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 3n0t_1_B DATA FIRST_RESID 28 DATA SEQUENCE DPGFQERFFQ QRLDHFNFER FGNKTFPQRF LVSDRFWVRG EGPIFFYTGN DATA SEQUENCE EGDVWAFANN SAFVAELAAE RGALLVFAEH RYYGKSLPFG AQSTQRGHTE DATA SEQUENCE LLTVEQALAD FAELLRALRR DLGAQDAPAI AFGGSYGGML SAYLRMKYPH DATA SEQUENCE LVAGALAASA PVLAVAGLGD SNQFFRDVTA DFEGQSPKcT QGVREAFRQI DATA SEQUENCE KDLFLQGAYD TVRWEFGTcQ PLSDEKDLTQ LFMFARNAFT VLAMMDYPYP DATA SEQUENCE TDFLGPLPAN PVKVGcDRLL SEAQRITGLR ALAGLVYNAS GSEHcYDIYR DATA SEQUENCE LYHScADPTG cGTGPDARAW DYQAcTEINL TFASNNVTDM FPDLPFTDEL DATA SEQUENCE RQRYcLDTWG VWPRPDWLLT SFWGGDLRAA SNIIFSNGNL DPWAGGGIRR DATA SEQUENCE NLSASVIAVT IQGGAHHLDL RASHPEDPAS VVEARKLEAT IIGEWVKAAR DATA SEQUENCE RE 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.262 176.300 -0.063 0.000 2.045 28 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 28 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 29 P HA 0.371 nan 4.420 nan 0.000 0.231 29 P C 1.151 178.146 177.300 -0.509 0.000 1.168 29 P CA 1.497 64.362 63.100 -0.392 0.000 0.779 29 P CB 0.426 31.730 31.700 -0.660 0.000 0.844 30 G N -0.148 108.463 108.800 -0.315 0.000 2.326 30 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.286 30 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.286 30 G C -0.333 174.470 174.900 -0.162 0.000 1.096 30 G CA -0.754 44.233 45.100 -0.188 0.000 1.003 30 G HN 0.138 nan 8.290 nan 0.000 0.503 31 F N 0.323 120.267 119.950 -0.010 0.000 2.538 31 F HA 0.390 4.912 4.527 -0.008 0.000 0.371 31 F C 1.176 176.988 175.800 0.021 0.000 1.087 31 F CA 0.251 58.214 58.000 -0.062 0.000 1.250 31 F CB 1.037 39.885 39.000 -0.253 0.000 1.110 31 F HN 0.204 nan 8.300 nan 0.000 0.570 32 Q N 2.171 122.054 119.800 0.137 0.000 2.290 32 Q HA 0.193 4.528 4.340 -0.008 0.000 0.259 32 Q C -0.238 175.726 176.000 -0.061 0.000 0.941 32 Q CA -0.925 54.910 55.803 0.052 0.000 0.912 32 Q CB 1.643 30.378 28.738 -0.004 0.000 1.244 32 Q HN 0.655 nan 8.270 nan 0.000 0.441 33 E N 2.603 122.786 120.200 -0.028 0.000 2.223 33 E HA 0.232 4.577 4.350 -0.008 0.000 0.282 33 E C -0.373 176.018 176.600 -0.348 0.000 1.046 33 E CA -0.271 56.020 56.400 -0.183 0.000 0.857 33 E CB 0.441 30.175 29.700 0.057 0.000 1.055 33 E HN 0.280 nan 8.360 nan 0.000 0.409 34 R N 3.217 123.275 120.500 -0.737 0.000 2.888 34 R HA 0.514 4.849 4.340 -0.008 0.000 0.264 34 R C -1.125 174.596 176.300 -0.964 0.000 1.045 34 R CA -0.808 54.822 56.100 -0.784 0.000 0.962 34 R CB 0.990 30.674 30.300 -1.027 0.000 1.210 34 R HN 0.450 nan 8.270 nan 0.000 0.479 35 F N 0.382 120.225 119.950 -0.177 0.000 2.551 35 F HA 0.490 5.012 4.527 -0.009 0.000 0.316 35 F C -0.396 175.616 175.800 0.353 0.000 1.089 35 F CA -0.897 57.158 58.000 0.092 0.000 0.915 35 F CB 1.715 40.739 39.000 0.041 0.000 1.186 35 F HN 0.271 nan 8.300 nan 0.000 0.456 36 F N 2.776 122.973 119.950 0.412 0.000 2.467 36 F HA 0.437 4.959 4.527 -0.009 0.000 0.336 36 F C -0.252 175.569 175.800 0.034 0.000 1.123 36 F CA -0.920 57.224 58.000 0.239 0.000 0.964 36 F CB 1.321 40.405 39.000 0.140 0.000 1.136 36 F HN 0.300 nan 8.300 nan 0.000 0.447 37 Q N 4.884 124.289 119.800 -0.659 0.000 2.409 37 Q HA 0.047 4.382 4.340 -0.008 0.000 0.240 37 Q C -0.578 174.810 176.000 -1.021 0.000 1.226 37 Q CA 0.118 55.530 55.803 -0.651 0.000 0.895 37 Q CB 0.387 28.891 28.738 -0.390 0.000 1.491 37 Q HN 0.658 nan 8.270 nan 0.000 0.509 38 Q N 1.968 121.243 119.800 -0.875 0.000 2.261 38 Q HA 0.184 4.519 4.340 -0.008 0.000 0.252 38 Q C -0.573 175.165 176.000 -0.436 0.000 0.915 38 Q CA -0.231 55.173 55.803 -0.664 0.000 0.915 38 Q CB 0.747 29.072 28.738 -0.689 0.000 1.204 38 Q HN 0.309 nan 8.270 nan 0.000 0.421 39 R N 4.042 124.380 120.500 -0.270 0.000 2.522 39 R HA 0.038 4.373 4.340 -0.008 0.000 0.284 39 R C 0.902 177.076 176.300 -0.210 0.000 1.032 39 R CA -0.038 55.901 56.100 -0.268 0.000 1.049 39 R CB 0.368 30.448 30.300 -0.366 0.000 0.956 39 R HN 0.803 nan 8.270 nan 0.000 0.422 40 L N 0.994 122.163 121.223 -0.090 0.000 1.989 40 L HA -0.165 4.170 4.340 -0.008 0.000 0.211 40 L C 0.751 177.524 176.870 -0.163 0.000 1.071 40 L CA 1.571 56.341 54.840 -0.117 0.000 0.749 40 L CB -0.144 41.760 42.059 -0.258 0.000 0.890 40 L HN 0.618 nan 8.230 nan 0.000 0.431 41 D N -1.799 118.513 120.400 -0.146 0.000 2.469 41 D HA 0.131 4.766 4.640 -0.008 0.000 0.251 41 D C 0.738 176.911 176.300 -0.211 0.000 1.173 41 D CA -0.297 53.682 54.000 -0.035 0.000 0.882 41 D CB 0.785 41.717 40.800 0.220 0.000 1.129 41 D HN 0.099 nan 8.370 nan 0.000 0.549 42 H N 2.825 121.813 119.070 -0.137 0.000 2.548 42 H HA 0.035 4.585 4.556 -0.009 0.000 0.268 42 H C 0.580 175.489 175.328 -0.698 0.000 0.975 42 H CA 0.618 56.379 56.048 -0.477 0.000 1.195 42 H CB 0.656 30.023 29.762 -0.659 0.000 1.397 42 H HN 0.401 nan 8.280 nan 0.000 0.572 43 F N -0.443 119.608 119.950 0.169 0.000 2.682 43 F HA 0.216 4.737 4.527 -0.010 0.000 0.308 43 F C 0.740 176.662 175.800 0.205 0.000 1.093 43 F CA -0.220 57.896 58.000 0.192 0.000 1.244 43 F CB 0.699 39.812 39.000 0.189 0.000 1.052 43 F HN -0.056 nan 8.300 nan 0.000 0.573 44 N N -0.403 118.441 118.700 0.240 0.000 2.397 44 N HA 0.181 4.916 4.740 -0.008 0.000 0.291 44 N C -0.421 175.180 175.510 0.152 0.000 1.065 44 N CA -0.313 52.896 53.050 0.266 0.000 0.884 44 N CB 1.025 39.654 38.487 0.236 0.000 1.551 44 N HN -0.005 nan 8.380 nan 0.000 0.487 45 F N 1.333 121.333 119.950 0.084 0.000 2.754 45 F HA 0.239 4.760 4.527 -0.009 0.000 0.297 45 F C 1.681 177.510 175.800 0.048 0.000 1.122 45 F CA 0.362 58.398 58.000 0.061 0.000 1.400 45 F CB 0.781 39.810 39.000 0.049 0.000 1.117 45 F HN 0.488 nan 8.300 nan 0.000 0.587 46 E N -0.807 119.503 120.200 0.184 0.000 2.306 46 E HA 0.034 4.379 4.350 -0.008 0.000 0.201 46 E C 2.001 178.591 176.600 -0.016 0.000 0.874 46 E CA -0.305 56.145 56.400 0.084 0.000 0.972 46 E CB -0.018 29.721 29.700 0.066 0.000 0.957 46 E HN -0.021 nan 8.360 nan 0.000 0.492 47 R N 0.635 121.095 120.500 -0.067 0.000 2.113 47 R HA -0.105 4.230 4.340 -0.008 0.000 0.244 47 R C 0.812 176.716 176.300 -0.662 0.000 1.142 47 R CA 1.503 57.393 56.100 -0.350 0.000 0.953 47 R CB -0.195 29.915 30.300 -0.316 0.000 0.860 47 R HN 0.185 nan 8.270 nan 0.000 0.438 48 F N -0.804 119.193 119.950 0.078 0.000 2.764 48 F HA 0.288 4.812 4.527 -0.005 0.000 0.310 48 F C 1.533 177.353 175.800 0.032 0.000 1.124 48 F CA 0.115 58.158 58.000 0.072 0.000 1.252 48 F CB 0.269 39.324 39.000 0.093 0.000 1.010 48 F HN 0.197 nan 8.300 nan 0.000 0.518 49 G N 2.563 111.430 108.800 0.111 0.000 2.686 49 G HA2 -0.483 3.472 3.960 -0.008 0.000 0.359 49 G HA3 -0.483 3.472 3.960 -0.008 0.000 0.359 49 G C 1.196 176.127 174.900 0.050 0.000 1.222 49 G CA 1.279 46.427 45.100 0.080 0.000 0.956 49 G HN 0.502 nan 8.290 nan 0.000 0.565 50 N N 1.316 120.041 118.700 0.043 0.000 2.251 50 N HA 0.115 4.850 4.740 -0.008 0.000 0.217 50 N C 0.304 175.816 175.510 0.004 0.000 1.124 50 N CA 0.312 53.366 53.050 0.008 0.000 0.843 50 N CB 0.189 38.685 38.487 0.015 0.000 1.024 50 N HN 0.682 nan 8.380 nan 0.000 0.501 51 K N 0.596 121.022 120.400 0.043 0.000 2.319 51 K HA 0.152 4.467 4.320 -0.008 0.000 0.265 51 K C 0.490 177.082 176.600 -0.014 0.000 1.000 51 K CA 0.201 56.512 56.287 0.041 0.000 0.943 51 K CB 0.641 33.212 32.500 0.118 0.000 0.950 51 K HN 0.380 nan 8.250 nan 0.000 0.485 52 T N -1.265 113.269 114.554 -0.034 0.000 2.858 52 T HA 0.739 5.084 4.350 -0.008 0.000 0.285 52 T C -0.778 173.926 174.700 0.007 0.000 1.052 52 T CA -0.989 61.065 62.100 -0.075 0.000 1.009 52 T CB 0.897 69.663 68.868 -0.171 0.000 1.241 52 T HN 0.548 nan 8.240 nan 0.000 0.542 53 F N -1.829 118.000 119.950 -0.202 0.000 2.641 53 F HA 0.779 5.301 4.527 -0.008 0.000 0.308 53 F C -3.423 172.310 175.800 -0.112 0.000 1.105 53 F CA -2.803 55.087 58.000 -0.184 0.000 0.964 53 F CB 1.080 39.919 39.000 -0.267 0.000 1.294 53 F HN 0.377 nan 8.300 nan 0.000 0.442 54 P HA 0.161 nan 4.420 nan 0.000 0.282 54 P C -1.403 175.934 177.300 0.063 0.000 1.274 54 P CA -0.046 63.014 63.100 -0.065 0.000 0.770 54 P CB 1.321 32.993 31.700 -0.048 0.000 0.867 55 Q N 3.319 123.096 119.800 -0.038 0.000 2.278 55 Q HA 0.276 4.611 4.340 -0.008 0.000 0.257 55 Q C -0.285 175.928 176.000 0.355 0.000 0.928 55 Q CA -0.847 55.049 55.803 0.156 0.000 0.932 55 Q CB 1.086 29.854 28.738 0.051 0.000 1.221 55 Q HN 0.315 nan 8.270 nan 0.000 0.434 56 R N 3.841 124.497 120.500 0.260 0.000 2.390 56 R HA 0.397 4.732 4.340 -0.008 0.000 0.291 56 R C -1.239 175.087 176.300 0.043 0.000 1.070 56 R CA -0.073 55.944 56.100 -0.140 0.000 1.014 56 R CB 0.446 30.599 30.300 -0.246 0.000 1.007 56 R HN 0.550 nan 8.270 nan 0.000 0.466 57 F N 2.404 122.186 119.950 -0.279 0.000 2.608 57 F HA 0.456 4.978 4.527 -0.008 0.000 0.309 57 F C -1.877 173.736 175.800 -0.311 0.000 1.103 57 F CA -1.339 56.516 58.000 -0.243 0.000 0.954 57 F CB 1.170 40.079 39.000 -0.152 0.000 1.267 57 F HN 0.158 nan 8.300 nan 0.000 0.444 58 L N 4.076 125.117 121.223 -0.304 0.000 2.322 58 L HA 0.847 5.182 4.340 -0.008 0.000 0.279 58 L C -0.712 176.144 176.870 -0.023 0.000 1.036 58 L CA -1.399 53.188 54.840 -0.422 0.000 0.807 58 L CB 1.612 43.062 42.059 -1.015 0.000 1.226 58 L HN 0.724 nan 8.230 nan 0.000 0.433 59 V N 1.864 121.841 119.914 0.105 0.000 2.686 59 V HA 0.604 4.719 4.120 -0.008 0.000 0.306 59 V C -0.969 175.206 176.094 0.136 0.000 1.065 59 V CA -0.055 62.361 62.300 0.195 0.000 0.894 59 V CB 2.398 34.329 31.823 0.180 0.000 1.004 59 V HN 0.808 nan 8.190 nan 0.000 0.424 60 S N 3.612 119.333 115.700 0.034 0.000 2.594 60 S HA 0.532 4.997 4.470 -0.008 0.000 0.296 60 S C -0.420 174.083 174.600 -0.162 0.000 1.124 60 S CA -0.172 57.914 58.200 -0.190 0.000 1.011 60 S CB 1.522 64.392 63.200 -0.550 0.000 1.016 60 S HN 0.996 nan 8.310 nan 0.000 0.485 61 D N 3.758 124.077 120.400 -0.135 0.000 2.462 61 D HA 0.107 4.742 4.640 -0.008 0.000 0.221 61 D C 1.188 177.443 176.300 -0.076 0.000 1.173 61 D CA -0.426 53.565 54.000 -0.014 0.000 0.831 61 D CB -0.034 40.845 40.800 0.131 0.000 1.001 61 D HN 0.514 nan 8.370 nan 0.000 0.499 62 R N -0.116 120.172 120.500 -0.354 0.000 2.105 62 R HA -0.110 4.225 4.340 -0.008 0.000 0.239 62 R C 0.734 176.769 176.300 -0.441 0.000 1.135 62 R CA 1.385 57.167 56.100 -0.529 0.000 0.967 62 R CB -0.107 29.623 30.300 -0.950 0.000 0.861 62 R HN 0.122 nan 8.270 nan 0.000 0.442 63 F N -1.886 118.059 119.950 -0.008 0.000 2.656 63 F HA 0.105 4.627 4.527 -0.008 0.000 0.291 63 F C 0.552 176.386 175.800 0.057 0.000 1.122 63 F CA -0.937 57.059 58.000 -0.008 0.000 1.427 63 F CB -0.598 38.370 39.000 -0.053 0.000 1.125 63 F HN 0.009 nan 8.300 nan 0.000 0.583 64 W N 2.477 123.772 121.300 -0.008 0.000 2.505 64 W HA 0.270 4.925 4.660 -0.008 0.000 0.332 64 W C -0.315 176.183 176.519 -0.035 0.000 1.434 64 W CA -0.376 56.946 57.345 -0.039 0.000 1.320 64 W CB 0.238 29.665 29.460 -0.055 0.000 1.363 64 W HN -0.370 nan 8.180 nan 0.000 0.565 65 V N 8.183 127.934 119.914 -0.272 0.000 2.258 65 V HA 0.259 4.374 4.120 -0.008 0.000 0.258 65 V C 1.118 176.749 176.094 -0.771 0.000 1.121 65 V CA -0.479 61.595 62.300 -0.376 0.000 0.942 65 V CB -1.097 30.620 31.823 -0.178 0.000 1.170 65 V HN 0.483 nan 8.190 nan 0.000 0.487 66 R N 2.649 122.466 120.500 -1.139 0.000 2.494 66 R HA 0.387 4.722 4.340 -0.008 0.000 0.291 66 R C 1.610 177.533 176.300 -0.629 0.000 0.953 66 R CA 0.886 56.151 56.100 -1.391 0.000 1.098 66 R CB -1.016 28.649 30.300 -1.059 0.000 0.911 66 R HN 1.858 nan 8.270 nan 0.000 0.407 67 G N -0.868 107.681 108.800 -0.420 0.000 2.241 67 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.244 67 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.244 67 G C 0.920 175.759 174.900 -0.102 0.000 0.998 67 G CA 1.205 46.204 45.100 -0.170 0.000 0.621 67 G HN 1.722 nan 8.290 nan 0.000 0.519 68 E N -0.219 119.899 120.200 -0.136 0.000 2.399 68 E HA 0.592 4.937 4.350 -0.008 0.000 0.206 68 E C 1.708 178.306 176.600 -0.003 0.000 0.812 68 E CA 1.270 57.633 56.400 -0.061 0.000 1.138 68 E CB -0.224 29.428 29.700 -0.079 0.000 1.140 68 E HN 1.724 nan 8.360 nan 0.000 0.536 69 G N 2.129 110.932 108.800 0.004 0.000 2.476 69 G HA2 0.532 4.487 3.960 -0.008 0.000 0.269 69 G HA3 0.532 4.487 3.960 -0.008 0.000 0.269 69 G C -2.311 172.734 174.900 0.242 0.000 1.195 69 G CA -0.507 44.662 45.100 0.114 0.000 0.843 69 G HN 0.216 nan 8.290 nan 0.000 0.545 70 P HA 0.380 nan 4.420 nan 0.000 0.282 70 P C -0.466 176.826 177.300 -0.014 0.000 1.287 70 P CA -0.640 62.514 63.100 0.089 0.000 0.792 70 P CB 1.401 33.182 31.700 0.136 0.000 1.163 71 I N 0.206 120.806 120.570 0.049 0.000 2.321 71 I HA 0.224 4.389 4.170 -0.008 0.000 0.291 71 I C -0.095 176.231 176.117 0.348 0.000 0.998 71 I CA -0.543 60.769 61.300 0.020 0.000 1.227 71 I CB 0.192 38.178 38.000 -0.024 0.000 1.368 71 I HN 0.054 nan 8.210 nan 0.000 0.466 72 F N 6.841 126.836 119.950 0.076 0.000 2.371 72 F HA 0.317 4.839 4.527 -0.008 0.000 0.363 72 F C -0.247 175.619 175.800 0.110 0.000 1.122 72 F CA -1.118 56.972 58.000 0.151 0.000 1.129 72 F CB 0.592 39.552 39.000 -0.067 0.000 1.173 72 F HN 0.228 nan 8.300 nan 0.000 0.489 73 F N 5.177 125.226 119.950 0.165 0.000 2.402 73 F HA 0.335 4.857 4.527 -0.008 0.000 0.355 73 F C -1.057 174.612 175.800 -0.218 0.000 1.123 73 F CA -1.028 56.919 58.000 -0.088 0.000 1.021 73 F CB 0.701 39.606 39.000 -0.159 0.000 1.160 73 F HN 0.374 nan 8.300 nan 0.000 0.451 74 Y N 5.218 125.012 120.300 -0.844 0.000 2.383 74 Y HA 0.240 4.785 4.550 -0.008 0.000 0.344 74 Y C 0.516 175.809 175.900 -1.012 0.000 0.986 74 Y CA -0.680 56.851 58.100 -0.949 0.000 1.175 74 Y CB 0.927 38.387 38.460 -1.667 0.000 1.152 74 Y HN 0.638 nan 8.280 nan 0.000 0.511 75 T N 3.193 117.190 114.554 -0.928 0.000 3.176 75 T HA 0.339 4.684 4.350 -0.008 0.000 0.301 75 T C 0.695 175.012 174.700 -0.638 0.000 1.115 75 T CA -0.503 60.972 62.100 -1.043 0.000 1.027 75 T CB -0.311 68.107 68.868 -0.751 0.000 1.063 75 T HN 0.906 nan 8.240 nan 0.000 0.669 76 G N 4.233 112.867 108.800 -0.277 0.000 2.265 76 G HA2 0.233 4.188 3.960 -0.008 0.000 0.240 76 G HA3 0.233 4.188 3.960 -0.008 0.000 0.240 76 G C 0.466 175.362 174.900 -0.007 0.000 1.270 76 G CA -0.685 44.419 45.100 0.007 0.000 0.901 76 G HN 0.869 nan 8.290 nan 0.000 0.507 77 N N 0.987 119.397 118.700 -0.484 0.000 2.752 77 N HA 0.103 4.838 4.740 -0.008 0.000 0.316 77 N C 0.871 176.254 175.510 -0.213 0.000 1.343 77 N CA -0.666 52.196 53.050 -0.315 0.000 0.875 77 N CB 0.144 38.386 38.487 -0.408 0.000 1.120 77 N HN 0.522 nan 8.380 nan 0.000 0.562 78 E N 0.196 120.192 120.200 -0.340 0.000 3.079 78 E HA 0.178 4.523 4.350 -0.008 0.000 0.267 78 E C -0.040 176.362 176.600 -0.330 0.000 1.509 78 E CA -0.174 55.690 56.400 -0.893 0.000 1.630 78 E CB -1.241 28.086 29.700 -0.621 0.000 1.373 78 E HN 0.631 nan 8.360 nan 0.000 0.439 79 G N 0.194 109.017 108.800 0.039 0.000 2.494 79 G HA2 0.032 3.987 3.960 -0.008 0.000 0.308 79 G HA3 0.032 3.987 3.960 -0.008 0.000 0.308 79 G C -1.617 173.421 174.900 0.231 0.000 1.263 79 G CA -0.702 44.520 45.100 0.203 0.000 0.840 79 G HN 0.164 nan 8.290 nan 0.000 0.479 80 D N 0.207 120.638 120.400 0.051 0.000 2.417 80 D HA 0.088 4.723 4.640 -0.008 0.000 0.250 80 D C 1.645 177.865 176.300 -0.134 0.000 1.166 80 D CA 0.001 54.033 54.000 0.055 0.000 0.881 80 D CB 1.837 42.674 40.800 0.062 0.000 1.164 80 D HN 0.118 nan 8.370 nan 0.000 0.467 81 V N 5.343 125.283 119.914 0.044 0.000 2.469 81 V HA -0.241 3.874 4.120 -0.008 0.000 0.251 81 V C 1.449 177.374 176.094 -0.280 0.000 1.064 81 V CA 1.568 63.868 62.300 -0.000 0.000 1.066 81 V CB -0.451 31.348 31.823 -0.040 0.000 0.667 81 V HN 0.663 nan 8.190 nan 0.000 0.461 82 W N -0.261 120.897 121.300 -0.238 0.000 2.402 82 W HA 0.006 4.661 4.660 -0.008 0.000 0.286 82 W C 2.515 178.844 176.519 -0.316 0.000 1.221 82 W CA 1.228 58.396 57.345 -0.296 0.000 1.257 82 W CB -0.476 28.864 29.460 -0.200 0.000 1.120 82 W HN 0.289 nan 8.180 nan 0.000 0.551 83 A N 0.014 122.722 122.820 -0.186 0.000 1.902 83 A HA -0.190 4.126 4.320 -0.008 0.000 0.217 83 A C 1.629 179.049 177.584 -0.274 