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 3maf_1_A DATA FIRST_RESID 58 DATA SEQUENCE KPYRDRFPSH ARLPRAGLPR AEILAEIAAM GAAESPAWRD GYASGAVYHG DATA SEQUENCE DEHHIAFLNE VYALQSXSNP LHPDLWPSTA KFEAEVVAMT AHMLGGDAAG DATA SEQUENCE GTVCGTVTSG GTESLLLAMK TYRDWARATK GITAPEAVVP VSAHAAFDKA DATA SEQUENCE AQYFGIKLVR TPLDADYRAD VAAMREAITP NTVVVAGSAP GYPHGVVDPI DATA SEQUENCE PEIAALAAEH GIGCHVDACL GGFILPWAER LGYPVPPFDF RLEGVTSVSA DATA SEQUENCE DTHXYGYGAK GTSVILYRRP DLLHYQYFIA ADWPGGLYFS PTFAGSRPGA DATA SEQUENCE LSATAWAAML SLGEEGYLDA TRRILQAADR LKAGVRAIPS LKILGDPLWV DATA SEQUENCE IAVASDELNI YQVMEEMAGR GWRLNGLHRP PAFHVALTLR HTEPGVVDRF DATA SEQUENCE LADLQDAVAQ VRAHPXXATG MAPVYGXXXX XXPELVRQVL TGFIDLLYEV 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 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.519 176.600 -0.135 0.000 0.988 58 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 58 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 59 P HA -0.133 nan 4.420 nan 0.000 0.219 59 P C 0.590 177.732 177.300 -0.264 0.000 1.150 59 P CA 1.131 64.028 63.100 -0.339 0.000 0.814 59 P CB 0.079 31.446 31.700 -0.554 0.000 0.787 60 Y N 0.908 121.247 120.300 0.065 0.000 2.471 60 Y HA 0.114 4.633 4.550 -0.051 0.000 0.286 60 Y C 2.453 178.392 175.900 0.065 0.000 1.188 60 Y CA -0.415 57.752 58.100 0.111 0.000 1.286 60 Y CB -1.088 37.558 38.460 0.309 0.000 1.072 60 Y HN -0.009 nan 8.280 nan 0.000 0.517 61 R N 0.491 121.057 120.500 0.110 0.000 2.133 61 R HA -0.252 4.059 4.340 -0.048 0.000 0.245 61 R C 0.765 177.092 176.300 0.045 0.000 1.137 61 R CA 2.339 58.477 56.100 0.063 0.000 0.947 61 R CB -0.947 29.361 30.300 0.014 0.000 0.865 61 R HN 0.362 nan 8.270 nan 0.000 0.437 62 D N -0.545 119.864 120.400 0.014 0.000 2.301 62 D HA -0.033 4.578 4.640 -0.048 0.000 0.206 62 D C 1.956 178.210 176.300 -0.075 0.000 0.979 62 D CA 0.224 54.209 54.000 -0.024 0.000 0.874 62 D CB -0.251 40.528 40.800 -0.035 0.000 0.968 62 D HN 0.252 nan 8.370 nan 0.000 0.510 63 R N -0.820 119.618 120.500 -0.105 0.000 2.092 63 R HA 0.064 4.375 4.340 -0.048 0.000 0.231 63 R C -0.373 175.544 176.300 -0.638 0.000 1.119 63 R CA 0.777 56.645 56.100 -0.387 0.000 0.970 63 R CB 0.070 30.110 30.300 -0.434 0.000 0.864 63 R HN 0.091 nan 8.270 nan 0.000 0.440 64 F N 0.652 120.631 119.950 0.048 0.000 2.565 64 F HA 0.418 4.917 4.527 -0.047 0.000 0.313 64 F C -2.004 173.779 175.800 -0.028 0.000 1.091 64 F CA -3.246 54.755 58.000 0.002 0.000 0.915 64 F CB 1.458 40.446 39.000 -0.021 0.000 1.208 64 F HN -0.058 nan 8.300 nan 0.000 0.453 65 P HA 0.036 nan 4.420 nan 0.000 0.262 65 P C -0.475 176.700 177.300 -0.208 0.000 1.182 65 P CA 0.057 63.112 63.100 -0.075 0.000 0.761 65 P CB 0.796 32.423 31.700 -0.122 0.000 0.795 66 S N 2.664 118.236 115.700 -0.212 0.000 2.585 66 S HA 0.341 4.782 4.470 -0.048 0.000 0.277 66 S C -0.532 173.859 174.600 -0.348 0.000 1.241 66 S CA -0.613 57.480 58.200 -0.180 0.000 1.041 66 S CB 0.345 63.519 63.200 -0.043 0.000 0.987 66 S HN 0.460 nan 8.310 nan 0.000 0.512 67 H N 1.629 120.718 119.070 0.031 0.000 2.685 67 H HA 0.632 5.158 4.556 -0.049 0.000 0.307 67 H C 0.690 176.032 175.328 0.023 0.000 1.017 67 H CA -0.220 55.841 56.048 0.023 0.000 1.237 67 H CB 1.428 31.199 29.762 0.015 0.000 1.409 67 H HN 0.805 nan 8.280 nan 0.000 0.488 68 A N 3.980 126.860 122.820 0.100 0.000 2.147 68 A HA 0.116 4.407 4.320 -0.048 0.000 0.211 68 A C 0.865 178.490 177.584 0.069 0.000 1.160 68 A CA 0.225 52.304 52.037 0.070 0.000 0.781 68 A CB 0.099 19.123 19.000 0.041 0.000 0.842 68 A HN 0.709 nan 8.150 nan 0.000 0.475 69 R N -1.512 119.038 120.500 0.084 0.000 2.680 69 R HA 0.512 4.823 4.340 -0.048 0.000 0.269 69 R C -1.534 174.808 176.300 0.070 0.000 1.026 69 R CA -0.954 55.183 56.100 0.063 0.000 0.889 69 R CB 0.289 30.615 30.300 0.044 0.000 1.241 69 R HN -0.045 nan 8.270 nan 0.000 0.463 70 L N 2.687 123.935 121.223 0.041 0.000 2.653 70 L HA 0.092 4.403 4.340 -0.048 0.000 0.288 70 L C -1.924 174.967 176.870 0.035 0.000 1.243 70 L CA -0.491 54.362 54.840 0.023 0.000 0.906 70 L CB -0.474 41.591 42.059 0.011 0.000 1.154 70 L HN 0.592 nan 8.230 nan 0.000 0.498 71 P HA 0.132 nan 4.420 nan 0.000 0.269 71 P C 0.247 177.560 177.300 0.022 0.000 1.215 71 P CA -0.314 62.810 63.100 0.040 0.000 0.780 71 P CB 0.549 32.262 31.700 0.021 0.000 0.898 72 R N 2.017 122.532 120.500 0.025 0.000 2.073 72 R HA -0.052 4.259 4.340 -0.048 0.000 0.229 72 R C 1.927 178.234 176.300 0.011 0.000 1.120 72 R CA 1.988 58.098 56.100 0.017 0.000 0.967 72 R CB -0.895 29.416 30.300 0.017 0.000 0.862 72 R HN 0.595 nan 8.270 nan 0.000 0.436 73 A N -0.850 121.977 122.820 0.013 0.000 1.850 73 A HA 0.365 4.656 4.320 -0.048 0.000 0.212 73 A C 0.713 178.299 177.584 0.002 0.000 1.208 73 A CA 0.989 53.032 52.037 0.009 0.000 0.609 73 A CB -0.561 18.446 19.000 0.012 0.000 0.860 73 A HN 0.489 nan 8.150 nan 0.000 0.448 74 G N -1.203 107.596 108.800 -0.001 0.000 3.363 74 G HA2 0.113 4.044 3.960 -0.048 0.000 0.685 74 G HA3 0.113 4.044 3.960 -0.048 0.000 0.685 74 G C -0.707 174.188 174.900 -0.009 0.000 1.199 74 G CA -0.367 44.726 45.100 -0.012 0.000 0.946 74 G HN 0.577 nan 8.290 nan 0.000 0.558 75 L N 2.762 123.973 121.223 -0.020 0.000 2.399 75 L HA 0.530 4.841 4.340 -0.048 0.000 0.265 75 L C -1.546 175.316 176.870 -0.013 0.000 1.089 75 L CA -2.064 52.769 54.840 -0.011 0.000 0.802 75 L CB 1.010 43.059 42.059 -0.016 0.000 1.180 75 L HN 0.338 nan 8.230 nan 0.000 0.454 76 P HA 0.102 nan 4.420 nan 0.000 0.264 76 P C 0.212 177.503 177.300 -0.015 0.000 1.193 76 P CA 0.020 63.116 63.100 -0.006 0.000 0.763 76 P CB 0.510 32.210 31.700 0.000 0.000 0.810 77 R N 2.748 123.238 120.500 -0.016 0.000 2.105 77 R HA -0.195 4.116 4.340 -0.048 0.000 0.239 77 R C 2.037 178.323 176.300 -0.023 0.000 1.135 77 R CA 1.819 57.906 56.100 -0.021 0.000 0.967 77 R CB -0.716 29.575 30.300 -0.016 0.000 0.861 77 R HN 0.552 nan 8.270 nan 0.000 0.442 78 A N 1.414 124.225 122.820 -0.015 0.000 1.865 78 A HA -0.230 4.061 4.320 -0.048 0.000 0.217 78 A C 1.948 179.521 177.584 -0.017 0.000 1.191 78 A CA 1.556 53.585 52.037 -0.014 0.000 0.623 78 A CB -0.457 18.540 19.000 -0.006 0.000 0.826 78 A HN 0.329 nan 8.150 nan 0.000 0.444 79 E N -0.406 119.788 120.200 -0.011 0.000 2.085 79 E HA -0.198 4.123 4.350 -0.048 0.000 0.194 79 E C 1.980 178.561 176.600 -0.031 0.000 0.994 79 E CA 1.377 57.773 56.400 -0.007 0.000 0.801 79 E CB -0.371 29.334 29.700 0.009 0.000 0.743 79 E HN 0.717 nan 8.360 nan 0.000 0.453 80 I N 1.006 121.550 120.570 -0.043 0.000 2.099 80 I HA -0.318 3.823 4.170 -0.048 0.000 0.239 80 I C 2.496 178.558 176.117 -0.092 0.000 1.066 80 I CA 1.151 62.407 61.300 -0.073 0.000 1.324 80 I CB -0.344 37.612 38.000 -0.072 0.000 1.037 80 I HN 0.097 nan 8.210 nan 0.000 0.401 81 L N 0.567 121.748 121.223 -0.069 0.000 2.081 81 L HA -0.262 4.049 4.340 -0.048 0.000 0.212 81 L C 2.796 179.617 176.870 -0.081 0.000 1.080 81 L CA 1.410 56.208 54.840 -0.070 0.000 0.754 81 L CB -0.728 41.304 42.059 -0.045 0.000 0.893 81 L HN 0.296 nan 8.230 nan 0.000 0.433 82 A N -0.306 122.473 122.820 -0.068 0.000 1.877 82 A HA -0.224 4.067 4.320 -0.048 0.000 0.216 82 A C 2.203 179.714 177.584 -0.122 0.000 1.186 82 A CA 1.688 53.690 52.037 -0.059 0.000 0.620 82 A CB -0.443 18.546 19.000 -0.018 0.000 0.822 82 A HN 0.436 nan 8.150 nan 0.000 0.443 83 E N -0.308 119.769 120.200 -0.205 0.000 2.058 83 E HA -0.174 4.147 4.350 -0.048 0.000 0.194 83 E C 1.946 178.228 176.600 -0.530 0.000 0.997 83 E CA 1.349 57.443 56.400 -0.511 0.000 0.801 83 E CB -0.319 29.044 29.700 -0.561 0.000 0.746 83 E HN 0.694 nan 8.360 nan 0.000 0.450 84 I N 1.036 121.411 120.570 -0.326 0.000 2.163 84 I HA -0.296 3.845 4.170 -0.048 0.000 0.243 84 I C 2.587 178.592 176.117 -0.187 0.000 1.085 84 I CA 1.076 62.225 61.300 -0.252 0.000 1.347 84 I CB -0.404 37.499 38.000 -0.163 0.000 1.044 84 I HN 0.096 nan 8.210 nan 0.000 0.408 85 A N 0.774 123.513 122.820 -0.135 0.000 1.933 85 A HA -0.147 4.144 4.320 -0.048 0.000 0.218 85 A C 2.567 180.110 177.584 -0.069 0.000 1.175 85 A CA 1.793 53.783 52.037 -0.077 0.000 0.628 85 A CB -0.800 18.170 19.000 -0.050 0.000 0.814 85 A HN 0.444 nan 8.150 nan 0.000 0.444 86 A N -0.307 122.457 122.820 -0.093 0.000 1.883 86 A HA -0.184 4.107 4.320 -0.048 0.000 0.217 86 A C 2.254 179.823 177.584 -0.026 0.000 1.186 86 A CA 2.027 54.059 52.037 -0.008 0.000 0.624 86 A CB -0.581 18.491 19.000 0.121 0.000 0.822 86 A HN 0.553 nan 8.150 nan 0.000 0.444 87 M N -0.620 118.849 119.600 -0.218 0.000 2.117 87 M HA -0.057 4.394 4.480 -0.048 0.000 0.262 87 M C 2.305 178.607 176.300 0.003 0.000 1.065 87 M CA 1.423 56.584 55.300 -0.233 0.000 1.114 87 M CB -0.660 31.645 32.600 -0.491 0.000 1.361 87 M HN 0.465 nan 8.290 nan 0.000 0.408 88 G N 0.102 108.892 108.800 -0.016 0.000 2.450 88 G HA2 -0.151 3.780 3.960 -0.048 0.000 0.220 88 G HA3 -0.151 3.780 3.960 -0.048 0.000 0.220 88 G C 1.642 176.572 174.900 0.050 0.000 1.130 88 G CA 1.058 46.188 45.100 0.049 0.000 0.760 88 G HN 0.546 nan 8.290 nan 0.000 0.557 89 A N 1.116 123.953 122.820 0.029 0.000 1.898 89 A HA 0.330 4.621 4.320 -0.048 0.000 0.216 89 A C 2.807 180.408 177.584 0.027 0.000 1.181 89 A CA 2.078 54.126 52.037 0.018 0.000 0.620 89 A CB -0.730 18.282 19.000 0.021 0.000 0.819 89 A HN 0.758 nan 8.150 nan 0.000 0.442 90 A N -0.269 122.600 122.820 0.082 0.000 1.969 90 A HA -0.132 4.159 4.320 -0.048 0.000 0.218 90 A C 1.901 179.528 177.584 0.071 0.000 1.169 90 A CA 1.645 53.743 52.037 0.101 0.000 0.635 90 A CB -0.363 18.773 19.000 0.226 0.000 0.810 90 A HN 0.657 nan 8.150 nan 0.000 0.445 91 E N -0.634 119.626 120.200 0.099 0.000 2.166 91 E HA -0.015 4.306 4.350 -0.048 0.000 0.192 91 E C 2.201 178.817 176.600 0.028 0.000 0.967 91 E CA 0.665 57.133 56.400 0.114 0.000 0.840 91 E CB -0.038 29.783 29.700 0.202 0.000 0.795 91 E HN 0.513 nan 8.360 nan 0.000 0.470 92 S N 1.754 117.421 115.700 -0.055 0.000 2.368 92 S HA -0.148 4.292 4.470 -0.048 0.000 0.226 92 S C -0.911 173.189 174.600 -0.834 0.000 1.044 92 S CA 1.613 59.540 58.200 -0.455 0.000 1.062 92 S CB -1.245 61.764 63.200 -0.319 0.000 0.931 92 S HN 0.127 nan 8.310 nan 0.000 0.440 93 P HA -0.219 nan 4.420 nan 0.000 0.216 93 P C 1.619 178.742 177.300 -0.294 0.000 1.167 93 P CA 1.868 64.765 63.100 -0.339 0.000 0.914 93 P CB -0.290 31.296 31.700 -0.191 0.000 0.793 94 A N 0.422 123.127 122.820 -0.191 0.000 1.883 94 A HA -0.246 4.045 4.320 -0.048 0.000 0.222 94 A C 2.314 179.934 177.584 0.060 0.000 1.339 94 A CA 2.992 55.010 52.037 -0.031 0.000 0.692 94 A CB -2.218 16.801 19.000 0.032 0.000 0.845 94 A HN 0.491 nan 8.150 nan 0.000 0.467 95 W N -0.812 120.517 121.300 0.048 0.000 2.453 95 W HA 0.011 4.648 4.660 -0.037 0.000 0.289 95 W C 2.020 178.524 176.519 -0.026 0.000 1.215 95 W CA 0.803 58.156 57.345 0.014 0.000 1.297 95 W CB -0.713 28.749 29.460 0.004 0.000 1.113 95 W HN 0.411 nan 8.180 nan 0.000 0.551 96 R N 1.171 121.281 120.500 -0.650 0.000 2.115 96 R HA -0.131 4.180 4.340 -0.048 0.000 0.230 96 R C 0.557 176.706 176.300 -0.252 0.000 1.111 96 R CA 1.882 57.627 56.100 -0.591 0.000 0.976 96 R CB -0.388 29.287 30.300 -1.043 0.000 0.870 96 R HN -0.090 nan 8.270 nan 0.000 0.445 97 D N -0.381 119.891 120.400 -0.214 0.000 2.434 97 D HA 0.144 4.755 4.640 -0.048 0.000 0.232 97 D C 0.347 176.453 176.300 -0.324 0.000 1.166 97 D CA 0.671 54.563 54.000 -0.180 0.000 0.830 97 D CB 0.487 41.264 40.800 -0.039 0.000 0.960 97 D HN 0.465 nan 8.370 nan 0.000 0.497 98 G N 0.738 109.396 108.800 -0.237 0.000 2.305 98 G HA2 -0.362 3.569 3.960 -0.048 0.000 0.287 98 G HA3 -0.362 3.569 3.960 -0.048 0.000 0.287 98 G C 0.522 175.317 174.900 -0.175 0.000 1.036 98 G CA 0.144 45.058 45.100 -0.309 0.000 0.887 98 G HN 0.459 nan 8.290 nan 0.000 0.505 99 Y N -0.405 119.873 120.300 -0.037 0.000 2.457 99 Y HA 0.525 5.045 4.550 -0.050 0.000 0.263 99 Y C 1.813 177.878 175.900 0.274 0.000 1.164 99 Y CA 0.482 58.555 58.100 -0.045 0.000 1.274 99 Y CB 0.715 38.995 38.460 -0.299 0.000 1.097 99 Y HN 0.593 nan 8.280 nan 0.000 0.523 100 A N 0.100 123.152 122.820 0.386 0.000 2.304 100 A HA 0.462 4.753 4.320 -0.048 0.000 0.323 100 A C -0.087 177.721 177.584 0.373 0.000 1.195 100 A CA -0.590 51.656 52.037 0.347 0.000 0.826 100 A CB 0.616 19.778 19.000 0.270 0.000 1.184 100 A HN 0.055 nan 8.150 nan 0.000 0.496 101 S N 2.873 118.751 115.700 0.296 0.000 2.414 101 S HA 0.485 4.926 4.470 -0.048 0.000 0.290 101 S C 1.153 175.843 174.600 0.151 0.000 1.160 101 S CA 0.870 59.181 58.200 0.185 0.000 1.069 101 S CB -1.059 62.218 63.200 0.129 0.000 1.012 101 S HN 2.534 nan 8.310 nan 0.000 0.510 102 G N 4.793 113.635 108.800 0.070 0.000 2.523 102 G HA2 -0.003 3.928 3.960 -0.048 0.000 0.271 102 G HA3 -0.003 3.928 3.960 -0.048 0.000 0.271 102 G C 0.748 175.423 174.900 -0.374 0.000 1.146 102 G CA 0.962 45.934 45.100 -0.214 0.000 0.961 102 G HN 2.164 nan 8.290 nan 0.000 0.549 103 A N -3.032 119.671 122.820 -0.195 0.000 1.265 103 A HA -0.140 4.151 4.320 -0.048 0.000 0.291 103 A C 1.461 178.912 177.584 -0.222 0.000 1.196 103 A CA 3.527 55.508 52.037 -0.094 0.000 1.094 103 A CB -1.762 17.244 19.000 0.011 0.000 1.471 103 A HN 2.325 nan 8.150 nan 0.000 0.723 104 V N -0.645 119.088 119.914 -0.301 0.000 2.417 104 V HA 0.580 4.671 4.120 -0.048 0.000 0.291 104 V C 0.487 176.395 176.094 -0.310 0.000 1.024 104 V CA 0.247 62.383 62.300 -0.274 0.000 0.861 104 V CB 1.407 33.047 31.823 -0.305 0.000 0.985 104 V HN 0.560 nan 8.190 nan 0.000 0.436 105 Y N 1.620 121.945 120.300 0.042 0.000 2.524 105 Y HA 0.131 4.649 4.550 -0.054 0.000 0.270 105 Y C 2.016 177.996 175.900 0.133 0.000 1.094 105 Y CA 0.636 58.780 58.100 0.073 0.000 1.276 105 Y CB 0.334 38.770 38.460 -0.040 0.000 1.130 105 Y HN 0.742 nan 8.280 nan 0.000 0.536 106 H N -1.237 117.921 119.070 0.147 0.000 2.336 106 H HA 0.222 4.748 4.556 -0.050 0.000 0.307 106 H C 2.000 177.341 175.328 0.023 0.000 1.056 106 H CA 1.506 57.515 56.048 -0.065 0.000 1.471 106 H CB 0.482 30.166 29.762 -0.129 0.000 1.502 106 H HN 0.253 nan 8.280 nan 0.000 0.630 107 G N 1.428 110.418 108.800 0.317 0.000 2.184 107 G HA2 -0.302 3.629 3.960 -0.048 0.000 0.264 107 G HA3 -0.302 3.629 3.960 -0.048 0.000 0.264 107 G C 0.168 175.315 174.900 0.412 0.000 0.975 107 G CA 0.892 46.211 45.100 0.364 0.000 0.642 107 G HN 0.619 nan 8.290 nan 0.000 0.536 108 D N 0.054 120.730 120.400 0.460 0.000 2.424 108 D HA 0.371 4.982 4.640 -0.048 0.000 0.244 108 D C 1.447 177.896 176.300 0.248 0.000 1.134 108 D CA 0.577 54.783 54.000 0.344 0.000 0.881 108 D CB 0.444 41.504 40.800 0.433 0.000 1.191 108 D HN 0.346 nan 8.370 nan 0.000 0.445 109 E N 2.390 122.669 120.200 0.132 0.000 2.065 109 E HA -0.349 3.972 4.350 -0.048 0.000 0.201 109 E C 0.922 177.463 176.600 -0.097 0.000 1.016 109 E CA 1.595 57.970 56.400 -0.041 0.000 0.818 109 E CB 0.009 29.566 29.700 -0.239 0.000 0.749 109 E HN 0.721 nan 8.360 nan 0.000 0.453 110 H N -2.081 117.050 119.070 0.101 0.000 2.436 110 H HA -0.005 4.522 4.556 -0.048 0.000 0.294 110 H C 1.951 177.341 175.328 0.104 0.000 1.048 110 H CA 1.320 57.416 56.048 0.080 0.000 1.353 110 H CB -0.207 29.583 29.762 0.047 0.000 1.414 110 H HN 0.324 nan 8.280 nan 0.000 0.536 111 H N 0.730 