.000 2.507 149 F HA 0.631 5.176 4.527 0.030 0.000 0.325 149 F C 0.167 175.874 175.800 -0.156 0.000 1.116 149 F CA -0.123 57.809 58.000 -0.112 0.000 0.930 149 F CB 1.983 40.932 39.000 -0.085 0.000 1.146 149 F HN 0.433 nan 8.300 nan 0.000 0.447 150 S N 4.631 119.971 115.700 -0.600 0.000 2.449 150 S HA 0.397 4.886 4.470 0.031 0.000 0.310 150 S C -0.757 173.553 174.600 -0.483 0.000 1.096 150 S CA -0.667 57.315 58.200 -0.362 0.000 1.095 150 S CB 0.055 63.107 63.200 -0.246 0.000 1.007 150 S HN 0.829 nan 8.310 nan 0.000 0.474 151 H N 2.508 121.531 119.070 -0.078 0.000 2.597 151 H HA 0.674 5.248 4.556 0.030 0.000 0.370 151 H C 0.838 176.197 175.328 0.051 0.000 1.281 151 H CA -0.061 55.969 56.048 -0.029 0.000 1.422 151 H CB -0.080 29.831 29.762 0.248 0.000 1.524 151 H HN 0.610 nan 8.280 nan 0.000 0.607 152 G N 0.002 109.046 108.800 0.407 0.000 2.557 152 G HA2 0.340 4.318 3.960 0.031 0.000 0.292 152 G HA3 0.340 4.318 3.960 0.031 0.000 0.292 152 G C -0.721 174.422 174.900 0.405 0.000 1.237 152 G CA -0.936 44.365 45.100 0.335 0.000 0.978 152 G HN 0.754 nan 8.290 nan 0.000 0.498 153 L N 0.694 122.145 121.223 0.380 0.000 2.601 153 L HA 0.374 4.733 4.340 0.031 0.000 0.277 153 L C 1.550 178.330 176.870 -0.150 0.000 1.219 153 L CA 1.907 56.916 54.840 0.282 0.000 0.915 153 L CB 0.200 42.449 42.059 0.317 0.000 1.160 153 L HN 1.443 nan 8.230 nan 0.000 0.494 154 G N 2.734 111.321 108.800 -0.355 0.000 2.162 154 G HA2 -0.207 3.772 3.960 0.031 0.000 0.260 154 G HA3 -0.207 3.772 3.960 0.031 0.000 0.260 154 G C 0.438 175.024 174.900 -0.523 0.000 0.976 154 G CA 0.565 45.052 45.100 -1.020 0.000 0.655 154 G HN 1.220 nan 8.290 nan 0.000 0.533 155 A N -0.646 122.048 122.820 -0.210 0.000 2.951 155 A HA 1.105 5.444 4.320 0.031 0.000 0.239 155 A C 0.053 177.355 177.584 -0.470 0.000 1.623 155 A CA 0.268 52.114 52.037 -0.318 0.000 0.868 155 A CB 0.697 19.654 19.000 -0.071 0.000 1.712 155 A HN 1.650 nan 8.150 nan 0.000 0.558 156 F N -4.456 115.170 119.950 -0.539 0.000 3.250 156 F HA 0.488 5.033 4.527 0.031 0.000 0.326 156 F C 0.928 176.520 175.800 -0.347 0.000 1.154 156 F CA -0.492 57.079 58.000 -0.714 0.000 0.870 156 F CB 0.902 39.617 39.000 -0.475 0.000 1.476 156 F HN 0.589 nan 8.300 nan 0.000 0.491 157 R N -0.545 119.920 120.500 -0.058 0.000 2.235 157 R HA 0.003 4.361 4.340 0.031 0.000 0.213 157 R C 0.879 177.168 176.300 -0.019 0.000 1.059 157 R CA 1.832 57.921 56.100 -0.018 0.000 0.997 157 R CB -0.769 29.410 30.300 -0.202 0.000 0.884 157 R HN 0.885 nan 8.270 nan 0.000 0.462 158 T N -1.870 112.611 114.554 -0.123 0.000 3.081 158 T HA 0.212 4.580 4.350 0.031 0.000 0.250 158 T C 1.615 176.236 174.700 -0.132 0.000 1.100 158 T CA -0.144 61.899 62.100 -0.095 0.000 1.038 158 T CB 0.076 68.852 68.868 -0.152 0.000 0.962 158 T HN 0.193 nan 8.240 nan 0.000 0.516 159 L N -0.220 120.807 121.223 -0.327 0.000 2.611 159 L HA 0.321 4.680 4.340 0.031 0.000 0.229 159 L C 0.207 176.765 176.870 -0.521 0.000 1.137 159 L CA 0.230 54.800 54.840 -0.450 0.000 0.901 159 L CB -0.148 41.428 42.059 -0.805 0.000 1.098 159 L HN 0.308 nan 8.230 nan 0.000 0.456 160 Y N -1.826 118.388 120.300 -0.142 0.000 2.672 160 Y HA 0.077 4.646 4.550 0.031 0.000 0.272 160 Y C 1.990 177.641 175.900 -0.416 0.000 1.055 160 Y CA -0.256 57.659 58.100 -0.309 0.000 1.151 160 Y CB 0.244 38.349 38.460 -0.591 0.000 1.190 160 Y HN 0.097 nan 8.280 nan 0.000 0.574 161 S N -0.775 114.816 115.700 -0.182 0.000 2.423 161 S HA -0.174 4.315 4.470 0.031 0.000 0.231 161 S C 2.261 176.582 174.600 -0.465 0.000 1.014 161 S CA 0.851 58.818 58.200 -0.389 0.000 0.965 161 S CB -0.194 62.941 63.200 -0.109 0.000 0.785 161 S HN 0.418 nan 8.310 nan 0.000 0.495 162 A N 2.359 124.968 122.820 -0.352 0.000 1.908 162 A HA 0.004 4.342 4.320 0.031 0.000 0.218 162 A C 2.204 179.598 177.584 -0.318 0.000 1.181 162 A CA 1.663 53.485 52.037 -0.358 0.000 0.627 162 A CB -0.850 17.982 19.000 -0.280 0.000 0.818 162 A HN 0.610 nan 8.150 nan 0.000 0.445 163 I N -0.672 119.719 120.570 -0.298 0.000 2.133 163 I HA -0.164 4.025 4.170 0.031 0.000 0.238 163 I C 2.811 178.677 176.117 -0.419 0.000 1.074 163 I CA 1.122 62.239 61.300 -0.304 0.000 1.342 163 I CB -1.017 36.808 38.000 -0.292 0.000 1.053 163 I HN 0.393 nan 8.210 nan 0.000 0.404 164 G N 1.597 110.010 108.800 -0.644 0.000 2.491 164 G HA2 -0.248 3.731 3.960 0.031 0.000 0.218 164 G HA3 -0.248 3.731 3.960 0.031 0.000 0.218 164 G C 1.699 176.216 174.900 -0.639 0.000 1.180 164 G CA 0.980 45.600 45.100 -0.800 0.000 0.774 164 G HN 0.317 nan 8.290 nan 0.000 0.562 165 I N 0.652 120.802 120.570 -0.700 0.000 2.179 165 I HA -0.142 4.046 4.170 0.031 0.000 0.242 165 I C 2.452 178.444 176.117 -0.209 0.000 1.088 165 I CA 1.547 62.622 61.300 -0.375 0.000 1.357 165 I CB -0.305 37.499 38.000 -0.326 0.000 1.051 165 I HN 0.146 nan 8.210 nan 0.000 0.409 166 D N 1.044 121.318 120.400 -0.210 0.000 2.104 166 D HA -0.180 4.479 4.640 0.031 0.000 0.194 166 D C 2.272 178.596 176.300 0.039 0.000 0.994 166 D CA 1.435 55.389 54.000 -0.076 0.000 0.830 166 D CB -0.085 40.650 40.800 -0.109 0.000 0.959 166 D HN 0.193 nan 8.370 nan 0.000 0.452 167 L N 0.137 121.299 121.223 -0.103 0.000 1.990 167 L HA -0.230 4.128 4.340 0.031 0.000 0.213 167 L C 2.631 179.599 176.870 0.163 0.000 1.072 167 L CA 1.445 56.223 54.840 -0.102 0.000 0.755 167 L CB -0.692 41.181 42.059 -0.309 0.000 0.889 167 L HN 0.087 nan 8.230 nan 0.000 0.432 168 A N 0.023 122.881 122.820 0.064 0.000 1.978 168 A HA -0.236 4.103 4.320 0.031 0.000 0.220 168 A C 2.466 180.083 177.584 0.056 0.000 1.170 168 A CA 2.093 54.169 52.037 0.065 0.000 0.636 168 A CB -0.703 18.291 19.000 -0.009 0.000 0.810 168 A HN 0.574 nan 8.150 nan 0.000 0.448 169 S N -1.115 114.631 115.700 0.076 0.000 2.481 169 S HA -0.116 4.373 4.470 0.031 0.000 0.231 169 S C 1.252 175.940 174.600 0.147 0.000 0.996 169 S CA 1.153 59.399 58.200 0.076 0.000 0.942 169 S CB -0.663 62.512 63.200 -0.041 0.000 0.768 169 S HN 0.707 nan 8.310 nan 0.000 0.520 170 H N 0.894 120.154 119.070 0.315 0.000 2.526 170 H HA 0.460 5.034 4.556 0.031 0.000 0.274 170 H C 1.446 177.053 175.328 0.465 0.000 0.999 170 H CA 0.234 56.583 56.048 0.502 0.000 1.157 170 H CB 0.230 30.194 29.762 0.337 0.000 1.407 170 H HN 0.554 nan 8.280 nan 0.000 0.568 171 G N -0.507 108.311 108.800 0.031 0.000 2.138 171 G HA2 -0.221 3.758 3.960 0.031 0.000 0.193 171 G HA3 -0.221 3.758 3.960 0.031 0.000 0.193 171 G C -0.256 174.461 174.900 -0.305 0.000 0.998 171 G CA -0.593 44.202 45.100 -0.510 0.000 0.668 171 G HN 0.216 nan 8.290 nan 0.000 0.516 172 F N -0.214 119.697 119.950 -0.066 0.000 2.483 172 F HA 0.772 5.317 4.527 0.030 0.000 0.329 172 F C 0.902 176.677 175.800 -0.042 0.000 1.064 172 F CA -1.149 56.867 58.000 0.028 0.000 0.986 172 F CB 1.359 40.398 39.000 0.066 0.000 1.218 172 F HN -0.060 nan 8.300 nan 0.000 0.484 173 I N 1.976 122.683 120.570 0.228 0.000 2.437 173 I HA 0.441 4.629 4.170 0.031 0.000 0.298 173 I C -0.984 175.283 176.117 0.249 0.000 0.984 173 I CA -0.734 60.680 61.300 0.191 0.000 1.214 173 I CB 1.584 39.681 38.000 0.162 0.000 1.365 173 I HN 0.145 nan 8.210 nan 0.000 0.469 174 V N 5.103 125.154 119.914 0.227 0.000 2.531 174 V HA 0.660 4.799 4.120 0.031 0.000 0.301 174 V C -0.164 176.046 176.094 0.193 0.000 1.034 174 V CA -0.653 61.783 62.300 0.226 0.000 0.865 174 V CB 1.658 33.617 31.823 0.227 0.000 0.995 174 V HN 0.798 nan 8.190 nan 0.000 0.424 175 A N 3.738 126.656 122.820 0.164 0.000 2.293 175 A HA 0.846 5.185 4.320 0.031 0.000 0.312 175 A C 0.137 177.793 177.584 0.120 0.000 1.309 175 A CA -0.324 51.774 52.037 0.100 0.000 0.839 175 A CB 0.831 19.884 19.000 0.090 0.000 1.155 175 A HN 1.281 nan 8.150 nan 0.000 0.501 176 A N 3.115 125.989 122.820 0.091 0.000 2.260 176 A HA 0.576 4.915 4.320 0.031 0.000 0.312 176 A C 0.056 177.647 177.584 0.011 0.000 1.321 176 A CA -0.289 51.830 52.037 0.137 0.000 0.928 176 A CB 0.042 19.147 19.000 0.175 0.000 1.158 176 A HN 0.830 nan 8.150 nan 0.000 0.542 177 V N 2.511 122.404 119.914 -0.035 0.000 2.686 177 V HA 0.144 4.283 4.120 0.031 0.000 0.295 177 V C 0.609 176.576 176.094 -0.210 0.000 1.055 177 V CA -0.136 62.056 62.300 -0.181 0.000 1.050 177 V CB 1.338 32.983 31.823 -0.297 0.000 0.984 177 V HN 0.953 nan 8.190 nan 0.000 0.482 178 E N 3.238 123.321 120.200 -0.195 0.000 2.109 178 E HA 0.272 4.641 4.350 0.031 0.000 0.278 178 E C -0.589 176.019 176.600 0.014 0.000 0.954 178 E CA -0.613 55.763 56.400 -0.041 0.000 0.779 178 E CB 0.491 30.079 29.700 -0.187 0.000 1.093 178 E HN 0.720 nan 8.360 nan 0.000 0.401 179 H N 3.308 122.570 119.070 0.320 0.000 2.562 179 H HA 0.208 4.782 4.556 0.030 0.000 0.352 179 H C 0.254 175.649 175.328 0.111 0.000 1.125 179 H CA -0.173 55.931 56.048 0.093 0.000 1.379 179 H CB 1.292 30.990 29.762 -0.106 0.000 1.464 179 H HN 0.397 nan 8.280 nan 0.000 0.563 180 R N 1.103 121.699 120.500 0.159 0.000 2.586 180 R HA 0.027 4.385 4.340 0.031 0.000 0.336 180 R C 0.335 176.662 176.300 0.045 0.000 1.060 180 R CA -0.155 55.990 56.100 0.075 0.000 1.079 180 R CB -0.046 30.248 30.300 -0.011 0.000 1.317 180 R HN 0.616 nan 8.270 nan 0.000 0.568 181 D N 0.043 120.476 120.400 0.054 0.000 2.319 181 D HA -0.045 4.613 4.640 0.031 0.000 0.230 181 D C -0.143 176.197 176.300 0.066 0.000 1.094 181 D CA -0.179 53.827 54.000 0.010 0.000 0.856 181 D CB 0.086 40.833 40.800 -0.089 0.000 0.915 181 D HN 0.047 nan 8.370 nan 0.000 0.517 182 R N -0.524 120.041 120.500 0.108 0.000 3.776 182 R HA -0.168 4.191 4.340 0.031 0.000 0.312 182 R C 0.906 177.320 176.300 0.190 0.000 1.181 182 R CA 0.989 57.181 56.100 0.152 0.000 0.836 182 R CB -2.892 27.496 30.300 0.146 0.000 1.324 182 R HN 0.459 