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 2vpm_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMSSLQRASV SFNKPGHIPF GAVQGYAPGG VPAYSNKHDH YFSGERNIED DATA SEQUENCE NIFFGFKYQC VEFARRWLLV RKGLLLPDVN WACHIFQLKE VRDAATTESF DATA SEQUENCE AVLQVRNGTT TKPEADALLV YPSTDANPVG HVGTITEVGD DYVCVADQNY DATA SEQUENCE RFHKWESSCA YKLKLDHRDG IWTIIDDIDA DEIEIPLGWL TFPGRANRPE DATA SEQUENCE GAPPVALHPS LHFKEPPKPY LLRRNFLPTE SKANWLDMNN PAERLFVEEF DATA SEQUENCE GMXXXXXXXX XXVVSYYESN HEFHLRCVAY GTQLHAIFME ATAQVIESDE DATA SEQUENCE KLRLFAIPEE FWPRIRHSWK YQQTYISGRF DFAFNNETGE VKCFEYNADS DATA SEQUENCE ASTLLECGLI QQKWAESVGL DKQDTRGSGF AVERNLKMAW ANSGATGRVH DATA SEQUENCE FCVDEEREEQ YTALYCMQAA EAVGLEGKLC ILFDEFRFDD NGHVVDSDGV DATA SEQUENCE RVRNVWKTWM WESAITDYYA AREERGENWK PSPKDKVRLC DLLLGDDWEI DATA SEQUENCE LYFEPMWKVI PSNKAILPMI YHNHPEHPAI LKAEYELTDE LRKHGYAKKP DATA SEQUENCE IVXXXXXXXX XXXXXXXXXX XXXXXXXXXN MIYQQLFELK KQDDYYAIIG DATA SEQUENCE GWMIGDAFSG TGIREDKSVI TGVDSPFAAV RIKTDKL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.011 0.000 0.993 0 H CA 0.000 56.054 56.048 0.010 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 1.116 120.447 119.600 -0.448 0.000 2.245 1 M HA 0.353 4.838 4.480 0.010 0.000 0.330 1 M C -0.002 176.182 176.300 -0.194 0.000 1.098 1 M CA 0.495 55.630 55.300 -0.275 0.000 1.172 1 M CB 0.764 33.169 32.600 -0.325 0.000 1.467 1 M HN 0.417 nan 8.290 nan 0.000 0.454 2 S N -0.566 115.075 115.700 -0.097 0.000 2.548 2 S HA 0.362 4.837 4.470 0.010 0.000 0.276 2 S C 0.501 175.079 174.600 -0.038 0.000 1.129 2 S CA -0.543 57.622 58.200 -0.059 0.000 0.931 2 S CB 1.457 64.642 63.200 -0.026 0.000 1.068 2 S HN 0.789 nan 8.310 nan 0.000 0.480 3 S N 4.119 119.803 115.700 -0.027 0.000 2.470 3 S HA 0.215 4.691 4.470 0.010 0.000 0.225 3 S C 0.703 175.301 174.600 -0.003 0.000 1.006 3 S CA -0.026 58.163 58.200 -0.019 0.000 0.934 3 S CB -0.583 62.608 63.200 -0.016 0.000 0.778 3 S HN 0.670 nan 8.310 nan 0.000 0.517 4 L N 1.899 123.130 121.223 0.015 0.000 2.513 4 L HA 0.125 4.471 4.340 0.010 0.000 0.272 4 L C 1.593 178.481 176.870 0.030 0.000 1.187 4 L CA 0.082 54.942 54.840 0.033 0.000 0.895 4 L CB 0.482 42.584 42.059 0.071 0.000 1.147 4 L HN 0.390 nan 8.230 nan 0.000 0.483 5 Q N 2.553 122.370 119.800 0.028 0.000 2.388 5 Q HA 0.137 4.483 4.340 0.010 0.000 0.204 5 Q C 0.291 176.325 176.000 0.057 0.000 0.946 5 Q CA 0.117 55.936 55.803 0.026 0.000 0.880 5 Q CB 0.565 29.305 28.738 0.003 0.000 0.997 5 Q HN 0.535 nan 8.270 nan 0.000 0.552 6 R N 0.645 121.199 120.500 0.090 0.000 2.438 6 R HA 0.400 4.746 4.340 0.010 0.000 0.287 6 R C -0.614 175.821 176.300 0.225 0.000 1.077 6 R CA -0.157 56.035 56.100 0.154 0.000 1.034 6 R CB 1.016 31.442 30.300 0.210 0.000 0.993 6 R HN 0.188 nan 8.270 nan 0.000 0.459 7 A N 2.151 125.062 122.820 0.152 0.000 2.462 7 A HA 0.121 4.447 4.320 0.010 0.000 0.243 7 A C 0.208 177.856 177.584 0.107 0.000 1.076 7 A CA -0.370 51.735 52.037 0.114 0.000 0.773 7 A CB 0.257 19.285 19.000 0.047 0.000 1.010 7 A HN 0.808 nan 8.150 nan 0.000 0.493 8 S N 1.454 117.200 115.700 0.076 0.000 2.533 8 S HA 0.398 4.874 4.470 0.010 0.000 0.282 8 S C 0.242 174.728 174.600 -0.190 0.000 1.304 8 S CA -0.113 58.033 58.200 -0.089 0.000 1.063 8 S CB 0.224 63.412 63.200 -0.020 0.000 0.881 8 S HN 1.770 nan 8.310 nan 0.000 0.493 9 V N 0.278 119.990 119.914 -0.335 0.000 2.966 9 V HA 0.991 5.117 4.120 0.010 0.000 0.317 9 V C 0.057 175.983 176.094 -0.281 0.000 1.070 9 V CA -0.223 61.916 62.300 -0.268 0.000 1.008 9 V CB 1.197 32.855 31.823 -0.276 0.000 1.070 9 V HN 1.301 nan 8.190 nan 0.000 0.457 10 S N 1.084 116.620 115.700 -0.273 0.000 2.615 10 S HA 0.582 5.058 4.470 0.010 0.000 0.268 10 S C -0.556 173.886 174.600 -0.263 0.000 1.146 10 S CA -0.427 57.607 58.200 -0.277 0.000 0.818 10 S CB 1.260 64.364 63.200 -0.160 0.000 1.111 10 S HN 0.590 nan 8.310 nan 0.000 0.465 11 F N 1.652 121.544 119.950 -0.097 0.000 2.754 11 F HA 0.403 4.936 4.527 0.009 0.000 0.297 11 F C 0.900 176.660 175.800 -0.067 0.000 1.122 11 F CA -0.264 57.674 58.000 -0.103 0.000 1.400 11 F CB -0.108 38.843 39.000 -0.081 0.000 1.117 11 F HN 0.461 nan 8.300 nan 0.000 0.587 12 N N 2.214 120.986 118.700 0.120 0.000 2.508 12 N HA 0.031 4.777 4.740 0.010 0.000 0.253 12 N C 0.118 175.635 175.510 0.012 0.000 1.145 12 N CA 0.102 53.193 53.050 0.069 0.000 0.973 12 N CB 0.369 38.895 38.487 0.066 0.000 1.305 12 N HN -0.059 nan 8.380 nan 0.000 0.506 13 K N 1.651 122.021 120.400 -0.050 0.000 2.107 13 K HA 0.409 4.735 4.320 0.010 0.000 0.251 13 K C -2.145 174.464 176.600 0.014 0.000 1.012 13 K CA -1.547 54.679 56.287 -0.102 0.000 0.920 13 K CB 0.150 32.451 32.500 -0.332 0.000 1.033 13 K HN 0.218 nan 8.250 nan 0.000 0.478 14 P HA 0.171 nan 4.420 nan 0.000 0.279 14 P C 0.169 177.610 177.300 0.236 0.000 1.239 14 P CA -0.012 63.157 63.100 0.115 0.000 0.789 14 P CB 0.596 32.340 31.700 0.074 0.000 0.933 15 G N 1.023 109.977 108.800 0.257 0.000 2.160 15 G HA2 -0.190 3.776 3.960 0.010 0.000 0.244 15 G HA3 -0.190 3.776 3.960 0.010 0.000 0.244 15 G C -0.416 174.734 174.900 0.416 0.000 1.022 15 G CA -0.150 45.136 45.100 0.309 0.000 0.741 15 G HN 0.706 nan 8.290 nan 0.000 0.508 16 H N -0.551 118.625 119.070 0.176 0.000 2.934 16 H HA 0.535 5.097 4.556 0.010 0.000 0.340 16 H C 0.684 176.098 175.328 0.143 0.000 1.008 16 H CA -0.339 55.826 56.048 0.196 0.000 1.317 16 H CB 0.958 30.787 29.762 0.110 0.000 1.670 16 H HN 0.557 nan 8.280 nan 0.000 0.516 17 I N 0.905 121.610 120.570 0.225 0.000 2.713 17 I HA 0.592 4.767 4.170 0.010 0.000 0.300 17 I C -2.225 173.976 176.117 0.141 0.000 1.009 17 I CA -2.270 59.115 61.300 0.142 0.000 1.305 17 I CB 1.462 39.505 38.000 0.071 0.000 1.430 17 I HN 0.278 nan 8.210 nan 0.000 0.546 18 P HA 0.033 nan 4.420 nan 0.000 0.272 18 P C -0.545 176.836 177.300 0.135 0.000 1.230 18 P CA -0.050 63.123 63.100 0.122 0.000 0.788 18 P CB 0.388 32.155 31.700 0.111 0.000 0.949 19 F N 1.559 121.510 119.950 0.001 0.000 2.604 19 F HA 0.193 4.727 4.527 0.011 0.000 0.393 19 F C 1.600 177.461 175.800 0.101 0.000 1.043 19 F CA 2.271 60.290 58.000 0.031 0.000 1.227 19 F CB -0.375 38.583 39.000 -0.071 0.000 1.016 19 F HN 0.743 nan 8.300 nan 0.000 0.556 20 G N 3.263 111.818 108.800 -0.408 0.000 2.268 20 G HA2 -0.181 3.785 3.960 0.010 0.000 0.240 20 G HA3 -0.181 3.785 3.960 0.010 0.000 0.240 20 G C 0.274 175.082 174.900 -0.153 0.000 1.010 20 G CA -0.054 44.867 45.100 -0.298 0.000 0.618 20 G HN 1.373 nan 8.290 nan 0.000 0.516 21 A N 0.432 123.199 122.820 -0.089 0.000 2.425 21 A HA 0.633 4.958 4.320 0.010 0.000 0.249 21 A C 0.766 178.237 177.584 -0.189 0.000 1.084 21 A CA 0.426 52.416 52.037 -0.079 0.000 0.781 21 A CB 0.781 19.756 19.000 -0.042 0.000 1.019 21 A HN 1.195 nan 8.150 nan 0.000 0.490 22 V N 3.438 123.197 119.914 -0.259 0.000 2.521 22 V HA -0.004 4.122 4.120 0.010 0.000 0.286 22 V C 1.159 176.947 176.094 -0.510 0.000 1.034 22 V CA 0.370 62.348 62.300 -0.537 0.000 1.045 22 V CB 0.607 32.092 31.823 -0.562 0.000 0.974 22 V HN 1.089 nan 8.190 nan 0.000 0.480 23 Q N 3.319 122.676 119.800 -0.739 0.000 2.212 23 Q HA 0.308 4.654 4.340 0.010 0.000 0.199 23 Q C 1.020 176.457 176.000 -0.938 0.000 0.950 23 Q CA 0.871 56.198 55.803 -0.793 0.000 0.863 23 Q CB 0.477 28.592 28.738 -1.039 0.000 0.944 23 Q HN 1.004 nan 8.270 nan 0.000 0.465 24 G N -0.958 107.112 108.800 -1.217 0.000 2.336 24 G HA2 0.282 4.248 3.960 0.010 0.000 0.286 24 G HA3 0.282 4.248 3.960 0.010 0.000 0.286 24 G C -2.114 172.228 174.900 -0.930 0.000 1.269 24 G CA -0.942 43.705 45.100 -0.754 0.000 0.873 24 G HN 0.075 nan 8.290 nan 0.000 0.494 25 Y N 0.296 120.516 120.300 -0.133 0.000 2.386 25 Y HA 0.662 5.217 4.550 0.008 0.000 0.334 25 Y C 0.651 176.724 175.900 0.289 0.000 1.002 25 Y CA -0.176 57.931 58.100 0.013 0.000 1.068 25 Y CB 2.275 40.731 38.460 -0.006 0.000 1.203 25 Y HN 0.877 nan 8.280 nan 0.000 0.443 26 A N 4.525 127.642 122.820 0.494 0.000 2.407 26 A HA 0.492 4.818 4.320 0.010 0.000 0.248 26 A C -2.594 175.195 177.584 0.342 0.000 1.082 26 A CA -1.547 50.770 52.037 0.468 0.000 0.785 26 A CB -0.215 19.136 19.000 0.585 0.000 1.020 26 A HN 0.471 nan 8.150 nan 0.000 0.489 27 P HA 0.188 nan 4.420 nan 0.000 0.260 27 P C 0.966 178.383 177.300 0.195 0.000 1.172 27 P CA 2.138 65.354 63.100 0.193 0.000 0.760 27 P CB 0.422 32.217 31.700 0.159 0.000 0.773 28 G N 2.737 111.606 108.800 0.115 0.000 2.201 28 G HA2 -0.020 3.946 3.960 0.010 0.000 0.212 28 G HA3 -0.020 3.946 3.960 0.010 0.000 0.212 28 G C 0.676 175.608 174.900 0.054 0.000 0.994 28 G CA 0.192 45.325 45.100 0.055 0.000 0.644 28 G HN 0.996 nan 8.290 nan 0.000 0.508 29 G N -1.355 107.515 108.800 0.117 0.000 2.212 29 G HA2 0.066 4.032 3.960 0.010 0.000 0.255 29 G HA3 0.066 4.032 3.960 0.010 0.000 0.255 29 G C 0.181 175.224 174.900 0.238 0.000 1.062 29 G CA 0.462 45.649 45.100 0.145 0.000 0.815 29 G HN 1.602 nan 8.290 nan 0.000 0.497 30 V N 2.405 122.460 119.914 0.234 0.000 2.368 30 V HA 0.388 4.514 4.120 0.010 0.000 0.266 30 V C -1.244 174.895 176.094 0.075 0.000 1.045 30 V CA -1.480 60.889 62.300 0.116 0.000 0.899 30 V CB 1.338 33.212 31.823 0.085 0.000 1.006 30 V HN 0.309 nan 8.190 nan 0.000 0.470 31 P HA 0.281 nan 4.420 nan 0.000 0.271 31 P C -0.590 176.354 177.300 -0.594 0.000 1.220 31 P CA -0.043 62.601 63.100 -0.761 0.000 0.768 31 P CB 1.170 32.301 31.700 -0.949 0.000 0.848 32 A N 4.195 126.503 122.820 -0.854 0.000 2.292 32 A HA 0.581 4.906 4.320 0.010 0.000 0.319 32 A C -1.006 175.979 177.584 -0.997 0.000 1.206 32 A CA -0.473 51.096 52.037 -0.779 0.000 0.835 32 A CB 0.152 18.440 19.000 -1.186 0.000 1.164 32 A HN 0.457 nan 8.150 nan 0.000 0.505 33 Y N 1.051 121.041 120.300 -0.517 0.000 2.387 33 Y HA 0.471 5.028 4.550 0.012 0.000 0.336 33 Y C 1.052 176.698 175.900 -0.424 0.000 1.067 33 Y CA -0.351 57.357 58.100 -0.654 0.000 1.114 33 Y CB 1.941 39.635 38.460 -1.276 0.000 1.208 33 Y HN 0.612 nan 8.280 nan 0.000 0.458 34 S N 1.451 117.036 115.700 -0.192 0.000 2.516 34 S HA -0.038 4.438 4.470 0.010 0.000 0.282 34 S C 0.771 175.431 174.600 0.100 0.000 1.286 34 S CA -0.319 57.892 58.200 0.018 0.000 1.066 34 S CB -0.108 63.128 63.200 0.059 0.000 0.884 34 S HN 0.747 nan 8.310 nan 0.000 0.491 35 N N 3.548 122.488 118.700 0.401 0.000 2.362 35 N HA 0.107 4.853 4.740 0.010 0.000 0.204 35 N C 0.949 176.708 175.510 0.415 0.000 1.166 35 N CA 0.282 53.661 53.050 0.547 0.000 0.831 35 N CB -0.261 38.619 38.487 0.655 0.000 1.008 35 N HN 0.864 nan 8.380 nan 0.000 0.472 36 K N -1.923 118.625 120.400 0.247 0.000 9.671 36 K HA -0.344 3.982 4.320 0.010 0.000 0.509 36 K C -0.811 175.516 176.600 -0.455 0.000 0.371 36 K CA 2.122 58.352 56.287 -0.095 0.000 1.956 36 K CB -1.113 31.112 32.500 -0.458 0.000 0.711 36 K HN 0.635 nan 8.250 nan 0.000 1.081 37 H N -1.289 117.425 119.070 -0.592 0.000 2.981 37 H HA 0.281 4.843 4.556 0.009 0.000 0.327 37 H C -0.409 174.725 175.328 -0.323 0.000 1.342 37 H CA -0.341 55.161 56.048 -0.910 0.000 1.123 37 H CB 0.617 30.206 29.762 -0.289 0.000 1.851 37 H HN 0.206 nan 8.280 nan 0.000 0.531 38 D N -0.526 120.016 120.400 0.236 0.000 2.363 38 D HA -0.096 4.549 4.640 0.010 0.000 0.226 38 D C -0.064 176.456 176.300 0.367 0.000 1.020 38 D CA 0.619 54.895 54.000 0.460 0.000 0.892 38 D CB -0.080 40.936 40.800 0.360 0.000 0.900 38 D HN 0.629 nan 8.370 nan 0.000 0.531 39 H N -1.386 117.939 119.070 0.426 0.000 2.755 39 H HA 0.183 4.744 4.556 0.009 0.000 0.273 39 H C -0.751 174.759 175.328 0.302 0.000 1.055 39 H CA -0.517 55.719 56.048 0.315 0.000 1.191 39 H CB -0.044 29.868 29.762 0.250 0.000 1.536 39 H HN 0.105 nan 8.280 nan 0.000 0.529 40 Y N 0.758 121.152 120.300 0.156 0.000 2.411 40 Y HA 0.242 4.799 4.550 0.011 0.000 0.333 40 Y C -0.889 175.168 175.900 0.262 0.000 1.186 40 Y CA -0.556 57.556 58.100 0.020 0.000 1.381 40 Y CB 0.244 38.548 38.460 -0.260 0.000 1.273 40 Y HN 0.063 nan 8.280 nan 0.000 0.546 41 F N 5.049 124.684 119.950 -0.525 0.000 2.745 41 F HA 0.237 4.770 4.527 0.009 0.000 0.343 41 F C 0.685 176.196 175.800 -0.481 0.000 1.196 41 F CA -0.999 56.827 58.000 -0.290 0.000 1.021 41 F CB 0.954 39.872 39.000 -0.137 0.000 1.297 41 F HN 0.513 nan 8.300 nan 0.000 0.486 42 S N 2.974 118.310 115.700 -0.607 0.000 2.402 42 S HA 0.110 4.586 4.470 0.010 0.000 0.229 42 S C 1.795 175.972 174.600 -0.705 0.000 1.021 42 S CA 0.857 58.735 58.200 -0.536 0.000 0.974 42 S CB -0.701 62.419 63.200 -0.135 0.000 0.800 42 S HN 1.932 nan 8.310 nan 0.000 0.484 43 G N 0.926 108.952 108.800 -1.291 0.000 2.155 43 G HA2 -0.262 3.704 3.960 0.010 0.000 0.257 43 G HA3 -0.262 3.704 3.960 0.010 0.000 0.257 43 G C -0.272 174.489 174.900 -0.232 0.000 0.983 43 G CA 0.455 44.971 45.100 -0.973 0.000 0.676 43 G HN 0.656 nan 8.290 nan 0.000 0.528 44 E N 0.304 120.456 120.200 -0.080 0.000 2.151 44 E HA 0.461 4.817 4.350 0.010 0.000 0.275 44 E C 0.515 177.161 176.600 0.076 0.000 0.936 44 E CA -0.828 55.582 56.400 0.015 0.000 0.777 44 E CB 1.196 30.887 29.700 -0.015 0.000 1.108 44 E HN 0.334 nan 8.360 nan 0.000 0.401 45 R N 1.916 122.391 120.500 -0.042 0.000 2.539 45 R HA 0.169 4.515 4.340 0.010 0.000 0.275 45 R C -0.039 176.202 176.300 -0.098 0.000 1.077 45 R CA -0.502 55.495 56.100 -0.171 0.000 1.097 45 R CB 0.402 30.586 30.300 -0.192 0.000 1.018 45 R HN 0.325 nan 8.270 nan 0.000 0.483 46 N N 2.679 121.305 118.700 -0.122 0.000 2.439 46 N HA 0.281 5.027 4.740 0.010 0.000 0.249 46 N C -1.325 174.180 175.510 -0.008 0.000 1.003 46 N CA -0.195 52.824 53.050 -0.052 0.000 0.942 46 N CB 0.531 39.002 38.487 -0.027 0.000 1.115 46 N HN 0.434 nan 8.380 nan 0.000 0.505 47 I N 1.671 122.247 120.570 0.011 0.000 2.534 47 I HA 0.312 4.488 4.170 0.010 0.000 0.288 47 I C -0.583 175.533 176.117 -0.002 0.000 1.077 47 I CA -0.657 60.616 61.300 -0.046 0.000 1.051 47 I CB 2.178 40.153 38.000 -0.042 0.000 1.234 47 I HN 0.439 nan 8.210 nan 0.000 0.425 48 E N 6.271 126.440 120.200 -0.052 0.000 2.260 48 E HA 0.220 4.576 4.350 0.010 0.000 0.266 48 E C -1.214 175.347 176.600 -0.064 0.000 0.887 48 E CA -0.452 55.961 56.400 0.021 0.000 0.777 48 E CB 1.066 30.887 29.700 0.203 0.000 1.205 48 E HN 0.606 nan 8.360 nan 0.000 0.414 49 D N 4.252 124.616 120.400 -0.060 0.000 2.689 49 D HA -0.211 4.434 4.640 0.010 0.000 0.237 49 D C -0.313 175.838 176.300 -0.248 0.000 1.148 49 D CA 1.066 54.999 54.000 -0.112 0.000 0.656 49 D CB -1.059 39.703 40.800 -0.062 0.000 1.050 49 D HN 0.768 nan 8.370 nan 0.000 0.426 50 N N -1.925 116.643 118.700 -0.220 0.000 2.753 50 N HA -0.226 4.519 4.740 0.010 0.000 0.251 50 N C -0.462 174.948 175.510 -0.165 0.000 1.097 50 N CA 0.777 53.683 53.050 -0.240 0.000 0.786 50 N CB -0.813 37.340 38.487 -0.557 0.000 1.137 50 N HN 0.438 nan 8.380 nan 0.000 0.566 51 I N 1.053 121.480 120.570 -0.239 0.000 2.312 51 I HA 0.229 4.404 4.170 0.010 0.000 0.290 51 I C 0.001 175.808 176.117 -0.516 0.000 1.008 51 I CA -0.971 60.123 61.300 -0.343 0.000 1.226 51 I CB 0.272 37.971 38.000 -0.501 0.000 1.371 51 I HN 0.047 nan 8.210 nan 0.000 0.468 52 F N 7.513 127.176 119.950 -0.477 0.000 2.439 52 F HA 0.236 4.770 4.527 0.011 0.000 0.356 52 F C 0.327 175.872 175.800 -0.425 0.000 1.161 52 F CA -0.190 57.460 58.000 -0.584 0.000 1.151 52 F CB 0.169 38.672 39.000 -0.827 0.000 1.222 52 F HN 0.402 nan 8.300 nan 0.000 0.558 53 F N 3.523 123.116 119.950 -0.595 0.000 2.335 53 F HA 0.350 4.884 4.527 0.012 0.000 0.296 53 F C 1.646 176.986 175.800 -0.766 0.000 1.091 53 F CA 0.772 58.469 58.000 -0.505 0.000 1.399 53 F CB -0.611 38.234 39.000 -0.258 0.000 1.067 53 F HN 0.626 nan 8.300 nan 0.000 0.520 54 G N -1.283 106.848 108.800 -1.115 0.000 2.339 54 G HA2 0.137 4.103 3.960 0.010 0.000 0.275 54 G HA3 0.137 4.103 3.960 0.010 0.000 0.275 54 G C -1.687 172.927 174.900 -0.477 0.000 1.323 54 G CA -1.302 43.267 45.100 -0.885 0.000 0.927 54 G HN -0.178 nan 8.290 nan 0.000 0.486 55 F N 2.261 122.237 119.950 0.044 0.000 2.411 55 F HA 0.496 5.028 4.527 0.009 0.000 0.350 55 F C 1.357 177.162 175.800 0.008 0.000 1.114 55 F CA -0.314 57.769 58.000 0.138 0.000 1.135 55 F CB 1.478 40.694 39.000 0.359 0.000 1.120 55 F HN 0.265 nan 8.300 nan 0.000 0.495 56 K N 2.920 123.299 120.400 -0.035 0.000 2.559 56 K HA -0.098 4.228 4.320 0.010 0.000 0.279 56 K C -0.840 175.726 176.600 -0.057 0.000 0.967 56 K CA 0.405 56.358 56.287 -0.556 0.000 1.000 56 K CB 0.201 32.301 32.500 -0.667 0.000 0.890 56 K HN 0.481 nan 8.250 nan 0.000 0.501 57 Y N 2.333 122.763 120.300 0.217 0.000 2.518 57 Y HA -0.014 4.544 4.550 0.012 0.000 0.337 57 Y C 0.874 176.943 175.900 0.280 0.000 1.261 57 Y CA -0.123 58.078 58.100 0.168 0.000 1.856 57 Y CB -0.635 37.829 38.460 0.007 0.000 1.798 57 Y HN 0.463 nan 8.280 nan 0.000 0.440 58 Q N 0.390 120.425 119.800 0.392 0.000 2.316 58 Q HA 0.153 4.499 4.340 0.010 0.000 0.215 58 Q C 1.507 177.699 176.000 0.320 0.000 1.020 58 Q CA -0.047 55.985 55.803 0.381 0.000 0.970 58 Q CB 0.735 29.715 28.738 0.403 0.000 1.187 58 Q HN 0.788 nan 8.270 nan 0.000 0.546 59 C N -1.495 117.968 119.300 0.271 0.000 2.466 59 C HA 0.014 4.480 4.460 0.010 0.000 0.278 59 C C 2.105 177.196 174.990 0.167 0.000 1.288 59 C CA 0.407 59.533 59.018 0.179 0.000 1.722 59 C CB -1.050 26.713 27.740 0.038 0.000 2.017 59 C HN 0.659 nan 8.230 nan 0.000 0.488 60 V N 1.791 121.811 119.914 0.177 0.000 2.490 60 V HA -0.193 3.933 4.120 0.010 0.000 0.250 60 V C 3.079 179.279 176.094 0.177 0.000 1.061 60 V CA 2.370 64.777 62.300 0.177 0.000 1.064 60 V CB -0.941 31.002 31.823 0.200 0.000 0.670 60 V HN 0.627 nan 8.190 nan 0.000 0.461 61 E N 0.058 120.373 120.200 0.191 0.000 2.058 61 E HA -0.270 4.086 4.350 0.010 0.000 0.194 61 E C 2.117 178.822 176.600 0.175 0.000 0.997 61 E CA 1.753 58.240 56.400 0.145 0.000 0.801 61 E CB -0.256 29.544 29.700 0.167 0.000 0.746 61 E HN 0.579 nan 8.360 nan 0.000 0.450 62 F N 1.086 121.105 119.950 0.116 0.000 2.134 62 F HA -0.138 4.395 4.527 0.009 0.000 0.299 62 F C 2.256 178.141 175.800 0.142 0.000 1.097 62 F CA 1.663 59.727 58.000 0.105 0.000 1.264 62 F CB -0.426 38.624 39.000 0.084 0.000 1.001 62 F HN 0.077 nan 8.300 nan 0.000 0.479 63 A N 0.439 123.397 122.820 0.230 0.000 1.877 63 A HA -0.233 4.093 4.320 0.010 0.000 0.216 63 A C 2.334 180.020 177.584 0.171 0.000 1.186 63 A CA 1.890 54.050 52.037 0.205 0.000 0.620 63 A CB -0.867 18.257 19.000 0.207 0.000 0.822 63 A HN 0.469 nan 8.150 nan 0.000 0.443 64 R N -0.771 119.800 120.500 0.117 0.000 2.066 64 R HA -0.104 4.242 4.340 0.010 0.000 0.232 64 R C 2.434 178.765 176.300 0.053 0.000 1.131 64 R CA 1.653 57.813 56.100 0.100 0.000 0.955 64 R CB -0.268 30.090 30.300 0.097 0.000 0.851 64 R HN 0.497 nan 8.270 nan 0.000 0.432 65 R N -0.677 119.793 120.500 -0.050 0.000 2.081 65 R HA -0.188 4.158 4.340 0.010 0.000 0.235 65 R C 1.963 178.099 176.300 -0.274 0.000 1.131 65 R CA 1.997 57.934 56.100 -0.271 0.000 0.960 65 R CB -0.501 29.489 30.300 -0.518 0.000 0.856 65 R HN 0.425 nan 8.270 nan 0.000 0.436 66 W N 0.569 121.568 121.300 -0.501 0.000 2.354 66 W HA -0.216 4.448 4.660 0.008 0.000 0.315 66 W C 1.657 178.021 176.519 -0.259 0.000 1.206 66 W CA 1.195 58.258 57.345 -0.470 0.000 1.290 66 W CB -0.541 28.564 29.460 -0.592 0.000 1.152 66 W HN 0.157 nan 8.180 nan 0.000 0.489 67 L N 0.505 121.637 121.223 -0.152 0.000 2.127 67 L HA -0.160 4.186 4.340 0.010 0.000 0.211 67 L C 2.247 178.810 176.870 -0.512 0.000 1.089 67 L CA 1.694 56.254 54.840 -0.467 0.000 0.757 67 L CB -1.239 40.742 42.059 -0.130 0.000 0.899 67 L HN 0.157 nan 8.230 nan 0.000 0.434 68 L N -1.722 119.314 121.223 -0.311 0.000 2.023 68 L HA -0.108 4.238 4.340 0.010 0.000 0.205 68 L C 2.430 179.132 176.870 -0.279 0.000 1.073 68 L CA 1.527 56.236 54.840 -0.219 0.000 0.745 68 L CB -0.653 41.388 42.059 -0.029 0.000 0.900 68 L HN 0.043 nan 8.230 nan 0.000 0.435 69 V N -0.553 119.168 119.914 -0.321 0.000 2.343 69 V HA -0.265 3.861 4.120 0.010 0.000 0.247 69 V C 2.740 178.591 176.094 -0.406 0.000 1.051 69 V CA 1.913 64.027 62.300 -0.309 0.000 1.036 69 V CB -0.538 31.117 31.823 -0.279 0.000 0.654 69 V HN 0.415 nan 8.190 nan 0.000 0.451 70 R N 0.209 120.296 120.500 -0.689 0.000 2.066 70 R HA 0.046 4.391 4.340 0.010 0.000 0.224 70 R C 1.964 177.937 176.300 -0.545 0.000 1.122 70 R CA 1.324 56.988 56.100 -0.725 0.000 0.974 70 R CB -0.021 29.458 30.300 -1.369 0.000 0.871 70 R HN 0.265 nan 8.270 nan 0.000 0.435 71 K N -1.334 118.693 120.400 -0.622 0.000 2.402 71 K HA 0.288 4.613 4.320 0.010 0.000 0.204 71 K C 0.199 176.550 176.600 -0.416 0.000 1.056 71 K CA 0.642 56.633 56.287 -0.492 0.000 1.069 71 K CB 1.325 33.446 32.500 -0.631 0.000 0.888 71 K HN 0.380 nan 8.250 nan 0.000 0.546 72 G N 2.346 110.927 108.800 -0.366 0.000 2.221 72 G HA2 -0.248 3.718 3.960 0.010 0.000 0.265 72 G HA3 -0.248 3.718 3.960 0.010 0.000 0.265 72 G C -0.152 174.585 174.900 -0.270 0.000 1.041 72 G CA 0.202 45.145 45.100 -0.261 0.000 0.807 72 G HN 0.173 nan 8.290 nan 0.000 0.502 73 L N -0.711 120.307 121.223 -0.342 0.000 2.362 73 L HA 0.680 5.026 4.340 0.010 0.000 0.271 73 L C -0.104 176.650 176.870 -0.193 0.000 1.002 73 L CA -1.398 53.255 54.840 -0.311 0.000 0.818 73 L CB 1.876 43.628 42.059 -0.512 0.000 1.298 73 L HN 0.078 nan 8.230 nan 0.000 0.420 74 L N 3.674 124.841 121.223 -0.092 0.000 2.257 74 L HA 0.400 4.746 4.340 0.010 0.000 0.290 74 L C -0.503 176.380 176.870 0.020 0.000 1.044 74 L CA -0.220 54.609 54.840 -0.020 0.000 0.810 74 L CB 1.158 43.224 42.059 0.012 0.000 1.193 74 L HN 0.447 nan 8.230 nan 0.000 0.425 75 L N 9.261 130.512 121.223 0.046 0.000 2.410 75 L HA 0.450 4.796 4.340 0.010 0.000 0.273 75 L C -1.927 175.012 176.870 0.115 0.000 1.144 75 L CA -0.795 54.108 54.840 0.104 0.000 0.863 75 L CB 0.188 42.328 42.059 0.134 0.000 1.140 75 L HN 0.568 nan 8.230 nan 0.000 0.463 76 P HA 0.107 nan 4.420 nan 0.000 0.277 76 P C -1.133 176.258 177.300 0.152 0.000 1.276 76 P CA -0.499 62.678 63.100 0.127 0.000 0.788 76 P CB 0.470 32.237 31.700 0.111 0.000 1.114 77 D N -0.954 119.542 120.400 0.160 0.000 2.390 77 D HA 0.303 4.949 4.640 0.010 0.000 0.249 77 D C -0.476 175.925 176.300 0.169 0.000 1.144 77 D CA 0.342 54.457 54.000 0.192 0.000 0.880 77 D CB 0.189 41.107 40.800 0.196 0.000 1.182 77 D HN 0.164 nan 8.370 nan 0.000 0.451 78 V N 1.368 121.405 119.914 0.205 0.000 2.808 78 V HA 0.426 4.552 4.120 0.010 0.000 0.308 78 V C 0.606 176.849 176.094 0.248 0.000 1.099 78 V CA -0.914 61.514 62.300 0.214 0.000 0.920 78 V CB 1.976 33.951 31.823 0.253 0.000 1.014 78 V HN 0.400 nan 8.190 nan 0.000 0.425 79 N N 2.066 120.899 118.700 0.223 0.000 2.039 79 N HA -0.020 4.726 4.740 0.010 0.000 0.193 79 N C -0.013 175.684 175.510 0.311 0.000 1.044 79 N CA 1.776 54.915 53.050 0.149 0.000 0.847 79 N CB -0.110 38.312 38.487 -0.109 0.000 1.030 79 N HN 0.758 nan 8.380 nan 0.000 0.422 80 W N -0.428 120.962 121.300 0.152 0.000 2.689 80 W HA 0.621 5.287 4.660 0.010 0.000 0.340 80 W C 1.108 177.626 176.519 -0.001 0.000 1.060 80 W CA -1.748 55.568 57.345 -0.049 0.000 1.218 80 W CB 0.434 29.694 29.460 -0.334 0.000 1.410 80 W HN 0.013 nan 8.180 nan 0.000 0.528 81 A N 1.342 124.311 122.820 0.249 0.000 1.927 81 A HA -0.276 4.050 4.320 0.010 0.000 0.220 81 A C 2.017 179.714 177.584 0.188 0.000 1.185 81 A CA 2.777 54.925 52.037 0.183 0.000 0.639 81 A CB -1.241 17.830 19.000 0.117 0.000 0.820 81 A HN 0.839 nan 8.150 nan 0.000 0.451 82 C N -2.076 117.317 119.300 0.155 0.000 2.422 82 C HA -0.032 4.434 4.460 0.010 0.000 0.286 82 C C 2.200 177.343 174.990 0.255 0.000 1.412 82 C CA 0.915 60.036 59.018 0.171 0.000 1.786 82 C CB -2.356 25.457 27.740 0.122 0.000 1.835 82 C HN 0.685 nan 8.230 nan 0.000 0.533 83 H N 0.388 119.630 119.070 0.286 0.000 2.547 83 H HA 0.188 4.750 4.556 0.010 0.000 0.272 83 H C 2.035 177.479 175.328 0.193 0.000 0.989 83 H CA 0.862 57.040 56.048 0.217 0.000 1.214 83 H CB -0.016 29.841 29.762 0.158 0.000 1.389 83 H HN 0.478 nan 8.280 nan 0.000 0.577 84 I N 0.068 120.832 120.570 0.324 0.000 2.361 84 I HA -0.284 3.892 4.170 0.010 0.000 0.251 84 I C 1.865 178.135 176.117 0.255 0.000 1.133 84 I CA 0.980 62.439 61.300 0.266 0.000 1.413 84 I CB -0.169 37.984 38.000 0.255 0.000 1.073 84 I HN 0.276 nan 8.210 nan 0.000 0.424 85 F N 1.593 121.626 119.950 0.139 0.000 2.407 85 F HA -0.150 4.383 4.527 0.010 0.000 0.299 85 F C 2.291 178.132 175.800 0.068 0.000 1.097 85 F CA 1.350 59.402 58.000 0.086 0.000 1.422 85 F CB -0.191 38.851 39.000 0.070 0.000 1.067 85 F HN 0.091 nan 8.300 nan 0.000 0.539 86 Q N -0.130 119.703 119.800 0.054 0.000 2.403 86 Q HA 0.049 4.395 4.340 0.010 0.000 0.203 86 Q C -0.123 175.843 176.000 -0.058 0.000 0.932 86 Q CA -0.229 55.548 55.803 -0.043 0.000 0.945 86 Q CB 0.150 28.922 28.738 0.056 0.000 1.045 86 Q HN 0.141 nan 8.270 nan 0.000 0.511 87 L N 1.688 122.902 121.223 -0.014 0.000 2.455 87 L HA -0.054 4.292 4.340 0.010 0.000 0.272 87 L C 1.147 178.001 176.870 -0.028 0.000 1.174 87 L CA 0.945 55.795 54.840 0.015 0.000 0.869 87 L CB 0.525 42.637 42.059 0.087 0.000 1.130 87 L HN -0.044 nan 8.230 nan 0.000 0.474 88 K N 2.720 123.114 120.400 -0.010 0.000 2.334 88 K HA 0.138 4.464 4.320 0.010 0.000 0.195 88 K C -0.062 176.559 176.600 0.034 0.000 1.045 88 K CA 0.365 56.641 56.287 -0.018 0.000 1.004 88 K CB 0.633 33.116 32.500 -0.027 0.000 0.837 88 K HN 0.796 nan 8.250 nan 0.000 0.510 89 E N 0.012 120.259 120.200 0.078 0.000 2.390 89 E HA 0.343 4.699 4.350 0.010 0.000 0.280 89 E C -0.661 176.042 176.600 0.172 0.000 0.992 89 E CA -0.904 55.578 56.400 0.137 0.000 0.790 89 E CB 1.791 31.547 29.700 0.093 0.000 1.248 89 E HN -0.151 nan 8.360 nan 0.000 0.447 90 V N -1.059 118.997 119.914 0.237 0.000 3.181 90 V HA 0.718 4.844 4.120 0.010 0.000 0.314 90 V C -0.378 175.811 176.094 0.158 0.000 1.173 90 V CA -1.230 61.180 62.300 0.184 0.000 1.052 90 V CB 1.722 33.653 31.823 0.180 0.000 1.123 90 V HN 0.717 nan 8.190 nan 0.000 0.454 91 R N 0.212 120.765 120.500 0.088 0.000 2.668 91 R HA 0.477 4.822 4.340 0.010 0.000 0.279 91 R C -1.200 175.112 176.300 0.019 0.000 0.976 91 R CA -0.605 55.535 56.100 0.065 0.000 0.978 91 R CB 1.678 32.001 30.300 0.039 0.000 1.133 91 R HN 0.967 nan 8.270 nan 0.000 0.484 92 D N 0.517 120.936 120.400 0.032 0.000 2.308 92 D HA 0.156 4.802 4.640 0.010 0.000 0.251 92 D C 0.820 177.111 176.300 -0.015 0.000 1.127 92 D CA 0.026 54.019 54.000 -0.013 0.000 0.876 92 D CB 1.448 42.267 40.800 0.032 0.000 1.176 92 D HN 0.560 nan 8.370 nan 0.000 0.446 93 A N 3.425 126.224 122.820 -0.035 0.000 2.015 93 A HA 0.061 4.387 4.320 0.010 0.000 0.219 93 A C 1.860 179.465 177.584 0.036 0.000 1.163 93 A CA 1.673 53.707 52.037 -0.005 0.000 0.646 93 A CB -0.493 18.492 19.000 -0.025 0.000 0.806 93 A HN 0.628 nan 8.150 nan 0.000 0.448 94 A N -0.705 122.133 122.820 0.030 0.000 1.881 94 A HA 0.090 4.416 4.320 0.010 0.000 0.210 94 A C 2.365 180.000 177.584 0.085 0.000 1.239 94 A CA 1.854 53.932 52.037 0.068 0.000 0.629 94 A CB -1.061 17.963 19.000 0.040 0.000 0.906 94 A HN 0.669 nan 8.150 nan 0.000 0.460 95 T N -2.948 111.626 114.554 0.034 0.000 3.023 95 T HA -0.001 4.355 4.350 0.010 0.000 0.266 95 T C 1.326 175.977 174.700 -0.082 0.000 1.093 95 T CA 2.354 64.455 62.100 0.002 0.000 1.129 95 T CB -0.747 68.130 68.868 0.014 0.000 0.899 95 T HN 1.609 nan 8.240 nan 0.000 0.491 96 T N -1.484 113.029 114.554 -0.068 0.000 8.285 96 T HA -0.280 4.075 4.350 0.010 0.000 0.317 96 T C 0.004 174.681 174.700 -0.039 0.000 2.029 96 T CA 1.497 63.545 62.100 -0.087 0.000 3.092 96 T CB -2.503 66.237 68.868 -0.213 0.000 2.254 96 T HN 0.777 nan 8.240 nan 0.000 1.172 97 E N 2.138 122.330 120.200 -0.014 0.000 2.422 97 E HA 0.422 4.778 4.350 0.010 0.000 0.260 97 E C 0.758 177.392 176.600 0.057 0.000 1.108 97 E CA 0.180 56.589 56.400 0.014 0.000 0.943 97 E CB 0.450 30.164 29.700 0.023 0.000 0.961 97 E HN 0.744 nan 8.360 nan 0.000 0.443 98 S N 1.076 116.809 115.700 0.055 0.000 2.585 98 S HA 0.281 4.757 4.470 0.010 0.000 0.273 98 S C -0.539 174.149 174.600 0.145 0.000 1.339 98 S CA -0.601 57.652 58.200 0.089 0.000 1.028 98 S CB 0.444 63.674 63.200 0.050 0.000 0.906 98 S HN 0.435 nan 8.310 nan 0.000 0.528 99 F N 1.046 121.017 119.950 0.034 0.000 2.536 99 F HA 0.587 5.120 4.527 0.010 0.000 0.322 99 F C -0.090 175.757 175.800 0.078 0.000 1.144 99 F CA -0.852 57.180 58.000 0.053 0.000 0.924 99 F CB 1.099 40.133 39.000 0.058 0.000 1.181 99 F HN 0.860 nan 8.300 nan 0.000 0.438 100 A N 6.084 128.751 122.820 -0.255 0.000 2.404 100 A HA 0.549 4.875 4.320 0.010 0.000 0.273 100 A C -0.409 177.199 177.584 0.040 0.000 1.144 100 A CA -0.169 51.812 52.037 -0.094 0.000 0.806 100 A CB -0.096 18.803 19.000 -0.168 0.000 1.080 100 A HN 1.004 nan 8.150 nan 0.000 0.509 101 V N 1.411 121.413 119.914 0.146 0.000 2.997 101 V HA 0.770 4.896 4.120 0.010 0.000 0.311 101 V C -0.210 175.868 176.094 -0.025 0.000 1.066 101 V CA -0.960 61.415 62.300 0.125 0.000 1.039 101 V CB 1.317 33.204 31.823 0.106 0.000 1.081 101 V HN 0.844 nan 8.190 nan 0.000 0.467 102 L N 2.324 123.494 121.223 -0.088 0.000 2.319 102 L HA 0.539 4.885 4.340 0.010 0.000 0.281 102 L C -0.058 176.711 176.870 -0.167 0.000 1.005 102 L CA -0.148 54.628 54.840 -0.107 0.000 0.828 102 L CB 1.434 43.454 42.059 -0.064 0.000 1.227 102 L HN 0.871 nan 8.230 nan 0.000 0.415 103 Q N 3.735 123.402 119.800 -0.221 0.000 2.296 103 Q HA 0.467 4.813 4.340 0.010 0.000 0.263 103 Q C -0.940 174.910 176.000 -0.249 0.000 1.026 103 Q CA -0.144 55.459 55.803 -0.334 0.000 0.912 103 Q CB 1.351 29.762 28.738 -0.545 0.000 1.198 103 Q HN 0.526 nan 8.270 nan 0.000 0.407 104 V N 3.610 123.343 119.914 -0.301 0.000 2.459 104 V HA 0.421 4.546 4.120 0.010 0.000 0.295 104 V C 0.059 175.782 176.094 -0.618 0.000 1.029 104 V CA -0.878 61.153 62.300 -0.448 0.000 0.874 104 V CB 1.587 33.077 31.823 -0.555 0.000 0.985 104 V HN 0.693 nan 8.190 nan 0.000 0.438 105 R N 2.506 122.767 120.500 -0.400 0.000 2.404 105 R HA 0.337 4.682 4.340 0.010 0.000 0.291 105 R C 0.039 176.022 176.300 -0.529 0.000 1.025 105 R CA -0.684 55.212 56.100 -0.340 0.000 0.991 105 R CB 0.771 31.017 30.300 -0.090 0.000 1.053 105 R HN 0.716 nan 8.270 nan 0.000 0.479 106 N N 0.455 118.883 118.700 -0.453 0.000 2.453 106 N HA 0.053 4.799 4.740 0.010 0.000 0.253 106 N C 0.461 175.971 175.510 0.001 0.000 1.252 106 N CA 1.477 54.458 53.050 -0.116 0.000 0.917 106 N CB 0.803 39.290 38.487 0.000 0.000 1.117 106 N HN 0.740 nan 8.380 nan 0.000 0.442 107 G N 0.604 109.484 108.800 0.132 0.000 2.198 107 G HA2 -0.223 3.743 3.960 0.010 0.000 0.257 107 G HA3 -0.223 3.743 3.960 0.010 0.000 0.257 107 G C 0.132 175.091 174.900 0.098 0.000 1.042 107 G CA 0.781 45.946 45.100 0.108 0.000 0.791 107 G HN 0.989 nan 8.290 nan 0.000 0.502 108 T N -4.660 109.983 114.554 0.149 0.000 2.883 108 T HA 0.689 5.045 4.350 0.010 0.000 0.284 108 T C 1.524 176.374 174.700 0.250 0.000 1.041 108 T CA 0.754 62.937 62.100 0.139 0.000 1.007 108 T CB 1.313 70.228 68.868 0.078 0.000 1.220 108 T HN 0.998 nan 8.240 nan 0.000 0.552 109 T N -1.497 113.186 114.554 0.215 0.000 3.163 109 T HA 0.140 4.496 4.350 0.010 0.000 0.260 109 T C 0.522 175.447 174.700 0.374 0.000 1.156 109 T CA 0.069 62.348 62.100 0.298 0.000 1.072 109 T CB -0.950 68.028 68.868 0.184 0.000 0.937 109 T HN 0.627 nan 8.240 nan 0.000 0.528 110 T N 2.820 117.550 114.554 0.293 0.000 2.733 110 T HA 0.306 4.662 4.350 0.010 0.000 0.294 110 T C -0.100 174.634 174.700 0.056 0.000 0.956 110 T CA -0.690 61.513 62.100 0.172 0.000 0.987 110 T CB 1.325 70.275 68.868 0.137 0.000 0.920 110 T HN 0.316 nan 8.240 nan 0.000 0.470 111 K N 4.855 124.999 120.400 -0.427 0.000 2.401 111 K HA 0.146 4.471 4.320 0.010 0.000 0.278 111 K C -2.039 174.286 176.600 -0.459 0.000 1.018 111 K CA -1.500 54.111 56.287 -1.128 0.000 0.981 111 K CB 0.389 32.039 32.500 -1.416 0.000 0.933 111 K HN 0.281 nan 8.250 nan 0.000 0.477 112 P HA 0.002 nan 4.420 nan 0.000 0.272 112 P C -1.279 175.664 177.300 -0.595 0.000 1.240 112 P CA 0.040 62.654 63.100 -0.809 0.000 0.791 112 P CB 0.608 31.406 31.700 -1.503 0.000 0.978 113 E N -0.381 119.508 120.200 -0.518 0.000 2.393 113 E HA 0.672 5.028 4.350 0.010 0.000 0.273 113 E C -1.033 175.413 176.600 -0.256 0.000 0.918 113 E CA -1.377 54.841 56.400 -0.304 0.000 0.773 113 E CB 1.552 31.166 29.700 -0.144 0.000 1.275 113 E HN 0.385 nan 8.360 nan 0.000 0.451 114 A N 1.604 124.329 122.820 -0.158 0.000 2.366 114 A HA 0.181 4.507 4.320 0.010 0.000 0.250 114 A C 0.017 177.624 177.584 0.039 0.000 1.099 114 A CA 0.442 52.428 52.037 -0.085 0.000 0.794 114 A CB -0.303 18.671 19.000 -0.044 0.000 1.056 114 A HN 0.877 nan 8.150 nan 0.000 0.499 115 D N -1.553 118.922 120.400 0.124 0.000 2.737 115 D HA -0.072 4.573 4.640 0.010 0.000 0.238 115 D C -0.089 176.466 176.300 0.425 0.000 1.157 115 D CA 1.450 55.692 54.000 0.402 0.000 0.694 115 D CB -1.636 39.424 40.800 0.433 0.000 1.021 115 D HN 1.185 nan 8.370 nan 0.000 0.420 116 A N 0.487 123.417 122.820 0.184 0.000 2.515 116 A HA 0.683 5.009 4.320 0.010 0.000 0.298 116 A C -0.286 177.353 177.584 0.092 0.000 1.059 116 A CA -0.712 51.430 52.037 0.176 0.000 0.698 116 A CB 1.529 20.570 19.000 0.068 0.000 1.289 116 A HN 0.187 nan 8.150 nan 0.000 0.404 117 L N 2.373 123.714 121.223 0.197 0.000 2.268 117 L HA 0.275 4.621 4.340 0.010 0.000 0.289 117 L C -0.486 176.512 176.870 0.213 0.000 1.064 117 L CA -0.606 54.339 54.840 0.175 0.000 0.824 117 L CB 0.880 43.114 42.059 0.292 0.000 1.202 117 L HN 0.684 nan 8.230 nan 0.000 0.433 118 L N 5.675 126.985 121.223 0.144 0.000 2.331 118 L HA 0.366 4.711 4.340 0.010 0.000 0.278 118 L C -0.363 176.631 176.870 0.207 0.000 1.106 118 L CA 0.283 55.241 54.840 0.197 0.000 0.824 118 L CB 1.324 43.453 42.059 0.117 0.000 1.142 118 L HN 0.223 nan 8.230 nan 0.000 0.443 119 V N 6.073 126.093 119.914 0.176 0.000 2.531 119 V HA 0.368 4.493 4.120 0.010 0.000 0.301 119 V C -0.704 175.441 176.094 0.086 0.000 1.034 119 V CA -0.652 61.752 62.300 0.173 0.000 0.865 119 V CB 1.296 33.227 31.823 0.180 0.000 0.995 119 V HN 0.570 nan 8.190 nan 0.000 0.424 120 Y N 6.303 126.617 120.300 0.025 0.000 2.310 120 Y HA 0.450 5.005 4.550 0.009 0.000 0.326 120 Y C -1.749 174.158 175.900 0.011 0.000 1.151 120 Y CA -2.170 55.942 58.100 0.019 0.000 1.195 120 Y CB 1.783 40.282 38.460 0.065 0.000 1.210 120 Y HN 0.436 nan 8.280 nan 0.000 0.483 121 P HA 0.014 nan 4.420 nan 0.000 0.277 121 P C -0.595 176.751 177.300 0.077 0.000 1.271 121 P CA -0.517 62.623 63.100 0.066 0.000 0.795 121 P CB 1.101 32.810 31.700 0.016 0.000 1.101 122 S N -0.347 115.384 115.700 0.052 0.000 2.528 122 S HA 0.438 4.913 4.470 0.010 0.000 0.277 122 S C -0.249 174.350 174.600 -0.001 0.000 1.297 122 S CA 0.086 58.281 58.200 -0.009 0.000 1.052 122 S CB -1.036 62.172 63.200 0.014 0.000 0.917 122 S HN 0.699 nan 8.310 nan 0.000 0.492 123 T N 1.662 116.199 114.554 -0.029 0.000 3.012 123 T HA 0.317 4.673 4.350 0.010 0.000 0.330 123 T C 0.314 174.997 174.700 -0.029 0.000 1.321 123 T CA -0.857 61.238 62.100 -0.008 0.000 1.067 123 T CB 1.082 69.964 68.868 0.022 0.000 1.235 123 T HN 0.405 nan 8.240 nan 0.000 0.479 124 D N 2.520 122.909 120.400 -0.017 0.000 3.691 124 D HA -0.307 4.339 4.640 0.010 0.000 0.228 124 D C 1.814 178.099 176.300 -0.026 0.000 1.236 124 D CA 2.678 56.667 54.000 -0.018 0.000 0.888 124 D CB -0.737 40.061 40.800 -0.003 0.000 0.969 124 D HN 0.963 nan 8.370 nan 0.000 0.560 125 A N -0.553 122.256 122.820 -0.018 0.000 2.379 125 A HA 0.112 4.438 4.320 0.010 0.000 0.236 125 A C 0.703 178.263 177.584 -0.039 0.000 1.272 125 A CA -0.046 51.978 52.037 -0.021 0.000 0.886 125 A CB -0.265 18.730 19.000 -0.007 0.000 0.962 125 A HN 0.331 nan 8.150 nan 0.000 0.504 126 N N 0.016 118.689 118.700 -0.045 0.000 2.666 126 N HA 0.122 4.868 4.740 0.010 0.000 0.253 126 N C -2.481 172.964 175.510 -0.108 0.000 1.621 126 N CA -0.932 52.087 53.050 -0.052 0.000 0.785 126 N CB 1.247 39.748 38.487 0.023 0.000 1.332 126 N HN 0.002 nan 8.380 nan 0.000 0.514 127 P HA -0.043 nan 4.420 nan 0.000 0.229 127 P C 1.328 178.257 177.300 -0.619 0.000 1.160 127 P CA 0.796 63.702 63.100 -0.324 0.000 0.777 127 P CB 0.235 31.749 31.700 -0.309 0.000 0.814 128 V N -4.389 115.184 119.914 -0.567 0.000 3.354 128 V HA 0.432 4.558 4.120 0.010 0.000 0.258 128 V C 1.205 177.145 176.094 -0.256 0.000 1.159 128 V CA 0.500 62.374 62.300 -0.709 0.000 1.125 128 V CB -1.098 30.419 31.823 -0.509 0.000 0.774 128 V HN 0.347 nan 8.190 nan 0.000 0.464 129 G N 0.132 108.869 108.800 -0.105 0.000 2.568 129 G HA2 -0.099 3.866 3.960 0.010 0.000 0.222 129 G HA3 -0.099 3.866 3.960 0.010 0.000 0.222 129 G C -0.419 174.575 174.900 0.156 0.000 1.321 129 G CA 0.398 45.537 45.100 0.065 0.000 0.893 129 G HN 1.464 nan 8.290 nan 0.000 0.569 130 H N -2.323 116.777 119.070 0.051 0.000 3.060 130 H HA 0.650 5.211 4.556 0.009 0.000 0.330 130 H C -1.373 173.992 175.328 0.062 0.000 1.305 130 H CA 0.275 56.292 56.048 -0.052 0.000 1.209 130 H CB 1.893 31.370 29.762 -0.476 0.000 1.913 130 H HN 1.410 nan 8.280 nan 0.000 0.534 131 V N 3.395 122.965 119.914 -0.573 0.000 2.789 131 V HA 0.944 5.070 4.120 0.010 0.000 0.311 131 V C -0.401 175.425 176.094 -0.445 0.000 1.073 131 V CA 0.509 62.650 62.300 -0.265 0.000 0.921 131 V CB 1.542 33.344 31.823 -0.035 0.000 1.009 131 V HN 1.060 nan 8.190 nan 0.000 0.426 132 G N 2.846 111.568 108.800 -0.131 0.000 2.827 132 G HA2 0.644 4.610 3.960 0.010 0.000 0.296 132 G HA3 0.644 4.610 3.960 0.010 0.000 0.296 132 G C -1.113 173.718 174.900 -0.114 0.000 1.362 132 G CA -0.431 44.609 45.100 -0.099 0.000 0.809 132 G HN 0.707 nan 8.290 nan 0.000 0.522 133 T N 1.204 115.626 114.554 -0.221 0.000 2.809 133 T HA 0.414 4.770 4.350 0.010 0.000 0.284 133 T C 0.192 174.688 174.700 -0.339 0.000 0.992 133 T CA -0.175 61.673 62.100 -0.421 0.000 0.957 133 T CB 0.955 69.349 68.868 -0.789 0.000 0.942 133 T HN 0.376 nan 8.240 nan 0.000 0.439 134 I N 3.885 124.284 120.570 -0.285 0.000 2.581 134 I HA 0.066 4.242 4.170 0.010 0.000 0.285 134 I C 1.927 177.919 176.117 -0.209 0.000 1.129 134 I CA 0.081 61.229 61.300 -0.253 0.000 1.397 134 I CB 0.818 38.646 38.000 -0.288 0.000 1.399 134 I HN 0.793 nan 8.210 nan 0.000 0.537 135 T N 1.606 116.053 114.554 -0.178 0.000 3.040 135 T HA 0.157 4.513 4.350 0.010 0.000 0.252 135 T C 0.496 175.159 174.700 -0.061 0.000 1.064 135 T CA 0.089 62.139 62.100 -0.084 0.000 1.110 135 T CB 0.518 69.344 68.868 -0.071 0.000 0.921 135 T HN 0.665 nan 8.240 nan 0.000 0.480 136 E N -0.264 119.873 120.200 -0.104 0.000 2.390 136 E HA 0.550 4.906 4.350 0.010 0.000 0.280 136 E C -2.230 174.253 176.600 -0.195 0.000 0.992 136 E CA -0.881 55.461 56.400 -0.097 0.000 0.790 136 E CB 2.695 32.388 29.700 -0.011 0.000 1.248 136 E HN 0.068 nan 8.360 nan 0.000 0.447 137 V N 2.399 122.149 119.914 -0.273 0.000 2.569 137 V HA 0.590 4.716 4.120 0.010 0.000 0.301 137 V C 0.486 176.250 176.094 -0.550 0.000 1.044 137 V CA -0.249 61.785 62.300 -0.444 0.000 0.874 137 V CB 1.295 32.869 31.823 -0.415 0.000 1.002 137 V HN 0.781 nan 8.190 nan 0.000 0.424 138 G N 2.017 110.195 108.800 -1.038 0.000 2.736 138 G HA2 0.394 4.360 3.960 0.010 0.000 0.229 138 G HA3 0.394 4.360 3.960 0.010 0.000 0.229 138 G C 0.093 174.741 174.900 -0.421 0.000 1.380 138 G CA -0.111 44.475 45.100 -0.857 0.000 1.040 138 G HN 0.583 nan 8.290 nan 0.000 0.568 139 D N -0.394 119.923 120.400 -0.138 0.000 2.213 139 D HA 0.061 4.706 4.640 0.010 0.000 0.205 139 D C 0.836 177.218 176.300 0.137 0.000 0.961 139 D CA 1.209 55.238 54.000 0.049 0.000 0.853 139 D CB 0.308 41.172 40.800 0.106 0.000 0.967 139 D HN 0.455 nan 8.370 nan 0.000 0.496 140 D N -1.126 119.358 120.400 0.141 0.000 2.692 140 D HA 0.046 4.692 4.640 0.010 0.000 0.290 140 D C -0.380 176.075 176.300 0.258 0.000 1.455 140 D CA -0.738 53.384 54.000 0.203 0.000 0.796 140 D CB -0.782 40.135 40.800 0.194 0.000 1.131 140 D HN 0.283 nan 8.370 nan 0.000 0.467 141 Y N -1.380 118.946 120.300 0.043 0.000 2.641 141 Y HA 0.650 5.207 4.550 0.011 0.000 0.333 141 Y C -1.481 174.391 175.900 -0.047 0.000 1.174 141 Y CA -1.680 56.423 58.100 0.006 0.000 1.057 141 Y CB 0.804 39.262 38.460 -0.003 0.000 1.322 141 Y HN -0.014 nan 8.280 nan 0.000 0.457 142 V N -1.476 118.439 119.914 0.001 0.000 3.046 142 V HA 0.864 4.990 4.120 0.010 0.000 0.316 142 V C -0.720 175.405 176.094 0.051 0.000 1.104 142 V CA -1.155 61.077 62.300 -0.113 0.000 1.006 142 V CB 1.480 33.182 31.823 -0.202 0.000 1.058 142 V HN 1.096 nan 8.190 nan 0.000 0.440 143 C N 1.928 121.201 119.300 -0.045 0.000 2.382 143 C HA 0.843 5.309 4.460 0.010 0.000 0.327 143 C C 0.062 174.887 174.990 -0.276 0.000 1.250 143 C CA -0.462 58.483 59.018 -0.121 0.000 1.707 143 C CB 0.780 28.469 27.740 -0.085 0.000 2.272 143 C HN 0.798 nan 8.230 nan 0.000 0.506 144 V N 2.727 122.347 119.914 -0.490 0.000 2.495 144 V HA 0.773 4.899 4.120 0.010 0.000 0.298 144 V C 0.197 175.834 176.094 -0.761 0.000 1.031 144 V CA -0.241 61.695 62.300 -0.606 0.000 0.871 144 V CB 1.725 33.125 31.823 -0.705 0.000 0.988 144 V HN 1.051 nan 8.190 nan 0.000 0.432 145 A N 4.119 126.630 122.820 -0.514 0.000 2.303 145 A HA 0.904 5.230 4.320 0.010 0.000 0.320 145 A C -0.698 176.646 177.584 -0.401 0.000 1.192 145 A CA -0.362 51.404 52.037 -0.452 0.000 0.821 145 A CB 0.848 19.797 19.000 -0.084 0.000 1.188 145 A HN 0.977 nan 8.150 nan 0.000 0.492 146 D N 0.933 121.067 120.400 -0.443 0.000 2.851 146 D HA 0.410 5.055 4.640 0.010 0.000 0.339 146 D C -0.878 175.195 176.300 -0.379 0.000 1.347 146 D CA -0.450 53.293 54.000 -0.428 0.000 0.888 146 D CB 0.377 41.142 40.800 -0.058 0.000 1.431 146 D HN 0.433 nan 8.370 nan 0.000 0.509 147 Q N -0.983 118.739 119.800 -0.129 0.000 2.397 147 Q HA 0.529 4.875 4.340 0.010 0.000 0.275 147 Q C -0.831 175.247 176.000 0.130 0.000 1.090 147 Q CA -0.843 54.948 55.803 -0.021 0.000 0.809 147 Q CB 1.834 30.636 28.738 0.106 0.000 1.362 147 Q HN 0.583 nan 8.270 nan 0.000 0.431 148 N N -0.105 118.598 118.700 0.006 0.000 2.829 148 N HA -0.227 4.519 4.740 0.010 0.000 0.250 148 N C -0.951 174.624 175.510 0.108 0.000 1.090 148 N CA 0.934 54.069 53.050 0.141 0.000 0.781 