119.860 119.070 0.100 0.000 2.293 111 H HA -0.091 4.435 4.556 -0.050 0.000 0.300 111 H C 2.023 177.391 175.328 0.066 0.000 1.082 111 H CA 1.878 57.924 56.048 -0.004 0.000 1.308 111 H CB -0.407 29.124 29.762 -0.385 0.000 1.375 111 H HN 0.244 nan 8.280 nan 0.000 0.495 112 I N 0.498 121.031 120.570 -0.062 0.000 2.118 112 I HA -0.354 3.787 4.170 -0.048 0.000 0.241 112 I C 2.771 178.838 176.117 -0.082 0.000 1.070 112 I CA 1.333 62.566 61.300 -0.111 0.000 1.327 112 I CB -0.708 37.297 38.000 0.009 0.000 1.034 112 I HN 0.483 nan 8.210 nan 0.000 0.405 113 A N 0.622 123.439 122.820 -0.005 0.000 1.958 113 A HA -0.301 3.990 4.320 -0.048 0.000 0.221 113 A C 2.227 179.839 177.584 0.047 0.000 1.178 113 A CA 2.088 54.134 52.037 0.016 0.000 0.642 113 A CB -1.048 17.972 19.000 0.033 0.000 0.816 113 A HN 0.532 nan 8.150 nan 0.000 0.453 114 F N 0.392 120.285 119.950 -0.094 0.000 2.084 114 F HA -0.065 4.434 4.527 -0.047 0.000 0.296 114 F C 1.890 177.618 175.800 -0.120 0.000 1.111 114 F CA 1.596 59.541 58.000 -0.092 0.000 1.224 114 F CB -0.505 38.435 39.000 -0.101 0.000 0.991 114 F HN 0.125 nan 8.300 nan 0.000 0.471 115 L N 0.468 121.391 121.223 -0.500 0.000 2.079 115 L HA -0.264 4.047 4.340 -0.048 0.000 0.210 115 L C 2.198 178.895 176.870 -0.289 0.000 1.081 115 L CA 1.310 55.829 54.840 -0.536 0.000 0.752 115 L CB -0.927 40.889 42.059 -0.405 0.000 0.896 115 L HN 0.225 nan 8.230 nan 0.000 0.433 116 N N -0.064 118.525 118.700 -0.185 0.000 2.166 116 N HA -0.215 4.496 4.740 -0.048 0.000 0.186 116 N C 1.821 177.314 175.510 -0.029 0.000 1.019 116 N CA 1.156 54.152 53.050 -0.090 0.000 0.856 116 N CB -0.144 38.297 38.487 -0.077 0.000 0.993 116 N HN 0.288 nan 8.380 nan 0.000 0.426 117 E N 0.799 120.955 120.200 -0.074 0.000 2.107 117 E HA -0.015 4.306 4.350 -0.048 0.000 0.191 117 E C 1.822 178.377 176.600 -0.075 0.000 0.982 117 E CA 0.404 56.781 56.400 -0.039 0.000 0.809 117 E CB -0.177 29.519 29.700 -0.007 0.000 0.756 117 E HN 0.030 nan 8.360 nan 0.000 0.459 118 V N 0.653 120.442 119.914 -0.207 0.000 2.220 118 V HA -0.303 3.788 4.120 -0.048 0.000 0.246 118 V C 2.135 178.174 176.094 -0.092 0.000 1.049 118 V CA 2.272 64.449 62.300 -0.205 0.000 1.003 118 V CB -0.990 30.612 31.823 -0.368 0.000 0.634 118 V HN 0.405 nan 8.190 nan 0.000 0.444 119 Y N 1.422 121.622 120.300 -0.166 0.000 2.030 119 Y HA -0.402 4.117 4.550 -0.053 0.000 0.272 119 Y C 2.437 178.294 175.900 -0.072 0.000 1.185 119 Y CA 2.446 60.480 58.100 -0.111 0.000 1.120 119 Y CB -0.839 37.555 38.460 -0.109 0.000 0.955 119 Y HN 0.161 nan 8.280 nan 0.000 0.495 120 A N 0.462 123.356 122.820 0.124 0.000 1.915 120 A HA -0.266 4.025 4.320 -0.048 0.000 0.220 120 A C 2.346 179.892 177.584 -0.063 0.000 1.198 120 A CA 2.343 54.407 52.037 0.046 0.000 0.647 120 A CB -1.322 17.725 19.000 0.078 0.000 0.825 120 A HN 0.628 nan 8.150 nan 0.000 0.456 121 L N -1.420 119.773 121.223 -0.051 0.000 2.056 121 L HA -0.141 4.170 4.340 -0.048 0.000 0.207 121 L C 2.012 178.855 176.870 -0.045 0.000 1.078 121 L CA 1.052 55.877 54.840 -0.024 0.000 0.749 121 L CB -0.490 41.574 42.059 0.009 0.000 0.901 121 L HN 0.400 nan 8.230 nan 0.000 0.433 122 Q N 0.695 120.425 119.800 -0.116 0.000 2.228 122 Q HA 0.098 4.409 4.340 -0.048 0.000 0.211 122 Q C 0.785 176.594 176.000 -0.318 0.000 0.890 122 Q CA -0.084 55.641 55.803 -0.130 0.000 0.953 122 Q CB 0.081 28.773 28.738 -0.077 0.000 1.053 122 Q HN 0.515 nan 8.270 nan 0.000 0.471 126 N N 3.818 121.773 118.700 -1.242 0.000 2.362 126 N HA 0.747 5.458 4.740 -0.048 0.000 0.299 126 N C -2.744 172.656 175.510 -0.183 0.000 1.170 126 N CA -2.091 50.670 53.050 -0.481 0.000 0.825 126 N CB 1.133 39.462 38.487 -0.262 0.000 1.299 126 N HN 0.256 nan 8.380 nan 0.000 0.502 127 P HA 0.157 nan 4.420 nan 0.000 0.261 127 P C 1.109 178.412 177.300 0.006 0.000 1.268 127 P CA -0.139 62.983 63.100 0.037 0.000 0.833 127 P CB 0.364 32.080 31.700 0.026 0.000 1.231 128 L N -0.270 120.883 121.223 -0.116 0.000 2.265 128 L HA -0.059 4.252 4.340 -0.048 0.000 0.215 128 L C 0.498 177.132 176.870 -0.393 0.000 1.117 128 L CA 1.542 56.193 54.840 -0.315 0.000 0.782 128 L CB -0.761 41.048 42.059 -0.417 0.000 0.914 128 L HN 0.086 nan 8.230 nan 0.000 0.441 129 H N -0.213 118.954 119.070 0.160 0.000 2.360 129 H HA 0.294 4.822 4.556 -0.046 0.000 0.233 129 H C -1.772 173.697 175.328 0.235 0.000 1.473 129 H CA -2.012 54.156 56.048 0.200 0.000 1.352 129 H CB 0.272 30.211 29.762 0.295 0.000 1.493 129 H HN 0.226 nan 8.280 nan 0.000 0.533 130 P HA -0.160 nan 4.420 nan 0.000 0.220 130 P C 1.129 178.484 177.300 0.093 0.000 1.148 130 P CA 1.009 64.205 63.100 0.161 0.000 0.803 130 P CB 0.440 32.217 31.700 0.128 0.000 0.782 131 D N 0.349 120.794 120.400 0.074 0.000 2.218 131 D HA -0.138 4.473 4.640 -0.048 0.000 0.204 131 D C 1.950 178.186 176.300 -0.108 0.000 0.976 131 D CA 0.987 54.983 54.000 -0.007 0.000 0.853 131 D CB -0.781 40.021 40.800 0.003 0.000 0.939 131 D HN 0.269 nan 8.370 nan 0.000 0.481 132 L N -1.705 119.415 121.223 -0.171 0.000 2.253 132 L HA 0.112 4.423 4.340 -0.048 0.000 0.205 132 L C 1.102 177.579 176.870 -0.655 0.000 1.078 132 L CA 0.216 54.728 54.840 -0.547 0.000 0.805 132 L CB 0.030 41.502 42.059 -0.979 0.000 0.963 132 L HN 0.020 nan 8.230 nan 0.000 0.459 133 W N 1.472 122.759 121.300 -0.021 0.000 1.986 133 W HA 0.309 4.946 4.660 -0.039 0.000 0.287 133 W C -1.892 174.558 176.519 -0.115 0.000 0.866 133 W CA -1.439 55.867 57.345 -0.066 0.000 2.056 133 W CB 0.133 29.566 29.460 -0.045 0.000 2.290 133 W HN -0.014 nan 8.180 nan 0.000 0.396 134 P HA -0.171 nan 4.420 nan 0.000 0.226 134 P C 1.744 178.921 177.300 -0.205 0.000 1.153 134 P CA 1.441 64.494 63.100 -0.077 0.000 0.777 134 P CB 0.154 31.801 31.700 -0.087 0.000 0.794 135 S N -0.385 115.167 115.700 -0.248 0.000 2.359 135 S HA -0.157 4.284 4.470 -0.048 0.000 0.224 135 S C 2.001 175.962 174.600 -1.064 0.000 1.035 135 S CA 2.036 59.875 58.200 -0.602 0.000 1.018 135 S CB -2.020 60.952 63.200 -0.380 0.000 0.876 135 S HN 0.113 nan 8.310 nan 0.000 0.448 136 T N 2.879 117.138 114.554 -0.491 0.000 2.701 136 T HA 0.127 4.448 4.350 -0.048 0.000 0.263 136 T C 2.253 176.822 174.700 -0.219 0.000 1.040 136 T CA 1.367 63.291 62.100 -0.292 0.000 1.147 136 T CB -0.990 67.865 68.868 -0.021 0.000 0.865 136 T HN 0.630 nan 8.240 nan 0.000 0.426 137 A N 1.574 124.314 122.820 -0.133 0.000 2.093 137 A HA -0.216 4.075 4.320 -0.048 0.000 0.222 137 A C 2.176 179.694 177.584 -0.110 0.000 1.162 137 A CA 2.116 54.112 52.037 -0.069 0.000 0.655 137 A CB -0.584 18.396 19.000 -0.033 0.000 0.805 137 A HN 0.545 nan 8.150 nan 0.000 0.461 138 K N -1.035 119.201 120.400 -0.272 0.000 2.005 138 K HA -0.028 4.262 4.320 -0.048 0.000 0.206 138 K C 1.757 178.261 176.600 -0.159 0.000 1.044 138 K CA 1.050 57.188 56.287 -0.249 0.000 0.942 138 K CB -0.393 31.865 32.500 -0.404 0.000 0.727 138 K HN 0.444 nan 8.250 nan 0.000 0.439 139 F N 1.885 121.635 119.950 -0.334 0.000 2.063 139 F HA -0.292 4.204 4.527 -0.051 0.000 0.298 139 F C 2.401 178.196 175.800 -0.010 0.000 1.105 139 F CA 1.485 59.242 58.000 -0.404 0.000 1.215 139 F CB -0.281 38.496 39.000 -0.372 0.000 0.972 139 F HN 0.246 nan 8.300 nan 0.000 0.483 140 E N 0.380 120.701 120.200 0.202 0.000 2.058 140 E HA -0.237 4.084 4.350 -0.048 0.000 0.194 140 E C 2.371 179.081 176.600 0.182 0.000 0.997 140 E CA 1.030 57.542 56.400 0.187 0.000 0.801 140 E CB -0.337 29.444 29.700 0.135 0.000 0.746 140 E HN 0.424 nan 8.360 nan 0.000 0.450 141 A N 1.531 124.433 122.820 0.137 0.000 1.902 141 A HA -0.236 4.055 4.320 -0.048 0.000 0.217 141 A C 1.938 179.631 177.584 0.182 0.000 1.181 141 A CA 1.471 53.587 52.037 0.132 0.000 0.623 141 A CB -0.405 18.645 19.000 0.084 0.000 0.818 141 A HN 0.178 nan 8.150 nan 0.000 0.443 142 E N -0.311 120.037 120.200 0.247 0.000 2.106 142 E HA -0.098 4.223 4.350 -0.048 0.000 0.192 142 E C 1.984 178.792 176.600 0.347 0.000 0.984 142 E CA 1.163 57.764 56.400 0.336 0.000 0.806 142 E CB -0.286 29.742 29.700 0.546 0.000 0.750 142 E HN 0.412 nan 8.360 nan 0.000 0.458 143 V N 1.206 121.351 119.914 0.384 0.000 2.343 143 V HA -0.212 3.879 4.120 -0.048 0.000 0.247 143 V C 2.385 178.631 176.094 0.254 0.000 1.051 143 V CA 1.217 63.717 62.300 0.334 0.000 1.036 143 V CB -0.272 31.748 31.823 0.328 0.000 0.654 143 V HN 0.108 nan 8.190 nan 0.000 0.451 144 V N 0.193 120.237 119.914 0.217 0.000 2.295 144 V HA -0.247 3.844 4.120 -0.048 0.000 0.246 144 V C 2.698 178.882 176.094 0.150 0.000 1.049 144 V CA 1.984 64.387 62.300 0.172 0.000 1.024 144 V CB -1.107 30.808 31.823 0.153 0.000 0.648 144 V HN 0.556 nan 8.190 nan 0.000 0.447 145 A N -0.272 122.639 122.820 0.151 0.000 1.851 145 A HA -0.285 4.006 4.320 -0.048 0.000 0.216 145 A C 2.246 179.912 177.584 0.137 0.000 1.195 145 A CA 2.514 54.627 52.037 0.127 0.000 0.622 145 A CB -0.553 18.522 19.000 0.125 0.000 0.831 145 A HN 0.495 nan 8.150 nan 0.000 0.444 146 M N -0.820 118.875 119.600 0.157 0.000 2.159 146 M HA -0.122 4.329 4.480 -0.048 0.000 0.263 146 M C 2.177 178.568 176.300 0.151 0.000 1.063 146 M CA 1.894 57.287 55.300 0.154 0.000 1.110 146 M CB -0.697 32.007 32.600 0.174 0.000 1.374 146 M HN 0.471 nan 8.290 nan 0.000 0.411 147 T N 0.763 115.398 114.554 0.136 0.000 2.812 147 T HA -0.030 4.291 4.350 -0.048 0.000 0.264 147 T C 1.984 176.685 174.700 0.001 0.000 1.042 147 T CA 1.406 63.525 62.100 0.033 0.000 1.140 147 T CB -0.329 68.595 68.868 0.093 0.000 0.870 147 T HN 0.478 nan 8.240 nan 0.000 0.445 148 A N 1.439 124.301 122.820 0.070 0.000 1.865 148 A HA -0.225 4.066 4.320 -0.048 0.000 0.217 148 A C 2.016 179.630 177.584 0.051 0.000 1.191 148 A CA 2.420 54.501 52.037 0.072 0.000 0.623 148 A CB -1.166 17.864 19.000 0.049 0.000 0.826 148 A HN 0.721 nan 8.150 nan 0.000 0.444 149 H N -0.990 118.069 119.070 -0.018 0.000 2.352 149 H HA -0.115 4.411 4.556 -0.049 0.000 0.299 149 H C 1.929 177.210 175.328 -0.078 0.000 1.097 149 H CA 2.070 58.100 56.048 -0.031 0.000 1.311 149 H CB -0.205 29.558 29.762 0.002 0.000 1.377 149 H HN 0.431 nan 8.280 nan 0.000 0.504 150 M N -0.006 119.586 119.600 -0.013 0.000 2.446 150 M HA -0.052 4.399 4.480 -0.048 0.000 0.263 150 M C 0.233 176.329 176.300 -0.340 0.000 1.066 150 M CA 1.356 56.534 55.300 -0.203 0.000 1.087 150 M CB 0.235 32.698 32.600 -0.229 0.000 1.406 150 M HN 0.363 nan 8.290 nan 0.000 0.459 151 L N -0.234 120.840 121.223 -0.247 0.000 3.141 151 L HA 0.373 4.684 4.340 -0.048 0.000 0.267 151 L C 0.899 177.660 176.870 -0.183 0.000 1.281 151 L CA 0.071 54.741 54.840 -0.284 0.000 1.037 151 L CB 0.303 42.222 42.059 -0.232 0.000 1.407 151 L HN 0.500 nan 8.230 nan 0.000 0.566 152 G N -0.304 108.369 108.800 -0.211 0.000 2.136 152 G HA2 -0.287 3.644 3.960 -0.048 0.000 0.242 152 G HA3 -0.287 3.644 3.960 -0.048 0.000 0.242 152 G C 1.019 175.883 174.900 -0.060 0.000 0.989 152 G CA 0.208 45.213 45.100 -0.158 0.000 0.682 152 G HN 0.513 nan 8.290 nan 0.000 0.522 153 G N 0.284 109.050 108.800 -0.057 0.000 2.507 153 G HA2 -0.207 3.724 3.960 -0.048 0.000 0.221 153 G HA3 -0.207 3.724 3.960 -0.048 0.000 0.221 153 G C 1.260 176.080 174.900 -0.132 0.000 1.119 153 G CA 1.711 46.733 45.100 -0.130 0.000 0.751 153 G HN 0.498 nan 8.290 nan 0.000 0.574 154 D N 0.784 121.125 120.400 -0.098 0.000 2.178 154 D HA 0.018 4.628 4.640 -0.048 0.000 0.202 154 D C 2.812 179.070 176.300 -0.070 0.000 0.974 154 D CA 1.022 54.983 54.000 -0.066 0.000 0.841 154 D CB -0.478 40.295 40.800 -0.045 0.000 0.953 154 D HN 0.306 nan 8.370 nan 0.000 0.478 155 A N 1.218 123.991 122.820 -0.078 0.000 1.917 155 A HA -0.169 4.122 4.320 -0.048 0.000 0.219 155 A C 2.271 179.820 177.584 -0.058 0.000 1.182 155 A CA 2.303 54.305 52.037 -0.059 0.000 0.633 155 A CB -0.757 18.212 19.000 -0.051 0.000 0.819 155 A HN 0.246 nan 8.150 nan 0.000 0.448 156 A N -1.651 121.114 122.820 -0.091 0.000 2.172 156 A HA 0.355 4.646 4.320 -0.048 0.000 0.216 156 A C 1.793 179.318 177.584 -0.098 0.000 1.154 156 A CA 1.367 53.333 52.037 -0.119 0.000 0.701 156 A CB -1.171 17.672 19.000 -0.261 0.000 0.789 156 A HN 2.121 nan 8.150 nan 0.000 0.465 157 G N -2.279 106.473 108.800 -0.080 0.000 2.291 157 G HA2 0.206 4.137 3.960 -0.048 0.000 0.271 157 G HA3 0.206 4.137 3.960 -0.048 0.000 0.271 157 G C 1.384 176.250 174.900 -0.057 0.000 1.099 157 G CA 0.719 45.785 45.100 -0.055 0.000 0.919 157 G HN 2.049 nan 8.290 nan 0.000 0.496 158 G N -1.508 107.251 108.800 -0.068 0.000 2.234 158 G HA2 -0.187 3.744 3.960 -0.048 0.000 0.260 158 G HA3 -0.187 3.744 3.960 -0.048 0.000 0.260 158 G C 1.661 176.517 174.900 -0.073 0.000 0.987 158 G CA 1.775 46.842 45.100 -0.054 0.000 0.625 158 G HN 2.220 nan 8.290 nan 0.000 0.532 159 T N -1.242 113.252 114.554 -0.100 0.000 3.055 159 T HA 0.374 4.695 4.350 -0.048 0.000 0.265 159 T C 1.257 175.862 174.700 -0.157 0.000 1.111 159 T CA 0.632 62.667 62.100 -0.108 0.000 1.118 159 T CB 0.318 69.126 68.868 -0.101 0.000 0.909 159 T HN 0.651 nan 8.240 nan 0.000 0.501 160 V N 3.003 122.776 119.914 -0.235 0.000 2.599 160 V HA 0.256 4.346 4.120 -0.048 0.000 0.300 160 V C 0.983 176.978 176.094 -0.165 0.000 1.034 160 V CA -0.529 61.569 62.300 -0.338 0.000 1.115 160 V CB -0.828 30.649 31.823 -0.577 0.000 0.934 160 V HN 0.888 nan 8.190 nan 0.000 0.485 161 C N 3.023 122.262 119.300 -0.102 0.000 3.321 161 C HA 1.111 5.542 4.460 -0.048 0.000 0.363 161 C C 0.309 175.348 174.990 0.081 0.000 1.705 161 C CA -0.094 58.923 59.018 -0.002 0.000 1.298 161 C CB 1.113 28.847 27.740 -0.009 0.000 2.086 161 C HN 1.308 nan 8.230 nan 0.000 0.438 162 G N -0.680 108.201 108.800 0.135 0.000 2.344 162 G HA2 0.556 4.487 3.960 -0.048 0.000 0.282 162 G HA3 0.556 4.487 3.960 -0.048 0.000 0.282 162 G C -1.342 173.681 174.900 0.204 0.000 1.281 162 G CA 0.292 45.510 45.100 0.196 0.000 0.877 162 G HN 1.145 nan 8.290 nan 0.000 0.494 163 T N -0.683 113.991 114.554 0.199 0.000 2.932 163 T HA 0.533 4.854 4.350 -0.048 0.000 0.318 163 T C -0.814 173.991 174.700 0.174 0.000 1.265 163 T CA -0.330 61.895 62.100 0.207 0.000 1.036 163 T CB 1.993 71.018 68.868 0.262 0.000 1.209 163 T HN 0.834 nan 8.240 nan 0.000 0.484 164 V N 3.928 123.943 119.914 0.168 0.000 2.432 164 V HA 0.436 4.527 4.120 -0.048 0.000 0.271 164 V C 1.151 177.333 176.094 0.146 0.000 1.046 164 V CA -0.233 62.160 62.300 0.154 0.000 0.945 164 V CB 0.715 32.630 31.823 0.154 0.000 0.992 164 V HN 1.121 nan 8.190 nan 0.000 0.471 165 T N 1.380 116.013 114.554 0.133 0.000 2.893 165 T HA 0.306 4.627 4.350 -0.048 0.000 0.281 165 T C 1.010 175.769 174.700 0.097 0.000 1.027 165 T CA 0.146 62.317 62.100 0.119 0.000 0.953 165 T CB 1.434 70.362 68.868 0.099 0.000 1.434 165 T HN 0.649 nan 8.240 nan 0.000 0.597 166 S N -1.591 114.150 115.700 0.067 0.000 2.554 166 S HA 0.588 5.029 4.470 -0.048 0.000 0.226 166 S C 0.724 175.350 174.600 0.043 0.000 0.980 166 S CA 0.074 58.303 58.200 0.049 0.000 0.939 166 S CB -0.500 62.715 63.200 0.023 0.000 0.832 166 S HN 1.588 nan 8.310 nan 0.000 0.486 167 G N -0.683 108.157 108.800 0.067 0.000 2.328 167 G HA2 0.426 4.357 3.960 -0.048 0.000 0.299 167 G HA3 0.426 4.357 3.960 -0.048 0.000 0.299 167 G C 0.465 175.390 174.900 0.042 0.000 1.435 167 G CA -0.162 45.001 45.100 0.105 0.000 0.865 167 G HN 0.379 nan 