0.000 1.181 83 A CA 1.622 53.515 52.037 -0.241 0.000 0.623 83 A CB -1.173 17.599 19.000 -0.380 0.000 0.818 83 A HN 0.288 nan 8.150 nan 0.000 0.443 84 F N 0.043 119.980 119.950 -0.021 0.000 2.206 84 F HA 0.128 4.650 4.527 -0.008 0.000 0.298 84 F C 2.712 178.295 175.800 -0.361 0.000 1.090 84 F CA 0.399 58.284 58.000 -0.191 0.000 1.323 84 F CB -0.936 37.843 39.000 -0.369 0.000 1.028 84 F HN 0.228 nan 8.300 nan 0.000 0.492 85 A N 0.646 123.148 122.820 -0.530 0.000 1.930 85 A HA -0.151 4.164 4.320 -0.008 0.000 0.217 85 A C 1.987 179.323 177.584 -0.414 0.000 1.175 85 A CA 1.762 53.148 52.037 -1.085 0.000 0.627 85 A CB -0.731 17.361 19.000 -1.513 0.000 0.815 85 A HN 0.319 nan 8.150 nan 0.000 0.443 86 N N 0.447 119.028 118.700 -0.198 0.000 2.409 86 N HA -0.043 4.692 4.740 -0.008 0.000 0.179 86 N C 0.827 176.263 175.510 -0.122 0.000 1.032 86 N CA 0.895 53.899 53.050 -0.077 0.000 0.898 86 N CB -0.260 38.218 38.487 -0.014 0.000 0.971 86 N HN 0.521 nan 8.380 nan 0.000 0.441 87 N N -0.613 117.960 118.700 -0.212 0.000 2.184 87 N HA 0.125 4.860 4.740 -0.008 0.000 0.206 87 N C -0.499 174.887 175.510 -0.206 0.000 1.151 87 N CA 0.158 53.004 53.050 -0.339 0.000 0.878 87 N CB 0.748 38.698 38.487 -0.895 0.000 1.014 87 N HN -0.091 nan 8.380 nan 0.000 0.512 88 S N 0.523 116.186 115.700 -0.061 0.000 2.272 88 S HA 0.321 4.786 4.470 -0.008 0.000 0.207 88 S C 1.084 175.771 174.600 0.145 0.000 1.336 88 S CA -0.490 57.766 58.200 0.093 0.000 1.259 88 S CB 0.954 64.273 63.200 0.199 0.000 1.130 88 S HN 0.286 nan 8.310 nan 0.000 0.444 89 A N 0.765 123.640 122.820 0.092 0.000 2.125 89 A HA -0.042 4.273 4.320 -0.008 0.000 0.219 89 A C 1.534 179.190 177.584 0.120 0.000 1.156 89 A CA 1.031 53.123 52.037 0.092 0.000 0.671 89 A CB -0.638 nan 19.000 nan 0.000 0.794 89 A HN 0.676 nan 8.150 nan 0.000 0.459 90 F N 0.727 120.685 119.950 0.013 0.000 2.234 90 F HA -0.125 4.397 4.527 -0.009 0.000 0.299 90 F C 1.922 177.693 175.800 -0.049 0.000 1.087 90 F CA 1.663 59.658 58.000 -0.008 0.000 1.340 90 F CB -0.237 38.769 39.000 0.010 0.000 1.031 90 F HN 0.030 nan 8.300 nan 0.000 0.500 91 V N 0.871 120.650 119.914 -0.225 0.000 2.295 91 V HA -0.281 3.834 4.120 -0.008 0.000 0.246 91 V C 2.841 178.797 176.094 -0.230 0.000 1.049 91 V CA 1.829 63.822 62.300 -0.511 0.000 1.024 91 V CB -1.795 29.754 31.823 -0.458 0.000 0.648 91 V HN 0.469 nan 8.190 nan 0.000 0.447 92 A N -0.485 122.327 122.820 -0.013 0.000 1.930 92 A HA -0.216 4.099 4.320 -0.008 0.000 0.217 92 A C 2.207 179.678 177.584 -0.189 0.000 1.175 92 A CA 1.775 53.834 52.037 0.037 0.000 0.627 92 A CB -0.443 18.628 19.000 0.118 0.000 0.815 92 A HN 0.611 nan 8.150 nan 0.000 0.443 93 E N -0.840 119.243 120.200 -0.195 0.000 2.031 93 E HA -0.185 4.160 4.350 -0.008 0.000 0.193 93 E C 1.901 178.327 176.600 -0.291 0.000 0.994 93 E CA 1.242 57.501 56.400 -0.235 0.000 0.800 93 E CB -0.233 29.419 29.700 -0.079 0.000 0.752 93 E HN 0.444 nan 8.360 nan 0.000 0.447 94 L N 0.701 121.726 121.223 -0.329 0.000 2.131 94 L HA -0.096 4.239 4.340 -0.008 0.000 0.210 94 L C 2.083 178.947 176.870 -0.010 0.000 1.092 94 L CA 1.625 56.331 54.840 -0.223 0.000 0.759 94 L CB -0.508 41.261 42.059 -0.483 0.000 0.903 94 L HN 0.041 nan 8.230 nan 0.000 0.435 95 A N -0.776 122.019 122.820 -0.042 0.000 1.898 95 A HA -0.071 4.244 4.320 -0.008 0.000 0.216 95 A C 2.451 179.839 177.584 -0.326 0.000 1.181 95 A CA 1.511 53.455 52.037 -0.154 0.000 0.620 95 A CB -0.987 18.024 19.000 0.017 0.000 0.819 95 A HN 0.486 nan 8.150 nan 0.000 0.442 96 A N -0.300 122.056 122.820 -0.773 0.000 1.933 96 A HA -0.174 4.141 4.320 -0.008 0.000 0.218 96 A C 1.908 179.287 177.584 -0.341 0.000 1.175 96 A CA 1.700 53.174 52.037 -0.938 0.000 0.628 96 A CB -0.441 17.819 19.000 -1.233 0.000 0.814 96 A HN 0.637 nan 8.150 nan 0.000 0.444 97 E N -1.225 118.832 120.200 -0.238 0.000 2.216 97 E HA -0.030 4.315 4.350 -0.008 0.000 0.192 97 E C 1.640 178.200 176.600 -0.068 0.000 0.988 97 E CA 0.325 56.656 56.400 -0.116 0.000 0.834 97 E CB 0.107 29.761 29.700 -0.077 0.000 0.772 97 E HN 0.297 nan 8.360 nan 0.000 0.479 98 R N -0.704 119.751 120.500 -0.076 0.000 2.397 98 R HA 0.129 4.464 4.340 -0.008 0.000 0.241 98 R C 0.869 177.119 176.300 -0.084 0.000 0.914 98 R CA 0.630 56.697 56.100 -0.056 0.000 1.071 98 R CB 0.926 31.227 30.300 0.002 0.000 1.116 98 R HN 0.215 nan 8.270 nan 0.000 0.524 99 G N 1.455 110.214 108.800 -0.068 0.000 2.221 99 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.265 99 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.265 99 G C 0.212 175.146 174.900 0.056 0.000 1.041 99 G CA 0.450 45.557 45.100 0.012 0.000 0.807 99 G HN 0.529 nan 8.290 nan 0.000 0.502 100 A N -0.745 121.997 122.820 -0.131 0.000 2.316 100 A HA 0.786 5.101 4.320 -0.008 0.000 0.284 100 A C 0.390 177.914 177.584 -0.101 0.000 1.115 100 A CA -0.266 51.589 52.037 -0.303 0.000 0.812 100 A CB 0.998 19.176 19.000 -1.369 0.000 1.064 100 A HN 1.528 nan 8.150 nan 0.000 0.489 101 L N 1.796 122.861 121.223 -0.263 0.000 2.380 101 L HA 0.490 4.825 4.340 -0.008 0.000 0.273 101 L C -0.672 176.110 176.870 -0.146 0.000 1.138 101 L CA 0.265 54.858 54.840 -0.411 0.000 0.832 101 L CB 0.373 41.810 42.059 -1.037 0.000 1.124 101 L HN 0.564 nan 8.230 nan 0.000 0.454 102 L N 5.919 127.133 121.223 -0.015 0.000 2.287 102 L HA 0.575 4.910 4.340 -0.008 0.000 0.287 102 L C -0.966 176.037 176.870 0.221 0.000 1.022 102 L CA -0.551 54.398 54.840 0.182 0.000 0.814 102 L CB 1.699 43.935 42.059 0.295 0.000 1.217 102 L HN 0.359 nan 8.230 nan 0.000 0.420 103 V N 4.048 124.049 119.914 0.145 0.000 2.482 103 V HA 0.367 4.482 4.120 -0.008 0.000 0.295 103 V C -0.720 175.232 176.094 -0.237 0.000 1.026 103 V CA -0.418 61.892 62.300 0.017 0.000 0.856 103 V CB 1.667 33.463 31.823 -0.045 0.000 1.001 103 V HN 0.408 nan 8.190 nan 0.000 0.424 104 F N 3.603 123.333 119.950 -0.366 0.000 2.308 104 F HA 0.692 5.214 4.527 -0.008 0.000 0.370 104 F C 0.741 176.281 175.800 -0.433 0.000 1.100 104 F CA -0.438 57.276 58.000 -0.476 0.000 1.108 104 F CB 1.412 40.011 39.000 -0.669 0.000 1.293 104 F HN 0.568 nan 8.300 nan 0.000 0.478 105 A N 3.768 126.288 122.820 -0.500 0.000 2.289 105 A HA 0.334 4.649 4.320 -0.008 0.000 0.298 105 A C -0.130 177.479 177.584 0.041 0.000 1.208 105 A CA -0.535 51.354 52.037 -0.245 0.000 0.845 105 A CB 0.432 19.185 19.000 -0.412 0.000 1.125 105 A HN 0.744 nan 8.150 nan 0.000 0.517 106 E N 1.649 121.981 120.200 0.221 0.000 2.316 106 E HA 0.079 4.424 4.350 -0.008 0.000 0.275 106 E C -0.289 176.643 176.600 0.554 0.000 1.029 106 E CA -0.409 56.207 56.400 0.359 0.000 0.871 106 E CB 0.385 30.262 29.700 0.295 0.000 1.022 106 E HN 0.770 nan 8.360 nan 0.000 0.418 107 H N 4.544 123.926 119.070 0.521 0.000 2.848 107 H HA 0.036 4.586 4.556 -0.009 0.000 0.341 107 H C -0.152 175.532 175.328 0.593 0.000 1.060 107 H CA -0.100 56.285 56.048 0.562 0.000 1.444 107 H CB 0.477 30.549 29.762 0.516 0.000 1.446 107 H HN 0.552 nan 8.280 nan 0.000 0.583 108 R N 3.355 124.232 120.500 0.629 0.000 2.585 108 R HA -0.029 4.306 4.340 -0.008 0.000 0.275 108 R C -0.478 176.238 176.300 0.693 0.000 1.018 108 R CA -0.011 56.428 56.100 0.564 0.000 1.072 108 R CB 0.111 30.663 30.300 0.420 0.000 0.953 108 R HN 0.831 nan 8.270 nan 0.000 0.419 109 Y N -1.554 118.814 120.300 0.113 0.000 4.943 109 Y HA -0.284 4.261 4.550 -0.009 0.000 0.258 109 Y C -0.914 174.790 175.900 -0.326 0.000 0.930 109 Y CA 1.108 59.123 58.100 -0.142 0.000 1.902 109 Y CB -2.100 36.214 38.460 -0.244 0.000 1.386 109 Y HN 0.669 nan 8.280 nan 0.000 0.558 110 Y N -0.329 120.183 120.300 0.354 0.000 2.499 110 Y HA 0.597 5.142 4.550 -0.008 0.000 0.347 110 Y C 1.184 177.246 175.900 0.269 0.000 0.987 110 Y CA -0.489 57.791 58.100 0.301 0.000 1.044 110 Y CB 1.645 40.305 38.460 0.333 0.000 1.245 110 Y HN 0.134 nan 8.280 nan 0.000 0.461 111 G N 2.379 111.402 108.800 0.371 0.000 2.602 111 G HA2 -0.356 3.599 3.960 -0.008 0.000 0.310 111 G HA3 -0.356 3.599 3.960 -0.008 0.000 0.310 111 G C 0.772 175.819 174.900 0.244 0.000 1.183 111 G CA 0.830 46.099 45.100 0.280 0.000 0.979 111 G HN 0.657 nan 8.290 nan 0.000 0.545 112 K N 0.561 121.126 120.400 0.275 0.000 2.358 112 K HA 0.328 4.643 4.320 -0.008 0.000 0.197 112 K C 0.712 177.517 176.600 0.341 0.000 1.025 112 K CA 0.504 56.968 56.287 0.295 0.000 1.104 112 K CB 0.673 33.401 32.500 0.380 0.000 0.855 112 K HN 0.200 nan 8.250 nan 0.000 0.531 113 S N 2.145 118.053 115.700 0.346 0.000 3.965 113 S HA 0.260 4.725 4.470 -0.008 0.000 0.195 113 S C -0.243 174.511 174.600 0.256 0.000 1.449 113 S CA -0.283 58.172 58.200 0.424 0.000 0.965 113 S CB -0.265 63.227 63.200 0.486 0.000 1.459 113 S HN 0.160 nan 8.310 nan 0.000 0.476 114 L N 2.307 123.585 121.223 0.091 0.000 2.280 114 L HA 0.373 4.708 4.340 -0.008 0.000 0.287 114 L C -1.923 174.628 176.870 -0.532 0.000 1.023 114 L CA -2.234 52.452 54.840 -0.257 0.000 0.819 114 L CB 1.402 43.378 42.059 -0.138 0.000 1.212 114 L HN 0.118 nan 8.230 nan 0.000 0.420 115 P HA -0.057 nan 4.420 nan 0.000 0.226 115 P C 0.153 176.722 177.300 -1.218 0.000 1.153 115 P CA 1.243 63.384 63.100 -1.598 0.000 0.777 115 P CB 0.140 30.602 31.700 -2.065 0.000 0.794 116 F N -2.166 117.526 119.950 -0.431 0.000 2.811 116 F HA 0.461 4.983 4.527 -0.009 0.000 0.342 116 F C 1.450 177.127 175.800 -0.205 0.000 1.203 116 F CA -0.052 57.795 58.000 -0.255 0.000 1.173 116 F CB 0.058 38.934 39.000 -0.208 0.000 1.094 116 F HN -0.079 nan 8.300 nan 0.000 0.510 117 G N 1.590 110.349 108.800 -0.069 0.000 2.539 117 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.256 117 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.256 117 G C 1.149 176.025 174.900 -0.040 0.000 1.233 117 G CA 0.134 45.208 45.100 -0.043 0.000 0.936 117 G HN 0.633 nan 8.290 nan 0.000 0.571 118 A N -1.301 121.503 122.820 -0.025 0.000 2.172 118 A HA 0.340 4.655 4.320 -0.008 0.000 0.216 118 A C 2.706 180.274 177.584 -0.027 0.000 1.154 118 A CA 2.979 55.011 52.037 -0.009 0.000 0.701 118 A CB -0.875 18.126 19.000 0.003 0.000 0.789 118 A HN 2.156 nan 8.150 nan 0.000 0.465 119 Q N -0.787 118.950 119.800 -0.106 0.000 2.389 119 Q HA 0.034 4.369 4.340 -0.008 0.000 0.204 119 Q C 2.138 178.073 176.000 -0.108 0.000 0.944 119 Q CA 1.393 57.044 55.803 -0.254 0.000 0.908 119 Q CB -1.099 27.223 28.738 -0.695 0.000 1.002 119 Q HN 0.681 nan 8.270 nan 0.000 0.493 120 S N 1.411 117.128 115.700 0.027 0.000 2.368 120 S HA -0.186 4.279 4.470 -0.008 0.000 0.226 120 S C 2.216 177.008 174.600 0.321 0.000 1.044 120 S CA 2.093 60.402 58.200 0.181 0.000 1.062 120 S CB -0.547 62.573 63.200 -0.132 0.000 0.931 120 S HN 0.964 nan 8.310 nan 0.000 0.440 121 T N -0.213 114.471 114.554 0.216 0.000 3.194 121 T HA 0.130 4.475 4.350 -0.008 0.000 0.251 121 T C 0.368 175.265 174.700 0.329 0.000 1.132 121 T CA 0.033 62.271 62.100 0.231 0.000 1.028 121 T CB -0.051 68.920 68.868 0.171 0.000 0.976 121 T HN 0.126 nan 8.240 nan 0.000 0.535 122 Q N 1.446 121.435 119.800 0.314 0.000 2.266 122 Q HA 0.378 4.713 4.340 -0.008 0.000 0.261 122 Q C -0.180 176.068 176.000 0.413 0.000 0.985 122 Q CA -0.748 55.250 55.803 0.324 0.000 0.873 122 Q CB 1.865 30.730 28.738 0.213 0.000 1.306 122 Q HN 0.385 nan 8.270 nan 0.000 0.447 123 R N -0.039 120.621 120.500 0.268 0.000 2.523 123 R HA 0.073 4.408 4.340 -0.008 0.000 0.281 123 R C 0.729 177.062 176.300 0.056 0.000 0.969 123 R CA 1.710 57.923 56.100 0.188 0.000 1.093 123 R CB -0.219 30.055 30.300 -0.043 0.000 0.917 123 R HN 0.958 nan 8.270 nan 0.000 0.408 124 G N 3.269 112.048 108.800 -0.036 0.000 2.175 124 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.244 124 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.244 124 G C 0.078 174.608 174.900 -0.618 0.000 0.982 124 G CA 0.447 45.357 45.100 -0.317 0.000 0.641 124 G HN 0.844 nan 8.290 nan 0.000 0.527 125 H N -0.632 118.419 119.070 -0.031 0.000 3.078 125 H HA 0.286 4.838 4.556 -0.007 0.000 0.263 125 H C 2.120 177.528 175.328 0.132 0.000 1.177 125 H CA 0.826 56.816 56.048 -0.097 0.000 1.128 125 H CB 0.491 30.192 29.762 -0.102 0.000 1.623 125 H HN 0.381 nan 8.280 nan 0.000 0.592 126 T N -1.359 113.171 114.554 -0.041 0.000 3.100 126 T HA -0.115 4.230 4.350 -0.008 0.000 0.253 126 T C 1.704 176.092 174.700 -0.520 0.000 1.118 126 T CA 0.627 62.397 62.100 -0.550 0.000 1.058 126 T CB 0.092 68.153 68.868 -1.344 0.000 0.953 126 T HN 0.627 nan 8.240 nan 0.000 0.515 127 E N 2.044 122.195 120.200 -0.082 0.000 2.187 127 E HA -0.193 4.152 4.350 -0.008 0.000 0.199 127 E C 1.610 178.307 176.600 0.162 0.000 1.004 127 E CA 1.231 57.690 56.400 0.099 0.000 0.813 127 E CB -0.776 29.038 29.700 0.190 0.000 0.736 127 E HN 0.555 nan 8.360 nan 0.000 0.468 128 L N 0.610 121.956 121.223 0.205 0.000 2.611 128 L HA 0.214 4.549 4.340 -0.008 0.000 0.229 128 L C 0.537 177.515 176.870 0.180 0.000 1.137 128 L CA -0.531 54.451 54.840 0.235 0.000 0.901 128 L CB 0.179 42.354 42.059 0.193 0.000 1.098 128 L HN 0.143 nan 8.230 nan 0.000 0.456 129 L N 2.025 123.149 121.223 -0.164 0.000 2.302 129 L HA 0.359 4.694 4.340 -0.008 0.000 0.285 129 L C 0.236 177.182 176.870 0.127 0.000 1.090 129 L CA 0.365 55.060 54.840 -0.241 0.000 0.866 129 L CB 0.259 41.768 42.059 -0.918 0.000 1.244 129 L HN 0.145 nan 8.230 nan 0.000 0.435 130 T N 0.194 114.883 114.554 0.224 0.000 2.841 130 T HA 0.404 4.749 4.350 -0.008 0.000 0.296 130 T C 0.852 175.753 174.700 0.334 0.000 1.166 130 T CA -0.408 61.844 62.100 0.253 0.000 1.007 130 T CB 1.020 70.015 68.868 0.212 0.000 1.253 130 T HN -0.038 nan 8.240 nan 0.000 0.511 131 V N 1.018 121.157 119.914 0.375 0.000 2.427 131 V HA -0.054 4.061 4.120 -0.008 0.000 0.248 131 V C 2.617 178.908 176.094 0.328 0.000 1.051 131 V CA 2.030 64.560 62.300 0.384 0.000 1.048 131 V CB -1.036 31.003 31.823 0.360 0.000 0.666 131 V HN 0.925 nan 8.190 nan 0.000 0.456 132 E N -0.077 120.362 120.200 0.397 0.000 2.085 132 E HA -0.213 4.132 4.350 -0.008 0.000 0.194 132 E C 2.359 179.260 176.600 0.501 0.000 0.994 132 E CA 1.184 57.827 56.400 0.405 0.000 0.801 132 E CB -0.262 29.503 29.700 0.109 0.000 0.743 132 E HN 0.550 nan 8.360 nan 0.000 0.453 133 Q N -0.153 119.927 119.800 0.466 0.000 2.079 133 Q HA -0.031 4.304 4.340 -0.008 0.000 0.200 133 Q C 2.313 178.388 176.000 0.126 0.000 0.974 133 Q CA 1.392 57.471 55.803 0.460 0.000 0.840 133 Q CB -0.351 28.648 28.738 0.434 0.000 0.898 133 Q HN 0.324 nan 8.270 nan 0.000 0.430 134 A N 1.080 123.876 122.820 -0.039 0.000 1.902 134 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 134 A C 2.245 179.345 177.584 -0.808 0.000 1.181 134 A CA 1.075 52.798 52.037 -0.524 0.000 0.623 134 A CB -0.689 17.886 19.000 -0.709 0.000 0.818 134 A HN 0.278 nan 8.150 nan 0.000 0.443 135 L N -0.999 120.036 121.223 -0.313 0.000 2.056 135 L HA -0.143 4.192 4.340 -0.008 0.000 0.207 135 L C 3.017 179.674 176.870 -0.355 0.000 1.078 135 L CA 1.031 55.769 54.840 -0.169 0.000 0.749 135 L CB -0.452 41.732 42.059 0.208 0.000 0.901 135 L HN 0.421 nan 8.230 nan 0.000 0.433 136 A N -0.586 122.044 122.820 -0.318 0.000 2.066 136 A HA -0.169 4.146 4.320 -0.008 0.000 0.218 136 A C 1.818 178.952 177.584 -0.750 0.000 1.157 136 A CA 1.423 53.082 52.037 -0.631 0.000 0.670 136 A CB -0.341 18.185 19.000 -0.790 0.000 0.804 136 A HN 0.320 nan 8.150 nan 0.000 0.453 137 D N -0.247 119.866 120.400 -0.479 0.000 2.084 137 D HA -0.113 4.522 4.640 -0.008 0.000 0.196 137 D C 1.550 177.799 176.300 -0.086 0.000 0.985 137 D CA 1.141 55.066 54.000 -0.125 0.000 0.826 137 D CB -0.467 40.279 40.800 -0.091 0.000 0.978 137 D HN 0.408 nan 8.370 nan 0.000 0.456 138 F N 1.563 121.438 119.950 -0.126 0.000 2.126 138 F HA -0.064 4.459 4.527 -0.007 0.000 0.299 138 F C 2.510 178.045 175.800 -0.442 0.000 1.096 138 F CA 0.427 58.338 58.000 -0.148 0.000 1.255 138 F CB -1.377 37.581 39.000 -0.070 0.000 0.997 138 F HN -0.086 nan 8.300 nan 0.000 0.479 139 A N 0.128 122.705 122.820 -0.406 0.000 1.883 139 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 139 A C 2.210 179.572 177.584 -0.370 0.000 1.186 139 A CA 1.834 