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 2wrb_1_C DATA FIRST_RESID 7 DATA SEQUENCE ICIGYHANNS TEKVDTILER NVTVTHAKDI LEKTHNGKLc KLNGIPPLEL DATA SEQUENCE GDcSIAGWLL GNPEcDRLLS VPEWSYIMEK ENPRDGLcYP GSFNDYEELK DATA SEQUENCE HLLSSVKHFE KVKILPKDRW TQHTTTGGSR AcAVSGNPSF FRNMVWLTEK DATA SEQUENCE GSNYPVAKGS YNNTSGEQML IIWGVHHPND ETEQRTLYQN VGTYVSVGTS DATA SEQUENCE TLNKRSTPDI ATRPKVNGLG SRMEFSWTLL DMWDTINFES TGNLIAPEYG DATA SEQUENCE FKISKRGSSG IMKTEGTLEN cETKcQTPLG AINTTLPFHN VHPLTIGEcP DATA SEQUENCE KYVKSEKLVL ATGLRNVPXX XXXGLFGAIA GFIEGGWQGM IDGWYGYXXX DATA SEQUENCE XXXXXXXAAD KESTQKAFDG ITNKVNSVIE KMNTQFEAVG KEFSNLERRL DATA SEQUENCE ENLNKKMEDG FLDVWTYNAE LLVLMENERT LDFHDSNVKN LYDKVRMQLR DATA SEQUENCE DNVKEL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.214 176.117 0.162 0.000 1.063 7 I CA 0.000 61.348 61.300 0.079 0.000 1.566 7 I CB 0.000 38.024 38.000 0.040 0.000 1.214 8 C N 6.414 125.863 119.300 0.248 0.000 2.493 8 C HA 0.703 5.166 4.460 0.005 0.000 0.326 8 C C -0.468 174.861 174.990 0.565 0.000 1.200 8 C CA -0.445 58.800 59.018 0.378 0.000 1.739 8 C CB 1.324 29.239 27.740 0.293 0.000 2.300 8 C HN 0.436 nan 8.230 nan 0.000 0.500 9 I N 2.695 123.589 120.570 0.539 0.000 2.355 9 I HA 0.687 4.859 4.170 0.005 0.000 0.288 9 I C 0.625 176.822 176.117 0.134 0.000 0.999 9 I CA 0.781 62.304 61.300 0.373 0.000 1.163 9 I CB 1.183 39.425 38.000 0.403 0.000 1.316 9 I HN 0.851 nan 8.210 nan 0.000 0.454 10 G N 4.865 113.467 108.800 -0.330 0.000 2.727 10 G HA2 0.693 4.656 3.960 0.005 0.000 0.289 10 G HA3 0.693 4.656 3.960 0.005 0.000 0.289 10 G C -1.862 172.606 174.900 -0.721 0.000 1.418 10 G CA -0.537 43.790 45.100 -1.289 0.000 0.818 10 G HN 0.397 nan 8.290 nan 0.000 0.486 11 Y N -1.908 117.951 120.300 -0.736 0.000 2.605 11 Y HA 0.766 5.320 4.550 0.007 0.000 0.343 11 Y C -0.079 175.726 175.900 -0.159 0.000 1.036 11 Y CA -1.612 56.350 58.100 -0.229 0.000 1.065 11 Y CB 0.931 39.336 38.460 -0.091 0.000 1.288 11 Y HN 0.771 nan 8.280 nan 0.000 0.481 12 H N 1.270 120.405 119.070 0.108 0.000 2.757 12 H HA 0.639 5.198 4.556 0.004 0.000 0.370 12 H C -1.135 174.249 175.328 0.092 0.000 1.172 12 H CA -0.054 56.059 56.048 0.108 0.000 1.426 12 H CB 0.919 30.813 29.762 0.220 0.000 1.438 12 H HN 1.010 nan 8.280 nan 0.000 0.612 13 A N 4.843 127.379 122.820 -0.474 0.000 2.541 13 A HA 0.286 4.609 4.320 0.005 0.000 0.285 13 A C -0.694 176.653 177.584 -0.396 0.000 1.058 13 A CA -0.735 51.014 52.037 -0.480 0.000 0.886 13 A CB 0.130 19.032 19.000 -0.163 0.000 1.411 13 A HN 0.931 nan 8.150 nan 0.000 0.403 14 N N 1.394 119.812 118.700 -0.471 0.000 2.531 14 N HA 0.279 5.021 4.740 0.005 0.000 0.301 14 N C 0.361 175.836 175.510 -0.059 0.000 1.310 14 N CA -0.114 52.886 53.050 -0.083 0.000 0.949 14 N CB 0.130 38.666 38.487 0.081 0.000 1.111 14 N HN 0.411 nan 8.380 nan 0.000 0.565 15 N N -1.678 117.021 118.700 -0.002 0.000 2.320 15 N HA 0.066 4.809 4.740 0.005 0.000 0.237 15 N C -0.588 174.915 175.510 -0.011 0.000 1.129 15 N CA -0.408 52.640 53.050 -0.004 0.000 0.854 15 N CB -0.364 38.135 38.487 0.019 0.000 1.083 15 N HN 0.426 nan 8.380 nan 0.000 0.504 16 S N 0.099 115.777 115.700 -0.036 0.000 2.579 16 S HA 0.198 4.671 4.470 0.005 0.000 0.275 16 S C 1.051 175.631 174.600 -0.033 0.000 1.345 16 S CA 0.238 58.419 58.200 -0.032 0.000 1.031 16 S CB 0.449 63.609 63.200 -0.067 0.000 0.892 16 S HN 0.533 nan 8.310 nan 0.000 0.529 17 T N 0.056 114.599 114.554 -0.017 0.000 3.043 17 T HA 0.285 4.638 4.350 0.005 0.000 0.272 17 T C 0.137 174.828 174.700 -0.015 0.000 0.990 17 T CA -0.387 61.703 62.100 -0.017 0.000 0.897 17 T CB -0.074 68.790 68.868 -0.007 0.000 1.111 17 T HN 0.585 nan 8.240 nan 0.000 0.529 18 E N 2.723 122.916 120.200 -0.013 0.000 2.480 18 E HA 0.142 4.495 4.350 0.005 0.000 0.258 18 E C -0.339 176.251 176.600 -0.016 0.000 0.984 18 E CA 0.295 56.692 56.400 -0.005 0.000 0.930 18 E CB 0.391 30.097 29.700 0.009 0.000 0.936 18 E HN 0.190 nan 8.360 nan 0.000 0.466 19 K N 3.489 123.882 120.400 -0.011 0.000 2.182 19 K HA 0.422 4.744 4.320 0.005 0.000 0.262 19 K C -0.624 175.967 176.600 -0.014 0.000 0.957 19 K CA -0.875 55.402 56.287 -0.017 0.000 0.842 19 K CB 1.637 34.127 32.500 -0.017 0.000 1.099 19 K HN 0.442 nan 8.250 nan 0.000 0.438 20 V N -1.474 118.428 119.914 -0.019 0.000 3.126 20 V HA 0.597 4.720 4.120 0.005 0.000 0.314 20 V C -0.800 175.279 176.094 -0.024 0.000 1.138 20 V CA -0.977 61.312 62.300 -0.018 0.000 1.034 20 V CB 2.274 34.089 31.823 -0.013 0.000 1.075 20 V HN 0.541 nan 8.190 nan 0.000 0.442 21 D N 1.231 121.615 120.400 -0.027 0.000 2.269 21 D HA 0.728 5.371 4.640 0.005 0.000 0.244 21 D C -0.074 176.206 176.300 -0.034 0.000 0.992 21 D CA 0.065 54.046 54.000 -0.032 0.000 0.894 21 D CB 2.120 42.899 40.800 -0.036 0.000 1.248 21 D HN 1.104 nan 8.370 nan 0.000 0.468 22 T N -2.212 112.322 114.554 -0.034 0.000 2.907 22 T HA 0.357 4.710 4.350 0.005 0.000 0.290 22 T C 1.445 176.121 174.700 -0.039 0.000 1.066 22 T CA -0.747 61.332 62.100 -0.035 0.000 1.012 22 T CB 0.922 69.772 68.868 -0.029 0.000 1.184 22 T HN 0.114 nan 8.240 nan 0.000 0.522 23 I N 0.499 121.045 120.570 -0.040 0.000 2.194 23 I HA -0.117 4.056 4.170 0.005 0.000 0.246 23 I C 2.139 178.235 176.117 -0.035 0.000 1.093 23 I CA 1.645 62.920 61.300 -0.042 0.000 1.355 23 I CB -0.857 37.119 38.000 -0.040 0.000 1.046 23 I HN 0.650 nan 8.210 nan 0.000 0.413 24 L N -0.634 120.569 121.223 -0.033 0.000 2.354 24 L HA 0.060 4.403 4.340 0.005 0.000 0.212 24 L C 0.563 177.415 176.870 -0.030 0.000 1.091 24 L CA 0.447 55.269 54.840 -0.031 0.000 0.828 24 L CB 0.052 42.091 42.059 -0.033 0.000 0.973 24 L HN 0.280 nan 8.230 nan 0.000 0.461 25 E N 0.093 120.274 120.200 -0.031 0.000 2.445 25 E HA 0.585 4.938 4.350 0.005 0.000 0.273 25 E C -1.016 175.566 176.600 -0.030 0.000 0.961 25 E CA -0.952 55.430 56.400 -0.030 0.000 0.807 25 E CB 1.885 31.566 29.700 -0.032 0.000 1.362 25 E HN 0.032 nan 8.360 nan 0.000 0.453 26 R N 0.011 120.495 120.500 -0.028 0.000 2.799 26 R HA 0.505 4.848 4.340 0.005 0.000 0.270 26 R C -0.647 175.638 176.300 -0.026 0.000 1.010 26 R CA -1.178 54.906 56.100 -0.027 0.000 0.916 26 R CB 0.490 30.775 30.300 -0.025 0.000 1.228 26 R HN 0.525 nan 8.270 nan 0.000 0.469 27 N N -1.005 117.680 118.700 -0.025 0.000 2.735 27 N HA -0.136 4.607 4.740 0.005 0.000 0.248 27 N C -1.071 174.422 175.510 -0.027 0.000 1.083 27 N CA 0.680 53.716 53.050 -0.023 0.000 0.703 27 N CB -0.918 37.557 38.487 -0.020 0.000 1.005 27 N HN 0.415 nan 8.380 nan 0.000 0.550 28 V N 0.623 120.519 119.914 -0.031 0.000 2.461 28 V HA 0.239 4.362 4.120 0.005 0.000 0.275 28 V C 0.806 176.874 176.094 -0.042 0.000 1.047 28 V CA -0.161 62.116 62.300 -0.038 0.000 0.955 28 V CB 1.508 33.307 31.823 -0.041 0.000 0.988 28 V HN 0.231 nan 8.190 nan 0.000 0.471 29 T N 5.377 119.901 114.554 -0.050 0.000 2.771 29 T HA 0.550 4.903 4.350 0.005 0.000 0.291 29 T C -0.116 174.533 174.700 -0.084 0.000 0.954 29 T CA -0.376 61.690 62.100 -0.058 0.000 1.045 29 T CB 1.258 70.093 68.868 -0.055 0.000 0.917 29 T HN 0.692 nan 8.240 nan 0.000 0.484 30 V N 0.549 120.409 119.914 -0.091 0.000 3.046 30 V HA 0.672 4.795 4.120 0.005 0.000 0.316 30 V C 1.285 177.265 176.094 -0.190 0.000 1.104 30 V CA -0.464 61.755 62.300 -0.134 0.000 1.006 30 V CB 1.312 33.078 31.823 -0.095 0.000 1.058 30 V HN 0.863 nan 8.190 nan 0.000 0.440 31 T N -0.721 113.640 114.554 -0.321 0.000 2.812 31 T HA 0.088 4.441 4.350 0.005 0.000 0.264 31 T C 0.521 174.809 174.700 -0.686 0.000 1.042 31 T CA 1.575 63.330 62.100 -0.574 0.000 1.140 31 T CB -0.612 67.780 68.868 -0.792 0.000 0.870 31 T HN 0.983 nan 8.240 nan 0.000 0.445 32 H N -0.012 119.110 119.070 0.087 0.000 2.996 32 H HA 0.796 5.354 4.556 0.004 0.000 0.368 32 H C -0.779 174.609 175.328 0.099 0.000 1.185 32 H CA -0.703 55.423 56.048 0.131 0.000 1.160 32 H CB 1.859 31.763 29.762 0.238 0.000 1.820 32 H HN 0.474 nan 8.280 nan 0.000 0.547 33 A N 1.709 124.647 122.820 0.197 0.000 2.572 33 A HA 0.670 4.992 4.320 0.005 0.000 0.295 33 A C -1.344 176.307 177.584 0.111 0.000 1.072 33 A CA -0.880 51.232 52.037 0.125 0.000 0.691 33 A CB 2.014 21.055 19.000 0.070 0.000 1.291 33 A HN 0.417 nan 8.150 nan 0.000 0.404 34 K N 1.111 121.563 120.400 0.088 0.000 2.270 34 K HA 0.428 4.751 4.320 0.005 0.000 0.255 34 K C -1.702 174.933 176.600 0.058 0.000 0.936 34 K CA -0.371 55.960 56.287 0.073 0.000 0.809 34 K CB 1.841 34.381 32.500 0.066 0.000 1.131 34 K HN 0.842 nan 8.250 nan 0.000 0.427 35 D N 3.088 123.521 120.400 0.055 0.000 2.198 35 D HA 0.200 4.842 4.640 0.005 0.000 0.245 35 D C 0.907 177.244 176.300 0.062 0.000 1.079 35 D CA -0.438 53.593 54.000 0.051 0.000 0.854 35 D CB 0.718 41.545 40.800 0.046 0.000 1.148 35 D HN 0.534 nan 8.370 nan 0.000 0.456 36 I N 1.220 121.837 120.570 0.078 0.000 3.974 36 I HA 0.337 4.509 4.170 0.005 0.000 0.334 36 I C -0.670 175.542 176.117 0.158 0.000 1.437 36 I CA -0.440 60.928 61.300 0.112 0.000 1.113 36 I CB 0.222 38.311 38.000 0.149 0.000 1.063 36 I HN 0.124 nan 8.210 nan 0.000 0.400 37 L N 2.290 123.583 121.223 0.116 0.000 2.280 37 L HA 0.528 4.871 4.340 0.005 0.000 0.287 37 L C -0.086 176.846 176.870 0.104 0.000 1.023 37 L CA -0.142 54.772 54.840 0.123 0.000 0.819 37 L CB 1.182 43.277 42.059 0.060 0.000 1.212 37 L HN 0.117 nan 8.230 nan 0.000 0.420 38 E N 4.178 124.457 120.200 0.131 0.000 2.289 38 E HA 0.264 4.617 4.350 0.005 0.000 0.278 38 E C -0.250 176.439 176.600 0.147 0.000 1.032 38 E CA 0.193 56.665 56.400 0.119 0.000 0.854 38 E CB 0.682 30.444 29.700 0.104 0.000 1.046 38 E HN 0.640 nan 8.360 nan 0.000 0.409 39 K N 1.692 122.164 120.400 0.120 0.000 2.553 39 K HA 0.250 4.573 4.320 0.005 0.000 0.205 39 K C -0.441 176.254 176.600 0.158 0.000 1.168 39 K CA -0.415 55.951 56.287 0.131 0.000 1.043 39 K CB 0.793 33.349 32.500 0.094 0.000 0.967 39 K HN 0.288 nan 8.250 nan 0.000 0.585 40 T N 1.906 116.551 114.554 0.153 0.000 2.885 40 T HA 0.388 4.741 4.350 0.005 0.000 0.285 40 T C -0.849 173.989 174.700 0.230 0.000 1.019 40 T CA -0.688 61.526 62.100 0.190 0.000 1.010 40 T CB 1.117 70.040 68.868 0.092 0.000 1.022 40 T HN 0.420 nan 8.240 nan 0.000 0.466 41 H N -0.308 118.770 119.070 0.013 0.000 2.907 41 H HA 0.621 5.180 4.556 0.005 0.000 0.361 41 H C 0.295 175.619 175.328 -0.007 0.000 1.194 41 H CA -1.211 54.833 56.048 -0.006 0.000 1.152 41 H CB 0.917 30.675 29.762 -0.006 0.000 1.867 41 H HN 0.423 nan 8.280 nan 0.000 0.561 42 N N 0.253 118.941 118.700 -0.020 0.000 2.276 42 N HA 0.091 4.834 4.740 0.005 0.000 0.212 42 N C 1.145 176.598 175.510 -0.094 0.000 1.127 42 N CA 0.167 53.168 53.050 -0.082 0.000 0.834 42 N CB 0.058 38.526 38.487 -0.032 0.000 1.014 42 N HN 1.134 nan 8.380 nan 0.000 0.491 43 G N 0.039 108.774 108.800 -0.108 0.000 2.225 43 G HA2 -0.356 3.607 3.960 0.005 0.000 0.272 43 G HA3 -0.356 3.607 3.960 0.005 0.000 0.272 43 G C -0.293 174.614 174.900 0.012 0.000 0.996 43 G CA 0.878 45.959 45.100 -0.032 0.000 0.710 43 G HN 0.555 nan 8.290 nan 0.000 0.522 44 K N -0.744 119.665 120.400 0.015 0.000 2.259 44 K HA 0.699 5.021 4.320 0.005 0.000 0.249 44 K C 0.102 176.715 176.600 0.022 0.000 0.942 44 K CA -0.979 55.314 56.287 0.010 0.000 0.816 44 K CB 1.900 34.400 32.500 -0.000 0.000 1.155 44 K HN 0.090 nan 8.250 nan 0.000 0.428 45 L N 1.900 123.137 121.223 0.024 0.000 2.350 45 L HA 0.399 4.742 4.340 0.005 0.000 0.275 45 L C -0.469 176.439 176.870 0.063 0.000 1.099 45 L CA -0.468 54.404 54.840 0.054 0.000 0.808 45 L CB 0.953 43.046 42.059 0.056 0.000 1.149 45 L HN 0.711 nan 8.230 nan 0.000 0.442 46 c N 0.451 119.121 118.600 0.118 0.000 3.285 46 c HA 0.409 4.982 4.570 0.005 0.000 0.320 46 c C -0.339 173.841 174.090 0.151 0.000 1.411 46 c CA -1.552 54.831 56.329 0.090 0.000 1.429 46 c CB 2.066 44.607 42.510 0.052 0.000 1.812 46 c HN 0.677 nan 8.230 nan 0.000 0.454 47 K N 0.547 121.003 120.400 0.094 0.000 2.355 47 K HA 0.417 4.739 4.320 0.005 0.000 0.270 47 K C -0.972 175.716 176.600 0.146 0.000 1.003 47 K CA -0.243 56.108 56.287 0.108 0.000 0.957 47 K CB 0.380 32.914 32.500 0.056 0.000 0.939 47 K HN 0.363 nan 8.250 nan 0.000 0.482 48 L N 3.364 124.705 121.223 0.197 0.000 2.294 48 L HA 0.195 4.538 4.340 0.005 0.000 0.283 48 L C -0.704 176.244 176.870 0.129 0.000 1.015 48 L CA 0.212 55.154 54.840 0.170 0.000 0.831 48 L CB 0.164 42.374 42.059 0.253 0.000 1.217 48 L HN 0.734 nan 8.230 nan 0.000 0.420 49 N N 3.926 122.678 118.700 0.086 0.000 2.735 49 N HA -0.204 4.538 4.740 0.005 0.000 0.248 49 N C 0.934 176.472 175.510 0.047 0.000 1.083 49 N CA 0.971 54.059 53.050 0.062 0.000 0.703 49 N CB -1.001 37.527 38.487 0.068 0.000 1.005 49 N HN 1.167 nan 8.380 nan 0.000 0.550 50 G N -1.518 107.311 108.800 0.049 0.000 2.241 50 G HA2 -0.305 3.657 3.960 0.005 0.000 0.244 50 G HA3 -0.305 3.657 3.960 0.005 0.000 0.244 50 G C 0.160 175.085 174.900 0.041 0.000 0.998 50 G CA 0.331 45.453 45.100 0.037 0.000 0.621 50 G HN 0.426 nan 8.290 nan 0.000 0.519 51 I N 2.506 123.110 120.570 0.056 0.000 2.460 51 I HA 0.408 4.581 4.170 0.005 0.000 0.298 51 I C -2.117 174.039 176.117 0.065 0.000 0.989 51 I CA -2.559 58.773 61.300 0.055 0.000 1.173 51 I CB 2.079 40.108 38.000 0.047 0.000 1.338 51 I HN -0.112 nan 8.210 nan 0.000 0.456 52 P HA 0.303 nan 4.420 nan 0.000 0.276 52 P C -2.674 174.569 177.300 -0.095 0.000 1.261 52 P CA -1.703 61.381 63.100 -0.026 0.000 0.800 52 P CB 0.006 31.686 31.700 -0.035 0.000 1.066 53 P HA 0.263 nan 4.420 nan 0.000 0.290 53 P C -0.861 176.131 177.300 -0.513 0.000 1.275 53 P CA -0.648 62.067 63.100 -0.641 0.000 0.841 53 P CB 0.479 31.374 31.700 -1.342 0.000 1.042 54 L N 2.895 123.693 121.223 -0.708 0.000 2.477 54 L HA 0.078 4.421 4.340 0.005 0.000 0.272 54 L C 0.126 176.542 176.870 -0.756 0.000 1.157 54 L CA 0.750 55.002 54.840 -0.980 0.000 0.889 54 L CB -0.616 40.311 42.059 -1.886 0.000 1.158 54 L HN 0.318 nan 8.230 nan 0.000 0.473 55 E N 6.159 126.009 120.200 -0.584 0.000 2.146 55 E HA 0.160 4.513 4.350 0.005 0.000 0.282 55 E C 0.402 176.711 176.600 -0.484 0.000 0.989 55 E CA -0.288 55.843 56.400 -0.448 0.000 0.799 55 E CB 1.331 30.847 29.700 -0.306 0.000 1.088 55 E HN 0.706 nan 8.360 nan 0.000 0.397 56 L N 2.413 123.371 121.223 -0.442 0.000 2.513 56 L HA 0.134 4.476 4.340 0.005 0.000 0.222 56 L C 1.369 178.085 176.870 -0.256 0.000 1.096 56 L CA 0.519 55.108 54.840 -0.419 0.000 0.857 56 L CB -0.334 41.478 42.059 -0.412 0.000 1.026 56 L HN 0.933 nan 8.230 nan 0.000 0.469 57 G N 0.793 109.468 108.800 -0.207 0.000 2.561 57 G HA2 -0.362 3.600 3.960 0.005 0.000 0.289 57 G HA3 -0.362 3.600 3.960 0.005 0.000 0.289 57 G C 0.457 175.292 174.900 -0.108 0.000 1.169 57 G CA 0.408 45.426 45.100 -0.137 0.000 0.980 57 G HN 0.272 nan 8.290 nan 0.000 0.550 58 D N 0.704 121.056 120.400 -0.079 0.000 2.340 58 D HA 0.178 4.821 4.640 0.005 0.000 0.220 58 D C 0.880 177.149 176.300 -0.052 0.000 1.039 58 D CA 0.506 54.471 54.000 -0.057 0.000 0.866 58 D CB -0.146 40.632 40.800 -0.037 0.000 0.913 58 D HN 0.383 nan 8.370 nan 0.000 0.523 59 c N 0.730 119.288 118.600 -0.070 0.000 2.443 59 c HA 0.406 4.979 4.570 0.005 0.000 0.369 59 c C 1.003 175.056 174.090 -0.062 0.000 1.241 59 c CA -0.693 55.608 56.329 -0.047 0.000 2.413 59 c CB 1.150 43.640 42.510 -0.033 0.000 2.451 59 c HN 0.272 nan 8.230 nan 0.000 0.595 60 S N 1.776 117.463 115.700 -0.021 0.000 2.651 60 S HA 0.481 4.954 4.470 0.005 0.000 0.291 60 S C 0.965 175.574 174.600 0.015 0.000 1.141 60 S CA -0.646 