8.290 nan 0.000 0.601 168 G N -0.589 108.235 108.800 0.041 0.000 2.469 168 G HA2 -0.069 3.862 3.960 -0.048 0.000 0.219 168 G HA3 -0.069 3.862 3.960 -0.048 0.000 0.219 168 G C 1.783 176.587 174.900 -0.160 0.000 1.150 168 G CA 2.618 47.675 45.100 -0.072 0.000 0.763 168 G HN 0.950 nan 8.290 nan 0.000 0.561 169 T N 0.365 114.806 114.554 -0.189 0.000 2.635 169 T HA -0.156 4.165 4.350 -0.048 0.000 0.267 169 T C 2.117 176.679 174.700 -0.230 0.000 1.040 169 T CA 1.682 63.640 62.100 -0.237 0.000 1.156 169 T CB -0.276 68.474 68.868 -0.198 0.000 0.863 169 T HN 0.574 nan 8.240 nan 0.000 0.430 170 E N 0.550 120.629 120.200 -0.203 0.000 2.085 170 E HA -0.159 4.162 4.350 -0.048 0.000 0.194 170 E C 2.394 178.931 176.600 -0.104 0.000 0.994 170 E CA 1.381 57.634 56.400 -0.244 0.000 0.801 170 E CB -0.142 29.461 29.700 -0.162 0.000 0.743 170 E HN 0.323 nan 8.360 nan 0.000 0.453 171 S N 0.524 116.190 115.700 -0.057 0.000 2.359 171 S HA -0.193 4.248 4.470 -0.048 0.000 0.223 171 S C 1.935 176.484 174.600 -0.085 0.000 1.039 171 S CA 1.392 59.580 58.200 -0.020 0.000 1.042 171 S CB -0.350 62.849 63.200 -0.001 0.000 0.915 171 S HN 0.277 nan 8.310 nan 0.000 0.439 172 L N 1.089 122.198 121.223 -0.190 0.000 2.012 172 L HA -0.139 4.172 4.340 -0.048 0.000 0.210 172 L C 2.362 179.100 176.870 -0.222 0.000 1.073 172 L CA 1.109 55.737 54.840 -0.354 0.000 0.748 172 L CB -0.662 41.056 42.059 -0.568 0.000 0.891 172 L HN 0.304 nan 8.230 nan 0.000 0.431 173 L N -0.557 120.596 121.223 -0.116 0.000 1.989 173 L HA -0.274 4.037 4.340 -0.048 0.000 0.211 173 L C 2.615 179.625 176.870 0.233 0.000 1.071 173 L CA 1.465 56.389 54.840 0.140 0.000 0.749 173 L CB -0.636 41.477 42.059 0.089 0.000 0.890 173 L HN 0.289 nan 8.230 nan 0.000 0.431 174 L N -0.273 121.097 121.223 0.244 0.000 1.990 174 L HA -0.270 4.041 4.340 -0.048 0.000 0.213 174 L C 2.932 179.874 176.870 0.120 0.000 1.072 174 L CA 1.448 56.447 54.840 0.265 0.000 0.755 174 L CB -0.765 41.471 42.059 0.295 0.000 0.889 174 L HN 0.289 nan 8.230 nan 0.000 0.432 175 A N -0.294 122.571 122.820 0.074 0.000 1.859 175 A HA -0.281 4.009 4.320 -0.048 0.000 0.217 175 A C 2.307 179.949 177.584 0.098 0.000 1.198 175 A CA 2.113 54.180 52.037 0.050 0.000 0.629 175 A CB -0.534 18.390 19.000 -0.126 0.000 0.830 175 A HN 0.318 nan 8.150 nan 0.000 0.446 176 M N -0.538 119.135 119.600 0.122 0.000 2.073 176 M HA -0.168 4.283 4.480 -0.048 0.000 0.258 176 M C 2.180 178.526 176.300 0.076 0.000 1.070 176 M CA 1.908 57.334 55.300 0.210 0.000 1.103 176 M CB -1.182 31.559 32.600 0.237 0.000 1.321 176 M HN 0.426 nan 8.290 nan 0.000 0.405 177 K N 0.063 120.341 120.400 -0.203 0.000 2.044 177 K HA -0.146 4.145 4.320 -0.048 0.000 0.210 177 K C 1.902 178.404 176.600 -0.164 0.000 1.049 177 K CA 1.981 57.977 56.287 -0.486 0.000 0.927 177 K CB -0.471 31.517 32.500 -0.853 0.000 0.713 177 K HN 0.314 nan 8.250 nan 0.000 0.443 178 T N 0.492 114.983 114.554 -0.104 0.000 2.622 178 T HA -0.165 4.156 4.350 -0.048 0.000 0.266 178 T C 1.849 176.524 174.700 -0.041 0.000 1.047 178 T CA 1.826 63.862 62.100 -0.107 0.000 1.159 178 T CB -0.519 68.206 68.868 -0.238 0.000 0.863 178 T HN 0.319 nan 8.240 nan 0.000 0.422 179 Y N 1.132 121.505 120.300 0.122 0.000 2.193 179 Y HA -0.182 4.338 4.550 -0.050 0.000 0.285 179 Y C 2.821 178.856 175.900 0.225 0.000 1.166 179 Y CA 1.343 59.577 58.100 0.223 0.000 1.181 179 Y CB -0.169 38.408 38.460 0.195 0.000 0.976 179 Y HN 0.062 nan 8.280 nan 0.000 0.520 180 R N 0.707 121.353 120.500 0.243 0.000 2.088 180 R HA -0.201 4.110 4.340 -0.048 0.000 0.232 180 R C 1.623 177.950 176.300 0.045 0.000 1.136 180 R CA 2.336 58.516 56.100 0.133 0.000 0.926 180 R CB -0.399 29.956 30.300 0.093 0.000 0.837 180 R HN 0.252 nan 8.270 nan 0.000 0.429 181 D N -0.369 120.038 120.400 0.010 0.000 2.104 181 D HA -0.219 4.392 4.640 -0.048 0.000 0.194 181 D C 1.415 177.548 176.300 -0.278 0.000 0.994 181 D CA 1.389 55.364 54.000 -0.043 0.000 0.830 181 D CB -0.667 40.168 40.800 0.058 0.000 0.959 181 D HN 0.443 nan 8.370 nan 0.000 0.452 182 W N 2.026 122.963 121.300 -0.604 0.000 2.318 182 W HA -0.211 4.420 4.660 -0.049 0.000 0.313 182 W C 2.335 178.576 176.519 -0.463 0.000 1.221 182 W CA 2.603 59.355 57.345 -0.990 0.000 1.266 182 W CB -0.517 28.606 29.460 -0.562 0.000 1.150 182 W HN -0.034 nan 8.180 nan 0.000 0.496 183 A N 0.571 123.118 122.820 -0.456 0.000 1.969 183 A HA -0.135 4.156 4.320 -0.048 0.000 0.218 183 A C 2.044 179.373 177.584 -0.425 0.000 1.169 183 A CA 1.841 53.481 52.037 -0.661 0.000 0.635 183 A CB -0.913 17.942 19.000 -0.241 0.000 0.810 183 A HN 0.469 nan 8.150 nan 0.000 0.445 184 R N -0.051 120.295 120.500 -0.257 0.000 2.070 184 R HA -0.048 4.263 4.340 -0.048 0.000 0.232 184 R C 2.261 178.447 176.300 -0.190 0.000 1.138 184 R CA 1.809 57.809 56.100 -0.165 0.000 0.936 184 R CB -0.623 29.630 30.300 -0.078 0.000 0.839 184 R HN 0.331 nan 8.270 nan 0.000 0.429 185 A N -0.592 122.102 122.820 -0.211 0.000 1.940 185 A HA -0.156 4.135 4.320 -0.048 0.000 0.219 185 A C 2.195 179.667 177.584 -0.186 0.000 1.176 185 A CA 2.185 54.144 52.037 -0.130 0.000 0.631 185 A CB -0.830 18.166 19.000 -0.006 0.000 0.814 185 A HN 0.528 nan 8.150 nan 0.000 0.446 186 T N -1.369 112.948 114.554 -0.395 0.000 3.033 186 T HA 0.087 4.408 4.350 -0.048 0.000 0.248 186 T C 1.589 176.086 174.700 -0.339 0.000 1.040 186 T CA 1.170 63.026 62.100 -0.406 0.000 1.133 186 T CB 0.046 68.439 68.868 -0.792 0.000 0.895 186 T HN 0.511 nan 8.240 nan 0.000 0.465 187 K N -0.024 120.143 120.400 -0.389 0.000 2.402 187 K HA 0.349 4.640 4.320 -0.048 0.000 0.203 187 K C 1.262 177.761 176.600 -0.168 0.000 1.077 187 K CA 0.405 56.534 56.287 -0.264 0.000 1.051 187 K CB 1.206 33.520 32.500 -0.311 0.000 0.907 187 K HN 0.281 nan 8.250 nan 0.000 0.554 188 G N 2.559 111.261 108.800 -0.163 0.000 2.155 188 G HA2 -0.274 3.657 3.960 -0.048 0.000 0.257 188 G HA3 -0.274 3.657 3.960 -0.048 0.000 0.257 188 G C 0.221 175.072 174.900 -0.082 0.000 0.983 188 G CA 0.010 45.050 45.100 -0.100 0.000 0.676 188 G HN 0.268 nan 8.290 nan 0.000 0.528 189 I N 1.688 122.195 120.570 -0.106 0.000 2.598 189 I HA 0.191 4.332 4.170 -0.048 0.000 0.284 189 I C 1.695 177.787 176.117 -0.040 0.000 1.140 189 I CA 1.199 62.459 61.300 -0.067 0.000 1.420 189 I CB 0.812 38.767 38.000 -0.074 0.000 1.387 189 I HN 0.282 nan 8.210 nan 0.000 0.553 190 T N 1.167 115.712 114.554 -0.016 0.000 3.004 190 T HA 0.328 4.649 4.350 -0.048 0.000 0.266 190 T C 0.561 175.273 174.700 0.019 0.000 0.986 190 T CA -0.005 62.096 62.100 0.002 0.000 0.902 190 T CB 0.557 69.426 68.868 0.002 0.000 1.118 190 T HN 0.606 nan 8.240 nan 0.000 0.522 191 A N 2.635 125.466 122.820 0.018 0.000 3.218 191 A HA 0.689 4.980 4.320 -0.048 0.000 0.321 191 A C -2.956 174.649 177.584 0.036 0.000 1.012 191 A CA -1.539 50.515 52.037 0.029 0.000 0.948 191 A CB 0.040 19.054 19.000 0.022 0.000 1.050 191 A HN 0.213 nan 8.150 nan 0.000 0.492 192 P HA 0.219 nan 4.420 nan 0.000 0.266 192 P C -0.239 177.102 177.300 0.067 0.000 1.195 192 P CA 0.589 63.726 63.100 0.062 0.000 0.768 192 P CB 0.651 32.406 31.700 0.091 0.000 0.838 193 E N 0.702 120.937 120.200 0.058 0.000 2.343 193 E HA 0.748 5.069 4.350 -0.048 0.000 0.270 193 E C -1.175 175.454 176.600 0.047 0.000 0.895 193 E CA -1.162 55.268 56.400 0.049 0.000 0.767 193 E CB 2.411 32.127 29.700 0.026 0.000 1.248 193 E HN 0.363 nan 8.360 nan 0.000 0.440 194 A N 1.356 124.200 122.820 0.040 0.000 2.422 194 A HA 0.585 4.876 4.320 -0.048 0.000 0.302 194 A C -1.178 176.390 177.584 -0.028 0.000 1.041 194 A CA -0.630 51.419 52.037 0.020 0.000 0.708 194 A CB 1.391 20.433 19.000 0.070 0.000 1.257 194 A HN 0.290 nan 8.150 nan 0.000 0.414 195 V N 3.223 123.097 119.914 -0.067 0.000 2.313 195 V HA 0.555 4.646 4.120 -0.048 0.000 0.278 195 V C -0.020 175.987 176.094 -0.146 0.000 1.017 195 V CA -0.413 61.832 62.300 -0.092 0.000 0.823 195 V CB 0.763 32.534 31.823 -0.088 0.000 1.010 195 V HN 1.072 nan 8.190 nan 0.000 0.443 196 V N 3.600 123.404 119.914 -0.183 0.000 2.914 196 V HA 0.780 4.871 4.120 -0.048 0.000 0.314 196 V C -2.851 173.142 176.094 -0.168 0.000 1.084 196 V CA -3.084 59.056 62.300 -0.268 0.000 0.963 196 V CB 2.202 33.697 31.823 -0.547 0.000 1.025 196 V HN 0.554 nan 8.190 nan 0.000 0.432 197 P HA 0.116 nan 4.420 nan 0.000 0.269 197 P C 0.926 178.194 177.300 -0.054 0.000 1.209 197 P CA 0.124 63.182 63.100 -0.070 0.000 0.776 197 P CB 1.072 32.747 31.700 -0.042 0.000 0.876 198 V N 2.735 122.638 119.914 -0.018 0.000 2.546 198 V HA -0.252 3.839 4.120 -0.048 0.000 0.254 198 V C 1.859 177.966 176.094 0.021 0.000 1.076 198 V CA 2.874 65.177 62.300 0.006 0.000 1.087 198 V CB -1.134 30.705 31.823 0.027 0.000 0.674 198 V HN 0.725 nan 8.190 nan 0.000 0.470 199 S N 0.491 116.207 115.700 0.028 0.000 2.481 199 S HA 0.227 4.668 4.470 -0.048 0.000 0.231 199 S C 1.159 175.783 174.600 0.040 0.000 0.996 199 S CA 0.455 58.671 58.200 0.026 0.000 0.942 199 S CB -0.567 62.666 63.200 0.054 0.000 0.768 199 S HN 0.952 nan 8.310 nan 0.000 0.520 200 A N 3.122 125.961 122.820 0.032 0.000 2.561 200 A HA 0.099 4.390 4.320 -0.048 0.000 0.234 200 A C 0.539 178.287 177.584 0.273 0.000 1.055 200 A CA -0.083 52.012 52.037 0.097 0.000 0.756 200 A CB -0.462 18.413 19.000 -0.209 0.000 0.986 200 A HN 0.596 nan 8.150 nan 0.000 0.505 201 H N 1.787 121.080 119.070 0.371 0.000 3.092 201 H HA 0.053 4.581 4.556 -0.047 0.000 0.332 201 H C 1.483 176.959 175.328 0.246 0.000 1.029 201 H CA 0.832 57.030 56.048 0.249 0.000 1.376 201 H CB 0.752 30.600 29.762 0.144 0.000 1.329 201 H HN 0.728 nan 8.280 nan 0.000 0.598 202 A N 4.873 127.562 122.820 -0.218 0.000 2.070 202 A HA -0.127 4.164 4.320 -0.048 0.000 0.220 202 A C 2.451 180.109 177.584 0.125 0.000 1.159 202 A CA 1.399 53.412 52.037 -0.040 0.000 0.656 202 A CB -0.719 18.170 19.000 -0.184 0.000 0.800 202 A HN 0.814 nan 8.150 nan 0.000 0.453 203 A N -1.224 121.802 122.820 0.345 0.000 2.076 203 A HA -0.046 4.245 4.320 -0.048 0.000 0.220 203 A C 1.823 179.360 177.584 -0.077 0.000 1.160 203 A CA 1.270 53.339 52.037 0.053 0.000 0.653 203 A CB -0.784 18.159 19.000 -0.094 0.000 0.801 203 A HN 0.526 nan 8.150 nan 0.000 0.455 204 F N 0.303 120.299 119.950 0.076 0.000 2.171 204 F HA -0.165 4.345 4.527 -0.028 0.000 0.300 204 F C 2.160 177.974 175.800 0.024 0.000 1.090 204 F CA 1.594 59.623 58.000 0.048 0.000 1.293 204 F CB -0.045 38.994 39.000 0.064 0.000 1.013 204 F HN 0.260 nan 8.300 nan 0.000 0.486 205 D N 0.091 120.604 120.400 0.188 0.000 2.178 205 D HA -0.123 4.488 4.640 -0.048 0.000 0.202 205 D C 2.036 178.346 176.300 0.016 0.000 0.974 205 D CA 0.927 54.987 54.000 0.100 0.000 0.841 205 D CB -0.158 40.688 40.800 0.077 0.000 0.953 205 D HN 0.318 nan 8.370 nan 0.000 0.478 206 K N 1.114 121.458 120.400 -0.092 0.000 1.978 206 K HA -0.129 4.162 4.320 -0.048 0.000 0.214 206 K C 2.296 178.617 176.600 -0.465 0.000 1.049 206 K CA 1.255 57.326 56.287 -0.360 0.000 0.939 206 K CB -0.210 31.956 32.500 -0.556 0.000 0.721 206 K HN -0.027 nan 8.250 nan 0.000 0.441 207 A N 1.611 124.262 122.820 -0.283 0.000 1.915 207 A HA -0.289 4.002 4.320 -0.048 0.000 0.220 207 A C 2.390 180.079 177.584 0.176 0.000 1.198 207 A CA 2.440 54.500 52.037 0.038 0.000 0.647 207 A CB -1.066 18.086 19.000 0.254 0.000 0.825 207 A HN 0.432 nan 8.150 nan 0.000 0.456 208 A N -0.792 122.121 122.820 0.154 0.000 1.873 208 A HA -0.279 4.012 4.320 -0.048 0.000 0.218 208 A C 2.142 179.809 177.584 0.139 0.000 1.193 208 A CA 1.973 54.111 52.037 0.169 0.000 0.629 208 A CB -0.730 18.354 19.000 0.140 0.000 0.826 208 A HN 0.708 nan 8.150 nan 0.000 0.447 209 Q N -1.917 117.949 119.800 0.109 0.000 2.079 209 Q HA -0.150 4.161 4.340 -0.048 0.000 0.200 209 Q C 2.048 178.135 176.000 0.145 0.000 0.974 209 Q CA 1.529 57.410 55.803 0.130 0.000 0.840 209 Q CB -0.359 28.469 28.738 0.150 0.000 0.898 209 Q HN 0.749 nan 8.270 nan 0.000 0.430 210 Y N -0.246 119.917 120.300 -0.227 0.000 2.097 210 Y HA -0.180 4.330 4.550 -0.067 0.000 0.282 210 Y C 1.539 177.182 175.900 -0.428 0.000 1.152 210 Y CA 0.904 58.709 58.100 -0.490 0.000 1.136 210 Y CB -0.351 37.490 38.460 -1.032 0.000 0.975 210 Y HN 0.097 nan 8.280 nan 0.000 0.498 211 F N -1.268 118.845 119.950 0.271 0.000 2.653 211 F HA 0.406 4.897 4.527 -0.059 0.000 0.304 211 F C 1.423 177.302 175.800 0.132 0.000 1.092 211 F CA 0.116 58.225 58.000 0.181 0.000 1.279 211 F CB 0.226 39.339 39.000 0.188 0.000 1.044 211 F HN 0.037 nan 8.300 nan 0.000 0.564 212 G N 2.483 111.422 108.800 0.231 0.000 2.351 212 G HA2 -0.285 3.646 3.960 -0.048 0.000 0.297 212 G HA3 -0.285 3.646 3.960 -0.048 0.000 0.297 212 G C -0.428 174.572 174.900 0.167 0.000 1.054 212 G CA -0.227 44.971 45.100 0.163 0.000 1.123 212 G HN 0.398 nan 8.290 nan 0.000 0.512 213 I N -0.144 120.534 120.570 0.179 0.000 2.436 213 I HA 0.318 4.459 4.170 -0.048 0.000 0.289 213 I C 0.541 176.732 176.117 0.122 0.000 1.010 213 I CA -1.028 60.368 61.300 0.159 0.000 1.098 213 I CB 1.955 40.078 38.000 0.205 0.000 1.266 213 I HN 0.174 nan 8.210 nan 0.000 0.434 214 K N 6.270 126.725 120.400 0.090 0.000 2.402 214 K HA 0.221 4.512 4.320 -0.048 0.000 0.285 214 K C -1.002 175.638 176.600 0.066 0.000 1.054 214 K CA -0.382 55.946 56.287 0.068 0.000 1.001 214 K CB 0.580 33.109 32.500 0.049 0.000 0.946 214 K HN 0.424 nan 8.250 nan 0.000 0.473 215 L N 6.090 127.352 121.223 0.065 0.000 2.264 215 L HA 0.296 4.607 4.340 -0.048 0.000 0.289 215 L C -1.301 175.584 176.870 0.024 0.000 1.044 215 L CA -0.359 54.513 54.840 0.054 0.000 0.807 215 L CB 1.588 43.695 42.059 0.079 0.000 1.192 215 L HN 0.379 nan 8.230 nan 0.000 0.425 216 V N 6.161 126.075 119.914 -0.001 0.000 2.334 216 V HA 0.499 4.590 4.120 -0.048 0.000 0.281 216 V C 0.158 176.231 176.094 -0.035 0.000 1.016 216 V CA -0.659 61.633 62.300 -0.013 0.000 0.832 216 V CB 1.088 32.900 31.823 -0.019 0.000 0.999 216 V HN 0.645 nan 8.190 nan 0.000 0.439 217 R N 2.904 123.388 120.500 -0.025 0.000 2.221 217 R HA 0.510 4.821 4.340 -0.048 0.000 0.327 217 R C 0.420 176.702 176.300 -0.030 0.000 1.033 217 R CA -0.303 55.776 56.100 -0.036 0.000 0.887 217 R CB 1.517 31.807 30.300 -0.016 0.000 1.057 217 R HN 0.849 nan 8.270 nan 0.000 0.455 218 T N 0.762 115.292 114.554 -0.041 0.000 2.934 218 T HA 0.471 4.792 4.350 -0.048 0.000 0.283 218 T C -2.350 172.333 174.700 -0.027 0.000 1.005 218 T CA -2.313 59.766 62.100 -0.035 0.000 1.041 218 T CB 1.701 70.543 68.868 -0.043 0.000 1.042 218 T HN 0.187 nan 8.240 nan 0.000 0.505 219 P HA 0.324 nan 4.420 nan 0.000 0.272 219 P C -0.408 176.869 177.300 -0.038 0.000 1.230 219 P CA -0.595 62.487 63.100 -0.030 0.000 0.788 219 P CB 0.427 32.105 31.700 -0.037 0.000 0.949 220 L N 1.141 122.334 121.223 -0.051 0.000 2.400 220 L HA 0.409 4.720 4.340 -0.048 0.000 0.264 220 L C 0.861 177.659 176.870 -0.121 0.000 1.061 220 L CA -0.739 54.059 54.840 -0.070 0.000 0.799 220 L CB 0.605 42.623 42.059 -0.068 0.000 1.240 220 L HN 0.450 nan 8.230 nan 0.000 0.461 221 D N -0.177 120.149 120.400 -0.123 0.000 2.529 221 D HA 0.309 4.920 4.640 -0.048 0.000 0.273 221 D C 0.793 176.955 176.300 -0.230 0.000 1.197 221 D CA -0.232 53.686 54.000 -0.136 0.000 1.070 221 D CB 0.882 41.635 40.800 -0.078 0.000 1.134 221 