53.525 52.037 -0.578 0.000 0.624 139 A CB -0.773 17.633 19.000 -0.990 0.000 0.822 139 A HN 0.429 nan 8.150 nan 0.000 0.444 140 E N -0.818 119.231 120.200 -0.251 0.000 2.152 140 E HA -0.140 4.205 4.350 -0.008 0.000 0.192 140 E C 1.962 178.417 176.600 -0.241 0.000 0.983 140 E CA 1.114 57.448 56.400 -0.111 0.000 0.818 140 E CB -0.239 29.515 29.700 0.090 0.000 0.758 140 E HN 0.535 nan 8.360 nan 0.000 0.467 141 L N 1.022 122.022 121.223 -0.372 0.000 2.093 141 L HA -0.103 4.232 4.340 -0.008 0.000 0.208 141 L C 2.091 178.605 176.870 -0.592 0.000 1.085 141 L CA 1.307 55.669 54.840 -0.796 0.000 0.755 141 L CB -0.321 41.442 42.059 -0.494 0.000 0.904 141 L HN 0.062 nan 8.230 nan 0.000 0.435 142 L N -0.685 120.252 121.223 -0.477 0.000 2.012 142 L HA -0.220 4.115 4.340 -0.008 0.000 0.210 142 L C 2.860 179.520 176.870 -0.350 0.000 1.073 142 L CA 1.433 55.982 54.840 -0.486 0.000 0.748 142 L CB -0.382 41.302 42.059 -0.625 0.000 0.891 142 L HN 0.262 nan 8.230 nan 0.000 0.431 143 R N -0.614 119.707 120.500 -0.299 0.000 2.073 143 R HA -0.171 4.164 4.340 -0.008 0.000 0.234 143 R C 2.331 178.529 176.300 -0.169 0.000 1.134 143 R CA 1.449 57.434 56.100 -0.193 0.000 0.952 143 R CB -0.492 29.732 30.300 -0.127 0.000 0.850 143 R HN 0.381 nan 8.270 nan 0.000 0.433 144 A N 1.085 123.764 122.820 -0.235 0.000 1.898 144 A HA -0.118 4.198 4.320 -0.008 0.000 0.216 144 A C 2.194 179.658 177.584 -0.201 0.000 1.181 144 A CA 1.045 52.964 52.037 -0.196 0.000 0.620 144 A CB -0.488 18.319 19.000 -0.322 0.000 0.819 144 A HN 0.180 nan 8.150 nan 0.000 0.442 145 L N -1.012 120.031 121.223 -0.300 0.000 2.046 145 L HA -0.209 4.126 4.340 -0.008 0.000 0.208 145 L C 2.926 179.714 176.870 -0.138 0.000 1.077 145 L CA 1.474 56.176 54.840 -0.231 0.000 0.747 145 L CB -0.406 41.484 42.059 -0.281 0.000 0.896 145 L HN 0.363 nan 8.230 nan 0.000 0.432 146 R N -0.533 119.888 120.500 -0.133 0.000 2.073 146 R HA -0.150 4.185 4.340 -0.008 0.000 0.234 146 R C 2.456 178.742 176.300 -0.023 0.000 1.134 146 R CA 1.406 57.464 56.100 -0.070 0.000 0.952 146 R CB -0.263 29.989 30.300 -0.080 0.000 0.850 146 R HN 0.354 nan 8.270 nan 0.000 0.433 147 R N 0.450 120.934 120.500 -0.028 0.000 2.070 147 R HA -0.124 4.211 4.340 -0.008 0.000 0.232 147 R C 1.909 178.222 176.300 0.021 0.000 1.138 147 R CA 1.823 57.925 56.100 0.003 0.000 0.936 147 R CB -0.331 29.973 30.300 0.007 0.000 0.839 147 R HN 0.199 nan 8.270 nan 0.000 0.429 148 D N 0.653 121.064 120.400 0.018 0.000 2.123 148 D HA -0.156 4.479 4.640 -0.008 0.000 0.196 148 D C 1.827 178.160 176.300 0.055 0.000 0.992 148 D CA 1.192 55.216 54.000 0.040 0.000 0.833 148 D CB -0.129 40.698 40.800 0.045 0.000 0.954 148 D HN 0.171 nan 8.370 nan 0.000 0.455 149 L N -0.628 120.626 121.223 0.052 0.000 2.492 149 L HA 0.164 4.499 4.340 -0.008 0.000 0.223 149 L C 1.110 178.072 176.870 0.152 0.000 1.132 149 L CA 0.367 55.272 54.840 0.108 0.000 0.850 149 L CB -0.079 42.020 42.059 0.067 0.000 0.966 149 L HN 0.134 nan 8.230 nan 0.000 0.454 150 G N 0.664 109.524 108.800 0.100 0.000 2.324 150 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.292 150 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.292 150 G C 0.269 175.244 174.900 0.125 0.000 1.079 150 G CA 0.207 45.362 45.100 0.092 0.000 1.026 150 G HN 0.465 nan 8.290 nan 0.000 0.506 151 A N -0.471 122.423 122.820 0.123 0.000 2.795 151 A HA 0.640 4.955 4.320 -0.008 0.000 0.282 151 A C 1.344 178.975 177.584 0.078 0.000 0.964 151 A CA 0.654 52.785 52.037 0.157 0.000 1.045 151 A CB 0.236 19.388 19.000 0.255 0.000 1.174 151 A HN 0.381 nan 8.150 nan 0.000 0.493 152 Q N 0.353 120.182 119.800 0.049 0.000 2.297 152 Q HA -0.126 4.209 4.340 -0.008 0.000 0.208 152 Q C 0.529 176.543 176.000 0.025 0.000 0.981 152 Q CA 1.774 57.591 55.803 0.023 0.000 0.876 152 Q CB 0.105 28.857 28.738 0.022 0.000 0.921 152 Q HN 0.597 nan 8.270 nan 0.000 0.446 153 D N -0.908 119.518 120.400 0.043 0.000 2.402 153 D HA 0.198 4.833 4.640 -0.008 0.000 0.216 153 D C -0.580 175.755 176.300 0.059 0.000 1.128 153 D CA 0.052 54.078 54.000 0.043 0.000 0.833 153 D CB 0.391 41.215 40.800 0.039 0.000 0.971 153 D HN 0.112 nan 8.370 nan 0.000 0.503 154 A N 2.378 125.244 122.820 0.075 0.000 2.347 154 A HA 0.443 4.758 4.320 -0.008 0.000 0.287 154 A C -2.312 175.310 177.584 0.064 0.000 1.199 154 A CA -1.036 51.063 52.037 0.103 0.000 0.851 154 A CB 0.274 19.369 19.000 0.159 0.000 1.118 154 A HN -0.115 nan 8.150 nan 0.000 0.525 155 P HA 0.332 nan 4.420 nan 0.000 0.269 155 P C -0.396 176.952 177.300 0.080 0.000 1.215 155 P CA 0.109 63.250 63.100 0.067 0.000 0.780 155 P CB 0.880 32.641 31.700 0.100 0.000 0.898 156 A N 3.126 125.968 122.820 0.037 0.000 2.331 156 A HA 0.648 4.964 4.320 -0.008 0.000 0.320 156 A C -0.804 176.815 177.584 0.060 0.000 1.138 156 A CA -0.565 51.502 52.037 0.050 0.000 0.790 156 A CB 0.585 19.534 19.000 -0.085 0.000 1.206 156 A HN 0.354 nan 8.150 nan 0.000 0.470 157 I N 2.305 122.987 120.570 0.187 0.000 2.355 157 I HA 0.438 4.604 4.170 -0.008 0.000 0.288 157 I C 0.701 176.753 176.117 -0.109 0.000 0.999 157 I CA -0.417 60.883 61.300 -0.000 0.000 1.163 157 I CB 0.808 38.790 38.000 -0.029 0.000 1.316 157 I HN 0.720 nan 8.210 nan 0.000 0.454 158 A N 7.260 129.908 122.820 -0.287 0.000 2.362 158 A HA 0.669 4.984 4.320 -0.008 0.000 0.276 158 A C -0.882 176.375 177.584 -0.545 0.000 1.153 158 A CA 0.024 51.900 52.037 -0.268 0.000 0.813 158 A CB -0.028 18.806 19.000 -0.277 0.000 1.081 158 A HN 0.509 nan 8.150 nan 0.000 0.507 159 F N 1.132 120.836 119.950 -0.410 0.000 2.532 159 F HA 0.708 5.230 4.527 -0.008 0.000 0.321 159 F C 0.734 175.977 175.800 -0.929 0.000 1.089 159 F CA 0.062 57.753 58.000 -0.515 0.000 0.926 159 F CB 2.957 41.713 39.000 -0.407 0.000 1.168 159 F HN 0.834 nan 8.300 nan 0.000 0.459 160 G N 0.519 108.927 108.800 -0.654 0.000 2.655 160 G HA2 0.516 4.471 3.960 -0.008 0.000 0.296 160 G HA3 0.516 4.471 3.960 -0.008 0.000 0.296 160 G C -1.694 172.863 174.900 -0.572 0.000 1.485 160 G CA -0.599 43.924 45.100 -0.962 0.000 0.869 160 G HN 0.905 nan 8.290 nan 0.000 0.540 161 G N -0.471 107.984 108.800 -0.575 0.000 2.448 161 G HA2 0.754 4.709 3.960 -0.008 0.000 0.324 161 G HA3 0.754 4.709 3.960 -0.008 0.000 0.324 161 G C 0.353 174.990 174.900 -0.439 0.000 1.203 161 G CA 0.899 45.600 45.100 -0.664 0.000 0.954 161 G HN 2.031 nan 8.290 nan 0.000 0.480 162 S N -0.057 115.498 115.700 -0.242 0.000 3.973 162 S HA -0.378 4.088 4.470 -0.008 0.000 0.627 162 S C 1.411 175.914 174.600 -0.161 0.000 2.126 162 S CA 1.406 59.531 58.200 -0.126 0.000 4.069 162 S CB -1.696 61.561 63.200 0.095 0.000 0.220 162 S HN 1.836 nan 8.310 nan 0.000 0.739 163 Y N 2.451 122.574 120.300 -0.295 0.000 2.315 163 Y HA 0.068 4.613 4.550 -0.009 0.000 0.288 163 Y C 2.197 177.929 175.900 -0.279 0.000 1.154 163 Y CA 2.522 60.459 58.100 -0.272 0.000 1.229 163 Y CB -1.099 37.174 38.460 -0.312 0.000 0.980 163 Y HN 0.557 nan 8.280 nan 0.000 0.540 164 G N -0.462 108.044 108.800 -0.490 0.000 2.432 164 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.219 164 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.219 164 G C 1.871 176.396 174.900 -0.624 0.000 1.135 164 G CA 0.664 45.379 45.100 -0.640 0.000 0.767 164 G HN 0.599 nan 8.290 nan 0.000 0.550 165 G N 0.492 108.997 108.800 -0.492 0.000 2.421 165 G HA2 -0.073 3.882 3.960 -0.008 0.000 0.217 165 G HA3 -0.073 3.882 3.960 -0.008 0.000 0.217 165 G C 1.837 176.460 174.900 -0.461 0.000 1.143 165 G CA 0.729 45.575 45.100 -0.423 0.000 0.784 165 G HN 0.411 nan 8.290 nan 0.000 0.541 166 M N 0.043 119.327 119.600 -0.528 0.000 2.086 166 M HA 0.074 4.549 4.480 -0.008 0.000 0.261 166 M C 2.513 178.085 176.300 -1.214 0.000 1.067 166 M CA 1.141 55.898 55.300 -0.905 0.000 1.116 166 M CB -0.402 31.789 32.600 -0.681 0.000 1.348 166 M HN 0.123 nan 8.290 nan 0.000 0.407 167 L N -0.865 119.879 121.223 -0.798 0.000 2.079 167 L HA -0.216 4.119 4.340 -0.008 0.000 0.210 167 L C 2.532 179.190 176.870 -0.353 0.000 1.081 167 L CA 1.022 55.573 54.840 -0.482 0.000 0.752 167 L CB -0.760 41.086 42.059 -0.355 0.000 0.896 167 L HN 0.270 nan 8.230 nan 0.000 0.433 168 S N -0.105 115.326 115.700 -0.448 0.000 2.355 168 S HA -0.122 4.343 4.470 -0.008 0.000 0.222 168 S C 2.238 176.625 174.600 -0.354 0.000 1.031 168 S CA 1.101 59.062 58.200 -0.400 0.000 0.993 168 S CB -0.301 62.613 63.200 -0.477 0.000 0.859 168 S HN 0.490 nan 8.310 nan 0.000 0.453 169 A N 1.352 123.933 122.820 -0.398 0.000 1.865 169 A HA -0.116 4.199 4.320 -0.008 0.000 0.217 169 A C 1.951 179.459 177.584 -0.127 0.000 1.191 169 A CA 1.599 53.454 52.037 -0.304 0.000 0.623 169 A CB -1.121 17.756 19.000 -0.206 0.000 0.826 169 A HN 0.501 nan 8.150 nan 0.000 0.444 170 Y N -0.783 119.377 120.300 -0.233 0.000 2.207 170 Y HA -0.150 4.396 4.550 -0.007 0.000 0.287 170 Y C 2.243 178.100 175.900 -0.071 0.000 1.156 170 Y CA 0.855 58.826 58.100 -0.215 0.000 1.182 170 Y CB -1.227 36.987 38.460 -0.410 0.000 0.979 170 Y HN 0.317 nan 8.280 nan 0.000 0.521 171 L N 0.235 121.516 121.223 0.096 0.000 2.093 171 L HA -0.128 4.207 4.340 -0.008 0.000 0.208 171 L C 2.584 179.501 176.870 0.078 0.000 1.085 171 L CA 1.539 56.469 54.840 0.150 0.000 0.755 171 L CB -0.447 41.633 42.059 0.035 0.000 0.904 171 L HN -0.019 nan 8.230 nan 0.000 0.435 172 R N -0.379 120.079 120.500 -0.069 0.000 2.075 172 R HA -0.100 4.235 4.340 -0.008 0.000 0.232 172 R C 2.041 178.295 176.300 -0.076 0.000 1.126 172 R CA 2.090 58.113 56.100 -0.128 0.000 0.963 172 R CB -0.559 29.582 30.300 -0.264 0.000 0.858 172 R HN 0.392 nan 8.270 nan 0.000 0.435 173 M N 0.235 119.776 119.600 -0.098 0.000 2.159 173 M HA -0.097 4.378 4.480 -0.008 0.000 0.263 173 M C 1.727 178.005 176.300 -0.036 0.000 1.063 173 M CA 1.681 56.896 55.300 -0.142 0.000 1.110 173 M CB -0.017 32.260 32.600 -0.538 0.000 1.374 173 M HN -0.048 nan 8.290 nan 0.000 0.411 174 K N -0.963 119.407 120.400 -0.049 0.000 2.284 174 K HA 0.073 4.388 4.320 -0.008 0.000 0.198 174 K C -0.041 176.281 176.600 -0.464 0.000 1.048 174 K CA 0.907 57.076 56.287 -0.197 0.000 0.987 174 K CB 0.390 32.781 32.500 -0.182 0.000 0.800 174 K HN 0.335 nan 8.250 nan 0.000 0.486 175 Y N 1.270 121.638 120.300 0.114 0.000 2.480 175 Y HA 0.209 4.754 4.550 -0.009 0.000 0.356 175 Y C -1.831 174.134 175.900 0.108 0.000 0.922 175 Y CA -2.010 56.191 58.100 0.169 0.000 1.146 175 Y CB 0.911 39.370 38.460 -0.001 0.000 1.185 175 Y HN -0.009 nan 8.280 nan 0.000 0.624 176 P HA -0.158 nan 4.420 nan 0.000 0.233 176 P C 1.015 178.385 177.300 0.117 0.000 1.167 176 P CA 1.444 64.600 63.100 0.093 0.000 0.770 176 P CB 0.145 31.872 31.700 0.045 0.000 0.837 177 H N -0.865 118.204 119.070 -0.002 0.000 2.529 177 H HA 0.150 4.701 4.556 -0.008 0.000 0.277 177 H C 1.595 176.917 175.328 -0.011 0.000 0.999 177 H CA 0.400 56.447 56.048 -0.001 0.000 1.256 177 H CB -1.017 28.754 29.762 0.015 0.000 1.402 177 H HN 0.178 nan 8.280 nan 0.000 0.566 178 L N 0.791 121.788 121.223 -0.378 0.000 2.388 178 L HA 0.162 4.497 4.340 -0.008 0.000 0.209 178 L C 0.566 177.291 176.870 -0.242 0.000 1.061 178 L CA 0.179 54.796 54.840 -0.371 0.000 0.834 178 L CB 0.552 42.328 42.059 -0.471 0.000 1.029 178 L HN 0.117 nan 8.230 nan 0.000 0.473 179 V N -3.043 116.762 119.914 -0.181 0.000 2.540 179 V HA 0.697 4.812 4.120 -0.008 0.000 0.302 179 V C 0.584 176.581 176.094 -0.162 0.000 1.035 179 V CA -0.418 61.775 62.300 -0.178 0.000 0.873 179 V CB 1.406 33.098 31.823 -0.218 0.000 0.992 179 V HN 0.078 nan 8.190 nan 0.000 0.428 180 A N 3.362 126.094 122.820 -0.146 0.000 2.208 180 A HA 0.753 5.068 4.320 -0.008 0.000 0.209 180 A C 1.199 178.548 177.584 -0.390 0.000 1.161 180 A CA 0.844 52.779 52.037 -0.169 0.000 0.782 180 A CB -0.535 18.437 19.000 -0.047 0.000 0.816 180 A HN 2.051 nan 8.150 nan 0.000 0.477 181 G N -2.853 105.671 108.800 -0.461 0.000 2.387 181 G HA2 0.629 4.584 3.960 -0.008 0.000 0.294 181 G HA3 0.629 4.584 3.960 -0.008 0.000 0.294 181 G C -1.392 173.120 174.900 -0.647 0.000 1.509 181 G CA 0.092 44.630 45.100 -0.936 0.000 0.806 181 G HN 1.143 nan 8.290 nan 0.000 0.546 182 A N -0.295 122.081 122.820 -0.740 0.000 2.455 182 A HA 0.731 5.046 4.320 -0.008 0.000 0.300 182 A C -1.481 175.906 177.584 -0.327 0.000 1.040 182 A CA -0.611 51.132 52.037 -0.490 0.000 0.697 182 A CB 1.898 20.613 19.000 -0.475 0.000 1.265 182 A HN 1.839 nan 8.150 nan 0.000 0.407 183 L N 2.827 123.787 121.223 -0.440 0.000 2.264 183 L HA 0.723 5.058 4.340 -0.008 0.000 0.287 183 L C 0.284 176.951 176.870 -0.339 0.000 1.039 183 L CA -0.203 54.449 54.840 -0.313 0.000 0.829 183 L CB 0.855 42.737 42.059 -0.294 0.000 1.211 183 L HN 0.844 nan 8.230 nan 0.000 0.427 184 A N 5.339 127.945 122.820 -0.358 0.000 2.736 184 A HA 0.766 5.081 4.320 -0.008 0.000 0.335 184 A C 0.261 177.754 177.584 -0.153 0.000 1.446 184 A CA -0.102 51.732 52.037 -0.339 0.000 1.028 184 A CB -0.252 18.439 19.000 -0.515 0.000 1.154 184 A HN 0.936 nan 8.150 nan 0.000 0.507 185 A N 1.864 124.600 122.820 -0.140 0.000 2.309 185 A HA 0.562 4.877 4.320 -0.008 0.000 0.290 185 A C 0.922 178.492 177.584 -0.023 0.000 1.206 185 A CA 0.082 52.093 52.037 -0.044 0.000 0.850 185 A CB -0.448 18.537 19.000 -0.025 0.000 1.118 185 A HN 1.729 nan 8.150 nan 0.000 0.523 186 S N 0.165 115.900 115.700 0.059 0.000 3.524 186 S HA -0.169 4.296 4.470 -0.008 0.000 0.377 186 S C 0.388 175.027 174.600 0.065 0.000 0.949 186 S CA 0.683 58.935 58.200 0.087 0.000 1.264 186 S CB -1.615 61.591 63.200 0.011 0.000 0.918 186 S HN 1.983 nan 8.310 nan 0.000 0.517 187 A N 1.937 124.811 122.820 0.089 0.000 2.444 187 A HA 0.579 4.894 4.320 -0.008 0.000 0.332 187 A C -1.532 176.116 177.584 0.107 0.000 1.430 187 A CA -1.671 50.395 52.037 0.048 0.000 0.975 187 A CB 0.264 19.284 19.000 0.033 0.000 1.147 187 A HN 0.249 nan 8.150 nan 0.000 0.524 188 P HA 0.061 nan 4.420 nan 0.000 0.226 188 P C 1.243 178.648 177.300 0.174 0.000 1.783 188 P CA 0.014 63.241 63.100 0.211 0.000 0.980 188 P CB -0.287 31.632 31.700 0.365 0.000 1.967 189 V N -0.623 119.358 119.914 0.113 0.000 2.453 189 V HA -0.278 3.837 4.120 -0.008 0.000 0.252 189 V C 2.019 178.197 176.094 0.139 0.000 1.068 189 V CA 1.491 63.869 62.300 0.130 0.000 1.070 189 V CB -1.581 30.303 31.823 0.102 0.000 0.664 189 V HN 0.119 nan 8.190 nan 0.000 0.461 190 L N 0.681 121.969 121.223 0.108 0.000 2.049 190 L HA 0.151 4.486 4.340 -0.008 0.000 0.203 190 L C 3.078 180.029 176.870 0.136 0.000 1.074 190 L CA 1.354 56.256 54.840 0.104 0.000 0.749 190 L CB -1.131 40.975 42.059 0.077 0.000 0.907 190 L HN 0.338 nan 8.230 nan 0.000 0.439 191 A N 0.643 123.586 122.820 0.205 0.000 1.948 191 A HA -0.186 4.129 4.320 -0.008 0.000 0.220 191 A C 2.325 180.005 177.584 0.160 0.000 1.177 191 A CA 2.209 54.390 52.037 0.240 0.000 0.636 191 A CB -1.024 18.286 19.000 0.515 0.000 0.815 191 A HN 0.357 nan 8.150 nan 0.000 0.449 192 V N -3.156 116.876 119.914 0.197 0.000 2.667 192 V HA 0.149 4.264 4.120 -0.008 0.000 0.252 192 V C 2.201 178.365 176.094 0.116 0.000 1.065 192 V CA 1.560 63.960 62.300 0.166 0.000 1.083 192 V CB -1.112 30.836 31.823 0.209 0.000 0.692 192 V HN 0.528 nan 8.190 nan 0.000 0.468 193 A N 0.184 123.070 122.820 0.111 0.000 2.278 193 A HA 0.494 4.809 4.320 -0.008 0.000 0.212 193 A C 1.970 179.579 177.584 0.042 0.000 1.213 193 A CA 0.762 52.846 52.037 0.077 0.000 0.840 193 A CB -1.064 17.986 19.000 0.083 0.000 0.866 193 A HN 1.738 nan 8.150 nan 0.000 0.489 194 G N -0.951 107.864 108.800 0.024 0.000 2.160 194 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.251 194 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.251 194 G C -0.001 174.896 174.900 -0.005 0.000 1.008 194 G CA 0.474 45.565 45.100 -0.015 0.000 0.724 194 G HN 0.494 nan 8.290 nan 0.000 0.514 195 L N -0.107 121.130 121.223 0.024 0.000 2.334 195 L HA 0.708 5.043 4.340 -0.008 0.000 0.277 195 L C 1.211 178.111 176.870 0.049 0.000 1.075 195 L CA 0.200 55.062 54.840 0.036 0.000 0.804 195 L CB 1.347 43.434 42.059 0.048 0.000 1.174 195 L HN 1.098 nan 8.230 nan 0.000 0.438 196 G N 1.942 110.772 