148 N CB -0.795 37.919 38.487 0.379 0.000 1.124 148 N HN 0.701 nan 8.380 nan 0.000 0.559 149 Y N -0.561 119.518 120.300 -0.368 0.000 2.678 149 Y HA 0.432 4.987 4.550 0.009 0.000 0.274 149 Y C 0.911 176.576 175.900 -0.392 0.000 1.114 149 Y CA 0.645 58.541 58.100 -0.339 0.000 1.274 149 Y CB 0.460 38.691 38.460 -0.382 0.000 1.438 149 Y HN -0.058 nan 8.280 nan 0.000 0.493 150 R N -0.830 119.458 120.500 -0.353 0.000 2.750 150 R HA 0.375 4.721 4.340 0.010 0.000 0.281 150 R C -1.246 174.707 176.300 -0.580 0.000 0.972 150 R CA -0.304 55.641 56.100 -0.258 0.000 0.912 150 R CB 0.912 31.289 30.300 0.128 0.000 1.187 150 R HN 0.002 nan 8.270 nan 0.000 0.464 151 F N -0.005 119.874 119.950 -0.117 0.000 2.729 151 F HA 0.210 4.742 4.527 0.009 0.000 0.315 151 F C 0.415 176.144 175.800 -0.119 0.000 1.102 151 F CA -0.620 57.270 58.000 -0.182 0.000 1.204 151 F CB 0.036 38.838 39.000 -0.330 0.000 1.052 151 F HN 0.587 nan 8.300 nan 0.000 0.551 152 H N -0.971 118.156 119.070 0.094 0.000 2.660 152 H HA 0.256 4.817 4.556 0.007 0.000 0.374 152 H C 0.194 175.618 175.328 0.159 0.000 1.291 152 H CA -1.009 55.113 56.048 0.123 0.000 1.437 152 H CB 0.526 30.356 29.762 0.113 0.000 1.509 152 H HN -0.036 nan 8.280 nan 0.000 0.614 153 K N 1.705 122.238 120.400 0.222 0.000 2.349 153 K HA 0.023 4.349 4.320 0.010 0.000 0.288 153 K C -0.849 175.963 176.600 0.353 0.000 1.058 153 K CA -0.559 55.819 56.287 0.151 0.000 0.953 153 K CB 0.298 32.870 32.500 0.119 0.000 0.997 153 K HN 0.450 nan 8.250 nan 0.000 0.477 154 W N 3.721 124.999 121.300 -0.036 0.000 2.322 154 W HA 0.006 4.668 4.660 0.003 0.000 0.328 154 W C 1.061 177.624 176.519 0.072 0.000 1.395 154 W CA -0.331 57.026 57.345 0.021 0.000 1.267 154 W CB 0.008 29.424 29.460 -0.073 0.000 1.259 154 W HN 0.762 nan 8.180 nan 0.000 0.560 155 E N 1.289 121.658 120.200 0.281 0.000 2.072 155 E HA -0.109 4.247 4.350 0.010 0.000 0.190 155 E C 1.231 177.907 176.600 0.126 0.000 0.982 155 E CA 0.958 57.451 56.400 0.154 0.000 0.803 155 E CB 0.234 29.983 29.700 0.081 0.000 0.755 155 E HN 0.296 nan 8.360 nan 0.000 0.453 156 S N -0.179 115.583 115.700 0.105 0.000 3.362 156 S HA 0.141 4.616 4.470 0.010 0.000 0.235 156 S C 0.520 175.212 174.600 0.153 0.000 1.026 156 S CA -0.122 58.124 58.200 0.077 0.000 1.257 156 S CB 0.890 64.087 63.200 -0.005 0.000 1.187 156 S HN 0.130 nan 8.310 nan 0.000 0.660 157 S N 0.600 116.355 115.700 0.091 0.000 2.526 157 S HA 0.461 4.937 4.470 0.010 0.000 0.247 157 S C 0.102 174.668 174.600 -0.056 0.000 1.076 157 S CA -0.349 57.955 58.200 0.174 0.000 1.105 157 S CB -1.564 61.723 63.200 0.146 0.000 0.793 157 S HN 0.980 nan 8.310 nan 0.000 0.458 158 C N -2.238 116.775 119.300 -0.478 0.000 3.312 158 C HA 0.897 5.362 4.460 0.010 0.000 0.332 158 C C 1.393 175.334 174.990 -1.748 0.000 1.340 158 C CA -0.308 58.027 59.018 -1.138 0.000 1.265 158 C CB 1.008 28.379 27.740 -0.615 0.000 1.563 158 C HN 0.329 nan 8.230 nan 0.000 0.471 159 A N 0.156 121.854 122.820 -1.870 0.000 1.930 159 A HA 0.509 4.835 4.320 0.010 0.000 0.215 159 A C 0.493 177.881 177.584 -0.328 0.000 1.176 159 A CA 1.796 53.065 52.037 -1.281 0.000 0.632 159 A CB -0.304 18.344 19.000 -0.588 0.000 0.819 159 A HN 1.788 nan 8.150 nan 0.000 0.445 160 Y N -3.946 116.157 120.300 -0.328 0.000 2.713 160 Y HA 0.664 5.219 4.550 0.009 0.000 0.335 160 Y C -0.823 175.001 175.900 -0.127 0.000 1.222 160 Y CA -1.846 56.162 58.100 -0.153 0.000 1.061 160 Y CB 0.580 39.007 38.460 -0.055 0.000 1.314 160 Y HN -0.138 nan 8.280 nan 0.000 0.453 161 K N 1.586 122.049 120.400 0.105 0.000 2.118 161 K HA 0.743 5.069 4.320 0.010 0.000 0.254 161 K C -1.406 175.317 176.600 0.206 0.000 0.961 161 K CA -0.796 55.544 56.287 0.089 0.000 0.876 161 K CB 1.883 34.384 32.500 0.002 0.000 1.077 161 K HN 0.630 nan 8.250 nan 0.000 0.440 162 L N 1.991 123.328 121.223 0.191 0.000 2.386 162 L HA 0.381 4.727 4.340 0.010 0.000 0.271 162 L C -0.322 176.638 176.870 0.150 0.000 0.993 162 L CA -0.987 53.963 54.840 0.184 0.000 0.819 162 L CB 2.031 44.206 42.059 0.194 0.000 1.294 162 L HN 0.456 nan 8.230 nan 0.000 0.414 163 K N 2.124 122.599 120.400 0.124 0.000 2.484 163 K HA 0.118 4.443 4.320 0.010 0.000 0.280 163 K C -0.753 175.916 176.600 0.115 0.000 1.013 163 K CA -0.048 56.311 56.287 0.119 0.000 1.029 163 K CB 0.525 33.078 32.500 0.090 0.000 0.902 163 K HN 0.199 nan 8.250 nan 0.000 0.481 164 L N 4.847 126.150 121.223 0.133 0.000 2.324 164 L HA 0.191 4.537 4.340 0.010 0.000 0.274 164 L C -0.597 176.381 176.870 0.181 0.000 1.012 164 L CA -0.225 54.707 54.840 0.152 0.000 0.859 164 L CB 0.971 43.108 42.059 0.130 0.000 1.224 164 L HN 0.572 nan 8.230 nan 0.000 0.429 165 D N 2.809 123.299 120.400 0.150 0.000 2.345 165 D HA 0.091 4.737 4.640 0.010 0.000 0.247 165 D C -1.165 175.186 176.300 0.086 0.000 1.108 165 D CA 0.048 54.108 54.000 0.099 0.000 0.894 165 D CB 0.750 41.585 40.800 0.059 0.000 1.203 165 D HN 0.685 nan 8.370 nan 0.000 0.430 166 H N 3.115 122.077 119.070 -0.180 0.000 3.078 166 H HA 0.336 4.898 4.556 0.010 0.000 0.319 166 H C -1.069 174.065 175.328 -0.323 0.000 0.995 166 H CA -0.733 55.032 56.048 -0.471 0.000 1.417 166 H CB 0.439 29.734 29.762 -0.778 0.000 1.598 166 H HN 0.460 nan 8.280 nan 0.000 0.515 167 R N 2.932 123.165 120.500 -0.445 0.000 2.604 167 R HA 0.371 4.717 4.340 0.010 0.000 0.281 167 R C -1.153 174.938 176.300 -0.349 0.000 1.020 167 R CA -0.711 55.155 56.100 -0.389 0.000 0.899 167 R CB 1.108 31.291 30.300 -0.196 0.000 1.205 167 R HN 0.449 nan 8.270 nan 0.000 0.450 168 D N 1.724 121.933 120.400 -0.318 0.000 2.751 168 D HA -0.196 4.450 4.640 0.010 0.000 0.233 168 D C 0.648 176.838 176.300 -0.184 0.000 1.149 168 D CA 1.990 55.867 54.000 -0.204 0.000 0.682 168 D CB -0.949 39.777 40.800 -0.124 0.000 1.068 168 D HN 1.185 nan 8.370 nan 0.000 0.429 169 G N -0.440 108.188 108.800 -0.285 0.000 2.176 169 G HA2 -0.284 3.682 3.960 0.010 0.000 0.252 169 G HA3 -0.284 3.682 3.960 0.010 0.000 0.252 169 G C 0.162 175.034 174.900 -0.046 0.000 1.024 169 G CA 0.337 45.374 45.100 -0.104 0.000 0.755 169 G HN 0.497 nan 8.290 nan 0.000 0.507 170 I N -0.722 119.768 120.570 -0.134 0.000 2.466 170 I HA 0.458 4.634 4.170 0.010 0.000 0.289 170 I C -0.370 175.712 176.117 -0.057 0.000 1.026 170 I CA -1.388 59.900 61.300 -0.020 0.000 1.078 170 I CB 1.413 39.416 38.000 0.005 0.000 1.249 170 I HN 0.151 nan 8.210 nan 0.000 0.429 171 W N 4.977 126.389 121.300 0.188 0.000 2.361 171 W HA 0.511 5.177 4.660 0.009 0.000 0.309 171 W C -0.061 176.547 176.519 0.148 0.000 1.122 171 W CA -0.336 57.107 57.345 0.163 0.000 1.208 171 W CB 1.484 31.017 29.460 0.121 0.000 1.246 171 W HN 0.306 nan 8.180 nan 0.000 0.490 172 T N 4.645 119.395 114.554 0.327 0.000 2.965 172 T HA 0.407 4.763 4.350 0.010 0.000 0.306 172 T C -0.365 174.445 174.700 0.184 0.000 0.991 172 T CA -0.689 61.544 62.100 0.223 0.000 1.001 172 T CB 0.557 69.499 68.868 0.123 0.000 0.984 172 T HN 0.137 nan 8.240 nan 0.000 0.446 173 I N 4.158 124.832 120.570 0.174 0.000 2.452 173 I HA 0.302 4.477 4.170 0.010 0.000 0.287 173 I C -0.076 176.073 176.117 0.053 0.000 1.079 173 I CA -0.145 61.209 61.300 0.091 0.000 1.387 173 I CB 0.348 38.376 38.000 0.047 0.000 1.404 173 I HN 0.474 nan 8.210 nan 0.000 0.522 174 I N 5.687 126.290 120.570 0.056 0.000 2.474 174 I HA 0.225 4.401 4.170 0.010 0.000 0.294 174 I C -0.234 175.921 176.117 0.063 0.000 1.005 174 I CA -0.539 60.787 61.300 0.044 0.000 1.113 174 I CB 1.895 39.926 38.000 0.051 0.000 1.289 174 I HN 0.477 nan 8.210 nan 0.000 0.436 175 D N 5.904 126.348 120.400 0.074 0.000 2.485 175 D HA 0.111 4.757 4.640 0.010 0.000 0.221 175 D C -0.260 176.097 176.300 0.094 0.000 1.112 175 D CA -0.271 53.805 54.000 0.127 0.000 0.911 175 D CB 0.672 41.629 40.800 0.262 0.000 1.019 175 D HN 0.562 nan 8.370 nan 0.000 0.516 176 D N 3.269 123.708 120.400 0.064 0.000 2.501 176 D HA -0.002 4.643 4.640 0.010 0.000 0.226 176 D C 1.635 177.950 176.300 0.025 0.000 1.198 176 D CA -0.362 53.663 54.000 0.042 0.000 0.830 176 D CB 0.128 40.949 40.800 0.036 0.000 1.014 176 D HN 0.198 nan 8.370 nan 0.000 0.496 177 I N 1.036 121.615 120.570 0.015 0.000 2.118 177 I HA -0.179 3.997 4.170 0.010 0.000 0.241 177 I C 0.309 176.417 176.117 -0.015 0.000 1.070 177 I CA 1.228 62.522 61.300 -0.010 0.000 1.327 177 I CB -0.676 37.293 38.000 -0.052 0.000 1.034 177 I HN 0.137 nan 8.210 nan 0.000 0.405 178 D N 1.381 121.770 120.400 -0.018 0.000 2.428 178 D HA 0.327 4.973 4.640 0.010 0.000 0.221 178 D C 0.828 177.127 176.300 -0.001 0.000 1.123 178 D CA 0.024 54.015 54.000 -0.015 0.000 0.869 178 D CB 1.716 42.499 40.800 -0.029 0.000 1.032 178 D HN 0.107 nan 8.370 nan 0.000 0.506 179 A N 2.241 125.062 122.820 0.002 0.000 2.235 179 A HA -0.079 4.246 4.320 0.010 0.000 0.208 179 A C 1.097 178.685 177.584 0.006 0.000 1.172 179 A CA 0.560 52.601 52.037 0.007 0.000 0.786 179 A CB 0.170 19.174 19.000 0.007 0.000 0.804 179 A HN 0.281 nan 8.150 nan 0.000 0.479 180 D N -0.618 119.783 120.400 0.002 0.000 2.340 180 D HA 0.090 4.736 4.640 0.010 0.000 0.217 180 D C 0.374 176.676 176.300 0.004 0.000 1.081 180 D CA 0.388 54.389 54.000 0.002 0.000 0.842 180 D CB 0.328 41.127 40.800 -0.002 0.000 0.934 180 D HN 0.667 nan 8.370 nan 0.000 0.511 181 E N 0.757 120.961 120.200 0.007 0.000 4.090 181 E HA 0.158 4.514 4.350 0.010 0.000 0.235 181 E C -0.440 176.180 176.600 0.033 0.000 1.187 181 E CA -0.187 56.221 56.400 0.013 0.000 1.308 181 E CB 0.338 30.036 29.700 -0.004 0.000 1.222 181 E HN 0.039 nan 8.360 nan 0.000 0.414 182 I N 1.535 122.127 120.570 0.036 0.000 2.752 182 I HA 0.038 4.214 4.170 0.010 0.000 0.287 182 I C 0.391 176.550 176.117 0.071 0.000 1.188 182 I CA 1.030 62.359 61.300 0.049 0.000 1.427 182 I CB 0.687 38.708 38.000 0.034 0.000 1.365 182 I HN 0.320 nan 8.210 nan 0.000 0.585 183 E N 5.796 126.054 120.200 0.097 0.000 2.331 183 E HA 0.571 4.927 4.350 0.010 0.000 0.275 183 E C -1.369 175.256 176.600 0.042 0.000 0.895 183 E CA -0.657 55.818 56.400 0.125 0.000 0.753 183 E CB 2.228 32.099 29.700 0.285 0.000 1.216 183 E HN 0.390 nan 8.360 nan 0.000 0.434 184 I N 4.445 125.001 120.570 -0.024 0.000 2.439 184 I HA 0.324 4.500 4.170 0.010 0.000 0.283 184 I C -2.367 173.625 176.117 -0.209 0.000 1.023 184 I CA -2.240 58.998 61.300 -0.103 0.000 1.100 184 I CB 1.686 39.660 38.000 -0.044 0.000 1.238 184 I HN 0.244 nan 8.210 nan 0.000 0.445 185 P HA 0.164 nan 4.420 nan 0.000 0.269 185 P C 0.926 178.049 177.300 -0.295 0.000 1.209 185 P CA -0.255 62.587 63.100 -0.429 0.000 0.776 185 P CB 0.884 32.304 31.700 -0.467 0.000 0.876 186 L N 0.708 121.695 121.223 -0.393 0.000 2.081 186 L HA -0.054 4.292 4.340 0.010 0.000 0.212 186 L C 1.467 177.880 176.870 -0.762 0.000 1.080 186 L CA 2.049 56.500 54.840 -0.648 0.000 0.754 186 L CB -0.853 40.542 42.059 -1.106 0.000 0.893 186 L HN 0.744 nan 8.230 nan 0.000 0.433 187 G N -2.188 106.247 108.800 -0.608 0.000 2.373 187 G HA2 0.163 4.129 3.960 0.010 0.000 0.250 187 G HA3 0.163 4.129 3.960 0.010 0.000 0.250 187 G C -2.341 172.557 174.900 -0.003 0.000 1.304 187 G CA -0.370 44.432 45.100 -0.497 0.000 0.948 187 G HN 0.166 nan 8.290 nan 0.000 0.474 188 W N -0.746 120.661 121.300 0.179 0.000 3.213 188 W HA 0.788 5.455 4.660 0.012 0.000 0.318 188 W C -1.144 175.451 176.519 0.127 0.000 1.248 188 W CA -1.418 56.009 57.345 0.137 0.000 1.187 188 W CB 0.856 30.326 29.460 0.016 0.000 1.403 188 W HN 0.438 nan 8.180 nan 0.000 0.556 189 L N 3.421 124.771 121.223 0.212 0.000 2.312 189 L HA 0.720 5.066 4.340 0.010 0.000 0.281 189 L C 0.706 177.415 176.870 -0.269 0.000 1.070 189 L CA -0.607 54.182 54.840 -0.085 0.000 0.805 189 L CB 1.446 43.413 42.059 -0.153 0.000 1.174 189 L HN 0.659 nan 8.230 nan 0.000 0.434 190 T N -1.560 112.787 114.554 -0.344 0.000 2.940 190 T HA 0.670 5.025 4.350 0.010 0.000 0.288 190 T C -0.575 173.773 174.700 -0.586 0.000 1.045 190 T CA -0.574 61.301 62.100 -0.374 0.000 1.018 190 T CB 1.484 70.350 68.868 -0.004 0.000 1.151 190 T HN 0.199 nan 8.240 nan 0.000 0.529 191 F N 0.994 121.081 119.950 0.229 0.000 2.564 191 F HA 0.430 4.962 4.527 0.009 0.000 0.361 191 F C -2.607 173.393 175.800 0.334 0.000 1.161 191 F CA -2.449 55.744 58.000 0.322 0.000 1.198 191 F CB 0.864 39.969 39.000 0.175 0.000 1.424 191 F HN 0.311 nan 8.300 nan 0.000 0.517 192 P HA 0.270 nan 4.420 nan 0.000 0.271 192 P C 0.937 178.408 177.300 0.285 0.000 1.216 192 P CA 0.474 63.712 63.100 0.231 0.000 0.771 192 P CB 1.124 32.882 31.700 0.096 0.000 0.864 193 G N 1.792 110.724 108.800 0.221 0.000 2.179 193 G HA2 -0.259 3.707 3.960 0.010 0.000 0.260 193 G HA3 -0.259 3.707 3.960 0.010 0.000 0.260 193 G C 0.300 175.359 174.900 0.265 0.000 0.977 193 G CA -0.115 45.105 45.100 0.200 0.000 0.641 193 G HN 0.702 nan 8.290 nan 0.000 0.533 194 R N 0.892 121.575 120.500 0.305 0.000 2.272 194 R HA 0.734 5.080 4.340 0.010 0.000 0.323 194 R C 0.517 176.851 176.300 0.057 0.000 1.002 194 R CA 0.150 56.331 56.100 0.134 0.000 0.900 194 R CB 0.225 30.469 30.300 -0.093 0.000 1.151 194 R HN 0.804 nan 8.270 nan 0.000 0.507 195 A N 4.011 126.850 122.820 0.033 0.000 2.445 195 A HA 0.270 4.595 4.320 0.010 0.000 0.242 195 A C -0.242 177.321 177.584 -0.036 0.000 1.075 195 A CA -0.443 51.603 52.037 0.014 0.000 0.777 195 A CB 0.082 19.089 19.000 0.013 0.000 1.013 195 A HN 0.834 nan 8.150 nan 0.000 0.493 196 N N 1.001 119.684 118.700 -0.028 0.000 2.283 196 N HA 0.004 4.750 4.740 0.010 0.000 0.236 196 N C 0.284 175.746 175.510 -0.080 0.000 1.252 196 N CA 0.558 53.566 53.050 -0.069 0.000 0.856 196 N CB 0.196 38.668 38.487 -0.025 0.000 1.099 196 N HN 0.603 nan 8.380 nan 0.000 0.444 197 R N 1.085 121.515 120.500 -0.117 0.000 2.615 197 R HA 0.291 4.637 4.340 0.010 0.000 0.270 197 R C -2.039 174.223 176.300 -0.064 0.000 1.081 197 R CA -1.278 54.765 56.100 -0.095 0.000 1.154 197 R CB -0.158 30.069 30.300 -0.122 0.000 1.063 197 R HN 0.370 nan 8.270 nan 0.000 0.519 198 P HA 0.022 nan 4.420 nan 0.000 0.271 198 P C -0.971 176.309 177.300 -0.033 0.000 1.220 198 P CA 0.018 63.098 63.100 -0.032 0.000 0.768 198 P CB 0.439 32.123 31.700 -0.026 0.000 0.848 199 E N 1.701 121.887 120.200 -0.023 0.000 2.417 199 E HA 0.284 4.640 4.350 0.010 0.000 0.261 199 E C 1.247 177.832 176.600 -0.024 0.000 1.000 199 E CA 0.977 57.365 56.400 -0.020 0.000 0.919 199 E CB -0.237 29.459 29.700 -0.005 0.000 0.955 199 E HN 0.763 nan 8.360 nan 0.000 0.455 200 G N 2.116 110.897 108.800 -0.030 0.000 2.157 200 G HA2 -0.280 3.686 3.960 0.010 0.000 0.248 200 G HA3 -0.280 3.686 3.960 0.010 0.000 0.248 200 G C 0.347 175.228 174.900 -0.031 0.000 0.979 200 G CA -0.137 44.944 45.100 -0.032 0.000 0.650 200 G HN 0.772 nan 8.290 nan 0.000 0.529 201 A N 0.541 123.339 122.820 -0.036 0.000 2.386 201 A HA 0.728 5.054 4.320 0.010 0.000 0.248 201 A C -0.881 176.681 177.584 -0.037 0.000 1.082 201 A CA -0.325 51.690 52.037 -0.037 0.000 0.789 201 A CB 0.184 19.157 19.000 -0.045 0.000 1.025 201 A HN 0.305 nan 8.150 nan 0.000 0.490 202 P HA 0.411 nan 4.420 nan 0.000 0.276 202 P C -2.654 174.628 177.300 -0.031 0.000 1.252 202 P CA -1.379 61.706 63.100 -0.025 0.000 0.802 202 P CB -0.344 31.346 31.700 -0.016 0.000 1.035 203 P HA 0.034 nan 4.420 nan 0.000 0.271 203 P C -0.079 177.212 177.300 -0.014 0.000 1.216 203 P CA -0.149 62.937 63.100 -0.024 0.000 0.776 203 P CB 0.307 32.006 31.700 -0.002 0.000 0.881 204 V N -0.097 119.803 119.914 -0.023 0.000 3.185 204 V HA 0.606 4.732 4.120 0.010 0.000 0.305 204 V C 0.208 176.309 176.094 0.011 0.000 1.090 204 V CA -0.746 61.545 62.300 -0.014 0.000 1.107 204 V CB -0.059 31.745 31.823 -0.031 0.000 1.061 204 V HN 0.747 nan 8.190 nan 0.000 0.480 205 A N 2.901 125.730 122.820 0.014 0.000 2.324 205 A HA 0.809 5.135 4.320 0.010 0.000 0.330 205 A C -0.705 176.900 177.584 0.036 0.000 1.165 205 A CA -0.709 51.346 52.037 0.029 0.000 0.813 205 A CB 0.854 19.868 19.000 0.023 0.000 1.197 205 A HN 0.821 nan 8.150 nan 0.000 0.484 206 L N 1.993 123.251 121.223 0.059 0.000 2.360 206 L HA 0.291 4.637 4.340 0.010 0.000 0.271 206 L C 0.958 177.876 176.870 0.079 0.000 1.057 206 L CA -0.280 54.605 54.840 0.076 0.000 0.803 206 L CB 0.707 42.819 42.059 0.089 0.000 1.207 206 L HN 0.775 nan 8.230 nan 0.000 0.445 207 H N 4.843 123.905 119.070 -0.012 0.000 3.034 207 H HA 0.016 4.578 4.556 0.010 0.000 0.324 207 H C -1.688 173.559 175.328 -0.135 0.000 1.015 207 H CA -0.949 55.068 56.048 -0.051 0.000 1.429 207 H CB 1.278 31.014 29.762 -0.043 0.000 1.429 207 H HN 0.380 nan 8.280 nan 0.000 0.585 208 P HA -0.187 nan 4.420 nan 0.000 0.218 208 P C 1.370 178.361 177.300 -0.515 0.000 1.146 208 P CA 1.676 64.371 63.100 -0.675 0.000 0.813 208 P CB 0.028 31.431 31.700 -0.495 0.000 0.778 209 S N -0.895 114.829 115.700 0.040 0.000 2.547 209 S HA -0.040 4.436 4.470 0.010 0.000 0.235 209 S C 1.567 176.183 174.600 0.027 0.000 0.980 209 S CA 0.503 58.733 58.200 0.051 0.000 0.941 209 S CB -1.341 61.921 63.200 0.104 0.000 0.763 209 S HN 0.141 nan 8.310 nan 0.000 0.532 210 L N 1.020 122.268 121.223 0.041 0.000 2.685 210 L HA 0.327 4.672 4.340 0.010 0.000 0.233 210 L C 0.583 177.561 176.870 0.181 0.000 1.173 210 L CA -0.303 54.591 54.840 0.089 0.000 0.961 210 L CB -0.439 41.674 42.059 0.090 0.000 1.217 210 L HN 0.371 nan 8.230 nan 0.000 0.478 211 H N -0.624 118.491 119.070 0.074 0.000 2.671 211 H HA 0.017 4.579 4.556 0.010 0.000 0.372 211 H C -0.262 175.148 175.328 0.136 0.000 1.227 211 H CA -0.931 55.164 56.048 0.079 0.000 1.426 211 H CB 0.952 30.744 29.762 0.050 0.000 1.480 211 H HN -0.066 nan 8.280 nan 0.000 0.611 212 F N 2.034 122.044 119.950 0.101 0.000 2.538 212 F HA 0.077 4.610 4.527 0.011 0.000 0.371 212 F C -0.048 175.758 175.800 0.010 0.000 1.087 212 F CA -0.673 57.345 58.000 0.030 0.000 1.250 212 F CB 0.161 39.153 39.000 -0.014 0.000 1.110 212 F HN 0.316 nan 8.300 nan 0.000 0.570 213 K N 5.520 125.636 120.400 -0.474 0.000 2.349 213 K HA 0.066 4.392 4.320 0.010 0.000 0.289 213 K C -0.050 175.952 176.600 -0.997 0.000 1.064 213 K CA -0.264 55.704 56.287 -0.532 0.000 0.947 213 K CB 0.390 32.714 32.500 -0.294 0.000 1.007 213 K HN 0.661 nan 8.250 nan 0.000 0.478 214 E N 4.536 124.368 120.200 -0.613 0.000 2.900 214 E HA -0.104 4.252 4.350 0.010 0.000 0.259 214 E C -1.900 174.457 176.600 -0.405 0.000 0.918 214 E CA -0.796 55.324 56.400 -0.466 0.000 0.960 214 E CB 0.259 29.833 29.700 -0.210 0.000 0.908 214 E HN 0.310 nan 8.360 nan 0.000 0.511 215 P HA 0.197 nan 4.420 nan 0.000 0.276 215 P C -2.507 174.751 177.300 -0.069 0.000 1.252 215 P CA -1.288 61.712 63.100 -0.167 0.000 0.802 215 P CB -0.056 31.620 31.700 -0.040 0.000 1.035 216 P HA 0.157 nan 4.420 nan 0.000 0.272 216 P C -0.419 176.911 177.300 0.050 0.000 1.230 216 P CA -0.146 62.971 63.100 0.028 0.000 0.788 216 P CB 0.517 32.254 31.700 0.061 0.000 0.949 217 K N 2.057 122.508 120.400 0.085 0.000 2.436 217 K HA 0.164 4.490 4.320 0.010 0.000 0.275 217 K C -1.838 174.852 176.600 0.150 0.000 0.999 217 K CA -1.197 55.161 56.287 0.118 0.000 0.980 217 K CB -0.601 31.983 32.500 0.139 0.000 0.919 217 K HN 0.436 nan 8.250 nan 0.000 0.484 218 P HA -0.051 nan 4.420 nan 0.000 0.268 218 P C -1.407 176.096 177.300 0.340 0.000 1.204 218 P CA 0.179 63.386 63.100 0.178 0.000 0.768 218 P CB 0.190 32.015 31.700 0.208 0.000 0.842 219 Y N 1.207 121.613 120.300 0.178 0.000 2.512 219 Y HA 0.736 5.292 4.550 0.010 0.000 0.348 219 Y C -1.655 174.192 175.900 -0.088 0.000 0.990 219 Y CA -1.757 56.442 58.100 0.164 0.000 1.033 219 Y CB 1.666 40.192 38.460 0.110 0.000 1.259 219 Y HN 0.150 nan 8.280 nan 0.000 0.461 220 L N 5.030 126.411 121.223 0.265 0.000 2.427 220 L HA 0.526 4.872 4.340 0.010 0.000 0.264 220 L C -1.816 175.197 176.870 0.238 0.000 0.989 220 L CA -0.658 54.172 54.840 -0.016 0.000 0.865 220 L CB 1.202 42.981 42.059 -0.466 0.000 1.209 220 L HN 0.796 nan 8.230 nan 0.000 0.430 221 L N 4.248 125.623 121.223 0.254 0.000 2.322 221 L HA 0.560 4.906 4.340 0.010 0.000 0.281 221 L C 0.175 177.040 176.870 -0.008 0.000 1.014 221 L CA -0.745 54.154 54.840 0.099 0.000 0.815 221 L CB 1.858 43.869 42.059 -0.081 0.000 1.247 221 L HN 0.562 nan 8.230 nan 0.000 0.421 222 R N 3.635 124.059 120.500 -0.127 0.000 2.347 222 R HA 0.387 4.732 4.340 0.010 0.000 0.304 222 R C -0.756 175.296 176.300 -0.413 0.000 1.072 222 R CA -0.158 55.615 56.100 -0.545 0.000 0.980 222 R CB 0.586 30.549 30.300 -0.563 0.000 0.986 222 R HN 0.602 nan 8.270 nan 0.000 0.448 223 R N 2.947 123.107 120.500 -0.566 0.000 2.807 223 R HA 0.339 4.685 4.340 0.010 0.000 0.276 223 R C -1.113 175.048 176.300 -0.232 0.000 0.979 223 R CA -1.104 54.750 56.100 -0.409 0.000 0.928 223 R CB 1.955 31.930 30.300 -0.541 0.000 1.191 223 R HN 0.593 nan 8.270 nan 0.000 0.471 224 N N 0.851 119.541 118.700 -0.017 0.000 2.372 224 N HA 0.319 5.065 4.740 0.010 0.000 0.285 224 N C -1.561 174.111 175.510 0.271 0.000 1.008 224 N CA -0.399 52.721 53.050 0.117 0.000 0.880 224 N CB 1.140 39.659 38.487 0.053 0.000 1.239 224 N HN 0.278 nan 8.380 nan 0.000 0.484 225 F N 2.693 122.733 