nan 8.270 nan 0.000 0.501 183 S N -1.113 114.699 115.700 0.188 0.000 2.502 183 S HA 0.325 4.814 4.470 0.031 0.000 0.215 183 S C 1.011 175.767 174.600 0.261 0.000 1.009 183 S CA 0.118 58.460 58.200 0.236 0.000 0.908 183 S CB 0.615 63.910 63.200 0.159 0.000 0.801 183 S HN 0.501 nan 8.310 nan 0.000 0.505 184 A N 1.686 124.685 122.820 0.299 0.000 2.462 184 A HA 0.549 4.888 4.320 0.031 0.000 0.243 184 A C 1.410 179.117 177.584 0.206 0.000 1.076 184 A CA 0.046 52.213 52.037 0.217 0.000 0.773 184 A CB 0.045 19.175 19.000 0.216 0.000 1.010 184 A HN 0.313 nan 8.150 nan 0.000 0.493 185 S N 0.671 116.493 115.700 0.202 0.000 2.359 185 S HA 0.104 4.593 4.470 0.031 0.000 0.224 185 S C 0.978 175.784 174.600 0.344 0.000 1.035 185 S CA 1.643 60.001 58.200 0.263 0.000 1.018 185 S CB -0.244 63.141 63.200 0.308 0.000 0.876 185 S HN 1.377 nan 8.310 nan 0.000 0.448 186 A N -0.895 122.110 122.820 0.309 0.000 2.594 186 A HA 0.734 5.073 4.320 0.031 0.000 0.291 186 A C -0.395 177.376 177.584 0.311 0.000 1.105 186 A CA -0.425 51.743 52.037 0.220 0.000 0.694 186 A CB 1.843 20.901 19.000 0.096 0.000 1.291 186 A HN 0.122 nan 8.150 nan 0.000 0.410 187 T N -0.928 113.754 114.554 0.213 0.000 2.749 187 T HA 0.668 5.037 4.350 0.031 0.000 0.310 187 T C -1.862 172.728 174.700 -0.183 0.000 1.496 187 T CA -0.108 62.087 62.100 0.158 0.000 1.006 187 T CB 1.050 70.025 68.868 0.179 0.000 1.457 187 T HN 1.670 nan 8.240 nan 0.000 0.497 188 Y N 0.314 120.304 120.300 -0.516 0.000 2.638 188 Y HA 0.877 5.444 4.550 0.029 0.000 0.339 188 Y C -1.140 174.403 175.900 -0.594 0.000 1.084 188 Y CA -1.437 56.142 58.100 -0.867 0.000 1.068 188 Y CB 0.974 38.349 38.460 -1.809 0.000 1.294 188 Y HN 0.938 nan 8.280 nan 0.000 0.480 189 Y N -1.449 118.446 120.300 -0.674 0.000 2.840 189 Y HA 0.822 5.387 4.550 0.025 0.000 0.324 189 Y C -2.305 173.122 175.900 -0.789 0.000 1.378 189 Y CA -2.474 55.224 58.100 -0.669 0.000 1.077 189 Y CB 1.283 39.532 38.460 -0.352 0.000 1.361 189 Y HN 0.483 nan 8.280 nan 0.000 0.459 190 F N 0.773 120.761 119.950 0.064 0.000 2.520 190 F HA 0.561 5.103 4.527 0.025 0.000 0.322 190 F C 0.794 176.702 175.800 0.181 0.000 1.103 190 F CA -1.033 56.974 58.000 0.012 0.000 0.926 190 F CB 2.399 41.414 39.000 0.025 0.000 1.154 190 F HN 0.478 nan 8.300 nan 0.000 0.453 191 K N 0.388 120.922 120.400 0.223 0.000 2.296 191 K HA 0.010 4.349 4.320 0.031 0.000 0.200 191 K C -0.619 176.107 176.600 0.210 0.000 1.048 191 K CA 1.021 57.443 56.287 0.225 0.000 0.966 191 K CB -0.097 32.476 32.500 0.123 0.000 0.754 191 K HN 0.825 nan 8.250 nan 0.000 0.466 192 D N -3.164 117.313 120.400 0.129 0.000 2.713 192 D HA -0.032 4.626 4.640 0.031 0.000 0.306 192 D C 0.302 176.382 176.300 -0.367 0.000 1.299 192 D CA -0.749 53.230 54.000 -0.035 0.000 0.823 192 D CB 0.482 41.274 40.800 -0.013 0.000 1.353 192 D HN -0.316 nan 8.370 nan 0.000 0.447 193 Q N -0.083 119.410 119.800 -0.511 0.000 2.135 193 Q HA -0.081 4.278 4.340 0.031 0.000 0.204 193 Q C 1.509 177.322 176.000 -0.310 0.000 0.981 193 Q CA 2.470 57.959 55.803 -0.524 0.000 0.856 193 Q CB -0.299 28.255 28.738 -0.306 0.000 0.902 193 Q HN 0.498 nan 8.270 nan 0.000 0.425 194 S N -0.062 115.522 115.700 -0.194 0.000 2.406 194 S HA -0.024 4.465 4.470 0.031 0.000 0.228 194 S C 2.000 176.516 174.600 -0.139 0.000 1.020 194 S CA 0.677 58.796 58.200 -0.136 0.000 0.965 194 S CB -0.458 62.695 63.200 -0.079 0.000 0.798 194 S HN 0.534 nan 8.310 nan 0.000 0.488 195 A N 2.103 124.853 122.820 -0.116 0.000 1.902 195 A HA 0.106 4.445 4.320 0.031 0.000 0.217 195 A C 2.418 179.841 177.584 -0.268 0.000 1.181 195 A CA 1.712 53.718 52.037 -0.053 0.000 0.623 195 A CB -1.228 17.836 19.000 0.106 0.000 0.818 195 A HN 0.550 nan 8.150 nan 0.000 0.443 196 A N -0.215 122.265 122.820 -0.568 0.000 1.877 196 A HA -0.162 4.176 4.320 0.031 0.000 0.216 196 A C 1.909 179.099 177.584 -0.656 0.000 1.186 196 A CA 1.634 52.950 52.037 -1.202 0.000 0.620 196 A CB -0.501 17.955 19.000 -0.906 0.000 0.822 196 A HN 0.511 nan 8.150 nan 0.000 0.443 197 E N -0.159 119.825 120.200 -0.361 0.000 2.118 197 E HA -0.177 4.192 4.350 0.031 0.000 0.195 197 E C 1.783 178.294 176.600 -0.149 0.000 0.992 197 E CA 1.269 57.545 56.400 -0.205 0.000 0.804 197 E CB -0.346 29.270 29.700 -0.139 0.000 0.741 197 E HN 0.748 nan 8.360 nan 0.000 0.458 198 I N -0.077 120.409 120.570 -0.140 0.000 3.419 198 I HA 0.007 4.195 4.170 0.031 0.000 0.286 198 I C 1.223 177.314 176.117 -0.042 0.000 1.268 198 I CA 0.472 61.731 61.300 -0.067 0.000 1.414 198 I CB -0.011 37.965 38.000 -0.041 0.000 1.074 198 I HN 0.121 nan 8.210 nan 0.000 0.457 199 G N 1.940 110.685 108.800 -0.092 0.000 2.221 199 G HA2 -0.307 3.672 3.960 0.031 0.000 0.265 199 G HA3 -0.307 3.672 3.960 0.031 0.000 0.265 199 G C 0.075 175.077 174.900 0.170 0.000 1.041 199 G CA 0.392 45.511 45.100 0.031 0.000 0.807 199 G HN 0.450 nan 8.290 nan 0.000 0.502 200 D N 0.816 121.314 120.400 0.163 0.000 2.508 200 D HA 0.313 4.971 4.640 0.031 0.000 0.224 200 D C 0.895 177.307 176.300 0.188 0.000 1.171 200 D CA -0.099 53.991 54.000 0.150 0.000 1.006 200 D CB -0.133 40.717 40.800 0.083 0.000 1.073 200 D HN 0.452 nan 8.370 nan 0.000 0.513 201 K N 1.369 121.777 120.400 0.014 0.000 2.350 201 K HA 0.256 4.595 4.320 0.031 0.000 0.279 201 K C -0.038 176.297 176.600 -0.441 0.000 1.027 201 K CA -0.247 55.779 56.287 -0.434 0.000 0.969 201 K CB 0.910 32.921 32.500 -0.815 0.000 0.954 201 K HN 0.163 nan 8.250 nan 0.000 0.474 202 S N 2.325 117.600 115.700 -0.708 0.000 2.429 202 S HA 0.271 4.759 4.470 0.031 0.000 0.302 202 S C -1.029 173.131 174.600 -0.733 0.000 1.115 202 S CA -0.818 56.983 58.200 -0.665 0.000 1.095 202 S CB 0.255 62.878 63.200 -0.961 0.000 0.987 202 S HN 0.367 nan 8.310 nan 0.000 0.474 203 W N 2.795 123.904 121.300 -0.319 0.000 2.496 203 W HA 0.646 5.329 4.660 0.038 0.000 0.327 203 W C -0.510 175.823 176.519 -0.309 0.000 1.086 203 W CA -0.623 56.523 57.345 -0.332 0.000 1.222 203 W CB 0.948 30.200 29.460 -0.347 0.000 1.304 203 W HN 0.340 nan 8.180 nan 0.000 0.547 204 L N 4.218 125.359 121.223 -0.137 0.000 2.381 204 L HA 0.506 4.865 4.340 0.031 0.000 0.274 204 L C -1.421 175.306 176.870 -0.238 0.000 0.988 204 L CA -1.205 53.598 54.840 -0.061 0.000 0.824 204 L CB 0.549 42.679 42.059 0.118 0.000 1.263 204 L HN 0.319 nan 8.230 nan 0.000 0.410 205 Y N 3.270 123.710 120.300 0.233 0.000 2.567 205 Y HA 0.500 5.071 4.550 0.033 0.000 0.333 205 Y C -0.008 176.009 175.900 0.196 0.000 1.106 205 Y CA -0.931 57.296 58.100 0.213 0.000 1.157 205 Y CB 1.469 40.043 38.460 0.191 0.000 1.277 205 Y HN 0.516 nan 8.280 nan 0.000 0.490 206 L N 2.973 124.421 121.223 0.374 0.000 2.578 206 L HA 0.072 4.430 4.340 0.031 0.000 0.279 206 L C 0.463 177.493 176.870 0.266 0.000 1.227 206 L CA 0.135 55.150 54.840 0.291 0.000 0.900 206 L CB 0.269 42.505 42.059 0.296 0.000 1.144 206 L HN 0.670 nan 8.230 nan 0.000 0.496 207 R N 3.712 124.349 120.500 0.229 0.000 2.267 207 R HA 0.228 4.587 4.340 0.031 0.000 0.319 207 R C -0.473 175.947 176.300 0.199 0.000 1.067 207 R CA -0.152 56.067 56.100 0.199 0.000 0.936 207 R CB 0.458 30.863 30.300 0.174 0.000 1.006 207 R HN 0.824 nan 8.270 nan 0.000 0.452 208 T N 2.698 117.356 114.554 0.174 0.000 2.910 208 T HA 0.384 4.753 4.350 0.031 0.000 0.293 208 T C 0.304 175.087 174.700 0.137 0.000 1.015 208 T CA -0.763 61.431 62.100 0.156 0.000 1.094 208 T CB 0.939 69.883 68.868 0.127 0.000 0.968 208 T HN 0.413 nan 8.240 nan 0.000 0.521 209 L N 1.653 122.956 121.223 0.133 0.000 2.346 209 L HA 0.536 4.895 4.340 0.031 0.000 0.274 209 L C 0.356 177.285 176.870 0.099 0.000 1.007 209 L CA -1.366 53.550 54.840 0.127 0.000 0.818 209 L CB 1.887 44.040 42.059 0.156 0.000 1.284 209 L HN 0.638 nan 8.230 nan 0.000 0.424 210 K N 1.179 121.634 120.400 0.092 0.000 2.202 210 K HA 0.066 4.404 4.320 0.031 0.000 0.264 210 K C 0.792 177.442 176.600 0.083 0.000 1.010 210 K CA -0.387 55.944 56.287 0.074 0.000 0.940 210 K CB 1.095 33.635 32.500 0.067 0.000 0.983 210 K HN 0.576 nan 8.250 nan 0.000 0.475 211 Q N 2.815 122.653 119.800 0.063 0.000 2.065 211 Q HA -0.316 4.043 4.340 0.031 0.000 0.213 211 Q C 1.401 177.457 176.000 0.093 0.000 1.012 211 Q CA 2.419 58.261 55.803 0.065 0.000 0.876 211 Q CB -0.048 28.713 28.738 0.038 0.000 0.954 211 Q HN 0.744 nan 8.270 nan 0.000 0.413 212 E N -0.174 120.074 120.200 0.081 0.000 2.396 212 E HA -0.215 4.154 4.350 0.031 0.000 0.200 212 E C 1.282 177.951 176.600 0.116 0.000 1.023 212 E CA 1.411 57.864 56.400 0.088 0.000 0.857 212 E CB -0.153 29.586 29.700 0.065 0.000 0.775 212 E HN 0.621 nan 8.360 nan 0.000 0.525 213 E N 0.351 120.631 120.200 0.133 0.000 2.250 213 E HA -0.049 4.320 4.350 0.031 0.000 0.192 213 E C 1.904 178.629 176.600 0.208 0.000 0.986 213 E CA 0.031 56.531 56.400 0.167 0.000 0.849 213 E CB 0.226 30.018 29.700 0.153 0.000 0.797 213 E HN 0.223 nan 8.360 nan 0.000 0.482 214 E N 0.368 120.705 120.200 0.229 0.000 2.058 214 E HA -0.169 4.200 4.350 0.031 0.000 0.194 214 E C 2.082 178.918 176.600 0.394 0.000 0.997 214 E CA 1.358 57.953 56.400 0.326 0.000 0.801 214 E CB -0.190 29.698 29.700 0.313 0.000 0.746 214 E HN 0.198 nan 8.360 nan 0.000 0.450 215 T N -0.080 114.673 114.554 0.331 0.000 2.643 215 T HA -0.191 4.178 4.350 0.031 0.000 0.264 215 T C 1.821 176.540 174.700 0.032 0.000 1.045 215 T CA 1.886 64.041 62.100 0.092 0.000 1.155 215 T CB -0.513 68.396 68.868 0.068 0.000 0.863 215 T HN 0.336 nan 8.240 nan 0.000 0.420 216 H N 0.786 119.871 119.070 0.026 0.000 2.353 216 H HA 0.036 4.610 4.556 0.031 0.000 0.300 216 H C 1.960 177.309 175.328 0.034 0.000 1.090 216 H CA 1.344 57.399 56.048 0.012 0.000 1.327 216 H CB -0.359 29.420 29.762 