D HN 0.507 nan 8.370 nan 0.000 0.590 222 A N -0.121 122.593 122.820 -0.178 0.000 1.986 222 A HA -0.194 4.097 4.320 -0.048 0.000 0.220 222 A C 1.242 178.719 177.584 -0.178 0.000 1.171 222 A CA 1.941 53.860 52.037 -0.197 0.000 0.640 222 A CB -0.841 18.099 19.000 -0.100 0.000 0.811 222 A HN 0.697 nan 8.150 nan 0.000 0.451 223 D N -3.322 117.036 120.400 -0.069 0.000 2.388 223 D HA 0.180 4.791 4.640 -0.048 0.000 0.221 223 D C -0.543 175.882 176.300 0.208 0.000 1.133 223 D CA -0.285 53.770 54.000 0.091 0.000 0.831 223 D CB -0.393 40.437 40.800 0.051 0.000 0.962 223 D HN 0.509 nan 8.370 nan 0.000 0.502 224 Y N 0.189 120.454 120.300 -0.059 0.000 4.032 224 Y HA -0.274 4.247 4.550 -0.049 0.000 0.230 224 Y C 0.393 176.296 175.900 0.005 0.000 1.202 224 Y CA 0.275 58.352 58.100 -0.038 0.000 1.878 224 Y CB -2.004 36.392 38.460 -0.107 0.000 1.586 224 Y HN 0.119 nan 8.280 nan 0.000 0.673 225 R N 0.539 121.079 120.500 0.067 0.000 2.720 225 R HA 0.797 5.108 4.340 -0.048 0.000 0.272 225 R C 0.368 176.675 176.300 0.012 0.000 0.991 225 R CA -0.417 55.710 56.100 0.045 0.000 1.010 225 R CB 1.215 31.531 30.300 0.026 0.000 1.141 225 R HN 0.202 nan 8.270 nan 0.000 0.494 226 A N 1.685 124.511 122.820 0.010 0.000 2.546 226 A HA -0.066 4.225 4.320 -0.048 0.000 0.243 226 A C 0.081 177.653 177.584 -0.019 0.000 1.063 226 A CA 0.100 52.132 52.037 -0.008 0.000 0.757 226 A CB -0.052 18.939 19.000 -0.015 0.000 0.991 226 A HN 0.662 nan 8.150 nan 0.000 0.503 227 D N 3.035 123.418 120.400 -0.029 0.000 2.352 227 D HA 0.197 4.808 4.640 -0.048 0.000 0.245 227 D C 1.031 177.314 176.300 -0.027 0.000 1.224 227 D CA -0.190 53.791 54.000 -0.031 0.000 0.879 227 D CB 0.952 41.729 40.800 -0.038 0.000 1.057 227 D HN 0.143 nan 8.370 nan 0.000 0.491 228 V N 4.584 124.486 119.914 -0.021 0.000 2.453 228 V HA -0.174 3.917 4.120 -0.048 0.000 0.247 228 V C 2.515 178.599 176.094 -0.017 0.000 1.048 228 V CA 1.701 63.990 62.300 -0.018 0.000 1.049 228 V CB -0.740 31.077 31.823 -0.010 0.000 0.672 228 V HN 0.677 nan 8.190 nan 0.000 0.457 229 A N 0.603 123.415 122.820 -0.014 0.000 1.865 229 A HA -0.190 4.101 4.320 -0.048 0.000 0.217 229 A C 2.490 180.064 177.584 -0.017 0.000 1.191 229 A CA 2.361 54.392 52.037 -0.011 0.000 0.623 229 A CB -0.991 18.002 19.000 -0.011 0.000 0.826 229 A HN 0.577 nan 8.150 nan 0.000 0.444 230 A N -0.793 122.013 122.820 -0.023 0.000 1.917 230 A HA -0.224 4.067 4.320 -0.048 0.000 0.219 230 A C 2.308 179.871 177.584 -0.034 0.000 1.182 230 A CA 2.092 54.112 52.037 -0.027 0.000 0.633 230 A CB -0.586 18.396 19.000 -0.030 0.000 0.819 230 A HN 0.560 nan 8.150 nan 0.000 0.448 231 M N -1.593 117.984 119.600 -0.039 0.000 2.086 231 M HA -0.184 4.267 4.480 -0.048 0.000 0.261 231 M C 2.465 178.725 176.300 -0.066 0.000 1.067 231 M CA 2.071 57.338 55.300 -0.054 0.000 1.116 231 M CB -0.351 32.216 32.600 -0.055 0.000 1.348 231 M HN 0.568 nan 8.290 nan 0.000 0.407 232 R N 0.757 121.228 120.500 -0.047 0.000 2.096 232 R HA -0.210 4.101 4.340 -0.048 0.000 0.240 232 R C 1.687 177.959 176.300 -0.047 0.000 1.139 232 R CA 2.128 58.202 56.100 -0.045 0.000 0.952 232 R CB -0.241 30.067 30.300 0.013 0.000 0.854 232 R HN 0.432 nan 8.270 nan 0.000 0.436 233 E N -0.395 119.789 120.200 -0.027 0.000 2.209 233 E HA -0.172 4.149 4.350 -0.048 0.000 0.196 233 E C 1.723 178.303 176.600 -0.033 0.000 0.993 233 E CA 1.206 57.594 56.400 -0.020 0.000 0.819 233 E CB -0.032 29.659 29.700 -0.014 0.000 0.745 233 E HN 0.519 nan 8.360 nan 0.000 0.477 234 A N 1.074 123.864 122.820 -0.049 0.000 2.081 234 A HA 0.067 4.358 4.320 -0.048 0.000 0.214 234 A C 1.205 178.748 177.584 -0.068 0.000 1.158 234 A CA -0.190 51.817 52.037 -0.050 0.000 0.724 234 A CB -0.390 18.581 19.000 -0.049 0.000 0.826 234 A HN 0.295 nan 8.150 nan 0.000 0.463 235 I N -1.415 119.087 120.570 -0.114 0.000 2.754 235 I HA 0.496 4.637 4.170 -0.048 0.000 0.285 235 I C -0.046 176.012 176.117 -0.099 0.000 1.166 235 I CA 0.688 61.894 61.300 -0.156 0.000 1.417 235 I CB 0.913 38.708 38.000 -0.342 0.000 1.382 235 I HN -0.015 nan 8.210 nan 0.000 0.588 236 T N 4.952 119.468 114.554 -0.063 0.000 2.841 236 T HA 0.543 4.864 4.350 -0.048 0.000 0.296 236 T C -2.317 172.384 174.700 0.002 0.000 1.166 236 T CA -1.199 60.890 62.100 -0.018 0.000 1.007 236 T CB 1.772 70.634 68.868 -0.011 0.000 1.253 236 T HN 0.494 nan 8.240 nan 0.000 0.511 237 P HA 0.056 nan 4.420 nan 0.000 0.226 237 P C 0.762 178.067 177.300 0.009 0.000 1.146 237 P CA 0.793 63.906 63.100 0.021 0.000 0.773 237 P CB 0.200 31.909 31.700 0.016 0.000 0.772 238 N N -2.157 116.546 118.700 0.006 0.000 2.236 238 N HA 0.036 4.747 4.740 -0.048 0.000 0.196 238 N C 0.020 175.538 175.510 0.013 0.000 1.114 238 N CA 0.408 53.461 53.050 0.005 0.000 0.859 238 N CB -0.037 38.455 38.487 0.008 0.000 0.982 238 N HN 0.062 nan 8.380 nan 0.000 0.493 239 T N 1.060 115.619 114.554 0.008 0.000 2.817 239 T HA 0.068 4.389 4.350 -0.048 0.000 0.295 239 T C 1.783 176.508 174.700 0.042 0.000 0.958 239 T CA -0.041 62.065 62.100 0.009 0.000 1.157 239 T CB 1.340 70.189 68.868 -0.032 0.000 0.898 239 T HN 0.042 nan 8.240 nan 0.000 0.536 240 V N 2.282 122.239 119.914 0.072 0.000 3.565 240 V HA 0.536 4.627 4.120 -0.048 0.000 0.260 240 V C 0.509 176.673 176.094 0.116 0.000 1.231 240 V CA 0.139 62.536 62.300 0.162 0.000 1.100 240 V CB 0.142 32.089 31.823 0.208 0.000 0.807 240 V HN 0.565 nan 8.190 nan 0.000 0.454 241 V N 0.342 120.243 119.914 -0.022 0.000 3.167 241 V HA 0.668 4.759 4.120 -0.048 0.000 0.293 241 V C -1.237 174.779 176.094 -0.129 0.000 1.379 241 V CA 0.010 62.192 62.300 -0.198 0.000 1.019 241 V CB 2.301 33.854 31.823 -0.450 0.000 1.115 241 V HN 0.645 nan 8.190 nan 0.000 0.442 242 V N 2.501 122.329 119.914 -0.143 0.000 2.960 242 V HA 1.112 5.203 4.120 -0.048 0.000 0.315 242 V C -0.100 175.944 176.094 -0.082 0.000 1.087 242 V CA -0.135 62.100 62.300 -0.108 0.000 0.982 242 V CB 1.445 33.212 31.823 -0.092 0.000 1.039 242 V HN 1.966 nan 8.190 nan 0.000 0.437 243 A N 0.990 123.755 122.820 -0.091 0.000 2.527 243 A HA 1.064 5.355 4.320 -0.048 0.000 0.293 243 A C -0.138 177.414 177.584 -0.052 0.000 1.117 243 A CA -0.267 51.753 52.037 -0.029 0.000 0.723 243 A CB 1.827 20.802 19.000 -0.042 0.000 1.313 243 A HN 2.117 nan 8.150 nan 0.000 0.411 244 G N -0.297 108.508 108.800 0.008 0.000 2.696 244 G HA2 0.571 4.502 3.960 -0.048 0.000 0.295 244 G HA3 0.571 4.502 3.960 -0.048 0.000 0.295 244 G C -0.914 174.018 174.900 0.054 0.000 1.398 244 G CA -0.327 44.777 45.100 0.006 0.000 0.920 244 G HN 0.922 nan 8.290 nan 0.000 0.492 245 S N -0.411 115.324 115.700 0.058 0.000 2.508 245 S HA 0.683 5.124 4.470 -0.048 0.000 0.284 245 S C 0.173 174.789 174.600 0.026 0.000 1.192 245 S CA -0.273 57.976 58.200 0.082 0.000 1.070 245 S CB 1.822 65.088 63.200 0.110 0.000 1.004 245 S HN 1.395 nan 8.310 nan 0.000 0.493 246 A N 4.033 126.855 122.820 0.004 0.000 2.978 246 A HA 0.662 4.953 4.320 -0.048 0.000 0.341 246 A C -2.897 174.631 177.584 -0.094 0.000 1.105 246 A CA -1.439 50.541 52.037 -0.095 0.000 0.819 246 A CB 0.198 19.101 19.000 -0.162 0.000 1.080 246 A HN 0.514 nan 8.150 nan 0.000 0.476 247 P HA 0.536 nan 4.420 nan 0.000 0.304 247 P C 0.526 177.826 177.300 -0.001 0.000 1.310 247 P CA -0.368 62.693 63.100 -0.064 0.000 0.796 247 P CB 0.859 32.452 31.700 -0.179 0.000 1.297 248 G N -1.290 107.513 108.800 0.005 0.000 2.503 248 G HA2 0.080 4.011 3.960 -0.048 0.000 0.257 248 G HA3 0.080 4.011 3.960 -0.048 0.000 0.257 248 G C 0.131 175.064 174.900 0.056 0.000 1.214 248 G CA -0.182 44.957 45.100 0.064 0.000 0.839 248 G HN 0.540 nan 8.290 nan 0.000 0.559 249 Y N 2.678 122.991 120.300 0.023 0.000 2.163 249 Y HA -0.028 4.503 4.550 -0.032 0.000 0.288 249 Y C -0.012 175.831 175.900 -0.095 0.000 1.136 249 Y CA 1.722 59.841 58.100 0.032 0.000 1.147 249 Y CB -0.667 37.864 38.460 0.119 0.000 0.987 249 Y HN 0.438 nan 8.280 nan 0.000 0.509 250 P HA -0.180 nan 4.420 nan 0.000 0.212 250 P C 0.521 177.446 177.300 -0.626 0.000 1.178 250 P CA 2.621 65.335 63.100 -0.644 0.000 0.915 250 P CB -0.138 31.097 31.700 -0.776 0.000 0.788 251 H N -3.932 115.024 119.070 -0.189 0.000 2.893 251 H HA 0.412 4.941 4.556 -0.045 0.000 0.270 251 H C 1.166 176.359 175.328 -0.226 0.000 1.095 251 H CA 0.229 56.145 56.048 -0.221 0.000 1.186 251 H CB 0.214 29.831 29.762 -0.242 0.000 1.562 251 H HN 0.125 nan 8.280 nan 0.000 0.536 252 G N 1.765 110.471 108.800 -0.158 0.000 2.153 252 G HA2 -0.312 3.619 3.960 -0.048 0.000 0.252 252 G HA3 -0.312 3.619 3.960 -0.048 0.000 0.252 252 G C 0.415 175.163 174.900 -0.254 0.000 0.994 252 G CA 0.484 45.404 45.100 -0.300 0.000 0.698 252 G HN 0.481 nan 8.290 nan 0.000 0.521 253 V N -1.911 117.937 119.914 -0.110 0.000 2.743 253 V HA 0.833 4.924 4.120 -0.048 0.000 0.301 253 V C 0.714 176.776 176.094 -0.053 0.000 1.057 253 V CA -0.924 61.337 62.300 -0.066 0.000 1.006 253 V CB 2.054 33.881 31.823 0.007 0.000 1.024 253 V HN 0.522 nan 8.190 nan 0.000 0.473 254 V N 3.977 123.864 119.914 -0.045 0.000 2.465 254 V HA 0.349 4.440 4.120 -0.048 0.000 0.279 254 V C 0.261 176.350 176.094 -0.008 0.000 1.045 254 V CA -0.362 61.914 62.300 -0.040 0.000 0.938 254 V CB 1.046 32.830 31.823 -0.064 0.000 0.986 254 V HN 1.027 nan 8.190 nan 0.000 0.467 255 D N 5.617 126.018 120.400 0.001 0.000 2.371 255 D HA 0.209 4.820 4.640 -0.048 0.000 0.242 255 D C -2.198 174.109 176.300 0.011 0.000 1.218 255 D CA -1.456 52.550 54.000 0.010 0.000 0.945 255 D CB 0.765 41.570 40.800 0.009 0.000 1.137 255 D HN 0.308 nan 8.370 nan 0.000 0.464 256 P HA 0.052 nan 4.420 nan 0.000 0.235 256 P C 0.957 178.261 177.300 0.007 0.000 1.720 256 P CA -0.056 63.049 63.100 0.008 0.000 1.003 256 P CB -0.153 31.548 31.700 0.002 0.000 1.968 257 I N 1.534 122.114 120.570 0.017 0.000 2.194 257 I HA -0.173 3.968 4.170 -0.048 0.000 0.246 257 I C -0.611 175.505 176.117 -0.002 0.000 1.093 257 I CA 1.691 62.998 61.300 0.012 0.000 1.355 257 I CB -2.584 35.442 38.000 0.043 0.000 1.046 257 I HN 0.195 nan 8.210 nan 0.000 0.413 258 P HA -0.156 nan 4.420 nan 0.000 0.214 258 P C 1.529 178.827 177.300 -0.003 0.000 1.163 258 P CA 1.523 64.620 63.100 -0.005 0.000 0.883 258 P CB -0.189 31.511 31.700 -0.000 0.000 0.788 259 E N -0.228 119.972 120.200 0.001 0.000 2.208 259 E HA -0.099 4.222 4.350 -0.048 0.000 0.193 259 E C 2.127 178.729 176.600 0.005 0.000 0.988 259 E CA 0.996 57.398 56.400 0.004 0.000 0.828 259 E CB -1.146 28.557 29.700 0.004 0.000 0.763 259 E HN 0.303 nan 8.360 nan 0.000 0.478 260 I N 1.801 122.369 120.570 -0.003 0.000 2.202 260 I HA -0.204 3.937 4.170 -0.048 0.000 0.242 260 I C 2.639 178.751 176.117 -0.007 0.000 1.091 260 I CA 1.229 62.524 61.300 -0.009 0.000 1.368 260 I CB -0.431 37.558 38.000 -0.019 0.000 1.058 260 I HN 0.082 nan 8.210 nan 0.000 0.410 261 A N 0.636 123.449 122.820 -0.012 0.000 2.070 261 A HA -0.062 4.229 4.320 -0.048 0.000 0.220 261 A C 2.466 180.054 177.584 0.007 0.000 1.159 261 A CA 1.631 53.661 52.037 -0.012 0.000 0.656 261 A CB -0.553 18.431 19.000 -0.028 0.000 0.800 261 A HN 0.453 nan 8.150 nan 0.000 0.453 262 A N -0.330 122.497 122.820 0.012 0.000 1.872 262 A HA 0.056 4.347 4.320 -0.048 0.000 0.214 262 A C 2.115 179.729 177.584 0.051 0.000 1.187 262 A CA 1.163 53.214 52.037 0.023 0.000 0.614 262 A CB -0.603 18.407 19.000 0.016 0.000 0.826 262 A HN 0.450 nan 8.150 nan 0.000 0.442 263 L N -0.458 120.802 121.223 0.062 0.000 2.021 263 L HA -0.295 4.016 4.340 -0.048 0.000 0.215 263 L C 2.966 179.944 176.870 0.179 0.000 1.074 263 L CA 1.801 56.715 54.840 0.123 0.000 0.760 263 L CB -0.607 41.487 42.059 0.058 0.000 0.889 263 L HN 0.478 nan 8.230 nan 0.000 0.433 264 A N -0.285 122.584 122.820 0.081 0.000 1.841 264 A HA -0.272 4.019 4.320 -0.048 0.000 0.216 264 A C 2.454 180.104 177.584 0.109 0.000 1.199 264 A CA 2.272 54.350 52.037 0.069 0.000 0.621 264 A CB -1.099 17.907 19.000 0.010 0.000 0.835 264 A HN 0.553 nan 8.150 nan 0.000 0.445 265 A N -0.564 122.300 122.820 0.074 0.000 1.917 265 A HA -0.248 4.043 4.320 -0.048 0.000 0.219 265 A C 2.052 179.674 177.584 0.063 0.000 1.182 265 A CA 2.018 54.094 52.037 0.065 0.000 0.633 265 A CB -0.699 18.325 19.000 0.040 0.000 0.819 265 A HN 0.718 nan 8.150 nan 0.000 0.448 266 E N -1.250 118.980 120.200 0.051 0.000 2.267 266 E HA -0.253 4.068 4.350 -0.048 0.000 0.197 266 E C 1.089 177.599 176.600 -0.149 0.000 0.998 266 E CA 1.404 57.778 56.400 -0.044 0.000 0.830 266 E CB -0.100 29.559 29.700 -0.068 0.000 0.751 266 E HN 0.844 nan 8.360 nan 0.000 0.491 267 H N -1.834 117.255 119.070 0.031 0.000 2.827 267 H HA 0.279 4.806 4.556 -0.048 0.000 0.269 267 H C 0.811 176.178 175.328 0.064 0.000 1.031 267 H CA 0.530 56.601 56.048 0.038 0.000 1.202 267 H CB 1.482 31.262 29.762 0.030 0.000 1.511 267 H HN 0.256 nan 8.280 nan 0.000 0.517 268 G N 1.489 110.394 108.800 0.174 0.000 2.246 268 G HA2 -0.272 3.659 3.960 -0.048 0.000 0.273 268 G HA3 -0.272 3.659 3.960 -0.048 0.000 0.273 268 G C 0.280 175.348 174.900 0.280 0.000 1.055 268 G CA 0.699 45.913 45.100 0.191 0.000 0.851 268 G HN 0.557 nan 8.290 nan 0.000 0.500 269 I N -2.768 117.939 120.570 0.228 0.000 3.023 269 I HA 0.913 5.054 4.170 -0.048 0.000 0.312 269 I C 0.853 177.007 176.117 0.063 0.000 1.056 269 I CA -1.102 60.342 61.300 0.239 0.000 1.033 269 I CB 1.608 39.691 38.000 0.139 0.000 1.233 269 I HN 0.191 nan 8.210 nan 0.000 0.462 270 G N 0.916 109.658 108.800 -0.096 0.000 2.491 270 G HA2 0.341 4.272 3.960 -0.048 0.000 0.242 270 G HA3 0.341 4.272 3.960 -0.048 0.000 0.242 270 G C -0.834 173.876 174.900 -0.318 0.000 1.266 270 G CA -0.278 44.572 45.100 -0.416 0.000 0.844 270 G HN 0.810 nan 8.290 nan 0.000 0.571 271 C N 2.816 122.004 119.300 -0.187 0.000 2.316 271 C HA 0.627 5.058 4.460 -0.048 0.000 0.324 271 C C -0.318 174.668 174.990 -0.007 0.000 1.226 271 C CA -1.002 57.958 59.018 -0.097 0.000 1.450 271 C CB -0.465 27.246 27.740 -0.049 0.000 2.123 271 C HN 0.920 nan 8.230 nan 0.000 0.454 272 H N 3.736 122.771 119.070 -0.058 0.000 2.476 272 H HA 0.676 5.203 4.556 -0.048 0.000 0.328 272 H C -0.858 174.498 175.328 0.045 0.000 1.073 272 H CA -0.270 55.818 56.048 0.066 0.000 1.229 272 H CB 1.327 31.219 29.762 0.216 0.000 1.432 272 H HN 0.506 nan 8.280 nan 0.000 0.477 273 V N 5.190 124.748 119.914 -0.593 0.000 2.370 273 V HA 0.081 4.171 4.120 -0.048 0.000 0.279 273 V C -0.001 175.825 176.094 -0.447 0.000 1.029 273 V CA -0.767 61.316 62.300 -0.361 0.000 0.870 273 V CB 1.140 32.806 31.823 -0.261 0.000 0.984 273 V HN 0.831 nan 8.190 nan 0.000 0.451 274 D N 4.723 125.120 120.400 -0.005 0.000 2.422 274 D HA 0.412 5.023 4.640 -0.048 0.000 0.227 274 D C 0.481 176.821 176.300 0.067 0.000 1.190 274 D CA -0.167 53.922 54.000 0.149 0.000 0.905 274 D CB 1.297 42.308 40.800 0.351 0.000 1.034 274 D HN 0.643 nan 8.370 nan 0.000 0.507 275 A N 3.316 126.148 122.820 0.020 0.000 2.713 275 A HA 0.176 4.467 4.320 -0.048 0.000 0.296 275 A C 1.914 179.531 177.584 0.054 0.000 1.255 275 A CA -0.458 51.595 52.037 0.027 0.000 0.955 275 A CB -0.563 18.461 19.000 0.040 0.000 1.149 275 A HN 0.697 nan 8.150 nan 0.000 0.538 276 C N -1.412 117.927 119.300 0.065 0.000 2.413 276 C HA -0.112 4.319 4.460 -0.048 0.000 0.276 276 C C 2.382 177.424 174.990 