119.950 0.150 0.000 2.483 225 F HA 0.514 5.047 4.527 0.010 0.000 0.329 225 F C -0.520 175.312 175.800 0.054 0.000 1.064 225 F CA -1.526 56.555 58.000 0.134 0.000 0.986 225 F CB 1.021 40.113 39.000 0.153 0.000 1.218 225 F HN 0.269 nan 8.300 nan 0.000 0.484 226 L N 3.861 124.605 121.223 -0.798 0.000 2.709 226 L HA 0.436 4.782 4.340 0.010 0.000 0.236 226 L C -2.868 173.375 176.870 -1.045 0.000 1.266 226 L CA -1.625 52.817 54.840 -0.664 0.000 0.987 226 L CB -0.584 41.283 42.059 -0.319 0.000 1.306 226 L HN 0.286 nan 8.230 nan 0.000 0.467 227 P HA 0.204 nan 4.420 nan 0.000 0.276 227 P C 0.681 177.758 177.300 -0.370 0.000 1.243 227 P CA 0.196 62.835 63.100 -0.767 0.000 0.768 227 P CB 1.270 32.736 31.700 -0.389 0.000 0.856 228 T N -1.029 113.366 114.554 -0.265 0.000 3.010 228 T HA 0.171 4.527 4.350 0.010 0.000 0.257 228 T C 0.353 174.992 174.700 -0.101 0.000 1.020 228 T CA 0.011 62.019 62.100 -0.154 0.000 0.938 228 T CB -0.028 68.768 68.868 -0.121 0.000 1.049 228 T HN 0.390 nan 8.240 nan 0.000 0.522 229 E N 1.699 121.841 120.200 -0.096 0.000 2.873 229 E HA 0.396 4.752 4.350 0.010 0.000 0.232 229 E C -1.243 175.302 176.600 -0.092 0.000 1.123 229 E CA -0.322 56.035 56.400 -0.072 0.000 0.809 229 E CB 1.420 31.089 29.700 -0.051 0.000 1.366 229 E HN 0.203 nan 8.360 nan 0.000 0.400 230 S N 2.353 117.998 115.700 -0.092 0.000 2.480 230 S HA 0.297 4.773 4.470 0.010 0.000 0.286 230 S C -0.330 174.223 174.600 -0.079 0.000 1.180 230 S CA -0.658 57.474 58.200 -0.113 0.000 1.075 230 S CB 0.505 63.648 63.200 -0.096 0.000 0.996 230 S HN 0.245 nan 8.310 nan 0.000 0.487 231 K N 3.221 123.559 120.400 -0.103 0.000 2.201 231 K HA 0.479 4.805 4.320 0.010 0.000 0.278 231 K C 0.856 177.482 176.600 0.043 0.000 1.027 231 K CA -0.357 55.915 56.287 -0.024 0.000 0.909 231 K CB 1.371 33.865 32.500 -0.011 0.000 1.062 231 K HN 0.656 nan 8.250 nan 0.000 0.465 232 A N 3.747 126.626 122.820 0.099 0.000 1.855 232 A HA -0.025 4.301 4.320 0.010 0.000 0.213 232 A C 0.261 178.005 177.584 0.266 0.000 1.195 232 A CA 1.104 53.227 52.037 0.143 0.000 0.610 232 A CB -0.079 18.976 19.000 0.091 0.000 0.837 232 A HN 0.691 nan 8.150 nan 0.000 0.444 233 N N -0.766 118.079 118.700 0.242 0.000 2.399 233 N HA 0.424 5.170 4.740 0.010 0.000 0.280 233 N C 0.088 175.753 175.510 0.259 0.000 1.008 233 N CA -0.482 52.705 53.050 0.228 0.000 0.894 233 N CB 1.298 39.837 38.487 0.087 0.000 1.273 233 N HN 0.631 nan 8.380 nan 0.000 0.486 234 W N 1.381 122.699 121.300 0.030 0.000 3.283 234 W HA 0.403 5.069 4.660 0.010 0.000 0.235 234 W C -0.648 175.880 176.519 0.015 0.000 1.123 234 W CA -0.098 57.258 57.345 0.019 0.000 1.534 234 W CB 0.043 29.517 29.460 0.023 0.000 0.839 234 W HN 0.119 nan 8.180 nan 0.000 0.734 235 L N 3.769 124.780 121.223 -0.353 0.000 2.313 235 L HA 0.129 4.475 4.340 0.010 0.000 0.282 235 L C 0.304 177.075 176.870 -0.165 0.000 1.092 235 L CA -0.091 54.560 54.840 -0.315 0.000 0.831 235 L CB 0.240 41.981 42.059 -0.529 0.000 1.159 235 L HN -0.255 nan 8.230 nan 0.000 0.442 236 D N 4.323 124.665 120.400 -0.097 0.000 2.389 236 D HA -0.025 4.621 4.640 0.010 0.000 0.263 236 D C 0.920 177.174 176.300 -0.076 0.000 1.255 236 D CA 0.024 53.986 54.000 -0.064 0.000 0.914 236 D CB 0.919 41.694 40.800 -0.042 0.000 1.116 236 D HN 0.350 nan 8.370 nan 0.000 0.502 237 M N 3.072 122.633 119.600 -0.066 0.000 2.562 237 M HA -0.065 4.421 4.480 0.010 0.000 0.257 237 M C 1.122 177.393 176.300 -0.048 0.000 1.099 237 M CA 0.463 55.727 55.300 -0.060 0.000 1.099 237 M CB -0.652 31.917 32.600 -0.052 0.000 1.427 237 M HN 0.315 nan 8.290 nan 0.000 0.489 238 N N 1.217 119.892 118.700 -0.042 0.000 2.300 238 N HA -0.050 4.696 4.740 0.010 0.000 0.179 238 N C 0.693 176.178 175.510 -0.043 0.000 1.016 238 N CA 0.445 53.472 53.050 -0.038 0.000 0.876 238 N CB -0.036 38.432 38.487 -0.032 0.000 0.979 238 N HN 0.246 nan 8.380 nan 0.000 0.432 239 N N 1.029 119.701 118.700 -0.047 0.000 2.405 239 N HA 0.055 4.801 4.740 0.010 0.000 0.260 239 N C -2.007 173.473 175.510 -0.051 0.000 1.152 239 N CA -1.392 51.629 53.050 -0.049 0.000 0.948 239 N CB 1.281 39.739 38.487 -0.049 0.000 1.111 239 N HN 0.041 nan 8.380 nan 0.000 0.485 240 P HA -0.076 nan 4.420 nan 0.000 0.218 240 P C 0.868 178.158 177.300 -0.017 0.000 1.148 240 P CA 1.014 64.093 63.100 -0.036 0.000 0.822 240 P CB 0.235 31.909 31.700 -0.043 0.000 0.784 241 A N 0.378 123.189 122.820 -0.016 0.000 1.883 241 A HA -0.250 4.076 4.320 0.010 0.000 0.217 241 A C 2.156 179.701 177.584 -0.065 0.000 1.186 241 A CA 1.773 53.818 52.037 0.013 0.000 0.624 241 A CB -1.275 17.732 19.000 0.012 0.000 0.822 241 A HN 0.187 nan 8.150 nan 0.000 0.444 242 E N -0.948 119.184 120.200 -0.114 0.000 2.110 242 E HA -0.188 4.168 4.350 0.010 0.000 0.193 242 E C 2.322 178.871 176.600 -0.084 0.000 0.988 242 E CA 0.956 57.261 56.400 -0.158 0.000 0.804 242 E CB -0.175 29.424 29.700 -0.167 0.000 0.745 242 E HN 0.554 nan 8.360 nan 0.000 0.458 243 R N 0.814 121.278 120.500 -0.061 0.000 2.066 243 R HA -0.108 4.238 4.340 0.010 0.000 0.232 243 R C 2.378 178.660 176.300 -0.030 0.000 1.131 243 R CA 0.934 57.005 56.100 -0.048 0.000 0.955 243 R CB -0.159 30.116 30.300 -0.042 0.000 0.851 243 R HN 0.164 nan 8.270 nan 0.000 0.432 244 L N -0.235 120.991 121.223 0.005 0.000 2.046 244 L HA -0.185 4.161 4.340 0.010 0.000 0.208 244 L C 2.327 179.201 176.870 0.007 0.000 1.077 244 L CA 1.176 56.042 54.840 0.044 0.000 0.747 244 L CB -0.465 41.688 42.059 0.156 0.000 0.896 244 L HN 0.201 nan 8.230 nan 0.000 0.432 245 F N 0.137 119.925 119.950 -0.270 0.000 2.095 245 F HA -0.252 4.281 4.527 0.010 0.000 0.298 245 F C 2.241 177.909 175.800 -0.221 0.000 1.104 245 F CA 1.737 59.453 58.000 -0.473 0.000 1.232 245 F CB -0.209 38.372 39.000 -0.699 0.000 0.987 245 F HN -0.242 nan 8.300 nan 0.000 0.475 246 V N 0.255 120.133 119.914 -0.060 0.000 2.427 246 V HA -0.274 3.852 4.120 0.010 0.000 0.248 246 V C 2.174 178.179 176.094 -0.149 0.000 1.051 246 V CA 2.194 64.431 62.300 -0.104 0.000 1.048 246 V CB -0.705 31.071 31.823 -0.077 0.000 0.666 246 V HN 0.347 nan 8.190 nan 0.000 0.456 247 E N -0.366 119.751 120.200 -0.138 0.000 2.265 247 E HA -0.254 4.102 4.350 0.010 0.000 0.196 247 E C 2.167 178.643 176.600 -0.208 0.000 0.996 247 E CA 1.194 57.515 56.400 -0.132 0.000 0.832 247 E CB 0.064 29.709 29.700 -0.092 0.000 0.756 247 E HN 0.604 nan 8.360 nan 0.000 0.491 248 E N -0.480 119.502 120.200 -0.364 0.000 2.075 248 E HA -0.067 4.289 4.350 0.010 0.000 0.190 248 E C 1.042 177.239 176.600 -0.671 0.000 0.969 248 E CA 1.064 57.104 56.400 -0.599 0.000 0.815 248 E CB 0.130 29.291 29.700 -0.898 0.000 0.776 248 E HN 0.101 nan 8.360 nan 0.000 0.457 249 F N -0.864 118.918 119.950 -0.279 0.000 2.485 249 F HA 0.592 5.125 4.527 0.010 0.000 0.274 249 F C 1.204 176.909 175.800 -0.157 0.000 0.963 249 F CA 0.726 58.583 58.000 -0.239 0.000 1.169 249 F CB -0.123 38.651 39.000 -0.376 0.000 1.145 249 F HN 0.108 nan 8.300 nan 0.000 0.682 250 G N -0.212 108.607 108.800 0.031 0.000 2.361 250 G HA2 0.194 4.160 3.960 0.010 0.000 0.305 250 G HA3 0.194 4.160 3.960 0.010 0.000 0.305 250 G C -0.937 173.991 174.900 0.046 0.000 1.367 250 G CA -1.045 44.073 45.100 0.030 0.000 0.951 250 G HN -0.031 nan 8.290 nan 0.000 0.615 263 V N 1.480 121.498 119.914 0.174 0.000 3.211 263 V HA 1.010 5.136 4.120 0.010 0.000 0.319 263 V C 0.011 176.317 176.094 0.353 0.000 1.096 263 V CA -0.375 62.107 62.300 0.304 0.000 1.029 263 V CB 2.033 34.146 31.823 0.483 0.000 1.137 263 V HN 0.993 nan 8.190 nan 0.000 0.453 264 S N 0.432 116.343 115.700 0.352 0.000 2.569 264 S HA 0.917 5.393 4.470 0.010 0.000 0.280 264 S C -1.331 173.430 174.600 0.268 0.000 1.111 264 S CA -0.327 57.997 58.200 0.207 0.000 0.887 264 S CB 1.605 64.782 63.200 -0.038 0.000 1.095 264 S HN 1.710 nan 8.310 nan 0.000 0.476 265 Y N 0.245 120.493 120.300 -0.086 0.000 2.779 265 Y HA 0.668 5.224 4.550 0.010 0.000 0.340 265 Y C -2.478 173.285 175.900 -0.227 0.000 1.252 265 Y CA -1.463 56.586 58.100 -0.085 0.000 1.072 265 Y CB 0.285 38.831 38.460 0.143 0.000 1.343 265 Y HN 0.546 nan 8.280 nan 0.000 0.450 266 Y N 1.207 121.501 120.300 -0.011 0.000 2.360 266 Y HA 0.506 5.062 4.550 0.010 0.000 0.337 266 Y C -0.129 175.784 175.900 0.021 0.000 1.039 266 Y CA -0.699 57.340 58.100 -0.102 0.000 1.109 266 Y CB 1.981 40.425 38.460 -0.028 0.000 1.201 266 Y HN 0.673 nan 8.280 nan 0.000 0.458 267 E N 2.317 122.581 120.200 0.108 0.000 2.165 267 E HA 0.454 4.810 4.350 0.010 0.000 0.266 267 E C -1.139 175.613 176.600 0.254 0.000 0.889 267 E CA -0.588 55.947 56.400 0.226 0.000 0.756 267 E CB 0.984 30.802 29.700 0.198 0.000 1.131 267 E HN 0.658 nan 8.360 nan 0.000 0.411 268 S N 3.368 119.157 115.700 0.149 0.000 2.651 268 S HA 0.449 4.925 4.470 0.010 0.000 0.291 268 S C 0.052 174.545 174.600 -0.177 0.000 1.141 268 S CA -0.942 57.225 58.200 -0.055 0.000 1.027 268 S CB 1.125 64.349 63.200 0.040 0.000 1.043 268 S HN 0.632 nan 8.310 nan 0.000 0.530 269 N N -0.121 118.225 118.700 -0.590 0.000 2.447 269 N HA 0.195 4.941 4.740 0.010 0.000 0.271 269 N C 0.510 176.005 175.510 -0.026 0.000 1.226 269 N CA -0.457 52.364 53.050 -0.382 0.000 0.980 269 N CB -0.370 37.740 38.487 -0.628 0.000 1.206 269 N HN 0.852 nan 8.380 nan 0.000 0.558 270 H N -1.055 117.999 119.070 -0.028 0.000 2.387 270 H HA -0.062 4.500 4.556 0.010 0.000 0.299 270 H C 1.373 176.766 175.328 0.108 0.000 1.090 270 H CA 2.041 58.139 56.048 0.083 0.000 1.332 270 H CB 0.150 29.964 29.762 0.086 0.000 1.386 270 H HN 0.776 nan 8.280 nan 0.000 0.516 271 E N -0.378 119.834 120.200 0.021 0.000 2.106 271 E HA -0.148 4.208 4.350 0.010 0.000 0.192 271 E C 1.970 178.487 176.600 -0.138 0.000 0.984 271 E CA 1.083 57.448 56.400 -0.057 0.000 0.806 271 E CB -0.637 29.063 29.700 -0.000 0.000 0.750 271 E HN 0.523 nan 8.360 nan 0.000 0.458 272 F N 0.217 120.018 119.950 -0.248 0.000 2.134 272 F HA -0.168 4.365 4.527 0.010 0.000 0.299 272 F C 2.316 177.923 175.800 -0.322 0.000 1.097 272 F CA 2.219 60.002 58.000 -0.362 0.000 1.264 272 F CB -0.561 38.187 39.000 -0.420 0.000 1.001 272 F HN 0.261 nan 8.300 nan 0.000 0.479 273 H N 0.112 119.024 119.070 -0.264 0.000 2.357 273 H HA -0.103 4.459 4.556 0.010 0.000 0.301 273 H C 2.052 177.156 175.328 -0.374 0.000 1.082 273 H CA 2.336 58.226 56.048 -0.263 0.000 1.342 273 H CB -0.444 29.314 29.762 -0.005 0.000 1.389 273 H HN 0.363 nan 8.280 nan 0.000 0.511 274 L N -0.145 120.785 121.223 -0.489 0.000 2.083 274 L HA -0.160 4.186 4.340 0.010 0.000 0.209 274 L C 2.801 179.306 176.870 -0.608 0.000 1.083 274 L CA 1.675 56.220 54.840 -0.492 0.000 0.752 274 L CB -0.440 41.454 42.059 -0.274 0.000 0.899 274 L HN 0.286 nan 8.230 nan 0.000 0.433 275 R N -0.364 119.716 120.500 -0.701 0.000 2.081 275 R HA -0.158 4.188 4.340 0.010 0.000 0.235 275 R C 2.426 178.037 176.300 -1.148 0.000 1.131 275 R CA 1.880 57.394 56.100 -0.977 0.000 0.960 275 R CB -0.390 29.312 30.300 -0.998 0.000 0.856 275 R HN 0.366 nan 8.270 nan 0.000 0.436 276 C N -0.618 117.998 119.300 -1.140 0.000 2.446 276 C HA -0.017 4.449 4.460 0.010 0.000 0.277 276 C C 2.583 176.740 174.990 -1.388 0.000 1.275 276 C CA 0.431 58.733 59.018 -1.192 0.000 1.727 276 C CB -0.606 26.541 27.740 -0.987 0.000 2.010 276 C HN 0.364 nan 8.230 nan 0.000 0.486 277 V N 1.515 120.752 119.914 -1.128 0.000 2.295 277 V HA -0.214 3.912 4.120 0.010 0.000 0.246 277 V C 2.730 178.432 176.094 -0.654 0.000 1.049 277 V CA 2.339 64.094 62.300 -0.907 0.000 1.024 277 V CB -1.306 30.168 31.823 -0.582 0.000 0.648 277 V HN 0.600 nan 8.190 nan 0.000 0.447 278 A N -1.037 121.453 122.820 -0.550 0.000 1.873 278 A HA -0.190 4.136 4.320 0.010 0.000 0.215 278 A C 2.157 179.660 177.584 -0.135 0.000 1.186 278 A CA 1.716 53.565 52.037 -0.314 0.000 0.616 278 A CB -0.753 18.100 19.000 -0.245 0.000 0.823 278 A HN 0.514 nan 8.150 nan 0.000 0.442 279 Y N 0.250 120.304 120.300 -0.410 0.000 2.181 279 Y HA -0.083 4.473 4.550 0.009 0.000 0.288 279 Y C 2.827 178.521 175.900 -0.342 0.000 1.146 279 Y CA 0.433 58.356 58.100 -0.295 0.000 1.164 279 Y CB -1.432 36.781 38.460 -0.413 0.000 0.982 279 Y HN 0.307 nan 8.280 nan 0.000 0.515 280 G N -1.151 107.456 108.800 -0.321 0.000 2.421 280 G HA2 -0.222 3.744 3.960 0.010 0.000 0.216 280 G HA3 -0.222 3.744 3.960 0.010 0.000 0.216 280 G C 1.808 176.691 174.900 -0.029 0.000 1.171 280 G CA 1.556 46.513 45.100 -0.240 0.000 0.775 280 G HN 0.344 nan 8.290 nan 0.000 0.543 281 T N 0.762 115.300 114.554 -0.028 0.000 2.788 281 T HA -0.116 4.240 4.350 0.010 0.000 0.268 281 T C 2.483 177.228 174.700 0.075 0.000 1.044 281 T CA 1.617 63.759 62.100 0.071 0.000 1.139 281 T CB -0.169 68.660 68.868 -0.065 0.000 0.867 281 T HN 0.366 nan 8.240 nan 0.000 0.454 282 Q N 0.173 119.965 119.800 -0.014 0.000 2.079 282 Q HA 0.092 4.437 4.340 0.010 0.000 0.200 282 Q C 2.371 178.298 176.000 -0.120 0.000 0.974 282 Q CA 0.979 56.765 55.803 -0.028 0.000 0.840 282 Q CB -0.263 28.519 28.738 0.073 0.000 0.898 282 Q HN 0.444 nan 8.270 nan 0.000 0.430 283 L N -0.471 120.626 121.223 -0.210 0.000 2.093 283 L HA -0.218 4.128 4.340 0.010 0.000 0.208 283 L C 2.421 179.433 176.870 0.236 0.000 1.085 283 L CA 1.269 56.001 54.840 -0.180 0.000 0.755 283 L CB -0.432 41.329 42.059 -0.496 0.000 0.904 283 L HN 0.335 nan 8.230 nan 0.000 0.435 284 H N 0.229 119.427 119.070 0.214 0.000 2.289 284 H HA -0.208 4.354 4.556 0.009 0.000 0.296 284 H C 2.144 177.671 175.328 0.331 0.000 1.091 284 H CA 1.857 58.137 56.048 0.387 0.000 1.274 284 H CB -0.015 29.965 29.762 0.364 0.000 1.364 284 H HN 0.291 nan 8.280 nan 0.000 0.490 285 A N 0.322 123.253 122.820 0.185 0.000 1.940 285 A HA -0.138 4.188 4.320 0.010 0.000 0.219 285 A C 2.598 180.204 177.584 0.038 0.000 1.176 285 A CA 1.792 53.882 52.037 0.088 0.000 0.631 285 A CB -0.838 18.212 19.000 0.084 0.000 0.814 285 A HN 0.541 nan 8.150 nan 0.000 0.446 286 I N -2.255 118.308 120.570 -0.013 0.000 2.353 286 I HA -0.183 3.993 4.170 0.010 0.000 0.248 286 I C 2.171 178.268 176.117 -0.033 0.000 1.119 286 I CA 1.024 62.257 61.300 -0.113 0.000 1.417 286 I CB -0.224 37.585 38.000 -0.318 0.000 1.078 286 I HN 0.319 nan 8.210 nan 0.000 0.421 287 F N -0.103 119.876 119.950 0.049 0.000 2.163 287 F HA -0.186 4.347 4.527 0.009 0.000 0.297 287 F C 2.518 178.371 175.800 0.088 0.000 1.094 287 F CA 1.155 59.238 58.000 0.137 0.000 1.290 287 F CB -0.276 38.927 39.000 0.339 0.000 1.017 287 F HN -0.055 nan 8.300 nan 0.000 0.483 288 M N -0.051 119.676 119.600 0.212 0.000 2.117 288 M HA -0.227 4.259 4.480 0.010 0.000 0.262 288 M C 2.211 178.575 176.300 0.107 0.000 1.065 288 M CA 1.582 56.971 55.300 0.147 0.000 1.114 288 M CB -1.365 31.274 32.600 0.064 0.000 1.361 288 M HN 0.266 nan 8.290 nan 0.000 0.408 289 E N 0.459 120.708 120.200 0.083 0.000 2.038 289 E HA -0.197 4.159 4.350 0.010 0.000 0.195 289 E C 1.993 178.591 176.600 -0.004 0.000 1.000 289 E CA 1.754 58.190 56.400 0.059 0.000 0.803 289 E CB -0.045 29.705 29.700 0.082 0.000 0.750 289 E HN 0.421 nan 8.360 nan 0.000 0.448 290 A N 0.252 123.068 122.820 -0.005 0.000 1.978 290 A HA -0.203 4.122 4.320 0.010 0.000 0.220 290 A C 2.377 179.888 177.584 -0.122 0.000 1.170 290 A CA 2.178 54.192 52.037 -0.039 0.000 0.636 290 A CB -1.048 17.936 19.000 -0.027 0.000 0.810 290 A HN 0.434 nan 8.150 nan 0.000 0.448 291 T N 0.331 114.799 114.554 -0.143 0.000 2.788 291 T HA -0.030 4.325 4.350 0.010 0.000 0.268 291 T C 2.199 176.475 174.700 -0.707 0.000 1.044 291 T CA 1.534 63.411 62.100 -0.371 0.000 1.139 291 T CB -0.453 68.234 68.868 -0.302 0.000 0.867 291 T HN 0.625 nan 8.240 nan 0.000 0.454 292 A N 1.322 123.792 122.820 -0.583 0.000 1.877 292 A HA -0.187 4.139 4.320 0.010 0.000 0.216 292 A C 2.310 179.657 177.584 -0.395 0.000 1.186 292 A CA 1.775 53.481 52.037 -0.552 0.000 0.620 292 A CB -0.813 18.128 19.000 -0.098 0.000 0.822 292 A HN 0.488 nan 8.150 nan 0.000 0.443 293 Q N -0.576 119.071 119.800 -0.256 0.000 2.062 293 Q HA -0.181 4.165 4.340 0.010 0.000 0.209 293 Q C 2.153 177.982 176.000 -0.286 0.000 0.996 293 Q CA 2.347 58.029 55.803 -0.202 0.000 0.859 293 Q CB -0.445 28.223 28.738 -0.117 0.000 0.920 293 Q HN 0.479 nan 8.270 nan 0.000 0.415 294 V N 0.649 120.336 119.914 -0.378 0.000 2.295 294 V HA -0.277 3.849 4.120 0.010 0.000 0.246 294 V C 2.151 177.918 176.094 -0.545 0.000 1.049 294 V CA 1.457 63.449 62.300 -0.513 0.000 1.024 294 V CB -0.539 30.812 31.823 -0.786 0.000 0.648 294 V HN 0.420 nan 8.190 nan 0.000 0.447 295 I N 0.911 121.109 120.570 -0.620 0.000 2.226 295 I HA -0.224 3.952 4.170 0.010 0.000 0.245 295 I C 2.584 178.443 176.117 -0.431 0.000 1.100 295 I CA 2.094 63.031 61.300 -0.604 0.000 1.374 295 I CB -1.025 36.439 38.000 -0.892 0.000 1.057 295 I HN 0.630 nan 8.210 nan 0.000 0.413 296 E N 0.358 120.344 120.200 -0.356 0.000 2.511 296 E HA -0.068 4.288 4.350 0.010 0.000 0.196 296 E C 0.773 177.243 176.600 -0.217 0.000 1.066 296 E CA 0.077 56.340 56.400 -0.228 0.000 0.871 296 E CB 0.122 29.728 29.700 -0.156 0.000 0.863 296 E HN 0.192 nan 8.360 nan 0.000 0.520 297 S N 0.172 115.705 115.700 -0.279 0.000 2.456 297 S HA 0.163 4.639 4.470 0.010 0.000 0.316 297 S C -0.059 174.319 174.600 -0.369 0.000 1.089 297 S CA -0.718 57.330 58.200 -0.253 0.000 1.101 297 S CB 1.588 64.665 63.200 -0.206 0.000 0.995 297 S HN 0.020 nan 8.310 nan 0.000 0.468 298 D N 3.235 123.437 120.400 -0.329 0.000 2.097 298 D HA -0.092 4.554 4.640 0.010 0.000 0.195 298 D C 1.684 177.794 176.300 -0.317 0.000 0.989 298 D CA 1.373 55.092 54.000 -0.468 0.000 0.827 298 D CB -0.048 40.675 40.800 -0.128 0.000 0.966 298 D HN 0.855 nan 8.370 nan 0.000 0.456 299 E N 0.298 120.415 120.200 -0.138 0.000 2.118 299 E HA -0.217 4.139 4.350 0.010 0.000 0.195 299 E C 1.668 178.232 176.600 -0.060 0.000 0.992 299 E CA 1.120 57.488 56.400 -0.053 0.000 0.804 299 E CB 0.170 29.845 29.700 -0.042 0.000 0.741 299 E HN 0.140 nan 8.360 nan 0.000 0.458 300 K N -0.119 120.206 120.400 -0.125 0.000 2.076 300 K HA -0.018 4.308 4.320 0.010 0.000 0.204 300 K C 2.156 178.702 176.600 -0.090 0.000 1.051 300 K CA 0.637 56.885 56.287 -0.065 0.000 0.949 300 K CB -0.007 32.416 32.500 -0.129 0.000 0.726 300 K HN 0.113 nan 8.250 nan 0.000 0.443 301 L N 0.802 121.813 121.223 -0.353 0.000 2.129 301 L HA -0.222 4.124 4.340 0.010 0.000 0.212 301 L C 2.623 179.518 176.870 0.041 0.000 1.087 301 L CA 1.260 55.866 54.840 -0.390 0.000 0.757 301 L CB -0.275 41.144 42.059 -1.067 0.000 0.896 301 L HN 0.174 nan 8.230 nan 0.000 0.434 302 R N -0.083 120.492 120.500 0.126 0.000 2.066 302 R HA -0.181 4.165 4.340 0.010 0.000 0.232 302 R C 2.310 178.739 176.300 0.214 0.000 1.131 302 R CA 1.363 57.644 56.100 0.303 0.000 0.955 302 R CB -0.280 30.181 30.300 0.269 0.000 0.851 302 R HN 0.176 nan 8.270 nan 0.000 0.432 303 L N 0.203 121.532 121.223 0.176 0.000 2.127 303 L HA -0.114 4.231 4.340 0.010 0.000 0.211 303 L C 1.363 178.337 176.870 0.173 0.000 1.089 303 L CA 1.710 56.634 54.840 0.140 0.000 0.757 303 L CB -0.262 41.856 42.059 0.099 0.000 0.899 303 L HN 0.162 nan 8.230 nan 0.000 0.434 304 F N -0.061 119.903 119.950 0.022 0.000 2.804 304 F HA 0.262 4.795 4.527 0.010 0.000 0.303 304 F C 1.592 177.425 175.800 0.055 0.000 1.154 304 F CA 0.258 58.279 58.000 0.035 0.000 1.401 304 F CB -0.350 38.654 39.000 0.006 0.000 1.106 304 F HN 0.193 nan 8.300 nan 0.000 0.568 305 A N 0.604 123.557 122.820 0.222 0.000 2.872 305 A HA -0.223 4.103 4.320 0.010 0.000 0.273 305 A C 0.192 177.899 177.584 0.204 0.000 1.442 305 A CA 0.244 52.386 52.037 0.174 0.000 0.801 305 A CB -2.632 16.430 19.000 0.103 0.000 1.031 305 A HN 0.191 nan 8.150 nan 0.000 0.582 306 I N 0.415 121.158 120.570 0.287 0.000 2.325 306 I HA 0.291 4.466 4.170 0.010 0.000 0.291 306 I C -2.045 174.336 176.117 0.440 0.000 1.019 306 I CA -2.354 59.140 61.300 0.323 0.000 1.302 306 I CB 0.355 38.551 38.000 0.326 0.000 1.401 306 I HN 0.021 nan 8.210 nan 0.000 0.485 307 P HA 0.070 nan 4.420 nan 0.000 0.268 307 P C 0.868 178.122 177.300 -0.077 0.000 1.205 307 P CA -0.087 63.131 63.100 0.197 0.000 0.771 307 P CB 0.892 32.814 31.700 0.370 0.000 0.858 308 E N 2.119 121.967 120.200 -0.587 0.000 2.209 308 E HA -0.277 4.079 4.350 0.010 0.000 0.196 308 E C 1.467 177.583 176.600 -0.806 0.000 0.993 308 E CA 1.042 56.518 56.400 -1.539 0.000 0.819 308 E CB 0.033 29.013 29.700 -1.200 0.000 0.745 308 E HN 0.540 nan 8.360 nan 0.000 0.477 309 E N -0.943 119.033 120.200 -0.374 0.000 2.333 309 E HA -0.161 4.195 4.350 0.010 0.000 0.198 309 E C 0.750 177.073 176.600 -0.462 0.000 1.007 309 E CA 0.699 56.886 56.400 -0.355 0.000 0.845 309 E CB 0.036 29.526 29.700 -0.351 0.000 0.766 309 E HN 0.306 nan 8.360 nan 0.000 0.507 310 F N -1.611 118.273 119.950 -0.109 0.000 2.695 310 F HA 0.120 4.653 4.527 0.009 0.000 0.303 310 F C 0.943 176.806 175.800 0.106 0.000 1.091 310 F CA -0.523 57.435 58.000 -0.069 0.000 1.300 310 F CB 0.155 39.090 39.000 -0.110 0.000 1.071 310 F HN 0.089 nan 8.300 nan 0.000 0.578 311 W N 1.439 122.769 121.300 0.049 0.000 2.355 311 W HA -0.057 