0.029 0.000 1.383 216 H HN 0.179 nan 8.280 nan 0.000 0.508 217 I N 0.267 120.797 120.570 -0.067 0.000 2.406 217 I HA -0.111 4.077 4.170 0.031 0.000 0.249 217 I C 2.173 178.299 176.117 0.016 0.000 1.122 217 I CA 0.766 62.010 61.300 -0.093 0.000 1.431 217 I CB -0.702 37.343 38.000 0.076 0.000 1.087 217 I HN 0.263 nan 8.210 nan 0.000 0.424 218 R N 0.767 121.329 120.500 0.104 0.000 2.096 218 R HA -0.151 4.208 4.340 0.031 0.000 0.235 218 R C 1.882 178.211 176.300 0.049 0.000 1.127 218 R CA 0.953 57.144 56.100 0.152 0.000 0.968 218 R CB -1.297 29.077 30.300 0.124 0.000 0.861 218 R HN 0.495 nan 8.270 nan 0.000 0.440 219 N N 1.243 119.885 118.700 -0.097 0.000 2.166 219 N HA -0.157 4.602 4.740 0.031 0.000 0.186 219 N C 1.313 176.763 175.510 -0.101 0.000 1.019 219 N CA 1.066 54.041 53.050 -0.125 0.000 0.856 219 N CB 0.161 38.555 38.487 -0.155 0.000 0.993 219 N HN 0.366 nan 8.380 nan 0.000 0.426 220 E N 0.195 120.303 120.200 -0.153 0.000 2.150 220 E HA -0.147 4.221 4.350 0.031 0.000 0.193 220 E C 1.995 178.548 176.600 -0.079 0.000 0.985 220 E CA 0.789 57.100 56.400 -0.149 0.000 0.814 220 E CB 0.080 29.637 29.700 -0.237 0.000 0.752 220 E HN 0.513 nan 8.360 nan 0.000 0.466 221 Q N 0.078 119.870 119.800 -0.012 0.000 2.123 221 Q HA -0.081 4.278 4.340 0.031 0.000 0.199 221 Q C 2.333 178.245 176.000 -0.146 0.000 0.966 221 Q CA 0.763 56.549 55.803 -0.028 0.000 0.845 221 Q CB 0.027 28.835 28.738 0.117 0.000 0.907 221 Q HN 0.121 nan 8.270 nan 0.000 0.439 222 V N 1.128 121.035 119.914 -0.012 0.000 2.407 222 V HA -0.285 3.854 4.120 0.031 0.000 0.248 222 V C 2.065 178.072 176.094 -0.145 0.000 1.055 222 V CA 1.727 63.977 62.300 -0.083 0.000 1.049 222 V CB -0.211 31.663 31.823 0.084 0.000 0.662 222 V HN 0.292 nan 8.190 nan 0.000 0.455 223 R N -0.652 119.783 120.500 -0.109 0.000 2.073 223 R HA -0.202 4.157 4.340 0.031 0.000 0.234 223 R C 2.408 178.645 176.300 -0.104 0.000 1.134 223 R CA 1.936 57.976 56.100 -0.100 0.000 0.952 223 R CB -0.443 29.810 30.300 -0.078 0.000 0.850 223 R HN 0.600 nan 8.270 nan 0.000 0.433 224 Q N 0.870 120.603 119.800 -0.111 0.000 2.084 224 Q HA -0.174 4.185 4.340 0.031 0.000 0.202 224 Q C 2.074 177.996 176.000 -0.130 0.000 0.978 224 Q CA 1.484 57.227 55.803 -0.101 0.000 0.844 224 Q CB 0.105 28.787 28.738 -0.095 0.000 0.898 224 Q HN 0.254 nan 8.270 nan 0.000 0.426 225 R N -0.274 120.069 120.500 -0.262 0.000 2.083 225 R HA -0.154 4.205 4.340 0.031 0.000 0.237 225 R C 2.332 178.523 176.300 -0.181 0.000 1.137 225 R CA 1.319 57.173 56.100 -0.410 0.000 0.951 225 R CB -0.420 29.380 30.300 -0.834 0.000 0.851 225 R HN 0.308 nan 8.270 nan 0.000 0.434 226 A N 1.473 124.189 122.820 -0.173 0.000 1.908 226 A HA -0.231 4.107 4.320 0.031 0.000 0.218 226 A C 2.061 179.619 177.584 -0.044 0.000 1.181 226 A CA 1.636 53.602 52.037 -0.117 0.000 0.627 226 A CB -0.459 18.472 19.000 -0.116 0.000 0.818 226 A HN 0.264 nan 8.150 nan 0.000 0.445 227 K N -0.099 120.279 120.400 -0.037 0.000 2.097 227 K HA -0.173 4.165 4.320 0.031 0.000 0.206 227 K C 1.745 178.357 176.600 0.020 0.000 1.049 227 K CA 1.656 57.939 56.287 -0.005 0.000 0.933 227 K CB -0.183 32.304 32.500 -0.021 0.000 0.717 227 K HN 0.641 nan 8.250 nan 0.000 0.442 228 E N 0.067 120.283 120.200 0.027 0.000 2.107 228 E HA -0.142 4.227 4.350 0.031 0.000 0.191 228 E C 2.217 178.855 176.600 0.064 0.000 0.982 228 E CA 1.112 57.547 56.400 0.058 0.000 0.809 228 E CB -0.058 29.716 29.700 0.123 0.000 0.756 228 E HN 0.380 nan 8.360 nan 0.000 0.459 229 C N 0.509 119.850 119.300 0.069 0.000 2.436 229 C HA -0.112 4.366 4.460 0.031 0.000 0.277 229 C C 2.976 178.102 174.990 0.227 0.000 1.241 229 C CA 0.877 59.944 59.018 0.081 0.000 1.721 229 C CB -0.801 26.898 27.740 -0.068 0.000 2.043 229 C HN 0.397 nan 8.230 nan 0.000 0.472 230 S N -0.032 115.800 115.700 0.221 0.000 2.359 230 S HA -0.283 4.205 4.470 0.031 0.000 0.224 230 S C 1.877 176.544 174.600 0.112 0.000 1.035 230 S CA 1.660 59.995 58.200 0.226 0.000 1.018 230 S CB -0.506 62.784 63.200 0.151 0.000 0.876 230 S HN 0.717 nan 8.310 nan 0.000 0.448 231 Q N 0.630 120.478 119.800 0.080 0.000 2.050 231 Q HA -0.109 4.249 4.340 0.031 0.000 0.202 231 Q C 2.301 178.339 176.000 0.065 0.000 0.980 231 Q CA 1.395 57.231 55.803 0.055 0.000 0.840 231 Q CB -0.329 28.432 28.738 0.038 0.000 0.898 231 Q HN 0.577 nan 8.270 nan 0.000 0.424 232 A N 0.519 123.386 122.820 0.079 0.000 1.933 232 A HA -0.183 4.156 4.320 0.031 0.000 0.218 232 A C 1.955 179.584 177.584 0.076 0.000 1.175 232 A CA 1.271 53.355 52.037 0.079 0.000 0.628 232 A CB -0.723 18.320 19.000 0.071 0.000 0.814 232 A HN 0.475 nan 8.150 nan 0.000 0.444 233 L N 0.302 121.581 121.223 0.094 0.000 2.012 233 L HA -0.136 4.223 4.340 0.031 0.000 0.210 233 L C 2.523 179.377 176.870 -0.027 0.000 1.073 233 L CA 2.753 57.602 54.840 0.016 0.000 0.748 233 L CB -0.792 41.205 42.059 -0.103 0.000 0.891 233 L HN 0.313 nan 8.230 nan 0.000 0.431 234 S N -0.347 115.347 115.700 -0.010 0.000 2.382 234 S HA -0.181 4.307 4.470 0.031 0.000 0.228 234 S C 1.826 176.430 174.600 0.007 0.000 1.027 234 S CA 1.368 59.561 58.200 -0.013 0.000 0.991 234 S CB -0.698 62.504 63.200 0.004 0.000 0.823 234 S HN 0.433 nan 8.310 nan 0.000 0.469 235 L N 2.080 123.327 121.223 0.039 0.000 1.971 235 L HA -0.115 4.244 4.340 0.031 0.000 0.215 235 L C 1.998 178.876 176.870 0.013 0.000 1.072 235 L CA 1.737 56.609 54.840 0.054 0.000 0.758 235 L CB -0.775 41.343 42.059 0.098 0.000 0.889 235 L HN 0.268 nan 8.230 nan 0.000 0.433 236 I N -1.192 119.383 120.570 0.008 0.000 2.226 236 I HA -0.333 3.856 4.170 0.031 0.000 0.245 236 I C 2.406 178.494 176.117 -0.047 0.000 1.100 236 I CA 1.250 62.545 61.300 -0.009 0.000 1.374 236 I CB -0.340 37.664 38.000 0.007 0.000 1.057 236 I HN 0.272 nan 8.210 nan 0.000 0.413 237 L N 0.087 121.265 121.223 -0.074 0.000 2.046 237 L HA -0.228 4.131 4.340 0.031 0.000 0.208 237 L C 2.166 178.951 176.870 -0.142 0.000 1.077 237 L CA 1.243 55.996 54.840 -0.145 0.000 0.747 237 L CB -0.768 41.199 42.059 -0.154 0.000 0.896 237 L HN 0.269 nan 8.230 nan 0.000 0.432 238 D N 0.451 120.814 120.400 -0.062 0.000 2.092 238 D HA -0.179 4.480 4.640 0.031 0.000 0.193 238 D C 2.245 178.536 176.300 -0.015 0.000 0.994 238 D CA 1.310 55.300 54.000 -0.016 0.000 0.828 238 D CB -0.220 40.582 40.800 0.002 0.000 0.963 238 D HN 0.273 nan 8.370 nan 0.000 0.450 239 I N 0.808 121.355 120.570 -0.039 0.000 2.163 239 I HA -0.298 3.890 4.170 0.031 0.000 0.243 239 I C 2.136 178.242 176.117 -0.017 0.000 1.085 239 I CA 1.406 62.681 61.300 -0.042 0.000 1.347 239 I CB -0.354 37.617 38.000 -0.048 0.000 1.044 239 I HN -0.047 nan 8.210 nan 0.000 0.408 240 D N 0.396 120.775 120.400 -0.036 0.000 2.172 240 D HA -0.259 4.400 4.640 0.031 0.000 0.196 240 D C 1.476 177.827 176.300 0.085 0.000 0.999 240 D CA 1.600 55.580 54.000 -0.033 0.000 0.856 240 D CB -0.134 40.579 40.800 -0.144 0.000 0.934 240 D HN 0.493 nan 8.370 nan 0.000 0.453 241 H N -2.001 117.053 119.070 -0.028 0.000 2.539 241 H HA 0.354 4.928 4.556 0.029 0.000 0.293 241 H C 1.149 176.458 175.328 -0.032 0.000 1.156 241 H CA -0.215 55.816 56.048 -0.028 0.000 1.012 241 H CB 0.346 30.093 29.762 -0.025 0.000 1.600 241 H HN 0.257 nan 8.280 nan 0.000 0.538 242 G N 1.734 110.577 108.800 0.073 0.000 2.175 242 G HA2 -0.364 3.614 3.960 0.031 0.000 0.265 242 G HA3 -0.364 3.614 3.960 0.031 0.000 0.265 242 G C 0.488 175.384 174.900 -0.008 0.000 0.979 242 G CA 0.259 45.367 45.100 0.013 0.000 0.663 242 G HN 0.475 nan 8.290 nan 0.000 0.533 243 K N 1.595 121.993 120.400 -0.004 0.000 2.447 243 K HA 0.257 4.596 4.320 0.031 0.000 0.281 243 K C -1.909 174.644 176.600 -0.077 0.000 1.031 243 K CA -0.989 55.280 56.287 -0.030 0.000 1.019 243 K CB 0.614 33.100 32.500 -0.024 0.000 0.918 243 K HN 0.151 nan 8.250 nan 0.000 0.476 244 P HA 0.106 nan 4.420 nan 0.000 0.281 244 P C -1.073 176.104 177.300 -0.205 0.000 1.252 244 P CA -0.388 62.648 63.100 -0.107 0.000 0.778 244 P CB 1.140 32.801 31.700 -0.064 0.000 0.895 245 V N 4.384 124.123 119.914 -0.291 0.000 2.525 245 V HA 0.289 4.427 4.120 0.031 0.000 0.299 245 V C 0.218 176.076 176.094 -0.393 0.000 1.034 245 V CA -0.686 61.242 62.300 -0.620 0.000 0.863 245 V CB 2.010 33.393 31.823 -0.733 0.000 0.999 245 V HN 0.474 nan 8.190 nan 0.000 0.423 246 K N 4.265 124.494 120.400 -0.286 0.000 2.264 246 K HA 0.309 4.647 4.320 0.031 0.000 0.277 246 K C 0.187 176.851 176.600 0.106 0.000 1.067 246 K CA -0.472 55.800 56.287 -0.024 0.000 0.900 246 K CB 0.485 33.035 32.500 0.084 0.000 1.124 246 K HN 0.679 nan 8.250 nan 0.000 0.469 247 N N 3.568 122.307 118.700 0.064 0.000 2.447 247 N HA -0.034 4.725 4.740 0.031 0.000 0.263 247 N C 0.650 176.260 175.510 0.168 0.000 1.226 247 N CA 0.325 53.461 53.050 0.143 0.000 0.906 247 N CB 1.267 39.807 38.487 0.089 0.000 1.060 247 N HN 0.706 nan 8.380 nan 0.000 0.468 248 A N 4.722 127.676 122.820 0.223 0.000 2.076 248 A HA -0.024 4.315 4.320 0.031 0.000 0.220 248 A C 0.961 178.560 177.584 0.025 0.000 1.160 248 A CA 0.871 52.975 52.037 0.112 0.000 0.653 248 A CB -0.277 18.842 19.000 0.199 0.000 0.801 248 A HN 0.668 nan 8.150 nan 0.000 0.455 249 L N -0.470 120.823 121.223 0.116 0.000 2.360 249 L HA 0.388 4.747 4.340 0.031 0.000 0.271 249 L C -0.563 176.361 176.870 0.090 0.000 1.057 249 L CA -0.849 54.070 54.840 0.132 0.000 0.803 249 L CB 1.127 43.325 42.059 0.231 0.000 1.207 249 L HN 0.047 nan 8.230 nan 0.000 0.445 250 D N 3.188 123.638 120.400 0.084 0.000 2.443 250 D HA 0.549 5.207 4.640 0.031 0.000 0.221 250 D C -1.016 175.338 176.300 0.091 0.000 1.097 250 D CA -0.012 54.026 54.000 0.062 0.000 0.865 250 D CB 0.492 41.314 40.800 0.036 0.000 1.034 250 D HN 0.293 