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 2wr7_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 IDGWYGYHHS DATA SEQUENCE NDQGSGYAAD KESTQKAFDG ITNKVNSVIE KMNTQFEAVG KEFSNLERRL DATA SEQUENCE ENLNKKMEDG FLDVWTYNAE LLVLMENERT LDFHDSNVKN LYDKVRMQLR DATA SEQUENCE DNVKELGNGc FEFYHKcDDE cM 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 0.000 176.360 176.117 0.405 0.000 1.063 7 I CA 0.000 61.577 61.300 0.461 0.000 1.566 7 I CB 0.000 38.299 38.000 0.499 0.000 1.214 8 c N 6.683 125.551 118.600 0.447 0.000 2.366 8 c HA 0.704 5.273 4.570 -0.002 0.000 0.345 8 c C -0.211 174.277 174.090 0.662 0.000 1.209 8 c CA -0.312 56.302 56.329 0.475 0.000 2.050 8 c CB 0.973 43.771 42.510 0.481 0.000 2.359 8 c HN 0.446 nan 8.230 nan 0.000 0.527 9 I N 2.344 123.198 120.570 0.473 0.000 2.378 9 I HA 0.728 4.897 4.170 -0.002 0.000 0.291 9 I C 0.622 176.649 176.117 -0.149 0.000 0.992 9 I CA 0.695 62.171 61.300 0.294 0.000 1.154 9 I CB 1.313 39.489 38.000 0.294 0.000 1.315 9 I HN 0.855 nan 8.210 nan 0.000 0.448 10 G N 4.682 113.104 108.800 -0.629 0.000 2.663 10 G HA2 0.679 4.638 3.960 -0.002 0.000 0.299 10 G HA3 0.679 4.638 3.960 -0.002 0.000 0.299 10 G C -1.979 172.475 174.900 -0.745 0.000 1.372 10 G CA -0.525 43.672 45.100 -1.504 0.000 0.781 10 G HN 0.418 nan 8.290 nan 0.000 0.491 11 Y N -1.900 118.007 120.300 -0.654 0.000 2.581 11 Y HA 0.769 5.320 4.550 0.002 0.000 0.345 11 Y C -0.153 175.699 175.900 -0.081 0.000 1.036 11 Y CA -1.584 56.417 58.100 -0.164 0.000 1.042 11 Y CB 0.898 39.311 38.460 -0.078 0.000 1.289 11 Y HN 0.845 nan 8.280 nan 0.000 0.471 12 H N 1.300 120.487 119.070 0.195 0.000 2.771 12 H HA 0.674 5.229 4.556 -0.002 0.000 0.364 12 H C -1.039 174.373 175.328 0.140 0.000 1.133 12 H CA 0.437 56.582 56.048 0.161 0.000 1.423 12 H CB 0.760 30.672 29.762 0.251 0.000 1.425 12 H HN 1.041 nan 8.280 nan 0.000 0.606 13 A N 4.252 126.666 122.820 -0.677 0.000 2.547 13 A HA 0.476 4.795 4.320 -0.002 0.000 0.297 13 A C -1.210 176.033 177.584 -0.567 0.000 1.056 13 A CA -0.535 51.231 52.037 -0.452 0.000 0.688 13 A CB 1.321 20.206 19.000 -0.191 0.000 1.282 13 A HN 1.021 nan 8.150 nan 0.000 0.400 14 N N -0.115 118.396 118.700 -0.315 0.000 3.278 14 N HA 0.336 5.075 4.740 -0.002 0.000 0.307 14 N C -0.169 175.287 175.510 -0.089 0.000 1.551 14 N CA -0.266 52.681 53.050 -0.172 0.000 0.794 14 N CB 0.238 38.694 38.487 -0.050 0.000 1.770 14 N HN 0.369 nan 8.380 nan 0.000 0.612 15 N N -1.394 117.279 118.700 -0.045 0.000 2.322 15 N HA 0.055 4.794 4.740 -0.002 0.000 0.194 15 N C -0.307 175.185 175.510 -0.029 0.000 1.126 15 N CA -0.211 52.821 53.050 -0.031 0.000 0.845 15 N CB -0.342 38.137 38.487 -0.013 0.000 0.976 15 N HN 0.486 nan 8.380 nan 0.000 0.475 16 S N 0.278 115.952 115.700 -0.044 0.000 2.558 16 S HA 0.074 4.543 4.470 -0.002 0.000 0.293 16 S C 0.875 175.453 174.600 -0.035 0.000 1.292 16 S CA 0.378 58.552 58.200 -0.044 0.000 1.063 16 S CB 0.172 63.319 63.200 -0.089 0.000 0.831 16 S HN 0.542 nan 8.310 nan 0.000 0.499 17 T N 0.902 115.444 114.554 -0.021 0.000 3.145 17 T HA 0.302 4.651 4.350 -0.002 0.000 0.281 17 T C 0.122 174.815 174.700 -0.010 0.000 1.003 17 T CA -0.486 61.605 62.100 -0.015 0.000 0.901 17 T CB -0.027 68.836 68.868 -0.009 0.000 1.112 17 T HN 0.617 nan 8.240 nan 0.000 0.535 18 E N 2.341 122.535 120.200 -0.009 0.000 2.413 18 E HA 0.228 4.577 4.350 -0.002 0.000 0.263 18 E C -0.318 176.280 176.600 -0.003 0.000 1.015 18 E CA 0.251 56.652 56.400 0.001 0.000 0.916 18 E CB 0.428 30.134 29.700 0.011 0.000 0.947 18 E HN 0.133 nan 8.360 nan 0.000 0.440 19 K N 2.580 122.981 120.400 0.002 0.000 2.371 19 K HA 0.494 4.813 4.320 -0.002 0.000 0.251 19 K C -0.995 175.606 176.600 0.002 0.000 0.934 19 K CA -0.926 55.359 56.287 -0.002 0.000 0.798 19 K CB 1.779 34.276 32.500 -0.005 0.000 1.204 19 K HN 0.416 nan 8.250 nan 0.000 0.427 20 V N -1.783 118.131 119.914 -0.001 0.000 3.102 20 V HA 0.618 4.737 4.120 -0.002 0.000 0.312 20 V C -0.838 175.251 176.094 -0.009 0.000 1.135 20 V CA -0.906 61.394 62.300 -0.000 0.000 1.022 20 V CB 2.424 34.252 31.823 0.008 0.000 1.056 20 V HN 0.620 nan 8.190 nan 0.000 0.436 21 D N 1.530 121.922 120.400 -0.014 0.000 2.272 21 D HA 0.697 5.336 4.640 -0.002 0.000 0.247 21 D C -0.141 176.145 176.300 -0.022 0.000 0.990 21 D CA 0.038 54.026 54.000 -0.020 0.000 0.931 21 D CB 2.275 43.059 40.800 -0.027 0.000 1.195 21 D HN 1.043 nan 8.370 nan 0.000 0.477 22 T N -3.161 111.379 114.554 -0.024 0.000 2.888 22 T HA 0.428 4.777 4.350 -0.002 0.000 0.288 22 T C 1.243 175.923 174.700 -0.033 0.000 1.063 22 T CA -0.763 61.322 62.100 -0.026 0.000 1.010 22 T CB 0.818 69.674 68.868 -0.019 0.000 1.214 22 T HN 0.269 nan 8.240 nan 0.000 0.533 23 I N 0.374 120.922 120.570 -0.036 0.000 2.916 23 I HA 0.005 4.174 4.170 -0.002 0.000 0.267 23 I C 1.478 177.575 176.117 -0.033 0.000 1.263 23 I CA 1.007 62.283 61.300 -0.040 0.000 1.471 23 I CB -0.212 37.762 38.000 -0.043 0.000 1.089 23 I HN 0.534 nan 8.210 nan 0.000 0.468 24 L N -0.857 120.349 121.223 -0.029 0.000 2.609 24 L HA 0.232 4.571 4.340 -0.002 0.000 0.230 24 L C 0.369 177.223 176.870 -0.026 0.000 1.064 24 L CA 0.317 55.140 54.840 -0.027 0.000 0.873 24 L CB 0.370 42.412 42.059 -0.028 0.000 1.139 24 L HN 0.068 nan 8.230 nan 0.000 0.490 25 E N 0.816 121.001 120.200 -0.025 0.000 2.293 25 E HA 0.404 4.753 4.350 -0.002 0.000 0.270 25 E C -0.999 175.587 176.600 -0.023 0.000 0.879 25 E CA -0.678 55.708 56.400 -0.024 0.000 0.756 25 E CB 2.369 32.054 29.700 -0.024 0.000 1.208 25 E HN 0.107 nan 8.360 nan 0.000 0.428 26 R N 1.676 122.163 120.500 -0.022 0.000 2.668 26 R HA 0.471 4.810 4.340 -0.002 0.000 0.279 26 R C -0.215 176.074 176.300 -0.018 0.000 0.976 26 R CA -0.988 55.100 56.100 -0.020 0.000 0.978 26 R CB 0.572 30.860 30.300 -0.020 0.000 1.133 26 R HN 0.439 nan 8.270 nan 0.000 0.484 27 N N -0.730 117.960 118.700 -0.016 0.000 2.740 27 N HA -0.133 4.606 4.740 -0.002 0.000 0.248 27 N C -0.955 174.545 175.510 -0.016 0.000 1.062 27 N CA 0.562 53.603 53.050 -0.015 0.000 0.704 27 N CB -1.201 37.278 38.487 -0.014 0.000 0.968 27 N HN 0.404 nan 8.380 nan 0.000 0.547 28 V N 0.696 120.600 119.914 -0.017 0.000 2.498 28 V HA 0.252 4.371 4.120 -0.002 0.000 0.279 28 V C 0.951 177.034 176.094 -0.019 0.000 1.048 28 V CA -0.249 62.039 62.300 -0.020 0.000 0.967 28 V CB 1.728 33.538 31.823 -0.022 0.000 0.988 28 V HN 0.225 nan 8.190 nan 0.000 0.473 29 T N 5.245 119.785 114.554 -0.024 0.000 2.817 29 T HA 0.542 4.891 4.350 -0.002 0.000 0.293 29 T C -0.107 174.572 174.700 -0.035 0.000 0.964 29 T CA -0.330 61.754 62.100 -0.026 0.000 1.085 29 T CB 1.202 70.053 68.868 -0.028 0.000 0.921 29 T HN 0.705 nan 8.240 nan 0.000 0.502 30 V N 0.462 120.356 119.914 -0.034 0.000 3.074 30 V HA 0.651 4.770 4.120 -0.002 0.000 0.314 30 V C 1.237 177.286 176.094 -0.076 0.000 1.117 30 V CA -0.630 61.644 62.300 -0.044 0.000 1.014 30 V CB 1.288 33.103 31.823 -0.013 0.000 1.057 30 V HN 0.857 nan 8.190 nan 0.000 0.438 31 T N -1.031 113.457 114.554 -0.110 0.000 2.904 31 T HA 0.099 4.448 4.350 -0.002 0.000 0.267 31 T C 0.501 174.819 174.700 -0.635 0.000 1.059 31 T CA 1.547 63.462 62.100 -0.307 0.000 1.137 31 T CB -0.577 68.201 68.868 -0.150 0.000 0.879 31 T HN 0.944 nan 8.240 nan 0.000 0.467 32 H N -0.127 119.029 119.070 0.143 0.000 3.012 32 H HA 0.781 5.335 4.556 -0.003 0.000 0.367 32 H C -0.774 174.629 175.328 0.125 0.000 1.211 32 H CA -0.575 55.569 56.048 0.161 0.000 1.139 32 H CB 1.913 31.830 29.762 0.257 0.000 1.838 32 H HN 0.452 nan 8.280 nan 0.000 0.550 33 A N 1.534 124.489 122.820 0.225 0.000 2.594 33 A HA 0.660 4.979 4.320 -0.002 0.000 0.295 33 A C -1.524 176.134 177.584 0.124 0.000 1.071 33 A CA -0.826 51.297 52.037 0.144 0.000 0.685 33 A CB 2.014 21.068 19.000 0.091 0.000 1.285 33 A HN 0.387 nan 8.150 nan 0.000 0.405 34 K N 1.468 121.926 120.400 0.098 0.000 2.413 34 K HA 0.375 4.694 4.320 -0.002 0.000 0.257 34 K C -1.633 175.007 176.600 0.067 0.000 0.946 34 K CA -0.369 55.965 56.287 0.079 0.000 0.823 34 K CB 1.702 34.244 32.500 0.070 0.000 1.109 34 K HN 0.873 nan 8.250 nan 0.000 0.427 35 D N 3.181 123.618 120.400 0.061 0.000 2.302 35 D HA 0.142 4.781 4.640 -0.002 0.000 0.248 35 D C 0.977 177.319 176.300 0.069 0.000 1.094 35 D CA -0.298 53.738 54.000 0.060 0.000 0.897 35 D CB 0.707 41.539 40.800 0.053 0.000 1.200 35 D HN 0.581 nan 8.370 nan 0.000 0.429 36 I N 0.787 121.411 120.570 0.090 0.000 4.009 36 I HA 0.343 4.512 4.170 -0.002 0.000 0.331 36 I C -0.853 175.367 176.117 0.172 0.000 1.462 36 I CA -0.476 60.896 61.300 0.120 0.000 1.117 36 I CB 0.378 38.468 38.000 0.151 0.000 1.091 36 I HN 0.091 nan 8.210 nan 0.000 0.410 37 L N 2.213 123.517 121.223 0.134 0.000 2.280 37 L HA 0.534 4.873 4.340 -0.002 0.000 0.287 37 L C -0.159 176.779 176.870 0.113 0.000 1.023 37 L CA -0.259 54.666 54.840 0.142 0.000 0.819 37 L CB 1.200 43.312 42.059 0.090 0.000 1.212 37 L HN 0.117 nan 8.230 nan 0.000 0.420 38 E N 4.475 124.755 120.200 0.134 0.000 2.257 38 E HA 0.212 4.561 4.350 -0.002 0.000 0.278 38 E C -0.211 176.481 176.600 0.153 0.000 1.049 38 E CA 0.210 56.683 56.400 0.121 0.000 0.876 38 E CB 0.528 30.296 29.700 0.113 0.000 1.035 38 E HN 0.538 nan 8.360 nan 0.000 0.419 39 K N 2.183 122.656 120.400 0.121 0.000 2.592 39 K HA 0.237 4.556 4.320 -0.002 0.000 0.203 39 K C -0.580 176.105 176.600 0.142 0.000 1.070 39 K CA -0.430 55.943 56.287 0.142 0.000 1.062 39 K CB 0.557 33.119 32.500 0.103 0.000 0.814 39 K HN 0.273 nan 8.250 nan 0.000 0.502 40 T N 1.982 116.603 114.554 0.113 0.000 2.841 40 T HA 0.373 4.722 4.350 -0.002 0.000 0.283 40 T C -0.698 174.054 174.700 0.087 0.000 1.000 40 T CA -0.658 61.471 62.100 0.049 0.000 0.977 40 T CB 1.087 69.949 68.868 -0.010 0.000 0.979 40 T HN 0.472 nan 8.240 nan 0.000 0.446 41 H N 0.542 119.624 119.070 0.020 0.000 2.896 41 H HA 0.674 5.228 4.556 -0.002 0.000 0.318 41 H C 0.656 175.982 175.328 -0.003 0.000 1.409 41 H CA -1.104 54.944 56.048 -0.001 0.000 1.328 41 H CB 0.662 30.421 29.762 -0.005 0.000 1.940 41 H HN 0.406 nan 8.280 nan 0.000 0.665 42 N N -0.810 117.930 118.700 0.067 0.000 2.205 42 N HA 0.116 4.855 4.740 -0.002 0.000 0.201 42 N C 0.916 176.460 175.510 0.057 0.000 1.128 42 N CA 0.155 53.206 53.050 0.001 0.000 0.867 42 N CB 0.393 38.888 38.487 0.014 0.000 0.996 42 N HN 1.150 nan 8.380 nan 0.000 0.503 43 G N 0.358 109.309 108.800 0.252 0.000 2.198 43 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 43 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 43 G C -0.557 174.401 174.900 0.097 0.000 1.025 43 G CA 0.544 45.779 45.100 0.225 0.000 0.769 43 G HN 0.528 nan 8.290 nan 0.000 0.507 44 K N -0.589 119.855 120.400 0.073 0.000 2.427 44 K HA 0.586 4.905 4.320 -0.002 0.000 0.252 44 K C 0.138 176.751 176.600 0.022 0.000 0.931 44 K CA -0.960 55.347 56.287 0.034 0.000 0.793 44 K CB 1.936 34.452 32.500 0.027 0.000 1.211 44 K HN 0.107 nan 8.250 nan 0.000 0.426 45 L N 3.202 124.437 121.223 0.019 0.000 2.313 45 L HA 0.297 4.636 4.340 -0.002 0.000 0.282 45 L C -0.264 176.644 176.870 0.064 0.000 1.092 45 L CA -0.544 54.323 54.840 0.045 0.000 0.831 45 L CB 0.292 42.377 42.059 0.045 0.000 1.159 45 L HN 0.671 nan 8.230 nan 0.000 0.442 46 c N 1.716 120.376 118.600 0.100 0.000 2.710 46 c HA 0.430 4.999 4.570 -0.002 0.000 0.367 46 c C 0.227 174.407 174.090 0.150 0.000 1.315 46 c CA -1.367 55.014 56.329 0.087 0.000 1.764 46 c CB 1.691 44.232 42.510 0.051 0.000 2.182 46 c HN 0.657 nan 8.230 nan 0.000 0.491 47 K N 0.782 121.241 120.400 0.098 0.000 2.350 47 K HA 0.354 4.673 4.320 -0.002 0.000 0.279 47 K C -0.904 175.783 176.600 0.145 0.000 1.027 47 K CA -0.224 56.132 56.287 0.115 0.000 0.969 47 K CB 0.429 32.966 32.500 0.061 0.000 0.954 47 K HN 0.346 nan 8.250 nan 0.000 0.474 48 L N 4.024 125.377 121.223 0.216 0.000 2.255 48 L HA 0.138 4.477 4.340 -0.002 0.000 0.289 48 L C -0.488 176.461 176.870 0.132 0.000 1.046 48 L CA 0.379 55.325 54.840 0.177 0.000 0.816 48 L CB -0.100 42.113 42.059 0.257 0.000 1.197 48 L HN 0.721 nan 8.230 nan 0.000 0.427 49 N N 3.971 122.723 118.700 0.087 0.000 2.735 49 N HA -0.212 4.527 4.740 -0.002 0.000 0.248 49 N C 0.907 176.443 175.510 0.045 0.000 1.083 49 N CA 0.825 53.911 53.050 0.060 0.000 0.703 49 N CB -1.060 37.464 38.487 0.062 0.000 1.005 49 N HN 1.150 nan 8.380 nan 0.000 0.550 50 G N -1.550 107.277 108.800 0.046 0.000 2.217 50 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.246 50 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.246 50 G C 0.112 175.034 174.900 0.036 0.000 0.990 50 G CA 0.373 45.493 45.100 0.033 0.000 0.627 50 G HN 0.421 nan 8.290 nan 0.000 0.522 51 I N 2.952 123.553 120.570 0.050 0.000 2.377 51 I HA 0.440 4.609 4.170 -0.002 0.000 0.293 51 I C -1.944 174.207 176.117 0.057 0.000 0.987 51 I CA -2.670 58.659 61.300 0.048 0.000 1.185 51 I CB 2.124 40.150 38.000 0.042 0.000 1.341 51 I HN -0.130 nan 8.210 nan 0.000 0.455 52 P HA 0.226 nan 4.420 nan 0.000 0.273 52 P C -2.669 174.570 177.300 -0.102 0.000 1.250 52 P CA -1.515 61.567 63.100 -0.030 0.000 0.793 52 P CB -0.342 31.335 31.700 -0.038 0.000 1.011 53 P HA 0.216 nan 4.420 nan 0.000 0.281 53 P C -0.661 176.369 177.300 -0.449 0.000 1.249 53 P CA -0.533 62.183 63.100 -0.640 0.000 0.810 53 P CB 0.347 31.298 31.700 -1.249 0.000 1.008 54 L N 2.232 123.102 121.223 -0.589 0.000 2.455 54 L HA 0.122 4.461 4.340 -0.002 0.000 0.272 54 L C 0.089 176.536 176.870 -0.706 0.000 1.174 54 L CA 0.773 55.115 54.840 -0.830 0.000 0.869 54 L CB -0.549 40.489 42.059 -1.702 0.000 1.130 54 L HN 0.322 nan 8.230 nan 0.000 0.474 55 E N 5.910 125.768 120.200 -0.571 0.000 2.101 55 E HA 0.177 4.526 4.350 -0.002 0.000 0.260 55 E C 0.390 176.718 176.600 -0.453 0.000 0.897 55 E CA -0.165 55.973 56.400 -0.436 0.000 0.744 55 E CB 0.862 30.382 29.700 -0.300 0.000 1.140 55 E HN 0.704 nan 8.360 nan 0.000 0.419 56 L N 2.422 123.369 121.223 -0.460 0.000 2.599 56 L HA 0.079 4.418 4.340 -0.002 0.000 0.230 56 L C 1.422 178.137 176.870 -0.259 0.000 1.141 56 L CA 0.327 54.909 54.840 -0.430 0.000 0.877 56 L CB -0.756 41.045 42.059 -0.430 0.000 1.009 56 L HN 0.825 nan 8.230 nan 0.000 0.447 57 G N 1.040 109.715 108.800 -0.208 0.000 2.629 57 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.313 57 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.313 57 G C 0.517 175.352 174.900 -0.110 0.000 1.217 57 G CA 0.587 45.605 45.100 -0.137 0.000 0.994 57 G HN 0.354 nan 8.290 nan 0.000 0.549 58 D N 0.573 120.925 120.400 -0.080 0.000 2.368 58 D HA 0.257 4.896 4.640 -0.002 0.000 0.218 58 D C 0.516 176.787 176.300 -0.048 0.000 1.112 58 D CA 0.197 54.163 54.000 -0.056 0.000 0.834 58 D CB -0.021 40.758 40.800 -0.034 0.000 0.953 58 D HN 0.366 nan 8.370 nan 0.000 0.505 59 c N 1.008 119.567 118.600 -0.069 0.000 2.398 59 c HA 0.450 5.019 4.570 -0.002 0.000 0.364 59 c C 1.117 175.170 174.090 -0.061 0.000 1.219 59 c CA -0.630 55.673 56.329 -0.043 0.000 2.312 59 c CB 1.121 43.613 42.510 -0.029 0.000 2.428 59 c HN 0.295 nan 8.230 nan 0.000 0.564 60 S N 1.881 117.574 115.700 -0.012 0.000 2.707 60 S HA 0.491 4.960 4.470 -0.002 0.000 0.276 60 S C 0.998 175.611 174.600 0.022 0.000 1.179 60 S CA -0.609 57.589 58.200 -0.003 0.000 0.992 60 S CB 0.422 63.655 63.200 0.055 0.000 1.030 60 S HN 0.607 nan 8.310 nan 0.000 0.554 61 I N 0.893 121.474 120.570 0.018 0.000 2.163 61 I HA -0.202 3.967 4.170 -0.002 0.000 0.243 61 I C 2.923 179.081 176.117 0.068 0.000 1.085 61 I CA 1.706 63.034 61.300 0.047 0.000 1.347 61 I CB -0.992 36.939 38.000 -0.115 0.000 1.044 61 I HN 0.860 nan 8.210 nan 0.000 0.408 62 A N 1.128 123.969 122.820 0.034 0.000 1.865 62 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 62 A C 2.463 179.997 177.584 -0.083 0.000 1.191 62 A CA 2.030 53.957 52.037 -0.184 0.000 0.623 62 A CB -1.575 17.183 19.000 -0.403 0.000 0.826 62 A HN 0.463 nan 8.150 nan 0.000 0.444 63 G N -1.163 107.640 108.800 0.005 0.000 2.599 63 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.219 63 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.219 63 G C 1.386 176.347 174.900 0.102 0.000 1.193 63 G CA 1.478 46.622 45.100 0.073 0.000 0.778 63 G HN 0.734 nan 8.290 nan 0.000 0.589 64 W N 1.349 122.590 121.300 -0.098 0.000 2.332 64 W HA -0.028 4.632 4.660 -0.002 0.000 0.321 64 W C 2.497 178.961 176.519 -0.093 0.000 1.219 64 W CA 1.673 58.953 57.345 -0.108 0.000 1.277 64 W CB -0.745 28.606 29.460 -0.182 0.000 1.161 64 W HN 0.146 nan 8.180 nan 0.000 0.476 65 L N 0.258 121.252 121.223 -0.380 0.000 2.043 65 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 65 L C 2.538 179.248 