57.548 58.200 -0.011 0.000 1.027 60 S CB 0.493 63.702 63.200 0.015 0.000 1.043 60 S HN 0.605 nan 8.310 nan 0.000 0.530 61 I N 1.236 121.815 120.570 0.015 0.000 2.194 61 I HA -0.237 3.935 4.170 0.005 0.000 0.246 61 I C 2.846 178.994 176.117 0.052 0.000 1.093 61 I CA 1.796 63.119 61.300 0.038 0.000 1.355 61 I CB -1.183 36.761 38.000 -0.095 0.000 1.046 61 I HN 0.867 nan 8.210 nan 0.000 0.413 62 A N 1.220 124.043 122.820 0.005 0.000 1.877 62 A HA -0.115 4.208 4.320 0.005 0.000 0.216 62 A C 2.491 180.009 177.584 -0.109 0.000 1.186 62 A CA 1.919 53.842 52.037 -0.190 0.000 0.620 62 A CB -1.395 17.357 19.000 -0.414 0.000 0.822 62 A HN 0.448 nan 8.150 nan 0.000 0.443 63 G N -1.532 107.254 108.800 -0.023 0.000 2.440 63 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 63 G HA3 -0.287 3.676 3.960 0.005 0.000 0.218 63 G C 1.366 176.322 174.900 0.093 0.000 1.154 63 G CA 1.188 46.314 45.100 0.044 0.000 0.767 63 G HN 0.689 nan 8.290 nan 0.000 0.552 64 W N 1.325 122.561 121.300 -0.106 0.000 2.353 64 W HA -0.009 4.654 4.660 0.005 0.000 0.319 64 W C 2.346 178.817 176.519 -0.080 0.000 1.207 64 W CA 1.396 58.676 57.345 -0.108 0.000 1.291 64 W CB -0.682 28.667 29.460 -0.185 0.000 1.159 64 W HN 0.123 nan 8.180 nan 0.000 0.478 65 L N 0.198 121.238 121.223 -0.305 0.000 2.046 65 L HA -0.240 4.103 4.340 0.005 0.000 0.208 65 L C 2.552 179.296 176.870 -0.210 0.000 1.077 65 L CA 1.345 55.869 54.840 -0.528 0.000 0.747 65 L CB -1.012 40.769 42.059 -0.463 0.000 0.896 65 L HN 0.060 nan 8.230 nan 0.000 0.432 66 L N -0.398 120.699 121.223 -0.210 0.000 2.376 66 L HA 0.008 4.351 4.340 0.005 0.000 0.219 66 L C 1.221 178.063 176.870 -0.047 0.000 1.133 66 L CA 0.661 55.322 54.840 -0.299 0.000 0.816 66 L CB -0.560 40.972 42.059 -0.878 0.000 0.933 66 L HN 0.545 nan 8.230 nan 0.000 0.449 67 G N 0.992 109.804 108.800 0.020 0.000 2.248 67 G HA2 -0.268 3.695 3.960 0.005 0.000 0.252 67 G HA3 -0.268 3.695 3.960 0.005 0.000 0.252 67 G C 0.028 175.030 174.900 0.170 0.000 1.085 67 G CA -0.050 45.105 45.100 0.091 0.000 0.845 67 G HN 0.359 nan 8.290 nan 0.000 0.494 68 N N 0.433 119.261 118.700 0.214 0.000 2.357 68 N HA 0.133 4.876 4.740 0.005 0.000 0.257 68 N C -0.385 175.161 175.510 0.060 0.000 1.250 68 N CA -1.010 52.125 53.050 0.142 0.000 0.862 68 N CB 1.042 39.614 38.487 0.142 0.000 1.066 68 N HN 0.119 nan 8.380 nan 0.000 0.468 69 P HA -0.076 nan 4.420 nan 0.000 0.220 69 P C 0.598 177.911 177.300 0.023 0.000 1.148 69 P CA 0.972 64.082 63.100 0.017 0.000 0.803 69 P CB 0.323 32.022 31.700 -0.001 0.000 0.782 70 E N -1.520 118.691 120.200 0.018 0.000 2.516 70 E HA -0.059 4.294 4.350 0.005 0.000 0.199 70 E C 0.298 176.914 176.600 0.027 0.000 1.069 70 E CA 0.457 56.868 56.400 0.018 0.000 0.876 70 E CB -0.895 28.812 29.700 0.011 0.000 0.843 70 E HN 0.171 nan 8.360 nan 0.000 0.530 71 c N 0.771 119.400 118.600 0.048 0.000 2.647 71 c HA 0.272 4.844 4.570 0.005 0.000 0.296 71 c C 0.872 175.010 174.090 0.078 0.000 1.403 71 c CA -0.817 55.551 56.329 0.067 0.000 1.781 71 c CB -0.579 42.001 42.510 0.118 0.000 2.464 71 c HN 0.246 nan 8.230 nan 0.000 0.559 72 D N 0.968 121.399 120.400 0.052 0.000 2.249 72 D HA -0.025 4.618 4.640 0.005 0.000 0.205 72 D C 2.087 178.410 176.300 0.037 0.000 0.962 72 D CA 0.724 54.753 54.000 0.050 0.000 0.860 72 D CB -0.101 40.721 40.800 0.037 0.000 0.955 72 D HN 0.412 nan 8.370 nan 0.000 0.505 73 R N 0.144 120.656 120.500 0.019 0.000 2.343 73 R HA 0.121 4.464 4.340 0.005 0.000 0.202 73 R C 0.198 176.491 176.300 -0.012 0.000 1.023 73 R CA 0.005 56.106 56.100 0.001 0.000 1.084 73 R CB -0.061 30.233 30.300 -0.011 0.000 0.956 73 R HN 0.122 nan 8.270 nan 0.000 0.478 74 L N 0.921 122.146 121.223 0.003 0.000 2.349 74 L HA 0.041 4.384 4.340 0.005 0.000 0.275 74 L C 1.609 178.466 176.870 -0.022 0.000 1.115 74 L CA -0.082 54.736 54.840 -0.037 0.000 0.820 74 L CB 1.010 43.052 42.059 -0.028 0.000 1.135 74 L HN 0.197 nan 8.230 nan 0.000 0.445 75 L N 2.132 123.309 121.223 -0.077 0.000 1.970 75 L HA -0.170 4.173 4.340 0.005 0.000 0.212 75 L C 0.773 177.645 176.870 0.003 0.000 1.071 75 L CA 1.119 55.930 54.840 -0.048 0.000 0.751 75 L CB 0.109 42.116 42.059 -0.087 0.000 0.889 75 L HN 0.928 nan 8.230 nan 0.000 0.432 76 S N -0.399 115.289 115.700 -0.021 0.000 3.956 76 S HA -0.083 4.390 4.470 0.005 0.000 0.543 76 S C -0.195 174.497 174.600 0.152 0.000 0.751 76 S CA 0.138 58.409 58.200 0.118 0.000 1.360 76 S CB -1.984 61.357 63.200 0.234 0.000 0.824 76 S HN 0.366 nan 8.310 nan 0.000 0.719 77 V N -0.116 119.866 119.914 0.114 0.000 3.185 77 V HA 0.365 4.487 4.120 0.005 0.000 0.305 77 V C -0.956 175.346 176.094 0.347 0.000 1.090 77 V CA -1.152 61.261 62.300 0.189 0.000 1.107 77 V CB 0.099 32.015 31.823 0.156 0.000 1.061 77 V HN 0.340 nan 8.190 nan 0.000 0.480 78 P HA 0.158 nan 4.420 nan 0.000 0.234 78 P C 0.096 177.500 177.300 0.174 0.000 1.175 78 P CA 0.619 63.859 63.100 0.233 0.000 0.801 78 P CB 0.388 32.202 31.700 0.190 0.000 0.891 79 E N -0.152 120.151 120.200 0.171 0.000 2.287 79 E HA 0.388 4.740 4.350 0.005 0.000 0.274 79 E C -1.763 174.899 176.600 0.104 0.000 0.896 79 E CA -0.970 55.434 56.400 0.006 0.000 0.788 79 E CB 1.209 30.922 29.700 0.022 0.000 1.244 79 E HN -0.027 nan 8.360 nan 0.000 0.408 80 W N 2.872 124.129 121.300 -0.072 0.000 2.992 80 W HA 0.594 5.256 4.660 0.004 0.000 0.342 80 W C 0.075 176.541 176.519 -0.089 0.000 1.176 80 W CA -0.319 56.953 57.345 -0.123 0.000 1.118 80 W CB 0.713 30.038 29.460 -0.224 0.000 1.457 80 W HN 0.301 nan 8.180 nan 0.000 0.573 81 S N -0.615 115.202 115.700 0.194 0.000 2.575 81 S HA 0.316 4.789 4.470 0.005 0.000 0.230 81 S C -0.070 174.745 174.600 0.359 0.000 1.062 81 S CA 0.488 58.801 58.200 0.187 0.000 0.913 81 S CB -0.477 62.853 63.200 0.216 0.000 0.837 81 S HN 0.830 nan 8.310 nan 0.000 0.487 82 Y N -0.625 119.776 120.300 0.169 0.000 2.889 82 Y HA 0.821 5.375 4.550 0.006 0.000 0.317 82 Y C -1.282 174.639 175.900 0.035 0.000 1.414 82 Y CA -1.896 56.266 58.100 0.102 0.000 1.091 82 Y CB 0.840 39.312 38.460 0.020 0.000 1.358 82 Y HN -0.039 nan 8.280 nan 0.000 0.487 83 I N 2.332 122.905 120.570 0.006 0.000 2.466 83 I HA 0.332 4.505 4.170 0.005 0.000 0.289 83 I C -0.965 175.025 176.117 -0.212 0.000 1.026 83 I CA -0.797 60.333 61.300 -0.283 0.000 1.078 83 I CB 2.013 39.841 38.000 -0.287 0.000 1.249 83 I HN 0.560 nan 8.210 nan 0.000 0.429 84 M N 6.055 125.452 119.600 -0.339 0.000 2.135 84 M HA 0.272 4.755 4.480 0.005 0.000 0.345 84 M C -0.152 176.008 176.300 -0.234 0.000 1.340 84 M CA 0.330 55.498 55.300 -0.220 0.000 1.162 84 M CB 0.524 32.983 32.600 -0.235 0.000 1.570 84 M HN 0.529 nan 8.290 nan 0.000 0.454 85 E N 2.774 122.876 120.200 -0.163 0.000 2.299 85 E HA 0.493 4.845 4.350 0.005 0.000 0.260 85 E C -0.990 175.551 176.600 -0.099 0.000 0.944 85 E CA -0.774 55.536 56.400 -0.150 0.000 0.815 85 E CB 2.118 31.738 29.700 -0.135 0.000 1.252 85 E HN 0.491 nan 8.360 nan 0.000 0.418 86 K N 0.934 121.285 120.400 -0.081 0.000 2.139 86 K HA 0.218 4.541 4.320 0.005 0.000 0.243 86 K C -0.764 175.816 176.600 -0.034 0.000 0.983 86 K CA -0.680 55.575 56.287 -0.053 0.000 0.890 86 K CB 1.169 33.640 32.500 -0.048 0.000 1.090 86 K HN 0.306 nan 8.250 nan 0.000 0.445 87 E N 2.413 122.600 120.200 -0.021 0.000 2.104 87 E HA 0.010 4.362 4.350 0.005 0.000 0.278 87 E C -1.150 175.448 176.600 -0.004 0.000 1.127 87 E CA 0.250 56.646 56.400 -0.006 0.000 0.897 87 E CB -0.240 29.461 29.700 0.001 0.000 1.043 87 E HN 0.443 nan 8.360 nan 0.000 0.410 88 N N 3.381 122.082 118.700 0.001 0.000 2.681 88 N HA -0.102 4.640 4.740 0.005 0.000 0.265 88 N C -2.574 172.934 175.510 -0.005 0.000 1.157 88 N CA 0.058 53.110 53.050 0.003 0.000 0.674 88 N CB -1.140 37.350 38.487 0.006 0.000 0.887 88 N HN 0.379 nan 8.380 nan 0.000 0.557 89 P HA 0.153 nan 4.420 nan 0.000 0.276 89 P C 1.063 178.359 177.300 -0.008 0.000 1.235 89 P CA -0.307 62.783 63.100 -0.016 0.000 0.772 89 P CB 0.921 32.609 31.700 -0.021 0.000 0.871 90 R N 2.596 123.090 120.500 -0.010 0.000 2.096 90 R HA -0.066 4.277 4.340 0.005 0.000 0.235 90 R C -0.276 176.026 176.300 0.003 0.000 1.127 90 R CA 1.350 57.448 56.100 -0.004 0.000 0.968 90 R CB 0.116 30.412 30.300 -0.007 0.000 0.861 90 R HN 0.478 nan 8.270 nan 0.000 0.440 91 D N -0.357 120.045 120.400 0.003 0.000 2.454 91 D HA 0.245 4.887 4.640 0.005 0.000 0.247 91 D C -0.400 175.916 176.300 0.027 0.000 1.129 91 D CA -0.124 53.887 54.000 0.017 0.000 0.877 91 D CB 1.765 42.575 40.800 0.017 0.000 1.082 91 D HN 0.397 nan 8.370 nan 0.000 0.537 92 G N 1.069 109.891 108.800 0.037 0.000 3.069 92 G HA2 0.255 4.218 3.960 0.005 0.000 0.205 92 G HA3 0.255 4.218 3.960 0.005 0.000 0.205 92 G C -0.053 174.904 174.900 0.096 0.000 1.771 92 G CA -0.496 44.624 45.100 0.033 0.000 0.739 92 G HN 0.378 nan 8.290 nan 0.000 0.784 93 L N 2.994 124.275 121.223 0.097 0.000 2.448 93 L HA 0.102 4.445 4.340 0.005 0.000 0.278 93 L C 2.173 179.198 176.870 0.258 0.000 1.201 93 L CA -0.672 54.311 54.840 0.239 0.000 1.036 93 L CB 0.054 42.233 42.059 0.200 0.000 1.325 93 L HN 0.694 nan 8.230 nan 0.000 0.441 94 c N 1.565 120.303 118.600 0.231 0.000 2.398 94 c HA -0.244 4.329 4.570 0.005 0.000 0.276 94 c C 1.319 175.468 174.090 0.098 0.000 1.222 94 c CA 0.111 56.478 56.329 0.063 0.000 1.746 94 c CB -0.998 41.453 42.510 -0.098 0.000 2.039 94 c HN 0.613 nan 8.230 nan 0.000 0.470 95 Y N 4.078 124.433 120.300 0.091 0.000 2.436 95 Y HA 0.444 4.997 4.550 0.004 0.000 0.343 95 Y C -2.106 173.946 175.900 0.254 0.000 1.008 95 Y CA -2.522 55.688 58.100 0.183 0.000 1.241 95 Y CB 0.416 39.025 38.460 0.248 0.000 1.153 95 Y HN 0.209 nan 8.280 nan 0.000 0.521 96 P HA 0.256 nan 4.420 nan 0.000 0.267 96 P C 0.080 177.551 177.300 0.284 0.000 1.200 96 P CA 0.619 63.805 63.100 0.143 0.000 0.772 96 P CB 0.978 32.688 31.700 0.018 0.000 0.855 97 G N 0.259 109.193 108.800 0.223 0.000 2.564 97 G HA2 0.453 4.416 3.960 0.005 0.000 0.139 97 G HA3 0.453 4.416 3.960 0.005 0.000 0.139 97 G C -1.258 173.744 174.900 0.169 0.000 1.147 97 G CA 0.175 45.405 45.100 0.217 0.000 1.031 97 G HN 0.795 nan 8.290 nan 0.000 0.482 98 S N -1.497 114.310 115.700 0.178 0.000 2.643 98 S HA 0.770 5.243 4.470 0.005 0.000 0.270 98 S C -1.826 172.887 174.600 0.188 0.000 1.166 98 S CA -0.695 57.593 58.200 0.148 0.000 0.815 98 S CB 2.251 65.518 63.200 0.112 0.000 1.139 98 S HN 1.464 nan 8.310 nan 0.000 0.472 99 F N 1.559 121.520 119.950 0.018 0.000 2.612 99 F HA 0.479 5.009 4.527 0.005 0.000 0.332 99 F C -0.559 175.318 175.800 0.128 0.000 1.167 99 F CA -0.605 57.421 58.000 0.044 0.000 0.970 99 F CB 1.478 40.376 39.000 -0.169 0.000 1.234 99 F HN 0.607 nan 8.300 nan 0.000 0.453 100 N N 4.351 123.231 118.700 0.300 0.000 2.518 100 N HA 0.064 4.807 4.740 0.005 0.000 0.266 100 N C -0.328 175.463 175.510 0.468 0.000 1.196 100 N CA 0.573 53.785 53.050 0.270 0.000 0.947 100 N CB 0.489 39.018 38.487 0.071 0.000 1.098 100 N HN 0.634 nan 8.380 nan 0.000 0.450 101 D N 0.664 121.279 120.400 0.359 0.000 2.701 101 D HA -0.260 4.383 4.640 0.005 0.000 0.235 101 D C 0.673 177.331 176.300 0.596 0.000 1.155 101 D CA 0.537 54.790 54.000 0.422 0.000 0.649 101 D CB -0.897 40.109 40.800 0.344 0.000 1.050 101 D HN 0.601 nan 8.370 nan 0.000 0.425 102 Y N 0.699 121.180 120.300 0.301 0.000 2.184 102 Y HA -0.141 4.412 4.550 0.005 0.000 0.290 102 Y C 2.041 177.934 175.900 -0.011 0.000 1.129 102 Y CA 2.130 60.282 58.100 0.087 0.000 1.144 102 Y CB 0.081 38.546 38.460 0.009 0.000 0.995 102 Y HN -0.020 nan 8.280 nan 0.000 0.513 103 E N 0.505 120.680 120.200 -0.041 0.000 2.033 103 E HA -0.220 4.133 4.350 0.005 0.000 0.199 103 E C 2.139 178.658 176.600 -0.134 0.000 1.011 103 E CA 1.829 58.126 56.400 -0.171 0.000 0.815 103 E CB -0.350 29.307 29.700 -0.071 0.000 0.755 103 E HN 0.442 nan 8.360 nan 0.000 0.451 104 E N 0.152 120.370 120.200 0.030 0.000 2.086 104 E HA -0.235 4.118 4.350 0.005 0.000 0.200 104 E C 2.150 178.790 176.600 0.066 0.000 1.012 104 E CA 0.935 57.410 56.400 0.124 0.000 0.812 104 E CB -0.416 29.462 29.700 0.297 0.000 0.743 104 E HN 0.149 nan 8.360 nan 0.000 0.453 105 L N 1.911 123.080 121.223 -0.091 0.000 1.990 105 L HA -0.227 4.115 4.340 0.005 0.000 0.213 105 L C 2.106 178.721 176.870 -0.426 0.000 1.072 105 L CA 1.979 56.463 54.840 -0.594 0.000 0.755 105 L CB -0.435 41.026 42.059 -0.996 0.000 0.889 105 L HN -0.013 nan 8.230 nan 0.000 0.432 106 K N -1.461 118.661 120.400 -0.464 0.000 2.063 106 K HA -0.261 4.062 4.320 0.005 0.000 0.208 106 K C 2.219 178.700 176.600 -0.198 0.000 1.048 106 K CA 1.621 57.673 56.287 -0.392 0.000 0.928 106 K CB -0.719 31.484 32.500 -0.494 0.000 0.713 106 K HN 0.578 nan 8.250 nan 0.000 0.442 107 H N 1.228 120.170 119.070 -0.212 0.000 2.352 107 H HA -0.132 4.427 4.556 0.004 0.000 0.299 107 H C 2.209 177.487 175.328 -0.083 0.000 1.097 107 H CA 1.505 57.479 56.048 -0.124 0.000 1.311 107 H CB 0.007 29.709 29.762 -0.098 0.000 1.377 107 H HN 0.080 nan 8.280 nan 0.000 0.504 108 L N 0.620 121.831 121.223 -0.020 0.000 2.017 108 L HA -0.167 4.176 4.340 0.005 0.000 0.208 108 L C 2.072 178.880 176.870 -0.103 0.000 1.073 108 L CA 1.230 56.044 54.840 -0.044 0.000 0.745 108 L CB -0.587 41.448 42.059 -0.040 0.000 0.894 108 L HN 0.179 nan 8.230 nan 0.000 0.432 109 L N -0.191 120.966 121.223 -0.109 0.000 2.610 109 L HA 0.005 4.348 4.340 0.005 0.000 0.232 109 L C 2.638 179.564 176.870 0.094 0.000 1.149 109 L CA 1.476 56.308 54.840 -0.013 0.000 0.872 109 L CB -1.495 40.559 42.059 -0.007 0.000 0.992 109 L HN 0.557 nan 8.230 nan 0.000 0.447 110 S N -2.161 113.518 115.700 -0.035 0.000 2.465 110 S HA -0.060 4.413 4.470 0.005 0.000 0.241 110 S C 0.966 175.634 174.600 0.113 0.000 1.000 110 S CA 0.686 58.893 58.200 0.012 0.000 0.964 110 S CB -0.222 62.904 63.200 -0.123 0.000 0.763 110 S HN 0.417 nan 8.310 nan 0.000 0.512 111 S N -0.336 115.328 115.700 -0.059 0.000 2.616 111 S HA 0.550 5.022 4.470 0.005 0.000 0.276 111 S C -1.305 173.021 174.600 -0.457 0.000 1.159 111 S CA -0.715 57.347 58.200 -0.229 0.000 1.000 111 S CB 1.179 64.314 63.200 -0.109 0.000 1.117 111 S HN 0.222 nan 8.310 nan 0.000 0.464 112 V N 5.934 125.322 119.914 -0.877 0.000 2.680 112 V HA 0.546 4.669 4.120 0.005 0.000 0.309 112 V C 1.133 176.934 176.094 -0.488 0.000 1.052 112 V CA -0.771 61.088 62.300 -0.735 0.000 0.908 112 V CB 1.976 33.110 31.823 -1.148 0.000 1.001 112 V HN 0.994 nan 8.190 nan 0.000 0.431 113 K N 2.360 122.614 120.400 -0.244 0.000 2.137 113 K HA 0.092 4.415 4.320 0.005 0.000 0.202 113 K C 0.594 177.194 176.600 -0.001 0.000 1.052 113 K CA 0.773 56.992 56.287 -0.113 0.000 0.961 113 K CB 0.214 32.679 32.500 -0.059 0.000 0.741 113 K HN 0.805 nan 8.250 nan 0.000 0.452 114 H N -1.313 117.701 119.070 -0.093 0.000 2.954 114 H HA 0.252 4.811 4.556 0.004 0.000 0.361 114 H C -2.213 173.157 175.328 0.069 0.000 1.122 114 H CA -0.791 55.250 56.048 -0.012 0.000 1.217 114 H CB 1.387 31.148 29.762 -0.002 0.000 1.776 114 H HN 0.062 nan 8.280 nan 0.000 0.533 115 F N 4.703 124.265 119.950 -0.647 0.000 2.653 115 F HA 0.298 4.828 4.527 0.005 0.000 0.327 115 F C -1.702 173.928 175.800 -0.282 0.000 1.195 115 F CA -0.347 57.457 58.000 -0.326 0.000 0.993 115 F CB 1.391 40.305 39.000 -0.143 0.000 1.259 115 F HN 0.633 nan 8.300 nan 0.000 0.478 116 E N 6.613 126.453 120.200 -0.599 0.000 2.291 116 E HA 0.221 4.574 4.350 0.005 0.000 0.276 116 E C -1.780 174.613 176.600 -0.345 0.000 0.896 116 E CA -0.873 55.321 56.400 -0.342 