4.609 4.660 0.010 0.000 0.309 311 W C -0.454 176.082 176.519 0.029 0.000 1.206 311 W CA 0.876 58.235 57.345 0.024 0.000 1.284 311 W CB -2.434 27.038 29.460 0.021 0.000 1.145 311 W HN 0.001 nan 8.180 nan 0.000 0.502 312 P HA -0.155 nan 4.420 nan 0.000 0.217 312 P C 1.700 179.149 177.300 0.248 0.000 1.150 312 P CA 2.096 65.368 63.100 0.287 0.000 0.832 312 P CB -0.192 31.702 31.700 0.323 0.000 0.787 313 R N -0.227 120.242 120.500 -0.051 0.000 2.092 313 R HA -0.040 4.306 4.340 0.010 0.000 0.231 313 R C 2.208 178.365 176.300 -0.238 0.000 1.119 313 R CA 1.074 56.790 56.100 -0.640 0.000 0.970 313 R CB -0.774 28.887 30.300 -1.064 0.000 0.864 313 R HN 0.153 nan 8.270 nan 0.000 0.440 314 I N 0.411 120.934 120.570 -0.078 0.000 2.546 314 I HA -0.187 3.988 4.170 0.010 0.000 0.255 314 I C 1.890 178.057 176.117 0.083 0.000 1.163 314 I CA 0.983 62.259 61.300 -0.041 0.000 1.457 314 I CB 0.052 38.024 38.000 -0.047 0.000 1.092 314 I HN 0.206 nan 8.210 nan 0.000 0.434 315 R N -0.655 119.913 120.500 0.113 0.000 2.093 315 R HA -0.151 4.194 4.340 0.010 0.000 0.224 315 R C 2.400 178.846 176.300 0.243 0.000 1.101 315 R CA 0.872 57.066 56.100 0.156 0.000 0.979 315 R CB -0.489 29.881 30.300 0.117 0.000 0.877 315 R HN 0.459 nan 8.270 nan 0.000 0.441 316 H N 0.290 119.466 119.070 0.177 0.000 2.265 316 H HA -0.137 4.425 4.556 0.010 0.000 0.295 316 H C 2.024 177.494 175.328 0.237 0.000 1.084 316 H CA 2.129 58.314 56.048 0.228 0.000 1.261 316 H CB -0.092 29.870 29.762 0.332 0.000 1.360 316 H HN 0.090 nan 8.280 nan 0.000 0.487 317 S N 0.474 116.388 115.700 0.357 0.000 2.381 317 S HA -0.211 4.264 4.470 0.010 0.000 0.230 317 S C 2.061 176.891 174.600 0.383 0.000 1.052 317 S CA 1.754 60.181 58.200 0.378 0.000 1.068 317 S CB -0.800 62.554 63.200 0.256 0.000 0.918 317 S HN 0.683 nan 8.310 nan 0.000 0.448 318 W N 1.432 122.771 121.300 0.066 0.000 2.381 318 W HA -0.085 4.581 4.660 0.010 0.000 0.301 318 W C 1.924 178.336 176.519 -0.178 0.000 1.205 318 W CA 1.292 58.498 57.345 -0.232 0.000 1.285 318 W CB -0.263 29.031 29.460 -0.276 0.000 1.133 318 W HN 0.343 nan 8.180 nan 0.000 0.521 319 K N -0.988 119.373 120.400 -0.065 0.000 2.116 319 K HA -0.205 4.121 4.320 0.010 0.000 0.203 319 K C 1.946 178.463 176.600 -0.137 0.000 1.052 319 K CA 1.492 57.691 56.287 -0.147 0.000 0.952 319 K CB -0.648 31.834 32.500 -0.030 0.000 0.729 319 K HN 0.111 nan 8.250 nan 0.000 0.446 320 Y N 1.277 121.439 120.300 -0.230 0.000 2.231 320 Y HA 0.003 4.558 4.550 0.010 0.000 0.294 320 Y C 0.694 176.537 175.900 -0.095 0.000 1.120 320 Y CA 0.958 58.946 58.100 -0.188 0.000 1.141 320 Y CB 0.405 38.714 38.460 -0.252 0.000 1.022 320 Y HN -0.119 nan 8.280 nan 0.000 0.523 321 Q N 1.376 121.085 119.800 -0.153 0.000 2.508 321 Q HA 0.171 4.517 4.340 0.010 0.000 0.247 321 Q C -0.685 175.328 176.000 0.022 0.000 1.047 321 Q CA -0.435 55.253 55.803 -0.192 0.000 0.783 321 Q CB 0.683 29.388 28.738 -0.055 0.000 1.172 321 Q HN 0.328 nan 8.270 nan 0.000 0.515 322 Q N 2.081 121.783 119.800 -0.163 0.000 2.296 322 Q HA 0.144 4.489 4.340 0.010 0.000 0.273 322 Q C -0.385 175.565 176.000 -0.085 0.000 0.900 322 Q CA 0.163 55.900 55.803 -0.109 0.000 0.993 322 Q CB 0.745 29.291 28.738 -0.319 0.000 1.132 322 Q HN 0.653 nan 8.270 nan 0.000 0.439 323 T N -2.029 112.452 114.554 -0.123 0.000 2.916 323 T HA 0.788 5.143 4.350 0.010 0.000 0.292 323 T C -0.534 174.160 174.700 -0.011 0.000 1.064 323 T CA -0.739 60.978 62.100 -0.638 0.000 1.011 323 T CB 1.735 70.128 68.868 -0.793 0.000 1.152 323 T HN 0.190 nan 8.240 nan 0.000 0.510 324 Y N -1.447 118.962 120.300 0.181 0.000 2.687 324 Y HA 0.586 5.141 4.550 0.010 0.000 0.338 324 Y C -0.681 175.354 175.900 0.225 0.000 1.189 324 Y CA -1.444 56.824 58.100 0.280 0.000 1.097 324 Y CB 0.073 38.653 38.460 0.199 0.000 1.342 324 Y HN 0.404 nan 8.280 nan 0.000 0.461 325 I N 1.054 121.782 120.570 0.262 0.000 3.194 325 I HA 0.158 4.334 4.170 0.010 0.000 0.271 325 I C 0.683 176.873 176.117 0.122 0.000 1.150 325 I CA 1.156 62.441 61.300 -0.025 0.000 1.440 325 I CB 0.231 38.070 38.000 -0.268 0.000 1.276 325 I HN 0.691 nan 8.210 nan 0.000 0.457 326 S N -0.231 115.604 115.700 0.224 0.000 2.588 326 S HA 0.840 5.316 4.470 0.010 0.000 0.275 326 S C -0.522 174.215 174.600 0.230 0.000 1.130 326 S CA -0.235 58.130 58.200 0.275 0.000 0.855 326 S CB 2.703 66.102 63.200 0.333 0.000 1.116 326 S HN 0.354 nan 8.310 nan 0.000 0.472 327 G N 0.680 109.636 108.800 0.261 0.000 2.632 327 G HA2 0.636 4.602 3.960 0.010 0.000 0.292 327 G HA3 0.636 4.602 3.960 0.010 0.000 0.292 327 G C -2.014 172.801 174.900 -0.141 0.000 1.465 327 G CA -0.846 44.250 45.100 -0.006 0.000 0.824 327 G HN 0.774 nan 8.290 nan 0.000 0.509 328 R N 0.713 120.956 120.500 -0.428 0.000 2.538 328 R HA 0.530 4.876 4.340 0.010 0.000 0.292 328 R C -1.203 174.785 176.300 -0.519 0.000 1.008 328 R CA -0.697 54.943 56.100 -0.765 0.000 0.896 328 R CB 1.194 30.731 30.300 -1.272 0.000 1.187 328 R HN 0.330 nan 8.270 nan 0.000 0.440 329 F N 1.805 121.522 119.950 -0.388 0.000 2.399 329 F HA 0.219 4.751 4.527 0.009 0.000 0.342 329 F C 0.507 175.981 175.800 -0.543 0.000 1.106 329 F CA 0.017 57.689 58.000 -0.547 0.000 1.196 329 F CB 0.858 39.291 39.000 -0.945 0.000 1.163 329 F HN 0.304 nan 8.300 nan 0.000 0.547 330 D N 3.100 123.388 120.400 -0.187 0.000 2.427 330 D HA 0.281 4.927 4.640 0.010 0.000 0.226 330 D C -0.712 175.630 176.300 0.070 0.000 1.076 330 D CA -0.090 53.892 54.000 -0.031 0.000 0.849 330 D CB 0.573 41.428 40.800 0.093 0.000 1.052 330 D HN 0.053 nan 8.370 nan 0.000 0.515 331 F N 1.084 121.186 119.950 0.252 0.000 2.432 331 F HA 0.675 5.208 4.527 0.009 0.000 0.329 331 F C 0.726 176.699 175.800 0.289 0.000 1.076 331 F CA -1.161 56.949 58.000 0.184 0.000 1.018 331 F CB 1.314 40.401 39.000 0.144 0.000 1.201 331 F HN 0.201 nan 8.300 nan 0.000 0.489 332 A N 2.107 125.194 122.820 0.444 0.000 2.355 332 A HA 0.777 5.103 4.320 0.010 0.000 0.324 332 A C -1.949 175.918 177.584 0.472 0.000 1.117 332 A CA -0.489 51.837 52.037 0.481 0.000 0.785 332 A CB 1.009 20.353 19.000 0.574 0.000 1.254 332 A HN 0.584 nan 8.150 nan 0.000 0.453 333 F N 2.335 122.475 119.950 0.316 0.000 2.547 333 F HA 0.504 5.037 4.527 0.010 0.000 0.316 333 F C -0.723 175.240 175.800 0.273 0.000 1.121 333 F CA -0.984 57.188 58.000 0.287 0.000 0.911 333 F CB 1.832 41.004 39.000 0.287 0.000 1.179 333 F HN 0.536 nan 8.300 nan 0.000 0.443 334 N N 5.421 123.818 118.700 -0.505 0.000 2.444 334 N HA 0.190 4.936 4.740 0.010 0.000 0.262 334 N C 0.256 175.248 175.510 -0.864 0.000 0.974 334 N CA -0.074 52.708 53.050 -0.446 0.000 0.933 334 N CB 0.865 39.297 38.487 -0.092 0.000 1.137 334 N HN 0.752 nan 8.380 nan 0.000 0.498 335 N N 2.369 120.721 118.700 -0.579 0.000 2.120 335 N HA -0.170 4.576 4.740 0.010 0.000 0.188 335 N C 1.162 176.582 175.510 -0.150 0.000 1.024 335 N CA 0.956 53.809 53.050 -0.329 0.000 0.852 335 N CB 0.207 38.658 38.487 -0.060 0.000 1.003 335 N HN 0.720 nan 8.380 nan 0.000 0.424 336 E N 0.333 120.462 120.200 -0.118 0.000 2.012 336 E HA -0.165 4.191 4.350 0.010 0.000 0.197 336 E C 1.647 178.223 176.600 -0.039 0.000 1.007 336 E CA 2.071 58.437 56.400 -0.057 0.000 0.816 336 E CB -0.028 29.640 29.700 -0.052 0.000 0.762 336 E HN 0.427 nan 8.360 nan 0.000 0.451 337 T N -3.290 111.233 114.554 -0.052 0.000 3.055 337 T HA 0.161 4.517 4.350 0.010 0.000 0.265 337 T C 1.531 176.249 174.700 0.030 0.000 1.111 337 T CA 0.935 63.037 62.100 0.003 0.000 1.118 337 T CB 0.189 69.077 68.868 0.033 0.000 0.909 337 T HN 0.458 nan 8.240 nan 0.000 0.501 338 G N 1.308 110.094 108.800 -0.023 0.000 2.179 338 G HA2 -0.256 3.710 3.960 0.010 0.000 0.260 338 G HA3 -0.256 3.710 3.960 0.010 0.000 0.260 338 G C -0.192 174.848 174.900 0.233 0.000 0.977 338 G CA 0.162 45.330 45.100 0.113 0.000 0.641 338 G HN 0.682 nan 8.290 nan 0.000 0.533 339 E N 0.195 120.488 120.200 0.155 0.000 2.344 339 E HA 0.440 4.796 4.350 0.010 0.000 0.270 339 E C 0.111 176.890 176.600 0.298 0.000 1.021 339 E CA -0.332 56.203 56.400 0.225 0.000 0.887 339 E CB 1.841 31.699 29.700 0.263 0.000 0.997 339 E HN 0.146 nan 8.360 nan 0.000 0.429 340 V N 4.238 124.317 119.914 0.275 0.000 2.483 340 V HA 0.318 4.444 4.120 0.010 0.000 0.295 340 V C -0.003 176.025 176.094 -0.110 0.000 1.035 340 V CA -0.688 61.715 62.300 0.171 0.000 0.896 340 V CB 1.447 33.301 31.823 0.051 0.000 0.986 340 V HN 0.545 nan 8.190 nan 0.000 0.447 341 K N 2.334 122.570 120.400 -0.274 0.000 2.482 341 K HA 0.437 4.763 4.320 0.010 0.000 0.251 341 K C -1.088 175.356 176.600 -0.260 0.000 0.936 341 K CA -0.355 55.660 56.287 -0.452 0.000 0.791 341 K CB 2.029 33.894 32.500 -1.059 0.000 1.213 341 K HN 0.769 nan 8.250 nan 0.000 0.428 342 C N 3.925 123.151 119.300 -0.122 0.000 2.307 342 C HA 0.470 4.936 4.460 0.010 0.000 0.340 342 C C 1.272 176.161 174.990 -0.168 0.000 1.275 342 C CA -0.566 58.428 59.018 -0.041 0.000 1.811 342 C CB -1.264 26.500 27.740 0.040 0.000 2.372 342 C HN 0.814 nan 8.230 nan 0.000 0.531 343 F N 2.287 122.271 119.950 0.056 0.000 2.270 343 F HA 0.286 4.819 4.527 0.010 0.000 0.295 343 F C 1.359 177.217 175.800 0.095 0.000 1.087 343 F CA 0.796 58.831 58.000 0.057 0.000 1.365 343 F CB 0.068 39.095 39.000 0.046 0.000 1.056 343 F HN 0.650 nan 8.300 nan 0.000 0.506 344 E N -1.658 118.717 120.200 0.292 0.000 2.422 344 E HA 0.121 4.477 4.350 0.010 0.000 0.289 344 E C -2.050 174.632 176.600 0.137 0.000 0.985 344 E CA -0.657 55.876 56.400 0.223 0.000 0.812 344 E CB 1.363 31.158 29.700 0.158 0.000 1.226 344 E HN -0.113 nan 8.360 nan 0.000 0.419 345 Y N 4.148 124.335 120.300 -0.189 0.000 2.575 345 Y HA 0.390 4.946 4.550 0.009 0.000 0.326 345 Y C -1.015 174.639 175.900 -0.411 0.000 0.979 345 Y CA -1.503 56.269 58.100 -0.548 0.000 1.286 345 Y CB 0.479 38.201 38.460 -1.230 0.000 1.093 345 Y HN 0.412 nan 8.280 nan 0.000 0.501 346 N N 5.102 123.664 118.700 -0.229 0.000 2.605 346 N HA 0.194 4.940 4.740 0.010 0.000 0.258 346 N C 0.553 175.801 175.510 -0.437 0.000 1.156 346 N CA 0.277 53.161 53.050 -0.277 0.000 1.008 346 N CB 1.194 39.577 38.487 -0.175 0.000 1.354 346 N HN 0.698 nan 8.380 nan 0.000 0.509 347 A N 1.041 123.475 122.820 -0.642 0.000 2.275 347 A HA -0.017 4.309 4.320 0.010 0.000 0.212 347 A C 1.056 178.396 177.584 -0.406 0.000 1.201 347 A CA 0.195 51.742 52.037 -0.817 0.000 0.843 347 A CB 0.221 18.465 19.000 -1.261 0.000 0.873 347 A HN 0.490 nan 8.150 nan 0.000 0.492 348 D N -2.296 117.952 120.400 -0.253 0.000 2.502 348 D HA 0.102 4.748 4.640 0.010 0.000 0.232 348 D C 0.257 176.503 176.300 -0.090 0.000 1.137 348 D CA 0.463 54.377 54.000 -0.143 0.000 0.827 348 D CB -0.337 40.413 40.800 -0.085 0.000 1.141 348 D HN 0.057 nan 8.370 nan 0.000 0.517 349 S N 0.102 115.760 115.700 -0.070 0.000 2.566 349 S HA 0.612 5.088 4.470 0.010 0.000 0.324 349 S C 0.145 174.800 174.600 0.093 0.000 1.081 349 S CA -0.363 57.828 58.200 -0.014 0.000 1.105 349 S CB 0.993 64.183 63.200 -0.016 0.000 0.981 349 S HN 0.290 nan 8.310 nan 0.000 0.464 350 A N 4.132 127.073 122.820 0.202 0.000 2.543 350 A HA 0.334 4.660 4.320 0.010 0.000 0.258 350 A C 0.909 178.822 177.584 0.547 0.000 1.391 350 A CA -0.213 52.112 52.037 0.480 0.000 1.066 350 A CB -0.785 18.480 19.000 0.441 0.000 0.972 350 A HN 0.789 nan 8.150 nan 0.000 0.560 351 S N 1.328 117.266 115.700 0.397 0.000 2.525 351 S HA 0.302 4.778 4.470 0.010 0.000 0.285 351 S C 1.172 176.077 174.600 0.509 0.000 1.283 351 S CA 1.148 59.551 58.200 0.338 0.000 1.072 351 S CB -0.468 62.857 63.200 0.209 0.000 0.867 351 S HN 1.933 nan 8.310 nan 0.000 0.492 352 T N 1.951 116.746 114.554 0.401 0.000 4.743 352 T HA -0.191 4.165 4.350 0.010 0.000 0.303 352 T C 0.442 175.294 174.700 0.253 0.000 1.251 352 T CA 0.892 63.218 62.100 0.376 0.000 2.422 352 T CB -2.446 66.709 68.868 0.478 0.000 1.789 352 T HN 0.701 nan 8.240 nan 0.000 0.988 353 L N -0.002 121.211 121.223 -0.017 0.000 2.056 353 L HA 0.342 4.688 4.340 0.010 0.000 0.207 353 L C 2.293 178.949 176.870 -0.355 0.000 1.078 353 L CA 2.206 56.733 54.840 -0.523 0.000 0.749 353 L CB -0.609 41.171 42.059 -0.465 0.000 0.901 353 L HN 0.555 nan 8.230 nan 0.000 0.433 354 L N -0.525 120.532 121.223 -0.278 0.000 2.056 354 L HA -0.155 4.191 4.340 0.010 0.000 0.207 354 L C 2.311 178.824 176.870 -0.595 0.000 1.078 354 L CA 1.600 56.076 54.840 -0.606 0.000 0.749 354 L CB -0.609 41.211 42.059 -0.398 0.000 0.901 354 L HN 0.278 nan 8.230 nan 0.000 0.433 355 E N -1.105 118.797 120.200 -0.496 0.000 2.049 355 E HA -0.288 4.068 4.350 0.010 0.000 0.198 355 E C 2.423 178.608 176.600 -0.692 0.000 1.007 355 E CA 1.928 57.850 56.400 -0.796 0.000 0.809 355 E CB -0.848 28.178 29.700 -1.123 0.000 0.749 355 E HN 0.653 nan 8.360 nan 0.000 0.450 356 C N -0.015 119.071 119.300 -0.356 0.000 2.440 356 C HA 0.070 4.536 4.460 0.010 0.000 0.278 356 C C 2.665 177.621 174.990 -0.056 0.000 1.295 356 C CA 1.118 60.166 59.018 0.051 0.000 1.738 356 C CB -1.252 26.632 27.740 0.240 0.000 1.987 356 C HN 0.545 nan 8.230 nan 0.000 0.492 357 G N -0.773 107.896 108.800 -0.217 0.000 2.464 357 G HA2 0.147 4.113 3.960 0.010 0.000 0.217 357 G HA3 0.147 4.113 3.960 0.010 0.000 0.217 357 G C 1.209 176.038 174.900 -0.118 0.000 1.138 357 G CA 1.305 46.323 45.100 -0.136 0.000 0.793 357 G HN 0.550 nan 8.290 nan 0.000 0.539 358 L N -1.304 119.763 121.223 -0.260 0.000 2.186 358 L HA 0.389 4.735 4.340 0.010 0.000 0.182 358 L C 1.995 178.773 176.870 -0.153 0.000 1.190 358 L CA 0.116 54.833 54.840 -0.204 0.000 1.051 358 L CB -0.382 41.459 42.059 -0.363 0.000 2.162 358 L HN -0.074 nan 8.230 nan 0.000 0.494 359 I N 1.012 121.398 120.570 -0.307 0.000 2.151 359 I HA -0.309 3.867 4.170 0.010 0.000 0.243 359 I C 2.493 178.661 176.117 0.085 0.000 1.080 359 I CA 1.947 63.122 61.300 -0.209 0.000 1.339 359 I CB -1.447 36.190 38.000 -0.604 0.000 1.039 359 I HN 0.606 nan 8.210 nan 0.000 0.409 360 Q N 0.541 120.349 119.800 0.014 0.000 2.096 360 Q HA -0.332 4.014 4.340 0.010 0.000 0.208 360 Q C 2.284 178.443 176.000 0.265 0.000 0.993 360 Q CA 2.691 58.621 55.803 0.212 0.000 0.862 360 Q CB -0.067 28.833 28.738 0.270 0.000 0.915 360 Q HN 0.535 nan 8.270 nan 0.000 0.416 361 Q N 0.232 120.137 119.800 0.176 0.000 2.096 361 Q HA -0.073 4.273 4.340 0.010 0.000 0.197 361 Q C 1.665 177.749 176.000 0.141 0.000 0.964 361 Q CA 1.601 57.493 55.803 0.149 0.000 0.838 361 Q CB 0.118 28.925 28.738 0.115 0.000 0.906 361 Q HN 0.265 nan 8.270 nan 0.000 0.444 362 K N -0.910 119.608 120.400 0.196 0.000 2.211 362 K HA -0.163 4.162 4.320 0.010 0.000 0.203 362 K C 1.693 178.424 176.600 0.218 0.000 1.050 362 K CA 1.139 57.587 56.287 0.270 0.000 0.945 362 K CB -0.311 32.411 32.500 0.370 0.000 0.732 362 K HN 0.349 nan 8.250 nan 0.000 0.451 363 W N 1.594 122.877 121.300 -0.029 0.000 2.381 363 W HA -0.161 4.505 4.660 0.010 0.000 0.301 363 W C 2.137 178.430 176.519 -0.377 0.000 1.205 363 W CA 1.872 58.884 57.345 -0.556 0.000 1.285 363 W CB -0.266 29.031 29.460 -0.271 0.000 1.133 363 W HN 0.038 nan 8.180 nan 0.000 0.521 364 A N 0.323 123.049 122.820 -0.157 0.000 1.902 364 A HA -0.239 4.087 4.320 0.010 0.000 0.217 364 A C 1.763 179.116 177.584 -0.384 0.000 1.181 364 A CA 1.994 53.815 52.037 -0.360 0.000 0.623 364 A CB -0.893 18.035 19.000 -0.120 0.000 0.818 364 A HN 0.463 nan 8.150 nan 0.000 0.443 365 E N 0.101 120.163 120.200 -0.229 0.000 2.268 365 E HA -0.094 4.262 4.350 0.010 0.000 0.195 365 E C 1.723 178.181 176.600 -0.236 0.000 0.995 365 E CA 1.008 57.305 56.400 -0.172 0.000 0.836 365 E CB -0.078 29.587 29.700 -0.058 0.000 0.763 365 E HN 0.722 nan 8.360 nan 0.000 0.491 366 S N -0.464 114.985 115.700 -0.418 0.000 2.660 366 S HA 0.054 4.530 4.470 0.010 0.000 0.227 366 S C 1.199 175.478 174.600 -0.535 0.000 0.948 366 S CA 0.283 58.185 58.200 -0.496 0.000 0.948 366 S CB 0.361 63.030 63.200 -0.886 0.000 0.779 366 S HN 0.175 nan 8.310 nan 0.000 0.487 367 V N -4.912 114.715 119.914 -0.478 0.000 3.213 367 V HA 0.666 4.792 4.120 0.010 0.000 0.260 367 V C 1.246 177.289 176.094 -0.085 0.000 1.663 367 V CA 0.225 62.318 62.300 -0.345 0.000 1.026 367 V CB -0.280 31.220 31.823 -0.540 0.000 0.874 367 V HN 0.762 nan 8.190 nan 0.000 0.410 368 G N 1.028 109.742 108.800 -0.142 0.000 2.192 368 G HA2 -0.205 3.761 3.960 0.010 0.000 0.193 368 G HA3 -0.205 3.761 3.960 0.010 0.000 0.193 368 G C 0.557 175.361 174.900 -0.161 0.000 0.999 368 G CA 0.314 45.386 45.100 -0.046 0.000 0.659 368 G HN 0.440 nan 8.290 nan 0.000 0.503 369 L N 1.476 122.462 121.223 -0.396 0.000 2.275 369 L HA 0.118 4.464 4.340 0.010 0.000 0.215 369 L C 1.320 177.984 176.870 -0.344 0.000 1.119 369 L CA 1.078 55.556 54.840 -0.603 0.000 0.790 369 L CB -0.260 41.321 42.059 -0.797 0.000 0.919 369 L HN 0.541 nan 8.230 nan 0.000 0.443 370 D N 1.289 121.550 120.400 -0.230 0.000 2.371 370 D HA 0.185 4.831 4.640 0.010 0.000 0.256 370 D C -0.329 175.913 176.300 -0.097 0.000 1.193 370 D CA 0.157 54.077 54.000 -0.133 0.000 0.881 370 D CB 1.235 41.979 40.800 -0.094 0.000 1.143 370 D HN 0.177 nan 8.370 nan 0.000 0.473 371 K N 1.774 122.129 120.400 -0.074 0.000 2.466 371 K HA 0.166 4.491 4.320 0.010 0.000 0.277 371 K C 0.924 177.502 176.600 -0.036 0.000 1.039 371 K CA -0.796 55.460 56.287 -0.052 0.000 0.904 371 K CB 1.335 33.803 32.500 -0.055 0.000 1.506 371 K HN 0.166 nan 8.250 nan 0.000 0.441 372 Q N 0.960 120.743 119.800 -0.028 0.000 2.123 372 Q HA -0.161 4.185 4.340 0.010 0.000 0.199 372 Q C 1.234 177.211 176.000 -0.038 0.000 0.966 372 Q CA 1.931 57.719 55.803 -0.026 0.000 0.845 372 Q CB 0.033 28.757 28.738 -0.024 0.000 0.907 372 Q HN 0.609 nan 8.270 nan 0.000 0.439 373 D N 0.206 120.584 120.400 -0.036 0.000 2.194 373 D HA -0.088 4.558 4.640 0.010 0.000 0.204 373 D C 0.973 177.257 176.300 -0.027 0.000 0.964 373 D CA 1.006 54.985 54.000 -0.035 0.000 0.846 373 D CB -0.189 40.599 40.800 -0.020 0.000 0.962 373 D HN 0.121 nan 8.370 nan 0.000 0.490 374 T N -1.836 112.703 114.554 -0.024 0.000 2.859 374 T HA 0.605 4.960 4.350 0.010 0.000 0.281 374 T C -0.421 174.265 174.700 -0.024 0.000 1.005 374 T CA -0.993 61.101 62.100 -0.009 0.000 1.025 374 T CB 2.589 71.461 68.868 0.006 0.000 0.977 374 T HN 0.050 nan 8.240 nan 0.000 0.458 375 R N 1.356 121.849 120.500 -0.012 0.000 2.628 375 R HA 0.601 4.947 4.340 0.010 0.000 0.288 375 R C 0.468 176.817 176.300 0.082 0.000 0.980 375 R CA -0.711 55.376 56.100 -0.021 0.000 0.891 375 R CB 1.541 31.743 30.300 -0.164 0.000 1.188 375 R HN 1.028 nan 8.270 nan 0.000 0.450 376 G N 0.722 109.603 108.800 0.134 0.000 2.353 376 G HA2 -0.062 3.904 3.960 0.010 0.000 0.239 376 G HA3 -0.062 3.904 3.960 0.010 0.000 0.239 376 G C 0.934 176.031 174.900 0.329 0.000 1.295 376 G CA 0.109 45.337 45.100 0.214 0.000 0.884 376 G HN 0.724 nan 8.290 nan 0.000 0.537 377 S N 0.989 116.871 115.700 0.304 0.000 2.555 377 S HA 0.072 4.548 4.470 0.010 0.000 0.230 377 S C 1.687 176.444 174.600 0.263 0.000 0.978 377 S CA 0.761 59.158 58.200 0.327 0.000 0.934 377 S CB 0.262 63.657 63.200 0.326 0.000 0.766 377 S HN 0.916 nan 8.310 nan 0.000 0.533 378 G N 0.831 109.761 108.800 0.218 0.000 3.805 378 G HA2 0.377 4.343 3.960 0.010 0.000 0.290 378 G HA3 0.377 4.343 3.960 0.010 0.000 0.290 378 G C 0.494 175.414 174.900 0.032 0.000 1.077 378 G CA -0.206 44.944 45.100 0.084 0.000 0.852 378 G HN 0.582 nan 8.290 nan 0.000 0.531 379 F N 0.296 120.305 119.950 0.098 0.000 2.126 379 F HA 0.047 4.580 4.527 0.009 0.000 0.299 379 F C 2.195 178.038 175.800 0.072 0.000 1.096 379 F CA 1.126 59.171 58.000 0.074 0.000 1.255 379 F CB -0.426 38.609 39.000 0.059 0.000 0.997 379 F HN 0.134 nan 8.300 nan 0.000 0.479 380 A N 0.466 122.857 122.820 -0.716 0.000 2.208 380 A HA 0.184 4.510 4.320 0.010 0.000 0.209 380 A C 2.166 179.644 177.584 -0.177 0.000 1.161 380 A CA 0.727 52.523 52.037 -0.402 0.000 0.782 380 A CB -1.141 17.481 19.000 -0.630 0.000 0.816 380 A HN 0.321 nan 8.150 nan 0.000 0.477 381 V N 0.205 120.029 119.914 -0.150 0.000 2.252 381 V HA -0.326 3.800 4.120 0.010 0.000 0.249 381 V C 2.551 178.599 176.094 -0.076 0.000 1.056 381 V CA 2.561 64.799 62.300 -0.105 0.000 1.022 381 V CB -0.501 31.272 31.823 -0.083 0.000 0.641 381 V HN 0.828 nan 8.190 nan 0.000 0.445 382 E N -0.268 119.916 120.200 -0.028 0.000 2.110 382 E HA -0.262 4.094 4.350 0.010 0.000 0.193 382 E C 2.432 179.000 176.600 -0.055 0.000 0.988 382 E CA 1.373 57.734 56.400 -0.065 0.000 0.804 382 E CB -0.132 29.561 29.700 -0.011 0.000 0.745 382 E HN 0.461 nan 8.360 nan 0.000 0.458 383 R N 0.090 120.589 120.500 -0.002 0.000 2.075 383 R HA -0.078 4.268 4.340 0.010 0.000 0.232 383 R C 1.700 178.002 176.300 0.004 0.000 1.126 383 R CA 1.545 57.670 56.100 0.041 0.000 0.963 383 R CB -0.021 30.349 30.300 0.117 0.000 0.858 383 R HN 0.154 nan 8.270 nan 0.000 0.435 384 N N 0.535 119.225 118.700 -0.017 0.000 2.459 384 N HA -0.113 4.632 4.740 0.010 0.000 0.181 384 N C 1.307 176.735 175.510 -0.137 0.000 1.046 384 N CA 0.495 53.506 53.050 -0.065 0.000 0.904 384 N CB 0.021 38.483 38.487 -0.042 0.000 0.964 384 N HN 0.179 