0.087 0.000 1.248 276 C CA 1.432 60.477 59.018 0.045 0.000 1.742 276 C CB -0.926 26.813 27.740 -0.002 0.000 2.017 276 C HN 0.715 nan 8.230 nan 0.000 0.481 277 L N 0.930 122.251 121.223 0.164 0.000 2.145 277 L HA 0.232 4.543 4.340 -0.048 0.000 0.201 277 L C 2.373 179.474 176.870 0.385 0.000 1.075 277 L CA 2.350 57.380 54.840 0.316 0.000 0.773 277 L CB -1.263 40.994 42.059 0.329 0.000 0.936 277 L HN 0.281 nan 8.230 nan 0.000 0.451 278 G N -1.737 107.212 108.800 0.248 0.000 2.880 278 G HA2 0.028 3.959 3.960 -0.048 0.000 0.209 278 G HA3 0.028 3.959 3.960 -0.048 0.000 0.209 278 G C 1.455 176.309 174.900 -0.076 0.000 1.157 278 G CA 0.401 45.587 45.100 0.144 0.000 0.779 278 G HN 0.542 nan 8.290 nan 0.000 0.539 279 G N 0.877 109.684 108.800 0.012 0.000 2.505 279 G HA2 -0.236 3.695 3.960 -0.048 0.000 0.220 279 G HA3 -0.236 3.695 3.960 -0.048 0.000 0.220 279 G C 1.150 175.925 174.900 -0.209 0.000 1.145 279 G CA 0.546 45.612 45.100 -0.056 0.000 0.761 279 G HN 0.404 nan 8.290 nan 0.000 0.571 280 F N -0.065 119.826 119.950 -0.099 0.000 2.639 280 F HA 0.336 4.833 4.527 -0.050 0.000 0.302 280 F C 1.725 177.546 175.800 0.035 0.000 1.097 280 F CA -0.382 57.577 58.000 -0.067 0.000 1.294 280 F CB 0.606 39.532 39.000 -0.124 0.000 1.027 280 F HN 0.244 nan 8.300 nan 0.000 0.550 281 I N -4.159 116.360 120.570 -0.085 0.000 4.197 281 I HA 0.142 4.283 4.170 -0.048 0.000 0.307 281 I C 1.481 177.443 176.117 -0.258 0.000 1.236 281 I CA 0.684 61.866 61.300 -0.196 0.000 1.321 281 I CB -0.472 36.992 38.000 -0.893 0.000 1.309 281 I HN -0.168 nan 8.210 nan 0.000 0.450 282 L N 1.859 122.861 121.223 -0.368 0.000 2.013 282 L HA -0.028 4.283 4.340 -0.048 0.000 0.212 282 L C -0.318 176.418 176.870 -0.224 0.000 1.073 282 L CA 2.571 57.204 54.840 -0.345 0.000 0.753 282 L CB -2.249 39.382 42.059 -0.713 0.000 0.890 282 L HN 0.218 nan 8.230 nan 0.000 0.432 283 P HA -0.174 nan 4.420 nan 0.000 0.218 283 P C 1.042 178.026 177.300 -0.525 0.000 1.148 283 P CA 1.591 64.374 63.100 -0.527 0.000 0.822 283 P CB -0.182 30.901 31.700 -1.029 0.000 0.784 284 W N -0.755 120.534 121.300 -0.018 0.000 2.640 284 W HA 0.316 4.945 4.660 -0.052 0.000 0.268 284 W C 2.443 178.972 176.519 0.017 0.000 1.263 284 W CA 0.337 57.688 57.345 0.010 0.000 1.344 284 W CB -1.253 28.222 29.460 0.025 0.000 1.093 284 W HN -0.175 nan 8.180 nan 0.000 0.603 285 A N 0.899 123.790 122.820 0.119 0.000 1.933 285 A HA -0.239 4.052 4.320 -0.048 0.000 0.218 285 A C 1.868 179.567 177.584 0.192 0.000 1.175 285 A CA 1.976 54.066 52.037 0.088 0.000 0.628 285 A CB -0.805 18.140 19.000 -0.092 0.000 0.814 285 A HN 0.396 nan 8.150 nan 0.000 0.444 286 E N -0.517 119.742 120.200 0.098 0.000 2.023 286 E HA -0.231 4.090 4.350 -0.048 0.000 0.196 286 E C 2.144 178.806 176.600 0.103 0.000 1.003 286 E CA 1.287 57.742 56.400 0.091 0.000 0.809 286 E CB -0.126 29.599 29.700 0.042 0.000 0.755 286 E HN 0.479 nan 8.360 nan 0.000 0.449 287 R N -0.418 120.144 120.500 0.103 0.000 2.397 287 R HA -0.098 4.213 4.340 -0.048 0.000 0.213 287 R C 1.248 177.637 176.300 0.148 0.000 1.102 287 R CA 0.421 56.595 56.100 0.124 0.000 1.040 287 R CB 0.073 30.481 30.300 0.180 0.000 0.844 287 R HN 0.157 nan 8.270 nan 0.000 0.478 288 L N -1.910 119.425 121.223 0.187 0.000 2.766 288 L HA 0.366 4.677 4.340 -0.048 0.000 0.242 288 L C 1.061 178.004 176.870 0.121 0.000 1.136 288 L CA 1.045 56.013 54.840 0.214 0.000 0.933 288 L CB 1.103 43.377 42.059 0.358 0.000 1.241 288 L HN 0.281 nan 8.230 nan 0.000 0.522 289 G N -1.801 107.045 108.800 0.076 0.000 2.195 289 G HA2 -0.303 3.628 3.960 -0.048 0.000 0.224 289 G HA3 -0.303 3.628 3.960 -0.048 0.000 0.224 289 G C 0.100 174.921 174.900 -0.131 0.000 0.990 289 G CA -0.013 45.049 45.100 -0.063 0.000 0.639 289 G HN 0.216 nan 8.290 nan 0.000 0.514 290 Y N 1.139 121.456 120.300 0.027 0.000 2.301 290 Y HA 0.496 5.019 4.550 -0.046 0.000 0.328 290 Y C -1.777 174.135 175.900 0.021 0.000 1.242 290 Y CA -1.860 56.255 58.100 0.025 0.000 1.323 290 Y CB 0.648 39.127 38.460 0.030 0.000 1.266 290 Y HN -0.038 nan 8.280 nan 0.000 0.527 291 P HA 0.162 nan 4.420 nan 0.000 0.274 291 P C -1.156 176.198 177.300 0.089 0.000 1.470 291 P CA -0.024 63.134 63.100 0.096 0.000 1.001 291 P CB 0.623 32.366 31.700 0.072 0.000 1.332 292 V N 5.473 125.434 119.914 0.079 0.000 2.577 292 V HA 0.608 4.699 4.120 -0.048 0.000 0.303 292 V C -2.674 173.469 176.094 0.081 0.000 1.042 292 V CA -2.663 59.674 62.300 0.061 0.000 0.872 292 V CB 1.993 33.835 31.823 0.032 0.000 0.998 292 V HN 0.223 nan 8.190 nan 0.000 0.423 293 P HA 0.386 nan 4.420 nan 0.000 0.272 293 P C -2.831 174.563 177.300 0.157 0.000 1.223 293 P CA -1.451 61.700 63.100 0.085 0.000 0.784 293 P CB -0.238 31.501 31.700 0.064 0.000 0.923 294 P HA -0.002 nan 4.420 nan 0.000 0.263 294 P C -0.286 177.043 177.300 0.048 0.000 1.195 294 P CA 0.460 63.568 63.100 0.014 0.000 0.762 294 P CB -0.206 31.461 31.700 -0.055 0.000 0.799 295 F N 0.605 120.481 119.950 -0.123 0.000 2.856 295 F HA 0.313 4.809 4.527 -0.050 0.000 0.338 295 F C 0.141 175.810 175.800 -0.218 0.000 1.100 295 F CA -0.557 57.356 58.000 -0.144 0.000 1.150 295 F CB 0.012 38.935 39.000 -0.128 0.000 1.101 295 F HN 0.125 nan 8.300 nan 0.000 0.548 296 D N -0.085 119.774 120.400 -0.902 0.000 2.577 296 D HA 0.224 4.835 4.640 -0.048 0.000 0.248 296 D C 0.472 176.447 176.300 -0.541 0.000 1.181 296 D CA -0.646 52.848 54.000 -0.844 0.000 1.083 296 D CB -0.397 39.776 40.800 -1.044 0.000 1.198 296 D HN -0.122 nan 8.370 nan 0.000 0.626 297 F N -0.280 119.481 119.950 -0.314 0.000 2.722 297 F HA 0.190 4.687 4.527 -0.050 0.000 0.298 297 F C 2.218 177.907 175.800 -0.185 0.000 1.175 297 F CA 0.244 58.119 58.000 -0.207 0.000 1.462 297 F CB -0.404 38.489 39.000 -0.177 0.000 1.111 297 F HN 0.071 nan 8.300 nan 0.000 0.592 298 R N -0.038 120.409 120.500 -0.089 0.000 2.152 298 R HA -0.055 4.256 4.340 -0.048 0.000 0.232 298 R C 0.347 176.610 176.300 -0.061 0.000 1.117 298 R CA 0.619 56.664 56.100 -0.092 0.000 0.981 298 R CB -0.289 29.920 30.300 -0.152 0.000 0.870 298 R HN 0.213 nan 8.270 nan 0.000 0.451 299 L N 1.012 122.193 121.223 -0.070 0.000 2.281 299 L HA 0.128 4.439 4.340 -0.048 0.000 0.285 299 L C 1.243 178.113 176.870 -0.000 0.000 1.074 299 L CA -0.241 54.573 54.840 -0.043 0.000 0.817 299 L CB 1.242 43.262 42.059 -0.065 0.000 1.168 299 L HN 0.066 nan 8.230 nan 0.000 0.434 300 E N 2.970 123.173 120.200 0.006 0.000 2.114 300 E HA -0.219 4.102 4.350 -0.048 0.000 0.199 300 E C 1.908 178.528 176.600 0.033 0.000 1.008 300 E CA 1.599 58.012 56.400 0.022 0.000 0.810 300 E CB 0.108 29.816 29.700 0.013 0.000 0.739 300 E HN 1.012 nan 8.360 nan 0.000 0.456 301 G N 0.810 109.620 108.800 0.017 0.000 2.408 301 G HA2 -0.160 3.771 3.960 -0.048 0.000 0.217 301 G HA3 -0.160 3.771 3.960 -0.048 0.000 0.217 301 G C 0.788 175.697 174.900 0.014 0.000 1.150 301 G CA 0.147 45.257 45.100 0.017 0.000 0.776 301 G HN 0.071 nan 8.290 nan 0.000 0.542 302 V N 2.178 122.089 119.914 -0.005 0.000 2.475 302 V HA 0.119 4.210 4.120 -0.048 0.000 0.292 302 V C 1.677 177.826 176.094 0.091 0.000 1.003 302 V CA 1.237 63.512 62.300 -0.041 0.000 1.120 302 V CB 0.658 32.365 31.823 -0.193 0.000 0.937 302 V HN 0.503 nan 8.190 nan 0.000 0.476 303 T N 0.063 114.689 114.554 0.120 0.000 3.015 303 T HA 0.192 4.513 4.350 -0.048 0.000 0.250 303 T C 0.580 175.507 174.700 0.378 0.000 1.057 303 T CA 0.443 62.690 62.100 0.245 0.000 1.066 303 T CB 0.326 69.302 68.868 0.181 0.000 0.959 303 T HN 0.778 nan 8.240 nan 0.000 0.488 304 S N 0.136 115.982 115.700 0.244 0.000 2.537 304 S HA 0.717 5.158 4.470 -0.048 0.000 0.270 304 S C -1.348 173.103 174.600 -0.248 0.000 1.142 304 S CA -0.597 57.677 58.200 0.124 0.000 0.870 304 S CB 2.100 65.421 63.200 0.201 0.000 1.112 304 S HN 0.847 nan 8.310 nan 0.000 0.466 305 V N 1.165 120.867 119.914 -0.353 0.000 2.932 305 V HA 0.902 4.993 4.120 -0.048 0.000 0.307 305 V C -0.839 175.121 176.094 -0.224 0.000 1.147 305 V CA 0.030 62.021 62.300 -0.516 0.000 0.951 305 V CB 2.004 33.467 31.823 -0.601 0.000 1.031 305 V HN 1.586 nan 8.190 nan 0.000 0.426 306 S N 4.973 120.594 115.700 -0.131 0.000 2.501 306 S HA 0.972 5.413 4.470 -0.048 0.000 0.301 306 S C -0.304 174.303 174.600 0.011 0.000 1.096 306 S CA -0.110 58.106 58.200 0.027 0.000 1.063 306 S CB 1.697 64.985 63.200 0.147 0.000 1.042 306 S HN 2.204 nan 8.310 nan 0.000 0.494 307 A N 1.858 124.703 122.820 0.042 0.000 2.422 307 A HA 0.662 4.953 4.320 -0.048 0.000 0.302 307 A C -1.502 176.163 177.584 0.136 0.000 1.041 307 A CA -0.842 51.246 52.037 0.085 0.000 0.708 307 A CB 1.161 20.186 19.000 0.041 0.000 1.257 307 A HN 0.741 nan 8.150 nan 0.000 0.414 308 D N 2.554 122.993 120.400 0.064 0.000 2.380 308 D HA 0.310 4.921 4.640 -0.048 0.000 0.230 308 D C 1.496 177.652 176.300 -0.241 0.000 1.154 308 D CA 0.444 54.344 54.000 -0.167 0.000 0.859 308 D CB 1.358 41.871 40.800 -0.478 0.000 1.045 308 D HN 0.607 nan 8.370 nan 0.000 0.495 309 T N -0.537 113.908 114.554 -0.181 0.000 3.007 309 T HA -0.126 4.195 4.350 -0.048 0.000 0.270 309 T C 0.956 175.458 174.700 -0.330 0.000 1.107 309 T CA 0.752 62.605 62.100 -0.410 0.000 1.118 309 T CB -0.431 68.357 68.868 -0.134 0.000 0.889 309 T HN 0.547 nan 8.240 nan 0.000 0.506 313 G N -0.794 107.487 108.800 -0.866 0.000 2.623 313 G HA2 -0.048 3.883 3.960 -0.048 0.000 0.214 313 G HA3 -0.048 3.883 3.960 -0.048 0.000 0.214 313 G C 0.173 174.837 174.900 -0.394 0.000 1.138 313 G CA 0.848 45.275 45.100 -1.121 0.000 0.794 313 G HN 0.415 nan 8.290 nan 0.000 0.535 314 Y N -1.315 118.968 120.300 -0.028 0.000 4.490 314 Y HA -0.209 4.312 4.550 -0.048 0.000 0.233 314 Y C 1.553 177.548 175.900 0.158 0.000 1.101 314 Y CA -0.414 57.751 58.100 0.108 0.000 2.010 314 Y CB -2.000 36.521 38.460 0.101 0.000 1.622 314 Y HN 0.335 nan 8.280 nan 0.000 0.675 315 G N -0.169 108.712 108.800 0.136 0.000 2.599 315 G HA2 0.615 4.546 3.960 -0.048 0.000 0.264 315 G HA3 0.615 4.546 3.960 -0.048 0.000 0.264 315 G C 0.291 175.260 174.900 0.115 0.000 1.200 315 G CA -0.192 44.976 45.100 0.113 0.000 0.896 315 G HN 0.754 nan 8.290 nan 0.000 0.536 316 A N 0.370 123.221 122.820 0.052 0.000 2.425 316 A HA 0.476 4.767 4.320 -0.048 0.000 0.242 316 A C 0.771 178.372 177.584 0.027 0.000 1.077 316 A CA -0.118 51.925 52.037 0.010 0.000 0.781 316 A CB 0.256 19.231 19.000 -0.041 0.000 1.020 316 A HN 0.608 nan 8.150 nan 0.000 0.494 317 K N 0.351 120.732 120.400 -0.033 0.000 2.485 317 K HA 0.370 4.661 4.320 -0.048 0.000 0.277 317 K C 0.913 177.436 176.600 -0.128 0.000 0.990 317 K CA 1.587 57.800 56.287 -0.124 0.000 0.994 317 K CB 0.027 32.428 32.500 -0.165 0.000 0.906 317 K HN 1.856 nan 8.250 nan 0.000 0.488 318 G N 1.409 110.076 108.800 -0.222 0.000 2.226 318 G HA2 -0.147 3.784 3.960 -0.048 0.000 0.176 318 G HA3 -0.147 3.784 3.960 -0.048 0.000 0.176 318 G C -0.185 174.725 174.900 0.016 0.000 1.042 318 G CA -0.028 45.007 45.100 -0.108 0.000 0.732 318 G HN 0.794 nan 8.290 nan 0.000 0.494 319 T N -1.021 113.607 114.554 0.123 0.000 3.012 319 T HA 0.767 5.088 4.350 -0.048 0.000 0.330 319 T C -0.641 174.196 174.700 0.227 0.000 1.321 319 T CA 0.792 62.988 62.100 0.160 0.000 1.067 319 T CB 1.884 70.827 68.868 0.125 0.000 1.235 319 T HN 1.563 nan 8.240 nan 0.000 0.479 320 S N 2.022 117.813 115.700 0.153 0.000 2.683 320 S HA 0.819 5.260 4.470 -0.048 0.000 0.269 320 S C -2.095 172.579 174.600 0.125 0.000 1.165 320 S CA -0.449 57.822 58.200 0.119 0.000 0.840 320 S CB 1.158 64.420 63.200 0.102 0.000 1.169 320 S HN 0.711 nan 8.310 nan 0.000 0.490 321 V N 1.906 121.890 119.914 0.117 0.000 2.760 321 V HA 0.706 4.797 4.120 -0.048 0.000 0.309 321 V C -1.166 174.976 176.094 0.080 0.000 1.077 321 V CA -0.619 61.754 62.300 0.121 0.000 0.910 321 V CB 1.580 33.495 31.823 0.152 0.000 1.008 321 V HN 0.820 nan 8.190 nan 0.000 0.424 322 I N 5.078 125.688 120.570 0.066 0.000 2.436 322 I HA 0.666 4.807 4.170 -0.048 0.000 0.289 322 I C -0.996 175.069 176.117 -0.086 0.000 1.010 322 I CA -0.266 61.021 61.300 -0.021 0.000 1.098 322 I CB 1.291 39.276 38.000 -0.026 0.000 1.266 322 I HN 0.552 nan 8.210 nan 0.000 0.434 323 L N 7.658 128.790 121.223 -0.151 0.000 2.346 323 L HA 0.549 4.860 4.340 -0.048 0.000 0.274 323 L C -1.390 175.388 176.870 -0.153 0.000 1.007 323 L CA -0.817 54.002 54.840 -0.035 0.000 0.818 323 L CB 1.759 43.953 42.059 0.225 0.000 1.284 323 L HN 0.465 nan 8.230 nan 0.000 0.424 324 Y N 0.186 120.557 120.300 0.119 0.000 2.485 324 Y HA 0.369 4.888 4.550 -0.051 0.000 0.345 324 Y C 0.852 176.670 175.900 -0.136 0.000 0.998 324 Y CA -0.815 57.319 58.100 0.057 0.000 1.059 324 Y CB 2.006 40.414 38.460 -0.086 0.000 1.234 324 Y HN 0.491 nan 8.280 nan 0.000 0.461 325 R N 1.654 122.195 120.500 0.067 0.000 2.081 325 R HA -0.029 4.282 4.340 -0.048 0.000 0.235 325 R C -0.305 175.882 176.300 -0.188 0.000 1.131 325 R CA 1.335 57.306 56.100 -0.215 0.000 0.960 325 R CB 0.224 30.531 30.300 0.011 0.000 0.856 325 R HN 0.805 nan 8.270 nan 0.000 0.436 326 R N -1.802 118.639 120.500 -0.099 0.000 2.771 326 R HA 0.353 4.664 4.340 -0.048 0.000 0.274 326 R C -2.569 173.626 176.300 -0.176 0.000 0.987 326 R CA -2.118 53.910 56.100 -0.121 0.000 0.908 326 R CB 1.239 31.488 30.300 -0.085 0.000 1.213 326 R HN -0.199 nan 8.270 nan 0.000 0.468 327 P HA -0.225 nan 4.420 nan 0.000 0.217 327 P C 0.471 177.392 177.300 -0.632 0.000 1.148 327 P CA 1.567 64.403 63.100 -0.439 0.000 0.828 327 P CB 0.028 31.555 31.700 -0.289 0.000 0.783 328 D N -0.710 119.517 120.400 -0.289 0.000 2.182 328 D HA -0.163 4.448 4.640 -0.048 0.000 0.201 328 D C 1.705 177.915 176.300 -0.150 0.000 0.986 328 D CA 1.117 55.030 54.000 -0.145 0.000 0.847 328 D CB -0.828 40.001 40.800 0.048 0.000 0.942 328 D HN 0.131 nan 8.370 nan 0.000 0.467 329 L N 0.744 121.817 121.223 -0.250 0.000 2.044 329 L HA -0.005 4.306 4.340 -0.048 0.000 0.205 329 L C 2.715 179.154 176.870 -0.719 0.000 1.075 329 L CA 0.824 55.443 54.840 -0.369 0.000 0.747 329 L CB -0.984 40.792 42.059 -0.471 0.000 0.903 329 L HN 0.066 nan 8.230 nan 0.000 0.435 330 L N -0.912 119.766 121.223 -0.909 0.000 2.051 330 L HA -0.321 3.990 4.340 -0.048 0.000 0.214 330 L C 2.764 179.052 176.870 -0.971 0.000 1.076 330 L CA 1.501 55.738 54.840 -1.005 0.000 0.758 330 L CB -0.506 41.154 42.059 -0.666 0.000 0.890 330 L HN 0.459 nan 8.230 nan 0.000 0.433 331 H N -1.442 117.172 119.070 -0.760 0.000 2.422 331 H HA -0.193 4.334 4.556 -0.049 0.000 0.298 331 H C 1.967 176.964 175.328 -0.552 0.000 1.098 331 H CA 1.394 56.994 56.048 -0.746 0.000 1.315 331 H CB -0.653 28.826 29.762 -0.472 0.000 1.382 331 H HN 0.485 nan 8.280 nan 0.000 0.523 332 Y N 0.940 121.108 120.300 -0.221 0.000 2.497 332 Y HA -0.171 4.349 4.550 -0.051 0.000 0.292 332 Y C 2.800 178.611 175.900 -0.149 0.000 1.137 332 Y CA 1.044 59.068 58.100 -0.127 0.000 1.285 332 Y CB 0.164 38.577 38.460 -0.079 0.000 0.991 332 Y HN 0.278 nan 8.280 nan 0.000 0.556 333 Q N -0.628 119.076 119.800 -0.160 0.000 2.212 333 Q HA -0.077 4.234 4.340 -0.048 0.000 0.199 333 Q C -0.188 175.882 176.000 0.116 0.000 0.950 333 Q CA 0.218 55.983 55.803 -0.064 0.000 0.863 333 Q CB 0.003 28.677 28.738 -0.106 0.000 0.944 333 Q HN 0.259 nan 8.270 nan 0.000 0.465 334 Y N 0.395 