176.870 -0.267 0.000 1.075 65 L CA 1.504 55.987 54.840 -0.595 0.000 0.752 65 L CB -1.007 40.748 42.059 -0.507 0.000 0.891 65 L HN 0.099 nan 8.230 nan 0.000 0.432 66 L N -0.637 120.440 121.223 -0.244 0.000 2.395 66 L HA 0.052 4.391 4.340 -0.002 0.000 0.218 66 L C 1.263 178.094 176.870 -0.065 0.000 1.130 66 L CA 0.595 55.245 54.840 -0.317 0.000 0.826 66 L CB -0.514 41.048 42.059 -0.828 0.000 0.941 66 L HN 0.530 nan 8.230 nan 0.000 0.451 67 G N 1.301 110.100 108.800 -0.000 0.000 2.248 67 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.263 67 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.263 67 G C 0.068 175.066 174.900 0.163 0.000 1.082 67 G CA 0.057 45.202 45.100 0.074 0.000 0.863 67 G HN 0.396 nan 8.290 nan 0.000 0.495 68 N N 0.460 119.302 118.700 0.237 0.000 2.294 68 N HA 0.093 4.832 4.740 -0.002 0.000 0.263 68 N C -0.311 175.230 175.510 0.051 0.000 1.281 68 N CA -0.849 52.287 53.050 0.144 0.000 0.846 68 N CB 0.935 39.520 38.487 0.163 0.000 1.061 68 N HN 0.128 nan 8.380 nan 0.000 0.478 69 P HA -0.108 nan 4.420 nan 0.000 0.219 69 P C 0.655 177.968 177.300 0.021 0.000 1.146 69 P CA 1.002 64.107 63.100 0.009 0.000 0.808 69 P CB 0.304 31.999 31.700 -0.009 0.000 0.779 70 E N -1.428 118.783 120.200 0.018 0.000 2.516 70 E HA -0.064 4.285 4.350 -0.002 0.000 0.199 70 E C 0.595 177.213 176.600 0.030 0.000 1.069 70 E CA 0.425 56.837 56.400 0.020 0.000 0.876 70 E CB -1.099 28.611 29.700 0.016 0.000 0.843 70 E HN 0.207 nan 8.360 nan 0.000 0.530 71 c N 0.421 119.051 118.600 0.051 0.000 2.884 71 c HA 0.221 4.790 4.570 -0.002 0.000 0.287 71 c C 1.426 175.560 174.090 0.074 0.000 1.310 71 c CA -0.860 55.510 56.329 0.069 0.000 1.725 71 c CB -0.459 42.126 42.510 0.125 0.000 2.060 71 c HN 0.257 nan 8.230 nan 0.000 0.618 72 D N 2.123 122.554 120.400 0.052 0.000 2.158 72 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 72 D C 1.823 178.149 176.300 0.043 0.000 0.995 72 D CA 1.276 55.303 54.000 0.047 0.000 0.846 72 D CB -0.094 40.726 40.800 0.034 0.000 0.941 72 D HN 0.552 nan 8.370 nan 0.000 0.456 73 R N -0.143 120.375 120.500 0.029 0.000 2.449 73 R HA 0.264 4.603 4.340 -0.002 0.000 0.262 73 R C 0.292 176.595 176.300 0.006 0.000 1.006 73 R CA -0.229 55.880 56.100 0.016 0.000 1.104 73 R CB 0.192 30.494 30.300 0.003 0.000 1.206 73 R HN 0.122 nan 8.270 nan 0.000 0.538 74 L N 0.990 122.226 121.223 0.021 0.000 2.439 74 L HA 0.051 4.390 4.340 -0.002 0.000 0.269 74 L C 1.627 178.492 176.870 -0.008 0.000 1.179 74 L CA -0.006 54.825 54.840 -0.017 0.000 0.828 74 L CB 0.740 42.793 42.059 -0.010 0.000 1.106 74 L HN 0.214 nan 8.230 nan 0.000 0.467 75 L N 1.618 122.803 121.223 -0.064 0.000 1.937 75 L HA -0.135 4.204 4.340 -0.002 0.000 0.213 75 L C 0.597 177.469 176.870 0.004 0.000 1.077 75 L CA 1.033 55.847 54.840 -0.043 0.000 0.758 75 L CB 0.080 42.086 42.059 -0.089 0.000 0.888 75 L HN 0.858 nan 8.230 nan 0.000 0.433 76 S N -0.751 114.924 115.700 -0.041 0.000 3.131 76 S HA -0.077 4.392 4.470 -0.002 0.000 0.767 76 S C -0.481 174.189 174.600 0.116 0.000 0.744 76 S CA 0.149 58.392 58.200 0.072 0.000 1.466 76 S CB -1.061 62.296 63.200 0.261 0.000 1.035 76 S HN 0.459 nan 8.310 nan 0.000 0.730 77 V N 1.997 121.992 119.914 0.134 0.000 2.834 77 V HA 0.772 4.891 4.120 -0.002 0.000 0.313 77 V C -1.457 174.839 176.094 0.337 0.000 1.060 77 V CA -1.668 60.749 62.300 0.195 0.000 0.989 77 V CB 1.141 33.053 31.823 0.148 0.000 1.041 77 V HN 0.513 nan 8.190 nan 0.000 0.459 78 P HA 0.173 nan 4.420 nan 0.000 0.231 78 P C 0.106 177.488 177.300 0.137 0.000 1.168 78 P CA 0.718 63.958 63.100 0.233 0.000 0.779 78 P CB 0.428 32.261 31.700 0.221 0.000 0.844 79 E N -0.244 120.025 120.200 0.115 0.000 2.290 79 E HA 0.422 4.771 4.350 -0.002 0.000 0.274 79 E C -1.716 174.912 176.600 0.046 0.000 0.889 79 E CA -0.957 55.413 56.400 -0.049 0.000 0.760 79 E CB 1.489 31.188 29.700 -0.002 0.000 1.206 79 E HN -0.042 nan 8.360 nan 0.000 0.419 80 W N 2.333 123.595 121.300 -0.064 0.000 3.029 80 W HA 0.520 5.178 4.660 -0.002 0.000 0.339 80 W C -0.025 176.445 176.519 -0.082 0.000 1.198 80 W CA -0.531 56.742 57.345 -0.120 0.000 1.148 80 W CB 0.510 29.837 29.460 -0.220 0.000 1.451 80 W HN 0.294 nan 8.180 nan 0.000 0.564 81 S N -0.475 115.354 115.700 0.216 0.000 2.520 81 S HA 0.356 4.825 4.470 -0.002 0.000 0.219 81 S C -0.195 174.649 174.600 0.408 0.000 1.028 81 S CA 0.526 58.861 58.200 0.225 0.000 0.921 81 S CB -0.448 62.901 63.200 0.248 0.000 0.844 81 S HN 0.897 nan 8.310 nan 0.000 0.495 82 Y N -1.068 119.346 120.300 0.190 0.000 2.764 82 Y HA 0.754 5.304 4.550 -0.000 0.000 0.331 82 Y C -1.576 174.307 175.900 -0.028 0.000 1.280 82 Y CA -1.834 56.328 58.100 0.104 0.000 1.065 82 Y CB 0.683 39.166 38.460 0.037 0.000 1.319 82 Y HN -0.045 nan 8.280 nan 0.000 0.453 83 I N 2.829 123.366 120.570 -0.055 0.000 2.474 83 I HA 0.412 4.581 4.170 -0.002 0.000 0.294 83 I C -0.822 175.157 176.117 -0.231 0.000 1.005 83 I CA -0.986 60.106 61.300 -0.347 0.000 1.113 83 I CB 2.037 39.805 38.000 -0.386 0.000 1.289 83 I HN 0.560 nan 8.210 nan 0.000 0.436 84 M N 5.687 125.075 119.600 -0.353 0.000 2.149 84 M HA 0.373 4.852 4.480 -0.002 0.000 0.342 84 M C -0.560 175.593 176.300 -0.245 0.000 1.068 84 M CA -0.122 55.043 55.300 -0.225 0.000 0.991 84 M CB 1.476 33.933 32.600 -0.239 0.000 1.596 84 M HN 0.521 nan 8.290 nan 0.000 0.439 85 E N 2.955 123.051 120.200 -0.173 0.000 2.308 85 E HA 0.353 4.702 4.350 -0.002 0.000 0.275 85 E C -1.271 175.263 176.600 -0.110 0.000 0.890 85 E CA -0.715 55.585 56.400 -0.167 0.000 0.754 85 E CB 2.258 31.855 29.700 -0.173 0.000 1.207 85 E HN 0.525 nan 8.360 nan 0.000 0.426 86 K N 1.697 122.040 120.400 -0.096 0.000 2.319 86 K HA 0.011 4.330 4.320 -0.002 0.000 0.265 86 K C -0.188 176.384 176.600 -0.047 0.000 1.000 86 K CA 0.021 56.269 56.287 -0.065 0.000 0.943 86 K CB 0.526 32.993 32.500 -0.055 0.000 0.950 86 K HN 0.378 nan 8.250 nan 0.000 0.485 87 E N 2.866 123.046 120.200 -0.033 0.000 2.299 87 E HA -0.050 4.299 4.350 -0.002 0.000 0.272 87 E C -0.941 175.654 176.600 -0.009 0.000 1.043 87 E CA 0.096 56.486 56.400 -0.017 0.000 0.895 87 E CB 0.040 29.734 29.700 -0.010 0.000 1.011 87 E HN 0.425 nan 8.360 nan 0.000 0.432 88 N N 4.216 122.916 118.700 0.001 0.000 2.586 88 N HA -0.153 4.586 4.740 -0.002 0.000 0.282 88 N C -2.248 173.261 175.510 -0.002 0.000 1.171 88 N CA 0.305 53.359 53.050 0.007 0.000 0.733 88 N CB -0.907 37.586 38.487 0.009 0.000 0.910 88 N HN 0.455 nan 8.380 nan 0.000 0.548 89 P HA -0.079 nan 4.420 nan 0.000 0.237 89 P C 1.177 178.474 177.300 -0.004 0.000 1.312 89 P CA 0.744 63.836 63.100 -0.015 0.000 0.731 89 P CB 0.390 32.082 31.700 -0.014 0.000 0.990 90 R N -3.061 117.440 120.500 0.002 0.000 2.707 90 R HA 0.092 4.431 4.340 -0.002 0.000 0.101 90 R C -0.892 175.419 176.300 0.018 0.000 0.851 90 R CA 0.113 56.218 56.100 0.008 0.000 2.367 90 R CB 0.236 30.536 30.300 0.000 0.000 1.548 90 R HN 0.127 nan 8.270 nan 0.000 0.505 91 D N 1.335 121.747 120.400 0.020 0.000 2.462 91 D HA 0.348 4.987 4.640 -0.002 0.000 0.249 91 D C -0.400 175.933 176.300 0.054 0.000 1.117 91 D CA 0.046 54.068 54.000 0.036 0.000 0.900 91 D CB 1.641 42.459 40.800 0.029 0.000 1.039 91 D HN 0.451 nan 8.370 nan 0.000 0.516 92 G N 0.930 109.771 108.800 0.069 0.000 3.306 92 G HA2 0.266 4.225 3.960 -0.002 0.000 0.202 92 G HA3 0.266 4.225 3.960 -0.002 0.000 0.202 92 G C 0.025 175.012 174.900 0.146 0.000 1.673 92 G CA -0.430 44.714 45.100 0.074 0.000 0.776 92 G HN 0.360 nan 8.290 nan 0.000 0.740 93 L N 2.695 124.008 121.223 0.150 0.000 2.462 93 L HA 0.106 4.445 4.340 -0.002 0.000 0.283 93 L C 1.928 178.989 176.870 0.318 0.000 1.166 93 L CA -0.791 54.229 54.840 0.299 0.000 0.964 93 L CB 0.306 42.513 42.059 0.248 0.000 1.294 93 L HN 0.669 nan 8.230 nan 0.000 0.449 94 c N 1.458 120.254 118.600 0.326 0.000 2.429 94 c HA -0.173 4.396 4.570 -0.002 0.000 0.277 94 c C 1.251 175.423 174.090 0.137 0.000 1.262 94 c CA -0.193 56.203 56.329 0.111 0.000 1.733 94 c CB -0.966 41.508 42.510 -0.061 0.000 2.010 94 c HN 0.592 nan 8.230 nan 0.000 0.483 95 Y N 4.182 124.569 120.300 0.145 0.000 2.359 95 Y HA 0.453 5.002 4.550 -0.002 0.000 0.334 95 Y C -2.241 173.821 175.900 0.271 0.000 1.058 95 Y CA -2.420 55.810 58.100 0.218 0.000 1.244 95 Y CB 0.518 39.163 38.460 0.309 0.000 1.187 95 Y HN 0.179 nan 8.280 nan 0.000 0.510 96 P HA 0.428 nan 4.420 nan 0.000 0.274 96 P C -0.164 177.278 177.300 0.237 0.000 1.231 96 P CA 0.176 63.356 63.100 0.133 0.000 0.790 96 P CB 1.459 33.163 31.700 0.007 0.000 0.951 97 G N 0.221 109.130 108.800 0.183 0.000 2.512 97 G HA2 0.480 4.439 3.960 -0.002 0.000 0.181 97 G HA3 0.480 4.439 3.960 -0.002 0.000 0.181 97 G C -1.387 173.578 174.900 0.109 0.000 1.173 97 G CA -0.013 45.173 45.100 0.144 0.000 0.988 97 G HN 0.743 nan 8.290 nan 0.000 0.485 98 S N -1.410 114.337 115.700 0.078 0.000 2.607 98 S HA 0.785 5.254 4.470 -0.002 0.000 0.273 98 S C -1.758 172.902 174.600 0.101 0.000 1.148 98 S CA -0.702 57.549 58.200 0.085 0.000 0.833 98 S CB 2.314 65.554 63.200 0.066 0.000 1.130 98 S HN 1.179 nan 8.310 nan 0.000 0.470 99 F N 2.020 121.956 119.950 -0.022 0.000 2.434 99 F HA 0.458 4.984 4.527 -0.001 0.000 0.355 99 F C -0.142 175.711 175.800 0.089 0.000 1.115 99 F CA -0.722 57.277 58.000 -0.001 0.000 1.010 99 F CB 1.189 40.044 39.000 -0.242 0.000 1.234 99 F HN 0.593 nan 8.300 nan 0.000 0.439 100 N N 4.562 123.415 118.700 0.255 0.000 2.479 100 N HA -0.004 4.735 4.740 -0.002 0.000 0.257 100 N C -0.184 175.601 175.510 0.458 0.000 1.232 100 N CA 0.562 53.757 53.050 0.243 0.000 0.920 100 N CB 0.398 38.913 38.487 0.047 0.000 1.105 100 N HN 0.630 nan 8.380 nan 0.000 0.444 101 D N 0.523 121.131 120.400 0.348 0.000 2.702 101 D HA -0.258 4.381 4.640 -0.002 0.000 0.233 101 D C 0.773 177.445 176.300 0.619 0.000 1.164 101 D CA 0.539 54.794 54.000 0.424 0.000 0.638 101 D CB -0.859 40.136 40.800 0.325 0.000 1.041 101 D HN 0.580 nan 8.370 nan 0.000 0.422 102 Y N 0.810 121.296 120.300 0.310 0.000 2.145 102 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 102 Y C 2.018 177.910 175.900 -0.013 0.000 1.145 102 Y CA 2.208 60.353 58.100 0.074 0.000 1.148 102 Y CB 0.033 38.494 38.460 0.003 0.000 0.981 102 Y HN 0.013 nan 8.280 nan 0.000 0.507 103 E N 0.218 120.424 120.200 0.011 0.000 2.058 103 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 103 E C 2.110 178.664 176.600 -0.075 0.000 0.997 103 E CA 1.640 57.956 56.400 -0.140 0.000 0.801 103 E CB -0.297 29.342 29.700 -0.101 0.000 0.746 103 E HN 0.448 nan 8.360 nan 0.000 0.450 104 E N 0.209 120.470 120.200 0.101 0.000 2.085 104 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 104 E C 2.147 178.818 176.600 0.118 0.000 0.994 104 E CA 0.621 57.144 56.400 0.205 0.000 0.801 104 E CB -0.346 29.597 29.700 0.405 0.000 0.743 104 E HN 0.174 nan 8.360 nan 0.000 0.453 105 L N 2.063 123.252 121.223 -0.057 0.000 1.989 105 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 105 L C 2.066 178.696 176.870 -0.401 0.000 1.071 105 L CA 1.960 56.447 54.840 -0.588 0.000 0.749 105 L CB -0.393 41.118 42.059 -0.912 0.000 0.890 105 L HN -0.031 nan 8.230 nan 0.000 0.431 106 K N -1.401 118.752 120.400 -0.412 0.000 2.103 106 K HA -0.257 4.062 4.320 -0.002 0.000 0.207 106 K C 2.190 178.686 176.600 -0.174 0.000 1.048 106 K CA 1.672 57.743 56.287 -0.359 0.000 0.930 106 K CB -0.724 31.500 32.500 -0.461 0.000 0.716 106 K HN 0.614 nan 8.250 nan 0.000 0.444 107 H N 1.124 120.083 119.070 -0.184 0.000 2.395 107 H HA -0.034 4.521 4.556 -0.002 0.000 0.299 107 H C 2.169 177.467 175.328 -0.050 0.000 1.070 107 H CA 0.831 56.819 56.048 -0.099 0.000 1.356 107 H CB 0.171 29.886 29.762 -0.079 0.000 1.401 107 H HN 0.078 nan 8.280 nan 0.000 0.524 108 L N 0.762 121.928 121.223 -0.094 0.000 2.012 108 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 108 L C 1.983 178.784 176.870 -0.113 0.000 1.073 108 L CA 1.285 56.065 54.840 -0.100 0.000 0.748 108 L CB -0.620 41.398 42.059 -0.070 0.000 0.891 108 L HN 0.198 nan 8.230 nan 0.000 0.431 109 L N -0.347 120.818 121.223 -0.097 0.000 2.492 109 L HA 0.024 4.363 4.340 -0.002 0.000 0.223 109 L C 2.679 179.643 176.870 0.155 0.000 1.132 109 L CA 1.494 56.356 54.840 0.036 0.000 0.850 109 L CB -1.266 40.800 42.059 0.011 0.000 0.966 109 L HN 0.572 nan 8.230 nan 0.000 0.454 110 S N -2.709 112.994 115.700 0.006 0.000 2.440 110 S HA -0.066 4.403 4.470 -0.002 0.000 0.238 110 S C 1.084 175.816 174.600 0.221 0.000 1.010 110 S CA 0.826 59.064 58.200 0.063 0.000 0.972 110 S CB -0.160 63.014 63.200 -0.043 0.000 0.774 110 S HN 0.339 nan 8.310 nan 0.000 0.501 111 S N -0.941 114.804 115.700 0.075 0.000 2.543 111 S HA 0.658 5.127 4.470 -0.002 0.000 0.271 111 S C -1.518 172.888 174.600 -0.323 0.000 1.148 111 S CA -0.562 57.594 58.200 -0.074 0.000 0.914 111 S CB 1.936 65.108 63.200 -0.047 0.000 1.096 111 S HN 0.269 nan 8.310 nan 0.000 0.471 112 V N 5.308 124.851 119.914 -0.617 0.000 2.888 112 V HA 0.521 4.640 4.120 -0.002 0.000 0.309 112 V C 0.617 176.460 176.094 -0.418 0.000 1.114 112 V CA -0.666 61.274 62.300 -0.599 0.000 0.940 112 V CB 2.211 33.398 31.823 -1.060 0.000 1.021 112 V HN 0.990 nan 8.190 nan 0.000 0.426 113 K N 2.876 123.144 120.400 -0.220 0.000 2.166 113 K HA 0.147 4.466 4.320 -0.002 0.000 0.201 113 K C 0.460 177.051 176.600 -0.016 0.000 1.052 113 K CA 0.648 56.866 56.287 -0.115 0.000 0.969 113 K CB 0.186 32.649 32.500 -0.062 0.000 0.761 113 K HN 0.780 nan 8.250 nan 0.000 0.459 114 H N -1.662 117.328 119.070 -0.134 0.000 2.996 114 H HA 0.284 4.838 4.556 -0.002 0.000 0.368 114 H C -2.151 173.187 175.328 0.015 0.000 1.185 114 H CA -0.811 55.201 56.048 -0.060 0.000 1.160 114 H CB 1.637 31.377 29.762 -0.036 0.000 1.820 114 H HN 0.009 nan 8.280 nan 0.000 0.547 115 F N 3.482 123.024 119.950 -0.680 0.000 2.651 115 F HA 0.251 4.777 4.527 -0.002 0.000 0.329 115 F C -1.720 173.878 175.800 -0.338 0.000 1.186 115 F CA -0.338 57.434 58.000 -0.380 0.000 1.046 115 F CB 1.504 40.379 39.000 -0.208 0.000 1.296 115 F HN 0.654 nan 8.300 nan 0.000 0.497 116 E N 6.220 126.038 120.200 -0.638 0.000 2.311 116 E HA 0.236 4.585 4.350 -0.002 0.000 0.281 116 E C -1.956 174.418 176.600 -0.376 0.000 0.905 116 E CA -0.917 55.274 56.400 -0.349 0.000 0.778 116 E CB 1.825 31.362 29.700 -0.272 0.000 1.240 116 E HN 0.572 nan 8.360 nan 0.000 0.410 117 K N 4.160 124.388 120.400 -0.285 0.000 2.258 117 K HA 0.330 4.649 4.320 -0.002 0.000 0.284 117 K C -0.716 175.694 176.600 -0.316 0.000 1.051 117 K CA -0.420 55.563 56.287 -0.507 0.000 0.923 117 K CB 1.153 33.344 32.500 -0.515 0.000 1.046 117 K HN 0.412 nan 8.250 nan 0.000 0.474 118 V N 1.327 121.068 119.914 -0.287 0.000 2.735 118 V HA 0.441 4.560 4.120 -0.002 0.000 0.310 118 V C -0.692 175.395 176.094 -0.012 0.000 1.061 118 V CA -1.147 61.099 62.300 -0.090 0.000 0.913 118 V CB 1.592 33.360 31.823 -0.091 0.000 1.005 118 V HN 0.789 nan 8.190 nan 0.000 0.428 119 K N 3.632 124.061 120.400 0.047 0.000 2.378 119 K HA 0.389 4.708 4.320 -0.002 0.000 0.288 119 K C 0.694 177.136 176.600 -0.263 0.000 1.057 119 K CA 0.245 56.400 56.287 -0.221 0.000 0.971 119 K CB 0.634 32.998 32.500 -0.226 0.000 0.975 119 K HN 0.895 nan 8.250 nan 0.000 0.475 120 I N 1.549 121.889 120.570 -0.384 0.000 4.139 120 I HA 0.186 4.355 4.170 -0.002 0.000 0.320 120 I C -0.282 175.660 176.117 -0.291 0.000 1.290 120 I CA -0.255 60.725 61.300 -0.533 0.000 1.253 120 I CB 0.449 37.842 38.000 -1.013 0.000 1.122 120 I HN 0.319 nan 8.210 nan 0.000 0.421 121 L N 3.000 124.082 121.223 -0.234 0.000 2.549 121 L HA 0.511 4.850 4.340 -0.002 0.000 0.260 121 L C -2.717 174.047 176.870 -0.176 0.000 1.109 121 L CA -1.380 53.367 54.840 -0.155 0.000 0.900 121 L CB 1.467 43.492 42.059 -0.056 0.000 1.119 121 L HN -0.145 nan 8.230 nan 0.000 0.471 122 P HA 0.006 nan 4.420 nan 0.000 0.266 122 P C 0.571 177.815 177.300 -0.095 0.000 1.195 122 P CA -0.077 62.919 63.100 -0.173 0.000 0.768 122 P CB 0.965 32.582 31.700 -0.139 0.000 0.838 123 K N 2.467 122.858 120.400 -0.015 0.000 2.032 123 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 123 K C 0.499 177.186 176.600 0.145 0.000 1.048 123 K CA 2.160 58.529 56.287 0.138 0.000 0.927 123 K CB -0.376 32.186 32.500 0.103 0.000 0.712 123 K HN 0.385 nan 8.250 nan 0.000 0.441 124 D N -0.268 120.156 120.400 0.040 0.000 2.371 124 D HA -0.040 4.599 4.640 -0.002 0.000 0.221 124 D C 1.392 177.682 176.300 -0.016 0.000 0.986 124 D CA 0.477 54.496 54.000 0.032 0.000 0.899 124 D CB 0.116 40.923 40.800 0.011 0.000 0.902 124 D HN 0.202 nan 8.370 nan 0.000 0.530 125 R N -0.458 119.972 120.500 -0.116 0.000 2.280 125 R HA 0.014 4.353 4.340 -0.002 0.000 0.207 125 R C 0.191 176.336 176.300 -0.259 0.000 1.043 125 R CA 0.351 56.315 56.100 -0.228 0.000 1.006 125 R CB 0.003 30.095 30.300 -0.346 0.000 0.885 125 R HN 0.295 nan 8.270 nan 0.000 0.467 126 W N 2.449 123.737 121.300 -0.020 0.000 1.992 126 W HA 0.054 4.713 4.660 -0.002 0.000 0.449 126 W C 0.548 177.087 176.519 0.032 0.000 0.617 126 W CA -0.425 56.920 57.345 -0.001 0.000 2.341 126 W CB -0.705 28.731 29.460 -0.040 0.000 1.156 126 W HN -0.047 nan 8.180 nan 0.000 0.538 127 T N -2.418 112.221 114.554 0.141 0.000 2.788 127 T HA -0.060 4.289 4.350 -0.002 0.000 0.333 127 T C 1.028 175.801 174.700 0.123 0.000 1.090 127 T CA 0.531 62.686 62.100 0.092 0.000 1.094 127 T CB 1.004 69.890 68.868 0.030 0.000 0.999 127 T HN 0.547 nan 8.240 nan 0.000 0.549 128 Q N -0.869 118.942 119.800 0.018 0.000 2.608 128 Q HA -0.210 4.129 4.340 -0.002 0.000 0.154 128 Q C -0.093 175.711 176.000 -0.327 0.000 1.090 128 Q CA 2.006 57.738 55.803 -0.118 0.000 1.183 128 Q CB -1.166 27.508 28.738 -0.108 0.000 1.087 128 Q HN 0.924 nan 8.270 nan 0.000 1.015 129 H N -0.189 118.859 119.070 -0.036 0.000 2.569 129 H HA 0.362 4.917 4.556 -0.002 0.000 0.357 129 H C -0.167 175.117 175.328 -0.074 0.000 1.153 129 H CA -0.320 55.652 56.048 -0.126 0.000 1.193 129 H CB 1.688 31.309 29.762 -0.236 0.000 1.602 129 H HN -0.047 nan 8.280 nan 0.000 0.523 130 T N 0.841 115.394 114.554 -0.001 0.000 2.868 130 T HA 0.090 4.439 4.350 -0.002 0.000 0.292 130 T C 1.008 175.681 174.700 -0.046 0.000 1.028 130 T CA 0.140 62.217 62.100 -0.038 0.000 1.059 130 T CB 0.845 69.657 68.868 -0.093 0.000 0.991 130 T HN 0.631 nan 8.240 nan 0.000 0.531 131 T N 0.090 114.614 114.554 -0.050 0.000 3.186 131 T HA 0.121 4.470 4.350 -0.002 0.000 0.292 131 T C 1.503 176.179 174.700 -0.039 0.000 0.915 131 T CA 0.028 62.110 62.100 -0.029 0.000 0.902 131 T CB 0.094 68.997 68.868 0.059 0.000 1.192 131 T HN 0.770 nan 8.240 nan 0.000 0.563 132 T N -1.286 113.216 114.554 -0.087 0.000 3.054 132 T HA 0.361 4.710 4.350 -0.002 0.000 0.255 132 T C 1.249 175.861 174.700 -0.147 0.000 1.035 132 T CA -0.031 62.024 62.100 -0.074 0.000 0.941 132 T CB 0.293 69.126 68.868 -0.059 0.000 1.026 132 T HN 0.287 nan 8.240 nan 0.000 0.533 133 G N 0.466 109.087 108.800 -0.299 0.000 2.272 133 G HA2 0.473 4.432 3.960 -0.002 0.000 0.247 133 G HA3 0.473 4.432 3.960 -0.002 0.000 0.247 133 G C 0.276 174.977 174.900 -0.331 0.000 1.272 133 G CA -0.010 44.782 45.100 -0.514 0.000 0.921 133 G HN 0.600 nan 8.290 nan 0.000 0.495 134 G N -0.203 108.492 108.800 -0.175 0.000 3.251 134 G HA2 0.724 4.683 3.960 -0.002 0.000 0.248 134 G HA3 0.724 4.683 3.960 -0.002 0.000 0.248 134 G C -0.788 174.244 174.900 0.219 0.000 1.320 134 G CA 0.132 45.297 45.100 0.109 0.000 0.982 134 G HN 1.216 nan 8.290 nan 0.000 0.575 135 S N -2.038 113.861 115.700 0.331 0.000 2.579 135 S HA 0.433 4.902 4.470 -0.002 0.000 0.272 135 S C 0.511 175.227 174.600 0.193 0.000 1.141 135 S CA -0.592 57.809 58.200 0.334 0.000 0.843 135 S CB 2.012 65.588 63.200 0.628 0.000 1.122 135 S HN 0.504 nan 8.310 nan 0.000 0.468 136 R N 1.240 121.819 120.500 0.132 0.000 2.307 136 R HA 0.140 4.479 4.340 -0.002 0.000 0.199 136 R C 1.977 178.312 176.300 0.058 0.000 1.000 136 R CA 0.922 57.067 56.100 0.076 0.000 1.023 136 R CB -0.338 29.991 30.300 0.048 0.000 0.908 136 R HN 0.693 nan 8.270 nan 0.000 0.473 137 A N -0.251 122.612 122.820 0.072 0.000 2.067 137 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 137 A C 1.246 178.840 177.584 0.017 0.000 1.158 137 A CA 0.758 52.807 52.037 0.021 0.000 0.661 137 A CB 0.055 19.025 19.000 -0.049 0.000 0.801 137 A HN 0.354 nan 8.150 nan 0.000 0.452 138 c N 0.549 119.172 118.600 0.038 0.000 2.513 138 c HA 0.645 5.214 4.570 -0.002 0.000 0.281 138 c C 1.051 175.142 174.090 0.001 0.000 1.501 138 c CA -0.914 55.391 56.329 -0.040 0.000 1.749 138 c CB -1.545 40.864 42.510 -0.168 0.000 2.955 138 c HN 0.622 nan 8.230 nan 0.000 0.532 139 A N 0.903 123.734 122.820 0.018 0.000 2.454 139 A HA 0.477 4.796 4.320 -0.002 0.000 0.260 139 A C -0.038 177.555 177.584 0.016 0.000 1.106 139 A CA 0.216 52.267 52.037 0.025 0.000 0.780 139 A CB 0.327 19.342 19.000 0.024 0.000 1.044 139 A HN 0.706 nan 8.150 nan 0.000 0.498 140 V N 3.080 123.007 119.914 0.021 0.000 2.417 140 V HA 0.527 4.646 4.120 -0.002 0.000 0.291 140 V C 0.312 176.417 176.094 0.018 0.000 1.024 140 V CA 0.431 62.741 62.300 0.018 0.000 0.861 140 V CB 0.718 32.554 31.823 0.021 0.000 0.985 140 V HN 1.513 nan 8.190 nan 0.000 0.436 141 S N 4.681 120.389 115.700 0.014 0.000 3.628 141 S HA -0.167 4.302 4.470 -0.002 0.000 0.373 141 S C 1.435 176.043 174.600 0.013 0.000 0.968 141 S CA 1.399 59.607 58.200 0.012 0.000 1.215 141 S CB -1.725 61.483 63.200 0.013 0.000 0.912 141 S HN 2.703 nan 8.310 nan 0.000 0.495 142 G N -0.001 108.807 108.800 0.013 0.000 2.228 142 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.270 142 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.270 142 G C -0.054 174.856 174.900 0.016 0.000 0.976 142 G CA 0.525 45.633 45.100 0.013 0.000 0.636 142 G HN 0.694 nan 8.290 nan 0.000 0.542 143 N N 1.480 120.191 118.700 0.018 0.000 2.508 143 N HA 0.527 5.266 4.740 -0.002 0.000 0.285 143 N C -2.691 172.838 175.510 0.032 0.000 1.144 143 N CA -1.791 51.272 53.050 0.020 0.000 0.978 143 N CB 0.897 39.395 38.487 0.018 0.000 1.180 143 N HN 0.032 nan 8.380 nan 0.000 0.484 144 P HA 0.097 nan 4.420 nan 0.000 0.268 144 P C -0.328 177.017 177.300 0.074 0.000 1.204 144 P CA 0.343 63.478 63.100 0.058 0.000 0.768 144 P CB 0.718 32.440 31.700 0.037 0.000 0.842 145 S N 2.176 117.944 115.700 0.113 0.000 2.776 145 S HA 0.795 5.264 4.470 -0.002 0.000 0.292 145 S C -1.809 172.939 174.600 0.247 0.000 1.187 145 S CA -0.375 57.909 58.200 0.140 0.000 0.834 145 S CB 0.511 63.760 63.200 0.083 0.000 1.199 145 S HN 0.224 nan 8.310 nan 0.000 0.514 146 F N 0.275 120.223 119.950 -0.003 0.000 2.726 146 F HA 0.644 5.170 4.527 -0.001 0.000 0.324 146 F C -1.571 174.172 175.800 -0.096 0.000 1.140 146 F CA -1.637 56.336 58.000 -0.045 0.000 0.964 146 F CB 0.800 39.873 39.000 0.123 0.000 1.399 146 F HN 0.602 nan 8.300 nan 0.000 0.491 147 F N 4.189 123.698 119.950 -0.736 0.000 2.538 147 F HA 0.201 4.727 4.527 -0.002 0.000 0.382 147 F C 1.667 177.400 175.800 -0.113 0.000 1.069 147 F CA 0.026 57.763 58.000 -0.439 0.000 1.138 147 F CB 0.332 38.947 39.000 -0.643 0.000 1.068 147 F HN 0.262 nan 8.300 nan 0.000 0.556 148 R N 1.871 122.448 120.500 0.128 0.000 2.185 148 R HA -0.197 4.142 4.340 -0.002 0.000 0.247 148 R C 0.867 177.294 176.300 0.212 0.000 1.159 148 R CA 1.181 57.373 56.100 0.154 0.000 0.988 148 R CB -0.265 30.093 30.300 0.096 0.000 0.871 148 R HN 0.589 nan 8.270 nan 0.000 0.458 149 N N -0.260 118.551 118.700 0.186 0.000 2.336 149 N HA 0.077 4.816 4.740 -0.002 0.000 0.189 149 N C 0.195 175.857 175.510 0.254 0.000 1.113 149 N CA 0.527 53.741 53.050 0.273 0.000 0.858 149 N CB 0.421 39.015 38.487 0.179 0.000 0.970 149 N HN 0.107 nan 8.380 nan 0.000 0.471 150 M N 0.126 119.871 119.600 0.242 0.000 2.644 150 M HA 0.436 4.915 4.480 -0.002 0.000 0.304 150 M C -0.606 175.930 176.300 0.393 0.000 1.215 150 M CA -0.897 54.565 55.300 0.269 0.000 0.871 150 M CB 2.209 34.953 32.600 0.241 0.000 1.740 150 M HN -0.424 nan 8.290 nan 0.000 0.464 151 V N 1.228 121.315 119.914 0.289 0.000 2.409 151 V HA 0.337 4.456 4.120 -0.002 0.000 0.291 151 V C -1.179 174.996 176.094 0.135 0.000 1.020 151 V CA -0.641 61.779 62.300 0.199 0.000 0.848 151 V CB 2.088 33.947 31.823 0.060 0.000 0.990 151 V HN 0.836 nan 8.190 nan 0.000 0.430 152 W N 6.587 127.759 121.300 -0.214 0.000 2.387 152 W HA 0.500 5.159 4.660 -0.001 0.000 0.310 152 W C -1.069 175.283 176.519 -0.279 0.000 1.181 152 W CA -1.420 55.699 57.345 -0.376 0.000 1.333 152 W CB 0.973 29.943 29.460 -0.816 0.000 1.286 152 W HN 0.319 nan 8.180 nan 0.000 0.455 153 L N 6.598 127.905 121.223 0.139 0.000 2.278 153 L HA 0.294 4.633 4.340 -0.002 0.000 0.287 153 L C 0.952 177.981 176.870 0.266 0.000 1.072 153 L CA 0.071 54.887 54.840 -0.041 0.000 0.819 153 L CB 0.566 42.384 42.059 -0.402 0.000 1.176 153 L HN 0.444 nan 8.230 nan 0.000 0.435 154 T N -0.317 114.288 114.554 0.084 0.000 2.888 154 T HA 0.586 4.935 4.350 -0.002 0.000 0.288 154 T C -0.247 174.541 174.700 0.146 0.000 1.063 154 T CA -1.071 61.104 62.100 0.126 0.000 1.010 154 T CB 1.341 70.040 68.868 -0.280 0.000 1.214 154 T HN 0.560 nan 8.240 nan 0.000 0.533 155 E N 0.604 120.911 120.200 0.179 0.000 2.442 155 E HA 0.088 4.437 4.350 -0.002 0.000 0.262 155 E C -0.448 176.135 176.600 -0.029 0.000 1.004 155 E CA -0.505 55.963 56.400 0.114 0.000 0.928 155 E CB 0.497 30.254 29.700 0.095 0.000 0.937 155 E HN 0.643 nan 8.360 nan 0.000 0.446 156 K N 2.306 122.661 120.400 -0.074 0.000 2.449 156 K HA 0.314 4.633 4.320 -0.002 0.000 0.257 156 K C 0.355 176.915 176.600 -0.068 0.000 0.989 156 K CA 0.153 56.390 56.287 -0.084 0.000 0.916 156 K CB 0.740 33.174 32.500 -0.111 0.000 1.136 156 K HN 0.875 nan 8.250 nan 0.000 0.439 157 G N 2.009 110.777 108.800 -0.054 0.000 2.363 157 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.238 157 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.238 157 G C 0.271 175.151 174.900 -0.033 0.000 1.062 157 G CA 0.339 45.414 45.100 -0.042 0.000 0.629 157 G HN 0.721 nan 8.290 nan 0.000 0.514 158 S N -0.796 114.888 115.700 -0.027 0.000 4.665 158 S HA 0.011 4.480 4.470 -0.002 0.000 0.050 158 S C -0.772 173.833 174.600 0.009 0.000 0.889 158 S CA 0.299 58.493 58.200 -0.010 0.000 0.894 158 S CB -1.188 62.005 63.200 -0.011 0.000 0.366 158 S HN 0.999 nan 8.310 nan 0.000 0.805 159 N N 0.562 119.265 118.700 0.005 0.000 2.260 159 N HA 0.444 5.183 4.740 -0.002 0.000 0.293 159 N C -1.870 173.661 175.510 0.035 0.000 1.058 159 N CA -0.167 52.894 53.050 0.019 0.000 0.824 159 N CB 1.740 40.214 38.487 -0.022 0.000 1.551 159 N HN 0.326 nan 8.380 nan 0.000 0.475 160 Y N 4.084 124.368 120.300 -0.027 0.000 2.686 160 Y HA 0.451 5.000 4.550 -0.002 0.000 0.331 160 Y C -2.295 173.621 175.900 0.026 0.000 0.996 160 Y CA -1.692 56.407 58.100 -0.002 0.000 1.293 160 Y CB 1.134 39.669 38.460 0.125 0.000 1.092 160 Y HN 0.395 nan 8.280 nan 0.000 0.524 161 P HA 0.080 nan 4.420 nan 0.000 0.276 161 P C -0.657 176.828 177.300 0.308 0.000 1.244 161 P CA -0.303 62.856 63.100 0.098 0.000 0.801 161 P CB 1.044 32.720 31.700 -0.040 0.000 1.006 162 V N 0.899 120.970 119.914 0.263 0.000 2.555 162 V HA 0.052 4.171 4.120 -0.002 0.000 0.299 162 V C 0.942 177.202 176.094 0.276 0.000 1.012 162 V CA 0.471 62.925 62.300 0.256 0.000 1.180 162 V CB -1.256 30.680 31.823 0.188 0.000 0.887 162 V HN 0.666 nan 8.190 nan 0.000 0.476 163 A N 6.643 129.594 122.820 0.217 0.000 2.279 163 A HA 0.543 4.862 4.320 -0.002 0.000 0.306 163 A C 0.169 177.911 177.584 0.265 0.000 1.300 163 A CA -0.537 51.573 52.037 0.122 0.000 0.925 163 A CB 0.139 18.879 19.000 -0.433 0.000 1.152 163 A HN 0.843 nan 8.150 nan 0.000 0.544 164 K N 1.118 121.703 120.400 0.308 0.000 2.203 164 K HA 0.723 5.042 4.320 -0.002 0.000 0.251 164 K C -0.155 176.562 176.600 0.195 0.000 0.944 164 K CA -0.402 56.027 56.287 0.237 0.000 0.829 164 K CB 2.364 34.948 32.500 0.140 0.000 1.125 164 K HN 0.863 nan 8.250 nan 0.000 0.430 165 G N 0.709 109.635 108.800 0.209 0.000 2.682 165 G HA2 0.340 4.299 3.960 -0.002 0.000 0.300 165 G HA3 0.340 4.299 3.960 -0.002 0.000 0.300 165 G C -1.254 173.786 174.900 0.233 0.000 1.396 165 G CA -0.604 44.560 45.100 0.106 0.000 1.104 165 G HN 0.521 nan 8.290 nan 0.000 0.587 166 S N 0.517 116.295 115.700 0.130 0.000 2.671 166 S HA 0.884 5.353 4.470 -0.002 0.000 0.299 166 S C -1.281 173.439 174.600 0.199 0.000 1.116 166 S CA -1.106 57.175 58.200 0.135 0.000 0.912 166 S CB 2.491 65.717 63.200 0.042 0.000 1.130 166 S HN 1.621 nan 8.310 nan 0.000 0.501 167 Y N 1.150 121.469 120.300 0.031 0.000 2.358 167 Y HA 0.478 5.026 4.550 -0.002 0.000 0.324 167 Y C -1.333 174.575 175.900 0.014 0.000 1.123 167 Y CA -0.696 57.422 58.100 0.028 0.000 1.067 167 Y CB 1.341 39.839 38.460 0.063 0.000 1.230 167 Y HN 0.847 nan 8.280 nan 0.000 0.429 168 N N 4.558 122.847 118.700 -0.686 0.000 2.422 168 N HA 0.071 4.810 4.740 -0.002 0.000 0.264 168 N C -0.780 174.181 175.510 -0.916 0.000 1.063 168 N CA -0.002 52.724 53.050 -0.539 0.000 0.959 168 N CB 0.606 38.927 38.487 -0.278 0.000 1.087 168 N HN 0.756 nan 8.380 nan 0.000 0.483 169 N N 2.333 120.757 118.700 -0.460 0.000 2.498 169 N HA -0.031 4.708 4.740 -0.002 0.000 0.277 169 N C 0.320 175.663 175.510 -0.277 0.000 1.208 169 N CA 0.081 52.970 53.050 -0.267 0.000 1.029 169 N CB -0.157 38.293 38.487 -0.061 0.000 1.403 169 N HN 0.526 nan 8.380 nan 0.000 0.500 170 T N -1.320 113.088 114.554 -0.243 0.000 3.176 170 T HA 0.029 4.378 4.350 -0.002 0.000 0.263 170 T C 1.596 176.197 174.700 -0.165 0.000 1.021 170 T CA 0.161 62.172 62.100 -0.150 0.000 0.905 170 T CB -0.394 68.499 68.868 0.041 0.000 1.057 170 T HN 0.263 nan 8.240 nan 0.000 0.558 171 S N 1.193 116.804 115.700 -0.148 0.000 2.399 171 S HA 0.212 4.681 4.470 -0.002 0.000 0.231 171 S C 2.173 176.685 174.600 -0.147 0.000 1.022 171 S CA 1.181 59.335 58.200 -0.077 0.000 0.983 171 S CB -0.947 62.240 63.200 -0.023 0.000 0.803 171 S HN 1.437 nan 8.310 nan 0.000 0.480 172 G N 0.181 108.777 108.800 -0.340 0.000 2.201 172 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.212 172 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.212 172 G C -0.217 174.553 174.900 -0.216 0.000 0.994 172 G CA 0.083 45.016 45.100 -0.278 0.000 0.644 172 G HN 0.656 nan 8.290 nan 0.000 0.508 173 E N -0.290 119.794 120.200 -0.193 0.000 2.433 173 E HA 0.436 4.784 4.350 -0.002 0.000 0.278 173 E C -0.576 175.963 176.600 -0.102 0.000 0.976 173 E CA -1.001 55.333 56.400 -0.111 0.000 0.793 173 E CB 1.082 30.771 29.700 -0.018 0.000 1.311 173 E HN 0.242 nan 8.360 nan 0.000 0.460 174 Q N 0.963 120.733 119.800 -0.049 0.000 2.315 174 Q HA 0.087 4.426 4.340 -0.002 0.000 0.289 174 Q C -0.615 175.401 176.000 0.026 0.000 1.044 174 Q CA 0.826 56.627 55.803 -0.003 0.000 0.920 174 Q CB 0.620 29.380 28.738 0.038 0.000 1.214 174 Q HN 0.297 nan 8.270 nan 0.000 0.392 175 M N 3.539 123.178 119.600 0.065 0.000 2.181 175 M HA 0.244 4.723 4.480 -0.002 0.000 0.323 175 M C -1.317 175.088 176.300 0.175 0.000 1.004 175 M CA -1.102 54.253 55.300 0.093 0.000 0.941 175 M CB 1.080 33.739 32.600 0.098 0.000 1.579 175 M HN 0.510 nan 8.290 nan 0.000 0.427 176 L N 7.209 128.557 121.223 0.208 0.000 2.385 176 L HA 0.466 4.805 4.340 -0.002 0.000 0.281 176 L C -1.376 175.719 176.870 0.375 0.000 1.106 176 L CA 0.555 55.578 54.840 0.304 0.000 0.856 176 L CB 0.003 42.206 42.059 0.241 0.000 1.186 176 L HN 0.583 nan 8.230 nan 0.000 0.453 177 I N 5.960 126.778 120.570 0.414 0.000 2.493 177 I HA 0.437 4.606 4.170 -0.002 0.000 0.298 177 I C -0.417 176.032 176.117 0.553 0.000 0.998 177 I CA -0.552 61.017 61.300 0.448 0.000 1.137 177 I CB 1.830 40.089 38.000 0.432 0.000 1.310 177 I HN 0.506 nan 8.210 nan 0.000 0.445 178 I N 4.437 125.299 120.570 0.485 0.000 2.509 178 I HA 0.442 4.611 4.170 -0.002 0.000 0.293 178 I C -1.006 175.375 176.117 0.441 0.000 1.020 178 I CA -0.411 61.115 61.300 0.376 0.000 1.088 178 I CB 1.616 39.739 38.000 0.206 0.000 1.267 178 I HN 0.652 nan 8.210 nan 0.000 0.430 179 W N 4.262 125.688 121.300 0.210 0.000 3.017 179 W HA 0.938 5.597 4.660 -0.002 0.000 0.341 179 W C -0.733 175.866 176.519 0.132 0.000 1.180 179 W CA -1.021 56.419 57.345 0.159 0.000 1.097 179 W CB 0.943 30.526 29.460 0.204 0.000 1.468 179 W HN 0.567 nan 8.180 nan 0.000 0.584 180 G N 0.101 108.989 108.800 0.147 0.000 2.605 180 G HA2 0.666 4.625 3.960 -0.002 0.000 0.296 180 G HA3 0.666 4.625 3.960 -0.002 0.000 0.296 180 G C -2.299 172.462 174.900 -0.232 0.000 1.304 180 G CA -1.105 43.798 45.100 -0.328 0.000 0.941 180 G HN 0.665 nan 8.290 nan 0.000 0.475 181 V N 0.968 120.620 119.914 -0.437 0.000 2.540 181 V HA 0.362 4.481 4.120 -0.002 0.000 0.302 181 V C -0.464 175.287 176.094 -0.571 0.000 1.035 181 V CA -0.881 61.181 62.300 -0.397 0.000 0.873 181 V CB 1.609 33.222 31.823 -0.350 0.000 0.992 181 V HN 0.862 nan 8.190 nan 0.000 0.428 182 H N 5.212 123.963 119.070 -0.531 0.000 2.652 182 H HA 0.316 4.871 4.556 -0.002 0.000 0.298 182 H C -0.854 174.273 175.328 -0.335 0.000 1.076 182 H CA -0.709 55.080 56.048 -0.432 0.000 1.360 182 H CB 0.581 30.188 29.762 -0.259 0.000 1.421 182 H HN 0.683 nan 8.280 nan 0.000 0.464 183 H N 7.060 125.885 119.070 -0.408 0.000 2.820 183 H HA 