nan 8.380 nan 0.000 0.444 385 L N 1.020 122.162 121.223 -0.135 0.000 2.270 385 L HA 0.103 4.449 4.340 0.010 0.000 0.210 385 L C 1.673 178.482 176.870 -0.102 0.000 1.104 385 L CA 1.418 56.157 54.840 -0.169 0.000 0.804 385 L CB -0.154 41.785 42.059 -0.201 0.000 0.937 385 L HN -0.089 nan 8.230 nan 0.000 0.450 386 K N -1.448 118.910 120.400 -0.070 0.000 2.062 386 K HA -0.062 4.264 4.320 0.010 0.000 0.205 386 K C 2.044 178.604 176.600 -0.067 0.000 1.051 386 K CA 1.073 57.352 56.287 -0.014 0.000 0.941 386 K CB -0.132 32.345 32.500 -0.039 0.000 0.719 386 K HN 0.214 nan 8.250 nan 0.000 0.440 387 M N 0.702 120.183 119.600 -0.200 0.000 2.108 387 M HA -0.160 4.326 4.480 0.010 0.000 0.261 387 M C 2.404 178.568 176.300 -0.228 0.000 1.066 387 M CA 1.496 56.600 55.300 -0.326 0.000 1.107 387 M CB -0.711 31.540 32.600 -0.582 0.000 1.356 387 M HN 0.192 nan 8.290 nan 0.000 0.406 388 A N -0.764 121.922 122.820 -0.223 0.000 1.883 388 A HA -0.238 4.088 4.320 0.010 0.000 0.217 388 A C 1.934 179.424 177.584 -0.158 0.000 1.186 388 A CA 1.702 53.611 52.037 -0.214 0.000 0.624 388 A CB -1.348 17.463 19.000 -0.315 0.000 0.822 388 A HN 0.666 nan 8.150 nan 0.000 0.444 389 W N -0.531 120.693 121.300 -0.128 0.000 2.381 389 W HA -0.033 4.633 4.660 0.009 0.000 0.301 389 W C 2.816 179.258 176.519 -0.128 0.000 1.205 389 W CA 1.067 58.313 57.345 -0.165 0.000 1.285 389 W CB -0.112 29.250 29.460 -0.164 0.000 1.133 389 W HN 0.417 nan 8.180 nan 0.000 0.521 390 A N 0.695 123.582 122.820 0.111 0.000 1.908 390 A HA -0.255 4.071 4.320 0.010 0.000 0.218 390 A C 1.424 179.015 177.584 0.011 0.000 1.181 390 A CA 2.135 54.188 52.037 0.026 0.000 0.627 390 A CB -1.024 17.946 19.000 -0.050 0.000 0.818 390 A HN 0.479 nan 8.150 nan 0.000 0.445 391 N N -0.424 118.285 118.700 0.014 0.000 2.270 391 N HA 0.032 4.778 4.740 0.010 0.000 0.198 391 N C 1.434 176.967 175.510 0.038 0.000 1.117 391 N CA 0.550 53.628 53.050 0.047 0.000 0.845 391 N CB 0.292 38.818 38.487 0.065 0.000 0.980 391 N HN 0.571 nan 8.380 nan 0.000 0.486 392 S N -0.200 115.507 115.700 0.012 0.000 2.399 392 S HA -0.014 4.462 4.470 0.010 0.000 0.231 392 S C 1.914 176.478 174.600 -0.059 0.000 1.022 392 S CA 1.121 59.251 58.200 -0.116 0.000 0.983 392 S CB -0.398 62.736 63.200 -0.110 0.000 0.803 392 S HN 0.418 nan 8.310 nan 0.000 0.480 393 G N 0.893 109.692 108.800 -0.001 0.000 2.213 393 G HA2 -0.083 3.883 3.960 0.010 0.000 0.236 393 G HA3 -0.083 3.883 3.960 0.010 0.000 0.236 393 G C 0.236 175.192 174.900 0.094 0.000 0.991 393 G CA -0.013 45.093 45.100 0.009 0.000 0.629 393 G HN 1.415 nan 8.290 nan 0.000 0.517 394 A N 1.051 123.989 122.820 0.197 0.000 2.492 394 A HA 0.658 4.984 4.320 0.010 0.000 0.254 394 A C 0.826 178.472 177.584 0.103 0.000 1.091 394 A CA 1.509 53.675 52.037 0.215 0.000 0.768 394 A CB 0.087 19.285 19.000 0.330 0.000 1.028 394 A HN 1.833 nan 8.150 nan 0.000 0.498 395 T N 0.158 114.757 114.554 0.075 0.000 2.930 395 T HA 0.814 5.170 4.350 0.010 0.000 0.290 395 T C 0.553 175.271 174.700 0.030 0.000 1.052 395 T CA 0.231 62.352 62.100 0.035 0.000 1.017 395 T CB 1.292 70.178 68.868 0.030 0.000 1.137 395 T HN 2.564 nan 8.240 nan 0.000 0.511 396 G N 1.311 110.115 108.800 0.007 0.000 2.598 396 G HA2 -0.210 3.756 3.960 0.010 0.000 0.244 396 G HA3 -0.210 3.756 3.960 0.010 0.000 0.244 396 G C -0.191 174.701 174.900 -0.012 0.000 1.302 396 G CA -0.044 45.059 45.100 0.005 0.000 0.903 396 G HN 1.027 nan 8.290 nan 0.000 0.575 397 R N -1.117 119.384 120.500 0.001 0.000 2.694 397 R HA 0.466 4.812 4.340 0.010 0.000 0.268 397 R C -0.309 175.979 176.300 -0.020 0.000 1.061 397 R CA 0.156 56.234 56.100 -0.037 0.000 1.133 397 R CB 0.352 30.630 30.300 -0.037 0.000 1.020 397 R HN 0.673 nan 8.270 nan 0.000 0.475 398 V N 3.582 123.437 119.914 -0.098 0.000 2.569 398 V HA 0.219 4.345 4.120 0.010 0.000 0.301 398 V C -1.231 174.779 176.094 -0.141 0.000 1.044 398 V CA -0.874 61.365 62.300 -0.101 0.000 0.874 398 V CB 1.552 33.211 31.823 -0.272 0.000 1.002 398 V HN 0.821 nan 8.190 nan 0.000 0.424 399 H N 4.344 123.404 119.070 -0.016 0.000 2.604 399 H HA 0.534 5.096 4.556 0.010 0.000 0.306 399 H C -0.860 174.501 175.328 0.056 0.000 1.075 399 H CA -0.255 55.872 56.048 0.132 0.000 1.357 399 H CB 0.675 30.606 29.762 0.282 0.000 1.426 399 H HN 0.526 nan 8.280 nan 0.000 0.470 400 F N 2.706 122.836 119.950 0.300 0.000 2.313 400 F HA 0.279 4.811 4.527 0.010 0.000 0.369 400 F C -0.155 175.863 175.800 0.364 0.000 1.109 400 F CA -0.549 57.675 58.000 0.373 0.000 1.132 400 F CB 0.563 39.645 39.000 0.138 0.000 1.291 400 F HN 0.431 nan 8.300 nan 0.000 0.496 401 C N 4.429 124.044 119.300 0.525 0.000 2.281 401 C HA 0.840 5.306 4.460 0.010 0.000 0.325 401 C C 0.232 175.349 174.990 0.212 0.000 1.282 401 C CA -0.981 58.287 59.018 0.417 0.000 1.640 401 C CB -0.012 28.037 27.740 0.515 0.000 2.288 401 C HN 0.685 nan 8.230 nan 0.000 0.507 402 V N -0.085 119.836 119.914 0.011 0.000 3.182 402 V HA 0.711 4.837 4.120 0.010 0.000 0.308 402 V C -1.028 174.734 176.094 -0.553 0.000 1.240 402 V CA -0.508 61.556 62.300 -0.393 0.000 1.063 402 V CB 1.725 33.467 31.823 -0.136 0.000 1.076 402 V HN 0.618 nan 8.190 nan 0.000 0.446 403 D N -0.303 119.626 120.400 -0.785 0.000 2.432 403 D HA 0.322 4.967 4.640 0.010 0.000 0.258 403 D C 0.070 176.232 176.300 -0.230 0.000 1.146 403 D CA -0.461 53.214 54.000 -0.540 0.000 1.015 403 D CB 1.660 42.057 40.800 -0.672 0.000 1.107 403 D HN 0.774 nan 8.370 nan 0.000 0.529 404 E N 0.992 121.128 120.200 -0.107 0.000 2.222 404 E HA 0.098 4.454 4.350 0.010 0.000 0.312 404 E C -0.501 176.048 176.600 -0.086 0.000 1.263 404 E CA 0.229 56.588 56.400 -0.069 0.000 1.356 404 E CB 0.147 29.837 29.700 -0.018 0.000 1.180 404 E HN 0.179 nan 8.360 nan 0.000 0.494 405 E N 0.700 120.825 120.200 -0.125 0.000 2.278 405 E HA 0.195 4.551 4.350 0.010 0.000 0.272 405 E C 0.226 176.742 176.600 -0.140 0.000 0.890 405 E CA -0.504 55.822 56.400 -0.124 0.000 0.770 405 E CB 1.649 31.266 29.700 -0.137 0.000 1.212 405 E HN 0.189 nan 8.360 nan 0.000 0.415 406 R N 1.235 121.663 120.500 -0.120 0.000 2.127 406 R HA -0.198 4.148 4.340 0.010 0.000 0.238 406 R C 2.013 178.181 176.300 -0.220 0.000 1.134 406 R CA 1.718 57.764 56.100 -0.091 0.000 0.975 406 R CB 0.092 30.363 30.300 -0.049 0.000 0.865 406 R HN 0.597 nan 8.270 nan 0.000 0.447 407 E N 1.446 121.454 120.200 -0.321 0.000 2.058 407 E HA -0.231 4.125 4.350 0.010 0.000 0.194 407 E C 1.433 177.571 176.600 -0.770 0.000 0.997 407 E CA 1.637 57.603 56.400 -0.724 0.000 0.801 407 E CB 0.101 29.651 29.700 -0.250 0.000 0.746 407 E HN 0.397 nan 8.360 nan 0.000 0.450 408 E N -0.127 119.855 120.200 -0.364 0.000 2.152 408 E HA -0.173 4.183 4.350 0.010 0.000 0.192 408 E C 2.274 178.793 176.600 -0.135 0.000 0.983 408 E CA 0.974 57.253 56.400 -0.202 0.000 0.818 408 E CB 0.003 29.587 29.700 -0.193 0.000 0.758 408 E HN 0.408 nan 8.360 nan 0.000 0.467 409 Q N 0.054 119.751 119.800 -0.172 0.000 2.020 409 Q HA -0.169 4.177 4.340 0.010 0.000 0.198 409 Q C 2.135 178.110 176.000 -0.041 0.000 0.974 409 Q CA 1.710 57.467 55.803 -0.077 0.000 0.829 409 Q CB -0.339 28.367 28.738 -0.052 0.000 0.894 409 Q HN 0.563 nan 8.270 nan 0.000 0.433 410 Y N -0.643 119.656 120.300 -0.001 0.000 2.352 410 Y HA -0.050 4.505 4.550 0.010 0.000 0.292 410 Y C 2.030 177.932 175.900 0.004 0.000 1.136 410 Y CA 0.984 59.081 58.100 -0.004 0.000 1.227 410 Y CB -0.733 37.746 38.460 0.031 0.000 0.991 410 Y HN -0.127 nan 8.280 nan 0.000 0.545 411 T N 1.120 115.648 114.554 -0.044 0.000 2.674 411 T HA -0.173 4.183 4.350 0.010 0.000 0.265 411 T C 2.300 176.965 174.700 -0.059 0.000 1.039 411 T CA 1.645 63.785 62.100 0.067 0.000 1.150 411 T CB -0.673 68.263 68.868 0.114 0.000 0.864 411 T HN 0.583 nan 8.240 nan 0.000 0.427 412 A N 1.336 124.074 122.820 -0.137 0.000 1.883 412 A HA -0.038 4.288 4.320 0.010 0.000 0.217 412 A C 2.336 179.599 177.584 -0.536 0.000 1.186 412 A CA 1.396 53.158 52.037 -0.458 0.000 0.624 412 A CB -0.988 17.986 19.000 -0.042 0.000 0.822 412 A HN 0.470 nan 8.150 nan 0.000 0.444 413 L N -2.234 118.815 121.223 -0.291 0.000 2.046 413 L HA -0.201 4.145 4.340 0.010 0.000 0.208 413 L C 2.604 179.328 176.870 -0.244 0.000 1.077 413 L CA 1.712 56.377 54.840 -0.291 0.000 0.747 413 L CB -0.655 41.327 42.059 -0.128 0.000 0.896 413 L HN 0.573 nan 8.230 nan 0.000 0.432 414 Y N 0.219 120.372 120.300 -0.245 0.000 2.207 414 Y HA -0.298 4.258 4.550 0.010 0.000 0.287 414 Y C 2.573 178.329 175.900 -0.240 0.000 1.156 414 Y CA 1.302 59.282 58.100 -0.200 0.000 1.182 414 Y CB -0.553 37.830 38.460 -0.128 0.000 0.979 414 Y HN 0.189 nan 8.280 nan 0.000 0.521 415 C N -0.368 118.696 119.300 -0.394 0.000 2.457 415 C HA -0.121 4.345 4.460 0.010 0.000 0.278 415 C C 2.815 177.535 174.990 -0.450 0.000 1.309 415 C CA 0.996 59.795 59.018 -0.365 0.000 1.735 415 C CB -1.271 26.230 27.740 -0.398 0.000 1.992 415 C HN 0.673 nan 8.230 nan 0.000 0.493 416 M N 0.645 119.713 119.600 -0.885 0.000 2.108 416 M HA -0.245 4.240 4.480 0.010 0.000 0.261 416 M C 2.452 178.388 176.300 -0.607 0.000 1.066 416 M CA 1.691 56.309 55.300 -1.136 0.000 1.107 416 M CB -0.340 31.476 32.600 -1.308 0.000 1.356 416 M HN 0.452 nan 8.290 nan 0.000 0.406 417 Q N -0.345 119.188 119.800 -0.445 0.000 2.045 417 Q HA -0.221 4.125 4.340 0.010 0.000 0.206 417 Q C 2.131 177.962 176.000 -0.282 0.000 0.991 417 Q CA 1.998 57.617 55.803 -0.307 0.000 0.851 417 Q CB -0.382 28.213 28.738 -0.238 0.000 0.911 417 Q HN 0.707 nan 8.270 nan 0.000 0.418 418 A N 1.025 123.669 122.820 -0.293 0.000 1.883 418 A HA -0.199 4.127 4.320 0.010 0.000 0.217 418 A C 2.295 179.787 177.584 -0.152 0.000 1.186 418 A CA 1.843 53.780 52.037 -0.167 0.000 0.624 418 A CB -0.950 17.994 19.000 -0.092 0.000 0.822 418 A HN 0.445 nan 8.150 nan 0.000 0.444 419 A N -0.276 122.296 122.820 -0.413 0.000 1.851 419 A HA -0.224 4.102 4.320 0.010 0.000 0.216 419 A C 1.932 179.261 177.584 -0.425 0.000 1.195 419 A CA 1.766 53.309 52.037 -0.823 0.000 0.622 419 A CB -0.732 17.473 19.000 -1.324 0.000 0.831 419 A HN 0.626 nan 8.150 nan 0.000 0.444 420 E N -0.474 119.511 120.200 -0.358 0.000 2.160 420 E HA -0.148 4.208 4.350 0.010 0.000 0.195 420 E C 2.162 178.658 176.600 -0.174 0.000 0.991 420 E CA 0.860 57.114 56.400 -0.243 0.000 0.810 420 E CB -0.276 29.287 29.700 -0.228 0.000 0.742 420 E HN 0.632 nan 8.360 nan 0.000 0.466 421 A N 0.968 123.691 122.820 -0.161 0.000 2.067 421 A HA -0.103 4.223 4.320 0.010 0.000 0.219 421 A C 2.222 179.756 177.584 -0.084 0.000 1.158 421 A CA 1.245 53.217 52.037 -0.108 0.000 0.661 421 A CB -0.229 18.712 19.000 -0.097 0.000 0.801 421 A HN 0.218 nan 8.150 nan 0.000 0.452 422 V N -4.407 115.451 119.914 -0.092 0.000 3.444 422 V HA 0.577 4.702 4.120 0.010 0.000 0.308 422 V C 1.080 177.131 176.094 -0.071 0.000 1.371 422 V CA 0.370 62.632 62.300 -0.062 0.000 1.141 422 V CB -0.782 31.025 31.823 -0.026 0.000 1.037 422 V HN 1.348 nan 8.190 nan 0.000 0.433 423 G N 0.732 109.474 108.800 -0.096 0.000 2.140 423 G HA2 -0.179 3.787 3.960 0.010 0.000 0.211 423 G HA3 -0.179 3.787 3.960 0.010 0.000 0.211 423 G C -0.346 174.493 174.900 -0.102 0.000 1.013 423 G CA 0.132 45.180 45.100 -0.086 0.000 0.705 423 G HN 0.539 nan 8.290 nan 0.000 0.508 424 L N 0.399 121.528 121.223 -0.156 0.000 2.307 424 L HA 0.566 4.912 4.340 0.010 0.000 0.284 424 L C 0.618 177.384 176.870 -0.173 0.000 1.023 424 L CA -0.841 53.893 54.840 -0.177 0.000 0.810 424 L CB 1.785 43.671 42.059 -0.287 0.000 1.231 424 L HN 0.295 nan 8.230 nan 0.000 0.423 425 E N 1.657 121.780 120.200 -0.128 0.000 2.259 425 E HA 0.382 4.738 4.350 0.010 0.000 0.281 425 E C -0.232 176.300 176.600 -0.114 0.000 1.037 425 E CA -0.398 55.932 56.400 -0.117 0.000 0.854 425 E CB 1.184 30.829 29.700 -0.090 0.000 1.051 425 E HN 0.724 nan 8.360 nan 0.000 0.409 426 G N 3.707 112.439 108.800 -0.114 0.000 2.410 426 G HA2 0.414 4.380 3.960 0.010 0.000 0.330 426 G HA3 0.414 4.380 3.960 0.010 0.000 0.330 426 G C -1.117 173.740 174.900 -0.071 0.000 1.142 426 G CA -0.536 44.539 45.100 -0.043 0.000 0.902 426 G HN 0.465 nan 8.290 nan 0.000 0.491 427 K N 1.440 121.847 120.400 0.011 0.000 2.652 427 K HA 0.313 4.639 4.320 0.010 0.000 0.249 427 K C -1.366 175.291 176.600 0.096 0.000 0.986 427 K CA -0.774 55.490 56.287 -0.037 0.000 0.867 427 K CB 1.657 34.054 32.500 -0.172 0.000 1.201 427 K HN 0.364 nan 8.250 nan 0.000 0.450 428 L N 5.005 126.253 121.223 0.041 0.000 2.360 428 L HA 0.334 4.680 4.340 0.010 0.000 0.276 428 L C -1.291 175.619 176.870 0.066 0.000 1.121 428 L CA 0.220 55.106 54.840 0.078 0.000 0.845 428 L CB 0.508 42.558 42.059 -0.014 0.000 1.143 428 L HN 0.718 nan 8.230 nan 0.000 0.452 429 C N 6.731 126.106 119.300 0.126 0.000 2.437 429 C HA 0.476 4.941 4.460 0.010 0.000 0.307 429 C C 0.213 175.236 174.990 0.055 0.000 1.093 429 C CA -1.243 57.810 59.018 0.059 0.000 1.463 429 C CB -0.738 27.062 27.740 0.099 0.000 1.926 429 C HN 0.674 nan 8.230 nan 0.000 0.420 430 I N 4.049 124.615 120.570 -0.007 0.000 2.474 430 I HA 0.275 4.451 4.170 0.010 0.000 0.287 430 I C 0.730 176.807 176.117 -0.066 0.000 1.048 430 I CA 0.214 61.494 61.300 -0.032 0.000 1.383 430 I CB 0.338 38.318 38.000 -0.034 0.000 1.412 430 I HN 0.647 nan 8.210 nan 0.000 0.531 431 L N 4.262 125.419 121.223 -0.110 0.000 6.828 431 L HA -0.362 3.984 4.340 0.010 0.000 0.053 431 L C 0.159 176.696 176.870 -0.555 0.000 1.638 431 L CA 1.332 55.971 54.840 -0.335 0.000 1.687 431 L CB -0.804 41.250 42.059 -0.008 0.000 2.704 431 L HN 0.602 nan 8.230 nan 0.000 1.061 432 F N -1.526 118.543 119.950 0.198 0.000 2.825 432 F HA 0.194 4.727 4.527 0.010 0.000 0.322 432 F C 1.049 176.934 175.800 0.141 0.000 1.127 432 F CA 0.045 58.195 58.000 0.250 0.000 1.164 432 F CB 0.130 39.232 39.000 0.171 0.000 1.101 432 F HN 0.286 nan 8.300 nan 0.000 0.529 433 D N 0.722 121.208 120.400 0.143 0.000 2.349 433 D HA -0.087 4.559 4.640 0.010 0.000 0.224 433 D C 2.030 178.304 176.300 -0.042 0.000 1.029 433 D CA 0.603 54.645 54.000 0.070 0.000 0.879 433 D CB 0.314 41.146 40.800 0.054 0.000 0.906 433 D HN 0.190 nan 8.370 nan 0.000 0.528 434 E N -0.829 119.244 120.200 -0.212 0.000 2.216 434 E HA 0.009 4.365 4.350 0.010 0.000 0.192 434 E C -0.352 176.024 176.600 -0.372 0.000 0.988 434 E CA 0.521 56.686 56.400 -0.391 0.000 0.834 434 E CB -0.004 29.281 29.700 -0.692 0.000 0.772 434 E HN 0.143 nan 8.360 nan 0.000 0.479 435 F N 0.839 120.811 119.950 0.035 0.000 2.422 435 F HA 0.543 5.076 4.527 0.010 0.000 0.333 435 F C 0.570 176.324 175.800 -0.077 0.000 1.095 435 F CA -0.762 57.217 58.000 -0.035 0.000 1.038 435 F CB 1.112 40.073 39.000 -0.065 0.000 1.156 435 F HN -0.283 nan 8.300 nan 0.000 0.483 436 R N 1.548 122.102 120.500 0.089 0.000 2.795 436 R HA 0.443 4.789 4.340 0.010 0.000 0.275 436 R C -1.500 174.760 176.300 -0.066 0.000 0.981 436 R CA -1.097 55.011 56.100 0.014 0.000 0.917 436 R CB 1.790 32.135 30.300 0.075 0.000 1.202 436 R HN 0.410 nan 8.270 nan 0.000 0.469 437 F N 1.815 121.825 119.950 0.102 0.000 2.427 437 F HA 0.081 4.614 4.527 0.010 0.000 0.352 437 F C 1.366 177.191 175.800 0.041 0.000 1.100 437 F CA -0.111 57.925 58.000 0.059 0.000 1.191 437 F CB 0.536 39.553 39.000 0.029 0.000 1.128 437 F HN 0.466 nan 8.300 nan 0.000 0.533 438 D N 0.855 121.387 120.400 0.221 0.000 2.506 438 D HA 0.079 4.725 4.640 0.010 0.000 0.272 438 D C 0.687 177.030 176.300 0.072 0.000 1.214 438 D CA -0.427 53.651 54.000 0.130 0.000 1.067 438 D CB 0.319 41.193 40.800 0.123 0.000 1.117 438 D HN 0.350 nan 8.370 nan 0.000 0.578 439 D N -0.949 119.475 120.400 0.040 0.000 2.172 439 D HA -0.169 4.477 4.640 0.010 0.000 0.196 439 D C 0.628 176.892 176.300 -0.060 0.000 0.999 439 D CA 1.272 55.269 54.000 -0.005 0.000 0.856 439 D CB -0.195 40.608 40.800 0.004 0.000 0.934 439 D HN 0.338 nan 8.370 nan 0.000 0.453 440 N N -1.040 117.612 118.700 -0.081 0.000 2.251 440 N HA 0.241 4.987 4.740 0.010 0.000 0.217 440 N C 0.809 176.064 175.510 -0.425 0.000 1.124 440 N CA 0.600 53.525 53.050 -0.208 0.000 0.843 440 N CB 1.066 39.469 38.487 -0.140 0.000 1.024 440 N HN 0.164 nan 8.380 nan 0.000 0.501 441 G N 0.356 108.999 108.800 -0.260 0.000 2.143 441 G HA2 -0.273 3.693 3.960 0.010 0.000 0.248 441 G HA3 -0.273 3.693 3.960 0.010 0.000 0.248 441 G C -0.378 174.487 174.900 -0.059 0.000 0.991 441 G CA 0.040 45.008 45.100 -0.220 0.000 0.689 441 G HN 0.560 nan 8.290 nan 0.000 0.522 442 H N -1.095 118.083 119.070 0.180 0.000 2.472 442 H HA 0.525 5.087 4.556 0.010 0.000 0.335 442 H C 0.439 175.856 175.328 0.149 0.000 1.136 442 H CA -0.885 55.257 56.048 0.157 0.000 1.264 442 H CB 1.783 31.593 29.762 0.081 0.000 1.486 442 H HN 0.115 nan 8.280 nan 0.000 0.517 443 V N 4.086 124.102 119.914 0.170 0.000 2.521 443 V HA 0.135 4.261 4.120 0.010 0.000 0.286 443 V C 0.125 176.235 176.094 0.027 0.000 1.034 443 V CA -0.135 62.131 62.300 -0.057 0.000 1.045 443 V CB 0.382 32.071 31.823 -0.224 0.000 0.974 443 V HN 0.562 nan 8.190 nan 0.000 0.480 444 V N 1.638 121.593 119.914 0.069 0.000 2.876 444 V HA 0.761 4.887 4.120 0.010 0.000 0.312 444 V C -0.581 175.620 176.094 0.179 0.000 1.085 444 V CA -1.174 61.196 62.300 0.117 0.000 0.945 444 V CB 2.025 33.913 31.823 0.109 0.000 1.017 444 V HN 0.835 nan 8.190 nan 0.000 0.428 445 D N 1.958 122.466 120.400 0.180 0.000 2.354 445 D HA 0.289 4.935 4.640 0.010 0.000 0.247 445 D C 1.286 177.635 176.300 0.081 0.000 1.138 445 D CA 0.149 54.231 54.000 0.138 0.000 0.958 445 D CB 1.427 42.404 40.800 0.296 0.000 1.144 445 D HN 0.797 nan 8.370 nan 0.000 0.458 446 S N -0.546 115.169 115.700 0.025 0.000 2.547 446 S HA -0.146 4.330 4.470 0.010 0.000 0.235 446 S C 0.638 175.256 174.600 0.029 0.000 0.980 446 S CA 0.385 58.597 58.200 0.019 0.000 0.941 446 S CB -0.323 62.871 63.200 -0.009 0.000 0.763 446 S HN 0.474 nan 8.310 nan 0.000 0.532 447 D N 1.414 121.840 120.400 0.042 0.000 2.328 447 D HA 0.238 4.884 4.640 0.010 0.000 0.226 447 D C 1.447 177.777 176.300 0.050 0.000 1.066 447 D CA 0.711 54.734 54.000 0.039 0.000 0.861 447 D CB -0.169 40.652 40.800 0.035 0.000 0.912 447 D HN 0.586 nan 8.370 nan 0.000 0.521 448 G N 0.450 109.287 108.800 0.063 0.000 2.153 448 G HA2 -0.278 3.688 3.960 0.010 0.000 0.252 448 G HA3 -0.278 3.688 3.960 0.010 0.000 0.252 448 G C 0.330 175.278 174.900 0.080 0.000 0.994 448 G CA 0.195 45.335 45.100 0.068 0.000 0.698 448 G HN 0.307 nan 8.290 nan 0.000 0.521 449 V N 0.829 120.804 119.914 0.102 0.000 2.465 449 V HA 0.445 4.570 4.120 0.010 0.000 0.279 449 V C 1.159 177.330 176.094 0.128 0.000 1.045 449 V CA -0.718 61.651 62.300 0.114 0.000 0.938 449 V CB 1.561 33.464 31.823 0.134 0.000 0.986 449 V HN 0.460 nan 8.190 nan 0.000 0.467 450 R N 3.643 124.199 120.500 0.093 0.000 2.389 450 R HA 0.349 4.695 4.340 0.010 0.000 0.295 450 R C -0.683 175.647 176.300 0.051 0.000 1.075 450 R CA -0.515 55.624 56.100 0.064 0.000 1.005 450 R CB 0.944 31.260 30.300 0.027 0.000 0.987 450 R HN 0.573 nan 8.270 nan 0.000 0.452 451 V N 6.259 126.162 119.914 -0.019 0.000 2.617 451 V HA -0.076 4.050 4.120 0.010 0.000 0.304 451 V C 1.321 177.398 176.094 -0.029 0.000 1.040 451 V CA 0.893 63.127 62.300 -0.110 0.000 1.149 451 V CB 0.846 32.519 31.823 -0.250 0.000 0.914 451 V HN 0.926 nan 8.190 nan 0.000 0.487 452 R N 2.253 122.772 120.500 0.030 0.000 2.306 452 R HA 0.270 4.616 4.340 0.010 0.000 0.183 452 R C -0.056 176.251 176.300 0.011 0.000 0.937 452 R CA -0.064 56.058 56.100 0.037 0.000 1.118 452 R CB 0.447 30.795 30.300 0.081 0.000 1.224 452 R HN 0.699 nan 8.270 nan 0.000 0.597 453 N N 0.864 119.602 118.700 0.064 0.000 2.346 453 N HA 0.286 5.032 4.740 0.010 0.000 0.289 453 N C -1.457 174.090 175.510 0.061 0.000 1.027 453 N CA -0.289 52.807 53.050 0.077 0.000 0.864 453 N CB 3.315 41.932 38.487 0.217 0.000 1.370 453 N HN -0.178 nan 8.380 nan 0.000 0.481 454 V N 2.319 122.197 119.914 -0.060 0.000 2.407 454 V HA 0.311 4.437 4.120 0.010 0.000 0.291 454 V C -0.666 175.561 176.094 0.221 0.000 1.018 454 V CA -0.846 61.472 62.300 0.030 0.000 0.842 454 V CB 1.751 33.520 31.823 -0.089 0.000 0.996 454 V HN 0.654 nan 8.190 nan 0.000 0.426 455 W N 7.796 129.103 121.300 0.011 0.000 2.381 455 W HA 0.661 5.326 4.660 0.009 0.000 0.329 455 W C -0.124 176.477 176.519 0.136 0.000 1.157 455 W CA -0.203 57.217 57.345 0.124 0.000 1.240 455 W CB 0.923 30.311 29.460 -0.119 0.000 1.199 455 W HN 0.499 nan 8.180 nan 0.000 0.579 456 K N 2.603 122.667 120.400 -0.560 0.000 2.568 456 K HA 0.273 4.598 4.320 0.010 0.000 0.273 456 K C -0.259 175.826 176.600 -0.857 0.000 0.951 456 K CA -0.014 56.022 56.287 -0.418 0.000 0.854 456 K CB 1.175 33.633 32.500 -0.070 0.000 1.424 456 K HN 0.588 nan 8.250 nan 0.000 0.427 457 T N -2.754 111.496 114.554 -0.506 0.000 3.031 457 T HA 0.138 4.494 4.350 0.010 0.000 0.254 457 T C 0.485 175.021 174.700 -0.273 0.000 1.060 457 T CA -0.174 61.690 62.100 -0.393 0.000 1.135 457 T CB -0.473 68.225 68.868 -0.284 0.000 0.896 457 T HN 0.507 nan 8.240 nan 0.000 0.472 458 W N 2.131 123.316 121.300 -0.191 0.000 2.493 