nan 8.370 nan 0.000 0.511 251 L N 2.809 124.077 121.223 0.074 0.000 2.393 251 L HA 0.389 4.748 4.340 0.031 0.000 0.260 251 L C 0.633 177.525 176.870 0.037 0.000 1.002 251 L CA -1.095 53.782 54.840 0.062 0.000 0.818 251 L CB 2.016 44.087 42.059 0.020 0.000 1.369 251 L HN 0.009 nan 8.230 nan 0.000 0.412 252 K N 1.216 121.628 120.400 0.020 0.000 2.836 252 K HA 0.179 4.517 4.320 0.031 0.000 0.236 252 K C -0.898 175.715 176.600 0.022 0.000 1.015 252 K CA 0.263 56.559 56.287 0.015 0.000 1.194 252 K CB -0.565 31.950 32.500 0.026 0.000 1.002 252 K HN 0.271 nan 8.250 nan 0.000 0.479 253 F N 0.304 120.173 119.950 -0.135 0.000 2.467 253 F HA 0.259 4.803 4.527 0.029 0.000 0.336 253 F C -0.579 175.149 175.800 -0.121 0.000 1.123 253 F CA -1.582 56.330 58.000 -0.147 0.000 0.964 253 F CB 1.120 39.995 39.000 -0.209 0.000 1.136 253 F HN -0.084 nan 8.300 nan 0.000 0.447 254 D N 6.286 126.356 120.400 -0.550 0.000 2.347 254 D HA 0.153 4.812 4.640 0.031 0.000 0.235 254 D C 1.013 177.086 176.300 -0.378 0.000 1.149 254 D CA -0.244 53.551 54.000 -0.340 0.000 0.850 254 D CB 0.987 41.609 40.800 -0.296 0.000 1.061 254 D HN 0.489 nan 8.370 nan 0.000 0.487 255 M N 2.278 121.827 119.600 -0.084 0.000 2.446 255 M HA -0.084 4.414 4.480 0.031 0.000 0.263 255 M C 1.460 177.723 176.300 -0.061 0.000 1.066 255 M CA 0.946 56.259 55.300 0.021 0.000 1.087 255 M CB -0.500 32.111 32.600 0.020 0.000 1.406 255 M HN 0.597 nan 8.290 nan 0.000 0.459 256 E N 0.163 120.291 120.200 -0.119 0.000 2.153 256 E HA -0.220 4.149 4.350 0.031 0.000 0.194 256 E C 1.858 178.390 176.600 -0.113 0.000 0.988 256 E CA 0.960 57.296 56.400 -0.106 0.000 0.811 256 E CB -0.072 29.564 29.700 -0.107 0.000 0.746 256 E HN 0.638 nan 8.360 nan 0.000 0.466 257 Q N 0.157 119.842 119.800 -0.192 0.000 2.248 257 Q HA -0.176 4.182 4.340 0.031 0.000 0.208 257 Q C 2.091 178.053 176.000 -0.065 0.000 0.984 257 Q CA 0.953 56.654 55.803 -0.170 0.000 0.875 257 Q CB -0.215 28.328 28.738 -0.325 0.000 0.910 257 Q HN 0.329 nan 8.270 nan 0.000 0.433 258 L N 0.725 121.931 121.223 -0.028 0.000 2.551 258 L HA -0.020 4.339 4.340 0.031 0.000 0.228 258 L C 1.065 177.943 176.870 0.013 0.000 1.153 258 L CA 0.175 55.029 54.840 0.023 0.000 0.851 258 L CB -0.176 41.906 42.059 0.039 0.000 0.959 258 L HN 0.079 nan 8.230 nan 0.000 0.451 259 K N 1.457 121.854 120.400 -0.005 0.000 2.484 259 K HA -0.110 4.229 4.320 0.031 0.000 0.280 259 K C -0.039 176.573 176.600 0.020 0.000 1.013 259 K CA 0.231 56.524 56.287 0.009 0.000 1.029 259 K CB 0.240 32.735 32.500 -0.007 0.000 0.902 259 K HN 0.147 nan 8.250 nan 0.000 0.481 260 D N 2.249 122.677 120.400 0.047 0.000 2.811 260 D HA -0.161 4.497 4.640 0.031 0.000 0.231 260 D C 0.129 176.429 176.300 0.000 0.000 1.157 260 D CA 1.409 55.431 54.000 0.038 0.000 0.716 260 D CB -1.250 39.565 40.800 0.024 0.000 1.077 260 D HN 0.640 nan 8.370 nan 0.000 0.428 261 S N -1.457 114.247 115.700 0.008 0.000 2.559 261 S HA 0.223 4.712 4.470 0.031 0.000 0.226 261 S C 0.584 175.189 174.600 0.008 0.000 1.000 261 S CA -0.487 57.719 58.200 0.010 0.000 0.948 261 S CB 1.030 64.298 63.200 0.113 0.000 0.870 261 S HN 0.193 nan 8.310 nan 0.000 0.497 262 I N 2.856 123.421 120.570 -0.008 0.000 2.404 262 I HA 0.427 4.616 4.170 0.031 0.000 0.293 262 I C -0.581 175.511 176.117 -0.043 0.000 0.992 262 I CA -0.667 60.631 61.300 -0.004 0.000 1.149 262 I CB 1.537 39.521 38.000 -0.026 0.000 1.315 262 I HN 0.144 nan 8.210 nan 0.000 0.446 263 D N 6.287 126.664 120.400 -0.040 0.000 2.365 263 D HA 0.166 4.824 4.640 0.031 0.000 0.237 263 D C 1.013 177.291 176.300 -0.036 0.000 1.190 263 D CA -0.180 53.792 54.000 -0.047 0.000 0.867 263 D CB 0.774 41.539 40.800 -0.058 0.000 1.050 263 D HN 0.413 nan 8.370 nan 0.000 0.491 264 R N 2.225 122.696 120.500 -0.048 0.000 2.276 264 R HA 0.015 4.374 4.340 0.031 0.000 0.203 264 R C 1.097 177.365 176.300 -0.054 0.000 1.017 264 R CA 0.618 56.676 56.100 -0.069 0.000 1.010 264 R CB 0.482 30.727 30.300 -0.093 0.000 0.900 264 R HN 0.509 nan 8.270 nan 0.000 0.469 265 E N 0.454 120.634 120.200 -0.034 0.000 2.474 265 E HA 0.012 4.381 4.350 0.031 0.000 0.194 265 E C -0.033 176.562 176.600 -0.008 0.000 1.041 265 E CA 0.378 56.764 56.400 -0.024 0.000 0.874 265 E CB 0.436 30.125 29.700 -0.018 0.000 0.914 265 E HN 0.117 nan 8.360 nan 0.000 0.498 266 K N 1.652 122.053 120.400 0.002 0.000 2.526 266 K HA 0.370 4.708 4.320 0.031 0.000 0.214 266 K C -0.715 175.939 176.600 0.090 0.000 1.088 266 K CA -0.043 56.267 56.287 0.040 0.000 1.058 266 K CB 0.730 33.238 32.500 0.015 0.000 1.653 266 K HN -0.037 nan 8.250 nan 0.000 0.521 267 I N 1.407 122.031 120.570 0.090 0.000 2.465 267 I HA 0.525 4.713 4.170 0.031 0.000 0.291 267 I C -0.443 175.813 176.117 0.231 0.000 1.014 267 I CA -0.910 60.461 61.300 0.118 0.000 1.093 267 I CB 1.960 39.939 38.000 -0.035 0.000 1.267 267 I HN 0.322 nan 8.210 nan 0.000 0.431 268 A N 5.247 128.256 122.820 0.316 0.000 2.469 268 A HA 0.821 5.159 4.320 0.031 0.000 0.299 268 A C -1.517 176.243 177.584 0.294 0.000 1.098 268 A CA -0.655 51.570 52.037 0.313 0.000 0.737 268 A CB 2.329 21.473 19.000 0.239 0.000 1.312 268 A HN 0.462 nan 8.150 nan 0.000 0.414 269 V N 2.494 122.446 119.914 0.063 0.000 2.540 269 V HA 0.738 4.877 4.120 0.031 0.000 0.302 269 V C -1.032 174.943 176.094 -0.197 0.000 1.035 269 V CA -0.550 61.626 62.300 -0.206 0.000 0.873 269 V CB 0.991 32.365 31.823 -0.748 0.000 0.992 269 V HN 0.707 nan 8.190 nan 0.000 0.428 270 I N 5.665 126.097 120.570 -0.229 0.000 2.785 270 I HA 0.935 5.123 4.170 0.031 0.000 0.302 270 I C 0.352 176.013 176.117 -0.759 0.000 1.069 270 I CA -0.559 60.543 61.300 -0.330 0.000 1.045 270 I CB 2.352 40.300 38.000 -0.087 0.000 1.236 270 I HN 0.819 nan 8.210 nan 0.000 0.429 271 G N 2.157 110.447 108.800 -0.849 0.000 2.576 271 G HA2 0.329 4.308 3.960 0.031 0.000 0.290 271 G HA3 0.329 4.308 3.960 0.031 0.000 0.290 271 G C -2.150 172.326 174.900 -0.708 0.000 1.442 271 G CA -0.424 43.974 45.100 -1.169 0.000 0.792 271 G HN 0.699 nan 8.290 nan 0.000 0.491 275 G N 0.623 109.441 108.800 0.030 0.000 2.442 275 G HA2 -0.196 3.782 3.960 0.031 0.000 0.219 275 G HA3 -0.196 3.782 3.960 0.031 0.000 0.219 275 G C 1.692 176.448 174.900 -0.239 0.000 1.141 275 G CA 1.246 46.206 45.100 -0.234 0.000 0.763 275 G HN 0.514 nan 8.290 nan 0.000 0.554 276 G N 0.990 109.693 108.800 -0.161 0.000 2.418 276 G HA2 0.065 4.043 3.960 0.031 0.000 0.217 276 G HA3 0.065 4.043 3.960 0.031 0.000 0.217 276 G C 2.044 176.899 174.900 -0.075 0.000 1.158 276 G CA 1.472 46.487 45.100 -0.141 0.000 0.771 276 G HN 0.642 nan 8.290 nan 0.000 0.545 277 A N 0.289 123.116 122.820 0.012 0.000 1.930 277 A HA 0.010 4.348 4.320 0.031 0.000 0.217 277 A C 2.508 180.041 177.584 -0.086 0.000 1.175 277 A CA 2.350 54.374 52.037 -0.022 0.000 0.627 277 A CB -0.926 18.069 19.000 -0.008 0.000 0.815 277 A HN 0.283 nan 8.150 nan 0.000 0.443 278 T N -0.051 114.443 114.554 -0.099 0.000 2.699 278 T HA -0.165 4.204 4.350 0.031 0.000 0.268 278 T C 1.859 176.408 174.700 -0.251 0.000 1.036 278 T CA 1.629 63.604 62.100 -0.209 0.000 1.147 278 T CB -0.544 68.142 68.868 -0.303 0.000 0.862 278 T HN 0.171 nan 8.240 nan 0.000 0.446 279 V N 1.223 120.973 119.914 -0.273 0.000 2.278 279 V HA -0.214 3.924 4.120 0.031 0.000 0.251 279 V C 2.331 178.267 176.094 -0.263 0.000 1.062 279 V CA 1.754 63.869 62.300 -0.309 0.000 1.038 279 V CB -0.585 31.052 31.823 -0.309 0.000 0.646 279 V HN 0.499 nan 8.190 nan 0.000 0.447 280 I N -0.770 119.672 120.570 -0.214 0.000 2.233 280 I HA -0.229 3.960 4.170 0.031 0.000 0.243 280 I C 2.596 178.598 176.117 -0.192 0.000 1.093 280 I CA 1.463 62.647 61.300 -0.193 0.000 1.380 280 I CB -0.343 37.559 38.000 -0.163 0.000 1.067 280 I HN 0.304 nan 8.210 nan 0.000 0.413 281 Q N 0.760 120.446 119.800 -0.190 0.000 2.084 281 Q HA -0.171 4.187 4.340 0.031 0.000 0.202 281 Q C 2.100 178.011 176.000 -0.149 0.000 0.978 281 Q CA 2.437 58.138 55.803 -0.170 0.000 0.844 281 Q CB -0.371 28.272 28.738 -0.159 0.000 0.898 281 Q HN 0.403 nan 8.270 nan 0.000 0.426 282 T N 0.853 115.297 114.554 -0.184 0.000 2.737 282 T HA -0.088 4.281 4.350 0.031 0.000 0.265 282 T C 1.744 176.369 174.700 -0.124 0.000 1.038 282 T CA 1.316 63.303 62.100 -0.187 0.000 1.144 282 T CB -0.337 68.304 68.868 -0.380 0.000 0.866 282 T HN 0.221 nan 8.240 nan 0.000 0.434 283 L N 1.674 122.801 121.223 -0.160 0.000 2.043 283 L HA -0.184 4.175 4.340 0.031 0.000 0.212 283 L C 2.956 179.805 176.870 -0.035 0.000 1.075 283 L CA 1.712 56.512 54.840 -0.068 0.000 0.752 283 L CB -0.865 41.135 42.059 -0.098 0.000 0.891 283 L HN 0.423 nan 8.230 nan 0.000 0.432 284 S N -1.156 114.502 115.700 -0.071 0.000 2.399 284 S HA -0.153 4.335 4.470 0.031 0.000 0.231 284 S C 1.746 176.329 174.600 -0.029 0.000 1.022 284 S CA 0.974 59.139 58.200 -0.058 0.000 0.983 284 S CB -0.167 62.979 63.200 -0.091 0.000 0.803 284 S HN 0.408 nan 8.310 nan 0.000 0.480 285 E N 0.860 121.048 120.200 -0.019 0.000 2.340 285 E HA 0.187 4.555 4.350 0.031 0.000 0.194 285 E C -0.358 176.264 176.600 0.037 0.000 0.996 285 E CA 0.356 56.756 56.400 0.001 0.000 0.869 285 E CB 0.122 29.815 29.700 -0.012 0.000 0.835 285 E HN 0.536 nan 8.360 nan 0.000 0.493 286 D N 0.247 120.697 120.400 0.083 0.000 2.358 286 D HA 0.125 4.784 4.640 0.031 0.000 0.253 286 D C 0.081 176.470 176.300 0.150 0.000 1.288 286 D CA -0.250 53.833 54.000 0.139 0.000 0.950 286 D CB 0.952 41.910 40.800 0.264 0.000 1.197 286 D HN -0.345 nan 8.370 nan 0.000 0.550 287 Q N 1.400 121.238 119.800 0.062 0.000 2.515 287 Q HA 0.102 4.460 4.340 0.031 0.000 0.212 287 Q C 1.559 177.565 176.000 0.010 0.000 0.970 287 Q CA 0.682 56.510 55.803 0.041 0.000 0.941 