0.185 4.740 4.556 -0.002 0.000 0.278 183 H C -2.217 172.831 175.328 -0.466 0.000 1.142 183 H CA -2.175 53.669 56.048 -0.340 0.000 1.346 183 H CB 0.795 30.464 29.762 -0.154 0.000 1.438 183 H HN 0.577 nan 8.280 nan 0.000 0.473 184 P HA -0.018 nan 4.420 nan 0.000 0.272 184 P C 0.925 178.237 177.300 0.021 0.000 1.254 184 P CA -0.103 62.918 63.100 -0.131 0.000 0.795 184 P CB 1.142 32.880 31.700 0.062 0.000 1.022 185 N N -0.379 118.373 118.700 0.086 0.000 2.405 185 N HA -0.021 4.718 4.740 -0.002 0.000 0.175 185 N C -0.762 174.782 175.510 0.057 0.000 1.051 185 N CA 0.282 53.375 53.050 0.073 0.000 0.899 185 N CB 0.151 38.692 38.487 0.091 0.000 1.000 185 N HN 0.494 nan 8.380 nan 0.000 0.451 186 D N -2.901 117.539 120.400 0.066 0.000 2.683 186 D HA 0.042 4.681 4.640 -0.002 0.000 0.246 186 D C -0.087 176.249 176.300 0.059 0.000 1.238 186 D CA -0.719 53.313 54.000 0.053 0.000 0.759 186 D CB 0.423 41.251 40.800 0.045 0.000 1.349 186 D HN -0.089 nan 8.370 nan 0.000 0.426 187 E N -0.257 119.971 120.200 0.047 0.000 2.204 187 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 187 E C 1.010 177.640 176.600 0.049 0.000 0.990 187 E CA 1.579 58.008 56.400 0.049 0.000 0.821 187 E CB 0.056 29.778 29.700 0.037 0.000 0.750 187 E HN 0.534 nan 8.360 nan 0.000 0.477 188 T N 0.444 115.022 114.554 0.040 0.000 2.708 188 T HA -0.170 4.179 4.350 -0.002 0.000 0.266 188 T C 1.624 176.342 174.700 0.030 0.000 1.037 188 T CA 1.351 63.469 62.100 0.029 0.000 1.146 188 T CB -0.185 68.696 68.868 0.022 0.000 0.865 188 T HN 0.264 nan 8.240 nan 0.000 0.435 189 E N 0.304 120.535 120.200 0.052 0.000 2.118 189 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 189 E C 2.339 178.977 176.600 0.063 0.000 0.992 189 E CA 1.126 57.565 56.400 0.065 0.000 0.804 189 E CB -0.039 29.739 29.700 0.129 0.000 0.741 189 E HN 0.325 nan 8.360 nan 0.000 0.458 190 Q N 0.853 120.721 119.800 0.114 0.000 2.030 190 Q HA -0.168 4.171 4.340 -0.002 0.000 0.204 190 Q C 1.964 178.030 176.000 0.110 0.000 0.986 190 Q CA 1.819 57.733 55.803 0.186 0.000 0.843 190 Q CB -0.025 28.809 28.738 0.160 0.000 0.904 190 Q HN 0.112 nan 8.270 nan 0.000 0.420 191 R N -0.803 119.729 120.500 0.055 0.000 2.090 191 R HA -0.037 4.302 4.340 -0.002 0.000 0.228 191 R C 2.257 178.543 176.300 -0.023 0.000 1.110 191 R CA 1.662 57.780 56.100 0.029 0.000 0.973 191 R CB -0.341 29.975 30.300 0.027 0.000 0.869 191 R HN 0.467 nan 8.270 nan 0.000 0.440 192 T N -0.001 114.522 114.554 -0.052 0.000 3.007 192 T HA -0.029 4.320 4.350 -0.002 0.000 0.270 192 T C 1.826 176.416 174.700 -0.184 0.000 1.107 192 T CA 0.809 62.853 62.100 -0.092 0.000 1.118 192 T CB -0.014 68.806 68.868 -0.080 0.000 0.889 192 T HN 0.130 nan 8.240 nan 0.000 0.506 193 L N -1.779 119.262 121.223 -0.303 0.000 2.362 193 L HA 0.284 4.623 4.340 -0.002 0.000 0.204 193 L C 1.583 178.114 176.870 -0.566 0.000 1.060 193 L CA 0.700 55.156 54.840 -0.640 0.000 0.827 193 L CB 0.163 41.529 42.059 -1.156 0.000 1.027 193 L HN 0.229 nan 8.230 nan 0.000 0.474 194 Y N -2.897 117.414 120.300 0.019 0.000 2.448 194 Y HA 0.173 4.722 4.550 -0.002 0.000 0.257 194 Y C 1.365 177.257 175.900 -0.013 0.000 1.089 194 Y CA -0.477 57.610 58.100 -0.021 0.000 1.245 194 Y CB 0.681 39.006 38.460 -0.224 0.000 1.282 194 Y HN -0.069 nan 8.280 nan 0.000 0.529 195 Q N -0.111 119.755 119.800 0.109 0.000 2.755 195 Q HA -0.272 4.067 4.340 -0.002 0.000 0.190 195 Q C -0.499 175.541 176.000 0.067 0.000 2.840 195 Q CA 1.992 57.842 55.803 0.079 0.000 0.265 195 Q CB -1.708 27.086 28.738 0.093 0.000 0.240 195 Q HN 0.657 nan 8.270 nan 0.000 0.447 196 N N 0.380 119.112 118.700 0.053 0.000 2.482 196 N HA 0.254 4.993 4.740 -0.002 0.000 0.260 196 N C 1.032 176.555 175.510 0.022 0.000 1.236 196 N CA 0.365 53.429 53.050 0.023 0.000 0.938 196 N CB 0.755 39.231 38.487 -0.019 0.000 1.128 196 N HN 0.041 nan 8.380 nan 0.000 0.448 197 V N -0.711 119.219 119.914 0.026 0.000 3.635 197 V HA 0.270 4.389 4.120 -0.002 0.000 0.266 197 V C 1.262 177.372 176.094 0.026 0.000 1.316 197 V CA 0.135 62.454 62.300 0.031 0.000 1.060 197 V CB 0.500 32.344 31.823 0.035 0.000 0.820 197 V HN 0.854 nan 8.190 nan 0.000 0.447 198 G N 2.128 110.946 108.800 0.031 0.000 4.486 198 G HA2 0.336 4.295 3.960 -0.002 0.000 0.306 198 G HA3 0.336 4.295 3.960 -0.002 0.000 0.306 198 G C 0.481 175.427 174.900 0.076 0.000 1.331 198 G CA 0.450 45.579 45.100 0.048 0.000 1.113 198 G HN 0.430 nan 8.290 nan 0.000 0.594 199 T N -1.092 113.469 114.554 0.012 0.000 2.748 199 T HA 0.562 4.911 4.350 -0.002 0.000 0.304 199 T C -0.059 174.683 174.700 0.070 0.000 1.041 199 T CA -0.216 61.853 62.100 -0.052 0.000 1.033 199 T CB 1.002 69.713 68.868 -0.260 0.000 0.995 199 T HN 0.703 nan 8.240 nan 0.000 0.536 200 Y N -2.436 117.812 120.300 -0.086 0.000 2.638 200 Y HA 0.732 5.281 4.550 -0.002 0.000 0.335 200 Y C -1.706 174.159 175.900 -0.059 0.000 1.155 200 Y CA -1.697 56.371 58.100 -0.054 0.000 1.046 200 Y CB 0.911 39.358 38.460 -0.023 0.000 1.303 200 Y HN 0.534 nan 8.280 nan 0.000 0.460 201 V N 1.591 121.525 119.914 0.033 0.000 2.638 201 V HA 0.638 4.757 4.120 -0.002 0.000 0.306 201 V C -0.840 175.326 176.094 0.119 0.000 1.052 201 V CA -0.544 61.743 62.300 -0.021 0.000 0.885 201 V CB 1.761 33.576 31.823 -0.012 0.000 0.999 201 V HN 0.835 nan 8.190 nan 0.000 0.424 202 S N 2.974 118.728 115.700 0.090 0.000 2.532 202 S HA 0.843 5.312 4.470 -0.002 0.000 0.299 202 S C -1.054 173.487 174.600 -0.099 0.000 1.105 202 S CA -0.419 57.825 58.200 0.074 0.000 1.018 202 S CB 1.676 64.995 63.200 0.197 0.000 1.021 202 S HN 0.490 nan 8.310 nan 0.000 0.483 203 V N 2.735 122.504 119.914 -0.242 0.000 2.686 203 V HA 0.899 5.018 4.120 -0.002 0.000 0.306 203 V C 0.252 176.115 176.094 -0.385 0.000 1.065 203 V CA -0.522 61.452 62.300 -0.544 0.000 0.894 203 V CB 1.804 32.962 31.823 -1.109 0.000 1.004 203 V HN 0.968 nan 8.190 nan 0.000 0.424 204 G N 1.818 110.379 108.800 -0.399 0.000 2.753 204 G HA2 0.721 4.680 3.960 -0.002 0.000 0.297 204 G HA3 0.721 4.680 3.960 -0.002 0.000 0.297 204 G C -0.638 174.140 174.900 -0.204 0.000 1.430 204 G CA 0.166 45.127 45.100 -0.232 0.000 1.040 204 G HN 0.885 nan 8.290 nan 0.000 0.530 205 T N -1.947 112.532 114.554 -0.125 0.000 2.676 205 T HA 0.557 4.906 4.350 -0.002 0.000 0.269 205 T C 1.379 176.055 174.700 -0.040 0.000 0.952 205 T CA 0.164 62.219 62.100 -0.075 0.000 1.040 205 T CB 1.233 70.076 68.868 -0.042 0.000 1.352 205 T HN 0.235 nan 8.240 nan 0.000 0.554 206 S N -0.326 115.365 115.700 -0.015 0.000 2.474 206 S HA 0.052 4.521 4.470 -0.002 0.000 0.235 206 S C 1.573 176.173 174.600 0.001 0.000 0.997 206 S CA 1.208 59.406 58.200 -0.003 0.000 0.949 206 S CB -0.515 62.693 63.200 0.013 0.000 0.766 206 S HN 0.794 nan 8.310 nan 0.000 0.517 207 T N 0.312 114.867 114.554 0.001 0.000 2.987 207 T HA 0.335 4.684 4.350 -0.002 0.000 0.248 207 T C -0.180 174.520 174.700 0.000 0.000 0.997 207 T CA -0.185 61.920 62.100 0.008 0.000 1.013 207 T CB 0.167 69.048 68.868 0.021 0.000 1.077 207 T HN 0.099 nan 8.240 nan 0.000 0.483 208 L N 3.054 124.271 121.223 -0.010 0.000 2.309 208 L HA 0.701 5.040 4.340 -0.002 0.000 0.282 208 L C -0.852 175.997 176.870 -0.036 0.000 1.036 208 L CA -0.478 54.354 54.840 -0.013 0.000 0.806 208 L CB 1.297 43.353 42.059 -0.006 0.000 1.220 208 L HN 0.022 nan 8.230 nan 0.000 0.429 209 N N 3.955 122.643 118.700 -0.019 0.000 2.558 209 N HA 0.405 5.144 4.740 -0.002 0.000 0.285 209 N C -1.667 173.843 175.510 -0.000 0.000 1.112 209 N CA -0.518 52.516 53.050 -0.027 0.000 0.857 209 N CB 0.921 39.396 38.487 -0.019 0.000 1.376 209 N HN 0.621 nan 8.380 nan 0.000 0.526 210 K N 2.522 122.920 120.400 -0.003 0.000 2.507 210 K HA 0.454 4.773 4.320 -0.002 0.000 0.251 210 K C -1.307 175.326 176.600 0.055 0.000 0.943 210 K CA -0.733 55.589 56.287 0.057 0.000 0.794 210 K CB 1.458 34.055 32.500 0.161 0.000 1.188 210 K HN 0.490 nan 8.250 nan 0.000 0.428 211 R N 2.323 122.866 120.500 0.070 0.000 2.437 211 R HA 0.405 4.744 4.340 -0.002 0.000 0.310 211 R C -1.334 175.033 176.300 0.112 0.000 0.955 211 R CA -0.407 55.747 56.100 0.090 0.000 0.851 211 R CB 1.681 32.008 30.300 0.045 0.000 1.161 211 R HN 0.628 nan 8.270 nan 0.000 0.446 212 S N 1.697 117.483 115.700 0.143 0.000 2.513 212 S HA 0.387 4.856 4.470 -0.002 0.000 0.299 212 S C -0.648 174.023 174.600 0.119 0.000 1.087 212 S CA -0.783 57.495 58.200 0.130 0.000 1.012 212 S CB 1.981 65.271 63.200 0.150 0.000 1.044 212 S HN 0.669 nan 8.310 nan 0.000 0.485 213 T N 0.246 114.862 114.554 0.104 0.000 2.797 213 T HA 0.644 4.993 4.350 -0.002 0.000 0.279 213 T C -3.071 171.689 174.700 0.100 0.000 0.991 213 T CA -2.481 59.673 62.100 0.089 0.000 0.979 213 T CB 0.841 69.756 68.868 0.078 0.000 0.943 213 T HN 0.203 nan 8.240 nan 0.000 0.444 214 P HA 0.296 nan 4.420 nan 0.000 0.269 214 P C -0.829 176.582 177.300 0.185 0.000 1.215 214 P CA -0.195 62.975 63.100 0.116 0.000 0.780 214 P CB 0.371 32.045 31.700 -0.043 0.000 0.898 215 D N 2.071 122.671 120.400 0.333 0.000 2.381 215 D HA 0.316 4.955 4.640 -0.002 0.000 0.235 215 D C -0.004 176.313 176.300 0.030 0.000 1.068 215 D CA -0.077 53.942 54.000 0.032 0.000 0.832 215 D CB 0.951 41.620 40.800 -0.217 0.000 1.101 215 D HN 0.233 nan 8.370 nan 0.000 0.515 216 I N 2.224 122.806 120.570 0.020 0.000 2.287 216 I HA 0.494 4.662 4.170 -0.002 0.000 0.290 216 I C 0.116 176.237 176.117 0.008 0.000 1.069 216 I CA -0.230 61.083 61.300 0.022 0.000 1.237 216 I CB 0.696 38.717 38.000 0.035 0.000 1.418 216 I HN 0.283 nan 8.210 nan 0.000 0.481 217 A N 4.017 126.838 122.820 0.003 0.000 2.609 217 A HA 0.678 4.997 4.320 -0.002 0.000 0.291 217 A C -0.464 177.124 177.584 0.008 0.000 1.096 217 A CA -0.531 51.505 52.037 -0.001 0.000 0.684 217 A CB 1.538 20.526 19.000 -0.019 0.000 1.282 217 A HN 0.393 nan 8.150 nan 0.000 0.412 218 T N 1.851 116.410 114.554 0.009 0.000 2.794 218 T HA 0.506 4.855 4.350 -0.002 0.000 0.296 218 T C 0.153 174.857 174.700 0.008 0.000 0.949 218 T CA 0.241 62.349 62.100 0.013 0.000 1.101 218 T CB -0.053 68.822 68.868 0.013 0.000 0.905 218 T HN 0.585 nan 8.240 nan 0.000 0.516 219 R N 2.930 123.438 120.500 0.013 0.000 2.912 219 R HA 0.525 4.864 4.340 -0.002 0.000 0.262 219 R C -2.861 173.445 176.300 0.011 0.000 1.057 219 R CA -2.310 53.796 56.100 0.009 0.000 0.981 219 R CB 0.374 30.679 30.300 0.009 0.000 1.201 219 R HN 0.330 nan 8.270 nan 0.000 0.484 220 P HA 0.040 nan 4.420 nan 0.000 0.268 220 P C -0.935 176.369 177.300 0.007 0.000 1.204 220 P CA -0.022 63.082 63.100 0.008 0.000 0.768 220 P CB 0.455 32.160 31.700 0.007 0.000 0.842 221 K N 1.371 121.774 120.400 0.005 0.000 2.326 221 K HA 0.347 4.666 4.320 -0.002 0.000 0.275 221 K C -0.521 176.076 176.600 -0.005 0.000 1.018 221 K CA -0.356 55.930 56.287 -0.001 0.000 0.962 221 K CB 0.536 33.036 32.500 0.000 0.000 0.953 221 K HN 0.172 nan 8.250 nan 0.000 0.475 222 V N 3.717 123.620 119.914 -0.017 0.000 2.525 222 V HA 0.090 4.209 4.120 -0.002 0.000 0.299 222 V C -0.329 175.742 176.094 -0.038 0.000 1.034 222 V CA -1.050 61.240 62.300 -0.017 0.000 0.863 222 V CB 1.420 33.238 31.823 -0.009 0.000 0.999 222 V HN 0.867 nan 8.190 nan 0.000 0.423 223 N N 3.606 122.291 118.700 -0.025 0.000 2.708 223 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 223 N C 1.101 176.585 175.510 -0.043 0.000 1.097 223 N CA 1.701 54.732 53.050 -0.032 0.000 0.710 223 N CB -1.068 37.394 38.487 -0.041 0.000 1.032 223 N HN 1.669 nan 8.380 nan 0.000 0.551 224 G N -1.694 107.088 108.800 -0.030 0.000 2.136 224 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.242 224 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.242 224 G C -0.260 174.625 174.900 -0.026 0.000 0.989 224 G CA 0.379 45.466 45.100 -0.020 0.000 0.682 224 G HN 0.435 nan 8.290 nan 0.000 0.522 225 L N -0.819 120.377 121.223 -0.046 0.000 2.436 225 L HA 0.627 4.966 4.340 -0.002 0.000 0.268 225 L C 1.369 178.231 176.870 -0.013 0.000 0.974 225 L CA -0.433 54.381 54.840 -0.043 0.000 0.826 225 L CB 1.916 43.881 42.059 -0.156 0.000 1.291 225 L HN 0.098 nan 8.230 nan 0.000 0.406 226 G N 0.557 109.372 108.800 0.025 0.000 2.712 226 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.212 226 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.212 226 G C 0.675 175.613 174.900 0.063 0.000 1.142 226 G CA 0.378 45.500 45.100 0.037 0.000 0.789 226 G HN 0.588 nan 8.290 nan 0.000 0.535 227 S N -0.031 115.733 115.700 0.107 0.000 2.645 227 S HA 0.750 5.219 4.470 -0.002 0.000 0.266 227 S C -0.091 174.634 174.600 0.208 0.000 1.258 227 S CA -0.588 57.723 58.200 0.187 0.000 0.990 227 S CB 1.765 65.210 63.200 0.409 0.000 0.967 227 S HN 0.144 nan 8.310 nan 0.000 0.556 228 R N -0.144 120.515 120.500 0.266 0.000 2.774 228 R HA 0.470 4.809 4.340 -0.002 0.000 0.272 228 R C -1.249 175.212 176.300 0.269 0.000 1.000 228 R CA -0.603 55.672 56.100 0.292 0.000 0.906 228 R CB 1.812 32.230 30.300 0.195 0.000 1.227 228 R HN 0.713 nan 8.270 nan 0.000 0.468 229 M N 1.269 120.985 119.600 0.193 0.000 2.243 229 M HA 0.328 4.807 4.480 -0.002 0.000 0.324 229 M C -0.299 175.737 176.300 -0.440 0.000 1.031 229 M CA -0.408 54.740 55.300 -0.254 0.000 0.949 229 M CB 2.341 34.683 32.600 -0.429 0.000 1.615 229 M HN 0.381 nan 8.290 nan 0.000 0.430 230 E N 3.376 123.250 120.200 -0.543 0.000 2.109 230 E HA 0.445 4.794 4.350 -0.002 0.000 0.278 230 E C -1.630 174.522 176.600 -0.748 0.000 0.954 230 E CA -0.346 55.796 56.400 -0.429 0.000 0.779 230 E CB 1.020 30.652 29.700 -0.113 0.000 1.093 230 E HN 0.438 nan 8.360 nan 0.000 0.401 231 F N 1.646 121.301 119.950 -0.492 0.000 2.432 231 F HA 0.440 4.965 4.527 -0.002 0.000 0.329 231 F C 0.522 175.789 175.800 -0.889 0.000 1.076 231 F CA -0.416 57.097 58.000 -0.811 0.000 1.018 231 F CB 2.002 40.288 39.000 -1.190 0.000 1.201 231 F HN 0.274 nan 8.300 nan 0.000 0.489 232 S N 1.111 116.302 115.700 -0.848 0.000 2.618 232 S HA 0.562 5.030 4.470 -0.002 0.000 0.277 232 S C -1.683 172.433 174.600 -0.807 0.000 1.138 232 S CA -0.847 56.836 58.200 -0.862 0.000 0.844 232 S CB 2.221 64.754 63.200 -1.111 0.000 1.127 232 S HN 0.712 nan 8.310 nan 0.000 0.474 233 W N 0.017 121.018 121.300 -0.498 0.000 3.038 233 W HA 0.826 5.485 4.660 -0.002 0.000 0.347 233 W C -1.156 175.478 176.519 0.191 0.000 1.219 233 W CA -0.768 56.542 57.345 -0.058 0.000 1.142 233 W CB 0.843 30.397 29.460 0.157 0.000 1.484 233 W HN 0.743 nan 8.180 nan 0.000 0.586 234 T N 0.424 115.323 114.554 0.575 0.000 2.830 234 T HA 0.454 4.803 4.350 -0.002 0.000 0.322 234 T C -1.946 173.025 174.700 0.451 0.000 1.501 234 T CA -0.673 61.640 62.100 0.355 0.000 1.036 234 T CB 1.495 70.560 68.868 0.329 0.000 1.379 234 T HN 0.482 nan 8.240 nan 0.000 0.493 235 L N 3.758 125.174 121.223 0.322 0.000 2.272 235 L HA 0.464 4.803 4.340 -0.002 0.000 0.284 235 L C -0.318 176.662 176.870 0.184 0.000 1.045 235 L CA -0.904 54.104 54.840 0.280 0.000 0.842 235 L CB 1.012 43.226 42.059 0.259 0.000 1.224 235 L HN 0.538 nan 8.230 nan 0.000 0.430 236 L N 4.125 125.456 121.223 0.178 0.000 2.485 236 L HA 0.131 4.470 4.340 -0.002 0.000 0.279 236 L C 0.346 177.262 176.870 0.075 0.000 1.124 236 L CA 0.264 55.178 54.840 0.123 0.000 0.888 236 L CB -0.091 42.059 42.059 0.151 0.000 1.217 236 L HN 0.408 nan 8.230 nan 0.000 0.464 237 D N 4.260 124.693 120.400 0.055 0.000 2.370 237 D HA -0.013 4.626 4.640 -0.002 0.000 0.235 237 D C 0.376 176.644 176.300 -0.053 0.000 1.228 237 D CA 0.481 54.494 54.000 0.022 0.000 0.884 237 D CB 0.457 41.285 40.800 0.047 0.000 1.201 237 D HN 0.507 nan 8.370 nan 0.000 0.456 238 M N 1.346 120.861 119.600 -0.141 0.000 2.303 238 M HA -0.013 4.466 4.480 -0.002 0.000 0.350 238 M C 0.027 176.123 176.300 -0.340 0.000 1.518 238 M CA 0.706 55.711 55.300 -0.492 0.000 1.070 238 M CB -0.049 32.122 32.600 -0.716 0.000 1.910 238 M HN 0.613 nan 8.290 nan 0.000 0.458 239 W N -0.307 120.986 121.300 -0.011 0.000 1.432 239 W HA -0.235 4.424 4.660 -0.002 0.000 0.247 239 W C 0.107 176.600 176.519 -0.043 0.000 1.009 239 W CA 0.111 57.434 57.345 -0.036 0.000 0.410 239 W CB -1.606 27.838 29.460 -0.025 0.000 2.021 239 W HN 0.502 nan 8.180 nan 0.000 1.167 240 D N 0.537 120.993 120.400 0.093 0.000 2.383 240 D HA 0.541 5.180 4.640 -0.002 0.000 0.248 240 D C 0.368 176.669 176.300 0.002 0.000 1.170 240 D CA 0.505 54.537 54.000 0.054 0.000 0.977 240 D CB 1.056 41.883 40.800 0.045 0.000 1.120 240 D HN -0.117 nan 8.370 nan 0.000 0.481 241 T N 1.203 115.751 114.554 -0.010 0.000 2.887 241 T HA 0.483 4.832 4.350 -0.002 0.000 0.288 241 T C -0.465 174.210 174.700 -0.040 0.000 1.021 241 T CA -0.560 61.517 62.100 -0.037 