120.732 120.300 0.062 0.000 2.578 334 Y HA 0.113 4.632 4.550 -0.053 0.000 0.339 334 Y C -0.332 175.653 175.900 0.141 0.000 1.231 334 Y CA -0.700 57.457 58.100 0.096 0.000 1.461 334 Y CB -0.019 38.468 38.460 0.045 0.000 1.323 334 Y HN 0.123 nan 8.280 nan 0.000 0.590 335 F N 4.037 124.107 119.950 0.199 0.000 2.482 335 F HA 0.726 5.228 4.527 -0.042 0.000 0.331 335 F C -1.248 174.631 175.800 0.132 0.000 1.115 335 F CA -1.152 56.923 58.000 0.124 0.000 0.955 335 F CB 0.650 39.698 39.000 0.080 0.000 1.136 335 F HN 0.292 nan 8.300 nan 0.000 0.452 336 I N 5.308 125.344 120.570 -0.891 0.000 2.582 336 I HA 0.660 4.801 4.170 -0.048 0.000 0.292 336 I C -1.020 174.596 176.117 -0.836 0.000 1.066 336 I CA -1.110 59.781 61.300 -0.682 0.000 1.053 336 I CB 2.140 39.993 38.000 -0.245 0.000 1.241 336 I HN 0.797 nan 8.210 nan 0.000 0.421 337 A N 3.785 126.332 122.820 -0.454 0.000 2.335 337 A HA 0.826 5.117 4.320 -0.048 0.000 0.304 337 A C 0.255 177.872 177.584 0.054 0.000 1.118 337 A CA -0.152 51.794 52.037 -0.152 0.000 0.757 337 A CB 1.497 20.518 19.000 0.034 0.000 1.188 337 A HN 0.886 nan 8.150 nan 0.000 0.460 338 A N 2.094 124.941 122.820 0.045 0.000 1.849 338 A HA 0.164 4.455 4.320 -0.048 0.000 0.214 338 A C 1.006 178.666 177.584 0.127 0.000 1.269 338 A CA 1.406 53.487 52.037 0.074 0.000 0.605 338 A CB -0.483 18.537 19.000 0.034 0.000 0.937 338 A HN 0.804 nan 8.150 nan 0.000 0.461 339 D N -1.536 118.936 120.400 0.119 0.000 2.881 339 D HA 0.143 4.754 4.640 -0.048 0.000 0.240 339 D C -0.368 176.050 176.300 0.198 0.000 1.249 339 D CA -0.416 53.657 54.000 0.121 0.000 0.839 339 D CB -0.636 40.211 40.800 0.078 0.000 1.042 339 D HN 0.401 nan 8.370 nan 0.000 0.475 340 W N 1.862 123.178 121.300 0.027 0.000 2.311 340 W HA 0.360 4.994 4.660 -0.044 0.000 0.310 340 W C -1.862 174.668 176.519 0.019 0.000 1.274 340 W CA -2.778 54.579 57.345 0.020 0.000 1.215 340 W CB 1.210 30.681 29.460 0.018 0.000 1.227 340 W HN -0.051 nan 8.180 nan 0.000 0.523 341 P HA -0.090 nan 4.420 nan 0.000 0.223 341 P C 1.395 178.269 177.300 -0.710 0.000 1.144 341 P CA 1.737 64.599 63.100 -0.397 0.000 0.783 341 P CB 0.078 31.607 31.700 -0.284 0.000 0.771 342 G N -1.517 106.331 108.800 -1.587 0.000 3.026 342 G HA2 0.385 4.316 3.960 -0.048 0.000 0.208 342 G HA3 0.385 4.316 3.960 -0.048 0.000 0.208 342 G C 0.681 175.154 174.900 -0.712 0.000 1.169 342 G CA 0.358 44.451 45.100 -1.677 0.000 0.788 342 G HN 0.574 nan 8.290 nan 0.000 0.533 343 G N -0.712 107.890 108.800 -0.330 0.000 2.566 343 G HA2 -0.112 3.819 3.960 -0.048 0.000 0.599 343 G HA3 -0.112 3.819 3.960 -0.048 0.000 0.599 343 G C -0.312 174.703 174.900 0.190 0.000 1.292 343 G CA -0.801 44.284 45.100 -0.026 0.000 0.922 343 G HN 0.523 nan 8.290 nan 0.000 0.514 344 L N -0.062 121.266 121.223 0.175 0.000 2.490 344 L HA 0.447 4.758 4.340 -0.048 0.000 0.274 344 L C 0.070 177.129 176.870 0.315 0.000 1.201 344 L CA -0.129 54.843 54.840 0.221 0.000 0.869 344 L CB 0.484 42.637 42.059 0.158 0.000 1.123 344 L HN 0.573 nan 8.230 nan 0.000 0.484 345 Y N 4.874 125.276 120.300 0.170 0.000 2.338 345 Y HA 0.519 5.037 4.550 -0.053 0.000 0.333 345 Y C -0.696 175.238 175.900 0.057 0.000 0.968 345 Y CA -1.182 56.983 58.100 0.109 0.000 1.123 345 Y CB 1.283 39.856 38.460 0.188 0.000 1.165 345 Y HN 0.395 nan 8.280 nan 0.000 0.452 346 F N 2.635 122.335 119.950 -0.417 0.000 2.563 346 F HA 0.870 5.367 4.527 -0.050 0.000 0.316 346 F C -1.110 174.441 175.800 -0.416 0.000 1.076 346 F CA -1.013 56.783 58.000 -0.339 0.000 0.921 346 F CB 1.943 40.784 39.000 -0.266 0.000 1.209 346 F HN 0.332 nan 8.300 nan 0.000 0.462 347 S N 1.640 117.388 115.700 0.079 0.000 2.668 347 S HA 0.487 4.928 4.470 -0.048 0.000 0.277 347 S C -2.818 171.913 174.600 0.218 0.000 1.170 347 S CA -1.247 57.002 58.200 0.082 0.000 0.994 347 S CB 2.080 65.325 63.200 0.075 0.000 1.051 347 S HN 0.440 nan 8.310 nan 0.000 0.484 348 P HA 0.033 nan 4.420 nan 0.000 0.219 348 P C 0.921 178.415 177.300 0.324 0.000 1.150 348 P CA 1.265 64.529 63.100 0.272 0.000 0.814 348 P CB -0.015 31.802 31.700 0.195 0.000 0.787 349 T N -5.445 109.258 114.554 0.249 0.000 2.768 349 T HA 0.343 4.664 4.350 -0.048 0.000 0.268 349 T C 0.733 175.589 174.700 0.259 0.000 0.969 349 T CA -0.548 61.723 62.100 0.284 0.000 1.008 349 T CB -0.090 68.939 68.868 0.268 0.000 1.371 349 T HN -0.269 nan 8.240 nan 0.000 0.587 350 F N 1.623 121.643 119.950 0.117 0.000 2.113 350 F HA 0.334 4.878 4.527 0.029 0.000 0.297 350 F C 2.140 177.978 175.800 0.063 0.000 1.103 350 F CA 1.038 59.095 58.000 0.095 0.000 1.248 350 F CB -0.863 38.203 39.000 0.111 0.000 0.999 350 F HN 0.751 nan 8.300 nan 0.000 0.475 351 A N -0.134 122.850 122.820 0.272 0.000 2.425 351 A HA 0.459 4.750 4.320 -0.048 0.000 0.242 351 A C 1.362 179.009 177.584 0.106 0.000 1.077 351 A CA 0.278 52.407 52.037 0.154 0.000 0.781 351 A CB -0.274 18.797 19.000 0.117 0.000 1.020 351 A HN 0.394 nan 8.150 nan 0.000 0.494 352 G N 0.298 109.147 108.800 0.082 0.000 2.618 352 G HA2 0.283 4.213 3.960 -0.048 0.000 0.222 352 G HA3 0.283 4.213 3.960 -0.048 0.000 0.222 352 G C 0.685 175.587 174.900 0.004 0.000 1.520 352 G CA 0.637 45.780 45.100 0.071 0.000 0.930 352 G HN 1.288 nan 8.290 nan 0.000 0.547 353 S N 0.646 116.352 115.700 0.009 0.000 2.533 353 S HA 0.495 4.936 4.470 -0.048 0.000 0.282 353 S C -0.129 174.466 174.600 -0.008 0.000 1.304 353 S CA -0.436 57.751 58.200 -0.021 0.000 1.063 353 S CB 0.936 64.141 63.200 0.008 0.000 0.881 353 S HN 0.819 nan 8.310 nan 0.000 0.493 354 R N 0.516 120.998 120.500 -0.030 0.000 2.673 354 R HA 0.602 4.913 4.340 -0.048 0.000 0.281 354 R C -3.535 172.735 176.300 -0.051 0.000 0.991 354 R CA -2.386 53.706 56.100 -0.014 0.000 0.896 354 R CB 0.616 30.926 30.300 0.018 0.000 1.201 354 R HN 0.255 nan 8.270 nan 0.000 0.457 355 P HA 0.073 nan 4.420 nan 0.000 0.267 355 P C 0.688 177.947 177.300 -0.068 0.000 1.328 355 P CA 0.114 63.179 63.100 -0.059 0.000 0.990 355 P CB 0.826 32.533 31.700 0.012 0.000 1.168 356 G N 3.686 112.397 108.800 -0.148 0.000 2.442 356 G HA2 -0.326 3.604 3.960 -0.048 0.000 0.219 356 G HA3 -0.326 3.604 3.960 -0.048 0.000 0.219 356 G C 1.551 176.413 174.900 -0.064 0.000 1.141 356 G CA 0.751 45.788 45.100 -0.105 0.000 0.763 356 G HN 0.466 nan 8.290 nan 0.000 0.554 357 A N 0.763 123.487 122.820 -0.161 0.000 1.940 357 A HA -0.118 4.173 4.320 -0.048 0.000 0.221 357 A C 2.440 180.020 177.584 -0.005 0.000 1.190 357 A CA 1.693 53.619 52.037 -0.185 0.000 0.647 357 A CB -0.463 18.219 19.000 -0.531 0.000 0.821 357 A HN 0.400 nan 8.150 nan 0.000 0.457 358 L N -0.842 120.417 121.223 0.060 0.000 2.056 358 L HA -0.155 4.156 4.340 -0.048 0.000 0.207 358 L C 2.874 179.784 176.870 0.067 0.000 1.078 358 L CA 1.504 56.396 54.840 0.087 0.000 0.749 358 L CB -0.685 41.419 42.059 0.075 0.000 0.901 358 L HN 0.363 nan 8.230 nan 0.000 0.433 359 S N 0.257 116.002 115.700 0.075 0.000 2.359 359 S HA -0.233 4.208 4.470 -0.048 0.000 0.224 359 S C 2.237 176.888 174.600 0.084 0.000 1.035 359 S CA 1.346 59.616 58.200 0.116 0.000 1.018 359 S CB -0.369 62.924 63.200 0.154 0.000 0.876 359 S HN 0.511 nan 8.310 nan 0.000 0.448 360 A N 1.615 124.432 122.820 -0.004 0.000 1.892 360 A HA -0.213 4.078 4.320 -0.048 0.000 0.218 360 A C 2.468 179.975 177.584 -0.128 0.000 1.188 360 A CA 2.532 54.393 52.037 -0.294 0.000 0.631 360 A CB -1.679 17.157 19.000 -0.272 0.000 0.822 360 A HN 0.682 nan 8.150 nan 0.000 0.447 361 T N -2.349 112.172 114.554 -0.054 0.000 2.881 361 T HA 0.094 4.415 4.350 -0.048 0.000 0.270 361 T C 1.833 176.540 174.700 0.012 0.000 1.068 361 T CA 1.727 63.791 62.100 -0.059 0.000 1.131 361 T CB -0.486 68.357 68.868 -0.040 0.000 0.871 361 T HN 0.613 nan 8.240 nan 0.000 0.479 362 A N 0.437 123.300 122.820 0.071 0.000 1.872 362 A HA 0.115 4.406 4.320 -0.048 0.000 0.214 362 A C 2.041 179.728 177.584 0.172 0.000 1.187 362 A CA 1.192 53.297 52.037 0.114 0.000 0.614 362 A CB -1.399 17.678 19.000 0.130 0.000 0.826 362 A HN 0.737 nan 8.150 nan 0.000 0.442 363 W N 0.872 122.155 121.300 -0.029 0.000 2.335 363 W HA -0.165 4.463 4.660 -0.052 0.000 0.311 363 W C 2.419 178.932 176.519 -0.010 0.000 1.213 363 W CA 2.441 59.775 57.345 -0.018 0.000 1.274 363 W CB -0.250 29.117 29.460 -0.156 0.000 1.148 363 W HN 0.346 nan 8.180 nan 0.000 0.498 364 A N 0.616 123.481 122.820 0.075 0.000 1.902 364 A HA -0.069 4.222 4.320 -0.048 0.000 0.217 364 A C 2.095 179.745 177.584 0.109 0.000 1.181 364 A CA 2.644 54.675 52.037 -0.010 0.000 0.623 364 A CB -1.565 17.400 19.000 -0.058 0.000 0.818 364 A HN 0.441 nan 8.150 nan 0.000 0.443 365 A N -0.660 122.245 122.820 0.141 0.000 1.902 365 A HA -0.094 4.197 4.320 -0.048 0.000 0.217 365 A C 2.267 179.951 177.584 0.167 0.000 1.181 365 A CA 1.785 53.969 52.037 0.245 0.000 0.623 365 A CB -0.515 18.633 19.000 0.246 0.000 0.818 365 A HN 0.540 nan 8.150 nan 0.000 0.443 366 M N -0.639 119.049 119.600 0.146 0.000 2.099 366 M HA -0.056 4.395 4.480 -0.048 0.000 0.262 366 M C 2.089 178.438 176.300 0.082 0.000 1.067 366 M CA 1.294 56.732 55.300 0.230 0.000 1.124 366 M CB -0.460 32.287 32.600 0.244 0.000 1.353 366 M HN 0.347 nan 8.290 nan 0.000 0.410 367 L N -0.182 120.973 121.223 -0.114 0.000 2.093 367 L HA -0.173 4.138 4.340 -0.048 0.000 0.208 367 L C 2.787 179.584 176.870 -0.122 0.000 1.085 367 L CA 1.516 56.238 54.840 -0.197 0.000 0.755 367 L CB -0.864 40.905 42.059 -0.482 0.000 0.904 367 L HN 0.428 nan 8.230 nan 0.000 0.435 368 S N -0.234 115.418 115.700 -0.080 0.000 2.402 368 S HA -0.102 4.339 4.470 -0.048 0.000 0.229 368 S C 1.853 176.365 174.600 -0.147 0.000 1.021 368 S CA 0.728 58.854 58.200 -0.123 0.000 0.974 368 S CB -0.385 62.737 63.200 -0.130 0.000 0.800 368 S HN 0.335 nan 8.310 nan 0.000 0.484 369 L N 1.169 122.304 121.223 -0.146 0.000 2.071 369 L HA 0.326 4.637 4.340 -0.048 0.000 0.201 369 L C 1.702 178.454 176.870 -0.196 0.000 1.076 369 L CA 0.639 55.316 54.840 -0.273 0.000 0.755 369 L CB -1.405 40.292 42.059 -0.605 0.000 0.915 369 L HN 0.651 nan 8.230 nan 0.000 0.445 370 G N -0.051 108.717 108.800 -0.054 0.000 2.888 370 G HA2 -0.276 3.655 3.960 -0.048 0.000 0.441 370 G HA3 -0.276 3.655 3.960 -0.048 0.000 0.441 370 G C 0.311 175.229 174.900 0.030 0.000 1.461 370 G CA 0.178 45.301 45.100 0.038 0.000 0.897 370 G HN 0.354 nan 8.290 nan 0.000 0.547 371 E N 0.110 120.335 120.200 0.042 0.000 2.097 371 E HA -0.178 4.143 4.350 -0.048 0.000 0.196 371 E C 2.341 178.790 176.600 -0.253 0.000 1.000 371 E CA 1.759 58.089 56.400 -0.116 0.000 0.804 371 E CB -0.068 29.714 29.700 0.136 0.000 0.740 371 E HN 0.705 nan 8.360 nan 0.000 0.454 372 E N -0.123 120.002 120.200 -0.125 0.000 2.058 372 E HA -0.196 4.125 4.350 -0.048 0.000 0.194 372 E C 2.225 178.702 176.600 -0.204 0.000 0.997 372 E CA 0.995 57.318 56.400 -0.130 0.000 0.801 372 E CB -0.312 29.338 29.700 -0.083 0.000 0.746 372 E HN 0.349 nan 8.360 nan 0.000 0.450 373 G N 0.376 109.029 108.800 -0.244 0.000 2.491 373 G HA2 -0.288 3.643 3.960 -0.048 0.000 0.218 373 G HA3 -0.288 3.643 3.960 -0.048 0.000 0.218 373 G C 1.215 175.875 174.900 -0.401 0.000 1.180 373 G CA 1.198 46.102 45.100 -0.325 0.000 0.774 373 G HN 0.248 nan 8.290 nan 0.000 0.562 374 Y N -0.113 119.933 120.300 -0.423 0.000 2.097 374 Y HA -0.097 4.423 4.550 -0.050 0.000 0.282 374 Y C 2.882 178.395 175.900 -0.645 0.000 1.152 374 Y CA 0.545 58.265 58.100 -0.634 0.000 1.136 374 Y CB -0.417 37.285 38.460 -1.263 0.000 0.975 374 Y HN 0.013 nan 8.280 nan 0.000 0.498 375 L N 0.602 121.495 121.223 -0.550 0.000 1.991 375 L HA -0.330 3.981 4.340 -0.048 0.000 0.221 375 L C 2.227 179.050 176.870 -0.078 0.000 1.079 375 L CA 2.448 57.184 54.840 -0.173 0.000 0.778 375 L CB -1.509 40.502 42.059 -0.079 0.000 0.893 375 L HN 0.342 nan 8.230 nan 0.000 0.437 376 D N -0.955 119.379 120.400 -0.109 0.000 2.104 376 D HA -0.166 4.445 4.640 -0.048 0.000 0.194 376 D C 2.039 178.297 176.300 -0.071 0.000 0.994 376 D CA 1.688 55.641 54.000 -0.077 0.000 0.830 376 D CB 0.079 40.820 40.800 -0.099 0.000 0.959 376 D HN 0.286 nan 8.370 nan 0.000 0.452 377 A N -0.412 122.352 122.820 -0.093 0.000 1.865 377 A HA -0.174 4.117 4.320 -0.048 0.000 0.217 377 A C 2.500 180.082 177.584 -0.004 0.000 1.191 377 A CA 2.960 54.959 52.037 -0.063 0.000 0.623 377 A CB -1.580 17.409 19.000 -0.017 0.000 0.826 377 A HN 0.439 nan 8.150 nan 0.000 0.444 378 T N -1.565 112.998 114.554 0.014 0.000 2.867 378 T HA -0.169 4.152 4.350 -0.048 0.000 0.268 378 T C 2.018 176.679 174.700 -0.066 0.000 1.057 378 T CA 1.563 63.635 62.100 -0.046 0.000 1.136 378 T CB -0.370 68.496 68.868 -0.005 0.000 0.874 378 T HN 0.491 nan 8.240 nan 0.000 0.466 379 R N 0.258 120.755 120.500 -0.006 0.000 2.082 379 R HA -0.070 4.241 4.340 -0.048 0.000 0.234 379 R C 2.809 179.117 176.300 0.013 0.000 1.136 379 R CA 1.728 57.847 56.100 0.032 0.000 0.935 379 R CB -0.204 30.126 30.300 0.051 0.000 0.842 379 R HN 0.446 nan 8.270 nan 0.000 0.430 380 R N 0.141 120.639 120.500 -0.004 0.000 2.096 380 R HA -0.168 4.143 4.340 -0.048 0.000 0.240 380 R C 2.418 178.720 176.300 0.003 0.000 1.139 380 R CA 1.989 58.087 56.100 -0.004 0.000 0.952 380 R CB -0.569 29.713 30.300 -0.030 0.000 0.854 380 R HN 0.330 nan 8.270 nan 0.000 0.436 381 I N 0.949 121.513 120.570 -0.010 0.000 2.142 381 I HA -0.301 3.840 4.170 -0.048 0.000 0.240 381 I C 2.420 178.528 176.117 -0.015 0.000 1.078 381 I CA 1.413 62.718 61.300 0.008 0.000 1.343 381 I CB -0.376 37.614 38.000 -0.016 0.000 1.046 381 I HN 0.155 nan 8.210 nan 0.000 0.405 382 L N 0.054 121.214 121.223 -0.106 0.000 2.046 382 L HA -0.254 4.057 4.340 -0.048 0.000 0.208 382 L C 2.708 179.567 176.870 -0.019 0.000 1.077 382 L CA 1.496 56.232 54.840 -0.174 0.000 0.747 382 L CB -0.619 41.100 42.059 -0.566 0.000 0.896 382 L HN 0.357 nan 8.230 nan 0.000 0.432 383 Q N -0.420 119.408 119.800 0.046 0.000 2.084 383 Q HA -0.198 4.113 4.340 -0.048 0.000 0.202 383 Q C 2.454 178.492 176.000 0.062 0.000 0.978 383 Q CA 1.568 57.428 55.803 0.096 0.000 0.844 383 Q CB -0.238 28.554 28.738 0.090 0.000 0.898 383 Q HN 0.566 nan 8.270 nan 0.000 0.426 384 A N 1.345 124.191 122.820 0.043 0.000 1.883 384 A HA -0.197 4.094 4.320 -0.048 0.000 0.217 384 A C 2.351 179.943 177.584 0.015 0.000 1.186 384 A CA 1.795 53.852 52.037 0.034 0.000 0.624 384 A CB -0.969 18.058 19.000 0.044 0.000 0.822 384 A HN 0.419 nan 8.150 nan 0.000 0.444 385 A N 0.025 122.855 122.820 0.016 0.000 1.917 385 A HA -0.256 4.035 4.320 -0.048 0.000 0.219 385 A C 1.782 179.373 177.584 0.011 0.000 1.182 385 A CA 2.089 54.125 52.037 -0.001 0.000 0.633 385 A CB -0.712 18.312 19.000 0.040 0.000 0.819 385 A HN 0.520 nan 8.150 nan 0.000 0.448 386 D N -0.815 119.616 120.400 0.051 0.000 2.092 386 D HA -0.182 4.429 4.640 -0.048 0.000 0.193 386 D C 2.080 178.405 176.300 0.042 0.000 0.994 386 D CA 1.573 55.614 54.000 0.068 0.000 0.828 386 D CB -0.422 40.447 40.800 0.114 0.000 0.963 386 D HN 0.529 nan 8.370 nan 0.000 0.450 387 R N 0.400 120.924 120.500 0.040 0.000 2.096 387 R HA -0.131 4.179 4.340 -0.048 0.000 0.240 387 R C 2.510 178.827 176.300 0.029 0.000 1.139 387 R CA 1.023 57.144 56.100 0.035 0.000 0.952 387 R CB -0.489 29.833 30.300 0.038 0.000 0.854 387 R HN 0.197 nan 8.270 nan 0.000 0.436 