287 Q CB 0.081 28.830 28.738 0.017 0.000 0.998 287 Q HN 0.415 nan 8.270 nan 0.000 0.518 288 R N -0.999 119.471 120.500 -0.051 0.000 2.189 288 R HA 0.001 4.359 4.340 0.031 0.000 0.218 288 R C -0.248 175.929 176.300 -0.206 0.000 1.074 288 R CA 0.282 56.282 56.100 -0.167 0.000 0.991 288 R CB 0.054 30.182 30.300 -0.285 0.000 0.883 288 R HN 0.119 nan 8.270 nan 0.000 0.457 289 F N 0.792 120.740 119.950 -0.003 0.000 2.424 289 F HA 0.174 4.719 4.527 0.030 0.000 0.356 289 F C 1.327 177.129 175.800 0.003 0.000 1.110 289 F CA -0.321 57.681 58.000 0.003 0.000 1.161 289 F CB 0.999 39.992 39.000 -0.011 0.000 1.115 289 F HN -0.336 nan 8.300 nan 0.000 0.507 290 R N 1.850 122.456 120.500 0.176 0.000 2.280 290 R HA 0.190 4.549 4.340 0.031 0.000 0.195 290 R C -0.249 176.106 176.300 0.092 0.000 0.935 290 R CA 0.306 56.467 56.100 0.101 0.000 1.033 290 R CB -0.650 29.696 30.300 0.077 0.000 0.964 290 R HN 0.706 nan 8.270 nan 0.000 0.489 291 C N -4.110 115.269 119.300 0.132 0.000 3.292 291 C HA 0.844 5.322 4.460 0.031 0.000 0.338 291 C C -0.202 174.864 174.990 0.127 0.000 1.323 291 C CA -0.976 58.114 59.018 0.120 0.000 1.232 291 C CB 1.487 29.319 27.740 0.152 0.000 1.517 291 C HN 0.302 nan 8.230 nan 0.000 0.470 292 G N 0.489 109.340 108.800 0.085 0.000 2.563 292 G HA2 0.792 4.770 3.960 0.031 0.000 0.302 292 G HA3 0.792 4.770 3.960 0.031 0.000 0.302 292 G C -1.554 173.283 174.900 -0.105 0.000 1.301 292 G CA -0.802 44.269 45.100 -0.048 0.000 0.965 292 G HN 1.006 nan 8.290 nan 0.000 0.480 293 I N 1.346 121.809 120.570 -0.177 0.000 2.439 293 I HA 0.503 4.692 4.170 0.031 0.000 0.285 293 I C 0.184 176.089 176.117 -0.354 0.000 1.021 293 I CA -0.864 60.263 61.300 -0.288 0.000 1.091 293 I CB 2.050 39.937 38.000 -0.189 0.000 1.242 293 I HN 0.559 nan 8.210 nan 0.000 0.439 294 A N 7.985 130.556 122.820 -0.416 0.000 2.271 294 A HA 0.753 5.092 4.320 0.031 0.000 0.317 294 A C -0.597 176.788 177.584 -0.332 0.000 1.245 294 A CA -0.441 51.394 52.037 -0.337 0.000 0.857 294 A CB 0.558 19.409 19.000 -0.248 0.000 1.175 294 A HN 0.733 nan 8.150 nan 0.000 0.512 295 L N 2.582 123.565 121.223 -0.401 0.000 2.264 295 L HA 0.278 4.636 4.340 0.031 0.000 0.287 295 L C -0.258 176.294 176.870 -0.529 0.000 1.039 295 L CA -0.525 53.907 54.840 -0.680 0.000 0.829 295 L CB 0.626 42.203 42.059 -0.803 0.000 1.211 295 L HN 0.785 nan 8.230 nan 0.000 0.427 296 D N 3.029 123.204 120.400 -0.375 0.000 2.697 296 D HA -0.181 4.477 4.640 0.031 0.000 0.235 296 D C 0.564 176.844 176.300 -0.033 0.000 1.167 296 D CA 0.904 54.847 54.000 -0.094 0.000 0.656 296 D CB -0.097 40.662 40.800 -0.068 0.000 1.025 296 D HN 0.691 nan 8.370 nan 0.000 0.419 297 A N 0.350 123.203 122.820 0.055 0.000 2.587 297 A HA 0.191 4.530 4.320 0.031 0.000 0.233 297 A C 0.261 178.018 177.584 0.288 0.000 1.049 297 A CA 0.426 52.544 52.037 0.135 0.000 0.754 297 A CB 0.167 19.288 19.000 0.202 0.000 0.977 297 A HN 0.464 nan 8.150 nan 0.000 0.509 298 W N 4.684 126.040 121.300 0.094 0.000 2.278 298 W HA 0.495 5.173 4.660 0.030 0.000 0.317 298 W C 0.281 176.866 176.519 0.110 0.000 1.030 298 W CA -1.242 56.197 57.345 0.157 0.000 1.334 298 W CB 0.738 30.288 29.460 0.150 0.000 1.215 298 W HN 0.647 nan 8.180 nan 0.000 0.405 299 M N 5.129 124.682 119.600 -0.078 0.000 2.492 299 M HA -0.071 4.427 4.480 0.031 0.000 0.262 299 M C 1.735 177.858 176.300 -0.295 0.000 1.090 299 M CA 0.607 55.831 55.300 -0.127 0.000 1.110 299 M CB -1.510 31.097 32.600 0.012 0.000 1.407 299 M HN 0.633 nan 8.290 nan 0.000 0.470 300 F N 3.034 122.536 119.950 -0.747 0.000 2.087 300 F HA -0.174 4.372 4.527 0.031 0.000 0.299 300 F C -0.779 174.657 175.800 -0.607 0.000 1.100 300 F CA 2.069 59.672 58.000 -0.662 0.000 1.226 300 F CB -1.641 36.959 39.000 -0.668 0.000 0.983 300 F HN 0.146 nan 8.300 nan 0.000 0.479 301 P HA -0.094 nan 4.420 nan 0.000 0.225 301 P C -0.009 177.040 177.300 -0.418 0.000 1.148 301 P CA 0.948 63.662 63.100 -0.644 0.000 0.779 301 P CB -0.145 31.286 31.700 -0.447 0.000 0.780 302 L N -0.251 120.769 121.223 -0.339 0.000 2.367 302 L HA 0.272 4.631 4.340 0.031 0.000 0.275 302 L C 1.381 178.142 176.870 -0.181 0.000 1.129 302 L CA -0.646 54.050 54.840 -0.240 0.000 0.839 302 L CB 0.199 42.098 42.059 -0.266 0.000 1.133 302 L HN -0.020 nan 8.230 nan 0.000 0.453 303 G N 1.488 110.194 108.800 -0.156 0.000 2.594 303 G HA2 0.047 4.026 3.960 0.031 0.000 0.243 303 G HA3 0.047 4.026 3.960 0.031 0.000 0.243 303 G C 0.229 175.141 174.900 0.020 0.000 1.229 303 G CA -0.392 44.660 45.100 -0.080 0.000 0.843 303 G HN 0.817 nan 8.290 nan 0.000 0.578 304 D N -0.271 120.180 120.400 0.085 0.000 2.218 304 D HA -0.100 4.559 4.640 0.031 0.000 0.204 304 D C 2.380 178.799 176.300 0.198 0.000 0.976 304 D CA 1.263 55.385 54.000 0.203 0.000 0.853 304 D CB 0.259 41.110 40.800 0.085 0.000 0.939 304 D HN 0.611 nan 8.370 nan 0.000 0.481 305 E N 1.224 121.463 120.200 0.065 0.000 2.153 305 E HA -0.147 4.222 4.350 0.031 0.000 0.194 305 E C 1.954 178.549 176.600 -0.008 0.000 0.988 305 E CA 0.849 57.268 56.400 0.032 0.000 0.811 305 E CB -0.636 29.064 29.700 -0.001 0.000 0.746 305 E HN 0.252 nan 8.360 nan 0.000 0.466 306 V N 0.334 120.176 119.914 -0.121 0.000 2.594 306 V HA -0.231 3.907 4.120 0.031 0.000 0.253 306 V C 2.014 177.975 176.094 -0.221 0.000 1.069 306 V CA 1.629 63.789 62.300 -0.234 0.000 1.082 306 V CB -1.217 30.370 31.823 -0.393 0.000 0.680 306 V HN 0.106 nan 8.190 nan 0.000 0.469 307 Y N 1.476 121.769 120.300 -0.011 0.000 2.421 307 Y HA -0.105 4.464 4.550 0.032 0.000 0.292 307 Y C 2.551 178.460 175.900 0.014 0.000 1.136 307 Y CA 1.255 59.360 58.100 0.008 0.000 1.255 307 Y CB -0.243 38.223 38.460 0.010 0.000 0.991 307 Y HN 0.452 nan 8.280 nan 0.000 0.552 308 S N -1.227 114.544 115.700 0.118 0.000 2.578 308 S HA 0.228 4.717 4.470 0.031 0.000 0.231 308 S C 0.986 175.606 174.600 0.034 0.000 0.994 308 S CA -0.525 57.722 58.200 0.078 0.000 0.956 308 S CB 0.115 63.357 63.200 0.070 0.000 0.870 308 S HN 0.303 nan 8.310 nan 0.000 0.494 309 R N 0.886 121.390 120.500 0.007 0.000 2.633 309 R HA 0.457 4.815 4.340 0.031 0.000 0.348 309 R C -0.939 175.346 176.300 -0.026 0.000 1.100 309 R CA -0.047 56.046 56.100 -0.012 0.000 1.068 309 R CB 0.206 30.490 30.300 -0.028 0.000 1.351 309 R HN 0.409 nan 8.270 nan 0.000 0.575 310 I N 1.008 121.566 120.570 -0.021 0.000 2.460 310 I HA 0.250 4.439 4.170 0.031 0.000 0.277 310 I C -1.886 174.218 176.117 -0.023 0.000 1.057 310 I CA -2.124 59.157 61.300 -0.033 0.000 1.179 310 I CB 1.888 39.856 38.000 -0.052 0.000 1.329 310 I HN -0.177 nan 8.210 nan 0.000 0.478 311 P HA -0.058 nan 4.420 nan 0.000 0.221 311 P C -0.004 177.280 177.300 -0.026 0.000 1.150 311 P CA 0.927 64.018 63.100 -0.014 0.000 0.800 311 P CB 0.210 31.906 31.700 -0.005 0.000 0.787 312 Q N 0.119 119.901 119.800 -0.030 0.000 2.306 312 Q HA 0.277 4.635 4.340 0.031 0.000 0.241 312 Q C -2.272 173.680 176.000 -0.080 0.000 0.948 312 Q CA -2.001 53.778 55.803 -0.040 0.000 0.886 312 Q CB -0.924 27.808 28.738 -0.010 0.000 1.227 312 Q HN 0.032 nan 8.270 nan 0.000 0.457 313 P HA -0.023 nan 4.420 nan 0.000 0.264 313 P C -1.349 175.955 177.300 0.006 0.000 1.183 313 P CA 0.013 62.993 63.100 -0.200 0.000 0.763 313 P CB 0.387 31.642 31.700 -0.742 0.000 0.807 314 L N 5.271 126.487 121.223 -0.011 0.000 2.410 314 L HA 0.666 5.025 4.340 0.031 0.000 0.270 314 L C -1.751 174.918 176.870 -0.335 0.000 0.983 314 L CA -0.787 53.926 54.840 -0.210 0.000 0.822 314 L CB 1.301 43.134 42.059 -0.376 0.000 1.285 314 L HN 0.119 nan 8.230 nan 0.000 0.409 315 F N 5.330 124.777 119.950 -0.838 0.000 2.477 315 F HA 0.585 5.131 4.527 0.031 0.000 0.335 315 F C -1.468 173.946 175.800 -0.642 0.000 1.130 315 F CA -1.613 55.831 58.000 -0.926 0.000 0.948 315 F CB 1.183 39.183 39.000 -1.666 0.000 1.154 315 F HN 0.286 nan 8.300 nan 0.000 0.439 316 F N 6.898 126.794 119.950 -0.089 0.000 2.385 316 F HA 0.504 5.050 4.527 0.031 0.000 0.360 316 F C -0.032 175.508 175.800 -0.434 0.000 1.122 316 F CA -0.596 57.274 58.000 -0.217 0.000 1.090 316 F CB 1.024 40.018 39.000 -0.010 0.000 1.150 316 F HN 0.192 nan 8.300 nan 0.000 0.472 317 I N 4.471 124.822 120.570 -0.365 0.000 2.382 317 I HA 0.326 4.515 4.170 0.031 0.000 0.285 317 I C -0.651 175.427 176.117 -0.065 0.000 1.007 317 I CA -0.665 60.443 61.300 -0.319 0.000 1.142 317 I CB 1.058 38.792 38.000 -0.443 0.000 1.289 317 I HN 0.480 nan 8.210 nan 0.000 0.453 318 N N 3.423 122.187 118.700 0.106 0.000 2.443 318 N HA 0.465 5.223 4.740 0.031 0.000 0.293 318 N C -0.527 175.174 175.510 0.320 0.000 1.159 318 N CA -0.559 52.614 53.050 0.205 0.000 0.904 318 N CB 2.093 40.675 38.487 0.158 0.000 1.214 318 N HN 0.594 nan 8.380 nan 0.000 0.513 319 S N -1.271 114.658 115.700 0.382 0.000 2.578 319 S HA 0.257 4.745 4.470 0.031 0.000 0.283 319 S C 0.976 175.664 174.600 0.147 0.000 1.195 319 S CA -0.672 57.674 58.200 0.242 0.000 1.050 319 S CB 2.125 65.501 63.200 0.294 0.000 1.012 319 S HN 0.630 nan 8.310 nan 0.000 0.511 320 E N 0.792 120.956 120.200 -0.060 0.000 2.086 320 E HA -0.223 4.146 4.350 0.031 0.000 0.200 320 E C 0.334 177.024 176.600 0.151 0.000 1.012 320 E CA 1.721 58.069 56.400 -0.087 0.000 0.812 320 E CB -0.162 29.288 29.700 -0.416 0.000 0.743 320 E HN 0.868 nan 8.360 nan 0.000 0.453 321 Y N -1.623 118.769 120.300 0.153 0.000 2.468 321 Y HA 0.101 4.670 4.550 0.031 0.000 0.268 321 Y C 1.111 177.124 175.900 0.190 0.000 1.177 321 Y CA -0.256 57.923 58.100 0.132 0.000 1.265 321 Y CB -0.199 38.312 38.460 0.084 0.000 1.103 321 Y HN 0.157 nan 8.280 nan 0.000 0.522 322 F N -0.259 119.827 119.950 0.228 0.000 2.694 322 F HA 0.286 4.832 4.527 0.031 0.000 0.292 322 F C 0.856 176.775 175.800 