0.000 0.774 116 E CB 1.869 31.448 29.700 -0.202 0.000 1.227 116 E HN 0.699 nan 8.360 nan 0.000 0.413 117 K N 3.276 123.507 120.400 -0.282 0.000 2.298 117 K HA 0.320 4.643 4.320 0.005 0.000 0.280 117 K C -0.584 175.864 176.600 -0.252 0.000 1.032 117 K CA -0.356 55.679 56.287 -0.420 0.000 0.958 117 K CB 0.882 33.116 32.500 -0.444 0.000 0.978 117 K HN 0.376 nan 8.250 nan 0.000 0.472 118 V N 0.776 120.550 119.914 -0.234 0.000 2.808 118 V HA 0.389 4.512 4.120 0.005 0.000 0.308 118 V C -0.785 175.306 176.094 -0.005 0.000 1.099 118 V CA -1.229 61.032 62.300 -0.064 0.000 0.920 118 V CB 1.513 33.297 31.823 -0.065 0.000 1.014 118 V HN 0.790 nan 8.190 nan 0.000 0.425 119 K N 3.417 123.849 120.400 0.054 0.000 2.379 119 K HA 0.452 4.775 4.320 0.005 0.000 0.284 119 K C 0.604 177.068 176.600 -0.227 0.000 1.044 119 K CA 0.270 56.436 56.287 -0.201 0.000 0.974 119 K CB 0.738 33.114 32.500 -0.206 0.000 0.962 119 K HN 0.923 nan 8.250 nan 0.000 0.474 120 I N 1.501 121.870 120.570 -0.333 0.000 4.624 120 I HA 0.166 4.339 4.170 0.005 0.000 0.327 120 I C -0.281 175.725 176.117 -0.184 0.000 1.295 120 I CA -0.328 60.740 61.300 -0.387 0.000 1.267 120 I CB 0.520 37.924 38.000 -0.992 0.000 1.249 120 I HN 0.339 nan 8.210 nan 0.000 0.440 121 L N 3.655 124.767 121.223 -0.184 0.000 2.475 121 L HA 0.540 4.882 4.340 0.005 0.000 0.253 121 L C -2.627 174.150 176.870 -0.155 0.000 1.483 121 L CA -1.469 53.292 54.840 -0.132 0.000 0.869 121 L CB 1.064 43.114 42.059 -0.016 0.000 1.086 121 L HN -0.126 nan 8.230 nan 0.000 0.514 122 P HA -0.050 nan 4.420 nan 0.000 0.263 122 P C 0.674 177.934 177.300 -0.067 0.000 1.175 122 P CA 0.226 63.236 63.100 -0.150 0.000 0.761 122 P CB 0.892 32.520 31.700 -0.119 0.000 0.794 123 K N 2.538 122.943 120.400 0.008 0.000 2.074 123 K HA -0.240 4.083 4.320 0.005 0.000 0.209 123 K C 0.811 177.500 176.600 0.148 0.000 1.048 123 K CA 2.131 58.507 56.287 0.149 0.000 0.926 123 K CB -0.242 32.319 32.500 0.102 0.000 0.713 123 K HN 0.433 nan 8.250 nan 0.000 0.444 124 D N -0.069 120.362 120.400 0.051 0.000 2.123 124 D HA -0.159 4.484 4.640 0.005 0.000 0.196 124 D C 1.713 178.026 176.300 0.022 0.000 0.992 124 D CA 1.244 55.266 54.000 0.037 0.000 0.833 124 D CB -0.141 40.663 40.800 0.006 0.000 0.954 124 D HN 0.198 nan 8.370 nan 0.000 0.455 125 R N -0.473 119.989 120.500 -0.063 0.000 2.293 125 R HA -0.040 4.303 4.340 0.005 0.000 0.219 125 R C 0.363 176.578 176.300 -0.141 0.000 1.091 125 R CA 0.361 56.377 56.100 -0.140 0.000 1.004 125 R CB -0.243 29.913 30.300 -0.240 0.000 0.865 125 R HN 0.313 nan 8.270 nan 0.000 0.469 126 W N 2.587 123.881 121.300 -0.010 0.000 1.435 126 W HA 0.009 4.672 4.660 0.004 0.000 0.471 126 W C 0.903 177.436 176.519 0.023 0.000 0.590 126 W CA -0.339 57.010 57.345 0.007 0.000 2.419 126 W CB -0.451 28.998 29.460 -0.019 0.000 1.251 126 W HN 0.020 nan 8.180 nan 0.000 0.338 127 T N -2.334 112.319 114.554 0.165 0.000 2.667 127 T HA -0.013 4.340 4.350 0.005 0.000 0.305 127 T C 0.983 175.742 174.700 0.099 0.000 1.022 127 T CA 0.195 62.353 62.100 0.097 0.000 0.995 127 T CB 0.771 69.659 68.868 0.034 0.000 1.026 127 T HN 0.476 nan 8.240 nan 0.000 0.527 128 Q N -0.278 119.514 119.800 -0.012 0.000 2.439 128 Q HA -0.195 4.148 4.340 0.005 0.000 0.247 128 Q C -0.564 175.193 176.000 -0.405 0.000 0.899 128 Q CA 1.328 57.035 55.803 -0.160 0.000 1.201 128 Q CB -1.361 27.286 28.738 -0.152 0.000 1.608 128 Q HN 0.797 nan 8.270 nan 0.000 0.563 129 H N -1.319 117.716 119.070 -0.058 0.000 3.029 129 H HA 0.201 4.760 4.556 0.005 0.000 0.358 129 H C -0.577 174.686 175.328 -0.108 0.000 1.129 129 H CA -0.417 55.538 56.048 -0.156 0.000 1.230 129 H CB 1.683 31.315 29.762 -0.216 0.000 1.827 129 H HN -0.106 nan 8.280 nan 0.000 0.530 130 T N 1.832 116.378 114.554 -0.013 0.000 2.851 130 T HA 0.080 4.433 4.350 0.005 0.000 0.298 130 T C 1.140 175.790 174.700 -0.084 0.000 0.977 130 T CA 0.336 62.400 62.100 -0.059 0.000 1.126 130 T CB 0.744 69.545 68.868 -0.111 0.000 0.916 130 T HN 0.561 nan 8.240 nan 0.000 0.529 131 T N 1.217 115.733 114.554 -0.063 0.000 3.040 131 T HA 0.091 4.443 4.350 0.005 0.000 0.266 131 T C 1.846 176.507 174.700 -0.064 0.000 1.005 131 T CA 0.219 62.286 62.100 -0.054 0.000 0.906 131 T CB 0.097 68.986 68.868 0.035 0.000 1.082 131 T HN 0.770 nan 8.240 nan 0.000 0.531 132 T N -1.409 113.084 114.554 -0.102 0.000 3.054 132 T HA 0.351 4.703 4.350 0.005 0.000 0.255 132 T C 1.178 175.787 174.700 -0.152 0.000 1.035 132 T CA -0.124 61.925 62.100 -0.086 0.000 0.941 132 T CB 0.132 68.960 68.868 -0.068 0.000 1.026 132 T HN 0.242 nan 8.240 nan 0.000 0.533 133 G N 0.297 108.920 108.800 -0.295 0.000 2.305 133 G HA2 0.477 4.440 3.960 0.005 0.000 0.243 133 G HA3 0.477 4.440 3.960 0.005 0.000 0.243 133 G C 0.291 175.002 174.900 -0.315 0.000 1.288 133 G CA -0.040 44.766 45.100 -0.491 0.000 0.901 133 G HN 0.622 nan 8.290 nan 0.000 0.516 134 G N -0.434 108.257 108.800 -0.181 0.000 3.251 134 G HA2 0.722 4.685 3.960 0.005 0.000 0.248 134 G HA3 0.722 4.685 3.960 0.005 0.000 0.248 134 G C -0.813 174.205 174.900 0.197 0.000 1.320 134 G CA 0.085 45.242 45.100 0.096 0.000 0.982 134 G HN 1.322 nan 8.290 nan 0.000 0.575 135 S N -1.870 114.009 115.700 0.298 0.000 2.543 135 S HA 0.332 4.805 4.470 0.005 0.000 0.273 135 S C 0.526 175.238 174.600 0.187 0.000 1.152 135 S CA -0.528 57.855 58.200 0.305 0.000 0.910 135 S CB 1.733 65.289 63.200 0.594 0.000 1.105 135 S HN 0.551 nan 8.310 nan 0.000 0.465 136 R N 1.973 122.544 120.500 0.119 0.000 2.341 136 R HA -0.003 4.340 4.340 0.005 0.000 0.213 136 R C 1.863 178.195 176.300 0.052 0.000 1.082 136 R CA 1.102 57.242 56.100 0.068 0.000 1.017 136 R CB -0.343 29.983 30.300 0.043 0.000 0.860 136 R HN 0.657 nan 8.270 nan 0.000 0.473 137 A N -0.485 122.377 122.820 0.069 0.000 2.167 137 A HA -0.043 4.280 4.320 0.005 0.000 0.214 137 A C 1.182 178.774 177.584 0.013 0.000 1.151 137 A CA 0.478 52.524 52.037 0.015 0.000 0.735 137 A CB 0.221 19.181 19.000 -0.068 0.000 0.802 137 A HN 0.346 nan 8.150 nan 0.000 0.467 138 c N 0.630 119.253 118.600 0.039 0.000 2.660 138 c HA 0.632 5.205 4.570 0.005 0.000 0.265 138 c C 1.063 175.154 174.090 0.002 0.000 1.573 138 c CA -0.879 55.425 56.329 -0.041 0.000 1.751 138 c CB -1.447 40.982 42.510 -0.134 0.000 3.033 138 c HN 0.622 nan 8.230 nan 0.000 0.511 139 A N 0.750 123.581 122.820 0.017 0.000 2.454 139 A HA 0.453 4.776 4.320 0.005 0.000 0.260 139 A C -0.058 177.535 177.584 0.016 0.000 1.106 139 A CA 0.258 52.309 52.037 0.025 0.000 0.780 139 A CB 0.319 19.333 19.000 0.023 0.000 1.044 139 A HN 0.611 nan 8.150 nan 0.000 0.498 140 V N 3.614 123.541 119.914 0.022 0.000 2.293 140 V HA 0.504 4.627 4.120 0.005 0.000 0.275 140 V C 0.105 176.211 176.094 0.019 0.000 1.021 140 V CA 0.620 62.931 62.300 0.020 0.000 0.815 140 V CB -0.026 31.812 31.823 0.025 0.000 1.025 140 V HN 1.488 nan 8.190 nan 0.000 0.448 141 S N 4.456 120.165 115.700 0.015 0.000 4.044 141 S HA -0.125 4.348 4.470 0.005 0.000 0.371 141 S C 1.367 175.974 174.600 0.013 0.000 0.977 141 S CA 1.052 59.260 58.200 0.013 0.000 1.092 141 S CB -1.695 61.513 63.200 0.014 0.000 0.845 141 S HN 2.581 nan 8.310 nan 0.000 0.496 142 G N 0.339 109.146 108.800 0.012 0.000 2.322 142 G HA2 -0.399 3.564 3.960 0.005 0.000 0.264 142 G HA3 -0.399 3.564 3.960 0.005 0.000 0.264 142 G C -0.041 174.868 174.900 0.015 0.000 0.992 142 G CA 0.687 45.794 45.100 0.012 0.000 0.624 142 G HN 0.699 nan 8.290 nan 0.000 0.543 143 N N 1.763 120.473 118.700 0.017 0.000 2.498 143 N HA 0.505 5.248 4.740 0.005 0.000 0.287 143 N C -2.698 172.831 175.510 0.030 0.000 1.097 143 N CA -1.662 51.400 53.050 0.019 0.000 0.973 143 N CB 1.117 39.614 38.487 0.017 0.000 1.153 143 N HN 0.050 nan 8.380 nan 0.000 0.472 144 P HA 0.074 nan 4.420 nan 0.000 0.264 144 P C -0.264 177.080 177.300 0.074 0.000 1.193 144 P CA 0.379 63.513 63.100 0.057 0.000 0.763 144 P CB 0.733 32.457 31.700 0.039 0.000 0.810 145 S N 2.485 118.251 115.700 0.109 0.000 2.911 145 S HA 0.839 5.311 4.470 0.005 0.000 0.319 145 S C -1.775 172.978 174.600 0.256 0.000 1.154 145 S CA -0.420 57.864 58.200 0.140 0.000 0.857 145 S CB 0.558 63.810 63.200 0.087 0.000 1.279 145 S HN 0.256 nan 8.310 nan 0.000 0.593 146 F N 0.392 120.340 119.950 -0.002 0.000 2.719 146 F HA 0.519 5.048 4.527 0.005 0.000 0.309 146 F C -1.625 174.152 175.800 -0.038 0.000 1.138 146 F CA -1.342 56.631 58.000 -0.045 0.000 0.943 146 F CB 0.647 39.720 39.000 0.121 0.000 1.304 146 F HN 0.615 nan 8.300 nan 0.000 0.445 147 F N 5.367 124.948 119.950 -0.615 0.000 2.512 147 F HA 0.003 4.533 4.527 0.005 0.000 0.406 147 F C 1.658 177.416 175.800 -0.071 0.000 0.990 147 F CA 0.143 57.907 58.000 -0.393 0.000 1.137 147 F CB 0.239 38.873 39.000 -0.611 0.000 0.960 147 F HN 0.359 nan 8.300 nan 0.000 0.533 148 R N 2.272 122.874 120.500 0.169 0.000 2.091 148 R HA -0.169 4.174 4.340 0.005 0.000 0.238 148 R C 1.305 177.759 176.300 0.257 0.000 1.136 148 R CA 1.221 57.435 56.100 0.191 0.000 0.959 148 R CB -0.463 29.909 30.300 0.120 0.000 0.856 148 R HN 0.574 nan 8.270 nan 0.000 0.437 149 N N -0.146 118.687 118.700 0.221 0.000 2.515 149 N HA 0.010 4.753 4.740 0.005 0.000 0.185 149 N C 0.382 176.073 175.510 0.302 0.000 1.109 149 N CA 0.708 53.938 53.050 0.301 0.000 0.903 149 N CB 0.187 38.786 38.487 0.187 0.000 0.969 149 N HN 0.108 nan 8.380 nan 0.000 0.450 150 M N -0.247 119.526 119.600 0.289 0.000 2.811 150 M HA 0.440 4.923 4.480 0.005 0.000 0.303 150 M C -0.349 176.200 176.300 0.415 0.000 1.227 150 M CA -1.023 54.470 55.300 0.321 0.000 0.874 150 M CB 1.736 34.539 32.600 0.340 0.000 1.681 150 M HN -0.441 nan 8.290 nan 0.000 0.500 151 V N 0.649 120.761 119.914 0.330 0.000 2.623 151 V HA 0.288 4.411 4.120 0.005 0.000 0.304 151 V C -1.515 174.616 176.094 0.061 0.000 1.054 151 V CA -0.733 61.681 62.300 0.189 0.000 0.882 151 V CB 2.565 34.420 31.823 0.053 0.000 1.002 151 V HN 0.866 nan 8.190 nan 0.000 0.424 152 W N 6.725 127.830 121.300 -0.324 0.000 2.085 152 W HA 0.469 5.132 4.660 0.005 0.000 0.392 152 W C -0.811 175.505 176.519 -0.339 0.000 0.862 152 W CA -1.613 55.454 57.345 -0.463 0.000 1.542 152 W CB 0.481 29.422 29.460 -0.865 0.000 1.672 152 W HN 0.355 nan 8.180 nan 0.000 0.309 153 L N 4.870 126.090 121.223 -0.004 0.000 2.534 153 L HA 0.072 4.415 4.340 0.005 0.000 0.271 153 L C 1.176 178.186 176.870 0.233 0.000 1.178 153 L CA 0.794 55.548 54.840 -0.143 0.000 0.907 153 L CB -0.219 41.525 42.059 -0.526 0.000 1.164 153 L HN 0.380 nan 8.230 nan 0.000 0.482 154 T N -0.350 114.262 114.554 0.096 0.000 2.887 154 T HA 0.558 4.910 4.350 0.005 0.000 0.292 154 T C -0.377 174.439 174.700 0.193 0.000 1.087 154 T CA -1.147 61.056 62.100 0.171 0.000 1.009 154 T CB 1.307 69.993 68.868 -0.304 0.000 1.203 154 T HN 0.580 nan 8.240 nan 0.000 0.518 155 E N 0.960 121.316 120.200 0.260 0.000 2.502 155 E HA 0.090 4.443 4.350 0.005 0.000 0.261 155 E C -0.368 176.230 176.600 -0.003 0.000 0.974 155 E CA -0.362 56.153 56.400 0.192 0.000 0.936 155 E CB 0.441 30.223 29.700 0.138 0.000 0.926 155 E HN 0.686 nan 8.360 nan 0.000 0.459 156 K N 2.793 123.156 120.400 -0.062 0.000 2.324 156 K HA 0.425 4.748 4.320 0.005 0.000 0.253 156 K C 0.514 177.068 176.600 -0.076 0.000 0.932 156 K CA 0.090 56.325 56.287 -0.087 0.000 0.799 156 K CB 1.393 33.823 32.500 -0.117 0.000 1.154 156 K HN 0.796 nan 8.250 nan 0.000 0.425 157 G N 1.977 110.742 108.800 -0.058 0.000 2.557 157 G HA2 -0.280 3.683 3.960 0.005 0.000 0.292 157 G HA3 -0.280 3.683 3.960 0.005 0.000 0.292 157 G C -0.046 174.834 174.900 -0.033 0.000 1.162 157 G CA 0.308 45.382 45.100 -0.044 0.000 0.964 157 G HN 0.579 nan 8.290 nan 0.000 0.541 158 S N 1.361 117.048 115.700 -0.021 0.000 2.694 158 S HA 0.464 4.936 4.470 0.005 0.000 0.232 158 S C -0.540 174.070 174.600 0.017 0.000 1.017 158 S CA 0.123 58.321 58.200 -0.003 0.000 1.139 158 S CB 0.137 63.334 63.200 -0.004 0.000 1.247 158 S HN 0.869 nan 8.310 nan 0.000 0.452 159 N N 0.899 119.609 118.700 0.016 0.000 2.425 159 N HA 0.230 4.972 4.740 0.005 0.000 0.289 159 N C -1.974 173.559 175.510 0.039 0.000 1.074 159 N CA -0.289 52.777 53.050 0.026 0.000 0.905 159 N CB 1.278 39.753 38.487 -0.020 0.000 1.586 159 N HN 0.292 nan 8.380 nan 0.000 0.490 160 Y N 4.532 124.826 120.300 -0.010 0.000 2.842 160 Y HA 0.482 5.035 4.550 0.005 0.000 0.334 160 Y C -2.202 173.729 175.900 0.052 0.000 1.019 160 Y CA -1.785 56.336 58.100 0.035 0.000 1.258 160 Y CB 1.049 39.600 38.460 0.151 0.000 1.106 160 Y HN 0.409 nan 8.280 nan 0.000 0.545 161 P HA -0.004 nan 4.420 nan 0.000 0.272 161 P C -0.572 176.883 177.300 0.258 0.000 1.223 161 P CA -0.155 62.979 63.100 0.058 0.000 0.784 161 P CB 0.857 32.508 31.700 -0.081 0.000 0.923 162 V N 1.519 121.571 119.914 0.230 0.000 2.539 162 V HA 0.005 4.128 4.120 0.005 0.000 0.294 162 V C 1.015 177.275 176.094 0.276 0.000 0.994 162 V CA 0.408 62.850 62.300 0.236 0.000 1.169 162 V CB -1.289 30.641 31.823 0.178 0.000 0.898 162 V HN 0.663 nan 8.190 nan 0.000 0.471 163 A N 6.872 129.851 122.820 0.264 0.000 2.396 163 A HA 0.477 4.800 4.320 0.005 0.000 0.279 163 A C 0.280 178.029 177.584 0.274 0.000 1.165 163 A CA -0.283 51.876 52.037 0.203 0.000 0.824 163 A CB 0.057 18.910 19.000 -0.244 0.000 1.100 163 A HN 0.847 nan 8.150 nan 0.000 0.516 164 K N 1.330 121.930 120.400 0.335 0.000 2.316 164 K HA 0.692 5.014 4.320 0.005 0.000 0.251 164 K C -0.257 176.459 176.600 0.193 0.000 0.934 164 K CA -0.420 56.016 56.287 0.249 0.000 0.802 164 K CB 2.577 35.166 32.500 0.149 0.000 1.171 164 K HN 0.872 nan 8.250 nan 0.000 0.426 165 G N 0.628 109.556 108.800 0.214 0.000 2.715 165 G HA2 0.379 4.342 3.960 0.005 0.000 0.297 165 G HA3 0.379 4.342 3.960 0.005 0.000 0.297 165 G C -1.235 173.797 174.900 0.221 0.000 1.386 165 G CA -0.492 44.660 45.100 0.086 0.000 1.157 165 G HN 0.506 nan 8.290 nan 0.000 0.585 166 S N 0.687 116.453 115.700 0.109 0.000 2.709 166 S HA 0.890 5.363 4.470 0.005 0.000 0.302 166 S C -1.336 173.370 174.600 0.176 0.000 1.127 166 S CA -0.994 57.271 58.200 0.107 0.000 0.905 166 S CB 2.363 65.576 63.200 0.021 0.000 1.151 166 S HN 1.734 nan 8.310 nan 0.000 0.510 167 Y N 1.505 121.811 120.300 0.009 0.000 2.323 167 Y HA 0.467 5.019 4.550 0.004 0.000 0.322 167 Y C -1.260 174.644 175.900 0.007 0.000 1.133 167 Y CA -0.671 57.439 58.100 0.016 0.000 1.093 167 Y CB 1.179 39.672 38.460 0.055 0.000 1.203 167 Y HN 0.860 nan 8.280 nan 0.000 0.427 168 N N 4.590 122.894 118.700 -0.660 0.000 2.411 168 N HA 0.081 4.823 4.740 0.005 0.000 0.259 168 N C -0.884 174.044 175.510 -0.971 0.000 1.103 168 N CA 0.005 52.719 53.050 -0.559 0.000 0.954 168 N CB 0.538 38.874 38.487 -0.251 0.000 1.085 168 N HN 0.773 nan 8.380 nan 0.000 0.485 169 N N 2.264 120.625 118.700 -0.564 0.000 2.399 169 N HA 0.039 4.782 4.740 0.005 0.000 0.259 169 N C 0.351 175.705 175.510 -0.259 0.000 1.160 169 N CA 0.056 52.924 53.050 -0.304 0.000 0.946 169 N CB 0.259 38.744 38.487 -0.003 0.000 1.156 169 N HN 0.555 nan 8.380 nan 0.000 0.489 170 T N -1.417 113.026 114.554 -0.184 0.000 3.010 170 T HA 0.003 4.356 4.350 0.005 0.000 0.257 170 T C 1.374 175.967 174.700 -0.177 0.000 1.020 170 T CA 0.195 62.221 62.100 -0.123 0.000 0.938 170 T CB -0.417 68.516 68.868 0.109 0.000 1.049 170 T HN 0.386 nan 8.240 nan 0.000 0.522 171 S N 1.525 117.163 115.700 -0.104 0.000 2.641 171 S HA 0.266 4.739 4.470 0.005 0.000 0.239 171 S C 2.044 176.567 174.600 -0.128 0.000 0.972 171 S CA 0.339 58.508 58.200 -0.051 0.000 0.954 