458 W HA 0.232 4.898 4.660 0.009 0.000 0.337 458 W C 0.604 176.938 176.519 -0.308 0.000 1.234 458 W CA -0.728 56.506 57.345 -0.185 0.000 1.286 458 W CB -0.215 29.157 29.460 -0.146 0.000 1.188 458 W HN 0.157 nan 8.180 nan 0.000 0.564 459 M N 3.031 122.660 119.600 0.047 0.000 2.274 459 M HA 0.099 4.585 4.480 0.010 0.000 0.344 459 M C 0.465 176.689 176.300 -0.126 0.000 1.161 459 M CA -0.392 54.863 55.300 -0.075 0.000 1.126 459 M CB 0.866 33.474 32.600 0.012 0.000 1.522 459 M HN 0.601 nan 8.290 nan 0.000 0.461 460 W N 0.441 121.695 121.300 -0.077 0.000 2.425 460 W HA -0.108 4.558 4.660 0.010 0.000 0.277 460 W C 1.734 178.162 176.519 -0.152 0.000 1.231 460 W CA 0.613 57.868 57.345 -0.150 0.000 1.248 460 W CB -0.120 29.221 29.460 -0.197 0.000 1.117 460 W HN 0.662 nan 8.180 nan 0.000 0.568 461 E N -0.139 120.126 120.200 0.108 0.000 2.072 461 E HA -0.154 4.202 4.350 0.010 0.000 0.191 461 E C 2.157 178.773 176.600 0.027 0.000 0.985 461 E CA 1.756 58.183 56.400 0.046 0.000 0.801 461 E CB -0.687 29.043 29.700 0.049 0.000 0.750 461 E HN 0.001 nan 8.360 nan 0.000 0.452 462 S N 0.524 116.243 115.700 0.032 0.000 2.368 462 S HA -0.188 4.287 4.470 0.010 0.000 0.225 462 S C 2.073 176.652 174.600 -0.034 0.000 1.030 462 S CA 1.014 59.230 58.200 0.027 0.000 0.999 462 S CB -0.380 62.873 63.200 0.089 0.000 0.844 462 S HN 0.419 nan 8.310 nan 0.000 0.459 463 A N 1.556 124.329 122.820 -0.078 0.000 1.877 463 A HA -0.052 4.274 4.320 0.010 0.000 0.216 463 A C 2.088 179.625 177.584 -0.078 0.000 1.186 463 A CA 1.275 53.240 52.037 -0.121 0.000 0.620 463 A CB -0.763 18.138 19.000 -0.165 0.000 0.822 463 A HN 0.471 nan 8.150 nan 0.000 0.443 464 I N -0.619 119.879 120.570 -0.120 0.000 2.208 464 I HA -0.243 3.932 4.170 0.010 0.000 0.245 464 I C 2.631 178.771 176.117 0.039 0.000 1.097 464 I CA 1.779 62.945 61.300 -0.224 0.000 1.363 464 I CB -0.551 37.248 38.000 -0.336 0.000 1.051 464 I HN 0.262 nan 8.210 nan 0.000 0.413 465 T N -0.382 114.223 114.554 0.085 0.000 2.708 465 T HA -0.244 4.112 4.350 0.010 0.000 0.266 465 T C 1.571 176.341 174.700 0.117 0.000 1.037 465 T CA 1.962 64.154 62.100 0.153 0.000 1.146 465 T CB -0.343 68.578 68.868 0.088 0.000 0.865 465 T HN 0.388 nan 8.240 nan 0.000 0.435 466 D N -0.539 119.878 120.400 0.028 0.000 2.218 466 D HA -0.121 4.525 4.640 0.010 0.000 0.204 466 D C 1.698 177.992 176.300 -0.008 0.000 0.976 466 D CA 0.695 54.675 54.000 -0.033 0.000 0.853 466 D CB -0.132 40.587 40.800 -0.136 0.000 0.939 466 D HN 0.457 nan 8.370 nan 0.000 0.481 467 Y N -0.226 120.012 120.300 -0.103 0.000 2.070 467 Y HA -0.296 4.260 4.550 0.010 0.000 0.280 467 Y C 1.664 177.506 175.900 -0.097 0.000 1.148 467 Y CA 1.832 59.858 58.100 -0.124 0.000 1.125 467 Y CB -0.616 37.748 38.460 -0.160 0.000 0.975 467 Y HN 0.036 nan 8.280 nan 0.000 0.492 468 Y N -0.176 120.235 120.300 0.184 0.000 2.224 468 Y HA -0.212 4.343 4.550 0.010 0.000 0.289 468 Y C 2.596 178.468 175.900 -0.047 0.000 1.146 468 Y CA 1.074 59.218 58.100 0.072 0.000 1.182 468 Y CB -1.252 37.288 38.460 0.132 0.000 0.983 468 Y HN 0.272 nan 8.280 nan 0.000 0.524 469 A N 0.344 123.218 122.820 0.091 0.000 1.841 469 A HA -0.196 4.129 4.320 0.010 0.000 0.216 469 A C 2.550 180.069 177.584 -0.109 0.000 1.199 469 A CA 2.286 54.315 52.037 -0.013 0.000 0.621 469 A CB -1.486 17.497 19.000 -0.028 0.000 0.835 469 A HN 0.406 nan 8.150 nan 0.000 0.445 470 A N -0.338 122.374 122.820 -0.180 0.000 1.940 470 A HA -0.320 4.006 4.320 0.010 0.000 0.221 470 A C 2.235 179.623 177.584 -0.325 0.000 1.190 470 A CA 2.534 54.390 52.037 -0.301 0.000 0.647 470 A CB -0.648 18.144 19.000 -0.348 0.000 0.821 470 A HN 0.631 nan 8.150 nan 0.000 0.457 471 R N -0.489 119.835 120.500 -0.294 0.000 2.082 471 R HA -0.180 4.166 4.340 0.010 0.000 0.234 471 R C 2.245 178.463 176.300 -0.137 0.000 1.136 471 R CA 1.908 57.877 56.100 -0.219 0.000 0.935 471 R CB -0.351 29.857 30.300 -0.154 0.000 0.842 471 R HN 0.669 nan 8.270 nan 0.000 0.430 472 E N 0.180 120.328 120.200 -0.088 0.000 2.038 472 E HA -0.265 4.091 4.350 0.010 0.000 0.195 472 E C 1.915 178.453 176.600 -0.103 0.000 1.000 472 E CA 1.596 57.955 56.400 -0.069 0.000 0.803 472 E CB -0.166 29.510 29.700 -0.040 0.000 0.750 472 E HN 0.487 nan 8.360 nan 0.000 0.448 473 E N 0.279 120.398 120.200 -0.135 0.000 2.333 473 E HA -0.169 4.187 4.350 0.010 0.000 0.198 473 E C 1.615 178.086 176.600 -0.214 0.000 1.007 473 E CA 0.855 57.161 56.400 -0.156 0.000 0.845 473 E CB 0.185 29.786 29.700 -0.166 0.000 0.766 473 E HN 0.077 nan 8.360 nan 0.000 0.507 474 R N -1.388 118.947 120.500 -0.275 0.000 2.435 474 R HA 0.268 4.614 4.340 0.010 0.000 0.221 474 R C 0.305 176.507 176.300 -0.164 0.000 0.885 474 R CA 0.298 56.184 56.100 -0.358 0.000 1.018 474 R CB 1.529 31.355 30.300 -0.790 0.000 1.259 474 R HN 0.135 nan 8.270 nan 0.000 0.597 475 G N 1.408 110.144 108.800 -0.108 0.000 2.712 475 G HA2 -0.213 3.753 3.960 0.010 0.000 0.686 475 G HA3 -0.213 3.753 3.960 0.010 0.000 0.686 475 G C -0.003 174.901 174.900 0.007 0.000 1.321 475 G CA -0.462 44.620 45.100 -0.030 0.000 0.813 475 G HN 0.196 nan 8.290 nan 0.000 0.599 476 E N 0.053 120.261 120.200 0.013 0.000 2.208 476 E HA -0.099 4.257 4.350 0.010 0.000 0.193 476 E C 2.130 178.763 176.600 0.055 0.000 0.988 476 E CA 0.863 57.278 56.400 0.025 0.000 0.828 476 E CB 0.057 29.763 29.700 0.010 0.000 0.763 476 E HN 0.478 nan 8.360 nan 0.000 0.478 477 N N -0.006 118.727 118.700 0.056 0.000 2.609 477 N HA -0.119 4.627 4.740 0.010 0.000 0.190 477 N C -0.274 175.278 175.510 0.070 0.000 1.157 477 N CA 0.079 53.155 53.050 0.043 0.000 0.918 477 N CB 0.044 38.547 38.487 0.027 0.000 0.978 477 N HN 0.108 nan 8.380 nan 0.000 0.448 478 W N 1.623 122.871 121.300 -0.086 0.000 2.218 478 W HA 0.295 4.961 4.660 0.010 0.000 0.326 478 W C -0.569 175.875 176.519 -0.124 0.000 1.276 478 W CA -0.170 57.112 57.345 -0.105 0.000 1.210 478 W CB 0.517 29.907 29.460 -0.116 0.000 1.143 478 W HN -0.188 nan 8.180 nan 0.000 0.563 479 K N 6.982 126.780 120.400 -1.003 0.000 2.513 479 K HA 0.301 4.627 4.320 0.010 0.000 0.251 479 K C -2.431 173.246 176.600 -1.539 0.000 0.939 479 K CA -1.771 53.863 56.287 -1.088 0.000 0.793 479 K CB 2.188 34.358 32.500 -0.551 0.000 1.241 479 K HN 0.224 nan 8.250 nan 0.000 0.431 480 P HA 0.104 nan 4.420 nan 0.000 0.274 480 P C -0.855 175.951 177.300 -0.822 0.000 1.231 480 P CA -0.289 61.898 63.100 -1.521 0.000 0.790 480 P CB 1.136 31.644 31.700 -1.987 0.000 0.951 481 S N 0.286 115.687 115.700 -0.499 0.000 2.607 481 S HA 0.493 4.968 4.470 0.010 0.000 0.273 481 S C -2.443 172.179 174.600 0.036 0.000 1.148 481 S CA -1.454 56.633 58.200 -0.189 0.000 0.833 481 S CB 1.282 64.400 63.200 -0.138 0.000 1.130 481 S HN 0.101 nan 8.310 nan 0.000 0.470 482 P HA -0.047 nan 4.420 nan 0.000 0.221 482 P C 0.781 178.176 177.300 0.158 0.000 1.145 482 P CA 1.155 64.352 63.100 0.162 0.000 0.795 482 P CB -0.009 31.751 31.700 0.100 0.000 0.775 483 K N -0.930 119.540 120.400 0.117 0.000 2.288 483 K HA -0.021 4.305 4.320 0.010 0.000 0.201 483 K C 0.343 177.040 176.600 0.163 0.000 1.048 483 K CA 0.544 56.900 56.287 0.114 0.000 0.956 483 K CB -0.287 32.260 32.500 0.077 0.000 0.746 483 K HN 0.284 nan 8.250 nan 0.000 0.461 484 D N 2.008 122.548 120.400 0.233 0.000 2.350 484 D HA 0.075 4.721 4.640 0.010 0.000 0.249 484 D C -0.208 176.331 176.300 0.399 0.000 1.119 484 D CA 0.250 54.448 54.000 0.330 0.000 0.886 484 D CB 1.070 42.135 40.800 0.440 0.000 1.195 484 D HN -0.060 nan 8.370 nan 0.000 0.437 485 K N 0.646 121.211 120.400 0.276 0.000 2.174 485 K HA 0.320 4.646 4.320 0.010 0.000 0.275 485 K C -0.437 176.289 176.600 0.210 0.000 1.015 485 K CA -0.747 55.659 56.287 0.199 0.000 0.933 485 K CB 1.534 34.100 32.500 0.109 0.000 1.025 485 K HN 0.136 nan 8.250 nan 0.000 0.463 486 V N 4.536 124.500 119.914 0.083 0.000 2.427 486 V HA 0.137 4.263 4.120 0.010 0.000 0.268 486 V C 0.540 176.531 176.094 -0.171 0.000 1.046 486 V CA -0.290 61.973 62.300 -0.062 0.000 0.970 486 V CB 0.238 31.935 31.823 -0.210 0.000 1.001 486 V HN 0.672 nan 8.190 nan 0.000 0.476 487 R N 2.720 123.063 120.500 -0.262 0.000 2.531 487 R HA 0.352 4.698 4.340 0.010 0.000 0.260 487 R C 1.251 176.983 176.300 -0.945 0.000 1.144 487 R CA -0.881 54.871 56.100 -0.580 0.000 1.171 487 R CB 0.362 30.442 30.300 -0.367 0.000 1.199 487 R HN 0.548 nan 8.270 nan 0.000 0.594 488 L N 1.464 121.942 121.223 -1.242 0.000 2.012 488 L HA -0.236 4.110 4.340 0.010 0.000 0.210 488 L C 2.332 178.907 176.870 -0.492 0.000 1.073 488 L CA 1.879 56.087 54.840 -1.054 0.000 0.748 488 L CB -0.583 40.972 42.059 -0.841 0.000 0.891 488 L HN 0.947 nan 8.230 nan 0.000 0.431 489 C N -1.678 117.433 119.300 -0.315 0.000 2.422 489 C HA -0.101 4.365 4.460 0.010 0.000 0.279 489 C C 2.247 177.235 174.990 -0.004 0.000 1.305 489 C CA 0.424 59.388 59.018 -0.091 0.000 1.757 489 C CB -1.546 26.220 27.740 0.043 0.000 1.962 489 C HN 0.579 nan 8.230 nan 0.000 0.499 490 D N 1.119 121.500 120.400 -0.031 0.000 2.144 490 D HA -0.097 4.549 4.640 0.010 0.000 0.199 490 D C 2.000 178.298 176.300 -0.003 0.000 0.984 490 D CA 1.237 55.292 54.000 0.092 0.000 0.834 490 D CB -0.404 40.481 40.800 0.143 0.000 0.955 490 D HN 0.532 nan 8.370 nan 0.000 0.465 491 L N -0.124 121.014 121.223 -0.142 0.000 2.131 491 L HA -0.029 4.317 4.340 0.010 0.000 0.206 491 L C 1.831 178.721 176.870 0.034 0.000 1.087 491 L CA 1.248 55.989 54.840 -0.165 0.000 0.767 491 L CB -0.103 41.811 42.059 -0.241 0.000 0.917 491 L HN -0.087 nan 8.230 nan 0.000 0.441 492 L N -1.501 119.695 121.223 -0.044 0.000 2.425 492 L HA 0.188 4.533 4.340 0.010 0.000 0.215 492 L C 0.945 177.789 176.870 -0.043 0.000 1.065 492 L CA 0.866 55.610 54.840 -0.161 0.000 0.842 492 L CB 0.071 41.826 42.059 -0.506 0.000 1.033 492 L HN 0.056 nan 8.230 nan 0.000 0.474 493 L N -0.590 120.664 121.223 0.051 0.000 3.083 493 L HA 0.419 4.764 4.340 0.010 0.000 0.286 493 L C 0.645 177.641 176.870 0.209 0.000 1.307 493 L CA -0.508 54.391 54.840 0.098 0.000 0.897 493 L CB 0.207 42.322 42.059 0.092 0.000 1.306 493 L HN 0.102 nan 8.230 nan 0.000 0.569 494 G N -1.025 107.913 108.800 0.231 0.000 2.563 494 G HA2 0.114 4.080 3.960 0.010 0.000 0.283 494 G HA3 0.114 4.080 3.960 0.010 0.000 0.283 494 G C 0.295 175.412 174.900 0.363 0.000 1.309 494 G CA -0.270 45.003 45.100 0.288 0.000 1.022 494 G HN 0.181 nan 8.290 nan 0.000 0.501 495 D N -0.796 119.789 120.400 0.309 0.000 2.312 495 D HA -0.041 4.605 4.640 0.010 0.000 0.211 495 D C 0.251 176.705 176.300 0.257 0.000 0.964 495 D CA 0.604 54.759 54.000 0.258 0.000 0.877 495 D CB 0.231 41.096 40.800 0.108 0.000 0.924 495 D HN 0.237 nan 8.370 nan 0.000 0.515 496 D N -0.164 120.419 120.400 0.305 0.000 2.352 496 D HA -0.026 4.620 4.640 0.010 0.000 0.245 496 D C 0.123 176.664 176.300 0.402 0.000 1.224 496 D CA -0.403 53.747 54.000 0.249 0.000 0.879 496 D CB 0.201 41.111 40.800 0.183 0.000 1.057 496 D HN -0.001 nan 8.370 nan 0.000 0.491 497 W N 2.185 123.436 121.300 -0.081 0.000 3.290 497 W HA 0.175 4.841 4.660 0.009 0.000 0.287 497 W C 1.338 177.788 176.519 -0.115 0.000 1.288 497 W CA -0.314 56.935 57.345 -0.160 0.000 1.725 497 W CB -0.033 29.079 29.460 -0.580 0.000 1.103 497 W HN 0.511 nan 8.180 nan 0.000 0.670 498 E N 0.184 120.436 120.200 0.086 0.000 2.474 498 E HA 0.092 4.447 4.350 0.010 0.000 0.195 498 E C 0.475 177.188 176.600 0.187 0.000 1.039 498 E CA -0.058 56.282 56.400 -0.100 0.000 0.881 498 E CB 0.249 29.865 29.700 -0.139 0.000 0.970 498 E HN 0.098 nan 8.360 nan 0.000 0.486 499 I N 2.408 123.079 120.570 0.167 0.000 2.683 499 I HA -0.068 4.108 4.170 0.010 0.000 0.286 499 I C 0.301 176.402 176.117 -0.028 0.000 1.175 499 I CA 0.181 61.478 61.300 -0.004 0.000 1.429 499 I CB 0.355 38.234 38.000 -0.201 0.000 1.371 499 I HN -0.054 nan 8.210 nan 0.000 0.569 500 L N 7.615 128.779 121.223 -0.099 0.000 2.319 500 L HA 0.251 4.597 4.340 0.010 0.000 0.280 500 L C -0.825 175.697 176.870 -0.580 0.000 1.099 500 L CA -0.242 54.473 54.840 -0.209 0.000 0.828 500 L CB 0.128 42.099 42.059 -0.147 0.000 1.150 500 L HN 0.432 nan 8.230 nan 0.000 0.442 501 Y N 2.756 122.809 120.300 -0.410 0.000 2.335 501 Y HA 0.347 4.903 4.550 0.010 0.000 0.338 501 Y C -0.235 175.309 175.900 -0.592 0.000 0.977 501 Y CA -0.401 57.520 58.100 -0.298 0.000 1.114 501 Y CB 1.305 39.846 38.460 0.134 0.000 1.182 501 Y HN 0.322 nan 8.280 nan 0.000 0.463 502 F N 2.534 122.583 119.950 0.165 0.000 2.578 502 F HA 0.406 4.938 4.527 0.009 0.000 0.314 502 F C -0.161 175.515 175.800 -0.206 0.000 1.225 502 F CA -0.583 57.437 58.000 0.033 0.000 1.215 502 F CB 0.397 39.493 39.000 0.160 0.000 1.448 502 F HN 0.298 nan 8.300 nan 0.000 0.548 503 E N 2.198 122.398 120.200 0.001 0.000 2.278 503 E HA 0.323 4.679 4.350 0.010 0.000 0.272 503 E C -2.712 173.931 176.600 0.072 0.000 0.890 503 E CA -2.547 53.855 56.400 0.004 0.000 0.770 503 E CB 2.582 32.243 29.700 -0.065 0.000 1.212 503 E HN -0.045 nan 8.360 nan 0.000 0.415 504 P HA 0.053 nan 4.420 nan 0.000 0.270 504 P C 1.027 178.040 177.300 -0.478 0.000 1.223 504 P CA -0.176 62.783 63.100 -0.234 0.000 0.785 504 P CB 0.867 32.286 31.700 -0.469 0.000 0.923 505 M N 2.165 121.243 119.600 -0.869 0.000 2.143 505 M HA -0.147 4.338 4.480 0.010 0.000 0.258 505 M C 1.703 177.559 176.300 -0.740 0.000 1.071 505 M CA 2.080 56.388 55.300 -1.653 0.000 1.088 505 M CB -0.484 31.137 32.600 -1.632 0.000 1.360 505 M HN 0.483 nan 8.290 nan 0.000 0.404 506 W N -0.042 121.068 121.300 -0.317 0.000 2.525 506 W HA -0.101 4.565 4.660 0.011 0.000 0.259 506 W C 1.223 177.678 176.519 -0.107 0.000 1.253 506 W CA 0.525 57.786 57.345 -0.140 0.000 1.262 506 W CB -1.109 28.429 29.460 0.130 0.000 1.122 506 W HN 0.150 nan 8.180 nan 0.000 0.607 507 K N 2.087 122.197 120.400 -0.483 0.000 2.360 507 K HA -0.145 4.181 4.320 0.010 0.000 0.201 507 K C 2.075 178.578 176.600 -0.163 0.000 1.046 507 K CA 1.627 57.665 56.287 -0.416 0.000 0.945 507 K CB -0.578 31.602 32.500 -0.533 0.000 0.750 507 K HN 0.245 nan 8.250 nan 0.000 0.464 508 V N -2.088 117.760 119.914 -0.110 0.000 2.759 508 V HA -0.127 3.999 4.120 0.010 0.000 0.256 508 V C 1.790 177.927 176.094 0.071 0.000 1.080 508 V CA 1.286 63.576 62.300 -0.017 0.000 1.101 508 V CB -0.521 31.292 31.823 -0.016 0.000 0.698 508 V HN 0.172 nan 8.190 nan 0.000 0.477 509 I N 0.612 121.232 120.570 0.082 0.000 2.193 509 I HA -0.027 4.149 4.170 0.010 0.000 0.240 509 I C -0.048 176.233 176.117 0.272 0.000 1.084 509 I CA 1.420 62.807 61.300 0.146 0.000 1.365 509 I CB -1.191 36.763 38.000 -0.077 0.000 1.064 509 I HN 0.361 nan 8.210 nan 0.000 0.410 510 P HA -0.041 nan 4.420 nan 0.000 0.223 510 P C 1.298 178.695 177.300 0.161 0.000 1.151 510 P CA 1.164 64.438 63.100 0.290 0.000 0.787 510 P CB 0.026 31.834 31.700 0.178 0.000 0.788 511 S N -1.625 114.088 115.700 0.021 0.000 2.562 511 S HA 0.004 4.480 4.470 0.010 0.000 0.221 511 S C 0.956 175.592 174.600 0.059 0.000 0.975 511 S CA -0.050 58.135 58.200 -0.025 0.000 0.918 511 S CB -0.740 62.406 63.200 -0.090 0.000 0.772 511 S HN 0.184 nan 8.310 nan 0.000 0.531 512 N N 1.819 120.601 118.700 0.137 0.000 2.479 512 N HA 0.190 4.936 4.740 0.010 0.000 0.285 512 N C 0.470 175.987 175.510 0.013 0.000 1.075 512 N CA -0.018 53.074 53.050 0.070 0.000 0.967 512 N CB 1.004 39.573 38.487 0.136 0.000 1.137 512 N HN -0.013 nan 8.380 nan 0.000 0.472 513 K N 2.312 122.678 120.400 -0.057 0.000 2.211 513 K HA 0.012 4.338 4.320 0.010 0.000 0.203 513 K C 1.659 178.185 176.600 -0.123 0.000 1.050 513 K CA 1.057 57.318 56.287 -0.043 0.000 0.945 513 K CB -0.024 32.452 32.500 -0.041 0.000 0.732 513 K HN 0.659 nan 8.250 nan 0.000 0.451 514 A N 1.143 123.779 122.820 -0.307 0.000 2.093 514 A HA -0.205 4.121 4.320 0.010 0.000 0.222 514 A C 1.994 179.470 177.584 -0.181 0.000 1.162 514 A CA 1.270 53.077 52.037 -0.384 0.000 0.655 514 A CB -0.589 17.779 19.000 -1.053 0.000 0.805 514 A HN 0.374 nan 8.150 nan 0.000 0.461 515 I N -0.682 119.875 120.570 -0.022 0.000 2.928 515 I HA -0.125 4.051 4.170 0.010 0.000 0.266 515 I C 1.950 178.094 176.117 0.045 0.000 1.234 515 I CA 0.445 61.898 61.300 0.255 0.000 1.483 515 I CB -0.020 38.217 38.000 0.395 0.000 1.097 515 I HN 0.342 nan 8.210 nan 0.000 0.455 516 L N 1.149 122.357 121.223 -0.026 0.000 2.017 516 L HA -0.121 4.225 4.340 0.010 0.000 0.208 516 L C -0.368 176.386 176.870 -0.194 0.000 1.073 516 L CA 1.414 56.203 54.840 -0.086 0.000 0.745 516 L CB -2.208 39.825 42.059 -0.043 0.000 0.894 516 L HN 0.205 nan 8.230 nan 0.000 0.432 517 P HA -0.170 nan 4.420 nan 0.000 0.216 517 P C 1.872 178.907 177.300 -0.442 0.000 1.150 517 P CA 1.502 64.284 63.100 -0.531 0.000 0.837 517 P CB 0.004 31.105 31.700 -0.998 0.000 0.786 518 M N -1.032 118.481 119.600 -0.144 0.000 2.117 518 M HA -0.116 4.369 4.480 0.010 0.000 0.262 518 M C 2.203 178.480 176.300 -0.039 0.000 1.065 518 M CA 1.798 57.122 55.300 0.040 0.000 1.114 518 M CB -0.927 31.760 32.600 0.145 0.000 1.361 518 M HN -0.020 nan 8.290 nan 0.000 0.408 519 I N -2.627 117.872 120.570 -0.119 0.000 2.676 519 I HA -0.202 3.973 4.170 0.010 0.000 0.259 519 I C 2.415 178.489 176.117 -0.072 0.000 1.194 519 I CA 1.158 62.367 61.300 -0.153 0.000 1.473 519 I CB -0.648 37.098 38.000 -0.423 0.000 1.096 519 I HN 0.123 nan 8.210 nan 0.000 0.443 520 Y N 2.152 122.315 120.300 -0.229 0.000 2.184 520 Y HA -0.169 4.387 4.550 0.010 0.000 0.290 520 Y C 2.439 178.268 175.900 -0.119 0.000 1.129 520 Y CA 1.814 59.794 58.100 -0.200 0.000 1.144 520 Y CB -0.820 37.471 38.460 -0.283 0.000 0.995 520 Y HN 0.240 nan 8.280 nan 0.000 0.513 521 H N -0.642 118.295 119.070 -0.222 0.000 2.387 521 H HA -0.143 4.419 4.556 0.010 0.000 0.299 521 H C 1.595 176.756 175.328 -0.277 0.000 1.090 521 H CA 1.165 57.040 56.048 -0.288 0.000 1.332 521 H CB 0.041 29.738 29.762 -0.108 0.000 1.386 521 H HN 0.322 nan 8.280 nan 0.000 0.516 522 N N -0.082 118.557 118.700 -0.101 0.000 2.354 522 N HA -0.076 4.670 4.740 0.010 0.000 0.179 522 N C 0.064 175.229 175.510 -0.575 0.000 1.021 522 N CA 1.022 53.912 53.050 -0.267 0.000 0.887 522 N CB 0.385 38.786 38.487 -0.145 0.000 0.974 522 N HN 0.503 nan 8.380 nan 0.000 0.437 523 H N -1.327 117.666 119.070 -0.128 0.000 2.946 523 H HA 0.156 4.718 4.556 0.009 0.000 0.217 523 H C -1.784 173.482 175.328 -0.104 0.000 1.393 523 H CA -0.834 55.156 56.048 -0.096 0.000 1.306 523 H CB 1.516 31.234 29.762 -0.073 0.000 2.062 523 H HN 0.118 nan 8.280 nan 0.000 0.520 524 P HA -0.155 nan 4.420 nan 0.000 0.222 524 P C 1.490 178.795 177.300 0.008 0.000 1.147 524 P CA 1.056 64.044 63.100 -0.187 0.000 0.790 524 P CB 0.415 31.863 31.700 -0.419 0.000 0.780 525 E N -0.335 119.871 120.200 0.009 0.000 2.268 525 E HA -0.185 4.170 4.350 0.010 0.000 0.195 525 E C 0.764 177.367 176.600 0.006 0.000 0.995 525 E CA 0.620 57.029 56.400 0.014 0.000 0.836 525 E CB -1.360 28.346 29.700 0.010 0.000 0.763 525 E HN 0.355 nan 8.360 nan 0.000 0.491 526 H N 3.196 122.237 119.070 -0.050 0.000 2.848 526 H HA 0.061 4.622 4.556 0.009 0.000 0.317 526 H C -1.504 173.703 175.328 -0.201 0.000 1.046 526 H CA -1.329 54.635 56.048 -0.141 0.000 1.470 526 H CB 1.495 31.155 29.762 -0.170 0.000 1.483 526 H HN -0.033 nan 8.280 nan 0.000 0.548 527 P HA -0.059 nan 4.420 nan 0.000 0.230 527 P C 0.710 177.843 177.300 -0.278 0.000 1.158 527 P CA 0.862 63.768 63.100 -0.324 0.000 0.769 527 P CB 0.218 31.701 31.700 -0.362 0.000 0.807 528 A N -0.755 121.946 122.820 -0.199 0.000 2.275 528 A HA 0.200 4.526 4.320 0.010 0.000 0.212 528 A C 1.157 178.670 177.584 -0.119 0.000 1.201 528 A CA -0.089 51.839 52.037 -0.182 0.000 0.843 528 A CB -0.507 18.363 19.000 -0.218 0.000 0.873 528 A HN 0.128 nan 8.150 nan 0.000 0.492 529 I N 1.367 121.904 120.570 -0.056 0.000 2.353 529 I HA 0.271 4.447 4.170 0.010 0.000 0.293 529 I C -0.551 175.514 176.117 -0.087 0.000 0.992 529 I CA -0.374 60.889 61.300 -0.061 0.000 1.268 529 I CB 1.481 39.489 38.000 0.012 0.000 1.387 529 I HN 0.122 nan 8.210 nan 0.000 0.478 530 L N 6.324 127.456 121.223 -0.152 0.000 2.379 530 L HA 0.397 4.743 4.340 0.010 0.000 0.269 530 L C 0.165 176.813 176.870 -0.371 0.000 1.084 530 L CA -0.975 53.732 54.840 -0.222 0.000 0.802 530 L CB 0.682 42.620 42.059 -0.203 0.000 1.175 530 L HN 0.474 nan 8.230 nan 0.000 0.448 531 K N 1.690 121.740 120.400 -0.584 0.000 2.401 531 K HA 0.542 4.868 4.320 0.010 0.000 0.278 531 K C -0.485 175.693 176.600 -0.703 0.000 1.018 531 K CA -0.182 55.382 56.287 -1.205 0.000 0.981 531 K CB 0.777 32.742 32.500 -0.891 0.000 0.933 531 K HN 0.658 nan 8.250 nan 0.000 0.477 532 A N 3.038 125.429 122.820 -0.716 0.000 2.455 532 A HA 0.474 4.800 4.320 0.010 0.000 0.300 532 A C -1.141 176.276 177.584 -0.279 0.000 1.040 532 A CA -0.856 50.983 52.037 -0.331 0.000 0.697 532 A CB 1.385 20.233 19.000 -0.253 0.000 1.265 532 A HN 0.599 nan 8.150 nan 0.000 0.407 533 E N 0.425 120.527 120.200 -0.163 0.000 2.416 533 E HA 0.362 4.718 4.350 0.010 0.000 0.273 533 E C -0.796 175.765 176.600 -0.066 0.000 0.935 533 E CA -0.388 55.954 56.400 -0.096 0.000 