0.000 1.000 241 T CB 0.941 69.781 68.868 -0.046 0.000 1.034 241 T HN 0.336 nan 8.240 nan 0.000 0.467 242 I N 2.767 123.316 120.570 -0.034 0.000 2.404 242 I HA 0.472 4.641 4.170 -0.002 0.000 0.293 242 I C -1.047 174.922 176.117 -0.246 0.000 0.992 242 I CA -0.773 60.428 61.300 -0.166 0.000 1.149 242 I CB 1.014 38.906 38.000 -0.180 0.000 1.315 242 I HN 0.416 nan 8.210 nan 0.000 0.446 243 N N 7.489 125.973 118.700 -0.360 0.000 2.417 243 N HA 0.411 5.150 4.740 -0.002 0.000 0.274 243 N C -1.506 173.749 175.510 -0.426 0.000 0.987 243 N CA -0.114 52.778 53.050 -0.264 0.000 0.912 243 N CB 1.322 39.730 38.487 -0.131 0.000 1.177 243 N HN 0.364 nan 8.380 nan 0.000 0.490 244 F N 0.597 120.536 119.950 -0.017 0.000 2.436 244 F HA 0.381 4.907 4.527 -0.002 0.000 0.340 244 F C 0.792 176.612 175.800 0.034 0.000 1.113 244 F CA -0.571 57.413 58.000 -0.027 0.000 1.022 244 F CB 1.787 40.815 39.000 0.046 0.000 1.128 244 F HN 0.216 nan 8.300 nan 0.000 0.466 245 E N 2.290 122.607 120.200 0.196 0.000 2.291 245 E HA 0.444 4.793 4.350 -0.002 0.000 0.276 245 E C -1.772 174.851 176.600 0.039 0.000 0.896 245 E CA -0.375 56.115 56.400 0.149 0.000 0.774 245 E CB 1.997 31.793 29.700 0.160 0.000 1.227 245 E HN 0.564 nan 8.360 nan 0.000 0.413 246 S N 1.729 117.400 115.700 -0.049 0.000 2.536 246 S HA 0.321 4.790 4.470 -0.002 0.000 0.271 246 S C -0.011 174.449 174.600 -0.234 0.000 1.134 246 S CA -0.227 57.803 58.200 -0.282 0.000 0.897 246 S CB 1.545 64.635 63.200 -0.184 0.000 1.094 246 S HN 0.550 nan 8.310 nan 0.000 0.473 247 T N 0.347 114.543 114.554 -0.596 0.000 3.186 247 T HA 0.608 4.957 4.350 -0.002 0.000 0.257 247 T C 0.747 175.044 174.700 -0.672 0.000 1.029 247 T CA 0.236 62.131 62.100 -0.341 0.000 0.916 247 T CB -0.435 68.263 68.868 -0.284 0.000 1.041 247 T HN 1.518 nan 8.240 nan 0.000 0.562 248 G N 0.952 109.246 108.800 -0.842 0.000 2.316 248 G HA2 0.224 4.183 3.960 -0.002 0.000 0.468 248 G HA3 0.224 4.183 3.960 -0.002 0.000 0.468 248 G C -0.188 174.179 174.900 -0.887 0.000 1.523 248 G CA -0.394 43.960 45.100 -1.244 0.000 0.972 248 G HN 0.100 nan 8.290 nan 0.000 0.667 249 N N -2.257 115.700 118.700 -1.237 0.000 2.965 249 N HA -0.185 4.554 4.740 -0.002 0.000 0.232 249 N C 0.637 175.943 175.510 -0.340 0.000 0.913 249 N CA 1.085 53.653 53.050 -0.803 0.000 0.981 249 N CB -0.670 37.456 38.487 -0.601 0.000 1.077 249 N HN 1.112 nan 8.380 nan 0.000 0.589 250 L N 2.561 123.632 121.223 -0.255 0.000 2.453 250 L HA 0.241 4.580 4.340 -0.002 0.000 0.272 250 L C 0.092 176.873 176.870 -0.148 0.000 1.182 250 L CA 0.404 55.144 54.840 -0.167 0.000 0.858 250 L CB 0.347 42.290 42.059 -0.193 0.000 1.120 250 L HN 0.024 nan 8.230 nan 0.000 0.474 251 I N 6.236 126.738 120.570 -0.113 0.000 2.428 251 I HA 0.364 4.533 4.170 -0.002 0.000 0.279 251 I C 0.388 176.499 176.117 -0.011 0.000 1.040 251 I CA -0.479 60.783 61.300 -0.063 0.000 1.171 251 I CB 0.254 38.234 38.000 -0.033 0.000 1.312 251 I HN 0.758 nan 8.210 nan 0.000 0.470 252 A N 9.312 132.049 122.820 -0.138 0.000 2.371 252 A HA 0.694 5.013 4.320 -0.002 0.000 0.257 252 A C -2.336 175.215 177.584 -0.054 0.000 1.089 252 A CA -1.054 50.841 52.037 -0.236 0.000 0.794 252 A CB -0.112 18.680 19.000 -0.347 0.000 1.029 252 A HN 0.386 nan 8.150 nan 0.000 0.488 253 P HA 0.162 nan 4.420 nan 0.000 0.276 253 P C 0.136 177.440 177.300 0.006 0.000 1.230 253 P CA -0.015 63.111 63.100 0.044 0.000 0.776 253 P CB 1.080 32.843 31.700 0.105 0.000 0.888 254 E N 1.998 122.199 120.200 0.002 0.000 2.140 254 E HA -0.042 4.307 4.350 -0.002 0.000 0.191 254 E C -0.268 176.078 176.600 -0.424 0.000 0.973 254 E CA 0.633 56.908 56.400 -0.208 0.000 0.829 254 E CB 0.077 29.605 29.700 -0.287 0.000 0.781 254 E HN 0.439 nan 8.360 nan 0.000 0.466 255 Y N -1.164 119.055 120.300 -0.135 0.000 2.621 255 Y HA 0.660 5.210 4.550 -0.002 0.000 0.334 255 Y C 0.670 176.357 175.900 -0.354 0.000 1.074 255 Y CA -0.677 57.243 58.100 -0.299 0.000 1.149 255 Y CB 1.658 39.859 38.460 -0.430 0.000 1.302 255 Y HN -0.059 nan 8.280 nan 0.000 0.501 256 G N -0.302 108.302 108.800 -0.326 0.000 3.108 256 G HA2 0.688 4.647 3.960 -0.002 0.000 0.268 256 G HA3 0.688 4.647 3.960 -0.002 0.000 0.268 256 G C -2.131 172.306 174.900 -0.771 0.000 1.361 256 G CA -0.798 44.110 45.100 -0.320 0.000 1.047 256 G HN 0.335 nan 8.290 nan 0.000 0.540 257 F N 0.365 120.205 119.950 -0.183 0.000 2.828 257 F HA 0.373 4.899 4.527 -0.001 0.000 0.355 257 F C 0.202 175.773 175.800 -0.382 0.000 1.200 257 F CA -0.827 56.911 58.000 -0.436 0.000 1.062 257 F CB 2.028 40.683 39.000 -0.576 0.000 1.351 257 F HN 0.097 nan 8.300 nan 0.000 0.504 258 K N 4.243 124.497 120.400 -0.243 0.000 2.447 258 K HA 0.400 4.719 4.320 -0.002 0.000 0.281 258 K C -0.434 176.042 176.600 -0.205 0.000 1.031 258 K CA 0.206 56.404 56.287 -0.149 0.000 1.019 258 K CB 1.231 33.673 32.500 -0.098 0.000 0.918 258 K HN 0.661 nan 8.250 nan 0.000 0.476 259 I N 0.505 121.034 120.570 -0.067 0.000 2.647 259 I HA 0.314 4.483 4.170 -0.002 0.000 0.295 259 I C -1.346 174.788 176.117 0.028 0.000 1.078 259 I CA -0.392 60.905 61.300 -0.005 0.000 1.048 259 I CB 2.121 40.191 38.000 0.116 0.000 1.239 259 I HN 0.546 nan 8.210 nan 0.000 0.421 260 S N 7.085 122.804 115.700 0.031 0.000 2.736 260 S HA 0.568 5.037 4.470 -0.002 0.000 0.285 260 S C -1.420 173.171 174.600 -0.015 0.000 1.163 260 S CA -0.681 57.534 58.200 0.026 0.000 1.025 260 S CB 0.697 63.934 63.200 0.061 0.000 1.030 260 S HN 0.722 nan 8.310 nan 0.000 0.486 261 K N 2.834 123.219 120.400 -0.025 0.000 2.501 261 K HA 0.838 5.157 4.320 -0.002 0.000 0.252 261 K C -0.179 176.393 176.600 -0.046 0.000 0.934 261 K CA -0.952 55.298 56.287 -0.062 0.000 0.797 261 K CB 2.055 34.508 32.500 -0.079 0.000 1.270 261 K HN 0.561 nan 8.250 nan 0.000 0.431 262 R N 1.364 121.827 120.500 -0.063 0.000 1.188 262 R HA -0.055 4.284 4.340 -0.002 0.000 0.008 262 R C 0.045 176.276 176.300 -0.116 0.000 0.960 262 R CA 1.982 58.023 56.100 -0.099 0.000 2.021 262 R CB -1.548 28.672 30.300 -0.134 0.000 0.143 262 R HN 1.092 nan 8.270 nan 0.000 0.730 263 G N 0.067 108.790 108.800 -0.128 0.000 4.258 263 G HA2 0.311 4.270 3.960 -0.002 0.000 0.208 263 G HA3 0.311 4.270 3.960 -0.002 0.000 0.208 263 G C -0.167 174.658 174.900 -0.125 0.000 0.777 263 G CA 1.006 46.021 45.100 -0.143 0.000 0.836 263 G HN 1.554 nan 8.290 nan 0.000 0.499 264 S N -1.035 114.585 115.700 -0.133 0.000 3.025 264 S HA 0.143 4.612 4.470 -0.002 0.000 0.857 264 S C 0.018 174.615 174.600 -0.005 0.000 0.978 264 S CA 1.493 59.613 58.200 -0.134 0.000 1.339 264 S CB -0.910 62.212 63.200 -0.129 0.000 0.955 264 S HN 2.032 nan 8.310 nan 0.000 0.248 265 S N 3.992 119.714 115.700 0.036 0.000 4.383 265 S HA 1.003 5.472 4.470 -0.002 0.000 0.216 265 S C 0.544 175.239 174.600 0.158 0.000 1.122 265 S CA 0.648 59.000 58.200 0.254 0.000 1.745 265 S CB 0.945 64.319 63.200 0.290 0.000 1.094 265 S HN 2.387 nan 8.310 nan 0.000 0.754 266 G N 0.100 108.982 108.800 0.136 0.000 2.606 266 G HA2 0.568 4.527 3.960 -0.002 0.000 0.300 266 G HA3 0.568 4.527 3.960 -0.002 0.000 0.300 266 G C -1.908 173.028 174.900 0.060 0.000 1.360 266 G CA -0.718 44.427 45.100 0.074 0.000 0.783 266 G HN 0.650 nan 8.290 nan 0.000 0.484 267 I N 0.687 121.259 120.570 0.004 0.000 2.460 267 I HA 0.485 4.654 4.170 -0.002 0.000 0.298 267 I C -0.233 175.875 176.117 -0.015 0.000 0.989 267 I CA -0.624 60.662 61.300 -0.023 0.000 1.173 267 I CB 1.994 39.942 38.000 -0.086 0.000 1.338 267 I HN 0.407 nan 8.210 nan 0.000 0.456 268 M N 6.415 126.022 119.600 0.010 0.000 2.125 268 M HA 0.347 4.826 4.480 -0.002 0.000 0.321 268 M C -1.159 175.115 176.300 -0.043 0.000 0.983 268 M CA -0.779 54.512 55.300 -0.015 0.000 0.934 268 M CB 0.797 33.415 32.600 0.030 0.000 1.542 268 M HN 0.258 nan 8.290 nan 0.000 0.424 269 K N 3.593 123.959 120.400 -0.057 0.000 2.338 269 K HA 0.344 4.663 4.320 -0.002 0.000 0.290 269 K C -0.275 176.287 176.600 -0.063 0.000 1.069 269 K CA -0.009 56.245 56.287 -0.056 0.000 0.941 269 K CB 0.486 32.962 32.500 -0.039 0.000 1.023 269 K HN 0.784 nan 8.250 nan 0.000 0.477 270 T N 0.373 114.889 114.554 -0.063 0.000 2.769 270 T HA 0.287 4.636 4.350 -0.002 0.000 0.306 270 T C -0.381 174.284 174.700 -0.058 0.000 1.400 270 T CA -0.511 61.552 62.100 -0.063 0.000 1.007 270 T CB 1.112 69.941 68.868 -0.065 0.000 1.392 270 T HN 0.422 nan 8.240 nan 0.000 0.500 271 E N 0.424 120.593 120.200 -0.050 0.000 2.511 271 E HA 0.249 4.598 4.350 -0.002 0.000 0.209 271 E C 1.040 177.612 176.600 -0.047 0.000 0.986 271 E CA 0.017 56.389 56.400 -0.046 0.000 0.974 271 E CB 0.650 30.330 29.700 -0.033 0.000 1.030 271 E HN 0.732 nan 8.360 nan 0.000 0.490 272 G N 1.183 109.955 108.800 -0.047 0.000 2.563 272 G HA2 0.346 4.305 3.960 -0.002 0.000 0.283 272 G HA3 0.346 4.305 3.960 -0.002 0.000 0.283 272 G C -0.091 174.778 174.900 -0.052 0.000 1.309 272 G CA 0.143 45.218 45.100 -0.041 0.000 1.022 272 G HN 0.095 nan 8.290 nan 0.000 0.501 273 T N -2.329 112.197 114.554 -0.046 0.000 2.933 273 T HA 0.477 4.826 4.350 -0.002 0.000 0.305 273 T C -0.308 174.362 174.700 -0.049 0.000 1.092 273 T CA -0.767 61.297 62.100 -0.059 0.000 1.008 273 T CB 1.603 70.438 68.868 -0.055 0.000 1.102 273 T HN 0.643 nan 8.240 nan 0.000 0.469 274 L N 1.968 123.152 121.223 -0.066 0.000 2.536 274 L HA 0.235 4.574 4.340 -0.002 0.000 0.294 274 L C 1.002 177.854 176.870 -0.029 0.000 1.257 274 L CA 1.148 55.958 54.840 -0.050 0.000 0.850 274 L CB -0.062 41.950 42.059 -0.079 0.000 1.105 274 L HN 0.998 nan 8.230 nan 0.000 0.517 275 E N 1.562 121.754 120.200 -0.013 0.000 2.702 275 E HA 0.042 4.391 4.350 -0.002 0.000 0.225 275 E C -0.222 176.377 176.600 -0.002 0.000 0.942 275 E CA 0.316 56.712 56.400 -0.007 0.000 1.210 275 E CB 0.269 29.969 29.700 -0.000 0.000 1.143 275 E HN 0.810 nan 8.360 nan 0.000 0.544 276 N N 1.053 119.753 118.700 -0.000 0.000 2.746 276 N HA -0.158 4.581 4.740 -0.002 0.000 0.250 276 N C -0.873 174.642 175.510 0.008 0.000 1.055 276 N CA 0.797 53.849 53.050 0.003 0.000 0.699 276 N CB -1.898 36.589 38.487 -0.001 0.000 0.919 276 N HN 0.350 nan 8.380 nan 0.000 0.548 277 c N -1.670 116.938 118.600 0.014 0.000 2.967 277 c HA 0.932 5.501 4.570 -0.002 0.000 0.372 277 c C 0.325 174.427 174.090 0.021 0.000 1.455 277 c CA -1.036 55.301 56.329 0.014 0.000 1.638 277 c CB 1.444 43.962 42.510 0.013 0.000 2.096 277 c HN 0.603 nan 8.230 nan 0.000 0.466 278 E N -0.564 119.646 120.200 0.017 0.000 2.288 278 E HA 0.757 5.106 4.350 -0.002 0.000 0.268 278 E C -0.751 175.858 176.600 0.015 0.000 0.885 278 E CA 0.105 56.518 56.400 0.021 0.000 0.767 278 E CB 2.076 31.785 29.700 0.016 0.000 1.220 278 E HN 0.994 nan 8.360 nan 0.000 0.427 279 T N 1.957 116.522 114.554 0.019 0.000 2.786 279 T HA 0.376 4.725 4.350 -0.002 0.000 0.316 279 T C -0.521 174.180 174.700 0.002 0.000 1.503 279 T CA -0.519 61.581 62.100 -0.001 0.000 1.019 279 T CB 0.976 69.832 68.868 -0.020 0.000 1.415 279 T HN 0.470 nan 8.240 nan 0.000 0.496 280 K N 0.127 120.514 120.400 -0.021 0.000 2.374 280 K HA 0.391 4.710 4.320 -0.002 0.000 0.202 280 K C -0.350 176.208 176.600 -0.070 0.000 1.040 280 K CA -0.020 56.259 56.287 -0.013 0.000 1.085 280 K CB 0.731 33.225 32.500 -0.010 0.000 0.873 280 K HN 0.422 nan 8.250 nan 0.000 0.539 281 c N 1.597 120.128 118.600 -0.114 0.000 2.789 281 c HA 0.338 4.907 4.570 -0.002 0.000 0.367 281 c C -1.625 172.340 174.090 -0.207 0.000 1.062 281 c CA -0.656 55.558 56.329 -0.192 0.000 1.297 281 c CB 0.556 42.946 42.510 -0.200 0.000 1.794 281 c HN 0.277 nan 8.230 nan 0.000 0.474 282 Q N 3.212 122.844 119.800 -0.279 0.000 2.293 282 Q HA 0.741 5.080 4.340 -0.002 0.000 0.261 282 Q C 0.216 176.033 176.000 -0.305 0.000 0.960 282 Q CA 0.188 55.816 55.803 -0.291 0.000 0.882 282 Q CB 1.737 30.206 28.738 -0.449 0.000 1.275 282 Q HN 0.884 nan 8.270 nan 0.000 0.445 283 T N 0.307 114.705 114.554 -0.260 0.000 2.940 283 T HA 0.600 4.949 4.350 -0.002 0.000 0.288 283 T C -2.056 172.444 174.700 -0.333 0.000 1.045 283 T CA -2.171 59.750 62.100 -0.298 0.000 1.018 283 T CB 1.346 70.057 68.868 -0.262 0.000 1.151 283 T HN 0.438 nan 8.240 nan 0.000 0.529 284 P HA 0.193 nan 4.420 nan 0.000 0.234 284 P C 0.960 178.056 177.300 -0.340 0.000 1.167 284 P CA 0.534 63.393 63.100 -0.401 0.000 0.763 284 P CB -0.035 31.346 31.700 -0.532 0.000 0.835 285 L N -3.063 117.922 121.223 -0.397 0.000 2.590 285 L HA 0.426 4.765 4.340 -0.002 0.000 0.227 285 L C 1.047 177.720 176.870 -0.330 0.000 1.099 285 L CA 0.067 54.679 54.840 -0.380 0.000 0.872 285 L CB 0.022 41.743 42.059 -0.564 0.000 1.088 285 L HN 0.043 nan 8.230 nan 0.000 0.479 286 G N -0.210 108.452 108.800 -0.230 0.000 2.361 286 G HA2 0.359 4.318 3.960 -0.002 0.000 0.305 286 G HA3 0.359 4.318 3.960 -0.002 0.000 0.305 286 G C -1.720 173.157 174.900 -0.039 0.000 1.367 286 G CA -0.313 44.778 45.100 -0.015 0.000 0.951 286 G HN 0.041 nan 8.290 nan 0.000 0.615 287 A N -0.467 122.364 122.820 0.018 0.000 2.304 287 A HA 0.840 5.159 4.320 -0.002 0.000 0.301 287 A C 0.121 177.706 177.584 0.002 0.000 1.132 287 A CA -0.454 51.566 52.037 -0.027 0.000 0.819 287 A CB 0.492 19.479 19.000 -0.022 0.000 1.094 287 A HN 0.896 nan 8.150 nan 0.000 0.492 288 I N 1.420 121.956 120.570 -0.055 0.000 2.437 288 I HA 0.311 4.480 4.170 -0.002 0.000 0.298 288 I C -0.167 175.917 176.117 -0.055 0.000 0.984 288 I CA -0.456 60.814 61.300 -0.050 0.000 1.214 288 I CB 1.875 39.795 38.000 -0.133 0.000 1.365 288 I HN 0.740 nan 8.210 nan 0.000 0.469 289 N N 3.401 122.081 118.700 -0.033 0.000 2.607 289 N HA 0.368 5.107 4.740 -0.002 0.000 0.271 289 N C -1.212 174.283 175.510 -0.026 0.000 1.142 289 N CA -0.190 52.841 53.050 -0.031 0.000 0.810 289 N CB 1.294 39.771 38.487 -0.017 0.000 1.306 289 N HN 0.649 nan 8.380 nan 0.000 0.536 290 T N -0.143 114.388 114.554 -0.038 0.000 2.821 290 T HA 0.429 4.778 4.350 -0.002 0.000 0.306 290 T C 0.580 175.254 174.700 -0.043 0.000 1.313 290 T CA -0.165 61.916 62.100 -0.031 0.000 1.012 290 T CB 1.004 69.859 68.868 -0.022 0.000 1.298 290 T HN 0.428 nan 8.240 nan 0.000 0.502 291 T N 0.518 115.049 114.554 -0.038 0.000 3.023 291 T HA 0.404 4.753 4.350 -0.002 0.000 0.253 291 T C 0.976 175.634 174.700 -0.070 0.000 1.038 291 T CA -0.210 61.859 62.100 -0.051 0.000 0.962 291 T CB -0.308 68.538 68.868 -0.037 0.000 1.018 291 T HN 0.439 nan 8.240 nan 0.000 0.521 292 L N 1.986 123.176 121.223 -0.055 0.000 2.506 292 L HA 0.175 4.514 4.340 -0.002 0.000 0.281 292 L C -1.254 175.516 176.870 -0.167 0.000 1.228 292 L CA -1.492 53.309 54.840 -0.066 0.000 0.850 292 L CB 0.407 42.467 42.059 0.002 0.000 1.110 292 L HN 0.005 nan 8.230 nan 0.000 0.496 293 P HA -0.020 nan 4.420 nan 0.000 0.220 293 P C -0.556 176.160 177.300 -0.972 0.000 1.152 293 P CA 1.200 63.841 63.100 -0.765 0.000 0.812 293 P CB 0.275 31.292 31.700 -1.138 0.000 0.792 294 F N -1.982 117.948 119.950 -0.033 0.000 2.599 294 F HA 0.513 5.031 4.527 -0.014 0.000 0.311 294 F C 0.524 176.364 175.800 0.066 0.000 1.076 294 F CA -1.088 56.894 58.000 -0.031 0.000 0.937 294 F CB 1.383 40.347 39.000 -0.061 0.000 1.282 294 F HN -0.139 nan 8.300 nan 0.000 0.460 295 H N -1.056 118.106 119.070 0.153 0.000 2.946 295 H HA 0.571 5.126 4.556 -0.002 0.000 0.365 295 H C -0.945 174.460 175.328 0.127 0.000 1.197 295 H CA -1.048 55.076 56.048 0.127 0.000 1.131 295 H CB 1.691 31.521 29.762 0.112 0.000 1.849 295 H HN 0.438 nan 8.280 nan 0.000 0.555 296 N N 1.400 120.102 118.700 0.004 0.000 2.240 296 N HA 0.036 4.775 4.740 -0.002 0.000 0.240 296 N C 0.071 175.735 175.510 0.258 0.000 1.277 296 N CA -0.010 53.010 53.050 -0.050 0.000 0.873 296 N CB -0.006 38.430 38.487 -0.084 0.000 1.222 296 N HN 0.388 nan 8.380 nan 0.000 0.507 297 V N 0.149 120.338 119.914 0.459 0.000 2.261 297 V HA -0.094 4.025 4.120 -0.002 0.000 0.246 297 V C 0.613 176.905 176.094 0.330 0.000 1.047 297 V CA 1.721 64.254 62.300 0.389 0.000 1.015 297 V CB -0.639 31.402 31.823 0.363 0.000 0.642 297 V HN 0.632 nan 8.190 nan 0.000 0.446 298 H N -1.559 117.635 119.070 0.206 0.000 3.121 298 H HA 0.183 4.738 4.556 -0.002 0.000 0.337 298 H C -2.418 172.630 175.328 -0.466 0.000 1.198 298 H CA -0.790 55.209 56.048 -0.082 0.000 1.274 298 H CB 2.344 32.046 29.762 -0.101 0.000 1.954 298 H HN -0.096 nan 8.280 nan 0.000 0.531 299 P HA 0.023 nan 4.420 nan 0.000 0.222 299 P C 0.566 177.712 177.300 -0.257 0.000 1.153 299 P CA 0.485 63.023 63.100 -0.938 0.000 0.798 299 P CB 0.901 32.198 31.700 -0.672 0.000 0.796 300 L N 1.671 122.951 121.223 0.095 0.000 2.466 300 L HA 0.183 4.522 4.340 -0.002 0.000 0.248 300 L C 0.712 177.522 176.870 -0.099 0.000 