108.800 0.049 0.000 2.582 196 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.222 196 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.222 196 G C -1.305 173.638 174.900 0.071 0.000 1.311 196 G CA -0.739 44.405 45.100 0.073 0.000 0.915 196 G HN 0.617 nan 8.290 nan 0.000 0.528 197 D N 0.005 120.473 120.400 0.113 0.000 2.280 197 D HA 0.516 5.151 4.640 -0.008 0.000 0.243 197 D C 1.907 178.327 176.300 0.199 0.000 1.129 197 D CA 0.636 54.710 54.000 0.123 0.000 0.848 197 D CB 1.380 42.248 40.800 0.113 0.000 1.107 197 D HN 0.804 nan 8.370 nan 0.000 0.471 198 S N 3.488 119.272 115.700 0.141 0.000 2.442 198 S HA -0.164 4.301 4.470 -0.008 0.000 0.236 198 S C 1.101 175.940 174.600 0.399 0.000 1.007 198 S CA 0.715 59.023 58.200 0.181 0.000 0.965 198 S CB -0.061 63.197 63.200 0.096 0.000 0.773 198 S HN 0.441 nan 8.310 nan 0.000 0.504 199 N N 1.118 119.982 118.700 0.273 0.000 2.398 199 N HA 0.039 4.774 4.740 -0.008 0.000 0.188 199 N C 1.677 177.296 175.510 0.182 0.000 1.122 199 N CA 0.375 53.561 53.050 0.227 0.000 0.866 199 N CB -0.291 38.276 38.487 0.135 0.000 0.970 199 N HN 0.625 nan 8.380 nan 0.000 0.462 200 Q N 0.318 120.245 119.800 0.211 0.000 2.016 200 Q HA -0.124 4.211 4.340 -0.008 0.000 0.200 200 Q C 1.694 177.586 176.000 -0.180 0.000 0.978 200 Q CA 0.994 56.838 55.803 0.069 0.000 0.833 200 Q CB -0.382 28.450 28.738 0.157 0.000 0.895 200 Q HN 0.293 nan 8.270 nan 0.000 0.427 201 F N 0.624 120.164 119.950 -0.683 0.000 2.069 201 F HA -0.230 4.292 4.527 -0.008 0.000 0.298 201 F C 1.785 177.056 175.800 -0.881 0.000 1.113 201 F CA 1.773 59.046 58.000 -1.212 0.000 1.214 201 F CB -0.463 37.105 39.000 -2.386 0.000 0.978 201 F HN 0.069 nan 8.300 nan 0.000 0.474 202 F N -0.039 119.748 119.950 -0.272 0.000 2.456 202 F HA 0.049 4.570 4.527 -0.009 0.000 0.298 202 F C 2.504 178.273 175.800 -0.053 0.000 1.104 202 F CA 0.918 58.842 58.000 -0.127 0.000 1.435 202 F CB -0.791 38.227 39.000 0.029 0.000 1.078 202 F HN -0.106 nan 8.300 nan 0.000 0.546 203 R N 0.641 121.140 120.500 -0.001 0.000 2.075 203 R HA -0.144 4.191 4.340 -0.008 0.000 0.232 203 R C 1.541 177.777 176.300 -0.106 0.000 1.126 203 R CA 1.866 57.946 56.100 -0.033 0.000 0.963 203 R CB -0.304 29.981 30.300 -0.024 0.000 0.858 203 R HN 0.109 nan 8.270 nan 0.000 0.435 204 D N -0.123 120.143 120.400 -0.223 0.000 2.144 204 D HA -0.107 4.528 4.640 -0.008 0.000 0.200 204 D C 1.922 178.064 176.300 -0.264 0.000 0.978 204 D CA 0.929 54.769 54.000 -0.268 0.000 0.833 204 D CB -0.039 40.545 40.800 -0.360 0.000 0.961 204 D HN 0.060 nan 8.370 nan 0.000 0.470 205 V N 0.838 120.554 119.914 -0.331 0.000 2.295 205 V HA -0.236 3.879 4.120 -0.008 0.000 0.246 205 V C 2.433 178.629 176.094 0.170 0.000 1.049 205 V CA 1.954 64.200 62.300 -0.089 0.000 1.024 205 V CB -0.862 30.933 31.823 -0.047 0.000 0.648 205 V HN 0.232 nan 8.190 nan 0.000 0.447 206 T N 0.629 115.215 114.554 0.052 0.000 2.720 206 T HA -0.214 4.131 4.350 -0.008 0.000 0.268 206 T C 2.073 176.781 174.700 0.012 0.000 1.037 206 T CA 1.706 63.760 62.100 -0.077 0.000 1.144 206 T CB -0.519 68.222 68.868 -0.211 0.000 0.864 206 T HN 0.577 nan 8.240 nan 0.000 0.444 207 A N 2.087 124.892 122.820 -0.025 0.000 1.940 207 A HA -0.190 4.125 4.320 -0.008 0.000 0.219 207 A C 2.128 179.692 177.584 -0.033 0.000 1.176 207 A CA 1.767 53.781 52.037 -0.037 0.000 0.631 207 A CB -0.621 18.342 19.000 -0.062 0.000 0.814 207 A HN 0.414 nan 8.150 nan 0.000 0.446 208 D N -1.055 119.324 120.400 -0.035 0.000 2.144 208 D HA -0.105 4.530 4.640 -0.008 0.000 0.200 208 D C 1.576 177.748 176.300 -0.214 0.000 0.978 208 D CA 1.136 55.056 54.000 -0.133 0.000 0.833 208 D CB -0.314 40.376 40.800 -0.184 0.000 0.961 208 D HN 0.536 nan 8.370 nan 0.000 0.470 209 F N 0.970 120.902 119.950 -0.030 0.000 2.234 209 F HA -0.061 4.461 4.527 -0.008 0.000 0.296 209 F C 2.478 178.259 175.800 -0.031 0.000 1.089 209 F CA 0.604 58.602 58.000 -0.004 0.000 1.343 209 F CB -0.057 38.967 39.000 0.040 0.000 1.040 209 F HN -0.155 nan 8.300 nan 0.000 0.498 210 E N 0.501 120.750 120.200 0.082 0.000 2.077 210 E HA -0.115 4.230 4.350 -0.008 0.000 0.193 210 E C 2.457 179.049 176.600 -0.013 0.000 0.989 210 E CA 1.527 57.937 56.400 0.017 0.000 0.800 210 E CB -0.831 28.862 29.700 -0.012 0.000 0.746 210 E HN 0.252 nan 8.360 nan 0.000 0.452 211 G N -0.142 108.634 108.800 -0.039 0.000 2.432 211 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.219 211 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.219 211 G C 1.629 176.494 174.900 -0.059 0.000 1.135 211 G CA 0.899 45.967 45.100 -0.054 0.000 0.767 211 G HN 0.261 nan 8.290 nan 0.000 0.550 212 Q N 0.104 119.859 119.800 -0.075 0.000 2.020 212 Q HA 0.139 4.474 4.340 -0.008 0.000 0.198 212 Q C 0.710 176.694 176.000 -0.026 0.000 0.974 212 Q CA 1.141 56.901 55.803 -0.072 0.000 0.829 212 Q CB -0.045 28.620 28.738 -0.122 0.000 0.894 212 Q HN 0.315 nan 8.270 nan 0.000 0.433 213 S N -1.568 114.133 115.700 0.001 0.000 2.584 213 S HA 0.397 4.862 4.470 -0.008 0.000 0.280 213 S C -2.579 172.034 174.600 0.020 0.000 1.162 213 S CA -1.100 57.107 58.200 0.012 0.000 0.951 213 S CB 1.238 64.451 63.200 0.022 0.000 1.108 213 S HN -0.010 nan 8.310 nan 0.000 0.464 214 P HA 0.011 nan 4.420 nan 0.000 0.221 214 P C 0.821 178.123 177.300 0.003 0.000 1.150 214 P CA 0.919 64.019 63.100 0.000 0.000 0.800 214 P CB 0.122 31.817 31.700 -0.008 0.000 0.787 215 K N -1.010 119.395 120.400 0.010 0.000 2.147 215 K HA -0.125 4.190 4.320 -0.008 0.000 0.205 215 K C 2.252 178.866 176.600 0.022 0.000 1.049 215 K CA 1.248 57.542 56.287 0.012 0.000 0.936 215 K CB -1.077 31.431 32.500 0.013 0.000 0.722 215 K HN 0.194 nan 8.250 nan 0.000 0.446 216 c N 1.178 119.804 118.600 0.044 0.000 2.446 216 c HA -0.113 4.452 4.570 -0.008 0.000 0.277 216 c C 2.627 176.751 174.090 0.056 0.000 1.275 216 c CA 1.336 57.712 56.329 0.080 0.000 1.727 216 c CB -0.920 41.676 42.510 0.144 0.000 2.010 216 c HN 0.474 nan 8.230 nan 0.000 0.486 217 T N 0.161 114.734 114.554 0.031 0.000 2.759 217 T HA -0.217 4.128 4.350 -0.008 0.000 0.269 217 T C 1.746 176.403 174.700 -0.071 0.000 1.042 217 T CA 2.068 64.142 62.100 -0.044 0.000 1.140 217 T CB -0.408 68.431 68.868 -0.048 0.000 0.864 217 T HN 0.655 nan 8.240 nan 0.000 0.455 218 Q N 1.023 120.801 119.800 -0.038 0.000 2.083 218 Q HA 0.066 4.401 4.340 -0.008 0.000 0.198 218 Q C 2.433 178.416 176.000 -0.029 0.000 0.969 218 Q CA 1.846 57.628 55.803 -0.035 0.000 0.838 218 Q CB -0.958 27.768 28.738 -0.020 0.000 0.900 218 Q HN 0.489 nan 8.270 nan 0.000 0.436 219 G N -0.353 108.438 108.800 -0.015 0.000 2.418 219 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.217 219 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.217 219 G C 1.421 176.300 174.900 -0.036 0.000 1.158 219 G CA 1.061 46.156 45.100 -0.008 0.000 0.771 219 G HN 0.302 nan 8.290 nan 0.000 0.545 220 V N 0.560 120.438 119.914 -0.059 0.000 2.343 220 V HA -0.180 3.936 4.120 -0.008 0.000 0.247 220 V C 2.916 178.940 176.094 -0.116 0.000 1.051 220 V CA 2.033 64.251 62.300 -0.137 0.000 1.036 220 V CB -0.486 31.206 31.823 -0.218 0.000 0.654 220 V HN 0.307 nan 8.190 nan 0.000 0.451 221 R N -0.216 120.241 120.500 -0.072 0.000 2.073 221 R HA -0.176 4.159 4.340 -0.008 0.000 0.234 221 R C 2.374 178.681 176.300 0.011 0.000 1.134 221 R CA 1.811 57.895 56.100 -0.027 0.000 0.952 221 R CB -0.283 29.977 30.300 -0.068 0.000 0.850 221 R HN 0.605 nan 8.270 nan 0.000 0.433 222 E N 0.217 120.415 120.200 -0.004 0.000 2.077 222 E HA -0.159 4.186 4.350 -0.008 0.000 0.193 222 E C 1.987 178.606 176.600 0.031 0.000 0.989 222 E CA 1.183 57.592 56.400 0.016 0.000 0.800 222 E CB -0.072 29.635 29.700 0.011 0.000 0.746 222 E HN 0.353 nan 8.360 nan 0.000 0.452 223 A N 0.591 123.407 122.820 -0.007 0.000 1.902 223 A HA -0.167 4.149 4.320 -0.008 0.000 0.217 223 A C 1.850 179.450 177.584 0.027 0.000 1.181 223 A CA 1.085 53.111 52.037 -0.019 0.000 0.623 223 A CB -0.629 18.307 19.000 -0.107 0.000 0.818 223 A HN 0.172 nan 8.150 nan 0.000 0.443 224 F N -0.122 119.828 119.950 -0.001 0.000 2.171 224 F HA -0.065 4.458 4.527 -0.008 0.000 0.300 224 F C 2.416 178.206 175.800 -0.016 0.000 1.090 224 F CA 1.305 59.259 58.000 -0.077 0.000 1.293 224 F CB -0.494 38.334 39.000 -0.287 0.000 1.013 224 F HN 0.225 nan 8.300 nan 0.000 0.486 225 R N 0.284 120.884 120.500 0.167 0.000 2.075 225 R HA -0.174 4.161 4.340 -0.008 0.000 0.232 225 R C 2.130 178.521 176.300 0.151 0.000 1.126 225 R CA 1.576 57.747 56.100 0.118 0.000 0.963 225 R CB -0.279 30.060 30.300 0.066 0.000 0.858 225 R HN 0.334 nan 8.270 nan 0.000 0.435 226 Q N 0.152 120.039 119.800 0.145 0.000 2.061 226 Q HA -0.172 4.163 4.340 -0.008 0.000 0.204 226 Q C 2.222 178.338 176.000 0.193 0.000 0.984 226 Q CA 1.929 57.817 55.803 0.142 0.000 0.846 226 Q CB -0.116 28.692 28.738 0.117 0.000 0.902 226 Q HN 0.421 nan 8.270 nan 0.000 0.421 227 I N 0.642 121.367 120.570 0.259 0.000 2.226 227 I HA -0.279 3.886 4.170 -0.008 0.000 0.245 227 I C 2.526 178.849 176.117 0.344 0.000 1.100 227 I CA 1.064 62.550 61.300 0.310 0.000 1.374 227 I CB -0.273 37.929 38.000 0.338 0.000 1.057 227 I HN 0.147 nan 8.210 nan 0.000 0.413 228 K N 0.869 121.505 120.400 0.394 0.000 2.057 228 K HA -0.226 4.089 4.320 -0.008 0.000 0.207 228 K C 1.601 178.347 176.600 0.243 0.000 1.049 228 K CA 1.921 58.408 56.287 0.333 0.000 0.931 228 K CB -0.027 32.657 32.500 0.305 0.000 0.714 228 K HN 0.222 nan 8.250 nan 0.000 0.440 229 D N 0.819 121.333 120.400 0.190 0.000 2.117 229 D HA -0.118 4.517 4.640 -0.008 0.000 0.198 229 D C 2.001 178.367 176.300 0.109 0.000 0.982 229 D CA 0.888 54.964 54.000 0.128 0.000 0.828 229 D CB -0.133 40.723 40.800 0.093 0.000 0.967 229 D HN 0.206 nan 8.370 nan 0.000 0.464 230 L N -0.494 120.806 121.223 0.129 0.000 2.083 230 L HA -0.131 4.204 4.340 -0.008 0.000 0.209 230 L C 2.338 179.190 176.870 -0.031 0.000 1.083 230 L CA 0.729 55.600 54.840 0.051 0.000 0.752 230 L CB -0.376 41.732 42.059 0.082 0.000 0.899 230 L HN -0.036 nan 8.230 nan 0.000 0.433 231 F N 0.063 120.003 119.950 -0.016 0.000 2.134 231 F HA -0.244 4.278 4.527 -0.008 0.000 0.299 231 F C 2.293 178.077 175.800 -0.027 0.000 1.097 231 F CA 1.408 59.419 58.000 0.017 0.000 1.264 231 F CB -0.183 38.885 39.000 0.112 0.000 1.001 231 F HN -0.066 nan 8.300 nan 0.000 0.479 232 L N -0.543 120.777 121.223 0.162 0.000 2.093 232 L HA -0.227 4.108 4.340 -0.008 0.000 0.208 232 L C 2.832 179.695 176.870 -0.012 0.000 1.085 232 L CA 1.577 56.471 54.840 0.090 0.000 0.755 232 L CB -1.135 40.979 42.059 0.092 0.000 0.904 232 L HN 0.252 nan 8.230 nan 0.000 0.435 233 Q N -0.067 119.694 119.800 -0.065 0.000 2.472 233 Q HA 0.198 4.533 4.340 -0.008 0.000 0.208 233 Q C 1.668 177.528 176.000 -0.233 0.000 0.958 233 Q CA 0.885 56.623 55.803 -0.108 0.000 0.932 233 Q CB -0.528 28.163 28.738 -0.079 0.000 1.007 233 Q HN 0.617 nan 8.270 nan 0.000 0.508 234 G N -1.585 106.948 108.800 -0.445 0.000 2.143 234 G HA2 0.029 3.984 3.960 -0.008 0.000 0.248 234 G HA3 0.029 3.984 3.960 -0.008 0.000 0.248 234 G C 0.629 174.939 174.900 -0.983 0.000 0.991 234 G CA 0.376 44.947 45.100 -0.883 0.000 0.689 234 G HN 1.728 nan 8.290 nan 0.000 0.522 235 A N 0.099 122.523 122.820 -0.660 0.000 3.118 235 A HA 0.669 4.984 4.320 -0.008 0.000 0.256 235 A C 1.122 178.478 177.584 -0.381 0.000 1.667 235 A CA 0.243 52.050 52.037 -0.383 0.000 1.338 235 A CB -0.399 18.489 19.000 -0.186 0.000 1.127 235 A HN 0.507 nan 8.150 nan 0.000 0.634 236 Y N 0.061 120.200 120.300 -0.268 0.000 2.220 236 Y HA -0.141 4.404 4.550 -0.008 0.000 0.291 236 Y C 1.785 177.607 175.900 -0.131 0.000 1.129 236 Y CA 1.324 59.203 58.100 -0.369 0.000 1.161 236 Y CB -0.295 37.930 38.460 -0.392 0.000 0.997 236 Y HN 0.456 nan 8.280 nan 0.000 0.522 237 D N -0.544 119.898 120.400 0.071 0.000 2.149 237 D HA -0.140 4.495 4.640 -0.008 0.000 0.198 237 D C 2.025 178.407 176.300 0.135 0.000 0.990 237 D CA 1.881 55.935 54.000 0.089 0.000 0.839 237 D CB -0.561 40.255 40.800 0.027 0.000 0.948 237 D HN 0.321 nan 8.370 nan 0.000 0.460 238 T N 0.532 115.136 114.554 0.084 0.000 2.746 238 T HA -0.085 4.260 4.350 -0.008 0.000 0.267 238 T C 2.298 177.130 174.700 0.219 0.000 1.039 238 T CA 0.775 62.959 62.100 0.140 0.000 1.142 238 T CB -0.326 68.580 68.868 0.063 0.000 0.866 238 T HN -0.009 nan 8.240 nan 0.000 0.444 239 V N 1.685 121.713 119.914 0.190 0.000 2.295 239 V HA -0.183 3.932 4.120 -0.008 0.000 0.246 239 V C 2.623 178.903 176.094 0.312 0.000 1.049 239 V CA 1.924 64.385 62.300 0.270 0.000 1.024 239 V CB -0.672 31.354 31.823 0.338 0.000 0.648 239 V HN 0.386 nan 8.190 nan 0.000 0.447 240 R N -0.694 119.971 120.500 0.275 0.000 2.080 240 R HA -0.243 4.092 4.340 -0.008 0.000 0.236 240 R C 2.354 178.807 176.300 0.254 0.000 1.137 240 R CA 2.417 58.672 56.100 0.259 0.000 0.943 240 R CB -0.520 29.914 30.300 0.223 0.000 0.846 240 R HN 0.674 nan 8.270 nan 0.000 0.431 241 W N 1.493 122.846 121.300 0.088 0.000 2.333 241 W HA -0.206 4.449 4.660 -0.008 0.000 0.316 241 W C 1.609 178.166 176.519 0.062 0.000 1.215 241 W CA 1.669 59.048 57.345 0.057 0.000 1.278 241 W CB -0.070 29.415 29.460 0.041 0.000 1.154 241 W HN 0.243 nan 8.180 nan 0.000 0.486 242 E N -0.439 119.902 120.200 0.236 0.000 2.076 242 E HA -0.173 4.172 4.350 -0.008 0.000 0.190 242 E C 1.871 178.548 176.600 0.129 0.000 0.979 242 E CA 1.056 57.544 56.400 0.148 0.000 0.807 242 E CB -1.198 28.636 29.700 0.223 0.000 0.761 242 E HN 0.299 nan 8.360 nan 0.000 0.454 243 F N 0.918 120.923 119.950 0.091 0.000 2.456 243 F HA 0.183 4.705 4.527 -0.008 0.000 0.298 243 F C 1.051 176.899 175.800 0.081 0.000 1.104 243 F CA 1.307 59.380 58.000 0.123 0.000 1.435 243 F CB 0.420 39.528 39.000 0.180 0.000 1.078 243 F HN 0.143 nan 8.300 nan 0.000 0.546 244 G N 1.834 110.593 108.800 -0.069 0.000 2.325 244 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.248 244 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.248 244 G C 0.061 174.890 174.900 -0.119 0.000 1.108 244 G CA 0.177 45.128 45.100 -0.249 0.000 0.881 244 G HN 0.682 nan 8.290 nan 0.000 0.494 245 T N -2.674 111.921 114.554 0.068 0.000 2.909 245 T HA 0.532 4.877 4.350 -0.008 0.000 0.286 245 T C 1.731 176.460 174.700 0.049 0.000 1.002 245 T CA 0.164 62.318 62.100 0.090 0.000 1.074 245 T CB 1.772 70.732 68.868 0.154 0.000 0.984 245 T HN 0.497 nan 8.240 nan 0.000 0.495 246 c N 1.823 120.451 118.600 0.046 0.000 2.476 246 c HA 0.051 4.616 4.570 -0.008 0.000 0.278 246 c C 1.231 175.360 174.090 0.065 0.000 1.274 246 c CA 0.177 56.535 56.329 0.048 0.000 1.713 246 c CB -1.168 41.374 42.510 0.054 0.000 2.039 246 c HN 0.877 nan 8.230 nan 0.000 0.484 247 Q N 2.126 121.975 119.800 0.081 0.000 2.312 247 Q HA 0.398 4.733 4.340 -0.008 0.000 0.236 247 Q C -2.348 173.704 176.000 0.087 0.000 0.965 247 Q CA -1.554 54.295 55.803 0.077 0.000 0.894 247 Q CB -0.497 28.295 28.738 0.089 0.000 1.225 247 Q HN 0.299 nan 8.270 nan 0.000 0.478 248 P HA 0.186 nan 4.420 nan 0.000 0.274 248 P C -0.990 176.347 177.300 0.062 0.000 1.237 248 P CA -0.243 62.895 63.100 0.063 0.000 0.793 248 P CB 0.680 32.398 31.700 0.031 0.000 0.977 249 L N 0.945 122.199 121.223 0.052 0.000 2.362 249 L HA 0.489 4.824 4.340 -0.008 0.000 0.271 249 L C 1.094 177.811 176.870 -0.254 0.000 1.002 249 L CA -0.158 54.713 54.840 0.051 0.000 0.818 249 L CB 2.002 44.211 42.059 0.249 0.000 1.298 249 L HN 0.524 nan 8.230 nan 0.000 0.420 250 S N -1.604 113.882 115.700 -0.356 0.000 2.699 250 S HA 0.161 4.626 4.470 -0.008 0.000 0.277 250 S C -0.213 174.025 174.600 -0.604 0.000 1.062 250 S CA -0.164 57.539 58.200 -0.829 0.000 1.116 250 S CB 0.156 63.103 63.200 -0.422 0.000 0.977 250 S HN 0.701 nan 8.310 nan 0.000 0.498 251 D N 0.883 121.220 120.400 -0.105 0.000 2.654 251 D HA 0.556 5.191 4.640 -0.008 0.000 0.255 251 D C 0.748 177.148 176.300 0.166 0.000 1.101 251 D CA -0.649 53.376 54.000 0.041 0.000 1.116 251 D CB 0.467 41.272 40.800 0.010 0.000 1.348 251 D HN -0.042 nan 8.370 nan 0.000 0.609 252 E N -0.329 119.931 120.200 0.101 0.000 2.204 252 E HA -0.177 