0.199 0.000 1.121 322 F CA -0.026 58.070 58.000 0.161 0.000 1.352 322 F CB 0.332 39.417 39.000 0.142 0.000 1.107 322 F HN -0.271 nan 8.300 nan 0.000 0.597 323 Q N 1.623 121.526 119.800 0.171 0.000 2.354 323 Q HA 0.210 4.569 4.340 0.031 0.000 0.244 323 Q C -1.228 174.790 176.000 0.030 0.000 0.969 323 Q CA 0.008 55.830 55.803 0.032 0.000 0.885 323 Q CB 1.150 29.953 28.738 0.108 0.000 1.241 323 Q HN 0.542 nan 8.270 nan 0.000 0.461 324 Y N -2.164 118.034 120.300 -0.170 0.000 2.562 324 Y HA 0.413 4.981 4.550 0.031 0.000 0.345 324 Y C -2.313 173.537 175.900 -0.083 0.000 1.045 324 Y CA -2.577 55.444 58.100 -0.132 0.000 1.028 324 Y CB 0.864 39.215 38.460 -0.182 0.000 1.297 324 Y HN 0.306 nan 8.280 nan 0.000 0.463 325 P HA -0.216 nan 4.420 nan 0.000 0.216 325 P C 1.447 178.697 177.300 -0.083 0.000 1.153 325 P CA 3.009 66.080 63.100 -0.049 0.000 0.858 325 P CB -0.005 31.692 31.700 -0.004 0.000 0.789 326 A N -0.981 121.837 122.820 -0.003 0.000 2.070 326 A HA -0.217 4.121 4.320 0.031 0.000 0.220 326 A C 2.256 179.761 177.584 -0.132 0.000 1.159 326 A CA 1.576 53.614 52.037 0.002 0.000 0.656 326 A CB -1.368 17.732 19.000 0.166 0.000 0.800 326 A HN 0.222 nan 8.150 nan 0.000 0.453 327 N N -0.422 118.015 118.700 -0.438 0.000 2.278 327 N HA -0.046 4.713 4.740 0.031 0.000 0.181 327 N C 1.571 176.902 175.510 -0.299 0.000 1.023 327 N CA 0.819 53.583 53.050 -0.478 0.000 0.862 327 N CB -0.001 37.880 38.487 -1.009 0.000 1.003 327 N HN 0.276 nan 8.380 nan 0.000 0.431 328 I N 2.392 122.781 120.570 -0.301 0.000 2.208 328 I HA -0.233 3.955 4.170 0.031 0.000 0.245 328 I C 2.467 178.459 176.117 -0.209 0.000 1.097 328 I CA 0.773 61.932 61.300 -0.235 0.000 1.363 328 I CB -1.020 36.869 38.000 -0.185 0.000 1.051 328 I HN 0.293 nan 8.210 nan 0.000 0.413 329 I N 1.075 121.541 120.570 -0.174 0.000 2.286 329 I HA -0.309 3.880 4.170 0.031 0.000 0.248 329 I C 2.323 178.335 176.117 -0.175 0.000 1.115 329 I CA 1.518 62.724 61.300 -0.156 0.000 1.392 329 I CB -0.122 37.804 38.000 -0.124 0.000 1.065 329 I HN 0.271 nan 8.210 nan 0.000 0.418 330 K N 0.059 120.357 120.400 -0.171 0.000 2.097 330 K HA -0.125 4.213 4.320 0.031 0.000 0.205 330 K C 2.110 178.678 176.600 -0.053 0.000 1.050 330 K CA 1.338 57.522 56.287 -0.172 0.000 0.938 330 K CB -0.105 32.361 32.500 -0.058 0.000 0.718 330 K HN 0.309 nan 8.250 nan 0.000 0.442 331 M N 0.886 120.398 119.600 -0.147 0.000 2.106 331 M HA -0.228 4.270 4.480 0.031 0.000 0.259 331 M C 1.844 178.087 176.300 -0.095 0.000 1.068 331 M CA 1.764 56.854 55.300 -0.350 0.000 1.100 331 M CB -0.344 31.767 32.600 -0.816 0.000 1.351 331 M HN 0.034 nan 8.290 nan 0.000 0.404 332 K N 0.241 120.572 120.400 -0.114 0.000 2.288 332 K HA -0.090 4.248 4.320 0.031 0.000 0.201 332 K C 1.156 177.800 176.600 0.074 0.000 1.048 332 K CA 0.651 56.894 56.287 -0.074 0.000 0.956 332 K CB -0.083 32.282 32.500 -0.225 0.000 0.746 332 K HN 0.185 nan 8.250 nan 0.000 0.461 333 K N 0.702 121.109 120.400 0.011 0.000 2.758 333 K HA 0.077 4.416 4.320 0.031 0.000 0.250 333 K C -0.475 176.254 176.600 0.215 0.000 1.268 333 K CA -0.144 56.135 56.287 -0.013 0.000 1.228 333 K CB 0.030 32.351 32.500 -0.299 0.000 1.715 333 K HN 0.069 nan 8.250 nan 0.000 0.334 334 C N 0.682 120.179 119.300 0.329 0.000 4.717 334 C HA 0.156 4.634 4.460 0.031 0.000 0.495 334 C C -0.460 174.679 174.990 0.249 0.000 1.530 334 C CA -0.601 58.623 59.018 0.343 0.000 2.309 334 C CB -0.415 27.593 27.740 0.447 0.000 3.351 334 C HN 0.577 nan 8.230 nan 0.000 0.587 335 Y N 2.512 122.891 120.300 0.133 0.000 2.359 335 Y HA 0.479 5.048 4.550 0.031 0.000 0.330 335 Y C 0.681 176.624 175.900 0.072 0.000 1.143 335 Y CA 0.926 59.089 58.100 0.105 0.000 1.318 335 Y CB 0.825 39.334 38.460 0.081 0.000 1.234 335 Y HN 0.219 nan 8.280 nan 0.000 0.522 336 S N 3.750 119.553 115.700 0.172 0.000 2.535 336 S HA 0.397 4.886 4.470 0.031 0.000 0.272 336 S C -2.477 172.177 174.600 0.090 0.000 1.149 336 S CA -1.333 56.937 58.200 0.116 0.000 0.888 336 S CB 1.626 64.873 63.200 0.078 0.000 1.110 336 S HN 0.265 nan 8.310 nan 0.000 0.463 337 P HA 0.014 nan 4.420 nan 0.000 0.219 337 P C 0.199 177.527 177.300 0.047 0.000 1.146 337 P CA 1.072 64.213 63.100 0.068 0.000 0.808 337 P CB -0.013 31.721 31.700 0.058 0.000 0.779 338 D N -0.912 119.511 120.400 0.038 0.000 2.363 338 D HA 0.012 4.671 4.640 0.031 0.000 0.226 338 D C 0.447 176.756 176.300 0.014 0.000 1.020 338 D CA 0.904 54.919 54.000 0.026 0.000 0.892 338 D CB -0.080 40.735 40.800 0.024 0.000 0.900 338 D HN 0.283 nan 8.370 nan 0.000 0.531 339 K N 0.090 120.496 120.400 0.009 0.000 2.385 339 K HA 0.378 4.716 4.320 0.031 0.000 0.248 339 K C -0.574 176.001 176.600 -0.041 0.000 0.955 339 K CA -0.944 55.331 56.287 -0.021 0.000 0.816 339 K CB 2.173 34.655 32.500 -0.030 0.000 1.250 339 K HN -0.264 nan 8.250 nan 0.000 0.434 340 E N 2.101 122.261 120.200 -0.067 0.000 2.089 340 E HA 0.191 4.560 4.350 0.031 0.000 0.284 340 E C -1.289 175.239 176.600 -0.120 0.000 1.023 340 E CA -0.368 55.989 56.400 -0.071 0.000 0.819 340 E CB 0.639 30.298 29.700 -0.069 0.000 1.076 340 E HN 0.272 nan 8.360 nan 0.000 0.396 341 R N 3.379 123.764 120.500 -0.192 0.000 2.575 341 R HA 0.504 4.863 4.340 0.031 0.000 0.293 341 R C -0.803 175.433 176.300 -0.106 0.000 0.983 341 R CA -0.795 55.122 56.100 -0.306 0.000 0.887 341 R CB 1.476 31.240 30.300 -0.893 0.000 1.184 341 R HN 0.293 nan 8.270 nan 0.000 0.445 342 K N 2.526 122.983 120.400 0.095 0.000 2.328 342 K HA 0.543 4.881 4.320 0.031 0.000 0.246 342 K C -0.993 175.935 176.600 0.547 0.000 0.955 342 K CA -0.705 55.737 56.287 0.257 0.000 0.817 342 K CB 2.641 35.143 32.500 0.002 0.000 1.208 342 K HN 0.556 nan 8.250 nan 0.000 0.432 343 M N 3.806 123.728 119.600 0.538 0.000 2.324 343 M HA 0.460 4.958 4.480 0.031 0.000 0.288 343 M C -1.475 175.052 176.300 0.378 0.000 1.097 343 M CA -0.730 54.863 55.300 0.488 0.000 0.928 343 M CB 1.501 34.337 32.600 0.393 0.000 1.648 343 M HN 0.702 nan 8.290 nan 0.000 0.460 344 I N 0.054 120.814 120.570 0.315 0.000 3.002 344 I HA 0.820 5.009 4.170 0.031 0.000 0.310 344 I C -1.162 175.031 176.117 0.125 0.000 1.087 344 I CA -0.565 60.862 61.300 0.212 0.000 1.017 344 I CB 2.724 40.873 38.000 0.247 0.000 1.226 344 I HN 0.553 nan 8.210 nan 0.000 0.443 345 T N 4.069 118.686 114.554 0.104 0.000 2.881 345 T HA 0.552 4.921 4.350 0.031 0.000 0.290 345 T C -0.291 174.438 174.700 0.048 0.000 1.000 345 T CA -0.320 61.830 62.100 0.083 0.000 0.978 345 T CB 1.498 70.409 68.868 0.072 0.000 0.997 345 T HN 0.403 nan 8.240 nan 0.000 0.443 346 I N 3.646 124.230 120.570 0.024 0.000 2.352 346 I HA 0.268 4.457 4.170 0.031 0.000 0.290 346 I C 0.874 176.930 176.117 -0.102 0.000 1.036 346 I CA -0.663 60.612 61.300 -0.041 0.000 1.336 346 I CB 0.566 38.508 38.000 -0.096 0.000 1.407 346 I HN 0.353 nan 8.210 nan 0.000 0.497 347 R N 5.021 125.470 120.500 -0.085 0.000 2.442 347 R HA 0.274 4.632 4.340 0.031 0.000 0.291 347 R C 1.055 177.234 176.300 -0.202 0.000 1.069 347 R CA 0.423 56.452 56.100 -0.119 0.000 1.022 347 R CB 0.305 30.580 30.300 -0.043 0.000 0.976 347 R HN 1.034 nan 8.270 nan 0.000 0.443 348 G N 1.411 109.973 108.800 -0.397 0.000 2.176 348 G HA2 -0.335 3.644 3.960 0.031 0.000 0.253 348 G HA3 -0.335 3.644 3.960 0.031 0.000 0.253 348 G C 0.196 174.782 174.900 -0.523 0.000 0.979 348 G CA 0.385 45.231 45.100 -0.423 0.000 0.641 348 G HN 0.746 nan 8.290 nan 0.000 0.530 349 S N -0.434 114.952 115.700 -0.524 0.000 2.601 349 S HA 0.794 5.283 4.470 0.031 0.000 0.271 349 S C 0.558 174.992 174.600 -0.278 0.000 1.305 349 S CA 0.065 58.055 58.200 -0.349 0.000 1.022 349 S CB 2.316 65.333 63.200 -0.305 0.000 0.940 349 S HN 1.822 nan 8.310 nan 0.000 0.525 350 V N -0.065 119.807 119.914 -0.070 0.000 3.093 350 V HA 0.495 4.634 4.120 0.031 0.000 0.320 350 V C 1.419 177.620 176.094 0.177 0.000 1.093 350 V CA -0.578 61.801 62.300 0.132 0.000 1.016 350 V CB 0.589 32.492 31.823 0.133 0.000 1.096 350 V HN 1.053 nan 8.190 nan 0.000 0.452 351 H N 0.659 119.844 119.070 0.193 0.000 2.431 351 H HA -0.112 4.463 4.556 0.031 0.000 0.297 351 H C 1.883 177.365 175.328 0.257 0.000 1.115 351 H CA 2.720 58.891 56.048 0.205 0.000 1.277 351 H CB 0.226 30.061 29.762 0.122 0.000 1.372 351 H HN 0.722 nan 8.280 nan 0.000 0.516 352 Q N -0.303 119.574 119.800 0.128 0.000 2.425 352 Q HA 0.010 4.369 4.340 0.031 0.000 0.204 352 Q C 1.447 177.354 176.000 -0.155 0.000 0.933 352 Q CA 0.333 56.136 55.803 0.001 0.000 0.939 352 Q CB 0.004 28.761 28.738 0.031 0.000 1.044 352 Q HN 0.604 nan 8.270 nan 0.000 0.513 353 N N -0.245 118.305 118.700 -0.249 0.000 2.364 353 N HA -0.107 4.652 4.740 0.031 0.000 0.183 353 N C 0.772 175.971 175.510 -0.518 0.000 1.022 353 N CA 0.901 53.677 53.050 -0.455 0.000 0.883 353 N CB -0.028 38.125 38.487 -0.556 0.000 0.965 353 N HN 0.142 nan 8.380 nan 0.000 0.438 354 F N 0.160 119.951 119.950 -0.266 0.000 2.664 354 F HA 0.319 4.865 4.527 0.031 0.000 0.296 354 F C 1.245 176.888 175.800 -0.261 0.000 1.125 354 F CA -0.210 57.620 58.000 -0.284 0.000 1.444 354 F CB -0.164 38.554 39.000 -0.469 0.000 1.114 354 F HN -0.098 nan 8.300 nan 0.000 0.576 355 A N -0.220 122.472 122.820 -0.214 0.000 2.282 355 A HA 0.336 4.675 4.320 0.031 0.000 0.319 355 A C 0.779 178.236 177.584 -0.211 0.000 1.121 355 A CA -0.511 51.309 52.037 -0.361 0.000 0.836 355 A CB 0.346 19.090 19.000 -0.427 0.000 1.146 355 A HN 0.066 nan 8.150 nan 0.000 0.494 356 D N 0.279 120.550 120.400 -0.215 0.000 2.263 356 D HA -0.088 4.571 4.640 0.031 0.000 0.208 356 D C 0.976 177.172 176.300 -0.173 0.000 0.971 356 D CA 1.270 55.208 54.000 -0.102 0.000 0.867 356 D CB -0.230 40.516 40.800 -0.091 0.000 0.929 356 D HN 