171 S CB -1.382 61.828 63.200 0.016 0.000 0.767 171 S HN 1.189 nan 8.310 nan 0.000 0.539 172 G N 0.081 108.676 108.800 -0.341 0.000 2.187 172 G HA2 -0.264 3.699 3.960 0.005 0.000 0.261 172 G HA3 -0.264 3.699 3.960 0.005 0.000 0.261 172 G C -0.216 174.558 174.900 -0.210 0.000 1.000 172 G CA 0.621 45.517 45.100 -0.339 0.000 0.718 172 G HN 0.662 nan 8.290 nan 0.000 0.519 173 E N -0.796 119.297 120.200 -0.178 0.000 2.383 173 E HA 0.344 4.697 4.350 0.005 0.000 0.275 173 E C -0.084 176.471 176.600 -0.075 0.000 0.918 173 E CA -0.940 55.409 56.400 -0.085 0.000 0.764 173 E CB 1.190 30.893 29.700 0.005 0.000 1.252 173 E HN 0.304 nan 8.360 nan 0.000 0.449 174 Q N 1.391 121.173 119.800 -0.029 0.000 2.310 174 Q HA -0.022 4.321 4.340 0.005 0.000 0.315 174 Q C -0.541 175.493 176.000 0.057 0.000 1.081 174 Q CA 1.013 56.828 55.803 0.019 0.000 0.981 174 Q CB 0.515 29.288 28.738 0.058 0.000 1.184 174 Q HN 0.346 nan 8.270 nan 0.000 0.389 175 M N 4.018 123.674 119.600 0.093 0.000 2.190 175 M HA 0.276 4.758 4.480 0.005 0.000 0.312 175 M C -1.406 175.020 176.300 0.210 0.000 0.990 175 M CA -1.040 54.338 55.300 0.129 0.000 0.927 175 M CB 0.967 33.642 32.600 0.125 0.000 1.571 175 M HN 0.556 nan 8.290 nan 0.000 0.427 176 L N 6.961 128.333 121.223 0.248 0.000 2.410 176 L HA 0.510 4.853 4.340 0.005 0.000 0.273 176 L C -1.437 175.670 176.870 0.395 0.000 1.152 176 L CA 0.574 55.617 54.840 0.340 0.000 0.855 176 L CB 0.360 42.592 42.059 0.288 0.000 1.129 176 L HN 0.652 nan 8.230 nan 0.000 0.463 177 I N 6.458 127.302 120.570 0.457 0.000 2.534 177 I HA 0.386 4.559 4.170 0.005 0.000 0.288 177 I C -0.715 175.757 176.117 0.591 0.000 1.077 177 I CA -0.478 61.111 61.300 0.482 0.000 1.051 177 I CB 1.882 40.154 38.000 0.452 0.000 1.234 177 I HN 0.522 nan 8.210 nan 0.000 0.425 178 I N 5.136 126.011 120.570 0.509 0.000 2.441 178 I HA 0.461 4.634 4.170 0.005 0.000 0.295 178 I C -0.889 175.498 176.117 0.449 0.000 0.994 178 I CA -0.493 61.039 61.300 0.387 0.000 1.144 178 I CB 1.737 39.890 38.000 0.256 0.000 1.314 178 I HN 0.668 nan 8.210 nan 0.000 0.445 179 W N 4.496 125.926 121.300 0.218 0.000 3.060 179 W HA 0.906 5.569 4.660 0.005 0.000 0.346 179 W C -0.901 175.627 176.519 0.014 0.000 1.194 179 W CA -1.009 56.412 57.345 0.126 0.000 1.105 179 W CB 0.910 30.480 29.460 0.184 0.000 1.487 179 W HN 0.564 nan 8.180 nan 0.000 0.592 180 G N 0.033 108.851 108.800 0.029 0.000 2.690 180 G HA2 0.627 4.590 3.960 0.005 0.000 0.293 180 G HA3 0.627 4.590 3.960 0.005 0.000 0.293 180 G C -2.492 172.217 174.900 -0.318 0.000 1.399 180 G CA -1.030 43.778 45.100 -0.487 0.000 0.890 180 G HN 0.707 nan 8.290 nan 0.000 0.485 181 V N 1.582 121.212 119.914 -0.473 0.000 2.531 181 V HA 0.370 4.492 4.120 0.005 0.000 0.301 181 V C -0.452 175.264 176.094 -0.631 0.000 1.034 181 V CA -0.873 61.176 62.300 -0.419 0.000 0.865 181 V CB 1.526 33.171 31.823 -0.296 0.000 0.995 181 V HN 0.881 nan 8.190 nan 0.000 0.424 182 H N 5.289 124.004 119.070 -0.592 0.000 2.620 182 H HA 0.365 4.924 4.556 0.005 0.000 0.313 182 H C -1.034 174.062 175.328 -0.387 0.000 1.075 182 H CA -0.598 55.161 56.048 -0.481 0.000 1.397 182 H CB 0.824 30.406 29.762 -0.300 0.000 1.446 182 H HN 0.661 nan 8.280 nan 0.000 0.493 183 H N 6.658 125.465 119.070 -0.438 0.000 2.691 183 H HA 0.227 4.786 4.556 0.005 0.000 0.281 183 H C -2.319 172.749 175.328 -0.434 0.000 1.121 183 H CA -2.282 53.560 56.048 -0.343 0.000 1.254 183 H CB 0.914 30.588 29.762 -0.146 0.000 1.390 183 H HN 0.559 nan 8.280 nan 0.000 0.491 184 P HA -0.041 nan 4.420 nan 0.000 0.270 184 P C 1.119 178.436 177.300 0.029 0.000 1.223 184 P CA -0.078 62.964 63.100 -0.097 0.000 0.785 184 P CB 1.170 32.917 31.700 0.078 0.000 0.923 185 N N 0.619 119.371 118.700 0.085 0.000 2.409 185 N HA -0.080 4.663 4.740 0.005 0.000 0.179 185 N C -0.562 174.981 175.510 0.055 0.000 1.032 185 N CA 0.729 53.820 53.050 0.069 0.000 0.898 185 N CB -0.115 38.421 38.487 0.082 0.000 0.971 185 N HN 0.556 nan 8.380 nan 0.000 0.441 186 D N -3.195 117.243 120.400 0.064 0.000 2.648 186 D HA 0.069 4.711 4.640 0.005 0.000 0.244 186 D C 0.009 176.345 176.300 0.059 0.000 1.244 186 D CA -0.714 53.317 54.000 0.052 0.000 0.772 186 D CB 0.499 41.326 40.800 0.045 0.000 1.379 186 D HN -0.076 nan 8.370 nan 0.000 0.428 187 E N -0.011 120.218 120.200 0.048 0.000 2.267 187 E HA -0.200 4.153 4.350 0.005 0.000 0.197 187 E C 0.907 177.539 176.600 0.054 0.000 0.998 187 E CA 1.523 57.953 56.400 0.051 0.000 0.830 187 E CB 0.092 29.814 29.700 0.038 0.000 0.751 187 E HN 0.533 nan 8.360 nan 0.000 0.491 188 T N 0.534 115.116 114.554 0.046 0.000 2.668 188 T HA -0.196 4.157 4.350 0.005 0.000 0.262 188 T C 1.631 176.356 174.700 0.042 0.000 1.045 188 T CA 1.399 63.521 62.100 0.037 0.000 1.152 188 T CB -0.290 68.594 68.868 0.027 0.000 0.864 188 T HN 0.342 nan 8.240 nan 0.000 0.419 189 E N 0.592 120.826 120.200 0.058 0.000 2.108 189 E HA -0.352 4.001 4.350 0.005 0.000 0.203 189 E C 2.258 178.913 176.600 0.093 0.000 1.022 189 E CA 1.877 58.322 56.400 0.076 0.000 0.823 189 E CB -0.148 29.628 29.700 0.128 0.000 0.744 189 E HN 0.396 nan 8.360 nan 0.000 0.456 190 Q N 0.723 120.611 119.800 0.146 0.000 2.077 190 Q HA -0.193 4.150 4.340 0.005 0.000 0.206 190 Q C 2.121 178.226 176.000 0.174 0.000 0.989 190 Q CA 2.083 58.029 55.803 0.238 0.000 0.853 190 Q CB -0.122 28.724 28.738 0.180 0.000 0.907 190 Q HN 0.224 nan 8.270 nan 0.000 0.418 191 R N -0.713 119.837 120.500 0.083 0.000 2.062 191 R HA -0.047 4.296 4.340 0.005 0.000 0.229 191 R C 2.209 178.504 176.300 -0.009 0.000 1.128 191 R CA 1.697 57.825 56.100 0.048 0.000 0.960 191 R CB -0.418 29.903 30.300 0.035 0.000 0.855 191 R HN 0.547 nan 8.270 nan 0.000 0.432 192 T N -1.475 113.056 114.554 -0.039 0.000 3.163 192 T HA 0.093 4.446 4.350 0.005 0.000 0.260 192 T C 1.573 176.159 174.700 -0.190 0.000 1.156 192 T CA 0.509 62.558 62.100 -0.085 0.000 1.072 192 T CB 0.029 68.858 68.868 -0.065 0.000 0.937 192 T HN 0.111 nan 8.240 nan 0.000 0.528 193 L N -1.866 119.173 121.223 -0.307 0.000 2.642 193 L HA 0.365 4.708 4.340 0.005 0.000 0.233 193 L C 0.955 177.353 176.870 -0.787 0.000 1.077 193 L CA 0.304 54.715 54.840 -0.714 0.000 0.879 193 L CB 0.376 41.762 42.059 -1.120 0.000 1.151 193 L HN 0.286 nan 8.230 nan 0.000 0.495 194 Y N -2.608 117.694 120.300 0.004 0.000 2.648 194 Y HA 0.172 4.725 4.550 0.005 0.000 0.270 194 Y C 1.397 177.278 175.900 -0.033 0.000 1.043 194 Y CA -0.374 57.688 58.100 -0.063 0.000 1.238 194 Y CB 0.617 38.905 38.460 -0.287 0.000 1.385 194 Y HN -0.129 nan 8.280 nan 0.000 0.569 195 Q N 0.077 119.939 119.800 0.104 0.000 2.306 195 Q HA -0.275 4.068 4.340 0.005 0.000 0.179 195 Q C -0.460 175.581 176.000 0.067 0.000 2.892 195 Q CA 2.156 58.007 55.803 0.079 0.000 0.250 195 Q CB -1.564 27.232 28.738 0.097 0.000 0.245 195 Q HN 0.671 nan 8.270 nan 0.000 0.415 196 N N -0.445 118.287 118.700 0.054 0.000 2.399 196 N HA 0.291 5.034 4.740 0.005 0.000 0.250 196 N C 1.058 176.580 175.510 0.020 0.000 1.272 196 N CA 0.372 53.436 53.050 0.023 0.000 0.928 196 N CB 0.730 39.205 38.487 -0.019 0.000 1.158 196 N HN 0.036 nan 8.380 nan 0.000 0.463 197 V N -0.832 119.094 119.914 0.019 0.000 3.371 197 V HA 0.235 4.357 4.120 0.005 0.000 0.246 197 V C 1.263 177.367 176.094 0.016 0.000 1.303 197 V CA 0.308 62.621 62.300 0.023 0.000 1.156 197 V CB 0.335 32.177 31.823 0.031 0.000 0.929 197 V HN 0.833 nan 8.190 nan 0.000 0.459 198 G N 2.886 111.703 108.800 0.028 0.000 3.717 198 G HA2 0.352 4.315 3.960 0.005 0.000 0.258 198 G HA3 0.352 4.315 3.960 0.005 0.000 0.258 198 G C 0.465 175.411 174.900 0.077 0.000 1.088 198 G CA 0.538 45.668 45.100 0.050 0.000 1.737 198 G HN 0.477 nan 8.290 nan 0.000 0.648 199 T N -1.222 113.339 114.554 0.011 0.000 2.881 199 T HA 0.711 5.063 4.350 0.005 0.000 0.278 199 T C -0.345 174.382 174.700 0.046 0.000 0.982 199 T CA -0.704 61.360 62.100 -0.059 0.000 0.989 199 T CB 1.510 70.220 68.868 -0.264 0.000 1.058 199 T HN 0.669 nan 8.240 nan 0.000 0.529 200 Y N -2.095 118.158 120.300 -0.079 0.000 2.609 200 Y HA 0.711 5.264 4.550 0.005 0.000 0.336 200 Y C -1.896 173.975 175.900 -0.048 0.000 1.129 200 Y CA -1.680 56.392 58.100 -0.048 0.000 1.040 200 Y CB 0.863 39.312 38.460 -0.018 0.000 1.310 200 Y HN 0.527 nan 8.280 nan 0.000 0.460 201 V N 2.221 122.192 119.914 0.094 0.000 2.483 201 V HA 0.604 4.727 4.120 0.005 0.000 0.297 201 V C -0.755 175.435 176.094 0.160 0.000 1.027 201 V CA -0.502 61.822 62.300 0.040 0.000 0.855 201 V CB 1.537 33.367 31.823 0.011 0.000 0.995 201 V HN 0.837 nan 8.190 nan 0.000 0.424 202 S N 3.898 119.690 115.700 0.154 0.000 2.519 202 S HA 0.814 5.287 4.470 0.005 0.000 0.309 202 S C -0.990 173.578 174.600 -0.054 0.000 1.100 202 S CA -0.406 57.860 58.200 0.110 0.000 1.059 202 S CB 1.461 64.785 63.200 0.207 0.000 1.008 202 S HN 0.480 nan 8.310 nan 0.000 0.478 203 V N 3.785 123.582 119.914 -0.196 0.000 2.577 203 V HA 0.854 4.977 4.120 0.005 0.000 0.303 203 V C 0.480 176.361 176.094 -0.355 0.000 1.042 203 V CA -0.420 61.586 62.300 -0.489 0.000 0.872 203 V CB 1.711 32.885 31.823 -1.082 0.000 0.998 203 V HN 0.961 nan 8.190 nan 0.000 0.423 204 G N 2.120 110.704 108.800 -0.361 0.000 2.620 204 G HA2 0.824 4.787 3.960 0.005 0.000 0.301 204 G HA3 0.824 4.787 3.960 0.005 0.000 0.301 204 G C -0.610 174.169 174.900 -0.201 0.000 1.347 204 G CA 0.055 45.026 45.100 -0.216 0.000 0.971 204 G HN 0.875 nan 8.290 nan 0.000 0.488 205 T N -2.761 111.723 114.554 -0.117 0.000 2.654 205 T HA 0.488 4.841 4.350 0.005 0.000 0.289 205 T C 1.293 175.969 174.700 -0.040 0.000 1.062 205 T CA 0.247 62.301 62.100 -0.076 0.000 1.041 205 T CB 1.047 69.886 68.868 -0.047 0.000 1.417 205 T HN 0.352 nan 8.240 nan 0.000 0.510 206 S N -0.285 115.405 115.700 -0.017 0.000 2.500 206 S HA 0.040 4.512 4.470 0.005 0.000 0.239 206 S C 1.389 175.988 174.600 -0.001 0.000 0.989 206 S CA 1.341 59.538 58.200 -0.004 0.000 0.951 206 S CB -0.497 62.710 63.200 0.012 0.000 0.759 206 S HN 0.809 nan 8.310 nan 0.000 0.523 207 T N 0.044 114.597 114.554 -0.002 0.000 3.048 207 T HA 0.327 4.680 4.350 0.005 0.000 0.254 207 T C -0.143 174.556 174.700 -0.002 0.000 0.942 207 T CA -0.313 61.790 62.100 0.004 0.000 0.931 207 T CB 0.123 69.001 68.868 0.016 0.000 1.220 207 T HN 0.145 nan 8.240 nan 0.000 0.503 208 L N 3.001 124.218 121.223 -0.011 0.000 2.343 208 L HA 0.747 5.089 4.340 0.005 0.000 0.275 208 L C -0.776 176.075 176.870 -0.031 0.000 1.056 208 L CA -0.315 54.518 54.840 -0.011 0.000 0.804 208 L CB 1.259 43.315 42.059 -0.006 0.000 1.203 208 L HN 0.114 nan 8.230 nan 0.000 0.440 209 N N 3.034 121.725 118.700 -0.016 0.000 2.747 209 N HA 0.326 5.068 4.740 0.005 0.000 0.262 209 N C -1.764 173.748 175.510 0.004 0.000 1.261 209 N CA -0.494 52.541 53.050 -0.024 0.000 0.809 209 N CB 0.660 39.135 38.487 -0.020 0.000 1.450 209 N HN 0.657 nan 8.380 nan 0.000 0.560 210 K N 2.313 122.718 120.400 0.008 0.000 2.443 210 K HA 0.517 4.840 4.320 0.005 0.000 0.252 210 K C -1.298 175.339 176.600 0.062 0.000 0.933 210 K CA -0.774 55.553 56.287 0.067 0.000 0.792 210 K CB 1.520 34.124 32.500 0.173 0.000 1.185 210 K HN 0.499 nan 8.250 nan 0.000 0.425 211 R N 2.286 122.828 120.500 0.071 0.000 2.561 211 R HA 0.435 4.778 4.340 0.005 0.000 0.297 211 R C -1.455 174.908 176.300 0.105 0.000 0.969 211 R CA -0.454 55.697 56.100 0.085 0.000 0.879 211 R CB 1.828 32.149 30.300 0.035 0.000 1.178 211 R HN 0.645 nan 8.270 nan 0.000 0.445 212 S N 1.706 117.488 115.700 0.137 0.000 2.521 212 S HA 0.408 4.880 4.470 0.005 0.000 0.295 212 S C -0.821 173.852 174.600 0.122 0.000 1.098 212 S CA -0.792 57.483 58.200 0.125 0.000 0.999 212 S CB 2.026 65.309 63.200 0.138 0.000 1.034 212 S HN 0.682 nan 8.310 nan 0.000 0.483 213 T N 0.633 115.249 114.554 0.104 0.000 2.859 213 T HA 0.684 5.036 4.350 0.005 0.000 0.281 213 T C -3.012 171.751 174.700 0.104 0.000 1.005 213 T CA -2.345 59.810 62.100 0.091 0.000 1.025 213 T CB 0.845 69.758 68.868 0.075 0.000 0.977 213 T HN 0.209 nan 8.240 nan 0.000 0.458 214 P HA 0.368 nan 4.420 nan 0.000 0.274 214 P C -0.942 176.456 177.300 0.164 0.000 1.231 214 P CA -0.465 62.740 63.100 0.175 0.000 0.790 214 P CB 0.401 32.109 31.700 0.014 0.000 0.951 215 D N 2.060 122.584 120.400 0.207 0.000 2.427 215 D HA 0.304 4.947 4.640 0.005 0.000 0.226 215 D C -0.043 176.245 176.300 -0.020 0.000 1.076 215 D CA -0.027 53.934 54.000 -0.066 0.000 0.849 215 D CB 0.637 41.234 40.800 -0.339 0.000 1.052 215 D HN 0.219 nan 8.370 nan 0.000 0.515 216 I N 2.073 122.644 120.570 0.002 0.000 2.297 216 I HA 0.527 4.699 4.170 0.005 0.000 0.291 216 I C 0.229 176.346 176.117 0.000 0.000 1.033 216 I CA -0.150 61.157 61.300 0.013 0.000 1.253 216 I CB 0.890 38.907 38.000 0.028 0.000 1.396 216 I HN 0.319 nan 8.210 nan 0.000 0.476 217 A N 3.958 126.778 122.820 -0.000 0.000 2.608 217 A HA 0.656 4.979 4.320 0.005 0.000 0.292 217 A C -0.537 177.051 177.584 0.007 0.000 1.066 217 A CA -0.609 51.426 52.037 -0.003 0.000 0.676 217 A CB 1.223 20.210 19.000 -0.022 0.000 1.277 217 A HN 0.431 nan 8.150 nan 0.000 0.413 218 T N 1.628 116.188 114.554 0.009 0.000 2.907 218 T HA 0.582 4.935 4.350 0.005 0.000 0.298 218 T C 0.098 174.805 174.700 0.011 0.000 1.017 218 T CA 0.125 62.234 62.100 0.015 0.000 1.118 218 T CB 0.200 69.076 68.868 0.014 0.000 0.948 218 T HN 0.590 nan 8.240 nan 0.000 0.531 219 R N 1.881 122.392 120.500 0.017 0.000 2.774 219 R HA 0.439 4.782 4.340 0.005 0.000 0.272 219 R C -2.880 173.430 176.300 0.017 0.000 1.000 219 R CA -2.088 54.021 56.100 0.015 0.000 0.906 219 R CB 0.809 31.121 30.300 0.019 0.000 1.227 219 R HN 0.382 nan 8.270 nan 0.000 0.468 220 P HA -0.032 nan 4.420 nan 0.000 0.265 220 P C -0.917 176.391 177.300 0.013 0.000 1.187 220 P CA 0.209 63.316 63.100 0.013 0.000 0.766 220 P CB 0.473 32.180 31.700 0.012 0.000 0.820 221 K N 1.513 121.919 120.400 0.010 0.000 2.339 221 K HA 0.330 4.653 4.320 0.005 0.000 0.286 221 K C -0.652 175.947 176.600 -0.001 0.000 1.050 221 K CA -0.453 55.837 56.287 0.005 0.000 0.956 221 K CB 0.685 33.187 32.500 0.005 0.000 0.990 221 K HN 0.172 nan 8.250 nan 0.000 0.475 222 V N 4.476 124.383 119.914 -0.011 0.000 2.444 222 V HA 0.094 4.216 4.120 0.005 0.000 0.294 222 V C -0.177 175.892 176.094 -0.041 0.000 1.022 222 V CA -1.011 61.279 62.300 -0.015 0.000 0.850 222 V CB 1.306 33.126 31.823 -0.004 0.000 0.992 222 V HN 0.883 nan 8.190 nan 0.000 0.426 223 N N 3.951 122.634 118.700 -0.030 0.000 2.714 223 N HA -0.213 4.530 4.740 0.005 0.000 0.252 223 N C 1.214 176.697 175.510 -0.044 0.000 1.014 223 N CA 1.258 54.285 53.050 -0.038 0.000 0.735 223 N CB -0.999 37.454 38.487 -0.056 0.000 0.924 223 N HN 1.539 nan 8.380 nan 0.000 0.540 224 G N -1.212 107.573 108.800 -0.025 0.000 2.212 224 G HA2 -0.320 3.642 3.960 0.005 0.000 0.267 224 G HA3 -0.320 3.642 3.960 0.005 0.000 0.267 224 G C 0.007 174.896 174.900 -0.020 0.000 1.002 224 G CA 0.728 45.819 45.100 -0.015 0.000 0.729 224 G HN 0.495 nan 8.290 nan 0.000 0.517 225 L N -0.229 120.967 121.223 -0.045 0.000 2.333 225 L HA 0.587 4.930 4.340 0.005 0.000 0.280 225 L C 1.529 178.391 176.870 -0.013 0.000 1.004 225 L CA -0.068 54.740 54.840 -0.053 0.000 0.820 225 L CB 1.708 43.648 42.059 -0.200 0.000 1.247 225 L HN 0.104 nan 8.230 nan 0.000 0.416 226 G N 1.191 110.009 108.800 0.031 0.000 2.662 226 G HA2 -0.048 3.915 3.960 0.005 0.000 0.212 226 G HA3 -0.048 3.915 3.960 0.005 0.000 0.212 226 G C 0.697 175.642 174.900 0.074 0.000 1.141 226 G CA 0.172 