4.168 4.350 -0.008 0.000 0.194 252 E C 1.588 178.177 176.600 -0.019 0.000 0.989 252 E CA 1.334 57.754 56.400 0.033 0.000 0.824 252 E CB 0.003 29.732 29.700 0.048 0.000 0.756 252 E HN 0.436 nan 8.360 nan 0.000 0.477 253 K N 0.182 120.602 120.400 0.034 0.000 2.057 253 K HA -0.154 4.161 4.320 -0.008 0.000 0.206 253 K C 1.209 177.852 176.600 0.072 0.000 1.050 253 K CA 1.572 57.898 56.287 0.066 0.000 0.935 253 K CB -0.075 32.488 32.500 0.105 0.000 0.715 253 K HN 0.173 nan 8.250 nan 0.000 0.439 254 D N 1.041 121.498 120.400 0.095 0.000 2.144 254 D HA -0.167 4.468 4.640 -0.008 0.000 0.199 254 D C 1.898 178.053 176.300 -0.241 0.000 0.984 254 D CA 0.659 54.710 54.000 0.086 0.000 0.834 254 D CB -0.086 40.847 40.800 0.222 0.000 0.955 254 D HN 0.127 nan 8.370 nan 0.000 0.465 255 L N 0.958 121.872 121.223 -0.515 0.000 2.056 255 L HA -0.119 4.216 4.340 -0.008 0.000 0.207 255 L C 2.226 178.674 176.870 -0.703 0.000 1.078 255 L CA 1.631 55.859 54.840 -1.020 0.000 0.749 255 L CB -0.847 40.474 42.059 -1.230 0.000 0.901 255 L HN -0.064 nan 8.230 nan 0.000 0.433 256 T N -1.206 113.163 114.554 -0.309 0.000 2.708 256 T HA -0.253 4.092 4.350 -0.008 0.000 0.266 256 T C 1.758 176.386 174.700 -0.118 0.000 1.037 256 T CA 1.615 63.645 62.100 -0.116 0.000 1.146 256 T CB -0.201 68.651 68.868 -0.026 0.000 0.865 256 T HN 0.318 nan 8.240 nan 0.000 0.435 257 Q N 0.852 120.544 119.800 -0.179 0.000 2.061 257 Q HA -0.015 4.320 4.340 -0.008 0.000 0.204 257 Q C 2.131 178.005 176.000 -0.210 0.000 0.984 257 Q CA 1.416 57.068 55.803 -0.252 0.000 0.846 257 Q CB -0.730 27.603 28.738 -0.675 0.000 0.902 257 Q HN 0.548 nan 8.270 nan 0.000 0.421 258 L N -0.767 120.291 121.223 -0.275 0.000 2.046 258 L HA -0.155 4.180 4.340 -0.008 0.000 0.208 258 L C 1.807 178.677 176.870 -0.000 0.000 1.077 258 L CA 1.146 55.853 54.840 -0.222 0.000 0.747 258 L CB -0.271 41.558 42.059 -0.384 0.000 0.896 258 L HN 0.243 nan 8.230 nan 0.000 0.432 259 F N -0.661 119.201 119.950 -0.147 0.000 2.146 259 F HA -0.219 4.303 4.527 -0.009 0.000 0.298 259 F C 2.496 178.180 175.800 -0.194 0.000 1.096 259 F CA 1.067 58.982 58.000 -0.142 0.000 1.275 259 F CB -0.880 37.964 39.000 -0.260 0.000 1.008 259 F HN 0.084 nan 8.300 nan 0.000 0.480 260 M N -1.298 118.274 119.600 -0.047 0.000 2.159 260 M HA -0.207 4.268 4.480 -0.008 0.000 0.263 260 M C 2.348 178.309 176.300 -0.566 0.000 1.063 260 M CA 1.334 56.466 55.300 -0.281 0.000 1.110 260 M CB -1.473 31.039 32.600 -0.146 0.000 1.374 260 M HN 0.210 nan 8.290 nan 0.000 0.411 261 F N 1.178 120.841 119.950 -0.479 0.000 2.084 261 F HA -0.096 4.426 4.527 -0.009 0.000 0.296 261 F C 2.344 178.067 175.800 -0.128 0.000 1.111 261 F CA 1.755 59.510 58.000 -0.408 0.000 1.224 261 F CB -0.344 38.488 39.000 -0.280 0.000 0.991 261 F HN 0.081 nan 8.300 nan 0.000 0.471 262 A N 0.959 123.852 122.820 0.121 0.000 1.858 262 A HA -0.200 4.115 4.320 -0.008 0.000 0.216 262 A C 2.387 180.157 177.584 0.309 0.000 1.190 262 A CA 1.763 53.950 52.037 0.250 0.000 0.617 262 A CB -1.048 18.229 19.000 0.463 0.000 0.827 262 A HN 0.498 nan 8.150 nan 0.000 0.443 263 R N -0.149 120.472 120.500 0.201 0.000 2.096 263 R HA -0.256 4.079 4.340 -0.008 0.000 0.240 263 R C 2.093 178.377 176.300 -0.027 0.000 1.139 263 R CA 2.147 58.213 56.100 -0.057 0.000 0.952 263 R CB -0.473 29.460 30.300 -0.611 0.000 0.854 263 R HN 0.638 nan 8.270 nan 0.000 0.436 264 N N -0.099 118.515 118.700 -0.144 0.000 2.272 264 N HA -0.147 4.588 4.740 -0.008 0.000 0.185 264 N C 1.500 176.978 175.510 -0.054 0.000 1.014 264 N CA 1.440 54.449 53.050 -0.068 0.000 0.870 264 N CB -0.116 38.286 38.487 -0.142 0.000 0.975 264 N HN 0.376 nan 8.380 nan 0.000 0.433 265 A N -0.565 122.182 122.820 -0.121 0.000 1.940 265 A HA -0.078 4.237 4.320 -0.008 0.000 0.219 265 A C 1.805 179.239 177.584 -0.250 0.000 1.176 265 A CA 1.112 52.971 52.037 -0.298 0.000 0.631 265 A CB -0.935 17.850 19.000 -0.357 0.000 0.814 265 A HN 0.406 nan 8.150 nan 0.000 0.446 266 F N 0.336 120.263 119.950 -0.039 0.000 2.128 266 F HA -0.103 4.419 4.527 -0.008 0.000 0.295 266 F C 2.777 178.653 175.800 0.127 0.000 1.100 266 F CA 1.713 59.731 58.000 0.030 0.000 1.260 266 F CB -1.064 37.940 39.000 0.007 0.000 1.009 266 F HN 0.105 nan 8.300 nan 0.000 0.476 267 T N 0.070 114.769 114.554 0.243 0.000 2.665 267 T HA -0.190 4.155 4.350 -0.008 0.000 0.268 267 T C 2.201 176.958 174.700 0.095 0.000 1.035 267 T CA 1.676 63.879 62.100 0.172 0.000 1.151 267 T CB -0.735 68.283 68.868 0.251 0.000 0.862 267 T HN 0.024 nan 8.240 nan 0.000 0.438 268 V N 1.461 121.392 119.914 0.028 0.000 2.261 268 V HA -0.131 3.984 4.120 -0.008 0.000 0.246 268 V C 2.544 178.605 176.094 -0.056 0.000 1.047 268 V CA 1.563 63.835 62.300 -0.047 0.000 1.015 268 V CB -0.737 31.002 31.823 -0.140 0.000 0.642 268 V HN 0.431 nan 8.190 nan 0.000 0.446 269 L N -0.028 121.181 121.223 -0.023 0.000 2.046 269 L HA -0.171 4.164 4.340 -0.008 0.000 0.208 269 L C 2.722 179.556 176.870 -0.060 0.000 1.077 269 L CA 1.587 56.416 54.840 -0.019 0.000 0.747 269 L CB -0.810 41.307 42.059 0.097 0.000 0.896 269 L HN 0.379 nan 8.230 nan 0.000 0.432 270 A N -0.230 122.608 122.820 0.030 0.000 1.898 270 A HA -0.203 4.112 4.320 -0.008 0.000 0.216 270 A C 2.279 179.779 177.584 -0.140 0.000 1.181 270 A CA 1.661 53.659 52.037 -0.065 0.000 0.620 270 A CB -0.417 18.599 19.000 0.027 0.000 0.819 270 A HN 0.333 nan 8.150 nan 0.000 0.442 271 M N -1.183 118.355 119.600 -0.104 0.000 2.200 271 M HA 0.014 4.489 4.480 -0.008 0.000 0.265 271 M C 1.064 177.201 176.300 -0.271 0.000 1.066 271 M CA 0.984 56.224 55.300 -0.100 0.000 1.127 271 M CB -0.126 32.444 32.600 -0.049 0.000 1.379 271 M HN 0.246 nan 8.290 nan 0.000 0.420 272 M N -0.453 118.938 119.600 -0.349 0.000 2.551 272 M HA 0.120 4.595 4.480 -0.008 0.000 0.252 272 M C -0.213 175.601 176.300 -0.811 0.000 1.219 272 M CA 0.247 55.162 55.300 -0.641 0.000 0.978 272 M CB -1.064 31.425 32.600 -0.185 0.000 1.533 272 M HN -0.063 nan 8.290 nan 0.000 0.474 273 D N 1.488 121.499 120.400 -0.648 0.000 2.662 273 D HA 0.023 4.658 4.640 -0.008 0.000 0.228 273 D C -0.899 175.134 176.300 -0.445 0.000 1.093 273 D CA 0.279 54.015 54.000 -0.440 0.000 1.075 273 D CB -0.278 40.335 40.800 -0.312 0.000 1.122 273 D HN 0.065 nan 8.370 nan 0.000 0.475 274 Y N 1.029 121.195 120.300 -0.224 0.000 2.320 274 Y HA 0.272 4.817 4.550 -0.008 0.000 0.324 274 Y C -1.074 174.584 175.900 -0.403 0.000 1.190 274 Y CA -2.775 55.090 58.100 -0.391 0.000 1.215 274 Y CB 0.755 38.862 38.460 -0.588 0.000 1.221 274 Y HN 0.167 nan 8.280 nan 0.000 0.486 275 P HA -0.026 nan 4.420 nan 0.000 0.249 275 P C -1.224 176.040 177.300 -0.061 0.000 1.241 275 P CA 0.865 63.899 63.100 -0.111 0.000 0.781 275 P CB -0.219 31.482 31.700 0.002 0.000 1.088 276 Y N -3.648 116.599 120.300 -0.089 0.000 2.615 276 Y HA 0.783 5.328 4.550 -0.008 0.000 0.341 276 Y C -3.121 172.732 175.900 -0.078 0.000 1.089 276 Y CA -4.005 53.995 58.100 -0.167 0.000 1.049 276 Y CB -0.434 37.679 38.460 -0.579 0.000 1.296 276 Y HN -0.376 nan 8.280 nan 0.000 0.470 277 P HA 0.253 nan 4.420 nan 0.000 0.268 277 P C -0.400 176.994 177.300 0.157 0.000 1.205 277 P CA 0.221 63.388 63.100 0.113 0.000 0.771 277 P CB 0.960 32.721 31.700 0.102 0.000 0.858 278 T N -1.949 112.676 114.554 0.120 0.000 2.812 278 T HA 0.551 4.896 4.350 -0.008 0.000 0.294 278 T C -1.129 173.648 174.700 0.130 0.000 1.159 278 T CA -0.582 61.603 62.100 0.141 0.000 1.008 278 T CB 1.726 70.702 68.868 0.180 0.000 1.289 278 T HN 0.238 nan 8.240 nan 0.000 0.514 279 D N -0.011 120.475 120.400 0.143 0.000 2.968 279 D HA 0.284 4.919 4.640 -0.008 0.000 0.301 279 D C -0.450 175.978 176.300 0.213 0.000 1.226 279 D CA -0.557 53.525 54.000 0.136 0.000 0.746 279 D CB 0.231 41.083 40.800 0.087 0.000 1.278 279 D HN 0.312 nan 8.370 nan 0.000 0.544 280 F N 0.737 120.731 119.950 0.072 0.000 2.202 280 F HA 0.161 4.683 4.527 -0.008 0.000 0.279 280 F C 1.480 177.310 175.800 0.050 0.000 1.077 280 F CA 0.332 58.379 58.000 0.077 0.000 1.193 280 F CB -0.407 38.685 39.000 0.154 0.000 1.090 280 F HN 0.154 nan 8.300 nan 0.000 0.516 281 L N -0.127 121.136 121.223 0.066 0.000 2.179 281 L HA 0.285 4.620 4.340 -0.008 0.000 0.208 281 L C 0.946 177.805 176.870 -0.018 0.000 1.096 281 L CA 1.320 56.112 54.840 -0.080 0.000 0.779 281 L CB -0.722 41.268 42.059 -0.116 0.000 0.922 281 L HN 0.353 nan 8.230 nan 0.000 0.443 282 G N -2.983 105.833 108.800 0.027 0.000 2.356 282 G HA2 0.382 4.337 3.960 -0.008 0.000 0.294 282 G HA3 0.382 4.337 3.960 -0.008 0.000 0.294 282 G C -3.069 171.854 174.900 0.039 0.000 1.423 282 G CA -0.796 44.316 45.100 0.021 0.000 0.806 282 G HN -0.310 nan 8.290 nan 0.000 0.527 283 P HA 0.485 nan 4.420 nan 0.000 0.267 283 P C -0.579 176.734 177.300 0.022 0.000 1.209 283 P CA 0.103 63.225 63.100 0.038 0.000 0.763 283 P CB 0.676 32.394 31.700 0.030 0.000 0.816 284 L N 5.380 126.623 121.223 0.034 0.000 2.434 284 L HA 0.562 4.897 4.340 -0.008 0.000 0.260 284 L C -2.278 174.605 176.870 0.021 0.000 0.983 284 L CA -2.366 52.482 54.840 0.014 0.000 0.820 284 L CB 3.033 45.095 42.059 0.004 0.000 1.361 284 L HN 0.204 nan 8.230 nan 0.000 0.410 285 P HA 0.230 nan 4.420 nan 0.000 0.282 285 P C -0.854 176.445 177.300 -0.003 0.000 1.287 285 P CA -0.487 62.620 63.100 0.011 0.000 0.792 285 P CB 0.742 32.444 31.700 0.003 0.000 1.163 286 A N 0.627 123.450 122.820 0.005 0.000 2.483 286 A HA 0.072 4.388 4.320 -0.008 0.000 0.238 286 A C 0.641 178.199 177.584 -0.043 0.000 1.070 286 A CA -0.080 51.947 52.037 -0.016 0.000 0.770 286 A CB -1.202 17.811 19.000 0.021 0.000 1.008 286 A HN 0.716 nan 8.150 nan 0.000 0.497 287 N N 0.899 119.553 118.700 -0.077 0.000 2.669 287 N HA -0.144 4.591 4.740 -0.008 0.000 0.266 287 N C -1.939 173.510 175.510 -0.102 0.000 1.024 287 N CA 0.964 53.956 53.050 -0.096 0.000 0.766 287 N CB -0.970 37.475 38.487 -0.070 0.000 0.898 287 N HN 0.596 nan 8.380 nan 0.000 0.548 288 P HA -0.091 nan 4.420 nan 0.000 0.225 288 P C 1.501 178.738 177.300 -0.104 0.000 1.148 288 P CA 0.506 63.549 63.100 -0.095 0.000 0.779 288 P CB 0.339 31.981 31.700 -0.096 0.000 0.780 289 V N 1.272 121.071 119.914 -0.191 0.000 2.307 289 V HA -0.215 3.900 4.120 -0.008 0.000 0.245 289 V C 2.882 178.866 176.094 -0.183 0.000 1.045 289 V CA 2.112 64.215 62.300 -0.329 0.000 1.024 289 V CB -1.136 30.305 31.823 -0.637 0.000 0.651 289 V HN 0.154 nan 8.190 nan 0.000 0.449 290 K N 0.274 120.590 120.400 -0.139 0.000 2.032 290 K HA -0.183 4.132 4.320 -0.008 0.000 0.209 290 K C 2.023 178.608 176.600 -0.025 0.000 1.048 290 K CA 2.038 58.283 56.287 -0.070 0.000 0.927 290 K CB -0.298 32.163 32.500 -0.065 0.000 0.712 290 K HN 0.306 nan 8.250 nan 0.000 0.441 291 V N 1.017 120.914 119.914 -0.028 0.000 2.332 291 V HA -0.199 3.916 4.120 -0.008 0.000 0.248 291 V C 2.480 178.579 176.094 0.009 0.000 1.055 291 V CA 2.106 64.400 62.300 -0.010 0.000 1.038 291 V CB -1.148 30.665 31.823 -0.018 0.000 0.651 291 V HN 0.651 nan 8.190 nan 0.000 0.450 292 G N -1.083 107.732 108.800 0.024 0.000 2.433 292 G HA2 -0.274 3.682 3.960 -0.008 0.000 0.216 292 G HA3 -0.274 3.682 3.960 -0.008 0.000 0.216 292 G C 1.757 176.712 174.900 0.092 0.000 1.186 292 G CA 1.355 46.490 45.100 0.057 0.000 0.779 292 G HN 0.525 nan 8.290 nan 0.000 0.543 293 c N 0.616 119.298 118.600 0.136 0.000 2.429 293 c HA -0.014 4.551 4.570 -0.008 0.000 0.277 293 c C 2.618 176.750 174.090 0.069 0.000 1.262 293 c CA 0.979 57.387 56.329 0.132 0.000 1.733 293 c CB -0.673 41.917 42.510 0.132 0.000 2.010 293 c HN 0.462 nan 8.230 nan 0.000 0.483 294 D N 0.111 120.537 120.400 0.042 0.000 2.178 294 D HA -0.083 4.552 4.640 -0.008 0.000 0.202 294 D C 2.397 178.712 176.300 0.026 0.000 0.974 294 D CA 0.956 54.973 54.000 0.027 0.000 0.841 294 D CB -0.359 40.449 40.800 0.015 0.000 0.953 294 D HN 0.486 nan 8.370 nan 0.000 0.478 295 R N -0.142 120.373 120.500 0.026 0.000 2.073 295 R HA 0.032 4.367 4.340 -0.008 0.000 0.229 295 R C 2.378 178.694 176.300 0.028 0.000 1.120 295 R CA 0.396 56.509 56.100 0.021 0.000 0.967 295 R CB -0.369 29.940 30.300 0.015 0.000 0.862 295 R HN 0.183 nan 8.270 nan 0.000 0.436 296 L N 0.841 122.088 121.223 0.039 0.000 2.027 296 L HA -0.159 4.176 4.340 -0.008 0.000 0.206 296 L C 2.105 178.999 176.870 0.040 0.000 1.074 296 L CA 1.332 56.198 54.840 0.044 0.000 0.745 296 L CB -0.108 41.988 42.059 0.062 0.000 0.898 296 L HN 0.183 nan 8.230 nan 0.000 0.433 297 L N -0.787 120.460 121.223 0.040 0.000 2.141 297 L HA -0.164 4.171 4.340 -0.008 0.000 0.209 297 L C 2.553 179.438 176.870 0.026 0.000 1.094 297 L CA 1.317 56.176 54.840 0.033 0.000 0.763 297 L CB -0.543 41.536 42.059 0.033 0.000 0.908 297 L HN 0.410 nan 8.230 nan 0.000 0.437 298 S N -1.930 113.785 115.700 0.024 0.000 2.607 298 S HA 0.030 4.495 4.470 -0.008 0.000 0.224 298 S C 0.651 175.263 174.600 0.020 0.000 0.969 298 S CA 0.061 58.273 58.200 0.019 0.000 0.927 298 S CB -0.243 62.967 63.200 0.016 0.000 0.772 298 S HN 0.224 nan 8.310 nan 0.000 0.533 299 E N 1.086 121.300 120.200 0.023 0.000 2.249 299 E HA 0.557 4.902 4.350 -0.008 0.000 0.280 299 E C 0.875 177.492 176.600 0.028 0.000 1.016 299 E CA -0.005 56.410 56.400 0.025 0.000 0.830 299 E CB 1.506 31.223 29.700 0.028 0.000 1.081 299 E HN 0.245 nan 8.360 nan 0.000 0.395 300 A N 3.767 126.604 122.820 0.028 0.000 1.930 300 A HA -0.144 4.171 4.320 -0.008 0.000 0.217 300 A C 0.828 178.434 177.584 0.036 0.000 1.175 300 A CA 1.111 53.165 52.037 0.030 0.000 0.627 300 A CB 0.031 19.048 19.000 0.029 0.000 0.815 300 A HN 0.554 nan 8.150 nan 0.000 0.443 301 Q N -0.490 119.336 119.800 0.043 0.000 2.290 301 Q HA 0.325 4.660 4.340 -0.008 0.000 0.259 301 Q C 0.374 176.408 176.000 0.057 0.000 0.941 301 Q CA -0.859 54.976 55.803 0.054 0.000 0.912 301 Q CB 1.239 30.016 28.738 0.066 0.000 1.244 301 Q HN 0.265 nan 8.270 nan 0.000 0.441 302 R N 1.782 122.316 120.500 0.057 0.000 2.120 302 R HA -0.099 4.236 4.340 -0.008 0.000 0.234 302 R C 1.594 177.939 176.300 0.075 0.000 1.123 302 R CA 1.241 57.373 56.100 0.052 0.000 0.975 302 R CB -0.271 30.052 30.300 0.038 0.000 0.866 302 R HN 0.699 nan 8.270 nan 0.000 0.446 303 I N 0.266 120.902 120.570 0.110 0.000 2.439 303 I HA -0.184 3.981 4.170 -0.008 0.000 0.251 303 I C 1.925 178.153 176.117 0.185 0.000 1.139 303 I CA 1.192 62.601 61.300 0.181 0.000 1.438 303 I CB -0.380 37.749 38.000 0.216 0.000 1.085 303 I HN 0.076 nan 8.210 nan 0.000 0.427 304 T N 0.467 115.086 114.554 0.109 0.000 2.746 304 T HA -0.108 4.237 4.350 -0.008 0.000 0.267 304 T C 1.997 176.730 174.700 0.054 0.000 1.039 304 T CA 1.448 63.583 62.100 0.059 0.000 1.142 304 T CB -0.716 68.175 68.868 0.038 0.000 0.866 304 T HN 0.562 nan 8.240 nan 0.000 0.444 305 G N 1.370 110.208 108.800 0.062 0.000 2.421 305 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.216 305 G HA3 -0.153 3.802 3.960 -0.008 0.000 0.216 305 G C 1.515 176.456 174.900 0.068 0.000 1.171 305 G CA 0.681 45.812 45.100 0.053 0.000 0.775 305 G HN 0.405 nan 8.290 nan 0.000 0.543 306 L N 0.531 121.818 121.223 0.106 0.000 2.046 306 L HA 0.078 4.413 4.340 -0.008 0.000 0.208 306 L C 2.792 179.805 176.870 0.239 0.000 1.077 306 L CA 2.063 56.996 54.840 0.156 0.000 0.747 306 L CB -0.411 41.734 42.059 0.143 0.000 0.896 306 L HN 0.255 nan 8.230 nan 0.000 0.432 307 R N -0.540 120.072 120.500 0.187 0.000 2.073 307 R HA -0.160 4.176 4.340 -0.008 0.000 0.234 307 R C 2.140 178.482 176.300 0.070 0.000 1.134 307 R CA 1.438 57.523 56.100 -0.026 0.000 0.952 307 R CB -0.440 29.730 30.300 -0.217 0.000 0.850 307 R HN 0.446 nan 8.270 nan 0.000 0.433 308 A N 1.645 124.488 122.820 0.038 0.000 1.908 308 A HA -0.181 4.134 4.320 -0.008 0.000 0.218 308 A C 2.212 179.813 177.584 0.028 0.000 1.181 308 A CA 1.466 53.520 52.037 0.028 0.000 0.627 308 A CB -0.691 18.318 19.000 0.015 0.000 0.818 308 A HN 0.481 nan 8.150 nan 0.000 0.445 309 L N -0.563 120.666 121.223 0.009 0.000 1.994 309 L HA -0.136 4.199 4.340 -0.008 0.000 0.208 309 L C 2.755 179.564 176.870 -0.102 0.000 1.071 309 L CA 1.789 56.595 54.840 -0.056 0.000 0.745 309 L