1.240 300 L CA -0.377 54.469 54.840 0.010 0.000 1.180 300 L CB -0.570 41.517 42.059 0.047 0.000 1.413 300 L HN -0.004 nan 8.230 nan 0.000 0.406 301 T N -1.456 113.020 114.554 -0.130 0.000 2.927 301 T HA 0.705 5.054 4.350 -0.002 0.000 0.281 301 T C -0.094 174.441 174.700 -0.275 0.000 0.998 301 T CA -0.637 61.338 62.100 -0.209 0.000 1.019 301 T CB 2.310 71.056 68.868 -0.204 0.000 1.061 301 T HN 0.150 nan 8.240 nan 0.000 0.518 302 I N 1.216 121.563 120.570 -0.371 0.000 2.478 302 I HA 0.633 4.802 4.170 -0.002 0.000 0.287 302 I C 0.668 176.446 176.117 -0.564 0.000 1.042 302 I CA -0.379 60.632 61.300 -0.482 0.000 1.067 302 I CB 1.407 39.116 38.000 -0.486 0.000 1.233 302 I HN 1.174 nan 8.210 nan 0.000 0.431 303 G N 5.496 113.780 108.800 -0.859 0.000 2.247 303 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.229 303 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.229 303 G C -1.479 173.100 174.900 -0.535 0.000 1.345 303 G CA -0.834 43.832 45.100 -0.724 0.000 1.100 303 G HN 0.541 nan 8.290 nan 0.000 0.473 304 E N -0.118 119.952 120.200 -0.216 0.000 2.073 304 E HA 0.544 4.893 4.350 -0.002 0.000 0.269 304 E C -0.836 175.670 176.600 -0.156 0.000 0.917 304 E CA -0.457 55.864 56.400 -0.132 0.000 0.757 304 E CB 1.410 31.095 29.700 -0.026 0.000 1.111 304 E HN 0.565 nan 8.360 nan 0.000 0.410 305 c N 3.489 121.983 118.600 -0.177 0.000 2.614 305 c HA 0.525 5.094 4.570 -0.002 0.000 0.320 305 c C -2.166 171.833 174.090 -0.150 0.000 1.200 305 c CA -1.765 54.448 56.329 -0.194 0.000 1.700 305 c CB 1.272 43.641 42.510 -0.235 0.000 2.275 305 c HN 0.617 nan 8.230 nan 0.000 0.492 306 P HA 0.160 nan 4.420 nan 0.000 0.271 306 P C -0.883 176.431 177.300 0.023 0.000 1.233 306 P CA -0.225 62.826 63.100 -0.081 0.000 0.789 306 P CB 0.406 32.119 31.700 0.021 0.000 0.951 307 K N 1.154 121.436 120.400 -0.198 0.000 2.416 307 K HA 0.069 4.388 4.320 -0.002 0.000 0.283 307 K C -0.410 176.213 176.600 0.038 0.000 1.037 307 K CA 0.113 56.253 56.287 -0.245 0.000 0.995 307 K CB -0.835 31.194 32.500 -0.786 0.000 0.938 307 K HN 0.325 nan 8.250 nan 0.000 0.475 308 Y N 3.397 123.637 120.300 -0.100 0.000 2.544 308 Y HA 0.271 4.822 4.550 0.000 0.000 0.330 308 Y C -0.246 175.588 175.900 -0.110 0.000 1.136 308 Y CA 0.097 58.024 58.100 -0.289 0.000 1.417 308 Y CB 0.408 38.771 38.460 -0.161 0.000 1.229 308 Y HN 0.304 nan 8.280 nan 0.000 0.532 309 V N 7.170 126.626 119.914 -0.763 0.000 3.007 309 V HA 0.274 4.393 4.120 -0.002 0.000 0.311 309 V C 0.205 175.912 176.094 -0.645 0.000 1.120 309 V CA -1.085 60.926 62.300 -0.482 0.000 0.980 309 V CB 2.406 34.075 31.823 -0.257 0.000 1.033 309 V HN 0.812 nan 8.190 nan 0.000 0.429 310 K N 1.338 121.508 120.400 -0.383 0.000 2.487 310 K HA 0.189 4.508 4.320 -0.002 0.000 0.192 310 K C 0.526 177.011 176.600 -0.192 0.000 1.027 310 K CA 0.006 56.121 56.287 -0.287 0.000 1.054 310 K CB 0.171 32.579 32.500 -0.153 0.000 0.824 310 K HN 0.689 nan 8.250 nan 0.000 0.510 311 S N 0.713 116.298 115.700 -0.191 0.000 2.593 311 S HA 0.060 4.529 4.470 -0.002 0.000 0.269 311 S C 0.815 175.361 174.600 -0.089 0.000 1.334 311 S CA -0.427 57.697 58.200 -0.127 0.000 1.015 311 S CB 1.358 64.477 63.200 -0.136 0.000 0.912 311 S HN 0.210 nan 8.310 nan 0.000 0.541 312 E N 0.563 120.728 120.200 -0.057 0.000 2.216 312 E HA 0.052 4.401 4.350 -0.002 0.000 0.192 312 E C 0.139 176.729 176.600 -0.018 0.000 0.973 312 E CA 0.449 56.831 56.400 -0.030 0.000 0.851 312 E CB 0.279 29.967 29.700 -0.020 0.000 0.804 312 E HN 0.646 nan 8.360 nan 0.000 0.477 313 K N -0.343 120.041 120.400 -0.027 0.000 2.568 313 K HA 0.446 4.765 4.320 -0.002 0.000 0.273 313 K C -1.314 175.270 176.600 -0.025 0.000 0.951 313 K CA -0.665 55.614 56.287 -0.013 0.000 0.854 313 K CB 1.283 33.781 32.500 -0.004 0.000 1.424 313 K HN -0.128 nan 8.250 nan 0.000 0.427 314 L N 2.324 123.545 121.223 -0.004 0.000 2.489 314 L HA 0.298 4.637 4.340 -0.002 0.000 0.257 314 L C -1.276 175.608 176.870 0.024 0.000 1.215 314 L CA -0.924 53.912 54.840 -0.008 0.000 0.915 314 L CB 1.909 43.962 42.059 -0.009 0.000 1.146 314 L HN 0.418 nan 8.230 nan 0.000 0.494 315 V N 3.057 122.980 119.914 0.015 0.000 2.364 315 V HA 0.309 4.428 4.120 -0.002 0.000 0.272 315 V C 0.002 176.114 176.094 0.031 0.000 1.036 315 V CA -0.464 61.854 62.300 0.029 0.000 0.880 315 V CB 2.011 33.849 31.823 0.024 0.000 0.991 315 V HN 0.314 nan 8.190 nan 0.000 0.460 316 L N 5.166 126.416 121.223 0.046 0.000 2.276 316 L HA 0.679 5.018 4.340 -0.002 0.000 0.286 316 L C 0.664 177.571 176.870 0.060 0.000 1.061 316 L CA -0.018 54.850 54.840 0.047 0.000 0.807 316 L CB 1.098 43.189 42.059 0.053 0.000 1.177 316 L HN 0.764 nan 8.230 nan 0.000 0.429 317 A N 2.946 125.799 122.820 0.056 0.000 2.425 317 A HA 0.502 4.821 4.320 -0.002 0.000 0.249 317 A C 0.876 178.527 177.584 0.113 0.000 1.084 317 A CA 0.492 52.576 52.037 0.078 0.000 0.781 317 A CB 0.064 19.100 19.000 0.061 0.000 1.019 317 A HN 0.924 nan 8.150 nan 0.000 0.490 318 T N 0.158 114.815 114.554 0.171 0.000 3.115 318 T HA 0.365 4.714 4.350 -0.002 0.000 0.256 318 T C 1.141 176.022 174.700 0.302 0.000 0.970 318 T CA 0.582 62.824 62.100 0.237 0.000 1.010 318 T CB -0.591 68.432 68.868 0.258 0.000 1.151 318 T HN 1.025 nan 8.240 nan 0.000 0.479 319 G N 2.229 111.205 108.800 0.293 0.000 2.508 319 G HA2 0.639 4.598 3.960 -0.002 0.000 0.278 319 G HA3 0.639 4.598 3.960 -0.002 0.000 0.278 319 G C -0.081 174.552 174.900 -0.444 0.000 1.389 319 G CA -0.817 44.320 45.100 0.061 0.000 1.050 319 G HN 0.688 nan 8.290 nan 0.000 0.522 320 L N -2.472 118.334 121.223 -0.695 0.000 2.440 320 L HA 0.683 5.022 4.340 -0.002 0.000 0.262 320 L C 0.855 177.595 176.870 -0.216 0.000 1.072 320 L CA -1.283 53.224 54.840 -0.556 0.000 0.798 320 L CB 0.730 42.392 42.059 -0.660 0.000 1.307 320 L HN 0.413 nan 8.230 nan 0.000 0.475 321 R N 1.535 121.929 120.500 -0.176 0.000 2.480 321 R HA -0.035 4.304 4.340 -0.002 0.000 0.303 321 R C -0.388 175.858 176.300 -0.090 0.000 0.985 321 R CA -0.022 56.008 56.100 -0.116 0.000 1.051 321 R CB 0.019 30.245 30.300 -0.124 0.000 0.935 321 R HN 0.690 nan 8.270 nan 0.000 0.410 322 N N 4.119 122.783 118.700 -0.060 0.000 2.402 322 N HA 0.078 4.816 4.740 -0.002 0.000 0.252 322 N C -1.425 174.072 175.510 -0.021 0.000 1.118 322 N CA -0.213 52.812 53.050 -0.042 0.000 0.945 322 N CB 0.996 39.446 38.487 -0.061 0.000 1.147 322 N HN 0.276 nan 8.380 nan 0.000 0.495 323 V N 6.242 126.167 119.914 0.019 0.000 2.311 323 V HA 0.371 4.490 4.120 -0.002 0.000 0.275 323 V C -1.683 174.409 176.094 -0.002 0.000 1.022 323 V CA -1.493 60.821 62.300 0.024 0.000 0.830 323 V CB 0.991 32.865 31.823 0.085 0.000 1.012 323 V HN 0.597 nan 8.190 nan 0.000 0.452 331 L N 0.094 121.260 121.223 -0.095 0.000 2.137 331 L HA 0.027 4.366 4.340 -0.002 0.000 0.213 331 L C 2.119 178.673 176.870 -0.527 0.000 1.085 331 L CA 1.859 56.498 54.840 -0.334 0.000 0.760 331 L CB -0.714 41.067 42.059 -0.462 0.000 0.893 331 L HN 0.584 nan 8.230 nan 0.000 0.434 332 F N -1.566 118.357 119.950 -0.046 0.000 2.695 332 F HA 0.362 4.883 4.527 -0.009 0.000 0.303 332 F C 1.853 177.644 175.800 -0.016 0.000 1.091 332 F CA 0.441 58.422 58.000 -0.032 0.000 1.300 332 F CB -0.180 38.792 39.000 -0.047 0.000 1.071 332 F HN 0.097 nan 8.300 nan 0.000 0.578 333 G N 0.444 109.280 108.800 0.060 0.000 2.162 333 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.260 333 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.260 333 G C 1.096 175.979 174.900 -0.029 0.000 0.976 333 G CA 0.514 45.640 45.100 0.043 0.000 0.655 333 G HN 0.561 nan 8.290 nan 0.000 0.533 334 A N -0.531 122.187 122.820 -0.170 0.000 1.909 334 A HA 0.677 4.996 4.320 -0.002 0.000 0.210 334 A C 1.152 178.419 177.584 -0.529 0.000 1.273 334 A CA 0.851 52.539 52.037 -0.582 0.000 0.654 334 A CB 0.123 18.861 19.000 -0.438 0.000 0.945 334 A HN 0.686 nan 8.150 nan 0.000 0.471 335 I N 0.283 120.595 120.570 -0.431 0.000 2.496 335 I HA 0.312 4.481 4.170 -0.002 0.000 0.285 335 I C 1.205 177.150 176.117 -0.286 0.000 1.080 335 I CA 0.614 61.584 61.300 -0.551 0.000 1.404 335 I CB 0.999 38.549 38.000 -0.750 0.000 1.403 335 I HN 0.569 nan 8.210 nan 0.000 0.539 336 A N 4.317 127.056 122.820 -0.135 0.000 2.783 336 A HA -0.163 4.156 4.320 -0.002 0.000 0.292 336 A C 0.803 178.333 177.584 -0.090 0.000 1.495 336 A CA 1.105 53.102 52.037 -0.067 0.000 0.787 336 A CB -2.094 16.862 19.000 -0.072 0.000 1.017 336 A HN 1.046 nan 8.150 nan 0.000 0.516 337 G N -1.266 107.450 108.800 -0.140 0.000 3.359 337 G HA2 0.515 4.474 3.960 -0.002 0.000 0.187 337 G HA3 0.515 4.474 3.960 -0.002 0.000 0.187 337 G C 0.614 175.453 174.900 -0.103 0.000 1.294 337 G CA 0.186 45.218 45.100 -0.113 0.000 0.769 337 G HN 1.165 nan 8.290 nan 0.000 0.733 338 F N 0.599 120.500 119.950 -0.081 0.000 2.546 338 F HA 0.415 4.941 4.527 -0.002 0.000 0.298 338 F C 0.714 176.448 175.800 -0.111 0.000 1.120 338 F CA -0.144 57.793 58.000 -0.104 0.000 1.456 338 F CB -0.266 38.644 39.000 -0.150 0.000 1.088 338 F HN -0.103 nan 8.300 nan 0.000 0.572 339 I N 1.835 122.075 120.570 -0.550 0.000 2.361 339 I HA 0.153 4.322 4.170 -0.002 0.000 0.282 339 I C 0.743 176.774 176.117 -0.144 0.000 1.075 339 I CA -0.312 60.800 61.300 -0.314 0.000 1.205 339 I CB 0.796 38.547 38.000 -0.416 0.000 1.406 339 I HN 0.150 nan 8.210 nan 0.000 0.481 340 E N 3.791 123.942 120.200 -0.081 0.000 2.114 340 E HA -0.129 4.220 4.350 -0.002 0.000 0.199 340 E C 1.119 177.709 176.600 -0.017 0.000 1.008 340 E CA 1.023 57.400 56.400 -0.038 0.000 0.810 340 E CB 0.173 29.861 29.700 -0.019 0.000 0.739 340 E HN 0.801 nan 8.360 nan 0.000 0.456 341 G N -0.958 107.790 108.800 -0.085 0.000 2.727 341 G HA2 0.532 4.491 3.960 -0.002 0.000 0.289 341 G HA3 0.532 4.491 3.960 -0.002 0.000 0.289 341 G C -0.658 173.937 174.900 -0.509 0.000 1.418 341 G CA -0.363 44.669 45.100 -0.114 0.000 0.818 341 G HN 0.194 nan 8.290 nan 0.000 0.486 342 G N -1.789 106.772 108.800 -0.398 0.000 2.557 342 G HA2 0.520 4.479 3.960 -0.002 0.000 0.302 342 G HA3 0.520 4.479 3.960 -0.002 0.000 0.302 342 G C -1.345 173.393 174.900 -0.271 0.000 1.311 342 G CA -0.592 44.108 45.100 -0.666 0.000 1.030 342 G HN 0.383 nan 8.290 nan 0.000 0.509 343 W N 0.491 121.604 121.300 -0.312 0.000 2.393 343 W HA 0.422 5.082 4.660 0.001 0.000 0.315 343 W C 0.927 177.251 176.519 -0.325 0.000 1.009 343 W CA -1.057 56.114 57.345 -0.290 0.000 1.313 343 W CB 0.935 30.214 29.460 -0.302 0.000 1.269 343 W HN 0.658 nan 8.180 nan 0.000 0.420 344 Q N 1.285 121.042 119.800 -0.072 0.000 2.291 344 Q HA -0.075 4.264 4.340 -0.002 0.000 0.205 344 Q C 2.015 177.921 176.000 -0.156 0.000 0.970 344 Q CA 1.403 57.125 55.803 -0.135 0.000 0.876 344 Q CB 0.159 28.846 28.738 -0.086 0.000 0.935 344 Q HN 0.713 nan 8.270 nan 0.000 0.455 345 G N 0.497 109.097 108.800 -0.335 0.000 2.572 345 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.216 345 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.216 345 G C 0.556 175.104 174.900 -0.586 0.000 1.133 345 G CA -0.259 44.519 45.100 -0.537 0.000 0.791 345 G HN 0.205 nan 8.290 nan 0.000 0.538 346 M N 1.498 120.844 119.600 -0.423 0.000 2.077 346 M HA 0.462 4.941 4.480 -0.002 0.000 0.348 346 M C 0.282 176.682 176.300 0.166 0.000 1.252 346 M CA -0.223 55.055 55.300 -0.036 0.000 1.096 346 M CB 0.567 33.290 32.600 0.206 0.000 1.568 346 M HN 0.092 nan 8.290 nan 0.000 0.456 347 I N 1.547 122.183 120.570 0.111 0.000 4.227 347 I HA 0.148 4.317 4.170 -0.002 0.000 0.334 347 I C 0.537 176.647 176.117 -0.012 0.000 1.341 347 I CA -0.288 61.069 61.300 0.095 0.000 1.123 347 I CB 0.010 38.051 38.000 0.069 0.000 1.097 347 I HN 0.502 nan 8.210 nan 0.000 0.399 348 D N 2.144 122.546 120.400 0.003 0.000 2.317 348 D HA 0.175 4.814 4.640 -0.002 0.000 0.211 348 D C 1.136 177.354 176.300 -0.138 0.000 0.966 348 D CA 0.876 54.847 54.000 -0.049 0.000 0.876 348 D CB 0.525 41.332 40.800 0.012 0.000 0.927 348 D HN 0.462 nan 8.370 nan 0.000 0.519 349 G N -1.280 107.435 108.800 -0.142 0.000 2.490 349 G HA2 0.164 4.123 3.960 -0.002 0.000 0.308 349 G HA3 0.164 4.123 3.960 -0.002 0.000 0.308 349 G C -0.755 174.038 174.900 -0.178 0.000 1.286 349 G CA -0.661 44.285 45.100 -0.255 0.000 0.825 349 G HN -0.122 nan 8.290 nan 0.000 0.479 350 W N -0.151 120.950 121.300 -0.331 0.000 2.488 350 W HA 0.277 4.937 4.660 0.000 0.000 0.304 350 W C 0.477 176.834 176.519 -0.270 0.000 1.175 350 W CA 0.725 57.819 57.345 -0.419 0.000 1.365 350 W CB -0.445 28.517 29.460 -0.830 0.000 1.131 350 W HN 0.364 nan 8.180 nan 0.000 0.520 351 Y N -0.457 120.008 120.300 0.275 0.000 2.446 351 Y HA 0.698 5.246 4.550 -0.004 0.000 0.338 351 Y C 0.772 176.696 175.900 0.040 0.000 1.055 351 Y CA -0.672 57.499 58.100 0.118 0.000 1.101 351 Y CB 1.486 39.979 38.460 0.055 0.000 1.221 351 Y HN -0.111 nan 8.280 nan 0.000 0.460 352 G N 0.516 109.392 108.800 0.127 0.000 2.489 352 G HA2 0.487 4.446 3.960 -0.002 0.000 0.305 352 G HA3 0.487 4.446 3.960 -0.002 0.000 0.305 352 G C -2.365 172.598 174.900 0.105 0.000 1.311 352 G CA -0.996 44.115 45.100 0.018 0.000 0.813 352 G HN 0.454 nan 8.290 nan 0.000 0.480 353 Y N -1.155 119.466 120.300 0.535 0.000 2.487 353 Y HA 0.654 5.204 4.550 -0.001 0.000 0.337 353 Y C 1.055 177.270 175.900 0.525 0.000 1.076 353 Y CA -0.497 57.931 58.100 0.547 0.000 1.115 353 Y CB 2.328 41.000 38.460 0.354 0.000 1.235 353 Y HN 0.801 nan 8.280 nan 0.000 0.468 354 H N 0.199 119.529 119.070 0.433 0.000 2.320 354 H HA 0.091 4.646 4.556 -0.002 0.000 0.318 354 H C -0.390 174.968 175.328 0.050 0.000 1.098 354 H CA 1.477 57.485 56.048 -0.067 0.000 1.569 354 H CB 0.293 29.782 29.762 -0.456 0.000 1.506 354 H HN 0.716 nan 8.280 nan 0.000 0.632 355 H N -0.060 119.066 119.070 0.093 0.000 3.784 355 H HA -0.153 4.401 4.556 -0.002 0.000 0.307 355 H C -1.532 173.734 175.328 -0.102 0.000 0.816 355 H CA 0.584 56.657 56.048 0.042 0.000 0.907 355 H CB -1.591 28.187 29.762 0.027 0.000 1.406 355 H HN 0.355 nan 8.280 nan 0.000 0.331 356 S N 4.099 119.716 115.700 -0.137 0.000 2.438 356 S HA 0.423 4.892 4.470 -0.002 0.000 0.316 356 S C -0.184 174.362 174.600 -0.089 0.000 1.084 356 S CA -0.620 57.456 58.200 -0.206 0.000 1.107 356 S CB 0.941 64.116 63.200 -0.043 0.000 0.981 356 S HN 0.676 nan 8.310 nan 0.000 0.466 357 N N 1.758 120.380 118.700 -0.130 0.000 2.457 357 N HA 0.344 5.083 4.740 -0.002 0.000 0.290 357 N C -0.321 175.165 175.510 -0.040 0.000 1.232 357 N CA -0.769 52.266 53.050 -0.024 0.000 0.852 357 N CB 1.563 40.087 38.487 0.061 0.000 1.313 357 N HN 0.689 nan 8.380 nan 0.000 0.522 358 D N -0.223 120.162 120.400 -0.024 0.000 2.325 358 D HA 0.016 4.655 4.640 -0.002 0.000 0.234 358 D C 0.198 176.485 176.300 -0.021 0.000 1.122 358 D CA 0.730 54.716 54.000 -0.024 0.000 0.850 358 D CB 0.063 40.852 40.800 -0.017 0.000 0.921 358 D HN 0.503 nan 8.370 nan 0.000 0.513 359 Q N -0.565 119.225 119.800 -0.018 0.000 2.245 359 Q HA 0.406 4.745 4.340 -0.002 0.000 0.236 359 Q C 0.539 176.527 176.000 -0.020 0.000 0.842 359 Q CA 0.194 55.990 55.803 -0.013 0.000 0.945 359 Q CB 1.768 30.506 28.738 -0.001 0.000 1.122 359 Q HN 0.345 nan 8.270 nan 0.000 0.506 360 G N -0.081 108.693 108.800 -0.044 0.000 2.361 360 G HA2 0.106 4.065 3.960 -0.002 0.000 0.305 360 G HA3 0.106 4.065 3.960 -0.002 0.000 0.305 360 G C -1.101 173.672 174.900 -0.212 0.000 1.367 360 G CA -0.715 44.331 45.100 -0.090 0.000 0.951 360 G HN -0.041 nan 8.290 nan 0.000 0.615 361 S N -1.715 113.814 115.700 -0.285 0.000 2.748 361 S HA 1.019 5.488 4.470 -0.002 0.000 0.299 361 S C 0.532 174.791 174.600 -0.568 0.000 1.119 361 S CA 0.536 58.417 58.200 -0.530 0.000 0.997 361 S CB 1.443 64.393 63.200 -0.416 0.000 1.223 361 S HN 2.360 nan 8.310 nan 0.000 0.541 362 G N -0.605 107.704 108.800 -0.817 0.000 2.352 362 G HA2 0.363 4.322 3.960 -0.002 0.000 0.302 362 G HA3 0.363 4.322 3.960 -0.002 0.000 0.302 362 G C -2.450 172.014 174.900 -0.727 0.000 1.370 362 G CA -0.846 43.925 45.100 -0.550 0.000 0.918 362 G HN 0.478 nan 8.290 nan 0.000 0.610 363 Y N -0.457 119.765 120.300 -0.130 0.000 2.524 363 Y HA 0.753 5.302 4.550 -0.001 0.000 0.344 363 Y C 0.461 176.433 175.900 0.119 0.000 1.012 363 Y CA -0.096 57.998 58.100 -0.009 0.000 1.068 363 Y CB 2.811 41.287 38.460 0.026 0.000 1.249 363 Y HN 1.204 nan 8.280 nan 0.000 0.468 364 A N 1.541 124.605 122.820 0.406 0.000 2.509 364 A HA 0.707 5.026 4.320 -0.002 0.000 0.282 364 A C -1.021 176.785 177.584 0.371 0.000 1.054 364 A CA -0.437 51.800 52.037 0.334 0.000 0.820 364 A CB 0.098 19.273 19.000 0.291 0.000 1.333 364 A HN 0.921 nan 8.150 nan 0.000 0.409 365 A N 1.602 