0.555 nan 8.370 nan 0.000 0.492 357 F N 0.530 120.459 119.950 -0.035 0.000 2.494 357 F HA -0.108 4.437 4.527 0.030 0.000 0.298 357 F C 2.470 178.161 175.800 -0.183 0.000 1.106 357 F CA 0.734 58.694 58.000 -0.066 0.000 1.452 357 F CB -0.419 38.561 39.000 -0.034 0.000 1.085 357 F HN -0.093 nan 8.300 nan 0.000 0.569 358 T N -1.324 113.110 114.554 -0.200 0.000 3.035 358 T HA -0.112 4.257 4.350 0.031 0.000 0.268 358 T C 1.166 175.507 174.700 -0.597 0.000 1.109 358 T CA 1.111 62.941 62.100 -0.450 0.000 1.119 358 T CB -0.330 68.130 68.868 -0.680 0.000 0.900 358 T HN 0.163 nan 8.240 nan 0.000 0.503 359 F N -0.309 119.523 119.950 -0.197 0.000 2.661 359 F HA 0.560 5.106 4.527 0.031 0.000 0.306 359 F C 1.781 177.436 175.800 -0.242 0.000 1.094 359 F CA -0.413 57.449 58.000 -0.231 0.000 1.254 359 F CB 0.050 38.856 39.000 -0.323 0.000 1.040 359 F HN 0.131 nan 8.300 nan 0.000 0.562 360 A N -0.461 122.305 122.820 -0.090 0.000 2.147 360 A HA 0.236 4.574 4.320 0.031 0.000 0.211 360 A C 1.180 178.885 177.584 0.201 0.000 1.160 360 A CA 1.146 53.124 52.037 -0.098 0.000 0.781 360 A CB -0.432 18.381 19.000 -0.312 0.000 0.842 360 A HN 0.242 nan 8.150 nan 0.000 0.475 361 T N -4.474 110.175 114.554 0.158 0.000 2.864 361 T HA 0.621 4.990 4.350 0.031 0.000 0.289 361 T C 0.428 175.187 174.700 0.099 0.000 1.082 361 T CA -0.131 62.079 62.100 0.183 0.000 1.009 361 T CB 1.140 70.123 68.868 0.192 0.000 1.234 361 T HN 0.525 nan 8.240 nan 0.000 0.526 362 G N -0.056 108.797 108.800 0.089 0.000 2.616 362 G HA2 0.364 4.342 3.960 0.031 0.000 0.268 362 G HA3 0.364 4.342 3.960 0.031 0.000 0.268 362 G C 0.531 175.462 174.900 0.053 0.000 1.213 362 G CA -0.711 44.424 45.100 0.059 0.000 0.926 362 G HN 0.884 nan 8.290 nan 0.000 0.523 363 K N -0.408 120.017 120.400 0.041 0.000 2.063 363 K HA -0.102 4.237 4.320 0.031 0.000 0.208 363 K C 2.343 178.985 176.600 0.069 0.000 1.048 363 K CA 1.252 57.567 56.287 0.046 0.000 0.928 363 K CB -0.190 32.328 32.500 0.030 0.000 0.713 363 K HN 0.427 nan 8.250 nan 0.000 0.442 364 I N 0.478 121.079 120.570 0.052 0.000 2.277 364 I HA -0.209 3.980 4.170 0.031 0.000 0.243 364 I C 1.787 177.950 176.117 0.077 0.000 1.094 364 I CA 0.672 62.004 61.300 0.053 0.000 1.393 364 I CB -0.158 37.857 38.000 0.024 0.000 1.078 364 I HN 0.051 nan 8.210 nan 0.000 0.417 365 I N 0.889 121.500 120.570 0.068 0.000 2.208 365 I HA -0.213 3.975 4.170 0.031 0.000 0.245 365 I C 2.627 178.795 176.117 0.085 0.000 1.097 365 I CA 1.787 63.133 61.300 0.075 0.000 1.363 365 I CB -2.417 35.632 38.000 0.083 0.000 1.051 365 I HN 0.285 nan 8.210 nan 0.000 0.413 366 G N 0.221 109.072 108.800 0.084 0.000 2.433 366 G HA2 -0.287 3.691 3.960 0.031 0.000 0.216 366 G HA3 -0.287 3.691 3.960 0.031 0.000 0.216 366 G C 1.729 176.666 174.900 0.061 0.000 1.186 366 G CA 0.891 46.028 45.100 0.062 0.000 0.779 366 G HN 0.419 nan 8.290 nan 0.000 0.543 367 H N 0.495 119.571 119.070 0.010 0.000 2.319 367 H HA 0.019 4.593 4.556 0.031 0.000 0.299 367 H C 2.645 177.984 175.328 0.018 0.000 1.092 367 H CA 1.649 57.706 56.048 0.014 0.000 1.302 367 H CB -0.112 29.658 29.762 0.014 0.000 1.373 367 H HN 0.283 nan 8.280 nan 0.000 0.497 368 M N -0.035 119.667 119.600 0.169 0.000 2.279 368 M HA -0.131 4.367 4.480 0.031 0.000 0.264 368 M C 2.155 178.484 176.300 0.048 0.000 1.062 368 M CA 1.009 56.372 55.300 0.104 0.000 1.099 368 M CB 0.043 32.691 32.600 0.080 0.000 1.394 368 M HN 0.196 nan 8.290 nan 0.000 0.426 369 L N -0.749 120.495 121.223 0.036 0.000 2.567 369 L HA 0.034 4.392 4.340 0.031 0.000 0.225 369 L C 0.372 177.241 176.870 -0.002 0.000 1.119 369 L CA 0.102 54.953 54.840 0.018 0.000 0.871 369 L CB 0.058 42.137 42.059 0.034 0.000 1.036 369 L HN 0.209 nan 8.230 nan 0.000 0.459 370 K N -0.790 119.593 120.400 -0.028 0.000 3.251 370 K HA -0.159 4.179 4.320 0.031 0.000 0.282 370 K C 0.627 177.215 176.600 -0.020 0.000 1.201 370 K CA 0.286 56.545 56.287 -0.046 0.000 0.827 370 K CB -1.714 30.780 32.500 -0.010 0.000 1.286 370 K HN 0.197 nan 8.250 nan 0.000 0.503 371 L N -0.725 120.480 121.223 -0.030 0.000 2.416 371 L HA 0.096 4.455 4.340 0.031 0.000 0.216 371 L C 0.544 177.352 176.870 -0.104 0.000 1.098 371 L CA 0.645 55.465 54.840 -0.033 0.000 0.840 371 L CB 0.072 42.134 42.059 0.004 0.000 0.981 371 L HN 0.119 nan 8.230 nan 0.000 0.462 372 K N -0.649 119.684 120.400 -0.113 0.000 2.426 372 K HA 0.542 4.881 4.320 0.031 0.000 0.251 372 K C -0.167 176.329 176.600 -0.173 0.000 0.941 372 K CA -0.508 55.697 56.287 -0.136 0.000 0.808 372 K CB 2.473 34.932 32.500 -0.068 0.000 1.265 372 K HN -0.078 nan 8.250 nan 0.000 0.432 373 G N -0.016 108.717 108.800 -0.112 0.000 2.828 373 G HA2 0.087 4.065 3.960 0.031 0.000 0.244 373 G HA3 0.087 4.065 3.960 0.031 0.000 0.244 373 G C -0.033 174.956 174.900 0.148 0.000 1.365 373 G CA -0.318 44.757 45.100 -0.041 0.000 1.041 373 G HN 0.575 nan 8.290 nan 0.000 0.560 374 D N -0.780 119.775 120.400 0.257 0.000 2.224 374 D HA -0.031 4.627 4.640 0.031 0.000 0.205 374 D C 1.215 177.579 176.300 0.108 0.000 0.965 374 D CA 0.305 54.459 54.000 0.257 0.000 0.852 374 D CB 0.313 41.268 40.800 0.258 0.000 0.947 374 D HN 0.144 nan 8.370 nan 0.000 0.494 375 I N 1.430 122.017 120.570 0.028 0.000 2.696 375 I HA -0.064 4.124 4.170 0.031 0.000 0.284 375 I C 0.267 176.364 176.117 -0.033 0.000 1.129 375 I CA -0.396 60.889 61.300 -0.024 0.000 1.410 375 I CB 0.915 38.865 38.000 -0.083 0.000 1.399 375 I HN -0.215 nan 8.210 nan 0.000 0.579 376 D N 3.767 124.148 120.400 -0.031 0.000 2.455 376 D HA -0.003 4.656 4.640 0.031 0.000 0.241 376 D C 0.825 177.079 176.300 -0.077 0.000 1.138 376 D CA 0.367 54.345 54.000 -0.036 0.000 0.877 376 D CB 1.201 41.994 40.800 -0.012 0.000 1.187 376 D HN 0.482 nan 8.370 nan 0.000 0.451 377 S N 2.527 118.160 115.700 -0.112 0.000 2.383 377 S HA -0.115 4.374 4.470 0.031 0.000 0.227 377 S C 1.606 176.205 174.600 -0.002 0.000 1.026 377 S CA 0.441 58.492 58.200 -0.247 0.000 0.981 377 S CB -0.185 62.645 63.200 -0.618 0.000 0.818 377 S HN 0.564 nan 8.310 nan 0.000 0.472 378 N N 0.935 119.729 118.700 0.156 0.000 2.244 378 N HA -0.049 4.709 4.740 0.031 0.000 0.183 378 N C 1.659 177.186 175.510 0.029 0.000 1.016 378 N CA 1.010 54.154 53.050 0.156 0.000 0.866 378 N CB -0.089 38.458 38.487 0.099 0.000 0.980 378 N HN 0.203 nan 8.380 nan 0.000 0.430 379 V N 1.746 121.656 119.914 -0.007 0.000 2.323 379 V HA -0.151 3.988 4.120 0.031 0.000 0.244 379 V C 2.519 178.572 176.094 -0.068 0.000 1.041 379 V CA 1.632 63.911 62.300 -0.035 0.000 1.025 379 V CB -0.803 31.003 31.823 -0.029 0.000 0.656 379 V HN 0.237 nan 8.190 nan 0.000 0.451 380 A N -0.054 122.705 122.820 -0.102 0.000 1.892 380 A HA -0.264 4.075 4.320 0.031 0.000 0.218 380 A C 2.166 179.652 177.584 -0.164 0.000 1.188 380 A CA 2.431 54.366 52.037 -0.169 0.000 0.631 380 A CB -0.602 18.241 19.000 -0.263 0.000 0.822 380 A HN 0.448 nan 8.150 nan 0.000 0.447 381 I N -0.058 120.453 120.570 -0.099 0.000 2.500 381 I HA -0.124 4.064 4.170 0.031 0.000 0.252 381 I C 1.340 177.402 176.117 -0.092 0.000 1.142 381 I CA 1.410 62.673 61.300 -0.061 0.000 1.451 381 I CB -0.291 37.768 38.000 0.098 0.000 1.093 381 I HN 0.244 nan 8.210 nan 0.000 0.430 382 D N 0.118 120.458 120.400 -0.099 0.000 2.144 382 D HA -0.153 4.506 4.640 0.031 0.000 0.199 382 D C 2.285 178.463 176.300 -0.203 0.000 0.984 382 D CA 1.303 55.206 54.000 -0.162 0.000 0.834 382 D CB -0.215 40.504 40.800 -0.136 0.000 0.955 382 D HN 0.320 nan 8.370 nan 0.000 0.465 383 L N 0.127 121.266 121.223 -0.140 0.000 2.072 383 L HA -0.107 4.251 4.340 0.031 0.000 0.205 383 L C 2.546 179.363 176.870 -0.089 0.000 1.079 383 L CA 0.764 55.536 54.840 -0.114 0.000 0.752 383 L CB -0.356 41.663 42.059 -0.066 0.000 0.906 383 L HN -0.041 nan 8.230 nan 0.000 0.436 384 S N 0.082 115.741 115.700 -0.069 0.000 2.359 384 S HA -0.182 4.307 4.470 0.031 0.000 0.224 384 S C 1.873 176.433 174.600 -0.067 0.000 1.035 384 S CA 1.746 59.942 58.200 -0.006 0.000 1.018 384 S CB -0.183 63.085 63.200 0.113 0.000 0.876 384 S HN 0.428 nan 8.310 nan 0.000 0.448 385 N N 1.016 119.633 118.700 -0.140 0.000 2.142 385 N HA 0.017 4.775 4.740 0.031 0.000 0.186 385 N C 1.712 177.021 175.510 -0.336 0.000 1.023 385 N CA 1.008 53.924 53.050 -0.222 0.000 0.852 385 N CB -0.274 38.065 38.487 -0.247 0.000 0.998 385 N HN 0.474 nan 8.380 nan 0.000 0.424 386 K N 0.625 120.758 120.400 -0.444 0.000 2.062 386 K HA 0.123 4.461 4.320 0.031 0.000 0.205 386 K C 2.048 178.545 176.600 -0.170 0.000 1.051 386 K CA 0.927 56.809 56.287 -0.674 0.000 0.941 386 K CB -0.076 31.742 32.500 -1.137 0.000 0.719 386 K HN 0.086 nan 8.250 nan 0.000 0.440 387 A N 1.136 123.951 122.820 -0.009 0.000 1.908 387 A HA -0.192 4.147 4.320 0.031 0.000 0.218 387 A C 2.199 180.006 177.584 0.372 0.000 1.181 387 A CA 1.996 54.187 52.037 0.257 0.000 0.627 387 A CB -0.613 18.584 19.000 0.328 0.000 0.818 387 A HN 0.175 nan 8.150 nan 0.000 0.445 388 S N -0.155 115.662 115.700 0.194 0.000 2.356 388 S HA -0.117 4.371 4.470 0.031 0.000 0.223 388 S C 1.838 176.526 174.600 0.147 0.000 1.032 388 S CA 1.557 59.867 58.200 0.183 0.000 1.005 388 S CB -0.497 62.694 63.200 -0.016 0.000 0.867 388 S HN 0.505 nan 8.310 nan 0.000 0.449 389 L N 1.287 122.490 121.223 -0.033 0.000 2.017 389 L HA -0.160 4.199 4.340 0.031 0.000 0.208 389 L C 2.806 179.842 176.870 0.276 0.000 1.073 389 L CA 1.271 56.054 54.840 -0.095 0.000 0.745 389 L CB -0.809 40.920 42.059 -0.550 0.000 0.894 389 L HN 0.306 nan 8.230 nan 0.000 0.432 390 A N -0.003 123.044 122.820 0.378 0.000 1.859 390 A HA -0.309 4.030 4.320 0.031 0.000 0.217 390 A C 2.230 179.980 177.584 0.278 0.000 1.198 390 A CA 2.032 54.296 52.037 0.378 