CB -0.404 41.589 42.059 -0.110 0.000 0.892 309 L HN 0.358 nan 8.230 nan 0.000 0.431 310 A N -0.210 122.568 122.820 -0.070 0.000 2.076 310 A HA -0.150 4.165 4.320 -0.008 0.000 0.220 310 A C 2.242 179.831 177.584 0.010 0.000 1.160 310 A CA 1.455 53.447 52.037 -0.073 0.000 0.653 310 A CB -1.453 17.547 19.000 0.000 0.000 0.801 310 A HN 0.609 nan 8.150 nan 0.000 0.455 311 G N -0.168 108.702 108.800 0.116 0.000 2.448 311 G HA2 -0.145 3.810 3.960 -0.008 0.000 0.219 311 G HA3 -0.145 3.810 3.960 -0.008 0.000 0.219 311 G C 1.436 176.368 174.900 0.054 0.000 1.127 311 G CA 0.983 46.187 45.100 0.173 0.000 0.766 311 G HN 0.478 nan 8.290 nan 0.000 0.552 312 L N -0.006 121.204 121.223 -0.022 0.000 2.191 312 L HA -0.046 4.289 4.340 -0.008 0.000 0.212 312 L C 2.745 179.552 176.870 -0.106 0.000 1.103 312 L CA 0.378 55.186 54.840 -0.054 0.000 0.769 312 L CB -0.148 41.869 42.059 -0.069 0.000 0.908 312 L HN 0.123 nan 8.230 nan 0.000 0.438 313 V N -2.243 117.545 119.914 -0.209 0.000 2.492 313 V HA -0.143 3.972 4.120 -0.008 0.000 0.241 313 V C 1.527 177.377 176.094 -0.407 0.000 1.041 313 V CA 1.179 63.233 62.300 -0.410 0.000 1.057 313 V CB -0.249 31.156 31.823 -0.696 0.000 0.711 313 V HN 0.287 nan 8.190 nan 0.000 0.468 314 Y N -1.003 119.252 120.300 -0.074 0.000 2.442 314 Y HA 0.343 4.888 4.550 -0.009 0.000 0.250 314 Y C 1.418 177.423 175.900 0.175 0.000 1.113 314 Y CA 0.049 58.166 58.100 0.028 0.000 1.273 314 Y CB 0.235 38.654 38.460 -0.069 0.000 1.138 314 Y HN 0.251 nan 8.280 nan 0.000 0.522 315 N N 0.054 118.920 118.700 0.277 0.000 2.571 315 N HA 0.305 5.040 4.740 -0.008 0.000 0.298 315 N C 0.966 176.525 175.510 0.082 0.000 1.671 315 N CA 0.453 53.620 53.050 0.195 0.000 0.900 315 N CB 0.155 38.772 38.487 0.217 0.000 1.365 315 N HN 0.119 nan 8.380 nan 0.000 0.493 316 A N -0.257 122.595 122.820 0.054 0.000 1.927 316 A HA -0.219 4.096 4.320 -0.008 0.000 0.220 316 A C 2.127 179.721 177.584 0.016 0.000 1.185 316 A CA 2.456 54.506 52.037 0.022 0.000 0.639 316 A CB -0.701 18.305 19.000 0.011 0.000 0.820 316 A HN 0.514 nan 8.150 nan 0.000 0.451 317 S N -2.270 113.440 115.700 0.016 0.000 2.470 317 S HA 0.350 4.815 4.470 -0.008 0.000 0.225 317 S C 1.528 176.121 174.600 -0.013 0.000 1.006 317 S CA 1.155 59.356 58.200 0.002 0.000 0.934 317 S CB -0.374 62.827 63.200 0.001 0.000 0.778 317 S HN 2.050 nan 8.310 nan 0.000 0.517 318 G N 1.276 110.066 108.800 -0.017 0.000 2.143 318 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.248 318 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.248 318 G C 0.664 175.506 174.900 -0.096 0.000 0.991 318 G CA 0.603 45.677 45.100 -0.044 0.000 0.689 318 G HN 1.333 nan 8.290 nan 0.000 0.522 319 S N -1.180 114.456 115.700 -0.108 0.000 2.539 319 S HA 0.390 4.855 4.470 -0.008 0.000 0.221 319 S C 0.337 174.744 174.600 -0.322 0.000 0.987 319 S CA -0.055 58.028 58.200 -0.195 0.000 0.929 319 S CB 0.732 63.867 63.200 -0.108 0.000 0.832 319 S HN 0.333 nan 8.310 nan 0.000 0.492 320 E N 1.993 122.062 120.200 -0.218 0.000 2.229 320 E HA 0.250 4.595 4.350 -0.008 0.000 0.283 320 E C 0.344 176.762 176.600 -0.303 0.000 1.030 320 E CA -0.341 55.947 56.400 -0.187 0.000 0.836 320 E CB 0.451 30.150 29.700 -0.002 0.000 1.068 320 E HN 0.398 nan 8.360 nan 0.000 0.401 321 H N 0.402 119.421 119.070 -0.085 0.000 2.448 321 H HA 0.039 4.590 4.556 -0.008 0.000 0.292 321 H C 0.991 176.187 175.328 -0.220 0.000 1.035 321 H CA 0.609 56.576 56.048 -0.134 0.000 1.349 321 H CB 0.432 30.139 29.762 -0.093 0.000 1.425 321 H HN 0.549 nan 8.280 nan 0.000 0.539 322 c N -1.271 117.271 118.600 -0.096 0.000 3.171 322 c HA 0.576 5.141 4.570 -0.008 0.000 0.308 322 c C -0.952 173.046 174.090 -0.153 0.000 1.334 322 c CA -1.321 54.889 56.329 -0.198 0.000 1.473 322 c CB 0.689 43.150 42.510 -0.081 0.000 1.866 322 c HN 0.088 nan 8.230 nan 0.000 0.465 323 Y N 0.812 121.065 120.300 -0.079 0.000 2.404 323 Y HA 0.351 4.896 4.550 -0.008 0.000 0.344 323 Y C 0.688 176.485 175.900 -0.172 0.000 0.970 323 Y CA -0.220 57.802 58.100 -0.129 0.000 1.180 323 Y CB 0.378 38.675 38.460 -0.272 0.000 1.138 323 Y HN 0.714 nan 8.280 nan 0.000 0.510 324 D N 5.226 125.672 120.400 0.076 0.000 2.508 324 D HA 0.036 4.671 4.640 -0.008 0.000 0.224 324 D C 1.444 177.721 176.300 -0.038 0.000 1.171 324 D CA 0.054 54.086 54.000 0.053 0.000 1.006 324 D CB 0.135 41.004 40.800 0.115 0.000 1.073 324 D HN 0.730 nan 8.370 nan 0.000 0.513 325 I N 0.050 120.467 120.570 -0.256 0.000 2.530 325 I HA -0.258 3.907 4.170 -0.008 0.000 0.257 325 I C 0.957 176.964 176.117 -0.183 0.000 1.179 325 I CA 1.127 62.108 61.300 -0.531 0.000 1.440 325 I CB -0.351 37.258 38.000 -0.652 0.000 1.087 325 I HN 0.155 nan 8.210 nan 0.000 0.440 326 Y N 0.729 121.050 120.300 0.035 0.000 2.397 326 Y HA 0.152 4.697 4.550 -0.009 0.000 0.292 326 Y C 2.775 178.788 175.900 0.189 0.000 1.115 326 Y CA 0.769 58.933 58.100 0.107 0.000 1.208 326 Y CB -0.095 38.393 38.460 0.046 0.000 1.046 326 Y HN -0.015 nan 8.280 nan 0.000 0.552 327 R N -0.189 120.503 120.500 0.321 0.000 2.127 327 R HA 0.025 4.360 4.340 -0.008 0.000 0.217 327 R C 1.736 178.250 176.300 0.357 0.000 1.074 327 R CA 0.670 56.978 56.100 0.348 0.000 0.991 327 R CB -0.098 30.343 30.300 0.236 0.000 0.895 327 R HN 0.311 nan 8.270 nan 0.000 0.450 328 L N -1.020 120.383 121.223 0.300 0.000 2.270 328 L HA 0.022 4.357 4.340 -0.008 0.000 0.210 328 L C 0.081 177.196 176.870 0.408 0.000 1.104 328 L CA 0.467 55.511 54.840 0.339 0.000 0.804 328 L CB 0.141 42.425 42.059 0.375 0.000 0.937 328 L HN 0.124 nan 8.230 nan 0.000 0.450 329 Y N -0.414 120.068 120.300 0.302 0.000 2.406 329 Y HA 0.416 4.961 4.550 -0.008 0.000 0.340 329 Y C -0.905 175.241 175.900 0.410 0.000 0.975 329 Y CA -1.135 57.133 58.100 0.280 0.000 1.056 329 Y CB 0.967 39.596 38.460 0.282 0.000 1.210 329 Y HN -0.016 nan 8.280 nan 0.000 0.448 330 H N 3.153 121.952 119.070 -0.451 0.000 2.718 330 H HA 0.329 4.880 4.556 -0.008 0.000 0.295 330 H C -0.213 174.866 175.328 -0.416 0.000 1.051 330 H CA -0.960 54.947 56.048 -0.235 0.000 1.260 330 H CB 1.320 31.053 29.762 -0.049 0.000 1.403 330 H HN 0.513 nan 8.280 nan 0.000 0.488 331 S N 2.475 118.135 115.700 -0.067 0.000 2.546 331 S HA 0.180 4.645 4.470 -0.008 0.000 0.290 331 S C 0.657 175.230 174.600 -0.045 0.000 1.262 331 S CA -0.099 58.111 58.200 0.016 0.000 1.083 331 S CB -0.579 62.715 63.200 0.155 0.000 0.859 331 S HN 0.808 nan 8.310 nan 0.000 0.495 332 c N 2.005 120.487 118.600 -0.197 0.000 3.308 332 c HA 0.901 5.466 4.570 -0.008 0.000 0.360 332 c C 1.672 175.386 174.090 -0.626 0.000 1.695 332 c CA -0.333 55.765 56.329 -0.386 0.000 1.366 332 c CB 0.813 43.307 42.510 -0.026 0.000 2.121 332 c HN 0.739 nan 8.230 nan 0.000 0.442 333 A N -0.313 122.179 122.820 -0.545 0.000 2.172 333 A HA 0.093 4.408 4.320 -0.008 0.000 0.216 333 A C 0.632 178.016 177.584 -0.334 0.000 1.154 333 A CA 1.853 53.739 52.037 -0.251 0.000 0.701 333 A CB -0.666 18.347 19.000 0.022 0.000 0.789 333 A HN 0.874 nan 8.150 nan 0.000 0.465 334 D N -0.611 119.628 120.400 -0.269 0.000 2.454 334 D HA 0.290 4.925 4.640 -0.008 0.000 0.225 334 D C -1.924 174.255 176.300 -0.202 0.000 1.081 334 D CA -2.284 51.630 54.000 -0.143 0.000 0.864 334 D CB 1.428 42.346 40.800 0.197 0.000 1.040 334 D HN 0.048 nan 8.370 nan 0.000 0.517 335 P HA -0.067 nan 4.420 nan 0.000 0.234 335 P C 1.059 178.441 177.300 0.137 0.000 1.167 335 P CA 0.745 63.736 63.100 -0.181 0.000 0.763 335 P CB -0.019 31.521 31.700 -0.267 0.000 0.835 336 T N -4.195 110.424 114.554 0.110 0.000 3.081 336 T HA 0.382 4.727 4.350 -0.008 0.000 0.255 336 T C 0.891 175.711 174.700 0.200 0.000 1.113 336 T CA 0.374 62.527 62.100 0.088 0.000 1.082 336 T CB -0.669 67.990 68.868 -0.348 0.000 0.939 336 T HN 0.289 nan 8.240 nan 0.000 0.506 337 G N -1.006 107.926 108.800 0.221 0.000 2.885 337 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.685 337 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.685 337 G C 0.217 175.217 174.900 0.168 0.000 1.216 337 G CA -0.612 44.621 45.100 0.222 0.000 0.790 337 G HN 0.310 nan 8.290 nan 0.000 0.631 338 c N 1.610 120.289 118.600 0.131 0.000 2.611 338 c HA 0.713 5.279 4.570 -0.008 0.000 0.282 338 c C 2.194 176.356 174.090 0.121 0.000 1.321 338 c CA 1.409 57.885 56.329 0.246 0.000 1.747 338 c CB -0.996 41.677 42.510 0.272 0.000 2.124 338 c HN 2.569 nan 8.230 nan 0.000 0.531 339 G N 0.920 109.737 108.800 0.028 0.000 2.466 339 G HA2 0.043 3.998 3.960 -0.008 0.000 0.218 339 G HA3 0.043 3.998 3.960 -0.008 0.000 0.218 339 G C -0.194 174.656 174.900 -0.083 0.000 1.237 339 G CA 0.167 45.263 45.100 -0.007 0.000 0.954 339 G HN 0.875 nan 8.290 nan 0.000 0.580 340 T N -2.522 111.990 114.554 -0.071 0.000 2.901 340 T HA 0.930 5.275 4.350 -0.008 0.000 0.293 340 T C 0.993 175.714 174.700 0.035 0.000 1.084 340 T CA 0.908 62.922 62.100 -0.144 0.000 1.008 340 T CB 1.584 70.304 68.868 -0.246 0.000 1.170 340 T HN 3.025 nan 8.240 nan 0.000 0.509 341 G N 1.996 110.856 108.800 0.099 0.000 2.615 341 G HA2 -0.060 3.895 3.960 -0.008 0.000 0.218 341 G HA3 -0.060 3.895 3.960 -0.008 0.000 0.218 341 G C -2.243 172.763 174.900 0.177 0.000 1.339 341 G CA -0.144 45.040 45.100 0.141 0.000 0.884 341 G HN 0.759 nan 8.290 nan 0.000 0.559 342 P HA 0.087 nan 4.420 nan 0.000 0.216 342 P C 1.178 178.589 177.300 0.186 0.000 1.153 342 P CA 1.671 64.874 63.100 0.172 0.000 0.844 342 P CB -0.034 31.751 31.700 0.140 0.000 0.787 343 D N -0.289 120.247 120.400 0.227 0.000 2.178 343 D HA -0.094 4.541 4.640 -0.008 0.000 0.201 343 D C 1.992 178.533 176.300 0.403 0.000 0.980 343 D CA 1.476 55.691 54.000 0.359 0.000 0.842 343 D CB -0.639 40.406 40.800 0.408 0.000 0.948 343 D HN 0.094 nan 8.370 nan 0.000 0.472 344 A N 0.814 123.814 122.820 0.300 0.000 1.930 344 A HA -0.132 4.183 4.320 -0.008 0.000 0.217 344 A C 2.176 179.969 177.584 0.348 0.000 1.175 344 A CA 0.875 53.099 52.037 0.313 0.000 0.627 344 A CB -0.256 18.869 19.000 0.208 0.000 0.815 344 A HN 0.089 nan 8.150 nan 0.000 0.443 345 R N -0.541 120.158 120.500 0.332 0.000 2.075 345 R HA -0.061 4.274 4.340 -0.008 0.000 0.232 345 R C 2.507 178.918 176.300 0.185 0.000 1.126 345 R CA 1.195 57.551 56.100 0.427 0.000 0.963 345 R CB -0.442 30.142 30.300 0.474 0.000 0.858 345 R HN 0.502 nan 8.270 nan 0.000 0.435 346 A N 1.060 123.929 122.820 0.082 0.000 1.902 346 A HA -0.196 4.120 4.320 -0.008 0.000 0.217 346 A C 1.903 179.524 177.584 0.063 0.000 1.181 346 A CA 0.985 52.953 52.037 -0.116 0.000 0.623 346 A CB -0.928 17.792 19.000 -0.465 0.000 0.818 346 A HN 0.619 nan 8.150 nan 0.000 0.443 347 W N 0.889 122.274 121.300 0.141 0.000 2.381 347 W HA -0.187 4.469 4.660 -0.006 0.000 0.301 347 W C 1.528 178.054 176.519 0.011 0.000 1.205 347 W CA 2.058 59.468 57.345 0.108 0.000 1.285 347 W CB -0.299 29.228 29.460 0.111 0.000 1.133 347 W HN 0.504 nan 8.180 nan 0.000 0.521 348 D N -0.377 120.001 120.400 -0.037 0.000 2.149 348 D HA -0.291 4.344 4.640 -0.008 0.000 0.198 348 D C 1.924 178.061 176.300 -0.271 0.000 0.990 348 D CA 1.614 55.595 54.000 -0.033 0.000 0.839 348 D CB -0.795 40.242 40.800 0.396 0.000 0.948 348 D HN 0.220 nan 8.370 nan 0.000 0.460 349 Y N 1.060 120.953 120.300 -0.678 0.000 2.163 349 Y HA -0.156 4.388 4.550 -0.010 0.000 0.288 349 Y C 2.320 177.867 175.900 -0.587 0.000 1.136 349 Y CA 1.863 59.385 58.100 -0.965 0.000 1.147 349 Y CB -0.391 37.395 38.460 -1.124 0.000 0.987 349 Y HN 0.042 nan 8.280 nan 0.000 0.509 350 Q N -0.179 119.277 119.800 -0.573 0.000 2.061 350 Q HA -0.238 4.097 4.340 -0.008 0.000 0.204 350 Q C 2.460 178.039 176.000 -0.702 0.000 0.984 350 Q CA 1.678 57.108 55.803 -0.622 0.000 0.846 350 Q CB -0.559 27.784 28.738 -0.658 0.000 0.902 350 Q HN 0.596 nan 8.270 nan 0.000 0.421 351 A N -0.022 122.282 122.820 -0.861 0.000 2.070 351 A HA -0.156 4.159 4.320 -0.008 0.000 0.220 351 A C 2.093 179.495 177.584 -0.304 0.000 1.159 351 A CA 1.013 52.702 52.037 -0.581 0.000 0.656 351 A CB -0.545 18.118 19.000 -0.561 0.000 0.800 351 A HN 0.472 nan 8.150 nan 0.000 0.453 352 c N -1.119 117.281 118.600 -0.333 0.000 2.673 352 c HA 0.135 4.700 4.570 -0.008 0.000 0.264 352 c C 2.609 176.507 174.090 -0.320 0.000 1.304 352 c CA 1.242 57.438 56.329 -0.222 0.000 1.727 352 c CB -0.948 41.480 42.510 -0.137 0.000 1.932 352 c HN 0.824 nan 8.230 nan 0.000 0.563 353 T N -2.292 112.013 114.554 -0.415 0.000 3.330 353 T HA 0.136 4.481 4.350 -0.008 0.000 0.240 353 T C 1.335 175.933 174.700 -0.170 0.000 0.988 353 T CA 0.309 62.197 62.100 -0.353 0.000 1.253 353 T CB -0.123 68.402 68.868 -0.572 0.000 1.163 353 T HN 0.425 nan 8.240 nan 0.000 0.382 354 E N 0.762 120.887 120.200 -0.125 0.000 2.244 354 E HA 0.260 4.605 4.350 -0.008 0.000 0.196 354 E C 0.085 176.695 176.600 0.016 0.000 0.939 354 E CA -0.067 56.367 56.400 0.057 0.000 0.884 354 E CB 0.418 30.236 29.700 0.196 0.000 0.850 354 E HN 0.380 nan 8.360 nan 0.000 0.481 355 I N 3.307 123.813 120.570 -0.108 0.000 2.379 355 I HA 0.097 4.262 4.170 -0.008 0.000 0.290 355 I C -0.250 175.821 176.117 -0.077 0.000 1.063 355 I CA -0.098 61.142 61.300 -0.100 0.000 1.351 355 I CB -0.163 37.670 38.000 -0.278 0.000 1.410 355 I HN -0.027 nan 8.210 nan 0.000 0.505 356 N N 8.154 126.852 118.700 -0.002 0.000 2.500 356 N HA 0.307 5.042 4.740 -0.008 0.000 0.236 356 N C -0.317 175.189 175.510 -0.007 0.000 1.022 356 N CA -0.288 52.757 53.050 -0.008 0.000 0.935 356 N CB 1.759 40.238 38.487 -0.013 0.000 1.147 356 N HN 0.473 nan 8.380 nan 0.000 0.512 357 L N 1.522 122.761 121.223 0.026 0.000 2.935 357 L HA 0.182 4.517 4.340 -0.008 0.000 0.243 357 L C 1.202 178.077 176.870 0.009 0.000 1.313 357 L CA -0.334 54.522 54.840 0.026 0.000 0.969 357 L CB 0.198 42.373 42.059 0.192 0.000 1.320 357 L HN 0.350 nan 8.230 nan 0.000 0.511 358 T N -3.029 111.466 114.554 -0.098 0.000 3.792 358 T HA 0.190 4.535 4.350 -0.008 0.000 0.233 358 T C 0.145 174.874 174.700 0.048 0.000 0.860 358 T CA -0.218 61.951 62.100 0.114 0.000 0.915 358 T CB -0.969 67.888 68.868 -0.018 0.000 1.216 358 T HN -0.055 nan 8.240 nan 0.000 0.664 359 F N 1.884 121.975 119.950 0.234 0.000 2.427 359 F HA 0.615 5.137 4.527 -0.007 0.000 0.352 359 F C 0.778 176.756 175.800 0.297 0.000 1.100 359 F CA -1.205 56.920 58.000 0.208 0.000 1.191 359 F CB 0.624 39.672 39.000 0.079 0.000 1.128 359 F HN 0.429 nan 8.300 nan 0.000 0.533 360 A N 1.934 125.055 122.820 0.502 0.000 2.384 360 A HA 0.792 5.107 4.320 -0.008 0.000 0.312 360 A C -0.687 177.075 177.584 0.296 0.000 1.113 360 A CA -0.604 51.623 52.037 0.317 0.000 0.779 360 A CB 1.236 20.358 19.000 0.205 0.000 1.307 360 A HN 0.707 nan 8.150 nan 0.000 0.436 361 S N -0.018 115.706 115.700 0.040 0.000 2.473 361 S HA 0.511 4.976 4.470 -0.008 0.000 0.307 361 S C -0.186 174.385 174.600 -0.047 0.000 1.094 361 S CA -0.371 57.806 58.200 -0.040 0.000 1.070 361 S CB 1.248 64.228 63.200 -0.368 0.000 1.019 361 S HN 0.886 nan 8.310 nan 0.000 0.480 362 N N 1.699 120.388 118.700 -0.018 0.000 2.166 362 N HA 0.126 4.861 4.740 -0.008 0.000 0.213 362 N C 0.384 175.848 175.510 -0.077 0.000 1.222 362 N CA 0.086 53.113 53.050 -0.038 0.000 0.900 362 N CB -0.287 38.201 38.487 0.001 0.000 1.055 362 N HN 0.701 nan 8.380 nan 0.000 0.515 363 N N -1.260 117.373 118.700 -0.112 0.000 2.909 363 N HA -0.185 4.550 4.740 -0.008 0.000 0.242 363 N C -0.233 175.216 175.510 -0.101 0.000 0.975 363 N CA 1.231 54.195 53.050 -0.144 0.000 0.921 363 N CB -1.194 37.194 38.487 -0.164 0.000 1.112 363 N HN 0.201 nan 8.380 nan 0.000 0.581 364 V N -1.605 118.267 119.914 -0.069 0.000 2.840 364 V HA 0.139 4.254 4.120 -0.008 0.000 0.234 364 V C 2.003 178.070 176.094 -0.046 0.000 1.159 364 V CA 1.528 63.799 62.300 -0.049 0.000 1.194 364 V CB -0.029 31.777 31.823 -0.028 0.000 0.971 364 V HN 0.563 nan 8.190 nan 0.000 0.494 365 T N -0.670 113.866 114.554 -0.029 0.000 3.107 365 T HA 0.194 4.539 4.350 -0.008 0.000 0.249 365 T C 0.071 174.749 174.700 -0.035 0.000 1.096 365 T CA 0.432 62.519 62.100 -0.020 0.000 1.012 365 T CB -0.432 68.441 68.868 0.009 0.000 0.977 365 T HN 0.680 nan 8.240 nan 0.000 