388 L N 0.777 122.003 121.223 0.006 0.000 2.027 388 L HA -0.159 4.152 4.340 -0.048 0.000 0.206 388 L C 2.086 178.962 176.870 0.008 0.000 1.074 388 L CA 1.607 56.442 54.840 -0.008 0.000 0.745 388 L CB -0.218 41.761 42.059 -0.133 0.000 0.898 388 L HN 0.145 nan 8.230 nan 0.000 0.433 389 K N -0.014 120.378 120.400 -0.014 0.000 2.074 389 K HA -0.228 4.063 4.320 -0.048 0.000 0.209 389 K C 2.092 178.695 176.600 0.005 0.000 1.048 389 K CA 1.477 57.756 56.287 -0.013 0.000 0.926 389 K CB -0.428 32.062 32.500 -0.017 0.000 0.713 389 K HN 0.512 nan 8.250 nan 0.000 0.444 390 A N 1.407 124.236 122.820 0.015 0.000 1.849 390 A HA -0.171 4.120 4.320 -0.048 0.000 0.217 390 A C 2.500 180.097 177.584 0.021 0.000 1.202 390 A CA 2.250 54.297 52.037 0.018 0.000 0.629 390 A CB -1.576 17.438 19.000 0.023 0.000 0.834 390 A HN 0.450 nan 8.150 nan 0.000 0.447 391 G N -0.781 108.040 108.800 0.035 0.000 2.469 391 G HA2 -0.180 3.751 3.960 -0.048 0.000 0.219 391 G HA3 -0.180 3.751 3.960 -0.048 0.000 0.219 391 G C 1.525 176.447 174.900 0.036 0.000 1.150 391 G CA 1.518 46.643 45.100 0.041 0.000 0.763 391 G HN 0.374 nan 8.290 nan 0.000 0.561 392 V N 0.659 120.603 119.914 0.050 0.000 2.261 392 V HA -0.166 3.925 4.120 -0.048 0.000 0.246 392 V C 2.860 178.955 176.094 0.002 0.000 1.047 392 V CA 2.040 64.363 62.300 0.038 0.000 1.015 392 V CB -0.528 31.324 31.823 0.047 0.000 0.642 392 V HN 0.312 nan 8.190 nan 0.000 0.446 393 R N 0.094 120.591 120.500 -0.006 0.000 2.200 393 R HA -0.106 4.205 4.340 -0.048 0.000 0.234 393 R C 2.208 178.501 176.300 -0.012 0.000 1.127 393 R CA 1.278 57.368 56.100 -0.017 0.000 0.989 393 R CB -0.469 29.820 30.300 -0.018 0.000 0.869 393 R HN 0.559 nan 8.270 nan 0.000 0.459 394 A N 0.867 123.685 122.820 -0.004 0.000 2.119 394 A HA 0.048 4.339 4.320 -0.048 0.000 0.216 394 A C 1.110 178.690 177.584 -0.006 0.000 1.152 394 A CA 0.334 52.370 52.037 -0.003 0.000 0.708 394 A CB 0.071 19.073 19.000 0.003 0.000 0.805 394 A HN 0.096 nan 8.150 nan 0.000 0.460 395 I N 1.723 122.288 120.570 -0.009 0.000 2.322 395 I HA 0.186 4.327 4.170 -0.048 0.000 0.292 395 I C -2.614 173.492 176.117 -0.017 0.000 1.060 395 I CA -1.895 59.397 61.300 -0.014 0.000 1.309 395 I CB 1.305 39.294 38.000 -0.018 0.000 1.415 395 I HN 0.027 nan 8.210 nan 0.000 0.492 396 P HA 0.209 nan 4.420 nan 0.000 0.286 396 P C -0.841 176.449 177.300 -0.015 0.000 1.269 396 P CA -0.367 62.724 63.100 -0.017 0.000 0.787 396 P CB 1.049 32.742 31.700 -0.013 0.000 0.920 397 S N 2.843 118.532 115.700 -0.018 0.000 2.542 397 S HA 0.426 4.867 4.470 -0.048 0.000 0.245 397 S C -0.153 174.427 174.600 -0.035 0.000 1.325 397 S CA -0.447 57.738 58.200 -0.025 0.000 1.176 397 S CB -0.287 62.900 63.200 -0.023 0.000 1.045 397 S HN 0.250 nan 8.310 nan 0.000 0.481 398 L N 2.263 123.461 121.223 -0.041 0.000 2.335 398 L HA 0.720 5.031 4.340 -0.048 0.000 0.268 398 L C -0.050 176.775 176.870 -0.076 0.000 1.016 398 L CA -0.950 53.852 54.840 -0.063 0.000 0.805 398 L CB 1.250 43.276 42.059 -0.056 0.000 1.311 398 L HN 0.344 nan 8.230 nan 0.000 0.456 399 K N 0.783 121.115 120.400 -0.113 0.000 2.543 399 K HA 0.474 4.765 4.320 -0.048 0.000 0.255 399 K C -1.791 174.708 176.600 -0.169 0.000 0.934 399 K CA -0.531 55.686 56.287 -0.117 0.000 0.810 399 K CB 1.945 34.382 32.500 -0.105 0.000 1.315 399 K HN 0.491 nan 8.250 nan 0.000 0.433 400 I N 5.162 125.640 120.570 -0.154 0.000 2.342 400 I HA 0.191 4.332 4.170 -0.048 0.000 0.291 400 I C 0.082 176.053 176.117 -0.243 0.000 1.010 400 I CA -0.894 60.287 61.300 -0.198 0.000 1.308 400 I CB 1.002 38.912 38.000 -0.149 0.000 1.400 400 I HN 0.452 nan 8.210 nan 0.000 0.488 401 L N 6.743 127.739 121.223 -0.379 0.000 2.360 401 L HA 0.377 4.687 4.340 -0.048 0.000 0.276 401 L C 1.113 177.702 176.870 -0.467 0.000 1.121 401 L CA 0.061 54.519 54.840 -0.638 0.000 0.845 401 L CB -0.101 41.279 42.059 -1.131 0.000 1.143 401 L HN 0.948 nan 8.230 nan 0.000 0.452 402 G N 3.437 112.081 108.800 -0.260 0.000 2.641 402 G HA2 -0.307 3.624 3.960 -0.048 0.000 0.254 402 G HA3 -0.307 3.624 3.960 -0.048 0.000 0.254 402 G C -0.385 174.475 174.900 -0.067 0.000 1.315 402 G CA 0.005 45.074 45.100 -0.051 0.000 0.907 402 G HN 0.784 nan 8.290 nan 0.000 0.572 403 D N 1.256 121.634 120.400 -0.037 0.000 2.456 403 D HA 0.570 5.181 4.640 -0.048 0.000 0.287 403 D C -1.914 174.359 176.300 -0.045 0.000 1.186 403 D CA -1.161 52.817 54.000 -0.037 0.000 0.916 403 D CB 0.519 41.314 40.800 -0.008 0.000 1.029 403 D HN 0.307 nan 8.370 nan 0.000 0.498 404 P HA 0.183 nan 4.420 nan 0.000 0.272 404 P C 0.790 178.044 177.300 -0.077 0.000 1.230 404 P CA -0.419 62.604 63.100 -0.128 0.000 0.788 404 P CB 1.371 32.956 31.700 -0.192 0.000 0.949 405 L N -0.169 121.016 121.223 -0.063 0.000 2.269 405 L HA 0.145 4.456 4.340 -0.048 0.000 0.200 405 L C 1.551 178.500 176.870 0.133 0.000 1.069 405 L CA 1.022 55.905 54.840 0.071 0.000 0.804 405 L CB -0.278 41.890 42.059 0.181 0.000 0.987 405 L HN 0.636 nan 8.230 nan 0.000 0.468 406 W N -1.999 119.211 121.300 -0.151 0.000 2.701 406 W HA 0.394 5.022 4.660 -0.054 0.000 0.254 406 W C -0.407 176.034 176.519 -0.130 0.000 1.017 406 W CA -0.246 57.011 57.345 -0.147 0.000 1.326 406 W CB -0.018 29.342 29.460 -0.166 0.000 0.881 406 W HN -0.382 nan 8.180 nan 0.000 0.647 407 V N 5.114 124.480 119.914 -0.912 0.000 2.364 407 V HA 0.283 4.374 4.120 -0.048 0.000 0.272 407 V C -0.159 175.676 176.094 -0.432 0.000 1.036 407 V CA -0.527 61.352 62.300 -0.702 0.000 0.880 407 V CB 0.725 32.056 31.823 -0.819 0.000 0.991 407 V HN -0.045 nan 8.190 nan 0.000 0.460 408 I N 4.415 124.777 120.570 -0.347 0.000 2.362 408 I HA 0.624 4.765 4.170 -0.048 0.000 0.289 408 I C 0.388 176.385 176.117 -0.200 0.000 0.994 408 I CA -0.733 60.417 61.300 -0.250 0.000 1.158 408 I CB 1.511 39.377 38.000 -0.223 0.000 1.315 408 I HN 0.619 nan 8.210 nan 0.000 0.451 409 A N 6.568 129.274 122.820 -0.189 0.000 2.258 409 A HA 0.630 4.921 4.320 -0.048 0.000 0.316 409 A C -0.520 176.859 177.584 -0.342 0.000 1.279 409 A CA -0.587 51.328 52.037 -0.204 0.000 0.876 409 A CB 1.202 20.144 19.000 -0.097 0.000 1.170 409 A HN 0.601 nan 8.150 nan 0.000 0.520 410 V N 2.605 122.198 119.914 -0.535 0.000 2.448 410 V HA 0.886 4.976 4.120 -0.048 0.000 0.295 410 V C -0.022 175.698 176.094 -0.623 0.000 1.025 410 V CA 0.258 62.216 62.300 -0.570 0.000 0.859 410 V CB 1.028 32.523 31.823 -0.548 0.000 0.988 410 V HN 1.570 nan 8.190 nan 0.000 0.431 411 A N 4.496 127.084 122.820 -0.386 0.000 2.437 411 A HA 0.939 5.230 4.320 -0.048 0.000 0.292 411 A C -0.473 176.993 177.584 -0.198 0.000 1.173 411 A CA -0.475 51.383 52.037 -0.300 0.000 0.785 411 A CB 2.147 20.994 19.000 -0.256 0.000 1.351 411 A HN 1.365 nan 8.150 nan 0.000 0.431 412 S N -0.650 114.958 115.700 -0.154 0.000 2.733 412 S HA 0.393 4.834 4.470 -0.048 0.000 0.294 412 S C -0.679 173.873 174.600 -0.080 0.000 1.149 412 S CA -0.571 57.569 58.200 -0.099 0.000 1.034 412 S CB 0.951 64.108 63.200 -0.071 0.000 1.015 412 S HN 0.545 nan 8.310 nan 0.000 0.486 413 D N 3.033 123.397 120.400 -0.061 0.000 2.347 413 D HA 0.027 4.638 4.640 -0.048 0.000 0.215 413 D C 1.278 177.560 176.300 -0.031 0.000 0.976 413 D CA 0.748 54.723 54.000 -0.042 0.000 0.884 413 D CB 0.450 41.230 40.800 -0.033 0.000 0.915 413 D HN 0.726 nan 8.370 nan 0.000 0.526 414 E N -0.819 119.362 120.200 -0.032 0.000 2.201 414 E HA 0.152 4.473 4.350 -0.048 0.000 0.193 414 E C 0.379 176.970 176.600 -0.015 0.000 0.957 414 E CA 0.294 56.682 56.400 -0.020 0.000 0.858 414 E CB 0.605 30.293 29.700 -0.020 0.000 0.816 414 E HN 0.092 nan 8.360 nan 0.000 0.475 415 L N 0.001 121.212 121.223 -0.020 0.000 2.256 415 L HA 0.396 4.707 4.340 -0.048 0.000 0.261 415 L C -0.195 176.665 176.870 -0.016 0.000 1.022 415 L CA -1.307 53.528 54.840 -0.008 0.000 0.828 415 L CB 0.793 42.851 42.059 -0.000 0.000 1.374 415 L HN -0.156 nan 8.230 nan 0.000 0.436 416 N N 1.085 119.790 118.700 0.007 0.000 2.508 416 N HA 0.043 4.754 4.740 -0.048 0.000 0.253 416 N C 0.617 176.123 175.510 -0.007 0.000 1.145 416 N CA 0.002 53.059 53.050 0.012 0.000 0.973 416 N CB 0.415 38.945 38.487 0.071 0.000 1.305 416 N HN 0.644 nan 8.380 nan 0.000 0.506 417 I N 4.188 124.694 120.570 -0.108 0.000 2.315 417 I HA -0.284 3.857 4.170 -0.048 0.000 0.251 417 I C 0.848 176.961 176.117 -0.007 0.000 1.125 417 I CA 1.530 62.774 61.300 -0.093 0.000 1.392 417 I CB -0.306 37.554 38.000 -0.233 0.000 1.065 417 I HN 0.504 nan 8.210 nan 0.000 0.424 418 Y N -0.308 120.034 120.300 0.070 0.000 2.293 418 Y HA -0.225 4.296 4.550 -0.049 0.000 0.291 418 Y C 2.624 178.540 175.900 0.027 0.000 1.137 418 Y CA 1.447 59.569 58.100 0.036 0.000 1.202 418 Y CB -0.996 37.498 38.460 0.056 0.000 0.990 418 Y HN 0.290 nan 8.280 nan 0.000 0.537 419 Q N 0.250 120.157 119.800 0.179 0.000 2.083 419 Q HA -0.086 4.225 4.340 -0.048 0.000 0.198 419 Q C 2.237 178.273 176.000 0.059 0.000 0.969 419 Q CA 1.594 57.461 55.803 0.108 0.000 0.838 419 Q CB -0.582 28.211 28.738 0.091 0.000 0.900 419 Q HN 0.288 nan 8.270 nan 0.000 0.436 420 V N 0.948 120.895 119.914 0.056 0.000 2.392 420 V HA -0.300 3.791 4.120 -0.048 0.000 0.249 420 V C 2.391 178.450 176.094 -0.059 0.000 1.059 420 V CA 2.147 64.460 62.300 0.022 0.000 1.051 420 V CB -0.726 31.147 31.823 0.083 0.000 0.658 420 V HN 0.523 nan 8.190 nan 0.000 0.455 421 M N -0.701 118.879 119.600 -0.034 0.000 2.175 421 M HA -0.130 4.321 4.480 -0.048 0.000 0.264 421 M C 2.267 178.503 176.300 -0.107 0.000 1.063 421 M CA 1.716 56.895 55.300 -0.202 0.000 1.119 421 M CB -0.164 32.401 32.600 -0.057 0.000 1.377 421 M HN 0.254 nan 8.290 nan 0.000 0.415 422 E N 0.540 120.734 120.200 -0.011 0.000 2.072 422 E HA -0.179 4.142 4.350 -0.048 0.000 0.191 422 E C 1.877 178.481 176.600 0.006 0.000 0.985 422 E CA 1.115 57.526 56.400 0.019 0.000 0.801 422 E CB -0.165 29.569 29.700 0.056 0.000 0.750 422 E HN 0.499 nan 8.360 nan 0.000 0.452 423 E N 0.257 120.453 120.200 -0.007 0.000 2.058 423 E HA -0.205 4.116 4.350 -0.048 0.000 0.194 423 E C 2.060 178.661 176.600 0.002 0.000 0.997 423 E CA 0.980 57.374 56.400 -0.010 0.000 0.801 423 E CB -0.310 29.377 29.700 -0.022 0.000 0.746 423 E HN 0.182 nan 8.360 nan 0.000 0.450 424 M N 0.540 120.117 119.600 -0.038 0.000 2.149 424 M HA -0.143 4.308 4.480 -0.048 0.000 0.261 424 M C 2.054 178.460 176.300 0.178 0.000 1.064 424 M CA 1.670 56.974 55.300 0.007 0.000 1.102 424 M CB -0.329 32.119 32.600 -0.252 0.000 1.369 424 M HN 0.100 nan 8.290 nan 0.000 0.408 425 A N -0.594 122.274 122.820 0.080 0.000 1.883 425 A HA -0.040 4.251 4.320 -0.048 0.000 0.217 425 A C 2.353 179.971 177.584 0.056 0.000 1.186 425 A CA 1.843 53.937 52.037 0.095 0.000 0.624 425 A CB -1.819 17.217 19.000 0.060 0.000 0.822 425 A HN 0.586 nan 8.150 nan 0.000 0.444 426 G N -0.531 108.291 108.800 0.036 0.000 2.469 426 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.219 426 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.219 426 G C 1.614 176.510 174.900 -0.008 0.000 1.150 426 G CA 0.881 45.984 45.100 0.005 0.000 0.763 426 G HN 0.582 nan 8.290 nan 0.000 0.561 427 R N 0.114 120.644 120.500 0.050 0.000 2.328 427 R HA 0.239 4.550 4.340 -0.048 0.000 0.200 427 R C 1.555 177.794 176.300 -0.101 0.000 0.983 427 R CA 0.468 56.598 56.100 0.049 0.000 1.062 427 R CB 0.075 30.483 30.300 0.179 0.000 0.956 427 R HN 0.435 nan 8.270 nan 0.000 0.479 428 G N -0.384 108.311 108.800 -0.175 0.000 2.154 428 G HA2 -0.190 3.741 3.960 -0.048 0.000 0.186 428 G HA3 -0.190 3.741 3.960 -0.048 0.000 0.186 428 G C -0.628 174.002 174.900 -0.450 0.000 1.000 428 G CA -0.715 44.081 45.100 -0.506 0.000 0.664 428 G HN 0.226 nan 8.290 nan 0.000 0.513 429 W N 0.242 121.592 121.300 0.082 0.000 2.390 429 W HA 0.785 5.415 4.660 -0.051 0.000 0.312 429 W C 0.447 177.035 176.519 0.115 0.000 1.123 429 W CA -1.089 56.376 57.345 0.200 0.000 1.202 429 W CB 0.905 30.470 29.460 0.175 0.000 1.251 429 W HN -0.039 nan 8.180 nan 0.000 0.511 430 R N 4.152 124.879 120.500 0.379 0.000 2.666 430 R HA 0.351 4.662 4.340 -0.048 0.000 0.275 430 R C -0.502 175.971 176.300 0.289 0.000 1.266 430 R CA -0.339 55.923 56.100 0.270 0.000 1.401 430 R CB -0.415 30.018 30.300 0.221 0.000 1.145 430 R HN 0.481 nan 8.270 nan 0.000 0.581 431 L N -1.512 119.860 121.223 0.248 0.000 2.322 431 L HA 0.661 4.972 4.340 -0.048 0.000 0.269 431 L C -0.579 176.436 176.870 0.242 0.000 1.012 431 L CA -1.075 53.908 54.840 0.238 0.000 0.815 431 L CB 2.109 44.275 42.059 0.179 0.000 1.295 431 L HN 0.245 nan 8.230 nan 0.000 0.438 432 N N 0.464 119.374 118.700 0.350 0.000 2.419 432 N HA 0.416 5.127 4.740 -0.048 0.000 0.264 432 N C -0.079 175.559 175.510 0.213 0.000 1.031 432 N CA -0.332 52.907 53.050 0.315 0.000 0.951 432 N CB 1.525 40.246 38.487 0.390 0.000 1.101 432 N HN 0.902 nan 8.380 nan 0.000 0.488 433 G N 2.322 111.175 108.800 0.087 0.000 2.355 433 G HA2 0.395 4.326 3.960 -0.048 0.000 0.276 433 G HA3 0.395 4.326 3.960 -0.048 0.000 0.276 433 G C -0.158 174.810 174.900 0.112 0.000 1.198 433 G CA -0.321 44.777 45.100 -0.004 0.000 0.876 433 G HN 0.393 nan 8.290 nan 0.000 0.478 434 L N 2.352 123.637 121.223 0.103 0.000 2.331 434 L HA 0.681 4.992 4.340 -0.048 0.000 0.268 434 L C 0.598 177.568 176.870 0.167 0.000 1.015 434 L CA -1.206 53.628 54.840 -0.009 0.000 0.807 434 L CB 1.849 43.852 42.059 -0.093 0.000 1.293 434 L HN 0.760 nan 8.230 nan 0.000 0.451 435 H N -0.979 118.204 119.070 0.188 0.000 2.960 435 H HA 0.507 5.034 4.556 -0.048 0.000 0.338 435 H C -0.857 174.562 175.328 0.152 0.000 1.261 435 H CA -1.184 54.995 56.048 0.218 0.000 1.136 435 H CB 1.385 31.291 29.762 0.238 0.000 1.875 435 H HN 0.478 nan 8.280 nan 0.000 0.550 436 R N 0.188 120.914 120.500 0.377 0.000 3.127 436 R HA -0.111 4.200 4.340 -0.048 0.000 0.247 436 R C -2.529 173.917 176.300 0.244 0.000 0.896 436 R CA 0.185 56.441 56.100 0.261 0.000 0.624 436 R CB -1.884 28.585 30.300 0.281 0.000 1.154 436 R HN 0.512 nan 8.270 nan 0.000 0.474 437 P HA 0.372 nan 4.420 nan 0.000 0.284 437 P C -2.575 174.795 177.300 0.116 0.000 1.287 437 P CA -2.112 61.071 63.100 0.139 0.000 0.824 437 P CB 0.485 32.235 31.700 0.084 0.000 1.180 438 P HA 0.425 nan 4.420 nan 0.000 0.271 438 P C -1.019 176.134 177.300 -0.244 0.000 1.220 438 P CA 0.427 63.460 63.100 -0.111 0.000 0.768 438 P CB 0.189 31.695 31.700 -0.323 0.000 0.848 439 A N 3.002 125.689 122.820 -0.222 0.000 2.569 439 A HA 0.582 4.873 4.320 -0.048 0.000 0.292 439 A C -1.369 176.153 177.584 -0.103 0.000 1.032 439 A CA -0.715 51.169 52.037 -0.256 0.000 0.669 439 A CB 0.329 19.166 19.000 -0.271 0.000 1.290 439 A HN 0.414 nan 8.150 nan 0.000 0.422 440 F N 0.569 120.480 119.950 -0.064 0.000 2.497 440 F HA 0.945 5.442 4.527 -0.050 0.000 0.331 440 F C 0.020 175.855 175.800 0.058 0.000 1.060 440 F CA -0.505 57.495 58.000 0.001 0.000 0.989 440 F CB 1.108 40.109 39.000 0.001 0.000 1.245 440 F HN 0.925 nan 8.300 nan 0.000 0.486 441 H N -0.159 119.022 119.070 0.185 0.000 2.851 441 H HA 0.690 5.216 4.556 -0.051 0.000 0.372 441 H C -2.157 173.226 175.328 0.092 0.000 1.158 441 H CA -1.867 54.186 56.048 0.008 0.000 1.159 441 H CB 1.321 30.970 29.762 -0.189 0.000 1.757 441 H HN 0.661 nan 8.280 nan 0.000 0.546 442 V N 2.417 122.167 119.914 -0.273 