0.000 0.629 390 A CB -1.102 18.114 19.000 0.360 0.000 0.830 390 A HN 0.382 nan 8.150 nan 0.000 0.446 391 F N 0.451 120.482 119.950 0.136 0.000 2.126 391 F HA -0.184 4.361 4.527 0.030 0.000 0.299 391 F C 2.015 177.925 175.800 0.185 0.000 1.096 391 F CA 1.916 59.980 58.000 0.106 0.000 1.255 391 F CB -0.223 38.833 39.000 0.093 0.000 0.997 391 F HN 0.155 nan 8.300 nan 0.000 0.479 392 L N -0.286 121.142 121.223 0.341 0.000 2.046 392 L HA -0.241 4.117 4.340 0.031 0.000 0.208 392 L C 2.526 179.543 176.870 0.246 0.000 1.077 392 L CA 1.761 56.785 54.840 0.307 0.000 0.747 392 L CB -0.932 41.355 42.059 0.380 0.000 0.896 392 L HN 0.244 nan 8.230 nan 0.000 0.432 393 Q N 0.741 120.726 119.800 0.307 0.000 2.050 393 Q HA -0.281 4.078 4.340 0.031 0.000 0.202 393 Q C 2.176 178.157 176.000 -0.031 0.000 0.980 393 Q CA 1.963 57.892 55.803 0.209 0.000 0.840 393 Q CB 0.013 28.928 28.738 0.295 0.000 0.898 393 Q HN 0.137 nan 8.270 nan 0.000 0.424 394 K N -0.234 120.066 120.400 -0.167 0.000 2.009 394 K HA -0.181 4.157 4.320 0.031 0.000 0.210 394 K C 1.711 177.959 176.600 -0.587 0.000 1.049 394 K CA 2.123 58.138 56.287 -0.452 0.000 0.929 394 K CB -0.257 31.823 32.500 -0.700 0.000 0.714 394 K HN 0.475 nan 8.250 nan 0.000 0.440 395 H N -0.744 118.164 119.070 -0.269 0.000 2.595 395 H HA 0.177 4.752 4.556 0.031 0.000 0.265 395 H C 1.338 176.603 175.328 -0.105 0.000 0.953 395 H CA 0.691 56.591 56.048 -0.247 0.000 1.197 395 H CB 0.417 29.916 29.762 -0.439 0.000 1.438 395 H HN 0.142 nan 8.280 nan 0.000 0.531 396 L N -0.242 120.997 121.223 0.026 0.000 2.592 396 L HA 0.211 4.570 4.340 0.031 0.000 0.227 396 L C 1.095 177.939 176.870 -0.043 0.000 1.127 396 L CA 0.335 55.198 54.840 0.038 0.000 0.884 396 L CB 0.221 42.349 42.059 0.116 0.000 1.065 396 L HN 0.249 nan 8.230 nan 0.000 0.457 397 G N 1.383 110.127 108.800 -0.093 0.000 2.246 397 G HA2 -0.269 3.710 3.960 0.031 0.000 0.273 397 G HA3 -0.269 3.710 3.960 0.031 0.000 0.273 397 G C 0.098 174.789 174.900 -0.349 0.000 1.055 397 G CA -0.025 44.971 45.100 -0.173 0.000 0.851 397 G HN 0.244 nan 8.290 nan 0.000 0.500 398 L N -0.535 120.543 121.223 -0.240 0.000 2.456 398 L HA 0.486 4.845 4.340 0.031 0.000 0.257 398 L C 0.887 177.508 176.870 -0.415 0.000 1.162 398 L CA -0.925 53.727 54.840 -0.313 0.000 0.808 398 L CB 0.645 42.663 42.059 -0.070 0.000 1.136 398 L HN 0.154 nan 8.230 nan 0.000 0.466 399 H N 1.266 120.264 119.070 -0.121 0.000 2.474 399 H HA 0.360 4.935 4.556 0.031 0.000 0.250 399 H C -0.411 174.795 175.328 -0.205 0.000 1.307 399 H CA -0.307 55.660 56.048 -0.136 0.000 1.058 399 H CB 0.052 29.759 29.762 -0.092 0.000 1.693 399 H HN 0.395 nan 8.280 nan 0.000 0.552 400 K N 0.649 120.882 120.400 -0.278 0.000 2.270 400 K HA 0.165 4.504 4.320 0.031 0.000 0.248 400 K C 0.609 176.963 176.600 -0.410 0.000 1.076 400 K CA -0.471 55.530 56.287 -0.478 0.000 0.957 400 K CB 0.606 32.392 32.500 -1.190 0.000 1.400 400 K HN 0.197 nan 8.250 nan 0.000 0.573 401 D N -0.442 119.686 120.400 -0.452 0.000 2.559 401 D HA 0.088 4.747 4.640 0.031 0.000 0.234 401 D C 0.588 176.756 176.300 -0.220 0.000 1.226 401 D CA -0.128 53.716 54.000 -0.260 0.000 0.830 401 D CB -0.278 40.410 40.800 -0.186 0.000 1.028 401 D HN 0.118 nan 8.370 nan 0.000 0.492 402 F N 1.851 121.769 119.950 -0.054 0.000 2.365 402 F HA -0.017 4.528 4.527 0.031 0.000 0.300 402 F C 1.784 177.567 175.800 -0.029 0.000 1.090 402 F CA 0.294 58.297 58.000 0.006 0.000 1.408 402 F CB -0.726 38.438 39.000 0.274 0.000 1.060 402 F HN 0.067 nan 8.300 nan 0.000 0.534 403 D N 0.927 121.369 120.400 0.070 0.000 2.351 403 D HA -0.233 4.425 4.640 0.031 0.000 0.216 403 D C 1.722 177.993 176.300 -0.049 0.000 0.968 403 D CA 0.884 54.901 54.000 0.029 0.000 0.899 403 D CB -1.007 39.787 40.800 -0.010 0.000 0.907 403 D HN 0.568 nan 8.370 nan 0.000 0.514 404 Q N -0.331 119.333 119.800 -0.225 0.000 2.234 404 Q HA -0.164 4.195 4.340 0.031 0.000 0.206 404 Q C 0.832 176.721 176.000 -0.185 0.000 0.980 404 Q CA 0.945 56.554 55.803 -0.322 0.000 0.869 404 Q CB -0.557 27.802 28.738 -0.632 0.000 0.912 404 Q HN 0.388 nan 8.270 nan 0.000 0.436 405 W N 1.226 122.594 121.300 0.113 0.000 3.330 405 W HA 0.191 4.869 4.660 0.031 0.000 0.348 405 W C 0.238 176.816 176.519 0.098 0.000 1.205 405 W CA -0.737 56.670 57.345 0.103 0.000 1.841 405 W CB 0.245 29.767 29.460 0.103 0.000 1.084 405 W HN 0.225 nan 8.180 nan 0.000 0.665 406 D N 0.294 120.825 120.400 0.218 0.000 2.221 406 D HA -0.161 4.498 4.640 0.031 0.000 0.204 406 D C 2.230 178.617 176.300 0.145 0.000 0.982 406 D CA 1.463 55.556 54.000 0.155 0.000 0.857 406 D CB -0.450 40.399 40.800 0.083 0.000 0.934 406 D HN 0.188 nan 8.370 nan 0.000 0.475 407 C N -0.712 118.680 119.300 0.153 0.000 2.446 407 C HA 0.078 4.557 4.460 0.031 0.000 0.279 407 C C 2.406 177.489 174.990 0.156 0.000 1.366 407 C CA -0.302 58.797 59.018 0.135 0.000 1.763 407 C CB -1.173 26.640 27.740 0.122 0.000 1.929 407 C HN 0.097 nan 8.230 nan 0.000 0.509 408 L N 1.700 123.042 121.223 0.199 0.000 2.131 408 L HA 0.035 4.394 4.340 0.031 0.000 0.210 408 L C 2.531 179.541 176.870 0.234 0.000 1.092 408 L CA 1.462 56.423 54.840 0.201 0.000 0.759 408 L CB -0.866 41.320 42.059 0.210 0.000 0.903 408 L HN 0.380 nan 8.230 nan 0.000 0.435 409 I N -0.712 119.983 120.570 0.209 0.000 2.493 409 I HA -0.175 4.014 4.170 0.031 0.000 0.254 409 I C 1.573 177.774 176.117 0.140 0.000 1.160 409 I CA 0.669 62.050 61.300 0.134 0.000 1.445 409 I CB -0.309 37.666 38.000 -0.042 0.000 1.086 409 I HN 0.218 nan 8.210 nan 0.000 0.433 410 E N 1.274 121.556 120.200 0.136 0.000 2.489 410 E HA 0.181 4.549 4.350 0.031 0.000 0.193 410 E C 1.270 177.953 176.600 0.138 0.000 1.057 410 E CA 0.618 57.094 56.400 0.128 0.000 0.866 410 E CB -0.049 29.713 29.700 0.102 0.000 0.916 410 E HN 0.525 nan 8.360 nan 0.000 0.500 411 G N 2.255 111.151 108.800 0.159 0.000 2.520 411 G HA2 -0.323 3.655 3.960 0.031 0.000 0.248 411 G HA3 -0.323 3.655 3.960 0.031 0.000 0.248 411 G C -0.365 174.605 174.900 0.117 0.000 1.161 411 G CA -0.069 45.111 45.100 0.135 0.000 0.946 411 G HN 0.242 nan 8.290 nan 0.000 0.565 412 D N 0.259 120.716 120.400 0.095 0.000 2.737 412 D HA 0.073 4.731 4.640 0.031 0.000 0.243 412 D C -0.385 175.969 176.300 0.089 0.000 1.109 412 D CA 2.464 56.516 54.000 0.088 0.000 0.702 412 D CB -1.260 39.595 40.800 0.092 0.000 1.068 412 D HN 1.050 nan 8.370 nan 0.000 0.432 413 D N -1.758 118.689 120.400 0.077 0.000 2.653 413 D HA 0.340 4.999 4.640 0.031 0.000 0.258 413 D C 0.694 177.026 176.300 0.053 0.000 1.252 413 D CA -0.473 53.568 54.000 0.068 0.000 0.777 413 D CB 0.799 41.640 40.800 0.069 0.000 1.339 413 D HN -0.135 nan 8.370 nan 0.000 0.422 414 E N 0.044 120.270 120.200 0.044 0.000 2.208 414 E HA 0.035 4.404 4.350 0.031 0.000 0.193 414 E C 0.554 177.171 176.600 0.028 0.000 0.988 414 E CA 0.942 57.364 56.400 0.036 0.000 0.828 414 E CB -0.139 29.580 29.700 0.031 0.000 0.763 414 E HN 0.357 nan 8.360 nan 0.000 0.478 415 N N -0.277 118.436 118.700 0.022 0.000 2.268 415 N HA 0.182 4.940 4.740 0.031 0.000 0.204 415 N C -0.693 174.820 175.510 0.006 0.000 1.124 415 N CA -0.065 52.987 53.050 0.004 0.000 0.838 415 N CB 0.485 38.966 38.487 -0.011 0.000 0.994 415 N HN 0.007 nan 8.380 nan 0.000 0.489 416 L N 0.846 122.088 121.223 0.031 0.000 2.342 416 L HA 0.565 4.924 4.340 0.031 0.000 0.271 416 L C -0.588 176.314 176.870 0.054 0.000 1.008 416 L CA -0.882 53.987 54.840 0.048 0.000 0.818 416 L CB 2.279 44.383 42.059 0.076 0.000 1.296 416 L HN -0.080 nan 8.230 nan 0.000 0.427 417 I N 3.191 123.797 120.570 0.060 0.000 2.362 417 I HA 0.309 4.498 4.170 0.031 0.000 0.289 417 I C -2.217 173.954 176.117 0.089 0.000 0.994 417 I CA -2.059 59.279 61.300 0.064 0.000 1.158 417 I CB 1.902 39.934 38.000 0.054 0.000 1.315 417 I HN 0.233 nan 8.210 nan 0.000 0.451 418 P HA 0.048 nan 4.420 nan 0.000 0.261 418 P C 0.684 178.046 177.300 0.103 0.000 1.183 418 P CA 0.897 64.063 63.100 0.110 0.000 0.761 418 P CB 0.476 32.231 31.700 0.092 0.000 0.785 419 G N 2.479 111.359 108.800 0.133 0.000 2.531 419 G HA2 -0.208 3.770 3.960 0.031 0.000 0.274 419 G HA3 -0.208 3.770 3.960 0.031 0.000 0.274 419 G C -0.259 174.687 174.900 0.078 0.000 1.159 419 G CA 0.365 45.529 45.100 0.107 0.000 0.969 419 G HN 0.765 nan 8.290 nan 0.000 0.554 420 T N 0.234 114.810 114.554 0.036 0.000 2.906 420 T HA 0.544 4.913 4.350 0.031 0.000 0.295 420 T C 1.479 176.194 174.700 0.024 0.000 1.061 420 T CA 0.542 62.658 62.100 0.027 0.000 1.000 420 T CB 1.211 70.074 68.868 -0.008 0.000 1.103 420 T HN 0.991 nan 8.240 nan 0.000 0.486 421 N N 2.704 121.426 118.700 0.037 0.000 2.331 421 N HA -0.038 4.721 4.740 0.031 0.000 0.180 421 N C 0.709 176.234 175.510 0.024 0.000 1.019 421 N CA 0.548 53.621 53.050 0.039 0.000 0.881 421 N CB -0.353 38.172 38.487 0.063 0.000 0.972 421 N HN 0.501 nan 8.380 nan 0.000 0.435 422 I N 2.478 123.056 120.570 0.013 0.000 2.501 422 I HA -0.034 4.154 4.170 0.031 0.000 0.305 422 I C -0.312 175.791 176.117 -0.023 0.000 1.197 422 I CA 0.110 61.408 61.300 -0.004 0.000 1.793 422 I CB -1.363 36.625 38.000 -0.020 0.000 1.521 422 I HN 0.007 nan 8.210 nan 0.000 0.843 423 N N 3.355 122.046 118.700 -0.014 0.000 2.406 423 N HA 0.161 4.920 4.740 0.031 0.000 0.265 423 N C 0.184 175.676 175.510 -0.030 0.000 1.203 423 N CA 0.128 53.164 53.050 -0.023 0.000 0.945 423 N CB 0.511 38.992 38.487 -0.010 0.000 1.165 423 N HN 0.442 nan 8.380 nan 0.000 0.485 424 T N 0.000 114.526 114.554 -0.047 0.000 3.816 424 T HA 0.000 4.369 4.350 0.031 0.000 0.228 424 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 424 T CB 0.000 68.829 68.868 -0.064 0.000 0.612 424 T HN 0.000 nan 8.240 nan 0.000 0.658