0.527 366 D N 0.094 120.453 120.400 -0.069 0.000 2.626 366 D HA 0.376 5.012 4.640 -0.008 0.000 0.278 366 D C 0.771 176.898 176.300 -0.287 0.000 1.211 366 D CA -1.095 52.822 54.000 -0.138 0.000 0.903 366 D CB 0.766 41.589 40.800 0.038 0.000 1.408 366 D HN 0.110 nan 8.370 nan 0.000 0.454 367 M N -1.253 117.998 119.600 -0.582 0.000 2.495 367 M HA 0.380 4.855 4.480 -0.008 0.000 0.237 367 M C -0.946 174.947 176.300 -0.678 0.000 1.131 367 M CA -0.150 54.788 55.300 -0.603 0.000 1.032 367 M CB -0.183 32.010 32.600 -0.677 0.000 1.513 367 M HN 0.067 nan 8.290 nan 0.000 0.488 368 F N 1.806 121.513 119.950 -0.406 0.000 2.399 368 F HA 0.642 5.164 4.527 -0.008 0.000 0.328 368 F C -2.217 173.137 175.800 -0.744 0.000 1.084 368 F CA -2.766 54.813 58.000 -0.702 0.000 1.053 368 F CB -0.070 38.537 39.000 -0.655 0.000 1.209 368 F HN -0.133 nan 8.300 nan 0.000 0.502 369 P HA -0.017 nan 4.420 nan 0.000 0.271 369 P C -0.870 176.192 177.300 -0.397 0.000 1.244 369 P CA -0.249 62.413 63.100 -0.729 0.000 0.793 369 P CB 0.438 31.393 31.700 -1.241 0.000 0.984 370 D N 1.063 121.315 120.400 -0.246 0.000 2.357 370 D HA 0.106 4.741 4.640 -0.008 0.000 0.265 370 D C -0.924 175.313 176.300 -0.105 0.000 1.334 370 D CA 0.493 54.413 54.000 -0.133 0.000 0.984 370 D CB -0.910 39.845 40.800 -0.075 0.000 1.077 370 D HN 0.139 nan 8.370 nan 0.000 0.514 371 L N 6.123 127.276 121.223 -0.116 0.000 2.417 371 L HA 0.416 4.751 4.340 -0.008 0.000 0.259 371 L C -2.186 174.680 176.870 -0.006 0.000 1.023 371 L CA -1.745 53.049 54.840 -0.078 0.000 0.901 371 L CB 1.599 43.557 42.059 -0.168 0.000 1.227 371 L HN 0.275 nan 8.230 nan 0.000 0.454 372 P HA 0.302 nan 4.420 nan 0.000 0.276 372 P C -1.098 176.316 177.300 0.189 0.000 1.252 372 P CA -0.357 62.796 63.100 0.089 0.000 0.802 372 P CB 0.807 32.535 31.700 0.047 0.000 1.035 373 F N 0.739 120.701 119.950 0.021 0.000 3.034 373 F HA 0.309 4.831 4.527 -0.008 0.000 0.371 373 F C -0.428 175.374 175.800 0.003 0.000 1.233 373 F CA -0.087 57.922 58.000 0.016 0.000 1.134 373 F CB 0.497 39.519 39.000 0.038 0.000 1.495 373 F HN 0.294 nan 8.300 nan 0.000 0.563 374 T N 0.106 114.409 114.554 -0.418 0.000 2.948 374 T HA 0.321 4.666 4.350 -0.008 0.000 0.285 374 T C 0.826 175.239 174.700 -0.478 0.000 1.019 374 T CA -0.618 61.288 62.100 -0.324 0.000 1.013 374 T CB 1.515 70.281 68.868 -0.171 0.000 1.117 374 T HN 0.349 nan 8.240 nan 0.000 0.533 375 D N 0.637 120.861 120.400 -0.293 0.000 2.144 375 D HA -0.040 4.595 4.640 -0.008 0.000 0.199 375 D C 2.469 178.609 176.300 -0.266 0.000 0.984 375 D CA 1.829 55.664 54.000 -0.276 0.000 0.834 375 D CB -0.563 40.134 40.800 -0.172 0.000 0.955 375 D HN 0.897 nan 8.370 nan 0.000 0.465 376 E N 1.196 121.287 120.200 -0.181 0.000 2.077 376 E HA -0.122 4.223 4.350 -0.008 0.000 0.193 376 E C 2.352 178.875 176.600 -0.129 0.000 0.989 376 E CA 0.745 57.079 56.400 -0.110 0.000 0.800 376 E CB -0.956 28.714 29.700 -0.050 0.000 0.746 376 E HN 0.267 nan 8.360 nan 0.000 0.452 377 L N -0.728 120.375 121.223 -0.200 0.000 2.017 377 L HA -0.111 4.224 4.340 -0.008 0.000 0.208 377 L C 3.024 179.781 176.870 -0.188 0.000 1.073 377 L CA 1.769 56.502 54.840 -0.178 0.000 0.745 377 L CB -0.297 41.614 42.059 -0.247 0.000 0.894 377 L HN 0.303 nan 8.230 nan 0.000 0.432 378 R N 0.089 120.330 120.500 -0.432 0.000 2.070 378 R HA -0.216 4.119 4.340 -0.008 0.000 0.233 378 R C 2.349 178.586 176.300 -0.105 0.000 1.137 378 R CA 1.800 57.744 56.100 -0.261 0.000 0.945 378 R CB -0.150 29.915 30.300 -0.392 0.000 0.845 378 R HN 0.390 nan 8.270 nan 0.000 0.430 379 Q N -0.789 118.861 119.800 -0.250 0.000 2.096 379 Q HA -0.233 4.102 4.340 -0.008 0.000 0.204 379 Q C 2.553 178.509 176.000 -0.073 0.000 0.982 379 Q CA 2.738 58.329 55.803 -0.353 0.000 0.850 379 Q CB -0.250 28.137 28.738 -0.584 0.000 0.901 379 Q HN 0.427 nan 8.270 nan 0.000 0.422 380 R N 0.244 120.751 120.500 0.013 0.000 2.066 380 R HA -0.183 4.152 4.340 -0.008 0.000 0.232 380 R C 1.859 178.217 176.300 0.097 0.000 1.131 380 R CA 1.731 57.877 56.100 0.077 0.000 0.955 380 R CB -1.841 28.502 30.300 0.072 0.000 0.851 380 R HN 0.505 nan 8.270 nan 0.000 0.432 381 Y N 0.673 120.993 120.300 0.034 0.000 2.128 381 Y HA -0.286 4.259 4.550 -0.008 0.000 0.284 381 Y C 2.598 178.552 175.900 0.091 0.000 1.154 381 Y CA 1.832 59.976 58.100 0.073 0.000 1.149 381 Y CB -0.642 37.897 38.460 0.133 0.000 0.976 381 Y HN 0.327 nan 8.280 nan 0.000 0.505 382 c N 0.145 118.883 118.600 0.230 0.000 2.435 382 c HA -0.114 4.451 4.570 -0.008 0.000 0.279 382 c C 2.793 176.959 174.090 0.126 0.000 1.321 382 c CA 0.873 57.335 56.329 0.221 0.000 1.752 382 c CB -1.436 41.184 42.510 0.183 0.000 1.959 382 c HN 0.615 nan 8.230 nan 0.000 0.500 383 L N 0.797 122.074 121.223 0.089 0.000 2.027 383 L HA -0.123 4.212 4.340 -0.008 0.000 0.206 383 L C 2.322 179.201 176.870 0.015 0.000 1.074 383 L CA 1.508 56.411 54.840 0.105 0.000 0.745 383 L CB -0.664 41.491 42.059 0.160 0.000 0.898 383 L HN 0.289 nan 8.230 nan 0.000 0.433 384 D N -0.763 119.599 120.400 -0.063 0.000 2.117 384 D HA -0.143 4.492 4.640 -0.008 0.000 0.197 384 D C 2.108 178.258 176.300 -0.251 0.000 0.987 384 D CA 1.726 55.645 54.000 -0.136 0.000 0.829 384 D CB -0.246 40.468 40.800 -0.143 0.000 0.961 384 D HN 0.285 nan 8.370 nan 0.000 0.460 385 T N -1.400 112.902 114.554 -0.420 0.000 2.901 385 T HA -0.027 4.318 4.350 -0.008 0.000 0.252 385 T C 1.405 175.646 174.700 -0.764 0.000 1.035 385 T CA 0.619 62.291 62.100 -0.714 0.000 1.142 385 T CB -0.159 68.072 68.868 -1.061 0.000 0.869 385 T HN 0.263 nan 8.240 nan 0.000 0.442 386 W N 0.292 121.570 121.300 -0.038 0.000 2.868 386 W HA 0.467 5.121 4.660 -0.010 0.000 0.320 386 W C 1.500 178.063 176.519 0.074 0.000 1.076 386 W CA -0.282 57.103 57.345 0.067 0.000 1.576 386 W CB 0.429 30.000 29.460 0.185 0.000 1.030 386 W HN 0.347 nan 8.180 nan 0.000 0.558 387 G N 1.774 110.689 108.800 0.192 0.000 2.198 387 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.260 387 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.260 387 G C -0.161 174.858 174.900 0.199 0.000 1.025 387 G CA 0.417 45.608 45.100 0.151 0.000 0.769 387 G HN 0.469 nan 8.290 nan 0.000 0.507 388 V N -3.787 116.273 119.914 0.243 0.000 2.715 388 V HA 0.850 4.965 4.120 -0.008 0.000 0.310 388 V C 0.203 176.423 176.094 0.210 0.000 1.054 388 V CA -1.714 60.712 62.300 0.210 0.000 0.928 388 V CB 2.112 34.032 31.823 0.162 0.000 1.007 388 V HN 0.546 nan 8.190 nan 0.000 0.437 389 W N 5.095 126.404 121.300 0.015 0.000 2.349 389 W HA 0.592 5.250 4.660 -0.004 0.000 0.309 389 W C -2.788 173.717 176.519 -0.024 0.000 1.083 389 W CA -2.273 55.073 57.345 0.002 0.000 1.224 389 W CB 1.930 31.388 29.460 -0.003 0.000 1.256 389 W HN 0.525 nan 8.180 nan 0.000 0.461 390 P HA 0.118 nan 4.420 nan 0.000 0.269 390 P C -0.789 176.345 177.300 -0.276 0.000 1.209 390 P CA 0.345 63.208 63.100 -0.396 0.000 0.776 390 P CB 0.545 31.983 31.700 -0.436 0.000 0.876 391 R N 3.494 123.941 120.500 -0.089 0.000 2.587 391 R HA 0.203 4.538 4.340 -0.008 0.000 0.283 391 R C -1.659 174.680 176.300 0.065 0.000 1.472 391 R CA -1.278 54.846 56.100 0.040 0.000 1.578 391 R CB 0.895 31.236 30.300 0.069 0.000 1.130 391 R HN 0.430 nan 8.270 nan 0.000 0.602 392 P HA -0.151 nan 4.420 nan 0.000 0.226 392 P C 0.270 177.606 177.300 0.061 0.000 1.153 392 P CA 1.091 64.202 63.100 0.018 0.000 0.777 392 P CB 0.349 32.032 31.700 -0.028 0.000 0.794 393 D N -1.686 118.773 120.400 0.099 0.000 2.289 393 D HA -0.155 4.480 4.640 -0.008 0.000 0.207 393 D C 1.998 178.379 176.300 0.135 0.000 0.966 393 D CA 0.120 54.180 54.000 0.101 0.000 0.868 393 D CB -1.371 39.492 40.800 0.106 0.000 0.943 393 D HN 0.268 nan 8.370 nan 0.000 0.514 394 W N 1.302 122.597 121.300 -0.009 0.000 2.333 394 W HA -0.220 4.438 4.660 -0.003 0.000 0.316 394 W C 1.769 178.275 176.519 -0.022 0.000 1.215 394 W CA 0.599 57.930 57.345 -0.023 0.000 1.278 394 W CB -0.400 29.043 29.460 -0.028 0.000 1.154 394 W HN 0.002 nan 8.180 nan 0.000 0.486 395 L N 0.826 121.972 121.223 -0.129 0.000 2.079 395 L HA -0.262 4.073 4.340 -0.008 0.000 0.210 395 L C 2.612 179.356 176.870 -0.210 0.000 1.081 395 L CA 1.596 56.339 54.840 -0.161 0.000 0.752 395 L CB -1.186 40.924 42.059 0.086 0.000 0.896 395 L HN 0.055 nan 8.230 nan 0.000 0.433 396 L N -1.428 119.717 121.223 -0.131 0.000 2.093 396 L HA -0.174 4.161 4.340 -0.008 0.000 0.208 396 L C 2.332 179.095 176.870 -0.178 0.000 1.085 396 L CA 2.219 57.007 54.840 -0.088 0.000 0.755 396 L CB -0.905 41.139 42.059 -0.024 0.000 0.904 396 L HN 0.282 nan 8.230 nan 0.000 0.435 397 T N -1.622 112.745 114.554 -0.311 0.000 2.674 397 T HA -0.191 4.154 4.350 -0.008 0.000 0.265 397 T C 2.040 176.392 174.700 -0.580 0.000 1.039 397 T CA 1.773 63.646 62.100 -0.378 0.000 1.150 397 T CB -0.453 68.222 68.868 -0.321 0.000 0.864 397 T HN 0.375 nan 8.240 nan 0.000 0.427 398 S N 0.102 115.122 115.700 -1.134 0.000 2.357 398 S HA 0.034 4.500 4.470 -0.008 0.000 0.221 398 S C 1.015 174.896 174.600 -1.199 0.000 1.031 398 S CA 0.806 58.188 58.200 -1.363 0.000 0.982 398 S CB -0.280 61.682 63.200 -2.064 0.000 0.853 398 S HN 0.440 nan 8.310 nan 0.000 0.458 399 F N 0.362 120.021 119.950 -0.484 0.000 2.647 399 F HA 0.295 4.818 4.527 -0.007 0.000 0.300 399 F C 0.044 175.634 175.800 -0.350 0.000 1.106 399 F CA -0.981 56.637 58.000 -0.638 0.000 1.313 399 F CB -0.216 38.149 39.000 -1.058 0.000 1.007 399 F HN 0.189 nan 8.300 nan 0.000 0.536 400 W N -0.755 120.469 121.300 -0.127 0.000 2.612 400 W HA -0.304 4.350 4.660 -0.010 0.000 0.266 400 W C 1.395 177.903 176.519 -0.018 0.000 1.034 400 W CA 0.436 57.742 57.345 -0.065 0.000 0.531 400 W CB -1.919 27.523 29.460 -0.030 0.000 2.052 400 W HN 0.465 nan 8.180 nan 0.000 1.427 401 G N 0.367 109.270 108.800 0.172 0.000 2.634 401 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.318 401 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.318 401 G C 1.157 176.124 174.900 0.111 0.000 1.207 401 G CA 2.539 47.712 45.100 0.121 0.000 0.987 401 G HN 1.300 nan 8.290 nan 0.000 0.547 402 G N -0.211 108.637 108.800 0.081 0.000 2.838 402 G HA2 0.307 4.262 3.960 -0.008 0.000 0.210 402 G HA3 0.307 4.262 3.960 -0.008 0.000 0.210 402 G C 0.546 175.494 174.900 0.080 0.000 1.153 402 G CA 1.238 46.366 45.100 0.047 0.000 0.778 402 G HN 0.733 nan 8.290 nan 0.000 0.539 403 D N 1.115 121.588 120.400 0.121 0.000 2.498 403 D HA 0.169 4.804 4.640 -0.008 0.000 0.229 403 D C 0.880 177.323 176.300 0.239 0.000 1.188 403 D CA -0.158 53.912 54.000 0.117 0.000 1.028 403 D CB -0.127 40.704 40.800 0.052 0.000 1.087 403 D HN 0.142 nan 8.370 nan 0.000 0.510 404 L N 2.787 124.153 121.223 0.238 0.000 2.965 404 L HA 0.296 4.631 4.340 -0.008 0.000 0.254 404 L C 2.144 179.170 176.870 0.258 0.000 1.220 404 L CA -0.376 54.678 54.840 0.357 0.000 1.023 404 L CB 0.248 42.482 42.059 0.291 0.000 1.355 404 L HN 0.049 nan 8.230 nan 0.000 0.545 405 R N 1.030 121.620 120.500 0.149 0.000 2.105 405 R HA -0.107 4.228 4.340 -0.008 0.000 0.239 405 R C 2.019 178.366 176.300 0.078 0.000 1.135 405 R CA 1.559 57.710 56.100 0.085 0.000 0.967 405 R CB -0.166 30.150 30.300 0.027 0.000 0.861 405 R HN 0.395 nan 8.270 nan 0.000 0.442 406 A N 0.422 123.277 122.820 0.059 0.000 2.275 406 A HA 0.365 4.680 4.320 -0.008 0.000 0.212 406 A C 0.708 178.402 177.584 0.184 0.000 1.201 406 A CA 0.127 52.178 52.037 0.023 0.000 0.843 406 A CB 0.146 19.040 19.000 -0.176 0.000 0.873 406 A HN 0.294 nan 8.150 nan 0.000 0.492 407 A N 0.189 123.210 122.820 0.335 0.000 2.264 407 A HA 0.719 5.034 4.320 -0.008 0.000 0.304 407 A C 0.383 178.046 177.584 0.131 0.000 1.100 407 A CA 0.269 52.492 52.037 0.311 0.000 0.839 407 A CB 0.468 19.668 19.000 0.333 0.000 1.121 407 A HN 1.109 nan 8.150 nan 0.000 0.496 408 S N -0.090 115.627 115.700 0.029 0.000 2.570 408 S HA 0.567 5.032 4.470 -0.008 0.000 0.270 408 S C -0.709 173.765 174.600 -0.210 0.000 1.149 408 S CA -0.832 57.342 58.200 -0.043 0.000 0.837 408 S CB 1.109 64.286 63.200 -0.037 0.000 1.124 408 S HN 0.981 nan 8.310 nan 0.000 0.465 409 N N -0.135 118.411 118.700 -0.257 0.000 2.727 409 N HA -0.126 4.609 4.740 -0.008 0.000 0.251 409 N C -1.202 173.814 175.510 -0.824 0.000 1.040 409 N CA 1.123 53.736 53.050 -0.727 0.000 0.712 409 N CB -1.698 35.958 38.487 -1.385 0.000 0.912 409 N HN 0.778 nan 8.380 nan 0.000 0.545 410 I N 0.162 120.563 120.570 -0.282 0.000 2.498 410 I HA 0.461 4.626 4.170 -0.008 0.000 0.290 410 I C 0.310 176.362 176.117 -0.108 0.000 1.032 410 I CA -0.740 60.360 61.300 -0.333 0.000 1.073 410 I CB 1.778 39.459 38.000 -0.531 0.000 1.251 410 I HN -0.062 nan 8.210 nan 0.000 0.426 411 I N 5.555 126.071 120.570 -0.091 0.000 2.339 411 I HA 0.310 4.475 4.170 -0.008 0.000 0.290 411 I C -0.976 174.981 176.117 -0.268 0.000 0.994 411 I CA -0.295 60.978 61.300 -0.045 0.000 1.191 411 I CB 0.926 38.941 38.000 0.025 0.000 1.343 411 I HN 0.344 nan 8.210 nan 0.000 0.458 412 F N 5.071 125.041 119.950 0.032 0.000 2.334 412 F HA 0.303 4.825 4.527 -0.009 0.000 0.367 412 F C 0.768 176.577 175.800 0.016 0.000 1.115 412 F CA -0.507 57.498 58.000 0.009 0.000 1.116 412 F CB 1.197 40.208 39.000 0.019 0.000 1.230 412 F HN 0.382 nan 8.300 nan 0.000 0.484 413 S N 3.579 119.360 115.700 0.135 0.000 2.578 413 S HA 0.668 5.133 4.470 -0.008 0.000 0.283 413 S C -0.582 174.088 174.600 0.117 0.000 1.195 413 S CA -0.701 57.557 58.200 0.097 0.000 1.050 413 S CB 1.693 64.916 63.200 0.038 0.000 1.012 413 S HN 0.551 nan 8.310 nan 0.000 0.511 414 N N -0.159 118.601 118.700 0.101 0.000 2.396 414 N HA 0.499 5.234 4.740 -0.008 0.000 0.275 414 N C -1.051 174.510 175.510 0.085 0.000 1.218 414 N CA -0.563 52.554 53.050 0.112 0.000 0.812 414 N CB 2.230 40.790 38.487 0.121 0.000 1.592 414 N HN 0.933 nan 8.380 nan 0.000 0.480 415 G N 0.181 109.038 108.800 0.095 0.000 2.415 415 G HA2 0.141 4.097 3.960 -0.008 0.000 0.327 415 G HA3 0.141 4.097 3.960 -0.008 0.000 0.327 415 G C 1.007 175.936 174.900 0.048 0.000 1.182 415 G CA -0.490 44.649 45.100 0.065 0.000 0.924 415 G HN 0.650 nan 8.290 nan 0.000 0.470 416 N N 2.288 121.001 118.700 0.022 0.000 2.364 416 N HA -0.111 4.624 4.740 -0.008 0.000 0.183 416 N C 1.492 176.988 175.510 -0.023 0.000 1.022 416 N CA 0.868 53.919 53.050 0.002 0.000 0.883 416 N CB -0.046 38.438 38.487 -0.005 0.000 0.965 416 N HN 0.484 nan 8.380 nan 0.000 0.438 417 L N -0.430 120.775 121.223 -0.030 0.000 2.446 417 L HA 0.117 4.452 4.340 -0.008 0.000 0.219 417 L C 0.347 177.174 176.870 -0.072 0.000 1.116 417 L CA -0.013 54.784 54.840 -0.071 0.000 0.844 417 L CB -0.424 41.578 42.059 -0.094 0.000 0.970 417 L HN -0.013 nan 8.230 nan 0.000 0.457 418 D N 1.456 121.851 120.400 -0.009 0.000 2.339 418 D HA 0.065 4.700 4.640 -0.008 0.000 0.256 418 D C -1.371 174.909 176.300 -0.034 0.000 1.214 418 D CA -2.133 51.892 54.000 0.043 0.000 0.877 418 D CB 1.342 42.266 40.800 0.206 0.000 1.111 418 D HN -0.086 nan 8.370 nan 0.000 0.478 419 P HA -0.096 nan 4.420 nan 0.000 0.225 419 P C 1.029 178.116 177.300 -0.355 0.000 1.148 419 P CA 0.866 63.650 63.100 -0.527 0.000 0.779 419 P CB 0.031 31.014 31.700 -1.194 0.000 0.780 420 W N 0.445 121.782 121.300 0.062 0.000 2.584 420 W HA 0.179 4.834 4.660 -0.009 0.000 0.264 420 W C 2.598 179.204 176.519 0.145 0.000 1.264 420 W CA 0.504 57.961 57.345 0.186 0.000 1.306 420 W CB -0.776 28.823 29.460 0.231 0.000 1.110 420 W HN -0.061 nan 8.180 nan 0.000 0.606 421 A N 0.658 123.648 122.820 0.282 0.000 1.917 421 A HA -0.174 4.142 4.320 -0.008 0.000 0.219 421 A C 2.212 179.882 177.584 0.143 0.000 1.182 421 A CA 1.967 54.117 52.037 0.187 0.000 0.633 421 A CB -1.499 17.569 19.000 0.113 0.000 0.819 421 A HN 0.310 nan 8.150 nan 0.000 0.448 422 G N -1.412 107.447 108.800 0.098 0.000 2.708 422 G HA2 0.203 4.159 3.960 -0.008 0.000 0.210 422 G HA3 0.203 4.159 3.960 -0.008 0.000 0.210 422 G C 0.972 175.957 174.900 0.141 0.000 1.141 422 G CA 1.018 46.166 45.100 0.081 0.000 0.788 422 G HN 0.864 nan 8.290 nan 0.000 0.531 423 G N -0.894 108.037 108.800 0.219 0.000 3.377 423 G HA2 0.511 4.466 3.960 -0.008 