45.299 45.100 0.044 0.000 0.797 226 G HN 0.603 nan 8.290 nan 0.000 0.531 227 S N 0.268 116.043 115.700 0.125 0.000 2.606 227 S HA 0.654 5.127 4.470 0.005 0.000 0.257 227 S C -0.022 174.722 174.600 0.239 0.000 1.327 227 S CA -0.293 58.026 58.200 0.197 0.000 0.984 227 S CB 1.273 64.711 63.200 0.397 0.000 0.941 227 S HN 0.246 nan 8.310 nan 0.000 0.576 228 R N -0.372 120.303 120.500 0.291 0.000 2.707 228 R HA 0.448 4.791 4.340 0.005 0.000 0.272 228 R C -1.306 175.162 176.300 0.280 0.000 1.011 228 R CA -0.568 55.727 56.100 0.325 0.000 0.893 228 R CB 1.793 32.231 30.300 0.229 0.000 1.233 228 R HN 0.655 nan 8.270 nan 0.000 0.464 229 M N 1.469 121.216 119.600 0.244 0.000 2.190 229 M HA 0.303 4.786 4.480 0.005 0.000 0.312 229 M C -0.438 175.714 176.300 -0.247 0.000 0.990 229 M CA -0.405 54.816 55.300 -0.132 0.000 0.927 229 M CB 2.320 34.813 32.600 -0.178 0.000 1.571 229 M HN 0.448 nan 8.290 nan 0.000 0.427 230 E N 4.020 123.942 120.200 -0.463 0.000 2.101 230 E HA 0.402 4.754 4.350 0.005 0.000 0.260 230 E C -1.661 174.600 176.600 -0.565 0.000 0.897 230 E CA -0.398 55.820 56.400 -0.304 0.000 0.744 230 E CB 0.849 30.517 29.700 -0.052 0.000 1.140 230 E HN 0.429 nan 8.360 nan 0.000 0.419 231 F N 1.954 121.642 119.950 -0.437 0.000 2.394 231 F HA 0.357 4.886 4.527 0.005 0.000 0.340 231 F C 0.552 175.824 175.800 -0.880 0.000 1.105 231 F CA -0.317 57.231 58.000 -0.754 0.000 1.124 231 F CB 1.772 40.121 39.000 -1.085 0.000 1.145 231 F HN 0.234 nan 8.300 nan 0.000 0.505 232 S N 2.559 117.761 115.700 -0.830 0.000 2.671 232 S HA 0.609 5.082 4.470 0.005 0.000 0.299 232 S C -1.458 172.596 174.600 -0.909 0.000 1.116 232 S CA -0.816 56.886 58.200 -0.831 0.000 0.912 232 S CB 2.134 64.752 63.200 -0.970 0.000 1.130 232 S HN 0.702 nan 8.310 nan 0.000 0.501 233 W N 0.022 120.939 121.300 -0.637 0.000 3.083 233 W HA 0.768 5.430 4.660 0.004 0.000 0.333 233 W C -1.233 175.339 176.519 0.088 0.000 1.217 233 W CA -0.713 56.495 57.345 -0.229 0.000 1.170 233 W CB 0.856 30.379 29.460 0.106 0.000 1.437 233 W HN 0.679 nan 8.180 nan 0.000 0.557 234 T N 0.947 115.815 114.554 0.524 0.000 2.865 234 T HA 0.579 4.932 4.350 0.005 0.000 0.294 234 T C -1.566 173.422 174.700 0.480 0.000 1.119 234 T CA -0.722 61.572 62.100 0.324 0.000 1.007 234 T CB 1.793 70.868 68.868 0.345 0.000 1.225 234 T HN 0.487 nan 8.240 nan 0.000 0.515 235 L N 3.750 125.174 121.223 0.335 0.000 2.353 235 L HA 0.442 4.784 4.340 0.005 0.000 0.269 235 L C -0.457 176.536 176.870 0.204 0.000 1.085 235 L CA -0.868 54.163 54.840 0.319 0.000 0.938 235 L CB 0.804 43.049 42.059 0.310 0.000 1.312 235 L HN 0.533 nan 8.230 nan 0.000 0.429 236 L N 3.285 124.630 121.223 0.203 0.000 2.534 236 L HA 0.095 4.438 4.340 0.005 0.000 0.271 236 L C 0.348 177.274 176.870 0.093 0.000 1.178 236 L CA 0.509 55.433 54.840 0.140 0.000 0.907 236 L CB 0.122 42.283 42.059 0.169 0.000 1.164 236 L HN 0.391 nan 8.230 nan 0.000 0.482 237 D N 4.160 124.594 120.400 0.057 0.000 2.371 237 D HA 0.144 4.787 4.640 0.005 0.000 0.242 237 D C 0.345 176.608 176.300 -0.061 0.000 1.218 237 D CA 0.015 54.025 54.000 0.018 0.000 0.945 237 D CB 0.497 41.318 40.800 0.035 0.000 1.137 237 D HN 0.515 nan 8.370 nan 0.000 0.464 238 M N 0.705 120.214 119.600 -0.151 0.000 2.303 238 M HA -0.040 4.442 4.480 0.005 0.000 0.350 238 M C 0.089 176.187 176.300 -0.336 0.000 1.518 238 M CA 0.716 55.732 55.300 -0.474 0.000 1.070 238 M CB -0.093 32.148 32.600 -0.599 0.000 1.910 238 M HN 0.604 nan 8.290 nan 0.000 0.458 239 W N -0.457 120.839 121.300 -0.007 0.000 2.062 239 W HA -0.264 4.399 4.660 0.005 0.000 0.257 239 W C 0.221 176.716 176.519 -0.041 0.000 1.024 239 W CA 0.220 57.545 57.345 -0.033 0.000 0.471 239 W CB -1.553 27.893 29.460 -0.022 0.000 2.039 239 W HN 0.533 nan 8.180 nan 0.000 1.321 240 D N 0.419 120.875 120.400 0.093 0.000 2.383 240 D HA 0.494 5.137 4.640 0.005 0.000 0.248 240 D C 0.442 176.741 176.300 -0.002 0.000 1.170 240 D CA 0.476 54.506 54.000 0.050 0.000 0.977 240 D CB 1.110 41.933 40.800 0.039 0.000 1.120 240 D HN -0.141 nan 8.370 nan 0.000 0.481 241 T N 1.114 115.658 114.554 -0.017 0.000 2.908 241 T HA 0.494 4.847 4.350 0.005 0.000 0.290 241 T C -0.468 174.200 174.700 -0.053 0.000 1.034 241 T CA -0.615 61.456 62.100 -0.048 0.000 1.010 241 T CB 1.003 69.836 68.868 -0.058 0.000 1.068 241 T HN 0.326 nan 8.240 nan 0.000 0.481 242 I N 2.489 123.024 120.570 -0.059 0.000 2.406 242 I HA 0.455 4.628 4.170 0.005 0.000 0.290 242 I C -1.176 174.763 176.117 -0.296 0.000 0.999 242 I CA -0.856 60.322 61.300 -0.202 0.000 1.124 242 I CB 1.161 39.031 38.000 -0.217 0.000 1.289 242 I HN 0.435 nan 8.210 nan 0.000 0.441 243 N N 7.648 126.125 118.700 -0.372 0.000 2.476 243 N HA 0.396 5.139 4.740 0.005 0.000 0.257 243 N C -1.301 173.966 175.510 -0.404 0.000 0.970 243 N CA -0.125 52.760 53.050 -0.275 0.000 0.938 243 N CB 1.076 39.480 38.487 -0.138 0.000 1.144 243 N HN 0.338 nan 8.380 nan 0.000 0.500 244 F N 0.667 120.602 119.950 -0.026 0.000 2.385 244 F HA 0.388 4.917 4.527 0.005 0.000 0.336 244 F C 0.972 176.792 175.800 0.033 0.000 1.100 244 F CA -0.458 57.522 58.000 -0.032 0.000 1.116 244 F CB 1.376 40.398 39.000 0.036 0.000 1.166 244 F HN 0.267 nan 8.300 nan 0.000 0.511 245 E N 1.542 121.867 120.200 0.208 0.000 2.321 245 E HA 0.521 4.874 4.350 0.005 0.000 0.281 245 E C -1.781 174.873 176.600 0.089 0.000 0.910 245 E CA -0.501 56.005 56.400 0.176 0.000 0.770 245 E CB 1.970 31.783 29.700 0.188 0.000 1.225 245 E HN 0.554 nan 8.360 nan 0.000 0.417 246 S N 1.477 117.157 115.700 -0.034 0.000 2.542 246 S HA 0.245 4.718 4.470 0.005 0.000 0.276 246 S C -0.266 174.176 174.600 -0.262 0.000 1.148 246 S CA -0.060 57.960 58.200 -0.300 0.000 0.886 246 S CB 1.382 64.481 63.200 -0.167 0.000 1.109 246 S HN 0.595 nan 8.310 nan 0.000 0.458 247 T N 0.378 114.580 114.554 -0.587 0.000 3.145 247 T HA 0.617 4.970 4.350 0.005 0.000 0.255 247 T C 0.784 175.145 174.700 -0.565 0.000 1.039 247 T CA 0.230 62.154 62.100 -0.294 0.000 0.928 247 T CB -0.086 68.618 68.868 -0.273 0.000 1.029 247 T HN 1.524 nan 8.240 nan 0.000 0.554 248 G N 0.838 109.219 108.800 -0.698 0.000 2.312 248 G HA2 0.272 4.235 3.960 0.005 0.000 0.347 248 G HA3 0.272 4.235 3.960 0.005 0.000 0.347 248 G C -0.244 174.155 174.900 -0.834 0.000 1.564 248 G CA -0.409 44.014 45.100 -1.128 0.000 0.981 248 G HN 0.040 nan 8.290 nan 0.000 0.678 249 N N -2.272 115.758 118.700 -1.118 0.000 2.965 249 N HA -0.190 4.552 4.740 0.005 0.000 0.232 249 N C 0.526 175.829 175.510 -0.344 0.000 0.913 249 N CA 1.128 53.741 53.050 -0.729 0.000 0.981 249 N CB -0.681 37.461 38.487 -0.575 0.000 1.077 249 N HN 1.163 nan 8.380 nan 0.000 0.589 250 L N 2.282 123.345 121.223 -0.266 0.000 2.331 250 L HA 0.393 4.736 4.340 0.005 0.000 0.278 250 L C 0.017 176.765 176.870 -0.202 0.000 1.106 250 L CA 0.049 54.773 54.840 -0.193 0.000 0.824 250 L CB 0.506 42.458 42.059 -0.179 0.000 1.142 250 L HN -0.004 nan 8.230 nan 0.000 0.443 251 I N 6.255 126.705 120.570 -0.199 0.000 2.412 251 I HA 0.403 4.576 4.170 0.005 0.000 0.279 251 I C 0.519 176.589 176.117 -0.077 0.000 1.063 251 I CA -0.286 60.915 61.300 -0.166 0.000 1.193 251 I CB 0.103 37.980 38.000 -0.205 0.000 1.370 251 I HN 0.817 nan 8.210 nan 0.000 0.479 252 A N 9.152 131.865 122.820 -0.179 0.000 2.271 252 A HA 0.813 5.136 4.320 0.005 0.000 0.288 252 A C -2.450 175.093 177.584 -0.069 0.000 1.094 252 A CA -1.176 50.704 52.037 -0.261 0.000 0.828 252 A CB 0.149 18.892 19.000 -0.428 0.000 1.091 252 A HN 0.363 nan 8.150 nan 0.000 0.493 253 P HA 0.282 nan 4.420 nan 0.000 0.282 253 P C 0.056 177.373 177.300 0.028 0.000 1.249 253 P CA -0.188 62.950 63.100 0.064 0.000 0.806 253 P CB 1.241 33.019 31.700 0.130 0.000 0.984 254 E N 1.249 121.452 120.200 0.005 0.000 2.166 254 E HA 0.000 4.353 4.350 0.005 0.000 0.192 254 E C -0.353 175.962 176.600 -0.475 0.000 0.967 254 E CA 0.502 56.764 56.400 -0.230 0.000 0.840 254 E CB 0.119 29.628 29.700 -0.318 0.000 0.795 254 E HN 0.445 nan 8.360 nan 0.000 0.470 255 Y N -0.998 119.224 120.300 -0.131 0.000 2.509 255 Y HA 0.601 5.154 4.550 0.005 0.000 0.341 255 Y C 0.626 176.293 175.900 -0.388 0.000 1.038 255 Y CA -0.766 57.149 58.100 -0.308 0.000 1.089 255 Y CB 2.035 40.240 38.460 -0.425 0.000 1.241 255 Y HN -0.058 nan 8.280 nan 0.000 0.468 256 G N 0.341 108.941 108.800 -0.334 0.000 2.820 256 G HA2 0.681 4.644 3.960 0.005 0.000 0.291 256 G HA3 0.681 4.644 3.960 0.005 0.000 0.291 256 G C -1.971 172.519 174.900 -0.683 0.000 1.323 256 G CA -0.703 44.204 45.100 -0.322 0.000 1.055 256 G HN 0.382 nan 8.290 nan 0.000 0.520 257 F N 0.113 119.983 119.950 -0.134 0.000 2.745 257 F HA 0.366 4.896 4.527 0.005 0.000 0.343 257 F C 0.258 175.899 175.800 -0.265 0.000 1.196 257 F CA -0.826 56.970 58.000 -0.340 0.000 1.021 257 F CB 2.143 40.883 39.000 -0.433 0.000 1.297 257 F HN 0.108 nan 8.300 nan 0.000 0.486 258 K N 4.408 124.719 120.400 -0.149 0.000 2.416 258 K HA 0.420 4.743 4.320 0.005 0.000 0.283 258 K C -0.563 175.993 176.600 -0.072 0.000 1.037 258 K CA 0.175 56.424 56.287 -0.063 0.000 0.995 258 K CB 1.254 33.740 32.500 -0.023 0.000 0.938 258 K HN 0.638 nan 8.250 nan 0.000 0.475 259 I N 1.293 121.888 120.570 0.042 0.000 2.534 259 I HA 0.184 4.357 4.170 0.005 0.000 0.288 259 I C -1.403 174.763 176.117 0.083 0.000 1.077 259 I CA -0.292 61.069 61.300 0.101 0.000 1.051 259 I CB 1.914 40.029 38.000 0.193 0.000 1.234 259 I HN 0.563 nan 8.210 nan 0.000 0.425 260 S N 8.059 123.801 115.700 0.070 0.000 2.561 260 S HA 0.657 5.130 4.470 0.005 0.000 0.303 260 S C -1.282 173.311 174.600 -0.011 0.000 1.110 260 S CA -0.634 57.592 58.200 0.044 0.000 1.034 260 S CB 0.960 64.203 63.200 0.073 0.000 1.010 260 S HN 0.696 nan 8.310 nan 0.000 0.482 261 K N 2.858 123.246 120.400 -0.020 0.000 2.498 261 K HA 0.754 5.077 4.320 0.005 0.000 0.254 261 K C -0.219 176.359 176.600 -0.038 0.000 0.933 261 K CA -0.945 55.307 56.287 -0.058 0.000 0.806 261 K CB 2.061 34.516 32.500 -0.075 0.000 1.301 261 K HN 0.695 nan 8.250 nan 0.000 0.432 262 R N 1.057 121.525 120.500 -0.052 0.000 1.181 262 R HA -0.109 4.234 4.340 0.005 0.000 0.005 262 R C -0.270 175.968 176.300 -0.102 0.000 0.962 262 R CA 1.942 57.991 56.100 -0.085 0.000 1.987 262 R CB -1.626 28.604 30.300 -0.117 0.000 0.113 262 R HN 1.126 nan 8.270 nan 0.000 0.733 263 G N -0.626 108.102 108.800 -0.120 0.000 3.078 263 G HA2 0.456 4.419 3.960 0.005 0.000 0.131 263 G HA3 0.456 4.419 3.960 0.005 0.000 0.131 263 G C -1.112 173.715 174.900 -0.121 0.000 1.219 263 G CA 0.685 45.703 45.100 -0.137 0.000 1.319 263 G HN 1.239 nan 8.290 nan 0.000 0.653 264 S N -1.161 114.452 115.700 -0.145 0.000 2.596 264 S HA 0.605 5.078 4.470 0.005 0.000 0.305 264 S C -0.500 174.085 174.600 -0.025 0.000 1.086 264 S CA 0.719 58.846 58.200 -0.122 0.000 0.909 264 S CB 1.119 64.268 63.200 -0.085 0.000 1.106 264 S HN 1.304 nan 8.310 nan 0.000 0.450 265 S N 3.273 118.959 115.700 -0.024 0.000 4.225 265 S HA 1.029 5.502 4.470 0.005 0.000 0.215 265 S C 0.466 175.072 174.600 0.011 0.000 1.051 265 S CA 0.127 58.410 58.200 0.138 0.000 1.729 265 S CB 0.954 64.272 63.200 0.196 0.000 0.892 265 S HN 1.888 nan 8.310 nan 0.000 0.720 266 G N 0.024 108.840 108.800 0.028 0.000 2.506 266 G HA2 0.498 4.461 3.960 0.005 0.000 0.292 266 G HA3 0.498 4.461 3.960 0.005 0.000 0.292 266 G C -1.894 173.011 174.900 0.008 0.000 1.425 266 G CA -0.799 44.291 45.100 -0.016 0.000 0.788 266 G HN 0.644 nan 8.290 nan 0.000 0.490 267 I N 0.959 121.510 120.570 -0.032 0.000 2.353 267 I HA 0.402 4.575 4.170 0.005 0.000 0.293 267 I C 0.191 176.293 176.117 -0.026 0.000 0.992 267 I CA -0.463 60.814 61.300 -0.038 0.000 1.268 267 I CB 1.766 39.711 38.000 -0.091 0.000 1.387 267 I HN 0.471 nan 8.210 nan 0.000 0.478 268 M N 7.284 126.891 119.600 0.011 0.000 2.066 268 M HA 0.335 4.818 4.480 0.005 0.000 0.340 268 M C -0.966 175.313 176.300 -0.034 0.000 1.053 268 M CA -0.604 54.688 55.300 -0.013 0.000 0.983 268 M CB 0.473 33.092 32.600 0.030 0.000 1.520 268 M HN 0.253 nan 8.290 nan 0.000 0.428 269 K N 3.601 123.972 120.400 -0.049 0.000 2.349 269 K HA 0.383 4.705 4.320 0.005 0.000 0.288 269 K C -0.385 176.186 176.600 -0.048 0.000 1.058 269 K CA -0.008 56.253 56.287 -0.044 0.000 0.953 269 K CB 0.804 33.288 32.500 -0.026 0.000 0.997 269 K HN 0.805 nan 8.250 nan 0.000 0.477 270 T N 0.730 115.257 114.554 -0.045 0.000 2.830 270 T HA 0.187 4.540 4.350 0.005 0.000 0.322 270 T C -0.094 174.583 174.700 -0.039 0.000 1.501 270 T CA -0.517 61.558 62.100 -0.041 0.000 1.036 270 T CB 0.969 69.812 68.868 -0.043 0.000 1.379 270 T HN 0.446 nan 8.240 nan 0.000 0.493 271 E N 1.125 121.308 120.200 -0.028 0.000 2.400 271 E HA 0.190 4.543 4.350 0.005 0.000 0.195 271 E C 1.221 177.801 176.600 -0.033 0.000 1.012 271 E CA 0.305 56.688 56.400 -0.028 0.000 0.875 271 E CB -0.017 29.673 29.700 -0.016 0.000 0.859 271 E HN 0.732 nan 8.360 nan 0.000 0.498 272 G N 1.017 109.799 108.800 -0.030 0.000 2.621 272 G HA2 0.283 4.246 3.960 0.005 0.000 0.271 272 G HA3 0.283 4.246 3.960 0.005 0.000 0.271 272 G C -0.030 174.844 174.900 -0.044 0.000 1.236 272 G CA 0.092 45.175 45.100 -0.029 0.000 0.958 272 G HN 0.119 nan 8.290 nan 0.000 0.512 273 T N -1.993 112.536 114.554 -0.042 0.000 2.908 273 T HA 0.517 4.870 4.350 0.005 0.000 0.290 273 T C -0.079 174.591 174.700 -0.051 0.000 1.034 273 T CA -0.812 61.253 62.100 -0.058 0.000 1.010 273 T CB 1.575 70.409 68.868 -0.056 0.000 1.068 273 T HN 0.510 nan 8.240 nan 0.000 0.481 274 L N 1.749 122.929 121.223 -0.072 0.000 2.516 274 L HA 0.277 4.620 4.340 0.005 0.000 0.288 274 L C 0.983 177.829 176.870 -0.039 0.000 1.246 274 L CA 1.040 55.843 54.840 -0.061 0.000 0.844 274 L CB -0.127 41.874 42.059 -0.096 0.000 1.106 274 L HN 0.978 nan 8.230 nan 0.000 0.509 275 E N 1.821 122.007 120.200 -0.023 0.000 2.712 275 E HA 0.030 4.382 4.350 0.005 0.000 0.221 275 E C -0.316 176.277 176.600 -0.012 0.000 0.943 275 E CA 0.178 56.568 56.400 -0.017 0.000 1.259 275 E CB 0.292 29.984 29.700 -0.012 0.000 1.167 275 E HN 0.787 nan 8.360 nan 0.000 0.569 276 N N 1.198 119.892 118.700 -0.009 0.000 2.814 276 N HA -0.142 4.601 4.740 0.005 0.000 0.247 276 N C -0.855 174.655 175.510 0.000 0.000 1.089 276 N CA 0.830 53.877 53.050 -0.005 0.000 0.682 276 N CB -2.026 36.456 38.487 -0.008 0.000 0.970 276 N HN 0.373 nan 8.380 nan 0.000 0.554 277 c N -1.799 116.804 118.600 0.005 0.000 3.119 277 c HA 0.932 5.505 4.570 0.005 0.000 0.359 277 c C 0.430 174.528 174.090 0.014 0.000 1.486 277 c CA -0.953 55.380 56.329 0.006 0.000 1.556 277 c CB 1.484 43.995 42.510 0.003 0.000 2.063 277 c HN 0.566 nan 8.230 nan 0.000 0.454 278 E N -0.457 119.749 120.200 0.011 0.000 2.249 278 E HA 0.777 5.130 4.350 0.005 0.000 0.263 278 E C -0.666 175.940 176.600 0.009 0.000 0.950 278 E CA 0.077 56.486 56.400 0.015 0.000 0.827 278 E CB 1.977 31.684 29.700 0.011 0.000 1.220 278 E HN 1.085 nan 8.360 nan 0.000 0.411 279 T N 0.998 115.559 114.554 0.011 0.000 2.843 279 T HA 0.294 4.647 4.350 0.005 0.000 0.337 279 T C -0.808 173.888 174.700 -0.008 0.000 1.754 279 T CA -0.530 61.565 62.100 -0.009 0.000 1.052 279 T CB 0.677 69.529 68.868 -0.027 0.000 1.588 279 T HN 0.473 nan 8.240 nan 0.000 0.493 280 K N 0.523 120.905 120.400 -0.029 0.000 2.358 280 K HA 0.408 4.731 4.320 0.005 0.000 0.200 280 K C -0.204 176.345 176.600 -0.084 0.000 1.030 280 K CA -0.018 56.254 56.287 -0.024 0.000 1.097 280 K CB 0.665 33.155 32.500 -0.016 0.000 0.862 280 K HN 0.446 nan 8.250 