0.000 2.350 442 V HA 0.567 4.658 4.120 -0.048 0.000 0.285 442 V C 0.626 176.407 176.094 -0.521 0.000 1.014 442 V CA -0.507 61.583 62.300 -0.351 0.000 0.831 442 V CB 0.660 32.263 31.823 -0.367 0.000 1.000 442 V HN 0.991 nan 8.190 nan 0.000 0.433 443 A N 6.728 129.261 122.820 -0.478 0.000 2.527 443 A HA 0.577 4.868 4.320 -0.048 0.000 0.313 443 A C 0.128 177.727 177.584 0.024 0.000 1.410 443 A CA -0.310 51.604 52.037 -0.205 0.000 1.060 443 A CB -0.274 18.738 19.000 0.020 0.000 1.137 443 A HN 0.845 nan 8.150 nan 0.000 0.542 444 L N 2.051 123.292 121.223 0.031 0.000 2.485 444 L HA 0.218 4.529 4.340 -0.048 0.000 0.275 444 L C 0.621 177.818 176.870 0.545 0.000 1.207 444 L CA 0.489 55.379 54.840 0.084 0.000 0.855 444 L CB 0.468 42.571 42.059 0.073 0.000 1.114 444 L HN 0.626 nan 8.230 nan 0.000 0.485 445 T N 1.977 116.939 114.554 0.680 0.000 2.883 445 T HA 0.282 4.603 4.350 -0.048 0.000 0.301 445 T C 1.075 175.967 174.700 0.321 0.000 1.158 445 T CA -0.748 61.683 62.100 0.553 0.000 1.007 445 T CB 1.823 70.891 68.868 0.333 0.000 1.186 445 T HN 0.444 nan 8.240 nan 0.000 0.499 446 L N 1.058 122.378 121.223 0.160 0.000 2.151 446 L HA -0.224 4.087 4.340 -0.048 0.000 0.215 446 L C 2.680 179.500 176.870 -0.083 0.000 1.084 446 L CA 1.336 56.141 54.840 -0.058 0.000 0.764 446 L CB -0.273 41.574 42.059 -0.352 0.000 0.891 446 L HN 0.500 nan 8.230 nan 0.000 0.435 447 R N -0.514 119.918 120.500 -0.113 0.000 2.193 447 R HA -0.146 4.165 4.340 -0.048 0.000 0.229 447 R C 1.781 177.907 176.300 -0.289 0.000 1.110 447 R CA 1.294 57.263 56.100 -0.218 0.000 0.988 447 R CB -0.744 29.392 30.300 -0.274 0.000 0.871 447 R HN 0.585 nan 8.270 nan 0.000 0.458 448 H N -1.269 117.818 119.070 0.027 0.000 2.563 448 H HA 0.044 4.570 4.556 -0.050 0.000 0.264 448 H C 1.685 177.019 175.328 0.009 0.000 0.957 448 H CA 1.177 57.240 56.048 0.025 0.000 1.173 448 H CB 0.303 30.078 29.762 0.022 0.000 1.420 448 H HN 0.209 nan 8.280 nan 0.000 0.551 449 T N -1.437 113.164 114.554 0.079 0.000 3.118 449 T HA -0.027 4.294 4.350 -0.048 0.000 0.260 449 T C 0.730 175.435 174.700 0.008 0.000 1.139 449 T CA -0.073 62.049 62.100 0.037 0.000 1.085 449 T CB 0.089 68.958 68.868 0.003 0.000 0.934 449 T HN 0.128 nan 8.240 nan 0.000 0.518 450 E N 2.760 122.957 120.200 -0.006 0.000 2.408 450 E HA 0.251 4.572 4.350 -0.048 0.000 0.259 450 E C -2.519 174.083 176.600 0.004 0.000 1.110 450 E CA -2.317 54.073 56.400 -0.017 0.000 0.929 450 E CB 0.002 29.677 29.700 -0.042 0.000 0.971 450 E HN 0.272 nan 8.360 nan 0.000 0.438 451 P HA 0.090 nan 4.420 nan 0.000 0.271 451 P C 0.660 177.974 177.300 0.022 0.000 1.216 451 P CA 0.448 63.555 63.100 0.013 0.000 0.776 451 P CB 0.522 32.226 31.700 0.006 0.000 0.881 452 G N 1.236 110.060 108.800 0.039 0.000 2.205 452 G HA2 -0.331 3.600 3.960 -0.048 0.000 0.269 452 G HA3 -0.331 3.600 3.960 -0.048 0.000 0.269 452 G C 0.988 175.939 174.900 0.084 0.000 0.977 452 G CA 0.568 45.701 45.100 0.055 0.000 0.652 452 G HN 0.395 nan 8.290 nan 0.000 0.539 453 V N 0.178 120.141 119.914 0.082 0.000 2.244 453 V HA -0.198 3.893 4.120 -0.048 0.000 0.244 453 V C 2.862 179.097 176.094 0.236 0.000 1.042 453 V CA 2.154 64.534 62.300 0.134 0.000 1.006 453 V CB -0.840 31.043 31.823 0.100 0.000 0.641 453 V HN 0.313 nan 8.190 nan 0.000 0.446 454 V N 0.498 120.512 119.914 0.167 0.000 2.392 454 V HA -0.263 3.828 4.120 -0.048 0.000 0.249 454 V C 2.287 178.497 176.094 0.194 0.000 1.059 454 V CA 2.150 64.540 62.300 0.150 0.000 1.051 454 V CB -0.774 31.090 31.823 0.069 0.000 0.658 454 V HN 0.608 nan 8.190 nan 0.000 0.455 455 D N -0.325 120.163 120.400 0.148 0.000 2.117 455 D HA -0.184 4.427 4.640 -0.048 0.000 0.197 455 D C 2.269 178.662 176.300 0.155 0.000 0.987 455 D CA 1.256 55.331 54.000 0.125 0.000 0.829 455 D CB -0.254 40.599 40.800 0.088 0.000 0.961 455 D HN 0.369 nan 8.370 nan 0.000 0.460 456 R N -0.083 120.542 120.500 0.208 0.000 2.073 456 R HA -0.160 4.151 4.340 -0.048 0.000 0.234 456 R C 2.354 178.872 176.300 0.363 0.000 1.134 456 R CA 0.923 57.191 56.100 0.280 0.000 0.952 456 R CB -0.524 29.963 30.300 0.312 0.000 0.850 456 R HN 0.142 nan 8.270 nan 0.000 0.433 457 F N 1.478 121.542 119.950 0.190 0.000 2.046 457 F HA -0.235 4.263 4.527 -0.048 0.000 0.297 457 F C 1.928 177.609 175.800 -0.198 0.000 1.123 457 F CA 1.740 59.580 58.000 -0.266 0.000 1.199 457 F CB -0.434 38.276 39.000 -0.482 0.000 0.972 457 F HN -0.011 nan 8.300 nan 0.000 0.474 458 L N 0.142 121.380 121.223 0.024 0.000 2.012 458 L HA -0.260 4.051 4.340 -0.048 0.000 0.210 458 L C 2.861 179.658 176.870 -0.122 0.000 1.073 458 L CA 1.316 56.115 54.840 -0.067 0.000 0.748 458 L CB -1.421 40.685 42.059 0.078 0.000 0.891 458 L HN 0.327 nan 8.230 nan 0.000 0.431 459 A N 0.107 122.910 122.820 -0.028 0.000 1.851 459 A HA -0.271 4.020 4.320 -0.048 0.000 0.216 459 A C 1.967 179.526 177.584 -0.042 0.000 1.195 459 A CA 2.224 54.256 52.037 -0.009 0.000 0.622 459 A CB -0.734 18.294 19.000 0.047 0.000 0.831 459 A HN 0.388 nan 8.150 nan 0.000 0.444 460 D N -0.329 120.056 120.400 -0.026 0.000 2.182 460 D HA -0.127 4.484 4.640 -0.048 0.000 0.201 460 D C 1.859 178.048 176.300 -0.184 0.000 0.986 460 D CA 0.779 54.767 54.000 -0.020 0.000 0.847 460 D CB -0.305 40.616 40.800 0.202 0.000 0.942 460 D HN 0.417 nan 8.370 nan 0.000 0.467 461 L N 0.299 121.294 121.223 -0.380 0.000 2.056 461 L HA -0.191 4.120 4.340 -0.048 0.000 0.207 461 L C 2.443 179.195 176.870 -0.196 0.000 1.078 461 L CA 1.228 55.819 54.840 -0.414 0.000 0.749 461 L CB -0.137 41.555 42.059 -0.611 0.000 0.901 461 L HN 0.020 nan 8.230 nan 0.000 0.433 462 Q N -0.392 119.324 119.800 -0.141 0.000 2.167 462 Q HA -0.229 4.082 4.340 -0.048 0.000 0.202 462 Q C 1.597 177.567 176.000 -0.049 0.000 0.970 462 Q CA 1.837 57.597 55.803 -0.073 0.000 0.855 462 Q CB 0.194 28.904 28.738 -0.047 0.000 0.911 462 Q HN 0.465 nan 8.270 nan 0.000 0.438 463 D N -0.261 120.111 120.400 -0.048 0.000 2.149 463 D HA -0.082 4.529 4.640 -0.048 0.000 0.201 463 D C 1.615 177.898 176.300 -0.028 0.000 0.972 463 D CA 1.186 55.171 54.000 -0.025 0.000 0.835 463 D CB -0.163 40.630 40.800 -0.011 0.000 0.966 463 D HN 0.377 nan 8.370 nan 0.000 0.476 464 A N 0.587 123.376 122.820 -0.052 0.000 1.930 464 A HA -0.105 4.186 4.320 -0.048 0.000 0.217 464 A C 2.464 180.031 177.584 -0.028 0.000 1.175 464 A CA 0.998 53.005 52.037 -0.048 0.000 0.627 464 A CB -0.552 18.393 19.000 -0.091 0.000 0.815 464 A HN 0.140 nan 8.150 nan 0.000 0.443 465 V N -0.216 119.679 119.914 -0.031 0.000 2.379 465 V HA -0.184 3.907 4.120 -0.048 0.000 0.245 465 V C 3.041 179.137 176.094 0.004 0.000 1.044 465 V CA 1.657 63.951 62.300 -0.010 0.000 1.036 465 V CB -1.243 30.570 31.823 -0.017 0.000 0.664 465 V HN 0.595 nan 8.190 nan 0.000 0.453 466 A N -0.713 122.108 122.820 0.002 0.000 1.892 466 A HA -0.290 4.001 4.320 -0.048 0.000 0.218 466 A C 2.212 179.820 177.584 0.040 0.000 1.188 466 A CA 1.909 53.956 52.037 0.016 0.000 0.631 466 A CB -0.520 18.487 19.000 0.011 0.000 0.822 466 A HN 0.528 nan 8.150 nan 0.000 0.447 467 Q N -0.416 119.405 119.800 0.035 0.000 1.985 467 Q HA -0.159 4.152 4.340 -0.048 0.000 0.207 467 Q C 2.356 178.418 176.000 0.103 0.000 0.996 467 Q CA 1.964 57.801 55.803 0.057 0.000 0.851 467 Q CB -0.895 27.844 28.738 0.002 0.000 0.921 467 Q HN 0.470 nan 8.270 nan 0.000 0.418 468 V N 1.331 121.283 119.914 0.064 0.000 2.469 468 V HA -0.254 3.837 4.120 -0.048 0.000 0.251 468 V C 2.444 178.581 176.094 0.072 0.000 1.064 468 V CA 1.572 63.917 62.300 0.075 0.000 1.066 468 V CB -0.560 31.291 31.823 0.047 0.000 0.667 468 V HN 0.321 nan 8.190 nan 0.000 0.461 469 R N 0.100 120.631 120.500 0.052 0.000 2.105 469 R HA -0.105 4.206 4.340 -0.048 0.000 0.239 469 R C 1.880 178.197 176.300 0.029 0.000 1.135 469 R CA 1.611 57.730 56.100 0.032 0.000 0.967 469 R CB -0.334 29.978 30.300 0.020 0.000 0.861 469 R HN 0.524 nan 8.270 nan 0.000 0.442 470 A N -0.440 122.417 122.820 0.061 0.000 2.460 470 A HA 0.096 4.387 4.320 -0.048 0.000 0.258 470 A C -0.454 177.037 177.584 -0.153 0.000 1.300 470 A CA 0.019 52.050 52.037 -0.009 0.000 0.913 470 A CB 0.078 19.099 19.000 0.035 0.000 1.031 470 A HN 0.323 nan 8.150 nan 0.000 0.512 471 H N -0.753 118.322 119.070 0.008 0.000 3.229 471 H HA 0.241 4.768 4.556 -0.048 0.000 0.211 471 H C -2.862 172.476 175.328 0.016 0.000 1.364 471 H CA -0.966 55.089 56.048 0.011 0.000 1.270 471 H CB 0.256 30.025 29.762 0.012 0.000 2.309 471 H HN 0.297 nan 8.280 nan 0.000 0.520 476 T N -2.637 111.946 114.554 0.048 0.000 2.696 476 T HA 1.018 5.339 4.350 -0.048 0.000 0.291 476 T C 0.587 175.311 174.700 0.040 0.000 1.095 476 T CA -0.037 62.089 62.100 0.044 0.000 1.026 476 T CB 1.511 70.398 68.868 0.033 0.000 1.390 476 T HN 2.274 nan 8.240 nan 0.000 0.513 477 G N 0.492 109.315 108.800 0.038 0.000 2.253 477 G HA2 0.043 3.974 3.960 -0.048 0.000 0.190 477 G HA3 0.043 3.974 3.960 -0.048 0.000 0.190 477 G C 0.351 175.281 174.900 0.050 0.000 1.274 477 G CA 0.214 45.337 45.100 0.038 0.000 1.275 477 G HN 1.084 nan 8.290 nan 0.000 0.518 478 M N 2.011 121.656 119.600 0.075 0.000 2.541 478 M HA 0.607 5.058 4.480 -0.048 0.000 0.252 478 M C 2.424 178.829 176.300 0.175 0.000 1.125 478 M CA 2.174 57.539 55.300 0.108 0.000 1.091 478 M CB -0.452 32.239 32.600 0.150 0.000 1.420 478 M HN 1.228 nan 8.290 nan 0.000 0.486 479 A N 1.181 124.089 122.820 0.147 0.000 1.883 479 A HA -0.074 4.217 4.320 -0.048 0.000 0.217 479 A C -0.281 177.364 177.584 0.102 0.000 1.186 479 A CA 1.627 53.760 52.037 0.161 0.000 0.624 479 A CB -2.189 16.903 19.000 0.153 0.000 0.822 479 A HN 0.450 nan 8.150 nan 0.000 0.444 480 P HA -0.140 nan 4.420 nan 0.000 0.216 480 P C 1.643 178.930 177.300 -0.022 0.000 1.153 480 P CA 1.591 64.707 63.100 0.027 0.000 0.858 480 P CB -0.199 31.513 31.700 0.020 0.000 0.789 481 V N -1.512 118.372 119.914 -0.051 0.000 2.223 481 V HA -0.292 3.799 4.120 -0.048 0.000 0.244 481 V C 2.168 178.130 176.094 -0.221 0.000 1.045 481 V CA 1.904 64.112 62.300 -0.154 0.000 1.000 481 V CB -1.749 29.930 31.823 -0.240 0.000 0.635 481 V HN 0.006 nan 8.190 nan 0.000 0.445 482 Y N 1.371 121.515 120.300 -0.260 0.000 2.173 482 Y HA -0.163 4.357 4.550 -0.050 0.000 0.282 482 Y C 1.979 177.597 175.900 -0.469 0.000 1.192 482 Y CA 1.206 59.048 58.100 -0.430 0.000 1.176 482 Y CB -1.228 36.782 38.460 -0.750 0.000 0.969 482 Y HN 0.363 nan 8.280 nan 0.000 0.519 491 E N 0.860 121.056 120.200 -0.008 0.000 2.364 491 E HA 0.152 4.473 4.350 -0.048 0.000 0.196 491 E C 1.825 178.423 176.600 -0.003 0.000 0.990 491 E CA 0.029 56.428 56.400 -0.001 0.000 0.886 491 E CB -0.331 29.370 29.700 0.002 0.000 0.866 491 E HN 0.162 nan 8.360 nan 0.000 0.493 492 L N 1.172 122.389 121.223 -0.010 0.000 2.191 492 L HA -0.129 4.182 4.340 -0.048 0.000 0.212 492 L C 2.351 179.212 176.870 -0.016 0.000 1.103 492 L CA 0.814 55.647 54.840 -0.012 0.000 0.769 492 L CB -0.494 41.555 42.059 -0.018 0.000 0.908 492 L HN 0.163 nan 8.230 nan 0.000 0.438 493 V N 0.155 120.057 119.914 -0.021 0.000 2.287 493 V HA -0.276 3.815 4.120 -0.048 0.000 0.248 493 V C 2.650 178.741 176.094 -0.004 0.000 1.053 493 V CA 1.768 64.054 62.300 -0.024 0.000 1.027 493 V CB -0.711 31.097 31.823 -0.026 0.000 0.646 493 V HN 0.503 nan 8.190 nan 0.000 0.447 494 R N 0.019 120.523 120.500 0.007 0.000 2.092 494 R HA -0.143 4.168 4.340 -0.048 0.000 0.231 494 R C 2.253 178.566 176.300 0.023 0.000 1.119 494 R CA 1.321 57.433 56.100 0.020 0.000 0.970 494 R CB -0.513 29.799 30.300 0.021 0.000 0.864 494 R HN 0.574 nan 8.270 nan 0.000 0.440 495 Q N 0.533 120.342 119.800 0.015 0.000 2.170 495 Q HA -0.078 4.233 4.340 -0.048 0.000 0.203 495 Q C 2.129 178.144 176.000 0.025 0.000 0.976 495 Q CA 1.222 57.035 55.803 0.017 0.000 0.858 495 Q CB 0.171 28.915 28.738 0.010 0.000 0.907 495 Q HN 0.175 nan 8.270 nan 0.000 0.433 496 V N -0.043 119.881 119.914 0.018 0.000 2.374 496 V HA -0.169 3.922 4.120 -0.048 0.000 0.241 496 V C 1.904 178.032 176.094 0.058 0.000 1.034 496 V CA 0.800 63.113 62.300 0.021 0.000 1.037 496 V CB -0.234 31.577 31.823 -0.019 0.000 0.682 496 V HN 0.230 nan 8.190 nan 0.000 0.463 497 L N 0.343 121.591 121.223 0.042 0.000 2.187 497 L HA -0.165 4.146 4.340 -0.048 0.000 0.213 497 L C 2.499 179.466 176.870 0.162 0.000 1.100 497 L CA 2.149 57.044 54.840 0.092 0.000 0.765 497 L CB -1.368 40.721 42.059 0.050 0.000 0.904 497 L HN 0.358 nan 8.230 nan 0.000 0.437 498 T N -1.202 113.415 114.554 0.105 0.000 2.812 498 T HA -0.087 4.234 4.350 -0.048 0.000 0.264 498 T C 1.871 176.630 174.700 0.099 0.000 1.042 498 T CA 1.197 63.353 62.100 0.092 0.000 1.140 498 T CB -0.615 68.287 68.868 0.056 0.000 0.870 498 T HN 0.502 nan 8.240 nan 0.000 0.445 499 G N 0.562 109.421 108.800 0.098 0.000 2.432 499 G HA2 -0.186 3.745 3.960 -0.048 0.000 0.219 499 G HA3 -0.186 3.745 3.960 -0.048 0.000 0.219 499 G C 1.342 176.318 174.900 0.127 0.000 1.135 499 G CA 0.358 45.513 45.100 0.091 0.000 0.767 499 G HN 0.448 nan 8.290 nan 0.000 0.550 500 F N 1.514 121.473 119.950 0.015 0.000 2.113 500 F HA 0.046 4.541 4.527 -0.054 0.000 0.297 500 F C 2.512 178.336 175.800 0.040 0.000 1.103 500 F CA 1.008 59.017 58.000 0.015 0.000 1.248 500 F CB -0.191 38.809 39.000 -0.000 0.000 0.999 500 F HN 0.085 nan 8.300 nan 0.000 0.475 501 I N 0.117 120.739 120.570 0.086 0.000 2.423 501 I HA -0.287 3.854 4.170 -0.048 0.000 0.254 501 I C 1.691 177.845 176.117 0.060 0.000 1.151 501 I CA 1.433 62.759 61.300 0.044 0.000 1.421 501 I CB -0.627 37.454 38.000 0.134 0.000 1.079 501 I HN 0.129 nan 8.210 nan 0.000 0.431 502 D N 0.839 121.264 120.400 0.041 0.000 2.137 502 D HA -0.049 4.562 4.640 -0.048 0.000 0.202 502 D C 2.372 178.679 176.300 0.012 0.000 0.970 502 D CA 0.974 55.003 54.000 0.050 0.000 0.837 502 D CB -0.139 40.681 40.800 0.035 0.000 0.981 502 D HN 0.236 nan 8.370 nan 0.000 0.475 503 L N 0.263 121.448 121.223 -0.062 0.000 2.046 503 L HA -0.139 4.172 4.340 -0.048 0.000 0.208 503 L C 2.458 179.232 176.870 -0.159 0.000 1.077 503 L CA 0.660 55.439 54.840 -0.101 0.000 0.747 503 L CB -0.434 41.552 42.059 -0.121 0.000 0.896 503 L HN 0.086 nan 8.230 nan 0.000 0.432 504 L N -1.316 119.738 121.223 -0.282 0.000 2.013 504 L HA -0.277 4.034 4.340 -0.048 0.000 0.212 504 L C 2.159 178.895 176.870 -0.224 0.000 1.073 504 L CA 1.675 56.328 54.840 -0.311 0.000 0.753 504 L CB -0.577 41.250 42.059 -0.387 0.000 0.890 504 L HN 0.246 nan 8.230 nan 0.000 0.432 505 Y N -0.363 119.877 120.300 -0.101 0.000 2.471 505 Y HA 0.073 4.585 4.550 -0.063 0.000 0.286 505 Y C 1.212 177.089 175.900 -0.037 0.000 1.188 505 Y CA -0.268 57.799 58.100 -0.054 0.000 1.286 505 Y CB -0.011 38.424 38.460 -0.042 0.000 1.072 505 Y HN 0.200 nan 8.280 nan 0.000 0.517 506 E N 0.502 120.741 120.200 0.065 0.000 2.373 506 E HA 0.354 4.675 4.350 -0.048 0.000 0.267 506 E C -0.718 175.900 176.600 0.029 0.000 1.032 506 E CA -0.150 56.274 56.400 0.040 0.000 0.889 506 E CB 0.751 30.456 29.700 0.009 0.000 0.984 506 E HN -0.051 nan 8.360 nan 0.000 0.425 507 V N 0.000 119.935 119.914 0.035 0.000 2.409 507 V HA 0.000 4.091 4.120 -0.048 0.000 0.244 507 V CA 0.000 62.319 62.300 0.032 0.000 1.235 507 V CB 0.000 31.851 31.823 0.047 0.000 1.184 507 V HN 0.000 nan 8.190 nan 0.000 0.556