0.784 533 E CB 1.152 30.856 29.700 0.008 0.000 1.301 533 E HN 0.613 nan 8.360 nan 0.000 0.454 534 Y N 0.336 120.738 120.300 0.170 0.000 2.523 534 Y HA 0.153 4.708 4.550 0.009 0.000 0.279 534 Y C 0.531 176.569 175.900 0.231 0.000 1.139 534 Y CA 0.546 58.753 58.100 0.178 0.000 1.296 534 Y CB 0.746 39.283 38.460 0.127 0.000 1.045 534 Y HN 0.236 nan 8.280 nan 0.000 0.538 535 E N -0.108 120.226 120.200 0.223 0.000 2.343 535 E HA 0.268 4.624 4.350 0.010 0.000 0.278 535 E C -1.754 174.572 176.600 -0.457 0.000 0.910 535 E CA -1.249 55.120 56.400 -0.051 0.000 0.757 535 E CB 2.398 32.103 29.700 0.009 0.000 1.218 535 E HN -0.183 nan 8.360 nan 0.000 0.435 536 L N 2.988 123.617 121.223 -0.990 0.000 2.418 536 L HA 0.176 4.522 4.340 0.010 0.000 0.274 536 L C -0.009 176.571 176.870 -0.483 0.000 1.135 536 L CA 0.601 54.810 54.840 -1.051 0.000 0.870 536 L CB 0.265 41.629 42.059 -1.158 0.000 1.154 536 L HN 0.638 nan 8.230 nan 0.000 0.462 537 T N 0.011 114.354 114.554 -0.351 0.000 2.936 537 T HA 0.333 4.689 4.350 0.010 0.000 0.282 537 T C 0.737 175.342 174.700 -0.159 0.000 1.003 537 T CA -0.635 61.353 62.100 -0.187 0.000 1.005 537 T CB 1.038 69.845 68.868 -0.101 0.000 1.097 537 T HN 0.545 nan 8.240 nan 0.000 0.532 538 D N -0.126 120.222 120.400 -0.088 0.000 2.144 538 D HA -0.085 4.561 4.640 0.010 0.000 0.199 538 D C 1.873 178.162 176.300 -0.017 0.000 0.984 538 D CA 1.205 55.176 54.000 -0.049 0.000 0.834 538 D CB -0.192 40.594 40.800 -0.024 0.000 0.955 538 D HN 0.860 nan 8.370 nan 0.000 0.465 539 E N 0.218 120.414 120.200 -0.007 0.000 2.065 539 E HA -0.208 4.147 4.350 0.010 0.000 0.201 539 E C 2.153 178.784 176.600 0.051 0.000 1.016 539 E CA 0.947 57.366 56.400 0.031 0.000 0.818 539 E CB -0.155 29.564 29.700 0.031 0.000 0.749 539 E HN 0.260 nan 8.360 nan 0.000 0.453 540 L N 0.034 121.252 121.223 -0.008 0.000 2.056 540 L HA -0.144 4.202 4.340 0.010 0.000 0.207 540 L C 2.805 179.743 176.870 0.114 0.000 1.078 540 L CA 1.085 55.938 54.840 0.021 0.000 0.749 540 L CB -0.395 41.591 42.059 -0.123 0.000 0.901 540 L HN 0.115 nan 8.230 nan 0.000 0.433 541 R N 0.192 120.698 120.500 0.010 0.000 2.139 541 R HA -0.200 4.146 4.340 0.010 0.000 0.243 541 R C 2.245 178.641 176.300 0.160 0.000 1.145 541 R CA 1.381 57.557 56.100 0.126 0.000 0.976 541 R CB -0.233 30.090 30.300 0.037 0.000 0.866 541 R HN 0.418 nan 8.270 nan 0.000 0.449 542 K N -0.933 119.535 120.400 0.114 0.000 2.067 542 K HA -0.074 4.252 4.320 0.010 0.000 0.203 542 K C 2.009 178.670 176.600 0.102 0.000 1.048 542 K CA 0.688 57.028 56.287 0.089 0.000 0.954 542 K CB -0.114 32.423 32.500 0.062 0.000 0.737 542 K HN 0.218 nan 8.250 nan 0.000 0.444 543 H N 0.295 119.412 119.070 0.077 0.000 2.547 543 H HA 0.052 4.614 4.556 0.010 0.000 0.272 543 H C 0.235 175.620 175.328 0.095 0.000 0.989 543 H CA 1.239 57.332 56.048 0.074 0.000 1.214 543 H CB 0.208 30.009 29.762 0.064 0.000 1.389 543 H HN 0.350 nan 8.280 nan 0.000 0.577 544 G N 0.049 109.016 108.800 0.279 0.000 2.712 544 G HA2 -0.097 3.869 3.960 0.010 0.000 0.686 544 G HA3 -0.097 3.869 3.960 0.010 0.000 0.686 544 G C -1.308 173.777 174.900 0.307 0.000 1.181 544 G CA -0.242 44.995 45.100 0.229 0.000 0.762 544 G HN 0.530 nan 8.290 nan 0.000 0.641 545 Y N -1.815 118.547 120.300 0.103 0.000 2.656 545 Y HA 0.897 5.453 4.550 0.010 0.000 0.334 545 Y C -0.270 175.684 175.900 0.089 0.000 1.179 545 Y CA -1.141 57.020 58.100 0.103 0.000 1.050 545 Y CB 0.954 39.493 38.460 0.130 0.000 1.308 545 Y HN 2.015 nan 8.280 nan 0.000 0.456 546 A N 2.151 125.067 122.820 0.159 0.000 2.356 546 A HA 0.592 4.918 4.320 0.010 0.000 0.310 546 A C -1.254 176.399 177.584 0.114 0.000 1.075 546 A CA -1.112 50.947 52.037 0.036 0.000 0.746 546 A CB 1.436 20.446 19.000 0.017 0.000 1.221 546 A HN 0.689 nan 8.150 nan 0.000 0.443 547 K N 2.575 122.996 120.400 0.036 0.000 2.183 547 K HA 0.210 4.536 4.320 0.010 0.000 0.272 547 K C -0.659 175.855 176.600 -0.144 0.000 1.113 547 K CA 0.063 56.278 56.287 -0.119 0.000 0.949 547 K CB 0.013 32.471 32.500 -0.069 0.000 1.365 547 K HN 0.604 nan 8.250 nan 0.000 0.420 548 K N 4.874 125.181 120.400 -0.155 0.000 2.213 548 K HA 0.316 4.642 4.320 0.010 0.000 0.270 548 K C -2.488 174.043 176.600 -0.114 0.000 1.002 548 K CA -2.097 54.129 56.287 -0.102 0.000 0.868 548 K CB 1.534 33.998 32.500 -0.059 0.000 1.093 548 K HN 0.332 nan 8.250 nan 0.000 0.454 549 P HA 0.249 nan 4.420 nan 0.000 0.279 549 P C -0.632 176.632 177.300 -0.060 0.000 1.252 549 P CA -0.435 62.622 63.100 -0.071 0.000 0.811 549 P CB 0.728 32.397 31.700 -0.051 0.000 1.035 550 I N 2.262 122.799 120.570 -0.055 0.000 2.315 550 I HA 0.233 4.409 4.170 0.010 0.000 0.291 550 I C 0.734 176.832 176.117 -0.031 0.000 1.006 550 I CA -0.678 60.586 61.300 -0.060 0.000 1.265 550 I CB 0.603 38.555 38.000 -0.079 0.000 1.387 550 I HN 0.337 nan 8.210 nan 0.000 0.475 580 M N -1.280 118.328 119.600 0.013 0.000 2.732 580 M HA 0.585 5.071 4.480 0.010 0.000 0.272 580 M C -1.520 174.766 176.300 -0.024 0.000 1.203 580 M CA -1.049 54.219 55.300 -0.054 0.000 0.841 580 M CB 1.771 34.272 32.600 -0.165 0.000 1.685 580 M HN 0.691 nan 8.290 nan 0.000 0.492 581 I N -0.985 119.526 120.570 -0.098 0.000 2.793 581 I HA 0.729 4.905 4.170 0.010 0.000 0.313 581 I C -1.719 174.257 176.117 -0.236 0.000 0.998 581 I CA -0.727 60.529 61.300 -0.073 0.000 1.140 581 I CB 1.481 39.414 38.000 -0.111 0.000 1.327 581 I HN 0.656 nan 8.210 nan 0.000 0.491 582 Y N 1.607 121.883 120.300 -0.040 0.000 2.331 582 Y HA 0.513 5.069 4.550 0.010 0.000 0.334 582 Y C -0.257 175.623 175.900 -0.033 0.000 0.960 582 Y CA -0.510 57.592 58.100 0.002 0.000 1.130 582 Y CB 1.687 40.109 38.460 -0.064 0.000 1.164 582 Y HN 0.587 nan 8.280 nan 0.000 0.458 583 Q N 3.154 123.038 119.800 0.140 0.000 2.353 583 Q HA 0.288 4.634 4.340 0.010 0.000 0.268 583 Q C -0.876 175.184 176.000 0.101 0.000 1.045 583 Q CA -0.962 54.873 55.803 0.054 0.000 0.811 583 Q CB 1.898 30.666 28.738 0.049 0.000 1.305 583 Q HN 0.750 nan 8.270 nan 0.000 0.447 584 Q N 2.895 122.697 119.800 0.005 0.000 2.333 584 Q HA 0.051 4.397 4.340 0.010 0.000 0.299 584 Q C -0.904 175.166 176.000 0.117 0.000 1.067 584 Q CA 0.300 56.113 55.803 0.017 0.000 0.943 584 Q CB 0.552 29.195 28.738 -0.158 0.000 1.233 584 Q HN 0.636 nan 8.270 nan 0.000 0.401 585 L N 2.988 124.318 121.223 0.179 0.000 2.421 585 L HA 0.439 4.784 4.340 0.010 0.000 0.263 585 L C -0.465 176.599 176.870 0.323 0.000 1.122 585 L CA -0.470 54.509 54.840 0.232 0.000 0.804 585 L CB 0.569 42.733 42.059 0.174 0.000 1.150 585 L HN 0.611 nan 8.230 nan 0.000 0.457 586 F N 1.269 121.317 119.950 0.162 0.000 2.671 586 F HA 0.258 4.791 4.527 0.010 0.000 0.332 586 F C 0.119 176.011 175.800 0.153 0.000 1.189 586 F CA -0.700 57.383 58.000 0.138 0.000 0.988 586 F CB 0.945 39.989 39.000 0.073 0.000 1.258 586 F HN 0.382 nan 8.300 nan 0.000 0.471 587 E N 5.387 125.389 120.200 -0.329 0.000 2.900 587 E HA -0.101 4.254 4.350 0.010 0.000 0.259 587 E C -0.798 175.646 176.600 -0.261 0.000 0.918 587 E CA 0.689 56.919 56.400 -0.282 0.000 0.960 587 E CB 0.619 30.132 29.700 -0.311 0.000 0.908 587 E HN 0.659 nan 8.360 nan 0.000 0.511 588 L N 5.229 126.456 121.223 0.007 0.000 2.277 588 L HA 0.232 4.578 4.340 0.010 0.000 0.284 588 L C 0.270 177.270 176.870 0.217 0.000 1.028 588 L CA -0.430 54.508 54.840 0.162 0.000 0.835 588 L CB 0.523 42.684 42.059 0.171 0.000 1.215 588 L HN 0.258 nan 8.230 nan 0.000 0.425 589 K N 4.354 124.844 120.400 0.149 0.000 2.154 589 K HA 0.349 4.675 4.320 0.010 0.000 0.264 589 K C -0.568 176.114 176.600 0.138 0.000 1.008 589 K CA -0.568 55.782 56.287 0.105 0.000 0.937 589 K CB 1.439 33.948 32.500 0.015 0.000 1.002 589 K HN 0.503 nan 8.250 nan 0.000 0.469 590 K N 1.924 122.342 120.400 0.030 0.000 2.123 590 K HA 0.265 4.590 4.320 0.010 0.000 0.248 590 K C -0.552 176.051 176.600 0.005 0.000 0.969 590 K CA -0.600 55.645 56.287 -0.069 0.000 0.882 590 K CB 1.513 33.864 32.500 -0.248 0.000 1.080 590 K HN 0.454 nan 8.250 nan 0.000 0.441 591 Q N 1.412 121.242 119.800 0.050 0.000 2.271 591 Q HA 0.117 4.463 4.340 0.010 0.000 0.268 591 Q C -1.388 174.666 176.000 0.090 0.000 1.021 591 Q CA -0.547 55.297 55.803 0.067 0.000 0.802 591 Q CB 1.948 30.756 28.738 0.117 0.000 1.282 591 Q HN 0.624 nan 8.270 nan 0.000 0.431 592 D N 2.306 122.730 120.400 0.040 0.000 2.737 592 D HA -0.215 4.431 4.640 0.010 0.000 0.233 592 D C -0.501 175.812 176.300 0.022 0.000 1.155 592 D CA 1.470 55.505 54.000 0.059 0.000 0.667 592 D CB -0.598 40.270 40.800 0.114 0.000 1.060 592 D HN 0.864 nan 8.370 nan 0.000 0.427 593 D N -2.447 117.896 120.400 -0.095 0.000 3.076 593 D HA -0.261 4.385 4.640 0.010 0.000 0.218 593 D C -0.232 175.802 176.300 -0.444 0.000 1.156 593 D CA 0.932 54.769 54.000 -0.272 0.000 0.921 593 D CB -1.290 39.339 40.800 -0.284 0.000 1.113 593 D HN 0.506 nan 8.370 nan 0.000 0.418 594 Y N -0.368 119.838 120.300 -0.157 0.000 2.342 594 Y HA 0.391 4.947 4.550 0.010 0.000 0.334 594 Y C 0.639 176.458 175.900 -0.136 0.000 1.067 594 Y CA -0.751 57.289 58.100 -0.100 0.000 1.128 594 Y CB 0.776 39.256 38.460 0.033 0.000 1.200 594 Y HN -0.180 nan 8.280 nan 0.000 0.464 595 Y N 1.481 121.908 120.300 0.212 0.000 2.301 595 Y HA 0.578 5.134 4.550 0.010 0.000 0.325 595 Y C 0.209 176.233 175.900 0.207 0.000 1.203 595 Y CA -0.882 57.322 58.100 0.173 0.000 1.255 595 Y CB 0.967 39.495 38.460 0.112 0.000 1.232 595 Y HN 0.593 nan 8.280 nan 0.000 0.501 596 A N 3.855 126.871 122.820 0.326 0.000 2.393 596 A HA 0.781 5.107 4.320 0.010 0.000 0.306 596 A C -1.154 176.538 177.584 0.181 0.000 1.050 596 A CA -0.658 51.490 52.037 0.184 0.000 0.724 596 A CB 0.802 19.806 19.000 0.007 0.000 1.248 596 A HN 0.729 nan 8.150 nan 0.000 0.424 597 I N 2.448 123.103 120.570 0.141 0.000 2.474 597 I HA 0.385 4.561 4.170 0.010 0.000 0.294 597 I C -0.768 175.435 176.117 0.144 0.000 1.005 597 I CA -0.610 60.798 61.300 0.181 0.000 1.113 597 I CB 1.930 40.020 38.000 0.150 0.000 1.289 597 I HN 0.541 nan 8.210 nan 0.000 0.436 598 I N 4.570 125.281 120.570 0.235 0.000 2.353 598 I HA 0.355 4.531 4.170 0.010 0.000 0.293 598 I C 0.665 176.927 176.117 0.241 0.000 0.992 598 I CA -0.150 61.301 61.300 0.252 0.000 1.268 598 I CB 1.460 39.703 38.000 0.405 0.000 1.387 598 I HN 0.587 nan 8.210 nan 0.000 0.478 599 G N 4.111 113.015 108.800 0.174 0.000 2.335 599 G HA2 0.567 4.533 3.960 0.010 0.000 0.314 599 G HA3 0.567 4.533 3.960 0.010 0.000 0.314 599 G C -0.218 174.735 174.900 0.089 0.000 1.129 599 G CA -0.482 44.641 45.100 0.038 0.000 0.912 599 G HN 0.781 nan 8.290 nan 0.000 0.443 600 G N 1.197 110.026 108.800 0.047 0.000 2.370 600 G HA2 0.488 4.454 3.960 0.010 0.000 0.317 600 G HA3 0.488 4.454 3.960 0.010 0.000 0.317 600 G C -0.895 173.869 174.900 -0.227 0.000 1.162 600 G CA -0.773 44.484 45.100 0.263 0.000 0.922 600 G HN 0.541 nan 8.290 nan 0.000 0.454 601 W N 2.498 123.550 121.300 -0.414 0.000 2.390 601 W HA 0.507 5.173 4.660 0.009 0.000 0.312 601 W C 0.240 176.470 176.519 -0.481 0.000 1.123 601 W CA -0.910 56.231 57.345 -0.340 0.000 1.202 601 W CB 1.692 31.020 29.460 -0.220 0.000 1.251 601 W HN 0.029 nan 8.180 nan 0.000 0.511 602 M N 5.640 125.264 119.600 0.041 0.000 2.063 602 M HA 0.276 4.762 4.480 0.010 0.000 0.348 602 M C -0.774 175.608 176.300 0.136 0.000 1.180 602 M CA -0.706 54.622 55.300 0.047 0.000 1.059 602 M CB 0.396 33.009 32.600 0.022 0.000 1.544 602 M HN 0.166 nan 8.290 nan 0.000 0.447 603 I N 2.647 123.250 120.570 0.054 0.000 2.321 603 I HA 0.455 4.631 4.170 0.010 0.000 0.291 603 I C 1.251 177.345 176.117 -0.039 0.000 0.998 603 I CA 0.142 61.452 61.300 0.017 0.000 1.227 603 I CB 0.345 38.309 38.000 -0.060 0.000 1.368 603 I HN 0.917 nan 8.210 nan 0.000 0.466 604 G N 6.806 115.596 108.800 -0.018 0.000 2.651 604 G HA2 -0.320 3.646 3.960 0.010 0.000 0.315 604 G HA3 -0.320 3.646 3.960 0.010 0.000 0.315 604 G C 0.342 175.178 174.900 -0.108 0.000 1.258 604 G CA 0.778 45.783 45.100 -0.158 0.000 1.002 604 G HN 0.768 nan 8.290 nan 0.000 0.551 605 D N 0.965 121.120 120.400 -0.409 0.000 2.559 605 D HA 0.580 5.226 4.640 0.010 0.000 0.234 605 D C 0.434 176.757 176.300 0.039 0.000 1.226 605 D CA 0.812 54.756 54.000 -0.093 0.000 0.830 605 D CB -0.044 40.684 40.800 -0.119 0.000 1.028 605 D HN 1.197 nan 8.370 nan 0.000 0.492 606 A N 0.414 123.226 122.820 -0.014 0.000 2.335 606 A HA 0.500 4.826 4.320 0.010 0.000 0.304 606 A C -0.994 176.609 177.584 0.032 0.000 1.118 606 A CA -0.875 51.159 52.037 -0.004 0.000 0.757 606 A CB 0.668 19.681 19.000 0.023 0.000 1.188 606 A HN 0.207 nan 8.150 nan 0.000 0.460 607 F N 2.746 122.661 119.950 -0.060 0.000 2.578 607 F HA 0.250 4.782 4.527 0.009 0.000 0.381 607 F C 1.034 176.850 175.800 0.027 0.000 1.069 607 F CA 1.364 59.374 58.000 0.016 0.000 1.231 607 F CB 0.935 39.923 39.000 -0.019 0.000 1.086 607 F HN 0.429 nan 8.300 nan 0.000 0.564 608 S N 2.937 118.454 115.700 -0.304 0.000 2.733 608 S HA 0.488 4.964 4.470 0.010 0.000 0.247 608 S C 0.087 174.603 174.600 -0.140 0.000 1.043 608 S CA 0.080 58.194 58.200 -0.143 0.000 1.066 608 S CB 0.492 63.618 63.200 -0.123 0.000 1.045 608 S HN 1.145 nan 8.310 nan 0.000 0.586 609 G N 1.064 109.781 108.800 -0.138 0.000 2.350 609 G HA2 0.371 4.337 3.960 0.010 0.000 0.304 609 G HA3 0.371 4.337 3.960 0.010 0.000 0.304 609 G C -0.942 174.112 174.900 0.256 0.000 1.421 609 G CA -0.203 44.964 45.100 0.112 0.000 0.934 609 G HN 0.267 nan 8.290 nan 0.000 0.632 610 T N -2.081 112.705 114.554 0.386 0.000 2.916 610 T HA 0.963 5.319 4.350 0.010 0.000 0.292 610 T C 0.204 175.152 174.700 0.414 0.000 1.064 610 T CA -0.088 62.270 62.100 0.429 0.000 1.011 610 T CB 2.224 71.354 68.868 0.437 0.000 1.152 610 T HN 2.221 nan 8.240 nan 0.000 0.510 611 G N 0.049 109.064 108.800 0.358 0.000 2.698 611 G HA2 0.659 4.625 3.960 0.010 0.000 0.293 611 G HA3 0.659 4.625 3.960 0.010 0.000 0.293 611 G C -1.800 173.067 174.900 -0.055 0.000 1.437 611 G CA -0.934 44.295 45.100 0.214 0.000 0.852 611 G HN 0.902 nan 8.290 nan 0.000 0.499 612 I N 0.533 120.834 120.570 -0.447 0.000 2.533 612 I HA 0.475 4.651 4.170 0.010 0.000 0.290 612 I C -0.073 175.807 176.117 -0.396 0.000 1.056 612 I CA -0.791 60.325 61.300 -0.306 0.000 1.057 612 I CB 2.534 40.344 38.000 -0.316 0.000 1.240 612 I HN 0.254 nan 8.210 nan 0.000 0.423 613 R N 3.958 124.379 120.500 -0.132 0.000 2.668 613 R HA 0.606 4.952 4.340 0.010 0.000 0.279 613 R C -0.803 175.527 176.300 0.051 0.000 0.976 613 R CA -0.751 55.334 56.100 -0.026 0.000 0.978 613 R CB 2.345 32.690 30.300 0.074 0.000 1.133 613 R HN 0.562 nan 8.270 nan 0.000 0.484 614 E N 1.190 121.450 120.200 0.100 0.000 2.308 614 E HA 0.221 4.577 4.350 0.010 0.000 0.275 614 E C -1.830 174.937 176.600 0.277 0.000 0.890 614 E CA -0.495 56.019 56.400 0.189 0.000 0.754 614 E CB 2.047 31.810 29.700 0.105 0.000 1.207 614 E HN 0.452 nan 8.360 nan 0.000 0.426 615 D N 2.539 123.175 120.400 0.392 0.000 2.706 615 D HA 0.141 4.787 4.640 0.010 0.000 0.225 615 D C -0.185 176.267 176.300 0.253 0.000 1.241 615 D CA -0.365 53.839 54.000 0.339 0.000 0.784 615 D CB 1.850 42.783 40.800 0.222 0.000 1.521 615 D HN 0.368 nan 8.370 nan 0.000 0.461 616 K N -0.009 120.401 120.400 0.015 0.000 2.366 616 K HA -0.023 4.303 4.320 0.010 0.000 0.198 616 K C 1.510 178.136 176.600 0.044 0.000 1.044 616 K CA 1.049 57.213 56.287 -0.205 0.000 0.973 616 K CB 0.347 32.641 32.500 -0.344 0.000 0.767 616 K HN 0.384 nan 8.250 nan 0.000 0.475 617 S N -1.516 114.290 115.700 0.177 0.000 3.472 617 S HA 0.086 4.562 4.470 0.010 0.000 0.247 617 S C 0.029 174.722 174.600 0.155 0.000 1.084 617 S CA -0.250 58.070 58.200 0.200 0.000 0.795 617 S CB 0.805 64.057 63.200 0.087 0.000 0.892 617 S HN -0.037 nan 8.310 nan 0.000 0.513 618 V N 2.150 122.127 119.914 0.105 0.000 2.655 618 V HA 0.576 4.702 4.120 0.010 0.000 0.301 618 V C -1.713 174.421 176.094 0.066 0.000 1.082 618 V CA -1.061 61.263 62.300 0.041 0.000 0.899 618 V CB 1.533 33.354 31.823 -0.003 0.000 1.014 618 V HN 0.560 nan 8.190 nan 0.000 0.429 619 I N 5.874 126.481 120.570 0.062 0.000 2.421 619 I HA 0.270 4.446 4.170 0.010 0.000 0.291 619 I C 0.590 176.734 176.117 0.044 0.000 1.089 619 I CA 0.585 61.931 61.300 0.078 0.000 1.354 619 I CB 1.307 39.358 38.000 0.085 0.000 1.413 619 I HN 0.788 nan 8.210 nan 0.000 0.513 620 T N 5.603 120.192 114.554 0.058 0.000 3.327 620 T HA 0.461 4.817 4.350 0.010 0.000 0.373 620 T C 0.720 175.458 174.700 0.065 0.000 1.589 620 T CA 0.218 62.346 62.100 0.046 0.000 1.497 620 T CB -0.253 68.640 68.868 0.040 0.000 1.032 620 T HN 0.974 nan 8.240 nan 0.000 0.640 621 G N 3.048 111.889 108.800 0.069 0.000 2.684 621 G HA2 -0.334 3.632 3.960 0.010 0.000 0.332 621 G HA3 -0.334 3.632 3.960 0.010 0.000 0.332 621 G C 1.190 176.162 174.900 0.119 0.000 1.306 621 G CA 0.660 45.816 45.100 0.094 0.000 1.002 621 G HN 0.821 nan 8.290 nan 0.000 0.545 622 V N 1.745 121.740 119.914 0.135 0.000 2.332 622 V HA -0.173 3.953 4.120 0.010 0.000 0.248 622 V C 2.610 178.770 176.094 0.111 0.000 1.055 622 V CA 3.188 65.585 62.300 0.163 0.000 1.038 622 V CB -0.823 31.138 31.823 0.231 0.000 0.651 622 V HN 0.711 nan 8.190 nan 0.000 0.450 623 D N -0.420 120.042 120.400 0.104 0.000 2.351 623 D HA -0.047 4.599 4.640 0.010 0.000 0.216 623 D C 1.021 177.362 176.300 0.069 0.000 0.968 623 D CA 0.491 54.542 54.000 0.085 0.000 0.899 623 D CB -0.210 40.637 40.800 0.079 0.000 0.907 623 D HN 0.393 nan 8.370 nan 0.000 0.514 624 S N 0.849 116.595 115.700 0.076 0.000 2.578 624 S HA 0.417 4.893 4.470 0.010 0.000 0.283 624 S C -2.420 172.222 174.600 0.069 0.000 1.195 624 S CA -1.362 56.890 58.200 0.086 0.000 1.050 624 S CB 1.519 64.782 63.200 0.105 0.000 1.012 624 S HN -0.075 nan 8.310 nan 0.000 0.511 625 P HA 0.104 nan 4.420 nan 0.000 0.265 625 P C -0.746 176.602 177.300 0.081 0.000 1.193 625 P CA -0.115 63.012 63.100 0.044 0.000 0.765 625 P CB 0.122 31.833 31.700 0.018 0.000 0.823 626 F N 3.081 123.007 119.950 -0.041 0.000 2.467 626 F HA 0.434 4.966 4.527 0.010 0.000 0.362 626 F C 0.243 176.009 175.800 -0.056 0.000 1.090 626 F CA -0.062 57.934 58.000 -0.008 0.000 1.202 626 F CB 0.455 39.459 39.000 0.007 0.000 1.113 626 F HN 0.309 nan 8.300 nan 0.000 0.541 627 A N 5.149 127.748 122.820 -0.368 0.000 2.317 627 A HA 0.778 5.104 4.320 0.010 0.000 0.327 627 A C -0.656 176.827 177.584 -0.169 0.000 1.178 627 A CA -0.420 51.508 52.037 -0.181 0.000 0.817 627 A CB 0.526 19.554 19.000 0.047 0.000 1.189 627 A HN 1.054 nan 8.150 nan 0.000 0.489 628 A N 1.821 124.654 122.820 0.021 0.000 2.401 628 A HA 0.563 4.889 4.320 0.010 0.000 0.259 628 A C -0.142 177.624 177.584 0.303 0.000 1.103 628 A CA -0.209 51.959 52.037 0.218 0.000 0.789 628 A CB 0.137 19.298 19.000 0.269 0.000 1.035 628 A HN 1.044 nan 8.150 nan 0.000 0.491 629 V N 4.249 124.343 119.914 0.301 0.000 2.435 629 V HA 0.497 4.623 4.120 0.010 0.000 0.290 629 V C -0.167 176.115 176.094 0.314 0.000 1.030 629 V CA -0.811 61.683 62.300 0.322 0.000 0.881 629 V CB 1.370 33.353 31.823 0.266 0.000 0.983 629 V HN 0.904 nan 8.190 nan 0.000 0.445 630 R N 4.523 125.226 120.500 0.338 0.000 2.494 630 R HA 0.625 4.971 4.340 0.010 0.000 0.305 630 R C -0.901 175.529 176.300 0.217 0.000 0.959 630 R CA -0.638 55.613 56.100 0.252 0.000 0.864 630 R CB 2.055 32.497 30.300 0.236 0.000 1.159 630 R HN 0.620 nan 8.270 nan 0.000 0.446 631 I N 2.045 122.709 120.570 0.155 0.000 2.331 631 I HA 0.258 4.434 4.170 0.010 0.000 0.292 631 I C 0.648 176.814 176.117 0.083 0.000 0.998 631 I CA -0.709 60.661 61.300 0.117 0.000 1.267 631 I CB 1.285 39.325 38.000 0.067 0.000 1.386 631 I HN 0.255 nan 8.210 nan 0.000 0.476 632 K N 6.367 126.820 120.400 0.088 0.000 2.250 632 K HA 0.209 4.535 4.320 0.010 0.000 0.285 632 K C 0.286 176.912 176.600 0.043 0.000 1.097 632 K CA -0.409 55.923 56.287 0.075 0.000 0.913 632 K CB 0.536 33.109 32.500 0.123 0.000 1.179 632 K HN 0.787 nan 8.250 nan 0.000 0.462 633 T N 0.865 115.417 114.554 -0.003 0.000 2.766 633 T HA 0.087 4.443 4.350 0.010 0.000 0.295 633 T C 0.059 174.709 174.700 -0.083 0.000 1.024 633 T CA -0.711 61.347 62.100 -0.069 0.000 1.018 633 T CB 0.621 69.425 68.868 -0.107 0.000 1.002 633 T HN 0.441 nan 8.240 nan 0.000 0.532 634 D N 1.529 121.830 120.400 -0.165 0.000 2.498 634 D HA 0.132 4.778 4.640 0.010 0.000 0.229 634 D C 0.091 176.340 176.300 -0.085 0.000 1.188 634 D CA 0.128 54.060 54.000 -0.114 0.000 1.028 634 D CB 0.190 40.899 40.800 -0.151 0.000 1.087 634 D HN 0.526 nan 8.370 nan 0.000 0.510 635 K N 3.650 124.016 120.400 -0.057 0.000 2.228 635 K HA 0.124 4.450 4.320 0.010 0.000 0.284 635 K C 0.596 177.174 176.600 -0.036 0.000 1.088 635 K CA -0.455 55.799 56.287 -0.054 0.000 0.941 635 K CB 0.205 32.681 32.500 -0.038 0.000 1.158 635 K HN 0.308 nan 8.250 nan 0.000 0.438 636 L N 0.000 121.197 121.223 -0.043 0.000 2.949 636 L HA 0.000 4.346 4.340 0.010 0.000 0.249 636 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 636 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 636 L HN 0.000 nan 8.230 nan 0.000 0.502