nan 0.000 0.534 281 c N 1.522 120.048 118.600 -0.124 0.000 2.789 281 c HA 0.329 4.902 4.570 0.005 0.000 0.367 281 c C -1.680 172.282 174.090 -0.213 0.000 1.062 281 c CA -0.632 55.578 56.329 -0.199 0.000 1.297 281 c CB 0.501 42.889 42.510 -0.202 0.000 1.794 281 c HN 0.323 nan 8.230 nan 0.000 0.474 282 Q N 3.412 123.041 119.800 -0.284 0.000 2.322 282 Q HA 0.722 5.065 4.340 0.005 0.000 0.265 282 Q C 0.156 175.971 176.000 -0.308 0.000 0.985 282 Q CA 0.125 55.754 55.803 -0.290 0.000 0.849 282 Q CB 1.711 30.203 28.738 -0.411 0.000 1.274 282 Q HN 0.886 nan 8.270 nan 0.000 0.449 283 T N 0.540 114.947 114.554 -0.245 0.000 2.949 283 T HA 0.614 4.966 4.350 0.005 0.000 0.287 283 T C -2.068 172.463 174.700 -0.282 0.000 1.034 283 T CA -2.200 59.729 62.100 -0.285 0.000 1.018 283 T CB 1.348 70.068 68.868 -0.246 0.000 1.135 283 T HN 0.459 nan 8.240 nan 0.000 0.532 284 P HA 0.205 nan 4.420 nan 0.000 0.233 284 P C 1.287 178.469 177.300 -0.197 0.000 1.167 284 P CA 0.421 63.328 63.100 -0.322 0.000 0.770 284 P CB 0.042 31.452 31.700 -0.483 0.000 0.837 285 L N -2.600 118.501 121.223 -0.202 0.000 2.416 285 L HA 0.338 4.681 4.340 0.005 0.000 0.216 285 L C 1.208 178.181 176.870 0.173 0.000 1.098 285 L CA 0.535 55.347 54.840 -0.047 0.000 0.840 285 L CB -0.335 41.585 42.059 -0.232 0.000 0.981 285 L HN 0.097 nan 8.230 nan 0.000 0.462 286 G N -0.665 108.185 108.800 0.083 0.000 2.343 286 G HA2 0.410 4.373 3.960 0.005 0.000 0.289 286 G HA3 0.410 4.373 3.960 0.005 0.000 0.289 286 G C -1.957 172.970 174.900 0.045 0.000 1.295 286 G CA -0.167 45.031 45.100 0.163 0.000 0.869 286 G HN 0.038 nan 8.290 nan 0.000 0.522 287 A N -0.375 122.471 122.820 0.042 0.000 2.305 287 A HA 0.809 5.131 4.320 0.005 0.000 0.322 287 A C -0.000 177.577 177.584 -0.011 0.000 1.187 287 A CA -0.547 51.478 52.037 -0.020 0.000 0.825 287 A CB 0.515 19.502 19.000 -0.022 0.000 1.164 287 A HN 0.773 nan 8.150 nan 0.000 0.498 288 I N 2.197 122.723 120.570 -0.072 0.000 2.396 288 I HA 0.230 4.403 4.170 0.005 0.000 0.292 288 I C -0.100 175.975 176.117 -0.070 0.000 0.999 288 I CA -0.434 60.818 61.300 -0.080 0.000 1.310 288 I CB 1.453 39.341 38.000 -0.186 0.000 1.404 288 I HN 0.685 nan 8.210 nan 0.000 0.496 289 N N 4.312 122.986 118.700 -0.043 0.000 2.664 289 N HA 0.317 5.060 4.740 0.005 0.000 0.257 289 N C -1.234 174.257 175.510 -0.030 0.000 1.108 289 N CA -0.151 52.877 53.050 -0.037 0.000 0.822 289 N CB 1.289 39.764 38.487 -0.021 0.000 1.199 289 N HN 0.677 nan 8.380 nan 0.000 0.529 290 T N 0.042 114.570 114.554 -0.043 0.000 2.889 290 T HA 0.369 4.722 4.350 0.005 0.000 0.315 290 T C 0.655 175.329 174.700 -0.044 0.000 1.291 290 T CA -0.319 61.761 62.100 -0.033 0.000 1.028 290 T CB 0.791 69.644 68.868 -0.025 0.000 1.235 290 T HN 0.363 nan 8.240 nan 0.000 0.491 291 T N 1.557 116.091 114.554 -0.034 0.000 3.060 291 T HA 0.374 4.727 4.350 0.005 0.000 0.249 291 T C 1.044 175.709 174.700 -0.057 0.000 1.079 291 T CA -0.176 61.898 62.100 -0.044 0.000 1.013 291 T CB -0.266 68.585 68.868 -0.028 0.000 0.975 291 T HN 0.449 nan 8.240 nan 0.000 0.518 292 L N 1.936 123.133 121.223 -0.043 0.000 2.461 292 L HA 0.205 4.548 4.340 0.005 0.000 0.272 292 L C -1.279 175.516 176.870 -0.126 0.000 1.197 292 L CA -1.712 53.103 54.840 -0.042 0.000 0.836 292 L CB 0.691 42.760 42.059 0.017 0.000 1.105 292 L HN -0.017 nan 8.230 nan 0.000 0.477 293 P HA 0.000 nan 4.420 nan 0.000 0.222 293 P C -0.585 176.166 177.300 -0.914 0.000 1.153 293 P CA 1.111 63.847 63.100 -0.607 0.000 0.798 293 P CB 0.292 31.550 31.700 -0.737 0.000 0.796 294 F N -1.647 118.268 119.950 -0.058 0.000 2.603 294 F HA 0.571 5.095 4.527 -0.004 0.000 0.317 294 F C 0.593 176.416 175.800 0.039 0.000 1.066 294 F CA -0.977 56.988 58.000 -0.059 0.000 0.941 294 F CB 1.378 40.327 39.000 -0.086 0.000 1.291 294 F HN -0.121 nan 8.300 nan 0.000 0.472 295 H N -1.076 118.065 119.070 0.117 0.000 2.990 295 H HA 0.571 5.130 4.556 0.005 0.000 0.336 295 H C -1.283 174.072 175.328 0.045 0.000 1.306 295 H CA -1.110 54.983 56.048 0.075 0.000 1.118 295 H CB 1.526 31.327 29.762 0.065 0.000 1.856 295 H HN 0.407 nan 8.280 nan 0.000 0.538 296 N N 0.876 119.528 118.700 -0.081 0.000 2.307 296 N HA 0.075 4.818 4.740 0.005 0.000 0.248 296 N C -0.057 175.577 175.510 0.207 0.000 1.322 296 N CA 0.068 53.018 53.050 -0.167 0.000 0.861 296 N CB 0.053 38.437 38.487 -0.170 0.000 1.303 296 N HN 0.351 nan 8.380 nan 0.000 0.498 297 V N -0.072 120.127 119.914 0.476 0.000 2.295 297 V HA -0.090 4.032 4.120 0.005 0.000 0.246 297 V C 0.535 176.792 176.094 0.272 0.000 1.049 297 V CA 1.766 64.251 62.300 0.308 0.000 1.024 297 V CB -0.719 31.246 31.823 0.236 0.000 0.648 297 V HN 0.691 nan 8.190 nan 0.000 0.447 298 H N -1.663 117.546 119.070 0.233 0.000 3.120 298 H HA 0.140 4.698 4.556 0.004 0.000 0.314 298 H C -2.570 172.550 175.328 -0.346 0.000 1.151 298 H CA -0.694 55.334 56.048 -0.033 0.000 1.404 298 H CB 1.982 31.690 29.762 -0.090 0.000 2.031 298 H HN -0.115 nan 8.280 nan 0.000 0.513 299 P HA 0.037 nan 4.420 nan 0.000 0.224 299 P C 0.538 177.703 177.300 -0.225 0.000 1.157 299 P CA 0.427 62.969 63.100 -0.930 0.000 0.799 299 P CB 1.027 32.238 31.700 -0.815 0.000 0.809 300 L N 1.787 123.084 121.223 0.124 0.000 2.387 300 L HA 0.189 4.532 4.340 0.005 0.000 0.267 300 L C 0.842 177.631 176.870 -0.136 0.000 1.197 300 L CA -0.279 54.553 54.840 -0.013 0.000 1.070 300 L CB -0.297 41.779 42.059 0.028 0.000 1.349 300 L HN 0.039 nan 8.230 nan 0.000 0.422 301 T N -0.469 113.998 114.554 -0.144 0.000 2.948 301 T HA 0.798 5.150 4.350 0.005 0.000 0.285 301 T C -0.220 174.311 174.700 -0.282 0.000 1.019 301 T CA -0.753 61.218 62.100 -0.216 0.000 1.013 301 T CB 2.455 71.215 68.868 -0.180 0.000 1.117 301 T HN 0.199 nan 8.240 nan 0.000 0.533 302 I N 0.436 120.776 120.570 -0.384 0.000 2.607 302 I HA 0.633 4.806 4.170 0.005 0.000 0.290 302 I C 0.512 176.260 176.117 -0.615 0.000 1.129 302 I CA -0.513 60.480 61.300 -0.510 0.000 1.042 302 I CB 1.659 39.353 38.000 -0.511 0.000 1.242 302 I HN 1.266 nan 8.210 nan 0.000 0.421 303 G N 4.886 113.089 108.800 -0.996 0.000 2.352 303 G HA2 -0.082 3.880 3.960 0.005 0.000 0.324 303 G HA3 -0.082 3.880 3.960 0.005 0.000 0.324 303 G C -1.186 173.381 174.900 -0.555 0.000 1.249 303 G CA -0.862 43.741 45.100 -0.828 0.000 1.053 303 G HN 0.593 nan 8.290 nan 0.000 0.492 304 E N 0.066 120.137 120.200 -0.215 0.000 1.963 304 E HA 0.520 4.873 4.350 0.005 0.000 0.274 304 E C -0.130 176.376 176.600 -0.157 0.000 1.061 304 E CA -0.224 56.101 56.400 -0.125 0.000 0.847 304 E CB 0.661 30.347 29.700 -0.022 0.000 1.083 304 E HN 0.650 nan 8.360 nan 0.000 0.402 305 c N 3.815 122.306 118.600 -0.181 0.000 2.470 305 c HA 0.578 5.151 4.570 0.005 0.000 0.341 305 c C -1.998 172.005 174.090 -0.145 0.000 1.190 305 c CA -1.738 54.481 56.329 -0.183 0.000 1.904 305 c CB 0.932 43.323 42.510 -0.198 0.000 2.354 305 c HN 0.589 nan 8.230 nan 0.000 0.509 306 P HA 0.264 nan 4.420 nan 0.000 0.274 306 P C -1.090 176.198 177.300 -0.019 0.000 1.256 306 P CA -0.454 62.588 63.100 -0.098 0.000 0.795 306 P CB 0.396 32.091 31.700 -0.007 0.000 1.038 307 K N 0.670 120.907 120.400 -0.271 0.000 2.412 307 K HA 0.102 4.425 4.320 0.005 0.000 0.284 307 K C -0.552 176.024 176.600 -0.040 0.000 1.046 307 K CA 0.099 56.195 56.287 -0.317 0.000 0.999 307 K CB -0.912 31.097 32.500 -0.818 0.000 0.941 307 K HN 0.357 nan 8.250 nan 0.000 0.474 308 Y N 3.293 123.503 120.300 -0.150 0.000 2.402 308 Y HA 0.353 4.907 4.550 0.006 0.000 0.333 308 Y C -0.364 175.479 175.900 -0.094 0.000 1.076 308 Y CA -0.018 57.901 58.100 -0.302 0.000 1.299 308 Y CB 0.568 38.909 38.460 -0.198 0.000 1.197 308 Y HN 0.306 nan 8.280 nan 0.000 0.517 309 V N 7.044 126.523 119.914 -0.724 0.000 3.007 309 V HA 0.325 4.447 4.120 0.005 0.000 0.311 309 V C -0.834 174.906 176.094 -0.590 0.000 1.120 309 V CA -1.317 60.726 62.300 -0.428 0.000 0.980 309 V CB 2.395 34.099 31.823 -0.198 0.000 1.033 309 V HN 0.720 nan 8.190 nan 0.000 0.429 310 K N 2.929 123.129 120.400 -0.333 0.000 2.518 310 K HA 0.492 4.815 4.320 0.005 0.000 0.244 310 K C -0.500 175.997 176.600 -0.171 0.000 1.232 310 K CA 0.026 56.163 56.287 -0.250 0.000 1.189 310 K CB 0.409 32.834 32.500 -0.125 0.000 1.737 310 K HN 0.608 nan 8.250 nan 0.000 0.333 311 S N -0.022 115.566 115.700 -0.187 0.000 2.661 311 S HA 0.273 4.745 4.470 0.005 0.000 0.285 311 S C 0.318 174.860 174.600 -0.098 0.000 1.138 311 S CA -0.800 57.323 58.200 -0.129 0.000 0.855 311 S CB 1.895 65.008 63.200 -0.144 0.000 1.136 311 S HN 0.414 nan 8.310 nan 0.000 0.484 312 E N 0.328 120.488 120.200 -0.066 0.000 2.364 312 E HA 0.130 4.483 4.350 0.005 0.000 0.203 312 E C -0.154 176.430 176.600 -0.027 0.000 0.888 312 E CA 0.212 56.589 56.400 -0.039 0.000 0.989 312 E CB 0.488 30.172 29.700 -0.027 0.000 0.985 312 E HN 0.548 nan 8.360 nan 0.000 0.499 313 K N 0.408 120.786 120.400 -0.037 0.000 2.527 313 K HA 0.513 4.836 4.320 0.005 0.000 0.260 313 K C -1.291 175.281 176.600 -0.046 0.000 0.937 313 K CA -0.647 55.624 56.287 -0.027 0.000 0.826 313 K CB 1.625 34.115 32.500 -0.017 0.000 1.359 313 K HN -0.114 nan 8.250 nan 0.000 0.434 314 L N 2.953 124.156 121.223 -0.033 0.000 2.514 314 L HA 0.324 4.667 4.340 0.005 0.000 0.257 314 L C -1.401 175.462 176.870 -0.011 0.000 1.101 314 L CA -0.930 53.881 54.840 -0.049 0.000 0.911 314 L CB 1.911 43.925 42.059 -0.076 0.000 1.162 314 L HN 0.465 nan 8.230 nan 0.000 0.477 315 V N 3.207 123.114 119.914 -0.011 0.000 2.370 315 V HA 0.343 4.465 4.120 0.005 0.000 0.283 315 V C 0.074 176.174 176.094 0.010 0.000 1.023 315 V CA -0.608 61.698 62.300 0.009 0.000 0.857 315 V CB 2.053 33.882 31.823 0.009 0.000 0.985 315 V HN 0.327 nan 8.190 nan 0.000 0.443 316 L N 4.720 125.959 121.223 0.026 0.000 2.319 316 L HA 0.538 4.881 4.340 0.005 0.000 0.280 316 L C 0.840 177.734 176.870 0.040 0.000 1.099 316 L CA 0.381 55.238 54.840 0.028 0.000 0.828 316 L CB 0.955 43.036 42.059 0.036 0.000 1.150 316 L HN 0.797 nan 8.230 nan 0.000 0.442 317 A N 2.653 125.493 122.820 0.033 0.000 2.425 317 A HA 0.491 4.814 4.320 0.005 0.000 0.249 317 A C 0.932 178.565 177.584 0.081 0.000 1.084 317 A CA 0.477 52.543 52.037 0.048 0.000 0.781 317 A CB 0.133 19.149 19.000 0.028 0.000 1.019 317 A HN 0.919 nan 8.150 nan 0.000 0.490 318 T N -0.081 114.552 114.554 0.132 0.000 3.115 318 T HA 0.375 4.728 4.350 0.005 0.000 0.256 318 T C 1.114 175.974 174.700 0.267 0.000 0.970 318 T CA 0.679 62.895 62.100 0.194 0.000 1.010 318 T CB -0.665 68.337 68.868 0.222 0.000 1.151 318 T HN 1.081 nan 8.240 nan 0.000 0.479 319 G N 2.334 111.290 108.800 0.260 0.000 2.535 319 G HA2 0.625 4.588 3.960 0.005 0.000 0.282 319 G HA3 0.625 4.588 3.960 0.005 0.000 0.282 319 G C -0.051 174.511 174.900 -0.562 0.000 1.350 319 G CA -0.804 44.294 45.100 -0.003 0.000 1.039 319 G HN 0.752 nan 8.290 nan 0.000 0.509 320 L N -2.312 118.280 121.223 -1.052 0.000 2.416 320 L HA 0.663 5.006 4.340 0.005 0.000 0.263 320 L C 0.858 177.471 176.870 -0.428 0.000 1.065 320 L CA -1.262 53.020 54.840 -0.931 0.000 0.798 320 L CB 0.760 42.182 42.059 -1.061 0.000 1.267 320 L HN 0.433 nan 8.230 nan 0.000 0.467 321 R N 1.593 121.905 120.500 -0.314 0.000 2.502 321 R HA -0.011 4.331 4.340 0.005 0.000 0.292 321 R C -0.359 175.823 176.300 -0.197 0.000 0.998 321 R CA -0.100 55.872 56.100 -0.214 0.000 1.056 321 R CB 0.120 30.310 30.300 -0.183 0.000 0.939 321 R HN 0.689 nan 8.270 nan 0.000 0.411 322 N N 3.961 122.562 118.700 -0.164 0.000 2.401 322 N HA 0.083 4.826 4.740 0.005 0.000 0.255 322 N C -1.355 174.110 175.510 -0.075 0.000 1.110 322 N CA -0.099 52.865 53.050 -0.144 0.000 0.949 322 N CB 1.136 39.530 38.487 -0.155 0.000 1.110 322 N HN 0.319 nan 8.380 nan 0.000 0.490 323 V N 6.422 126.322 119.914 -0.023 0.000 2.276 323 V HA 0.327 4.450 4.120 0.005 0.000 0.268 323 V C -1.936 174.159 176.094 0.000 0.000 1.032 323 V CA -1.354 60.953 62.300 0.011 0.000 0.810 323 V CB 0.895 32.771 31.823 0.088 0.000 1.060 323 V HN 0.553 nan 8.190 nan 0.000 0.446 331 L N -0.401 120.739 121.223 -0.138 0.000 2.127 331 L HA 0.218 4.561 4.340 0.005 0.000 0.211 331 L C 2.182 178.692 176.870 -0.600 0.000 1.089 331 L CA 1.875 56.467 54.840 -0.415 0.000 0.757 331 L CB -0.699 40.981 42.059 -0.632 0.000 0.899 331 L HN 0.452 nan 8.230 nan 0.000 0.434 332 F N -1.545 118.376 119.950 -0.049 0.000 2.704 332 F HA 0.380 4.907 4.527 0.001 0.000 0.304 332 F C 1.781 177.565 175.800 -0.028 0.000 1.094 332 F CA 0.346 58.326 58.000 -0.034 0.000 1.275 332 F CB -0.263 38.707 39.000 -0.050 0.000 1.073 332 F HN 0.057 nan 8.300 nan 0.000 0.586 333 G N 0.771 109.598 108.800 0.046 0.000 2.198 333 G HA2 -0.266 3.697 3.960 0.005 0.000 0.260 333 G HA3 -0.266 3.697 3.960 0.005 0.000 0.260 333 G C 0.958 175.805 174.900 -0.089 0.000 1.025 333 G CA 0.472 45.577 45.100 0.008 0.000 0.769 333 G HN 0.578 nan 8.290 nan 0.000 0.507 334 A N -0.517 122.165 122.820 -0.228 0.000 1.941 334 A HA 0.651 4.974 4.320 0.005 0.000 0.214 334 A C 1.273 178.549 177.584 -0.514 0.000 1.368 334 A CA 0.779 52.443 52.037 -0.621 0.000 0.651 334 A CB 0.060 18.784 19.000 -0.461 0.000 1.064 334 A HN 0.728 nan 8.150 nan 0.000 0.492 335 I N 0.242 120.546 120.570 -0.444 0.000 2.618 335 I HA 0.246 4.419 4.170 0.005 0.000 0.284 335 I C 1.359 177.307 176.117 -0.282 0.000 1.146 335 I CA 0.509 61.470 61.300 -0.565 0.000 1.425 335 I CB 0.669 38.183 38.000 -0.810 0.000 1.383 335 I HN 0.607 nan 8.210 nan 0.000 0.562 336 A N 4.400 127.147 122.820 -0.120 0.000 2.774 336 A HA -0.196 4.127 4.320 0.005 0.000 0.290 336 A C 1.005 178.547 177.584 -0.069 0.000 1.484 336 A CA 1.259 53.265 52.037 -0.051 0.000 0.863 336 A CB -2.062 16.899 19.000 -0.065 0.000 0.989 336 A HN 1.067 nan 8.150 nan 0.000 0.554 337 G N -1.212 107.518 108.800 -0.116 0.000 3.110 337 G HA2 0.468 4.430 3.960 0.005 0.000 0.207 337 G HA3 0.468 4.430 3.960 0.005 0.000 0.207 337 G C 0.691 175.565 174.900 -0.044 0.000 1.841 337 G CA 0.284 45.327 45.100 -0.095 0.000 0.751 337 G HN 1.119 nan 8.290 nan 0.000 0.771 338 F N 0.544 120.466 119.950 -0.046 0.000 2.661 338 F HA 0.466 4.996 4.527 0.004 0.000 0.298 338 F C 0.689 176.463 175.800 -0.042 0.000 1.137 338 F CA -0.548 57.417 58.000 -0.058 0.000 1.454 338 F CB -0.167 38.768 39.000 -0.107 0.000 1.103 338 F HN -0.119 nan 8.300 nan 0.000 0.577 339 I N 2.044 122.372 120.570 -0.404 0.000 2.313 339 I HA 0.132 4.304 4.170 0.005 0.000 0.286 339 I C 0.861 176.958 176.117 -0.034 0.000 1.091 339 I CA -0.221 60.981 61.300 -0.163 0.000 1.216 339 I CB 0.864 38.709 38.000 -0.258 0.000 1.434 339 I HN 0.179 nan 8.210 nan 0.000 0.487 340 E N 3.868 124.081 120.200 0.022 0.000 2.171 340 E HA -0.106 4.247 4.350 0.005 0.000 0.197 340 E C 1.051 177.671 176.600 0.032 0.000 0.997 340 E CA 0.779 57.198 56.400 0.032 0.000 0.810 340 E CB 0.271 30.000 29.700 0.048 0.000 0.738 340 E HN 0.816 nan 8.360 nan 0.000 0.467 341 G N -0.984 107.808 108.800 -0.013 0.000 2.727 341 G HA2 0.531 4.494 3.960 0.005 0.000 0.289 341 G HA3 0.531 4.494 3.960 0.005 0.000 0.289 341 G C -0.879 173.784 174.900 -0.395 0.000 1.418 341 G CA -0.309 44.756 45.100 -0.058 0.000 0.818 341 G HN 0.160 nan 8.290 nan 0.000 0.486 342 G N -1.512 107.084 108.800 -0.340 0.000 2.461 342 G HA2 0.537 4.500 3.960 0.005 0.000 0.329 342 G HA3 0.537 4.500 3.960 0.005 0.000 0.329 342 G C -1.151 173.636 174.900 -0.188 0.000 1.170 342 G CA -0.610 44.116 45.100 -0.624 0.000 0.935 342 G HN 0.402 nan 8.290 nan 0.000 0.492 343 W N 0.870 