124.574 122.820 0.252 0.000 2.466 365 A HA 0.476 4.795 4.320 -0.002 0.000 0.238 365 A C 0.158 177.867 177.584 0.207 0.000 1.074 365 A CA 0.467 52.617 52.037 0.187 0.000 0.774 365 A CB 0.036 19.088 19.000 0.087 0.000 1.015 365 A HN 0.894 nan 8.150 nan 0.000 0.498 366 D N 0.824 121.311 120.400 0.144 0.000 2.468 366 D HA 0.233 4.872 4.640 -0.002 0.000 0.218 366 D C 1.071 177.464 176.300 0.155 0.000 1.155 366 D CA -0.198 53.929 54.000 0.212 0.000 0.924 366 D CB 0.267 41.135 40.800 0.114 0.000 1.029 366 D HN 0.484 nan 8.370 nan 0.000 0.515 367 K N 2.068 122.546 120.400 0.130 0.000 2.113 367 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 367 K C 1.531 178.175 176.600 0.073 0.000 1.047 367 K CA 1.093 57.418 56.287 0.064 0.000 0.928 367 K CB 0.168 32.693 32.500 0.041 0.000 0.716 367 K HN 0.543 nan 8.250 nan 0.000 0.446 368 E N 0.630 120.895 120.200 0.109 0.000 2.150 368 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 368 E C 1.811 178.494 176.600 0.139 0.000 0.985 368 E CA 1.324 57.790 56.400 0.110 0.000 0.814 368 E CB 0.169 29.935 29.700 0.110 0.000 0.752 368 E HN 0.269 nan 8.360 nan 0.000 0.466 369 S N -1.565 114.241 115.700 0.177 0.000 2.503 369 S HA 0.036 4.505 4.470 -0.002 0.000 0.217 369 S C 1.790 176.585 174.600 0.325 0.000 0.999 369 S CA 0.635 58.983 58.200 0.246 0.000 0.914 369 S CB 0.324 63.687 63.200 0.271 0.000 0.782 369 S HN 0.092 nan 8.310 nan 0.000 0.520 370 T N 1.619 116.283 114.554 0.184 0.000 3.009 370 T HA 0.086 4.435 4.350 -0.002 0.000 0.258 370 T C 1.799 176.568 174.700 0.114 0.000 1.063 370 T CA 1.191 63.332 62.100 0.069 0.000 1.139 370 T CB -0.235 68.562 68.868 -0.119 0.000 0.890 370 T HN 0.413 nan 8.240 nan 0.000 0.471 371 Q N 1.655 121.508 119.800 0.088 0.000 2.167 371 Q HA 0.075 4.414 4.340 -0.002 0.000 0.202 371 Q C 2.064 178.199 176.000 0.226 0.000 0.970 371 Q CA 1.521 57.387 55.803 0.105 0.000 0.855 371 Q CB -0.121 28.648 28.738 0.051 0.000 0.911 371 Q HN 0.352 nan 8.270 nan 0.000 0.438 372 K N -1.150 119.387 120.400 0.228 0.000 2.228 372 K HA 0.048 4.367 4.320 -0.002 0.000 0.202 372 K C 1.717 178.530 176.600 0.355 0.000 1.051 372 K CA 0.812 57.246 56.287 0.246 0.000 0.960 372 K CB -0.060 32.559 32.500 0.199 0.000 0.743 372 K HN 0.255 nan 8.250 nan 0.000 0.458 373 A N 0.441 123.526 122.820 0.442 0.000 1.929 373 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 373 A C 1.869 179.902 177.584 0.748 0.000 1.176 373 A CA 0.771 53.177 52.037 0.615 0.000 0.628 373 A CB -0.608 18.771 19.000 0.632 0.000 0.816 373 A HN 0.420 nan 8.150 nan 0.000 0.444 374 F N 1.390 121.634 119.950 0.490 0.000 2.134 374 F HA -0.177 4.353 4.527 0.004 0.000 0.299 374 F C 1.765 177.683 175.800 0.195 0.000 1.097 374 F CA 2.056 60.224 58.000 0.280 0.000 1.264 374 F CB -0.087 38.862 39.000 -0.085 0.000 1.001 374 F HN 0.236 nan 8.300 nan 0.000 0.479 375 D N 0.035 120.582 120.400 0.244 0.000 2.097 375 D HA -0.118 4.521 4.640 -0.002 0.000 0.197 375 D C 2.517 178.831 176.300 0.024 0.000 0.984 375 D CA 1.461 55.517 54.000 0.095 0.000 0.826 375 D CB -1.200 39.687 40.800 0.145 0.000 0.973 375 D HN 0.430 nan 8.370 nan 0.000 0.460 376 G N 1.570 110.432 108.800 0.103 0.000 2.491 376 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 376 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 376 G C 1.550 176.388 174.900 -0.103 0.000 1.180 376 G CA 0.517 45.608 45.100 -0.014 0.000 0.774 376 G HN 0.177 nan 8.290 nan 0.000 0.562 377 I N 1.242 121.806 120.570 -0.010 0.000 2.394 377 I HA -0.076 4.093 4.170 -0.002 0.000 0.251 377 I C 2.871 178.919 176.117 -0.115 0.000 1.136 377 I CA 1.263 62.540 61.300 -0.039 0.000 1.425 377 I CB -1.561 36.523 38.000 0.140 0.000 1.079 377 I HN 0.103 nan 8.210 nan 0.000 0.425 378 T N 1.327 115.744 114.554 -0.228 0.000 2.708 378 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 378 T C 1.785 176.405 174.700 -0.133 0.000 1.037 378 T CA 1.302 63.249 62.100 -0.255 0.000 1.146 378 T CB -0.198 68.437 68.868 -0.388 0.000 0.865 378 T HN 0.258 nan 8.240 nan 0.000 0.435 379 N N 0.867 119.503 118.700 -0.107 0.000 2.223 379 N HA -0.068 4.671 4.740 -0.002 0.000 0.185 379 N C 1.821 177.286 175.510 -0.075 0.000 1.016 379 N CA 0.913 53.918 53.050 -0.076 0.000 0.863 379 N CB -0.147 38.302 38.487 -0.063 0.000 0.983 379 N HN 0.486 nan 8.380 nan 0.000 0.429 380 K N 0.895 121.238 120.400 -0.094 0.000 1.991 380 K HA -0.034 4.285 4.320 -0.002 0.000 0.207 380 K C 1.856 178.426 176.600 -0.050 0.000 1.045 380 K CA 0.921 57.158 56.287 -0.084 0.000 0.937 380 K CB -0.073 32.360 32.500 -0.112 0.000 0.720 380 K HN -0.160 nan 8.250 nan 0.000 0.438 381 V N 2.580 122.467 119.914 -0.046 0.000 2.282 381 V HA -0.296 3.822 4.120 -0.002 0.000 0.249 381 V C 2.019 178.098 176.094 -0.025 0.000 1.057 381 V CA 2.140 64.425 62.300 -0.024 0.000 1.032 381 V CB -0.813 30.995 31.823 -0.025 0.000 0.645 381 V HN 0.421 nan 8.190 nan 0.000 0.447 382 N N -0.000 118.676 118.700 -0.039 0.000 2.223 382 N HA -0.114 4.625 4.740 -0.002 0.000 0.185 382 N C 2.088 177.582 175.510 -0.027 0.000 1.016 382 N CA 1.602 54.632 53.050 -0.034 0.000 0.863 382 N CB -0.331 38.133 38.487 -0.037 0.000 0.983 382 N HN 0.438 nan 8.380 nan 0.000 0.429 383 S N -0.005 115.680 115.700 -0.025 0.000 2.357 383 S HA -0.019 4.450 4.470 -0.002 0.000 0.221 383 S C 2.203 176.802 174.600 -0.002 0.000 1.031 383 S CA 0.604 58.795 58.200 -0.015 0.000 0.982 383 S CB -0.201 62.988 63.200 -0.019 0.000 0.853 383 S HN 0.068 nan 8.310 nan 0.000 0.458 384 V N 1.865 121.782 119.914 0.006 0.000 2.324 384 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 384 V C 1.978 178.066 176.094 -0.010 0.000 1.060 384 V CA 1.719 64.037 62.300 0.031 0.000 1.042 384 V CB -0.641 31.216 31.823 0.057 0.000 0.650 384 V HN 0.413 nan 8.190 nan 0.000 0.450 385 I N 0.167 120.718 120.570 -0.031 0.000 2.339 385 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 385 I C 2.530 178.601 176.117 -0.077 0.000 1.096 385 I CA 1.476 62.734 61.300 -0.071 0.000 1.408 385 I CB -0.282 37.687 38.000 -0.052 0.000 1.092 385 I HN 0.448 nan 8.210 nan 0.000 0.423 386 E N 0.682 120.853 120.200 -0.048 0.000 2.478 386 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 386 E C 1.437 178.017 176.600 -0.032 0.000 1.045 386 E CA 0.247 56.621 56.400 -0.042 0.000 0.868 386 E CB 0.077 29.759 29.700 -0.030 0.000 0.885 386 E HN 0.281 nan 8.360 nan 0.000 0.505 387 K N 0.474 120.860 120.400 -0.022 0.000 2.365 387 K HA 0.073 4.392 4.320 -0.002 0.000 0.197 387 K C 0.743 177.342 176.600 -0.001 0.000 1.042 387 K CA 0.027 56.314 56.287 -0.000 0.000 0.987 387 K CB -0.143 32.370 32.500 0.022 0.000 0.779 387 K HN 0.229 nan 8.250 nan 0.000 0.484 388 M N 2.593 122.164 119.600 -0.048 0.000 2.307 388 M HA -0.008 4.471 4.480 -0.002 0.000 0.346 388 M C -0.366 175.888 176.300 -0.078 0.000 1.552 388 M CA -0.330 54.915 55.300 -0.092 0.000 1.116 388 M CB -0.128 32.325 32.600 -0.245 0.000 1.889 388 M HN -0.125 nan 8.290 nan 0.000 0.460 389 N N 3.015 121.693 118.700 -0.036 0.000 2.422 389 N HA 0.285 5.024 4.740 -0.002 0.000 0.264 389 N C -1.373 174.100 175.510 -0.063 0.000 1.063 389 N CA -0.078 52.955 53.050 -0.029 0.000 0.959 389 N CB 0.896 39.392 38.487 0.014 0.000 1.087 389 N HN 0.692 nan 8.380 nan 0.000 0.483 390 T N 2.917 117.432 114.554 -0.066 0.000 2.786 390 T HA 0.357 4.706 4.350 -0.002 0.000 0.283 390 T C -1.058 173.622 174.700 -0.035 0.000 0.992 390 T CA -0.655 61.398 62.100 -0.079 0.000 0.954 390 T CB 0.241 69.048 68.868 -0.101 0.000 0.934 390 T HN 0.636 nan 8.240 nan 0.000 0.440 391 Q N 3.798 123.582 119.800 -0.026 0.000 2.387 391 Q HA 0.505 4.844 4.340 -0.002 0.000 0.273 391 Q C -0.784 175.245 176.000 0.048 0.000 1.089 391 Q CA -1.115 54.705 55.803 0.029 0.000 0.824 391 Q CB 1.785 30.547 28.738 0.039 0.000 1.367 391 Q HN 0.648 nan 8.270 nan 0.000 0.443 392 F N 1.228 121.155 119.950 -0.038 0.000 2.602 392 F HA 0.293 4.819 4.527 -0.002 0.000 0.385 392 F C 0.084 175.865 175.800 -0.031 0.000 1.063 392 F CA 1.244 59.221 58.000 -0.039 0.000 1.233 392 F CB 0.104 39.087 39.000 -0.029 0.000 1.067 392 F HN 0.817 nan 8.300 nan 0.000 0.564 393 E N 3.508 123.460 120.200 -0.414 0.000 2.429 393 E HA 0.717 5.066 4.350 -0.002 0.000 0.276 393 E C -0.584 175.783 176.600 -0.389 0.000 0.953 393 E CA -0.273 55.992 56.400 -0.224 0.000 0.787 393 E CB 1.263 30.896 29.700 -0.113 0.000 1.307 393 E HN 0.817 nan 8.360 nan 0.000 0.458 394 A N -0.507 122.222 122.820 -0.152 0.000 1.944 394 A HA 0.514 4.833 4.320 -0.002 0.000 0.207 394 A C 1.691 179.215 177.584 -0.100 0.000 1.265 394 A CA 2.130 54.087 52.037 -0.132 0.000 0.712 394 A CB -0.208 18.799 19.000 0.013 0.000 0.915 394 A HN 1.698 nan 8.150 nan 0.000 0.470 395 V N -1.538 118.353 119.914 -0.038 0.000 0.621 395 V HA -0.266 3.853 4.120 -0.002 0.000 0.092 395 V C 1.484 177.586 176.094 0.013 0.000 1.583 395 V CA 1.255 63.547 62.300 -0.013 0.000 3.311 395 V CB -2.212 29.583 31.823 -0.046 0.000 0.582 395 V HN 1.322 nan 8.190 nan 0.000 0.594 396 G N 2.528 111.322 108.800 -0.010 0.000 2.287 396 G HA2 0.353 4.312 3.960 -0.002 0.000 0.235 396 G HA3 0.353 4.312 3.960 -0.002 0.000 0.235 396 G C -0.425 174.485 174.900 0.017 0.000 1.258 396 G CA 0.942 46.047 45.100 0.009 0.000 0.884 396 G HN 0.778 nan 8.290 nan 0.000 0.518 397 K N 0.957 121.382 120.400 0.041 0.000 2.495 397 K HA 0.428 4.747 4.320 -0.002 0.000 0.268 397 K C -0.956 175.576 176.600 -0.113 0.000 1.008 397 K CA -0.903 55.358 56.287 -0.044 0.000 0.882 397 K CB 2.386 34.888 32.500 0.003 0.000 1.443 397 K HN 0.475 nan 8.250 nan 0.000 0.447 398 E N 1.626 121.585 120.200 -0.402 0.000 2.191 398 E HA 0.406 4.755 4.350 -0.002 0.000 0.263 398 E C -1.152 175.050 176.600 -0.664 0.000 0.881 398 E CA -0.465 55.734 56.400 -0.335 0.000 0.757 398 E CB 1.368 30.925 29.700 -0.239 0.000 1.147 398 E HN 0.314 nan 8.360 nan 0.000 0.414 399 F N 0.434 120.389 119.950 0.008 0.000 2.576 399 F HA 0.256 4.782 4.527 -0.002 0.000 0.313 399 F C 0.992 176.815 175.800 0.038 0.000 1.078 399 F CA -0.924 57.089 58.000 0.022 0.000 0.921 399 F CB 1.765 40.776 39.000 0.019 0.000 1.232 399 F HN 0.330 nan 8.300 nan 0.000 0.459 400 S N 0.554 116.391 115.700 0.228 0.000 2.641 400 S HA 0.198 4.667 4.470 -0.002 0.000 0.261 400 S C 0.687 175.374 174.600 0.145 0.000 1.257 400 S CA -0.620 57.680 58.200 0.166 0.000 0.983 400 S CB 0.520 63.811 63.200 0.151 0.000 0.990 400 S HN 0.624 nan 8.310 nan 0.000 0.572 401 N N -0.010 118.756 118.700 0.110 0.000 2.512 401 N HA 0.098 4.836 4.740 -0.002 0.000 0.183 401 N C 0.824 176.374 175.510 0.068 0.000 1.073 401 N CA 0.553 53.651 53.050 0.081 0.000 0.911 401 N CB -0.559 37.968 38.487 0.067 0.000 0.964 401 N HN 0.539 nan 8.380 nan 0.000 0.447 402 L N 0.318 121.589 121.223 0.079 0.000 2.769 402 L HA 0.197 4.536 4.340 -0.002 0.000 0.240 402 L C 0.183 177.095 176.870 0.070 0.000 1.163 402 L CA 0.209 55.088 54.840 0.064 0.000 0.962 402 L CB 0.332 42.428 42.059 0.063 0.000 1.258 402 L HN -0.046 nan 8.230 nan 0.000 0.513 403 E N -0.417 119.838 120.200 0.092 0.000 2.736 403 E HA 0.143 4.492 4.350 -0.002 0.000 0.208 403 E C 1.065 177.664 176.600 -0.002 0.000 0.996 403 E CA -0.245 56.211 56.400 0.092 0.000 1.104 403 E CB 0.593 30.429 29.700 0.227 0.000 1.111 403 E HN 0.277 nan 8.360 nan 0.000 0.455 404 R N 0.706 121.196 120.500 -0.016 0.000 2.091 404 R HA -0.100 4.239 4.340 -0.002 0.000 0.238 404 R C 1.998 178.224 176.300 -0.124 0.000 1.136 404 R CA 1.240 57.300 56.100 -0.067 0.000 0.959 404 R CB -0.090 30.192 30.300 -0.030 0.000 0.856 404 R HN 0.129 nan 8.270 nan 0.000 0.437 405 R N 0.447 120.896 120.500 -0.085 0.000 2.096 405 R HA -0.194 4.145 4.340 -0.002 0.000 0.240 405 R C 2.335 178.543 176.300 -0.154 0.000 1.139 405 R CA 1.516 57.561 56.100 -0.091 0.000 0.952 405 R CB -0.612 29.659 30.300 -0.049 0.000 0.854 405 R HN 0.110 nan 8.270 nan 0.000 0.436 406 L N 1.331 122.444 121.223 -0.184 0.000 2.017 406 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 406 L C 2.376 178.825 176.870 -0.702 0.000 1.073 406 L CA 1.836 56.509 54.840 -0.278 0.000 0.745 406 L CB -0.490 41.505 42.059 -0.106 0.000 0.894 406 L HN 0.213 nan 8.230 nan 0.000 0.432 407 E N -0.924 118.671 120.200 -1.007 0.000 2.118 407 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 407 E C 2.031 178.365 176.600 -0.444 0.000 0.992 407 E CA 1.366 57.127 56.400 -1.065 0.000 0.804 407 E CB -0.257 29.064 29.700 -0.632 0.000 0.741 407 E HN 0.621 nan 8.360 nan 0.000 0.458 408 N N 0.473 119.005 118.700 -0.281 0.000 2.244 408 N HA -0.139 4.600 4.740 -0.002 0.000 0.183 408 N C 2.193 177.628 175.510 -0.125 0.000 1.016 408 N CA 0.407 53.365 53.050 -0.154 0.000 0.866 408 N CB -0.039 38.383 38.487 -0.108 0.000 0.980 408 N HN 0.274 nan 8.380 nan 0.000 0.430 409 L N 1.232 122.368 121.223 -0.144 0.000 2.012 409 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 409 L C 2.202 179.037 176.870 -0.059 0.000 1.073 409 L CA 1.720 56.507 54.840 -0.088 0.000 0.748 409 L CB -0.561 41.451 42.059 -0.078 0.000 0.891 409 L HN 0.280 nan 8.230 nan 0.000 0.431 410 N N -0.034 118.610 118.700 -0.094 0.000 2.188 410 N HA -0.262 4.477 4.740 -0.002 0.000 0.184 410 N C 1.918 177.442 175.510 0.024 0.000 1.018 410 N CA 1.425 54.477 53.050 0.005 0.000 0.858 410 N CB -0.116 38.403 38.487 0.054 0.000 0.989 410 N HN 0.171 nan 8.380 nan 0.000 0.426 411 K N 0.605 120.991 120.400 -0.024 0.000 2.002 411 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 411 K C 1.877 178.481 176.600 0.008 0.000 1.048 411 K CA 1.282 57.570 56.287 0.002 0.000 0.930 411 K CB -0.229 32.258 32.500 -0.022 0.000 0.714 411 K HN 0.006 nan 8.250 nan 0.000 0.438 412 K N 1.440 121.829 120.400 -0.019 0.000 2.059 412 K HA -0.179 4.140 4.320 -0.002 0.000 0.212 412 K C 2.083 178.667 176.600 -0.026 0.000 1.050 412 K CA 1.969 58.239 56.287 -0.029 0.000 0.927 412 K CB -0.419 32.055 32.500 -0.044 0.000 0.714 412 K HN 0.263 nan 8.250 nan 0.000 0.447 413 M N -0.114 119.487 119.600 0.001 0.000 2.099 413 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 413 M C 1.789 178.158 176.300 0.115 0.000 1.067 413 M CA 1.938 57.248 55.300 0.017 0.000 1.124 413 M CB -0.227 32.434 32.600 0.101 0.000 1.353 413 M HN 0.142 nan 8.290 nan 0.000 0.410 414 E N 0.991 121.292 120.200 0.169 0.000 2.070 414 E HA -0.226 4.123 4.350 -0.002 0.000 0.197 414 E C 1.503 178.218 176.600 0.192 0.000 1.004 414 E CA 2.046 58.582 56.400 0.226 0.000 0.805 414 E CB -0.181 29.614 29.700 0.158 0.000 0.744 414 E HN 0.519 nan 8.360 nan 0.000 0.451 415 D N -0.906 119.554 120.400 0.099 0.000 2.144 415 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 415 D C 1.883 178.201 176.300 0.031 0.000 0.984 415 D CA 1.281 55.322 54.000 0.069 0.000 0.834 415 D CB -0.733 40.081 40.800 0.024 0.000 0.955 415 D HN 0.342 nan 8.370 nan 0.000 0.465 416 G N 0.145 108.916 108.800 -0.049 0.000 2.491 416 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 416 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 416 G C 1.514 176.297 174.900 -0.195 0.000 1.180 416 G CA 0.476 45.458 45.100 -0.197 0.000 0.774 416 G HN 0.265 nan 8.290 nan 0.000 0.562 417 F N -0.227 119.785 119.950 0.103 0.000 2.293 417 F HA 0.129 4.652 4.527 -0.007 0.000 0.297 417 F C 2.406 178.368 175.800 0.269 0.000 1.089 417 F CA 0.293 58.404 58.000 0.186 0.000 1.377 417 F CB -0.260 38.923 39.000 0.305 0.000 1.051 417 F HN 0.101 nan 8.300 nan 0.000 0.511 418 L N 0.646 122.094 121.223 0.376 0.000 1.997 418 L HA -0.284 4.054 4.340 -0.002 0.000 0.216 418 L C 1.864 178.836 176.870 0.169 0.000 1.074 418 L CA 2.055 57.053 54.840 0.263 0.000 0.763 418 L CB -0.851 41.321 42.059 0.188 0.000 0.890 418 L HN 0.012 nan 8.230 nan 0.000 0.434 419 D N -1.130 119.324 120.400 0.090 0.000 2.144 419 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 419 D C 2.351 178.671 176.300 0.033 0.000 0.978 419 D CA 1.469 55.488 54.000 0.032 0.000 0.833 419 D CB -0.322 40.460 40.800 -0.031 0.000 0.961 419 D HN 0.297 nan 8.370 nan 0.000 0.470 420 V N 0.057 119.971 119.914 -0.001 0.000 2.261 420 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 420 V C 2.151 178.220 176.094 -0.041 0.000 1.047 420 V CA 1.510 63.761 62.300 -0.082 0.000 1.015 420 V CB -0.667 31.032 31.823 -0.207 0.000 0.642 420 V HN 0.270 nan 8.190 nan 0.000 0.446 421 W N 0.061 121.436 121.300 0.125 0.000 2.388 421 W HA -0.136 4.520 4.660 -0.007 0.000 0.294 421 W C 2.655 179.137 176.519 -0.062 0.000 1.212 421 W CA 1.448 58.846 57.345 0.088 0.000 1.271 421 W CB -0.687 28.868 29.460 0.157 0.000 1.126 421 W HN 0.124 nan 8.180 nan 0.000 0.535 