0.000 0.257 423 G HA3 0.511 4.466 3.960 -0.008 0.000 0.257 423 G C 0.531 175.560 174.900 0.215 0.000 1.038 423 G CA 0.501 45.767 45.100 0.277 0.000 0.809 423 G HN 0.572 nan 8.290 nan 0.000 0.526 424 G N -0.098 108.794 108.800 0.154 0.000 3.075 424 G HA2 0.508 4.463 3.960 -0.008 0.000 0.253 424 G HA3 0.508 4.463 3.960 -0.008 0.000 0.253 424 G C -0.683 174.200 174.900 -0.027 0.000 1.353 424 G CA -0.835 44.306 45.100 0.069 0.000 1.051 424 G HN -0.027 nan 8.290 nan 0.000 0.553 425 I N 1.029 121.499 120.570 -0.166 0.000 2.396 425 I HA 0.291 4.456 4.170 -0.008 0.000 0.289 425 I C 0.952 177.041 176.117 -0.046 0.000 1.056 425 I CA 0.123 61.287 61.300 -0.228 0.000 1.365 425 I CB 1.119 38.718 38.000 -0.669 0.000 1.407 425 I HN 0.571 nan 8.210 nan 0.000 0.509 426 R N 5.426 125.920 120.500 -0.011 0.000 2.476 426 R HA 0.234 4.569 4.340 -0.008 0.000 0.276 426 R C -0.057 176.265 176.300 0.037 0.000 0.941 426 R CA -0.137 55.981 56.100 0.030 0.000 1.088 426 R CB 0.821 31.142 30.300 0.034 0.000 1.216 426 R HN 0.598 nan 8.270 nan 0.000 0.533 427 R N 0.239 120.758 120.500 0.031 0.000 2.837 427 R HA 0.363 4.698 4.340 -0.008 0.000 0.271 427 R C -0.943 175.394 176.300 0.060 0.000 0.993 427 R CA -1.146 54.979 56.100 0.041 0.000 0.931 427 R CB 0.581 30.900 30.300 0.031 0.000 1.206 427 R HN -0.223 nan 8.270 nan 0.000 0.474 428 N N 1.197 119.937 118.700 0.067 0.000 2.468 428 N HA 0.071 4.806 4.740 -0.008 0.000 0.265 428 N C 0.461 176.017 175.510 0.077 0.000 1.199 428 N CA 0.015 53.116 53.050 0.086 0.000 0.928 428 N CB 0.667 39.199 38.487 0.075 0.000 1.059 428 N HN 0.551 nan 8.380 nan 0.000 0.467 429 L N 0.096 121.377 121.223 0.098 0.000 2.463 429 L HA 0.141 4.476 4.340 -0.008 0.000 0.219 429 L C 0.654 177.574 176.870 0.084 0.000 1.088 429 L CA 0.330 55.221 54.840 0.085 0.000 0.849 429 L CB -0.126 41.993 42.059 0.101 0.000 1.012 429 L HN 0.658 nan 8.230 nan 0.000 0.468 430 S N -2.756 113.000 115.700 0.094 0.000 2.683 430 S HA 0.469 4.934 4.470 -0.008 0.000 0.269 430 S C 0.454 175.106 174.600 0.088 0.000 1.165 430 S CA -0.184 58.065 58.200 0.082 0.000 0.840 430 S CB 1.182 64.433 63.200 0.085 0.000 1.169 430 S HN -0.094 nan 8.310 nan 0.000 0.490 431 A N 1.501 124.368 122.820 0.079 0.000 1.883 431 A HA -0.001 4.314 4.320 -0.008 0.000 0.217 431 A C 2.189 179.841 177.584 0.112 0.000 1.186 431 A CA 2.708 54.794 52.037 0.082 0.000 0.624 431 A CB -1.414 17.629 19.000 0.071 0.000 0.822 431 A HN 1.739 nan 8.150 nan 0.000 0.444 432 S N -1.960 113.817 115.700 0.127 0.000 2.524 432 S HA 0.297 4.762 4.470 -0.008 0.000 0.215 432 S C 0.129 174.836 174.600 0.178 0.000 0.986 432 S CA 0.233 58.540 58.200 0.177 0.000 0.911 432 S CB 0.207 63.494 63.200 0.144 0.000 0.805 432 S HN 0.157 nan 8.310 nan 0.000 0.501 433 V N 4.134 124.144 119.914 0.160 0.000 2.239 433 V HA 0.442 4.557 4.120 -0.008 0.000 0.267 433 V C -0.694 175.533 176.094 0.222 0.000 1.056 433 V CA -0.641 61.781 62.300 0.203 0.000 0.830 433 V CB 0.354 32.317 31.823 0.233 0.000 1.090 433 V HN 0.413 nan 8.190 nan 0.000 0.459 434 I N 3.272 123.973 120.570 0.217 0.000 2.437 434 I HA 0.677 4.842 4.170 -0.008 0.000 0.298 434 I C 0.565 176.810 176.117 0.214 0.000 0.984 434 I CA -0.448 60.958 61.300 0.178 0.000 1.214 434 I CB 1.788 39.865 38.000 0.129 0.000 1.365 434 I HN 0.534 nan 8.210 nan 0.000 0.469 435 A N 6.372 129.291 122.820 0.166 0.000 2.304 435 A HA 0.726 5.041 4.320 -0.008 0.000 0.323 435 A C -0.603 177.040 177.584 0.099 0.000 1.195 435 A CA -0.465 51.666 52.037 0.157 0.000 0.826 435 A CB 1.029 20.100 19.000 0.118 0.000 1.184 435 A HN 0.439 nan 8.150 nan 0.000 0.496 436 V N 1.994 121.962 119.914 0.089 0.000 2.495 436 V HA 0.544 4.659 4.120 -0.008 0.000 0.298 436 V C 0.117 176.241 176.094 0.051 0.000 1.031 436 V CA -0.370 61.959 62.300 0.050 0.000 0.871 436 V CB 1.825 33.661 31.823 0.023 0.000 0.988 436 V HN 0.901 nan 8.190 nan 0.000 0.432 437 T N 5.921 120.497 114.554 0.036 0.000 2.779 437 T HA 0.646 4.991 4.350 -0.008 0.000 0.280 437 T C -0.317 174.395 174.700 0.020 0.000 0.987 437 T CA -0.089 62.031 62.100 0.034 0.000 0.966 437 T CB 0.756 69.643 68.868 0.032 0.000 0.933 437 T HN 0.418 nan 8.240 nan 0.000 0.442 438 I N 4.068 124.651 120.570 0.023 0.000 2.328 438 I HA 0.239 4.404 4.170 -0.008 0.000 0.287 438 I C 0.271 176.396 176.117 0.014 0.000 1.012 438 I CA -0.858 60.450 61.300 0.014 0.000 1.195 438 I CB 1.139 39.148 38.000 0.015 0.000 1.350 438 I HN 0.290 nan 8.210 nan 0.000 0.464 439 Q N 4.969 124.773 119.800 0.007 0.000 2.296 439 Q HA 0.267 4.602 4.340 -0.008 0.000 0.262 439 Q C 1.115 177.115 176.000 0.001 0.000 0.981 439 Q CA 0.385 56.189 55.803 0.002 0.000 0.905 439 Q CB 1.292 30.030 28.738 -0.000 0.000 1.186 439 Q HN 1.017 nan 8.270 nan 0.000 0.399 440 G N 2.243 111.039 108.800 -0.007 0.000 2.176 440 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.253 440 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.253 440 G C 0.456 175.355 174.900 -0.001 0.000 0.979 440 G CA -0.169 44.924 45.100 -0.011 0.000 0.641 440 G HN 0.819 nan 8.290 nan 0.000 0.530 441 G N -0.200 108.609 108.800 0.014 0.000 2.338 441 G HA2 0.806 4.761 3.960 -0.008 0.000 0.298 441 G HA3 0.806 4.761 3.960 -0.008 0.000 0.298 441 G C 0.513 175.432 174.900 0.032 0.000 1.140 441 G CA 0.747 45.872 45.100 0.042 0.000 0.860 441 G HN 1.229 nan 8.290 nan 0.000 0.470 442 A N 1.924 124.769 122.820 0.041 0.000 3.699 442 A HA 0.533 4.848 4.320 -0.008 0.000 0.167 442 A C 0.274 177.924 177.584 0.111 0.000 1.780 442 A CA -0.303 51.722 52.037 -0.019 0.000 1.483 442 A CB -0.361 18.481 19.000 -0.264 0.000 1.720 442 A HN 0.711 nan 8.150 nan 0.000 0.671 443 H N 0.501 119.551 119.070 -0.033 0.000 3.004 443 H HA 0.364 4.915 4.556 -0.009 0.000 0.267 443 H C 0.023 175.225 175.328 -0.210 0.000 1.165 443 H CA 0.807 56.840 56.048 -0.026 0.000 1.450 443 H CB -1.029 28.721 29.762 -0.021 0.000 1.488 443 H HN 0.840 nan 8.280 nan 0.000 0.478 444 H N 1.762 120.866 119.070 0.057 0.000 2.604 444 H HA -0.236 4.315 4.556 -0.008 0.000 0.321 444 H C 0.678 176.062 175.328 0.093 0.000 1.132 444 H CA 0.677 56.742 56.048 0.028 0.000 1.129 444 H CB -1.900 27.819 29.762 -0.072 0.000 1.526 444 H HN 0.550 nan 8.280 nan 0.000 0.415 445 L N 1.004 122.319 121.223 0.153 0.000 2.042 445 L HA -0.186 4.149 4.340 -0.008 0.000 0.210 445 L C 2.221 179.103 176.870 0.019 0.000 1.076 445 L CA 2.405 57.300 54.840 0.092 0.000 0.749 445 L CB -0.602 41.536 42.059 0.132 0.000 0.893 445 L HN 0.746 nan 8.230 nan 0.000 0.432 446 D N -0.375 120.019 120.400 -0.009 0.000 2.203 446 D HA -0.302 4.333 4.640 -0.008 0.000 0.199 446 D C 2.085 178.273 176.300 -0.186 0.000 0.997 446 D CA 1.945 55.847 54.000 -0.163 0.000 0.863 446 D CB -0.797 39.890 40.800 -0.188 0.000 0.928 446 D HN 0.491 nan 8.370 nan 0.000 0.458 447 L N -0.388 120.870 121.223 0.058 0.000 2.291 447 L HA 0.017 4.352 4.340 -0.008 0.000 0.214 447 L C 1.565 178.552 176.870 0.195 0.000 1.120 447 L CA 0.260 55.226 54.840 0.210 0.000 0.799 447 L CB -0.189 42.002 42.059 0.219 0.000 0.925 447 L HN -0.122 nan 8.230 nan 0.000 0.446 448 R N 0.511 121.063 120.500 0.087 0.000 2.679 448 R HA 0.344 4.679 4.340 -0.008 0.000 0.269 448 R C 0.352 176.711 176.300 0.099 0.000 1.076 448 R CA -0.189 55.936 56.100 0.041 0.000 1.160 448 R CB 0.434 30.704 30.300 -0.051 0.000 1.054 448 R HN 0.045 nan 8.270 nan 0.000 0.507 449 A N 1.638 124.505 122.820 0.079 0.000 2.483 449 A HA 0.066 4.381 4.320 -0.008 0.000 0.238 449 A C 0.046 177.664 177.584 0.058 0.000 1.070 449 A CA -0.073 52.011 52.037 0.079 0.000 0.770 449 A CB 0.269 19.287 19.000 0.030 0.000 1.008 449 A HN 0.687 nan 8.150 nan 0.000 0.497 450 S N 1.867 117.603 115.700 0.059 0.000 2.563 450 S HA 0.129 4.594 4.470 -0.008 0.000 0.294 450 S C 0.068 174.656 174.600 -0.019 0.000 1.279 450 S CA 0.328 58.546 58.200 0.031 0.000 1.069 450 S CB -0.267 62.948 63.200 0.025 0.000 0.828 450 S HN 0.744 nan 8.310 nan 0.000 0.497 451 H N 3.475 122.461 119.070 -0.140 0.000 2.717 451 H HA 0.292 4.843 4.556 -0.008 0.000 0.366 451 H C -2.328 172.915 175.328 -0.141 0.000 1.132 451 H CA -2.091 53.799 56.048 -0.265 0.000 1.180 451 H CB 1.998 31.336 29.762 -0.706 0.000 1.678 451 H HN 0.269 nan 8.280 nan 0.000 0.537 452 P HA -0.134 nan 4.420 nan 0.000 0.218 452 P C 0.703 178.061 177.300 0.097 0.000 1.146 452 P CA 1.112 64.147 63.100 -0.109 0.000 0.813 452 P CB 0.455 32.036 31.700 -0.198 0.000 0.778 453 E N -0.838 119.580 120.200 0.362 0.000 2.489 453 E HA 0.008 4.353 4.350 -0.008 0.000 0.193 453 E C -0.010 176.740 176.600 0.251 0.000 1.057 453 E CA 0.285 56.870 56.400 0.308 0.000 0.866 453 E CB -0.477 29.434 29.700 0.352 0.000 0.916 453 E HN 0.353 nan 8.360 nan 0.000 0.500 454 D N 3.269 123.811 120.400 0.237 0.000 2.525 454 D HA 0.011 4.646 4.640 -0.008 0.000 0.235 454 D C -1.974 174.385 176.300 0.099 0.000 1.137 454 D CA -0.680 53.424 54.000 0.174 0.000 0.868 454 D CB 0.494 41.372 40.800 0.130 0.000 1.180 454 D HN 0.028 nan 8.370 nan 0.000 0.465 455 P HA 0.078 nan 4.420 nan 0.000 0.271 455 P C 0.212 177.530 177.300 0.029 0.000 1.216 455 P CA -0.389 62.737 63.100 0.043 0.000 0.776 455 P CB 1.009 32.727 31.700 0.030 0.000 0.881 456 A N 2.983 125.815 122.820 0.020 0.000 1.971 456 A HA -0.256 4.059 4.320 -0.008 0.000 0.222 456 A C 2.521 180.107 177.584 0.003 0.000 1.182 456 A CA 2.518 54.562 52.037 0.011 0.000 0.649 456 A CB -1.582 17.422 19.000 0.008 0.000 0.818 456 A HN 0.603 nan 8.150 nan 0.000 0.458 457 S N -1.375 114.327 115.700 0.003 0.000 2.383 457 S HA -0.122 4.343 4.470 -0.008 0.000 0.229 457 S C 1.885 176.477 174.600 -0.013 0.000 1.030 457 S CA 1.512 59.711 58.200 -0.003 0.000 1.002 457 S CB -0.449 62.752 63.200 0.001 0.000 0.829 457 S HN 0.445 nan 8.310 nan 0.000 0.467 458 V N 1.184 121.092 119.914 -0.010 0.000 2.453 458 V HA -0.068 4.047 4.120 -0.008 0.000 0.247 458 V C 2.213 178.272 176.094 -0.058 0.000 1.048 458 V CA 1.749 64.029 62.300 -0.034 0.000 1.049 458 V CB -0.287 31.529 31.823 -0.012 0.000 0.672 458 V HN 0.452 nan 8.190 nan 0.000 0.457 459 V N -0.011 119.886 119.914 -0.028 0.000 2.287 459 V HA -0.253 3.862 4.120 -0.008 0.000 0.248 459 V C 2.635 178.709 176.094 -0.034 0.000 1.053 459 V CA 2.406 64.690 62.300 -0.026 0.000 1.027 459 V CB -1.069 30.751 31.823 -0.004 0.000 0.646 459 V HN 0.640 nan 8.190 nan 0.000 0.447 460 E N -0.119 120.065 120.200 -0.027 0.000 2.051 460 E HA -0.199 4.146 4.350 -0.008 0.000 0.192 460 E C 2.405 178.982 176.600 -0.039 0.000 0.991 460 E CA 1.238 57.623 56.400 -0.024 0.000 0.799 460 E CB -1.028 28.662 29.700 -0.016 0.000 0.748 460 E HN 0.790 nan 8.360 nan 0.000 0.449 461 A N 0.904 123.691 122.820 -0.055 0.000 1.902 461 A HA -0.210 4.105 4.320 -0.008 0.000 0.217 461 A C 2.229 179.740 177.584 -0.122 0.000 1.181 461 A CA 1.826 53.818 52.037 -0.075 0.000 0.623 461 A CB -0.520 18.435 19.000 -0.075 0.000 0.818 461 A HN 0.271 nan 8.150 nan 0.000 0.443 462 R N -0.609 119.781 120.500 -0.184 0.000 2.075 462 R HA -0.098 4.237 4.340 -0.008 0.000 0.232 462 R C 2.399 178.691 176.300 -0.013 0.000 1.126 462 R CA 1.559 57.495 56.100 -0.272 0.000 0.963 462 R CB -0.217 29.866 30.300 -0.361 0.000 0.858 462 R HN 0.400 nan 8.270 nan 0.000 0.435 463 K N 0.515 120.911 120.400 -0.006 0.000 2.148 463 K HA -0.071 4.244 4.320 -0.008 0.000 0.204 463 K C 1.928 178.526 176.600 -0.004 0.000 1.050 463 K CA 0.841 57.139 56.287 0.018 0.000 0.942 463 K CB -0.522 31.980 32.500 0.004 0.000 0.724 463 K HN 0.130 nan 8.250 nan 0.000 0.446 464 L N 1.358 122.564 121.223 -0.027 0.000 2.109 464 L HA 0.019 4.354 4.340 -0.008 0.000 0.207 464 L C 1.989 178.813 176.870 -0.076 0.000 1.086 464 L CA 1.847 56.658 54.840 -0.048 0.000 0.760 464 L CB -0.392 41.641 42.059 -0.043 0.000 0.910 464 L HN 0.261 nan 8.230 nan 0.000 0.437 465 E N -0.483 119.689 120.200 -0.046 0.000 2.072 465 E HA -0.133 4.212 4.350 -0.008 0.000 0.190 465 E C 2.223 178.803 176.600 -0.033 0.000 0.982 465 E CA 1.064 57.437 56.400 -0.045 0.000 0.803 465 E CB -0.303 29.446 29.700 0.082 0.000 0.755 465 E HN 0.607 nan 8.360 nan 0.000 0.453 466 A N 0.874 123.747 122.820 0.087 0.000 1.883 466 A HA -0.216 4.099 4.320 -0.008 0.000 0.217 466 A C 2.378 179.939 177.584 -0.038 0.000 1.186 466 A CA 2.110 54.188 52.037 0.068 0.000 0.624 466 A CB -1.049 18.021 19.000 0.117 0.000 0.822 466 A HN 0.215 nan 8.150 nan 0.000 0.444 467 T N 0.480 114.994 114.554 -0.066 0.000 2.674 467 T HA -0.116 4.229 4.350 -0.008 0.000 0.265 467 T C 1.843 176.425 174.700 -0.196 0.000 1.039 467 T CA 1.611 63.653 62.100 -0.096 0.000 1.150 467 T CB -0.482 68.341 68.868 -0.075 0.000 0.864 467 T HN 0.417 nan 8.240 nan 0.000 0.427 468 I N 0.551 120.932 120.570 -0.316 0.000 2.208 468 I HA -0.141 4.024 4.170 -0.008 0.000 0.245 468 I C 2.323 177.841 176.117 -0.998 0.000 1.097 468 I CA 1.337 62.269 61.300 -0.613 0.000 1.363 468 I CB -0.464 37.154 38.000 -0.638 0.000 1.051 468 I HN 0.194 nan 8.210 nan 0.000 0.413 469 I N 0.751 120.862 120.570 -0.765 0.000 2.226 469 I HA -0.220 3.945 4.170 -0.008 0.000 0.245 469 I C 2.685 178.717 176.117 -0.141 0.000 1.100 469 I CA 1.636 62.629 61.300 -0.512 0.000 1.374 469 I CB -0.821 37.031 38.000 -0.247 0.000 1.057 469 I HN 0.267 nan 8.210 nan 0.000 0.413 470 G N 0.309 109.051 108.800 -0.097 0.000 2.440 470 G HA2 -0.337 3.618 3.960 -0.008 0.000 0.218 470 G HA3 -0.337 3.618 3.960 -0.008 0.000 0.218 470 G C 1.710 176.608 174.900 -0.003 0.000 1.154 470 G CA 1.300 46.399 45.100 -0.001 0.000 0.767 470 G HN 0.481 nan 8.290 nan 0.000 0.552 471 E N 0.590 120.739 120.200 -0.086 0.000 2.077 471 E HA -0.135 4.210 4.350 -0.008 0.000 0.193 471 E C 2.105 178.770 176.600 0.109 0.000 0.989 471 E CA 1.399 57.784 56.400 -0.026 0.000 0.800 471 E CB -0.855 28.796 29.700 -0.083 0.000 0.746 471 E HN 0.567 nan 8.360 nan 0.000 0.452 472 W N 0.506 121.815 121.300 0.015 0.000 2.333 472 W HA -0.112 4.543 4.660 -0.007 0.000 0.316 472 W C 2.415 178.949 176.519 0.025 0.000 1.215 472 W CA 1.079 58.428 57.345 0.005 0.000 1.278 472 W CB -1.292 28.153 29.460 -0.025 0.000 1.154 472 W HN 0.242 nan 8.180 nan 0.000 0.486 473 V N 1.380 121.462 119.914 0.280 0.000 2.252 473 V HA -0.352 3.763 4.120 -0.008 0.000 0.249 473 V C 2.753 178.928 176.094 0.135 0.000 1.056 473 V CA 3.704 66.123 62.300 0.199 0.000 1.022 473 V CB -1.724 30.221 31.823 0.204 0.000 0.641 473 V HN 0.278 nan 8.190 nan 0.000 0.445 474 K N -0.061 120.407 120.400 0.113 0.000 2.057 474 K HA -0.055 4.261 4.320 -0.008 0.000 0.207 474 K C 2.229 178.878 176.600 0.081 0.000 1.049 474 K CA 1.907 58.241 56.287 0.080 0.000 0.931 474 K CB -1.233 31.303 32.500 0.059 0.000 0.714 474 K HN 0.621 nan 8.250 nan 0.000 0.440 475 A N 0.858 123.741 122.820 0.105 0.000 1.930 475 A HA 0.311 4.626 4.320 -0.008 0.000 0.217 475 A C 2.754 180.386 177.584 0.080 0.000 1.175 475 A CA 1.912 54.006 52.037 0.095 0.000 0.627 475 A CB -0.674 18.402 19.000 0.126 0.000 0.815 475 A HN 0.873 nan 8.150 nan 0.000 0.443 476 A N -0.763 122.112 122.820 0.092 0.000 1.968 476 A HA -0.059 4.256 4.320 -0.008 0.000 0.217 476 A C 2.256 179.875 177.584 0.059 0.000 1.169 476 A CA 1.085 53.163 52.037 0.068 0.000 0.638 476 A CB -0.350 18.694 19.000 0.073 0.000 0.812 476 A HN 0.389 nan 8.150 nan 0.000 0.446 477 R N -0.767 119.772 120.500 0.064 0.000 2.057 477 R HA -0.116 4.219 4.340 -0.008 0.000 0.229 477 R C 2.762 179.086 176.300 0.041 0.000 1.136 477 R CA 1.732 57.862 56.100 0.051 0.000 0.952 477 R CB -0.824 29.506 30.300 0.051 0.000 0.848 477 R HN 0.558 nan 8.270 nan 0.000 0.430 478 R N 1.178 121.702 120.500 0.041 0.000 2.091 478 R HA -0.119 4.216 4.340 -0.008 0.000 0.238 478 R C 1.570 177.888 176.300 0.031 0.000 1.136 478 R CA 2.121 58.241 56.100 0.034 0.000 0.959 478 R CB -1.454 28.867 30.300 0.035 0.000 0.856 478 R HN 0.587 nan 8.270 nan 0.000 0.437 479 E N 0.000 120.221 120.200 0.035 0.000 2.725 479 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 479 E CA 0.000 56.418 56.400 0.030 0.000 0.976 479 E CB 0.000 29.719 29.700 0.031 0.000 0.812 479 E HN 0.000 nan 8.360 nan 0.000 0.440