122.053 121.300 -0.195 0.000 2.329 343 W HA 0.368 5.032 4.660 0.007 0.000 0.312 343 W C 0.968 177.496 176.519 0.015 0.000 1.054 343 W CA -1.020 56.282 57.345 -0.073 0.000 1.245 343 W CB 0.843 30.271 29.460 -0.053 0.000 1.255 343 W HN 0.649 nan 8.180 nan 0.000 0.436 344 Q N 1.791 121.725 119.800 0.223 0.000 2.291 344 Q HA -0.072 4.271 4.340 0.005 0.000 0.205 344 Q C 2.091 178.203 176.000 0.186 0.000 0.970 344 Q CA 1.377 57.286 55.803 0.177 0.000 0.876 344 Q CB -0.029 28.773 28.738 0.106 0.000 0.935 344 Q HN 0.775 nan 8.270 nan 0.000 0.455 345 G N 1.176 110.079 108.800 0.172 0.000 2.448 345 G HA2 -0.167 3.796 3.960 0.005 0.000 0.219 345 G HA3 -0.167 3.796 3.960 0.005 0.000 0.219 345 G C 0.732 175.714 174.900 0.136 0.000 1.127 345 G CA -0.010 45.155 45.100 0.108 0.000 0.766 345 G HN 0.227 nan 8.290 nan 0.000 0.552 346 M N 0.799 120.542 119.600 0.239 0.000 2.146 346 M HA 0.475 4.958 4.480 0.005 0.000 0.357 346 M C 0.366 176.729 176.300 0.104 0.000 1.261 346 M CA 0.002 55.426 55.300 0.206 0.000 1.106 346 M CB 0.803 33.597 32.600 0.323 0.000 1.612 346 M HN 0.079 nan 8.290 nan 0.000 0.470 347 I N 1.713 122.283 120.570 0.001 0.000 4.624 347 I HA 0.078 4.251 4.170 0.005 0.000 0.327 347 I C 0.856 176.872 176.117 -0.168 0.000 1.295 347 I CA -0.204 61.034 61.300 -0.104 0.000 1.267 347 I CB 0.109 38.085 38.000 -0.040 0.000 1.249 347 I HN 0.553 nan 8.210 nan 0.000 0.440 348 D N 2.148 122.483 120.400 -0.107 0.000 2.144 348 D HA 0.024 4.666 4.640 0.005 0.000 0.199 348 D C 1.182 177.358 176.300 -0.206 0.000 0.984 348 D CA 1.406 55.332 54.000 -0.123 0.000 0.834 348 D CB -0.095 40.672 40.800 -0.056 0.000 0.955 348 D HN 0.436 nan 8.370 nan 0.000 0.465 349 G N -1.929 106.741 108.800 -0.218 0.000 2.570 349 G HA2 0.209 4.171 3.960 0.005 0.000 0.310 349 G HA3 0.209 4.171 3.960 0.005 0.000 0.310 349 G C -0.737 174.034 174.900 -0.216 0.000 1.266 349 G CA -0.578 44.341 45.100 -0.301 0.000 0.825 349 G HN -0.082 nan 8.290 nan 0.000 0.483 350 W N -0.215 120.882 121.300 -0.338 0.000 2.494 350 W HA 0.294 4.957 4.660 0.006 0.000 0.286 350 W C 0.260 176.450 176.519 -0.548 0.000 1.218 350 W CA 0.640 57.673 57.345 -0.520 0.000 1.313 350 W CB -0.416 28.481 29.460 -0.939 0.000 1.105 350 W HN 0.362 nan 8.180 nan 0.000 0.561 351 Y N -1.164 119.280 120.300 0.242 0.000 2.581 351 Y HA 0.760 5.312 4.550 0.003 0.000 0.345 351 Y C 0.663 176.545 175.900 -0.030 0.000 1.036 351 Y CA -0.857 57.285 58.100 0.070 0.000 1.042 351 Y CB 1.336 39.810 38.460 0.024 0.000 1.289 351 Y HN -0.122 nan 8.280 nan 0.000 0.471 352 G N -0.237 108.569 108.800 0.010 0.000 2.325 352 G HA2 0.415 4.378 3.960 0.005 0.000 0.295 352 G HA3 0.415 4.378 3.960 0.005 0.000 0.295 352 G C -2.331 172.479 174.900 -0.149 0.000 1.274 352 G CA -0.963 44.029 45.100 -0.179 0.000 0.857 352 G HN 0.464 nan 8.290 nan 0.000 0.499 365 A N 1.655 124.554 122.820 0.131 0.000 2.425 365 A HA 0.504 4.827 4.320 0.005 0.000 0.242 365 A C 0.186 177.844 177.584 0.123 0.000 1.077 365 A CA 0.409 52.504 52.037 0.096 0.000 0.781 365 A CB 0.082 19.090 19.000 0.014 0.000 1.020 365 A HN 0.908 nan 8.150 nan 0.000 0.494 366 D N 1.087 121.542 120.400 0.093 0.000 2.422 366 D HA 0.204 4.846 4.640 0.005 0.000 0.227 366 D C 1.155 177.525 176.300 0.117 0.000 1.190 366 D CA 0.066 54.157 54.000 0.151 0.000 0.905 366 D CB 0.344 41.193 40.800 0.082 0.000 1.034 366 D HN 0.493 nan 8.370 nan 0.000 0.507 367 K N 2.218 122.674 120.400 0.093 0.000 2.015 367 K HA -0.256 4.067 4.320 0.005 0.000 0.216 367 K C 1.571 178.209 176.600 0.063 0.000 1.052 367 K CA 1.363 57.676 56.287 0.044 0.000 0.937 367 K CB 0.083 32.600 32.500 0.028 0.000 0.719 367 K HN 0.532 nan 8.250 nan 0.000 0.446 368 E N 0.477 120.730 120.200 0.088 0.000 2.085 368 E HA -0.186 4.167 4.350 0.005 0.000 0.194 368 E C 2.080 178.755 176.600 0.124 0.000 0.994 368 E CA 1.666 58.122 56.400 0.092 0.000 0.801 368 E CB 0.068 29.821 29.700 0.089 0.000 0.743 368 E HN 0.337 nan 8.360 nan 0.000 0.453 369 S N -0.854 114.939 115.700 0.156 0.000 2.387 369 S HA -0.088 4.385 4.470 0.005 0.000 0.226 369 S C 2.062 176.863 174.600 0.335 0.000 1.026 369 S CA 1.401 59.731 58.200 0.216 0.000 0.972 369 S CB -0.411 62.915 63.200 0.211 0.000 0.814 369 S HN 0.153 nan 8.310 nan 0.000 0.477 370 T N 1.541 116.250 114.554 0.258 0.000 2.867 370 T HA -0.033 4.320 4.350 0.005 0.000 0.268 370 T C 1.890 176.671 174.700 0.136 0.000 1.057 370 T CA 1.543 63.738 62.100 0.158 0.000 1.136 370 T CB -0.367 68.449 68.868 -0.087 0.000 0.874 370 T HN 0.443 nan 8.240 nan 0.000 0.466 371 Q N 1.824 121.687 119.800 0.106 0.000 1.994 371 Q HA 0.032 4.375 4.340 0.005 0.000 0.198 371 Q C 2.182 178.312 176.000 0.217 0.000 0.976 371 Q CA 1.634 57.502 55.803 0.109 0.000 0.828 371 Q CB -0.307 28.467 28.738 0.060 0.000 0.894 371 Q HN 0.410 nan 8.270 nan 0.000 0.432 372 K N -0.865 119.660 120.400 0.208 0.000 2.218 372 K HA -0.151 4.172 4.320 0.005 0.000 0.205 372 K C 1.626 178.425 176.600 0.331 0.000 1.046 372 K CA 1.188 57.609 56.287 0.224 0.000 0.933 372 K CB -0.172 32.436 32.500 0.181 0.000 0.728 372 K HN 0.279 nan 8.250 nan 0.000 0.454 373 A N 0.383 123.461 122.820 0.431 0.000 1.861 373 A HA -0.054 4.268 4.320 0.005 0.000 0.212 373 A C 1.883 179.903 177.584 0.725 0.000 1.199 373 A CA 0.671 53.081 52.037 0.622 0.000 0.613 373 A CB -0.724 18.696 19.000 0.700 0.000 0.846 373 A HN 0.447 nan 8.150 nan 0.000 0.446 374 F N 1.489 121.736 119.950 0.494 0.000 2.161 374 F HA -0.232 4.300 4.527 0.008 0.000 0.300 374 F C 1.651 177.571 175.800 0.199 0.000 1.089 374 F CA 2.143 60.301 58.000 0.263 0.000 1.282 374 F CB -0.067 38.815 39.000 -0.197 0.000 1.010 374 F HN 0.237 nan 8.300 nan 0.000 0.485 375 D N 0.067 120.633 120.400 0.276 0.000 2.097 375 D HA -0.096 4.546 4.640 0.005 0.000 0.197 375 D C 2.507 178.834 176.300 0.045 0.000 0.984 375 D CA 1.466 55.543 54.000 0.130 0.000 0.826 375 D CB -1.142 39.756 40.800 0.164 0.000 0.973 375 D HN 0.421 nan 8.370 nan 0.000 0.460 376 G N 1.518 110.388 108.800 0.116 0.000 2.480 376 G HA2 -0.220 3.743 3.960 0.005 0.000 0.216 376 G HA3 -0.220 3.743 3.960 0.005 0.000 0.216 376 G C 1.562 176.415 174.900 -0.077 0.000 1.200 376 G CA 0.321 45.423 45.100 0.003 0.000 0.782 376 G HN 0.170 nan 8.290 nan 0.000 0.554 377 I N 1.540 122.117 120.570 0.011 0.000 2.423 377 I HA -0.137 4.036 4.170 0.005 0.000 0.254 377 I C 2.811 178.870 176.117 -0.097 0.000 1.151 377 I CA 1.402 62.689 61.300 -0.023 0.000 1.421 377 I CB -1.361 36.725 38.000 0.144 0.000 1.079 377 I HN 0.123 nan 8.210 nan 0.000 0.431 378 T N 1.132 115.577 114.554 -0.181 0.000 2.701 378 T HA -0.114 4.238 4.350 0.005 0.000 0.263 378 T C 1.765 176.400 174.700 -0.109 0.000 1.040 378 T CA 1.264 63.239 62.100 -0.209 0.000 1.147 378 T CB -0.167 68.529 68.868 -0.286 0.000 0.865 378 T HN 0.305 nan 8.240 nan 0.000 0.426 379 N N 1.106 119.754 118.700 -0.086 0.000 2.094 379 N HA -0.134 4.609 4.740 0.005 0.000 0.191 379 N C 1.832 177.301 175.510 -0.068 0.000 1.023 379 N CA 1.201 54.212 53.050 -0.064 0.000 0.857 379 N CB -0.278 38.175 38.487 -0.058 0.000 1.013 379 N HN 0.459 nan 8.380 nan 0.000 0.426 380 K N 1.151 121.497 120.400 -0.090 0.000 1.977 380 K HA -0.127 4.195 4.320 0.005 0.000 0.218 380 K C 1.998 178.571 176.600 -0.045 0.000 1.051 380 K CA 1.625 57.864 56.287 -0.081 0.000 0.953 380 K CB -0.266 32.170 32.500 -0.107 0.000 0.727 380 K HN -0.122 nan 8.250 nan 0.000 0.445 381 V N 2.222 122.112 119.914 -0.040 0.000 2.252 381 V HA -0.330 3.793 4.120 0.005 0.000 0.249 381 V C 2.234 178.318 176.094 -0.017 0.000 1.056 381 V CA 2.231 64.521 62.300 -0.017 0.000 1.022 381 V CB -0.850 30.964 31.823 -0.015 0.000 0.641 381 V HN 0.450 nan 8.190 nan 0.000 0.445 382 N N 0.082 118.764 118.700 -0.031 0.000 2.094 382 N HA -0.160 4.582 4.740 0.005 0.000 0.191 382 N C 2.143 177.641 175.510 -0.020 0.000 1.023 382 N CA 1.890 54.925 53.050 -0.026 0.000 0.857 382 N CB -0.469 38.000 38.487 -0.030 0.000 1.013 382 N HN 0.437 nan 8.380 nan 0.000 0.426 383 S N 0.241 115.928 115.700 -0.021 0.000 2.353 383 S HA -0.070 4.402 4.470 0.005 0.000 0.222 383 S C 2.220 176.821 174.600 0.001 0.000 1.035 383 S CA 0.867 59.059 58.200 -0.013 0.000 1.025 383 S CB -0.295 62.893 63.200 -0.019 0.000 0.902 383 S HN 0.099 nan 8.310 nan 0.000 0.440 384 V N 1.543 121.463 119.914 0.011 0.000 2.332 384 V HA -0.202 3.921 4.120 0.005 0.000 0.248 384 V C 1.986 178.093 176.094 0.021 0.000 1.055 384 V CA 1.698 64.024 62.300 0.043 0.000 1.038 384 V CB -0.566 31.297 31.823 0.066 0.000 0.651 384 V HN 0.411 nan 8.190 nan 0.000 0.450 385 I N 0.194 120.761 120.570 -0.005 0.000 2.235 385 I HA -0.164 4.009 4.170 0.005 0.000 0.241 385 I C 2.506 178.586 176.117 -0.062 0.000 1.085 385 I CA 1.627 62.902 61.300 -0.042 0.000 1.378 385 I CB -0.284 37.698 38.000 -0.030 0.000 1.076 385 I HN 0.453 nan 8.210 nan 0.000 0.415 386 E N 0.252 120.429 120.200 -0.039 0.000 2.489 386 E HA -0.060 4.293 4.350 0.005 0.000 0.193 386 E C 1.351 177.932 176.600 -0.033 0.000 1.057 386 E CA 0.207 56.583 56.400 -0.040 0.000 0.866 386 E CB 0.055 29.738 29.700 -0.028 0.000 0.916 386 E HN 0.261 nan 8.360 nan 0.000 0.500 387 K N 0.592 120.978 120.400 -0.023 0.000 2.426 387 K HA 0.106 4.429 4.320 0.005 0.000 0.193 387 K C 0.653 177.246 176.600 -0.012 0.000 1.028 387 K CA -0.021 56.262 56.287 -0.006 0.000 1.047 387 K CB -0.085 32.424 32.500 0.015 0.000 0.821 387 K HN 0.228 nan 8.250 nan 0.000 0.513 388 M N 2.497 122.062 119.600 -0.058 0.000 2.251 388 M HA 0.031 4.514 4.480 0.005 0.000 0.346 388 M C -0.328 175.914 176.300 -0.096 0.000 1.499 388 M CA -0.466 54.769 55.300 -0.109 0.000 1.128 388 M CB -0.047 32.396 32.600 -0.262 0.000 1.809 388 M HN -0.153 nan 8.290 nan 0.000 0.464 389 N N 2.998 121.668 118.700 -0.050 0.000 2.497 389 N HA 0.242 4.985 4.740 0.005 0.000 0.271 389 N C -1.380 174.080 175.510 -0.084 0.000 1.142 389 N CA 0.208 53.234 53.050 -0.040 0.000 0.965 389 N CB 0.670 39.162 38.487 0.009 0.000 1.077 389 N HN 0.706 nan 8.380 nan 0.000 0.462 390 T N 2.881 117.390 114.554 -0.075 0.000 2.965 390 T HA 0.322 4.675 4.350 0.005 0.000 0.306 390 T C -0.782 173.893 174.700 -0.041 0.000 0.991 390 T CA -0.702 61.343 62.100 -0.091 0.000 1.001 390 T CB 0.224 69.022 68.868 -0.116 0.000 0.984 390 T HN 0.617 nan 8.240 nan 0.000 0.446 391 Q N 3.624 123.409 119.800 -0.026 0.000 2.699 391 Q HA 0.603 4.946 4.340 0.005 0.000 0.240 391 Q C -0.950 175.089 176.000 0.065 0.000 1.033 391 Q CA -1.147 54.676 55.803 0.033 0.000 0.938 391 Q CB 1.513 30.278 28.738 0.045 0.000 1.312 391 Q HN 0.648 nan 8.270 nan 0.000 0.507 392 F N -0.035 119.889 119.950 -0.044 0.000 2.404 392 F HA 0.587 5.116 4.527 0.004 0.000 0.354 392 F C -0.437 175.339 175.800 -0.039 0.000 1.122 392 F CA -0.007 57.964 58.000 -0.048 0.000 1.080 392 F CB 0.839 39.813 39.000 -0.043 0.000 1.131 392 F HN 0.803 nan 8.300 nan 0.000 0.471 393 E N 3.058 123.057 120.200 -0.336 0.000 2.433 393 E HA 0.744 5.097 4.350 0.005 0.000 0.273 393 E C -0.789 175.604 176.600 -0.346 0.000 0.950 393 E CA -0.255 56.048 56.400 -0.161 0.000 0.796 393 E CB 1.407 31.066 29.700 -0.069 0.000 1.330 393 E HN 0.847 nan 8.360 nan 0.000 0.455 394 A N -0.892 121.853 122.820 -0.125 0.000 2.070 394 A HA 0.502 4.824 4.320 0.005 0.000 0.202 394 A C 1.767 179.296 177.584 -0.092 0.000 1.277 394 A CA 1.755 53.719 52.037 -0.123 0.000 0.872 394 A CB -0.338 18.655 19.000 -0.012 0.000 0.933 394 A HN 1.637 nan 8.150 nan 0.000 0.475 395 V N -0.759 119.134 119.914 -0.035 0.000 0.654 395 V HA -0.329 3.794 4.120 0.005 0.000 0.092 395 V C 1.577 177.675 176.094 0.008 0.000 1.273 395 V CA 1.538 63.832 62.300 -0.009 0.000 3.214 395 V CB -2.299 29.498 31.823 -0.044 0.000 0.444 395 V HN 1.316 nan 8.190 nan 0.000 0.438 396 G N 2.119 110.906 108.800 -0.022 0.000 2.224 396 G HA2 0.318 4.281 3.960 0.005 0.000 0.239 396 G HA3 0.318 4.281 3.960 0.005 0.000 0.239 396 G C -0.435 174.465 174.900 -0.000 0.000 1.240 396 G CA 1.078 46.174 45.100 -0.006 0.000 0.896 396 G HN 0.789 nan 8.290 nan 0.000 0.496 397 K N 0.608 121.018 120.400 0.016 0.000 2.466 397 K HA 0.414 4.736 4.320 0.005 0.000 0.260 397 K C -0.803 175.726 176.600 -0.119 0.000 1.011 397 K CA -0.813 55.441 56.287 -0.055 0.000 0.871 397 K CB 1.988 34.460 32.500 -0.046 0.000 1.404 397 K HN 0.453 nan 8.250 nan 0.000 0.450 398 E N 1.607 121.600 120.200 -0.344 0.000 2.176 398 E HA 0.404 4.757 4.350 0.005 0.000 0.267 398 E C -1.204 175.065 176.600 -0.551 0.000 0.893 398 E CA -0.445 55.778 56.400 -0.294 0.000 0.761 398 E CB 1.359 30.930 29.700 -0.215 0.000 1.133 398 E HN 0.292 nan 8.360 nan 0.000 0.409 399 F N 0.359 120.324 119.950 0.024 0.000 2.591 399 F HA 0.168 4.697 4.527 0.004 0.000 0.309 399 F C 0.904 176.731 175.800 0.046 0.000 1.098 399 F CA -0.757 57.263 58.000 0.032 0.000 0.937 399 F CB 1.733 40.749 39.000 0.027 0.000 1.250 399 F HN 0.351 nan 8.300 nan 0.000 0.447 400 S N 1.075 116.934 115.700 0.265 0.000 2.596 400 S HA 0.222 4.695 4.470 0.005 0.000 0.262 400 S C 0.718 175.406 174.600 0.147 0.000 1.218 400 S CA -0.291 58.018 58.200 0.181 0.000 0.998 400 S CB 0.414 63.714 63.200 0.166 0.000 1.060 400 S HN 0.610 nan 8.310 nan 0.000 0.552 401 N N -0.058 118.708 118.700 0.110 0.000 2.415 401 N HA 0.206 4.949 4.740 0.005 0.000 0.176 401 N C 0.959 176.506 175.510 0.061 0.000 1.042 401 N CA 0.453 53.550 53.050 0.078 0.000 0.902 401 N CB -0.516 38.010 38.487 0.065 0.000 0.986 401 N HN 0.505 nan 8.380 nan 0.000 0.447 402 L N 0.738 122.004 121.223 0.071 0.000 2.688 402 L HA 0.185 4.528 4.340 0.005 0.000 0.234 402 L C 0.247 177.147 176.870 0.051 0.000 1.192 402 L CA 0.352 55.224 54.840 0.054 0.000 0.984 402 L CB 0.080 42.174 42.059 0.058 0.000 1.232 402 L HN -0.004 nan 8.230 nan 0.000 0.465 403 E N -0.675 119.559 120.200 0.057 0.000 2.812 403 E HA 0.120 4.473 4.350 0.005 0.000 0.211 403 E C 1.205 177.753 176.600 -0.086 0.000 0.986 403 E CA -0.224 56.190 56.400 0.024 0.000 1.119 403 E CB 0.622 30.420 29.700 0.162 0.000 1.046 403 E HN 0.272 nan 8.360 nan 0.000 0.474 404 R N 0.642 121.112 120.500 -0.050 0.000 2.159 404 R HA -0.095 4.248 4.340 0.005 0.000 0.237 404 R C 1.966 178.185 176.300 -0.135 0.000 1.131 404 R CA 1.233 57.288 56.100 -0.076 0.000 0.982 404 R CB 0.020 30.301 30.300 -0.031 0.000 0.868 404 R HN 0.091 nan 8.270 nan 0.000 0.453 405 R N -0.256 120.165 120.500 -0.131 0.000 2.062 405 R HA -0.046 4.296 4.340 0.005 0.000 0.226 405 R C 2.110 178.274 176.300 -0.227 0.000 1.125 405 R CA 0.613 56.631 56.100 -0.137 0.000 0.966 405 R CB -0.358 29.890 30.300 -0.086 0.000 0.861 405 R HN 0.050 nan 8.270 nan 0.000 0.433 406 L N 1.927 122.966 121.223 -0.306 0.000 1.989 406 L HA -0.213 4.129 4.340 0.005 0.000 0.211 406 L C 2.212 178.536 176.870 -0.910 0.000 1.071 406 L CA 1.852 56.398 54.840 -0.490 0.000 0.749 406 L CB -0.869 40.925 42.059 -0.443 0.000 0.890 406 L HN 0.223 nan 8.230 nan 0.000 0.431 407 E N -0.808 118.679 120.200 -1.188 0.000 2.070 407 E HA -0.304 4.049 4.350 0.005 0.000 0.197 407 E C 2.104 178.504 176.600 -0.333 0.000 1.004 407 E CA 1.676 57.558 56.400 -0.863 0.000 0.805 407 E CB -0.300 29.178 29.700 -0.370 0.000 0.744 407 E HN 0.620 nan 8.360 nan 0.000 0.451 408 N N 0.378 118.935 118.700 -0.238 0.000 2.244 408 N HA -0.160 4.583 4.740 0.005 0.000 0.183 408 N C 2.231 177.678 175.510 -0.105 0.000 1.016 408 N CA 0.567 53.541 53.050 -0.126 0.000 0.866 408 N CB -0.080 38.349 38.487 -0.096 0.000 0.980 408 N HN 0.282 nan 8.380 nan 0.000 0.430 