422 T N -0.632 114.010 114.554 0.147 0.000 2.737 422 T HA -0.282 4.067 4.350 -0.002 0.000 0.265 422 T C 1.354 176.060 174.700 0.009 0.000 1.038 422 T CA 1.513 63.615 62.100 0.003 0.000 1.144 422 T CB -0.749 68.118 68.868 -0.003 0.000 0.866 422 T HN 0.105 nan 8.240 nan 0.000 0.434 423 Y N 2.678 122.941 120.300 -0.062 0.000 2.145 423 Y HA -0.169 4.382 4.550 0.002 0.000 0.286 423 Y C 2.304 178.161 175.900 -0.072 0.000 1.145 423 Y CA 1.311 59.369 58.100 -0.069 0.000 1.148 423 Y CB -0.450 37.971 38.460 -0.066 0.000 0.981 423 Y HN 0.122 nan 8.280 nan 0.000 0.507 424 N N 0.127 118.843 118.700 0.027 0.000 2.120 424 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 424 N C 1.944 177.398 175.510 -0.094 0.000 1.024 424 N CA 1.480 54.506 53.050 -0.039 0.000 0.852 424 N CB -0.806 37.685 38.487 0.006 0.000 1.003 424 N HN 0.488 nan 8.380 nan 0.000 0.424 425 A N 1.663 124.382 122.820 -0.167 0.000 1.873 425 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 425 A C 2.050 179.477 177.584 -0.262 0.000 1.186 425 A CA 1.117 52.931 52.037 -0.371 0.000 0.616 425 A CB -0.341 18.061 19.000 -0.996 0.000 0.823 425 A HN 0.132 nan 8.150 nan 0.000 0.442 426 E N -0.236 119.820 120.200 -0.239 0.000 2.049 426 E HA -0.218 4.131 4.350 -0.002 0.000 0.198 426 E C 1.974 178.457 176.600 -0.196 0.000 1.007 426 E CA 1.267 57.548 56.400 -0.198 0.000 0.809 426 E CB -0.551 29.037 29.700 -0.187 0.000 0.749 426 E HN 0.446 nan 8.360 nan 0.000 0.450 427 L N 0.567 121.630 121.223 -0.266 0.000 2.027 427 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 427 L C 2.521 179.306 176.870 -0.141 0.000 1.074 427 L CA 0.956 55.646 54.840 -0.251 0.000 0.745 427 L CB -0.977 40.848 42.059 -0.389 0.000 0.898 427 L HN 0.150 nan 8.230 nan 0.000 0.433 428 L N -1.104 120.058 121.223 -0.102 0.000 1.990 428 L HA -0.218 4.121 4.340 -0.002 0.000 0.213 428 L C 2.418 179.270 176.870 -0.030 0.000 1.072 428 L CA 1.801 56.621 54.840 -0.034 0.000 0.755 428 L CB -0.783 41.294 42.059 0.029 0.000 0.889 428 L HN 0.046 nan 8.230 nan 0.000 0.432 429 V N -0.204 119.685 119.914 -0.041 0.000 2.233 429 V HA -0.342 3.777 4.120 -0.002 0.000 0.247 429 V C 2.652 178.723 176.094 -0.038 0.000 1.050 429 V CA 2.224 64.507 62.300 -0.028 0.000 1.010 429 V CB -0.599 31.201 31.823 -0.038 0.000 0.637 429 V HN 0.505 nan 8.190 nan 0.000 0.444 430 L N -1.179 120.006 121.223 -0.063 0.000 2.021 430 L HA -0.312 4.027 4.340 -0.002 0.000 0.215 430 L C 2.557 179.400 176.870 -0.046 0.000 1.074 430 L CA 2.145 56.950 54.840 -0.059 0.000 0.760 430 L CB -0.514 41.497 42.059 -0.081 0.000 0.889 430 L HN 0.348 nan 8.230 nan 0.000 0.433 431 M N -1.300 118.270 119.600 -0.050 0.000 2.132 431 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 431 M C 2.211 178.496 176.300 -0.025 0.000 1.065 431 M CA 1.333 56.611 55.300 -0.038 0.000 1.122 431 M CB -0.309 32.267 32.600 -0.041 0.000 1.365 431 M HN 0.132 nan 8.290 nan 0.000 0.411 432 E N 0.521 120.708 120.200 -0.022 0.000 2.106 432 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 432 E C 1.642 178.235 176.600 -0.012 0.000 0.984 432 E CA 0.962 57.351 56.400 -0.019 0.000 0.806 432 E CB -0.547 29.146 29.700 -0.012 0.000 0.750 432 E HN 0.463 nan 8.360 nan 0.000 0.458 433 N N 1.287 119.984 118.700 -0.006 0.000 2.149 433 N HA -0.198 4.541 4.740 -0.002 0.000 0.188 433 N C 1.778 177.293 175.510 0.009 0.000 1.019 433 N CA 1.503 54.556 53.050 0.005 0.000 0.857 433 N CB -0.229 38.259 38.487 0.002 0.000 0.997 433 N HN 0.491 nan 8.380 nan 0.000 0.426 434 E N 0.595 120.795 120.200 -0.001 0.000 2.107 434 E HA -0.070 4.278 4.350 -0.002 0.000 0.191 434 E C 1.714 178.327 176.600 0.022 0.000 0.982 434 E CA 0.622 57.025 56.400 0.005 0.000 0.809 434 E CB 0.094 29.790 29.700 -0.007 0.000 0.756 434 E HN 0.064 nan 8.360 nan 0.000 0.459 435 R N 0.537 121.045 120.500 0.013 0.000 2.073 435 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 435 R C 2.396 178.717 176.300 0.035 0.000 1.134 435 R CA 1.831 57.944 56.100 0.022 0.000 0.952 435 R CB -1.139 29.150 30.300 -0.018 0.000 0.850 435 R HN 0.301 nan 8.270 nan 0.000 0.433 436 T N 2.496 117.057 114.554 0.012 0.000 2.622 436 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 436 T C 2.085 176.841 174.700 0.094 0.000 1.047 436 T CA 1.212 63.327 62.100 0.025 0.000 1.159 436 T CB -0.317 68.569 68.868 0.031 0.000 0.863 436 T HN 0.128 nan 8.240 nan 0.000 0.422 437 L N 1.043 122.322 121.223 0.095 0.000 2.043 437 L HA -0.193 4.146 4.340 -0.002 0.000 0.212 437 L C 2.480 179.397 176.870 0.078 0.000 1.075 437 L CA 1.419 56.312 54.840 0.088 0.000 0.752 437 L CB -0.768 41.309 42.059 0.030 0.000 0.891 437 L HN 0.253 nan 8.230 nan 0.000 0.432 438 D N -0.484 119.976 120.400 0.101 0.000 2.178 438 D HA -0.189 4.450 4.640 -0.002 0.000 0.202 438 D C 1.892 178.277 176.300 0.142 0.000 0.974 438 D CA 0.989 55.098 54.000 0.181 0.000 0.841 438 D CB -0.156 40.783 40.800 0.232 0.000 0.953 438 D HN 0.189 nan 8.370 nan 0.000 0.478 439 F N 2.077 121.961 119.950 -0.110 0.000 2.046 439 F HA -0.232 4.302 4.527 0.012 0.000 0.297 439 F C 2.433 178.051 175.800 -0.303 0.000 1.123 439 F CA 1.623 59.476 58.000 -0.245 0.000 1.199 439 F CB -0.527 38.286 39.000 -0.311 0.000 0.972 439 F HN 0.058 nan 8.300 nan 0.000 0.474 440 H N -0.574 118.361 119.070 -0.225 0.000 2.352 440 H HA -0.170 4.386 4.556 0.001 0.000 0.299 440 H C 1.991 177.054 175.328 -0.441 0.000 1.097 440 H CA 1.732 57.569 56.048 -0.350 0.000 1.311 440 H CB -0.757 28.856 29.762 -0.247 0.000 1.377 440 H HN 0.327 nan 8.280 nan 0.000 0.504 441 D N 0.243 120.527 120.400 -0.194 0.000 2.087 441 D HA -0.149 4.490 4.640 -0.002 0.000 0.192 441 D C 2.461 178.571 176.300 -0.316 0.000 0.993 441 D CA 1.699 55.573 54.000 -0.210 0.000 0.828 441 D CB -0.292 40.508 40.800 0.001 0.000 0.968 441 D HN 0.169 nan 8.370 nan 0.000 0.448 442 S N -0.452 114.944 115.700 -0.507 0.000 2.380 442 S HA -0.216 4.252 4.470 -0.002 0.000 0.229 442 S C 1.784 176.013 174.600 -0.619 0.000 1.043 442 S CA 1.663 59.311 58.200 -0.919 0.000 1.038 442 S CB -0.397 62.021 63.200 -1.304 0.000 0.872 442 S HN 0.248 nan 8.310 nan 0.000 0.456 443 N N 0.750 119.038 118.700 -0.687 0.000 2.188 443 N HA -0.026 4.713 4.740 -0.002 0.000 0.184 443 N C 1.754 176.829 175.510 -0.725 0.000 1.018 443 N CA 1.416 54.010 53.050 -0.759 0.000 0.858 443 N CB -0.705 37.156 38.487 -1.043 0.000 0.989 443 N HN 0.349 nan 8.380 nan 0.000 0.426 444 V N 1.271 120.766 119.914 -0.698 0.000 2.379 444 V HA -0.172 3.947 4.120 -0.002 0.000 0.245 444 V C 2.372 178.361 176.094 -0.175 0.000 1.044 444 V CA 1.387 63.425 62.300 -0.436 0.000 1.036 444 V CB -0.491 31.123 31.823 -0.348 0.000 0.664 444 V HN 0.229 nan 8.190 nan 0.000 0.453 445 K N 1.286 121.587 120.400 -0.164 0.000 2.063 445 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 445 K C 1.846 178.499 176.600 0.088 0.000 1.048 445 K CA 1.992 58.299 56.287 0.033 0.000 0.928 445 K CB -0.437 32.083 32.500 0.034 0.000 0.713 445 K HN 0.416 nan 8.250 nan 0.000 0.442 446 N N 0.272 118.937 118.700 -0.059 0.000 2.216 446 N HA -0.111 4.628 4.740 -0.002 0.000 0.183 446 N C 1.542 177.079 175.510 0.044 0.000 1.017 446 N CA 1.066 54.106 53.050 -0.016 0.000 0.861 446 N CB -0.322 38.105 38.487 -0.098 0.000 0.986 446 N HN 0.182 nan 8.380 nan 0.000 0.428 447 L N 0.261 121.490 121.223 0.011 0.000 2.046 447 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 447 L C 2.131 179.110 176.870 0.183 0.000 1.077 447 L CA 1.499 56.385 54.840 0.077 0.000 0.747 447 L CB -0.944 41.124 42.059 0.015 0.000 0.896 447 L HN 0.153 nan 8.230 nan 0.000 0.432 448 Y N 0.545 120.910 120.300 0.110 0.000 2.070 448 Y HA -0.296 4.252 4.550 -0.002 0.000 0.280 448 Y C 2.246 178.297 175.900 0.252 0.000 1.148 448 Y CA 2.262 60.490 58.100 0.214 0.000 1.125 448 Y CB -0.392 38.215 38.460 0.245 0.000 0.975 448 Y HN 0.296 nan 8.280 nan 0.000 0.492 449 D N 0.005 120.575 120.400 0.283 0.000 2.263 449 D HA -0.157 4.482 4.640 -0.002 0.000 0.208 449 D C 1.945 178.283 176.300 0.064 0.000 0.971 449 D CA 1.147 55.244 54.000 0.162 0.000 0.867 449 D CB -0.227 40.680 40.800 0.179 0.000 0.929 449 D HN 0.411 nan 8.370 nan 0.000 0.492 450 K N 0.306 120.753 120.400 0.078 0.000 2.167 450 K HA -0.028 4.291 4.320 -0.002 0.000 0.203 450 K C 1.811 178.434 176.600 0.038 0.000 1.052 450 K CA 0.379 56.703 56.287 0.062 0.000 0.956 450 K CB 0.315 32.868 32.500 0.088 0.000 0.735 450 K HN -0.081 nan 8.250 nan 0.000 0.451 451 V N 1.108 121.055 119.914 0.055 0.000 2.346 451 V HA -0.144 3.974 4.120 -0.002 0.000 0.244 451 V C 2.397 178.338 176.094 -0.254 0.000 1.037 451 V CA 1.624 63.926 62.300 0.003 0.000 1.029 451 V CB -0.462 31.494 31.823 0.222 0.000 0.663 451 V HN 0.352 nan 8.190 nan 0.000 0.454 452 R N -0.310 120.022 120.500 -0.279 0.000 2.152 452 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 452 R C 2.114 178.270 176.300 -0.239 0.000 1.117 452 R CA 1.526 57.382 56.100 -0.407 0.000 0.981 452 R CB -0.165 30.050 30.300 -0.141 0.000 0.870 452 R HN 0.426 nan 8.270 nan 0.000 0.451 453 M N -0.253 119.272 119.600 -0.125 0.000 2.506 453 M HA -0.073 4.406 4.480 -0.002 0.000 0.260 453 M C 1.760 178.014 176.300 -0.076 0.000 1.104 453 M CA 1.168 56.426 55.300 -0.070 0.000 1.112 453 M CB 0.260 32.848 32.600 -0.021 0.000 1.401 453 M HN 0.230 nan 8.290 nan 0.000 0.473 454 Q N 0.401 120.140 119.800 -0.102 0.000 2.063 454 Q HA 0.030 4.369 4.340 -0.002 0.000 0.194 454 Q C 1.988 177.926 176.000 -0.104 0.000 0.974 454 Q CA 0.923 56.680 55.803 -0.077 0.000 0.827 454 Q CB -0.126 28.581 28.738 -0.050 0.000 0.902 454 Q HN 0.439 nan 8.270 nan 0.000 0.462 455 L N 0.838 121.942 121.223 -0.198 0.000 2.351 455 L HA -0.219 4.120 4.340 -0.002 0.000 0.220 455 L C 1.395 178.169 176.870 -0.159 0.000 1.127 455 L CA 0.671 55.381 54.840 -0.216 0.000 0.786 455 L CB -0.721 41.023 42.059 -0.525 0.000 0.914 455 L HN 0.298 nan 8.230 nan 0.000 0.443 456 R N -0.009 120.398 120.500 -0.155 0.000 3.574 456 R HA -0.340 3.999 4.340 -0.002 0.000 0.550 456 R C 1.306 177.586 176.300 -0.033 0.000 0.241 456 R CA 2.264 58.317 56.100 -0.079 0.000 1.680 456 R CB -1.274 29.005 30.300 -0.034 0.000 0.852 456 R HN 0.255 nan 8.270 nan 0.000 0.613 457 D N 0.301 120.716 120.400 0.024 0.000 2.323 457 D HA 0.024 4.663 4.640 -0.002 0.000 0.209 457 D C 1.278 177.700 176.300 0.203 0.000 0.973 457 D CA 0.790 54.845 54.000 0.091 0.000 0.874 457 D CB -0.402 40.433 40.800 0.058 0.000 0.930 457 D HN 0.380 nan 8.370 nan 0.000 0.521 458 N N -0.070 118.735 118.700 0.175 0.000 2.609 458 N HA -0.035 4.704 4.740 -0.002 0.000 0.190 458 N C 0.371 176.054 175.510 0.288 0.000 1.157 458 N CA 0.061 53.310 53.050 0.332 0.000 0.918 458 N CB 0.667 39.362 38.487 0.346 0.000 0.978 458 N HN 0.078 nan 8.380 nan 0.000 0.448 459 V N -2.668 117.264 119.914 0.030 0.000 3.078 459 V HA 0.411 4.530 4.120 -0.002 0.000 0.311 459 V C -0.888 175.033 176.094 -0.289 0.000 1.138 459 V CA -1.290 60.829 62.300 -0.302 0.000 1.007 459 V CB 2.315 33.823 31.823 -0.525 0.000 1.045 459 V HN -0.168 nan 8.190 nan 0.000 0.432 460 K N 1.587 121.724 120.400 -0.439 0.000 2.211 460 K HA 0.375 4.694 4.320 -0.002 0.000 0.275 460 K C -0.197 176.401 176.600 -0.002 0.000 1.024 460 K CA -0.294 55.862 56.287 -0.217 0.000 0.887 460 K CB 1.183 33.505 32.500 -0.297 0.000 1.084 460 K HN 0.970 nan 8.250 nan 0.000 0.463 461 E N 5.703 125.961 120.200 0.095 0.000 1.932 461 E HA 0.028 4.377 4.350 -0.002 0.000 0.275 461 E C 0.730 177.377 176.600 0.078 0.000 1.159 461 E CA -0.147 56.365 56.400 0.186 0.000 0.905 461 E CB 0.314 30.146 29.700 0.219 0.000 1.059 461 E HN 0.672 nan 8.360 nan 0.000 0.400 462 L N 3.269 124.517 121.223 0.042 0.000 2.093 462 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 462 L C 1.669 178.546 176.870 0.012 0.000 1.085 462 L CA 1.138 55.987 54.840 0.016 0.000 0.755 462 L CB -0.309 41.754 42.059 0.006 0.000 0.904 462 L HN 0.893 nan 8.230 nan 0.000 0.435 463 G N -0.057 108.744 108.800 0.002 0.000 2.211 463 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.201 463 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.201 463 G C 0.375 175.297 174.900 0.037 0.000 0.997 463 G CA 0.234 45.321 45.100 -0.022 0.000 0.652 463 G HN 0.466 nan 8.290 nan 0.000 0.500 464 N N 0.672 119.409 118.700 0.061 0.000 2.273 464 N HA 0.445 5.184 4.740 -0.002 0.000 0.231 464 N C 1.455 177.034 175.510 0.116 0.000 1.134 464 N CA 0.455 53.566 53.050 0.101 0.000 0.856 464 N CB 0.193 38.715 38.487 0.057 0.000 1.068 464 N HN 1.573 nan 8.380 nan 0.000 0.510 465 G N -0.713 108.175 108.800 0.146 0.000 2.179 465 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.260 465 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.260 465 G C -0.195 174.725 174.900 0.032 0.000 0.977 465 G CA 0.266 45.476 45.100 0.182 0.000 0.641 465 G HN 0.496 nan 8.290 nan 0.000 0.533 466 c N 0.288 118.851 118.600 -0.062 0.000 2.355 466 c HA 0.733 5.302 4.570 -0.002 0.000 0.332 466 c C 0.232 174.174 174.090 -0.246 0.000 1.255 466 c CA -0.698 55.570 56.329 -0.102 0.000 1.792 466 c CB 0.237 42.762 42.510 0.025 0.000 2.300 466 c HN 0.309 nan 8.230 nan 0.000 0.515 467 F N 1.881 121.845 119.950 0.024 0.000 2.361 467 F HA 0.316 4.842 4.527 -0.002 0.000 0.364 467 F C 0.564 176.213 175.800 -0.251 0.000 1.117 467 F CA -0.323 57.576 58.000 -0.168 0.000 1.071 467 F CB 0.734 39.544 39.000 -0.316 0.000 1.188 467 F HN 0.589 nan 8.300 nan 0.000 0.464 468 E N 4.671 124.835 120.200 -0.061 0.000 2.044 468 E HA 0.231 4.580 4.350 -0.002 0.000 0.282 468 E C -0.910 175.535 176.600 -0.258 0.000 1.031 468 E CA -0.630 55.704 56.400 -0.110 0.000 0.824 468 E CB 0.602 30.246 29.700 -0.094 0.000 1.076 468 E HN 0.394 nan 8.360 nan 0.000 0.395 469 F N 3.431 123.291 119.950 -0.150 0.000 2.578 469 F HA 0.006 4.532 4.527 -0.002 0.000 0.376 469 F C 0.950 176.614 175.800 -0.227 0.000 1.085 469 F CA 0.272 58.126 58.000 -0.243 0.000 1.260 469 F CB 0.382 39.175 39.000 -0.345 0.000 1.095 469 F HN 0.669 nan 8.300 nan 0.000 0.573 470 Y N 0.944 121.316 120.300 0.120 0.000 2.153 470 Y HA -0.152 4.397 4.550 -0.002 0.000 0.289 470 Y C 1.598 177.574 175.900 0.127 0.000 1.127 470 Y CA 1.052 59.223 58.100 0.120 0.000 1.131 470 Y CB -0.362 38.180 38.460 0.137 0.000 0.995 470 Y HN 0.633 nan 8.280 nan 0.000 0.505 471 H N -0.436 118.824 119.070 0.317 0.000 2.408 471 H HA 0.327 4.882 4.556 -0.002 0.000 0.352 471 H C -0.529 174.864 175.328 0.108 0.000 1.607 471 H CA -0.973 55.180 56.048 0.175 0.000 1.445 471 H CB 0.306 30.146 29.762 0.130 0.000 1.664 471 H HN -0.141 nan 8.280 nan 0.000 0.605 472 K N -0.180 120.277 120.400 0.094 0.000 2.156 472 K HA 0.412 4.731 4.320 -0.002 0.000 0.271 472 K C -1.490 175.036 176.600 -0.123 0.000 0.995 472 K CA -0.749 55.509 56.287 -0.049 0.000 0.890 472 K CB 1.324 33.830 32.500 0.010 0.000 1.073 472 K HN 0.553 nan 8.250 nan 0.000 0.454 473 c N 4.462 122.859 118.600 -0.338 0.000 2.478 473 c HA 0.279 4.848 4.570 -0.002 0.000 0.334 473 c C -0.676 173.251 174.090 -0.271 0.000 1.106 473 c CA -0.779 55.288 56.329 -0.438 0.000 1.363 473 c CB -0.846 40.956 42.510 -1.179 0.000 1.941 473 c HN 0.963 nan 8.230 nan 0.000 0.436 474 D N 2.700 123.008 120.400 -0.155 0.000 2.511 474 D HA 0.307 4.946 4.640 -0.002 0.000 0.276 474 D C 0.797 177.029 176.300 -0.113 0.000 1.220 474 D CA -0.311 53.629 54.000 -0.100 0.000 1.077 474 D CB 0.524 41.287 40.800 -0.063 0.000 1.126 474 D HN 0.334 nan 8.370 nan 0.000 0.583 475 D N -0.855 119.493 120.400 -0.087 0.000 2.133 475 D HA -0.148 4.491 4.640 -0.002 0.000 0.195 475 D C 1.637 177.867 176.300 -0.118 0.000 0.997 475 D CA 1.093 55.023 54.000 -0.117 0.000 0.840 475 D CB -0.053 40.699 40.800 -0.079 0.000 0.947 475 D HN 0.387 nan 8.370 nan 0.000 0.452 476 E N -0.206 119.942 120.200 -0.086 0.000 2.204 476 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 476 E C 2.154 178.705 176.600 -0.080 0.000 0.989 476 E CA 0.196 56.552 56.400 -0.073 0.000 0.824 476 E CB -0.454 29.214 29.700 -0.052 0.000 0.756 476 E HN 0.316 nan 8.360 nan 0.000 0.477 477 c N 0.644 119.185 118.600 -0.098 0.000 2.476 477 c HA 0.010 4.579 4.570 -0.002 0.000 0.278 477 c C 1.544 175.564 174.090 -0.118 0.000 1.274 477 c CA -0.195 56.073 56.329 -0.102 0.000 1.713 477 c CB -0.569 41.856 42.510 -0.141 0.000 2.039 477 c HN 0.236 nan 8.230 nan 0.000 0.484 478 M N 0.000 119.499 119.600 -0.168 0.000 2.572 478 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 478 M CA 0.000 55.186 55.300 -0.191 0.000 0.988 478 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 478 M HN 0.000 nan 8.290 nan 0.000 0.411