409 L N 1.084 122.225 121.223 -0.137 0.000 2.046 409 L HA -0.200 4.143 4.340 0.005 0.000 0.208 409 L C 2.204 179.046 176.870 -0.046 0.000 1.077 409 L CA 1.445 56.233 54.840 -0.087 0.000 0.747 409 L CB -0.503 41.502 42.059 -0.091 0.000 0.896 409 L HN 0.262 nan 8.230 nan 0.000 0.432 410 N N 0.182 118.853 118.700 -0.049 0.000 2.084 410 N HA -0.292 4.451 4.740 0.005 0.000 0.190 410 N C 1.943 177.485 175.510 0.053 0.000 1.030 410 N CA 1.697 54.780 53.050 0.055 0.000 0.849 410 N CB -0.142 38.444 38.487 0.165 0.000 1.012 410 N HN 0.174 nan 8.380 nan 0.000 0.423 411 K N 0.607 121.018 120.400 0.018 0.000 2.057 411 K HA -0.224 4.098 4.320 0.005 0.000 0.207 411 K C 1.957 178.563 176.600 0.010 0.000 1.049 411 K CA 1.400 57.701 56.287 0.024 0.000 0.931 411 K CB -0.197 32.307 32.500 0.007 0.000 0.714 411 K HN 0.082 nan 8.250 nan 0.000 0.440 412 K N 1.025 121.414 120.400 -0.017 0.000 2.063 412 K HA -0.150 4.173 4.320 0.005 0.000 0.208 412 K C 2.136 178.705 176.600 -0.052 0.000 1.048 412 K CA 1.689 57.955 56.287 -0.036 0.000 0.928 412 K CB -0.194 32.276 32.500 -0.049 0.000 0.713 412 K HN 0.203 nan 8.250 nan 0.000 0.442 413 M N -0.043 119.536 119.600 -0.034 0.000 2.123 413 M HA -0.137 4.345 4.480 0.005 0.000 0.263 413 M C 1.715 178.025 176.300 0.017 0.000 1.069 413 M CA 1.841 57.105 55.300 -0.059 0.000 1.133 413 M CB -0.105 32.508 32.600 0.022 0.000 1.356 413 M HN 0.130 nan 8.290 nan 0.000 0.415 414 E N 0.989 121.258 120.200 0.115 0.000 2.077 414 E HA -0.194 4.159 4.350 0.005 0.000 0.193 414 E C 1.457 178.164 176.600 0.177 0.000 0.989 414 E CA 1.729 58.248 56.400 0.199 0.000 0.800 414 E CB -0.195 29.598 29.700 0.155 0.000 0.746 414 E HN 0.493 nan 8.360 nan 0.000 0.452 415 D N -0.810 119.645 120.400 0.092 0.000 2.092 415 D HA -0.123 4.519 4.640 0.005 0.000 0.193 415 D C 1.881 178.207 176.300 0.043 0.000 0.994 415 D CA 1.510 55.554 54.000 0.072 0.000 0.828 415 D CB -0.873 39.942 40.800 0.026 0.000 0.963 415 D HN 0.344 nan 8.370 nan 0.000 0.450 416 G N -0.032 108.735 108.800 -0.056 0.000 2.513 416 G HA2 -0.298 3.665 3.960 0.005 0.000 0.219 416 G HA3 -0.298 3.665 3.960 0.005 0.000 0.219 416 G C 1.614 176.443 174.900 -0.119 0.000 1.160 416 G CA 0.588 45.589 45.100 -0.165 0.000 0.767 416 G HN 0.278 nan 8.290 nan 0.000 0.571 417 F N -0.091 119.916 119.950 0.094 0.000 2.186 417 F HA 0.028 4.554 4.527 -0.002 0.000 0.299 417 F C 2.478 178.429 175.800 0.252 0.000 1.090 417 F CA 0.521 58.618 58.000 0.161 0.000 1.307 417 F CB -0.225 38.936 39.000 0.267 0.000 1.019 417 F HN 0.144 nan 8.300 nan 0.000 0.489 418 L N 0.555 122.008 121.223 0.382 0.000 1.989 418 L HA -0.266 4.077 4.340 0.005 0.000 0.211 418 L C 1.891 178.885 176.870 0.207 0.000 1.071 418 L CA 2.012 57.032 54.840 0.300 0.000 0.749 418 L CB -0.837 41.361 42.059 0.231 0.000 0.890 418 L HN -0.025 nan 8.230 nan 0.000 0.431 419 D N -0.786 119.689 120.400 0.125 0.000 2.104 419 D HA -0.183 4.460 4.640 0.005 0.000 0.194 419 D C 2.365 178.716 176.300 0.085 0.000 0.994 419 D CA 1.714 55.755 54.000 0.068 0.000 0.830 419 D CB -0.535 40.265 40.800 0.000 0.000 0.959 419 D HN 0.293 nan 8.370 nan 0.000 0.452 420 V N -0.020 119.928 119.914 0.057 0.000 2.255 420 V HA -0.238 3.885 4.120 0.005 0.000 0.247 420 V C 2.182 178.281 176.094 0.008 0.000 1.051 420 V CA 1.627 63.917 62.300 -0.018 0.000 1.018 420 V CB -0.590 31.160 31.823 -0.122 0.000 0.641 420 V HN 0.300 nan 8.190 nan 0.000 0.445 421 W N -0.086 121.317 121.300 0.171 0.000 2.388 421 W HA -0.142 4.525 4.660 0.012 0.000 0.294 421 W C 2.640 179.171 176.519 0.020 0.000 1.212 421 W CA 1.452 58.887 57.345 0.151 0.000 1.271 421 W CB -0.663 28.924 29.460 0.211 0.000 1.126 421 W HN 0.141 nan 8.180 nan 0.000 0.535 422 T N -0.492 114.194 114.554 0.221 0.000 2.701 422 T HA -0.310 4.043 4.350 0.005 0.000 0.263 422 T C 1.361 176.083 174.700 0.037 0.000 1.040 422 T CA 1.573 63.704 62.100 0.051 0.000 1.147 422 T CB -0.949 67.938 68.868 0.031 0.000 0.865 422 T HN 0.117 nan 8.240 nan 0.000 0.426 423 Y N 2.756 123.039 120.300 -0.028 0.000 2.151 423 Y HA -0.239 4.309 4.550 -0.004 0.000 0.284 423 Y C 2.159 178.030 175.900 -0.049 0.000 1.166 423 Y CA 1.429 59.502 58.100 -0.045 0.000 1.163 423 Y CB -0.510 37.924 38.460 -0.043 0.000 0.974 423 Y HN 0.141 nan 8.280 nan 0.000 0.511 424 N N 0.040 118.743 118.700 0.004 0.000 2.080 424 N HA -0.131 4.612 4.740 0.005 0.000 0.189 424 N C 2.061 177.502 175.510 -0.116 0.000 1.036 424 N CA 1.711 54.726 53.050 -0.058 0.000 0.846 424 N CB -1.038 37.473 38.487 0.040 0.000 1.015 424 N HN 0.447 nan 8.380 nan 0.000 0.423 425 A N 1.570 124.291 122.820 -0.166 0.000 1.908 425 A HA -0.168 4.154 4.320 0.005 0.000 0.218 425 A C 2.048 179.442 177.584 -0.316 0.000 1.181 425 A CA 1.358 53.133 52.037 -0.437 0.000 0.627 425 A CB -0.467 17.786 19.000 -1.245 0.000 0.818 425 A HN 0.159 nan 8.150 nan 0.000 0.445 426 E N -0.308 119.729 120.200 -0.272 0.000 2.021 426 E HA -0.214 4.139 4.350 0.005 0.000 0.200 426 E C 1.972 178.442 176.600 -0.216 0.000 1.015 426 E CA 1.342 57.609 56.400 -0.222 0.000 0.824 426 E CB -0.604 28.979 29.700 -0.197 0.000 0.762 426 E HN 0.446 nan 8.360 nan 0.000 0.454 427 L N 0.647 121.694 121.223 -0.293 0.000 2.083 427 L HA -0.161 4.182 4.340 0.005 0.000 0.209 427 L C 2.468 179.241 176.870 -0.162 0.000 1.083 427 L CA 0.905 55.585 54.840 -0.266 0.000 0.752 427 L CB -0.978 40.837 42.059 -0.406 0.000 0.899 427 L HN 0.162 nan 8.230 nan 0.000 0.433 428 L N -0.992 120.151 121.223 -0.133 0.000 1.970 428 L HA -0.207 4.136 4.340 0.005 0.000 0.212 428 L C 2.491 179.328 176.870 -0.055 0.000 1.071 428 L CA 1.757 56.561 54.840 -0.061 0.000 0.751 428 L CB -0.826 41.231 42.059 -0.002 0.000 0.889 428 L HN 0.039 nan 8.230 nan 0.000 0.432 429 V N -0.208 119.664 119.914 -0.071 0.000 2.252 429 V HA -0.372 3.751 4.120 0.005 0.000 0.249 429 V C 2.671 178.732 176.094 -0.056 0.000 1.056 429 V CA 2.327 64.594 62.300 -0.055 0.000 1.022 429 V CB -0.661 31.119 31.823 -0.070 0.000 0.641 429 V HN 0.494 nan 8.190 nan 0.000 0.445 430 L N -1.291 119.886 121.223 -0.078 0.000 1.989 430 L HA -0.274 4.069 4.340 0.005 0.000 0.211 430 L C 2.566 179.402 176.870 -0.056 0.000 1.071 430 L CA 2.119 56.918 54.840 -0.070 0.000 0.749 430 L CB -0.396 41.609 42.059 -0.089 0.000 0.890 430 L HN 0.347 nan 8.230 nan 0.000 0.431 431 M N -1.353 118.210 119.600 -0.062 0.000 2.099 431 M HA -0.165 4.318 4.480 0.005 0.000 0.262 431 M C 2.076 178.356 176.300 -0.034 0.000 1.067 431 M CA 1.362 56.634 55.300 -0.047 0.000 1.124 431 M CB -0.438 32.132 32.600 -0.050 0.000 1.353 431 M HN 0.107 nan 8.290 nan 0.000 0.410 432 E N 0.538 120.719 120.200 -0.033 0.000 2.333 432 E HA -0.110 4.243 4.350 0.005 0.000 0.198 432 E C 1.458 178.045 176.600 -0.021 0.000 1.007 432 E CA 0.860 57.244 56.400 -0.027 0.000 0.845 432 E CB -0.367 29.320 29.700 -0.022 0.000 0.766 432 E HN 0.461 nan 8.360 nan 0.000 0.507 433 N N 0.830 119.519 118.700 -0.019 0.000 2.290 433 N HA -0.120 4.623 4.740 0.005 0.000 0.179 433 N C 1.685 177.193 175.510 -0.005 0.000 1.016 433 N CA 1.104 54.148 53.050 -0.010 0.000 0.871 433 N CB -0.092 38.386 38.487 -0.015 0.000 0.987 433 N HN 0.438 nan 8.380 nan 0.000 0.431 434 E N 0.785 120.977 120.200 -0.012 0.000 2.153 434 E HA -0.110 4.243 4.350 0.005 0.000 0.194 434 E C 1.605 178.213 176.600 0.013 0.000 0.988 434 E CA 0.822 57.218 56.400 -0.007 0.000 0.811 434 E CB 0.017 29.707 29.700 -0.017 0.000 0.746 434 E HN 0.075 nan 8.360 nan 0.000 0.466 435 R N 0.570 121.075 120.500 0.009 0.000 2.066 435 R HA -0.037 4.306 4.340 0.005 0.000 0.232 435 R C 2.418 178.745 176.300 0.045 0.000 1.131 435 R CA 1.817 57.930 56.100 0.022 0.000 0.955 435 R CB -1.072 29.220 30.300 -0.013 0.000 0.851 435 R HN 0.300 nan 8.270 nan 0.000 0.432 436 T N 2.628 117.196 114.554 0.023 0.000 2.652 436 T HA -0.073 4.280 4.350 0.005 0.000 0.267 436 T C 2.097 176.866 174.700 0.114 0.000 1.039 436 T CA 1.168 63.294 62.100 0.044 0.000 1.153 436 T CB -0.269 68.620 68.868 0.034 0.000 0.863 436 T HN 0.112 nan 8.240 nan 0.000 0.428 437 L N 1.031 122.312 121.223 0.096 0.000 1.970 437 L HA -0.175 4.167 4.340 0.005 0.000 0.212 437 L C 2.582 179.504 176.870 0.086 0.000 1.071 437 L CA 1.542 56.435 54.840 0.088 0.000 0.751 437 L CB -0.901 41.167 42.059 0.015 0.000 0.889 437 L HN 0.184 nan 8.230 nan 0.000 0.432 438 D N -0.114 120.346 120.400 0.100 0.000 2.149 438 D HA -0.247 4.395 4.640 0.005 0.000 0.194 438 D C 1.859 178.267 176.300 0.181 0.000 1.001 438 D CA 1.328 55.437 54.000 0.180 0.000 0.849 438 D CB -0.364 40.561 40.800 0.209 0.000 0.939 438 D HN 0.188 nan 8.370 nan 0.000 0.449 439 F N 1.929 121.852 119.950 -0.045 0.000 2.025 439 F HA -0.289 4.244 4.527 0.011 0.000 0.297 439 F C 2.494 178.155 175.800 -0.231 0.000 1.132 439 F CA 1.777 59.676 58.000 -0.170 0.000 1.191 439 F CB -0.677 38.183 39.000 -0.233 0.000 0.963 439 F HN 0.091 nan 8.300 nan 0.000 0.481 440 H N -0.377 118.546 119.070 -0.244 0.000 2.289 440 H HA -0.222 4.338 4.556 0.006 0.000 0.294 440 H C 2.071 177.146 175.328 -0.423 0.000 1.095 440 H CA 2.045 57.876 56.048 -0.361 0.000 1.256 440 H CB -1.041 28.570 29.762 -0.251 0.000 1.359 440 H HN 0.359 nan 8.280 nan 0.000 0.487 441 D N 0.094 120.395 120.400 -0.164 0.000 2.126 441 D HA -0.177 4.466 4.640 0.005 0.000 0.190 441 D C 2.492 178.620 176.300 -0.286 0.000 1.001 441 D CA 2.030 55.912 54.000 -0.197 0.000 0.841 441 D CB -0.209 40.586 40.800 -0.009 0.000 0.949 441 D HN 0.223 nan 8.370 nan 0.000 0.446 442 S N -0.458 114.978 115.700 -0.440 0.000 2.351 442 S HA -0.238 4.235 4.470 0.005 0.000 0.220 442 S C 1.925 176.158 174.600 -0.612 0.000 1.035 442 S CA 1.708 59.387 58.200 -0.869 0.000 1.031 442 S CB -0.580 61.877 63.200 -1.238 0.000 0.928 442 S HN 0.270 nan 8.310 nan 0.000 0.433 443 N N 1.324 119.620 118.700 -0.674 0.000 2.049 443 N HA -0.126 4.617 4.740 0.005 0.000 0.198 443 N C 1.841 176.950 175.510 -0.669 0.000 1.030 443 N CA 1.701 54.325 53.050 -0.711 0.000 0.870 443 N CB -1.330 36.580 38.487 -0.962 0.000 1.045 443 N HN 0.351 nan 8.380 nan 0.000 0.434 444 V N 1.426 120.908 119.914 -0.720 0.000 2.219 444 V HA -0.291 3.832 4.120 0.005 0.000 0.248 444 V C 2.416 178.390 176.094 -0.199 0.000 1.053 444 V CA 2.144 64.180 62.300 -0.439 0.000 1.009 444 V CB -0.658 30.962 31.823 -0.337 0.000 0.636 444 V HN 0.356 nan 8.190 nan 0.000 0.445 445 K N 0.767 121.058 120.400 -0.182 0.000 2.173 445 K HA -0.235 4.088 4.320 0.005 0.000 0.207 445 K C 1.766 178.395 176.600 0.049 0.000 1.046 445 K CA 2.102 58.390 56.287 0.001 0.000 0.929 445 K CB -0.421 32.090 32.500 0.018 0.000 0.720 445 K HN 0.481 nan 8.250 nan 0.000 0.453 446 N N 0.155 118.797 118.700 -0.097 0.000 2.216 446 N HA -0.105 4.638 4.740 0.005 0.000 0.183 446 N C 1.534 177.042 175.510 -0.004 0.000 1.017 446 N CA 1.033 54.047 53.050 -0.059 0.000 0.861 446 N CB -0.228 38.175 38.487 -0.139 0.000 0.986 446 N HN 0.175 nan 8.380 nan 0.000 0.428 447 L N 0.335 121.534 121.223 -0.040 0.000 2.046 447 L HA -0.128 4.215 4.340 0.005 0.000 0.208 447 L C 2.158 179.098 176.870 0.117 0.000 1.077 447 L CA 1.466 56.314 54.840 0.013 0.000 0.747 447 L CB -0.897 41.121 42.059 -0.069 0.000 0.896 447 L HN 0.140 nan 8.230 nan 0.000 0.432 448 Y N 0.224 120.556 120.300 0.053 0.000 2.145 448 Y HA -0.281 4.272 4.550 0.004 0.000 0.286 448 Y C 2.240 178.212 175.900 0.121 0.000 1.145 448 Y CA 2.154 60.339 58.100 0.142 0.000 1.148 448 Y CB -0.239 38.375 38.460 0.257 0.000 0.981 448 Y HN 0.278 nan 8.280 nan 0.000 0.507 449 D N 0.021 120.565 120.400 0.239 0.000 2.178 449 D HA -0.167 4.476 4.640 0.005 0.000 0.201 449 D C 2.011 178.327 176.300 0.027 0.000 0.980 449 D CA 1.220 55.293 54.000 0.122 0.000 0.842 449 D CB -0.249 40.637 40.800 0.143 0.000 0.948 449 D HN 0.367 nan 8.370 nan 0.000 0.472 450 K N 0.268 120.691 120.400 0.037 0.000 2.148 450 K HA -0.068 4.255 4.320 0.005 0.000 0.204 450 K C 1.725 178.334 176.600 0.015 0.000 1.050 450 K CA 0.613 56.920 56.287 0.032 0.000 0.942 450 K CB 0.219 32.751 32.500 0.054 0.000 0.724 450 K HN -0.043 nan 8.250 nan 0.000 0.446 451 V N 0.899 120.810 119.914 -0.006 0.000 2.331 451 V HA -0.128 3.995 4.120 0.005 0.000 0.242 451 V C 2.428 178.461 176.094 -0.102 0.000 1.034 451 V CA 1.619 63.897 62.300 -0.035 0.000 1.027 451 V CB -0.460 31.359 31.823 -0.007 0.000 0.667 451 V HN 0.375 nan 8.190 nan 0.000 0.457 452 R N -0.107 120.272 120.500 -0.202 0.000 2.117 452 R HA -0.200 4.143 4.340 0.005 0.000 0.243 452 R C 2.205 178.461 176.300 -0.072 0.000 1.143 452 R CA 1.982 57.976 56.100 -0.177 0.000 0.968 452 R CB -0.245 29.927 30.300 -0.213 0.000 0.863 452 R HN 0.420 nan 8.270 nan 0.000 0.444 453 M N -0.099 119.476 119.600 -0.043 0.000 2.254 453 M HA -0.140 4.343 4.480 0.005 0.000 0.265 453 M C 2.238 178.529 176.300 -0.015 0.000 1.066 453 M CA 1.491 56.782 55.300 -0.015 0.000 1.123 453 M CB -0.071 32.529 32.600 0.001 0.000 1.388 453 M HN 0.285 nan 8.290 nan 0.000 0.425 454 Q N 0.476 120.264 119.800 -0.020 0.000 1.969 454 Q HA -0.072 4.270 4.340 0.005 0.000 0.198 454 Q C 2.155 178.142 176.000 -0.022 0.000 0.978 454 Q CA 1.200 56.993 55.803 -0.017 0.000 0.830 454 Q CB -0.167 28.561 28.738 -0.017 0.000 0.896 454 Q HN 0.494 nan 8.270 nan 0.000 0.431 455 L N 0.186 121.390 121.223 -0.031 0.000 2.043 455 L HA -0.254 4.089 4.340 0.005 0.000 0.212 455 L C 1.466 178.323 176.870 -0.022 0.000 1.075 455 L CA 1.035 55.858 54.840 -0.029 0.000 0.752 455 L CB -0.580 41.456 42.059 -0.038 0.000 0.891 455 L HN 0.343 nan 8.230 nan 0.000 0.432 456 R N -0.469 120.017 120.500 -0.023 0.000 3.896 456 R HA -0.363 3.980 4.340 0.005 0.000 0.391 456 R C 1.370 177.664 176.300 -0.010 0.000 0.244 456 R CA 2.257 58.349 56.100 -0.014 0.000 1.261 456 R CB -1.487 28.807 30.300 -0.009 0.000 0.966 456 R HN 0.267 nan 8.270 nan 0.000 0.576 457 D N 0.420 120.816 120.400 -0.007 0.000 2.289 457 D HA 0.033 4.676 4.640 0.005 0.000 0.207 457 D C 1.058 177.356 176.300 -0.004 0.000 0.966 457 D CA 1.245 55.243 54.000 -0.004 0.000 0.868 457 D CB -0.143 40.655 40.800 -0.003 0.000 0.943 457 D HN 0.416 nan 8.370 nan 0.000 0.514 458 N N -0.440 118.256 118.700 -0.007 0.000 2.383 458 N HA 0.076 4.819 4.740 0.005 0.000 0.192 458 N C -0.558 174.949 175.510 -0.005 0.000 1.141 458 N CA -0.139 52.907 53.050 -0.006 0.000 0.851 458 N CB 1.124 39.606 38.487 -0.008 0.000 0.976 458 N HN 0.024 nan 8.380 nan 0.000 0.465 459 V N -2.494 117.418 119.914 -0.004 0.000 2.888 459 V HA 0.379 4.502 4.120 0.005 0.000 0.309 459 V C -0.555 175.543 176.094 0.006 0.000 1.114 459 V CA -1.376 60.924 62.300 0.001 0.000 0.940 459 V CB 2.149 33.970 31.823 -0.003 0.000 1.021 459 V HN -0.082 nan 8.190 nan 0.000 0.426 460 K N 2.003 122.411 120.400 0.013 0.000 2.298 460 K HA 0.272 4.595 4.320 0.005 0.000 0.280 460 K C -0.062 176.556 176.600 0.029 0.000 1.032 460 K CA -0.152 56.146 56.287 0.019 0.000 0.958 460 K CB 0.903 33.416 32.500 0.020 0.000 0.978 460 K HN 0.979 nan 8.250 nan 0.000 0.472 461 E N 5.853 126.072 120.200 0.032 0.000 1.936 461 E HA 0.098 4.451 4.350 0.005 0.000 0.267 461 E C -0.044 176.594 176.600 0.062 0.000 1.076 461 E CA -0.369 56.063 56.400 0.052 0.000 0.870 461 E CB 0.328 30.055 29.700 0.045 0.000 1.093 461 E HN 0.524 nan 8.360 nan 0.000 0.411 462 L N 0.000 121.273 121.223 0.083 0.000 2.949 462 L HA 0.000 4.343 4.340 0.005 0.000 0.249 462 L CA 0.000 54.887 54.840 0.079 0.000 0.813 462 L CB 0.000 42.117 42.059 0.096 0.000 0.961 462 L HN 0.000 nan 8.230 nan 0.000 0.502