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 3kzh_1_B DATA FIRST_RESID 5 DATA SEQUENCE KEPYLLVFGA SVVDVFGFSK ASYRPYNSTP GHVKISFGGV CRNIAENXAR DATA SEQUENCE VGVNTNFXSI LGNDEHGKSI VEHSKKIGYH XDDSXVIEGG STPTYLAILD DATA SEQUENCE ENGEXVSAIA DXKSIGAXNT DFIDSKREIF ENAEYTVLDS DNPEIXEYLL DATA SEQUENCE KNFKDKTNFI LDPVSAEKAS WVKHLIKDFH TIKPNRHEAE ILAGFPITDT DATA SEQUENCE DDLIKASNYF LGLGIKKVFI SLDADGIFYN DGVSCGKIKA TEVDVKNVTG DATA SEQUENCE AGDSFVAGLG YGYXNKXPIE DIVKFAXTXS NITISHEEXI HPDXALDTVL DATA SEQUENCE AKLEKTTWEE EKYDL 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.620 176.600 0.034 0.000 0.988 5 K CA 0.000 56.291 56.287 0.008 0.000 0.838 5 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 6 E N 2.526 122.750 120.200 0.039 0.000 2.301 6 E HA 0.355 4.705 4.350 -0.000 0.000 0.275 6 E C -2.322 174.348 176.600 0.118 0.000 1.030 6 E CA -2.117 54.314 56.400 0.052 0.000 0.852 6 E CB 1.306 31.027 29.700 0.034 0.000 1.060 6 E HN 0.363 nan 8.360 nan 0.000 0.401 7 P HA -0.062 nan 4.420 nan 0.000 0.262 7 P C -1.314 176.065 177.300 0.132 0.000 1.182 7 P CA 0.716 63.855 63.100 0.064 0.000 0.761 7 P CB -0.098 31.593 31.700 -0.015 0.000 0.795 8 Y N 0.783 121.066 120.300 -0.028 0.000 2.602 8 Y HA 0.735 5.284 4.550 -0.000 0.000 0.342 8 Y C -1.275 174.629 175.900 0.006 0.000 1.029 8 Y CA -1.732 56.363 58.100 -0.009 0.000 1.080 8 Y CB 1.410 39.860 38.460 -0.016 0.000 1.284 8 Y HN 0.196 nan 8.280 nan 0.000 0.485 9 L N 3.409 124.706 121.223 0.123 0.000 2.325 9 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 9 L C -1.448 175.525 176.870 0.172 0.000 1.004 9 L CA -1.170 53.717 54.840 0.078 0.000 0.823 9 L CB 1.518 43.651 42.059 0.123 0.000 1.236 9 L HN 0.793 nan 8.230 nan 0.000 0.415 10 L N 6.159 127.443 121.223 0.102 0.000 2.275 10 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 10 L C -0.922 176.077 176.870 0.215 0.000 1.046 10 L CA -0.024 54.914 54.840 0.164 0.000 0.805 10 L CB 1.588 43.665 42.059 0.030 0.000 1.193 10 L HN 0.302 nan 8.230 nan 0.000 0.426 11 V N 6.209 126.312 119.914 0.314 0.000 2.384 11 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 11 V C -0.626 175.819 176.094 0.585 0.000 1.020 11 V CA -0.465 62.078 62.300 0.406 0.000 0.850 11 V CB 1.159 33.158 31.823 0.294 0.000 0.987 11 V HN 0.635 nan 8.190 nan 0.000 0.436 12 F N 3.860 124.031 119.950 0.369 0.000 2.458 12 F HA 0.920 5.447 4.527 -0.000 0.000 0.336 12 F C 0.394 176.416 175.800 0.370 0.000 1.114 12 F CA 0.171 58.370 58.000 0.332 0.000 0.987 12 F CB 1.659 40.895 39.000 0.394 0.000 1.130 12 F HN 0.730 nan 8.300 nan 0.000 0.458 13 G N 2.712 111.358 108.800 -0.257 0.000 2.320 13 G HA2 0.510 4.470 3.960 -0.000 0.000 0.297 13 G HA3 0.510 4.470 3.960 -0.000 0.000 0.297 13 G C -1.985 172.865 174.900 -0.083 0.000 1.344 13 G CA -0.386 44.640 45.100 -0.123 0.000 0.851 13 G HN 0.956 nan 8.290 nan 0.000 0.567 14 A N -0.383 122.434 122.820 -0.005 0.000 2.304 14 A HA 0.801 5.121 4.320 -0.000 0.000 0.271 14 A C 0.471 178.153 177.584 0.163 0.000 1.091 14 A CA 0.260 52.308 52.037 0.018 0.000 0.812 14 A CB 0.715 19.711 19.000 -0.006 0.000 1.056 14 A HN 1.477 nan 8.150 nan 0.000 0.489 15 S N -0.146 115.626 115.700 0.120 0.000 2.605 15 S HA 0.543 5.013 4.470 -0.000 0.000 0.308 15 S C -0.874 173.780 174.600 0.089 0.000 1.113 15 S CA -0.447 57.852 58.200 0.166 0.000 1.049 15 S CB 1.408 64.728 63.200 0.200 0.000 1.001 15 S HN 0.594 nan 8.310 nan 0.000 0.480 16 V N 3.749 123.714 119.914 0.084 0.000 2.487 16 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 16 V C -0.286 175.845 176.094 0.063 0.000 1.028 16 V CA -0.787 61.547 62.300 0.056 0.000 0.860 16 V CB 1.798 33.638 31.823 0.030 0.000 0.991 16 V HN 0.661 nan 8.190 nan 0.000 0.427 17 V N 3.973 123.908 119.914 0.036 0.000 2.406 17 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 17 V C -0.084 175.917 176.094 -0.155 0.000 1.043 17 V CA -0.432 61.852 62.300 -0.028 0.000 0.915 17 V CB 1.240 32.972 31.823 -0.151 0.000 0.988 17 V HN 0.801 nan 8.190 nan 0.000 0.466 18 D N 3.860 124.117 120.400 -0.238 0.000 2.274 18 D HA 0.404 5.044 4.640 -0.000 0.000 0.239 18 D C -0.670 175.272 176.300 -0.597 0.000 1.104 18 D CA -0.060 53.672 54.000 -0.447 0.000 0.840 18 D CB 2.355 42.879 40.800 -0.460 0.000 1.100 18 D HN 0.274 nan 8.370 nan 0.000 0.477 19 V N 4.188 123.705 119.914 -0.662 0.000 2.349 19 V HA 0.291 4.411 4.120 -0.000 0.000 0.284 19 V C -0.634 175.110 176.094 -0.583 0.000 1.014 19 V CA -0.720 61.285 62.300 -0.492 0.000 0.826 19 V CB 0.411 32.081 31.823 -0.256 0.000 1.009 19 V HN 0.299 nan 8.190 nan 0.000 0.431 20 F N 2.247 122.009 119.950 -0.313 0.000 2.436 20 F HA 0.745 5.272 4.527 -0.000 0.000 0.340 20 F C 0.905 176.336 175.800 -0.616 0.000 1.113 20 F CA -1.027 56.650 58.000 -0.539 0.000 1.022 20 F CB 2.005 40.532 39.000 -0.789 0.000 1.128 20 F HN 0.477 nan 8.300 nan 0.000 0.466 21 G N 3.593 112.191 108.800 -0.337 0.000 2.603 21 G HA2 0.508 4.468 3.960 -0.000 0.000 0.324 21 G HA3 0.508 4.468 3.960 -0.000 0.000 0.324 21 G C -1.357 173.401 174.900 -0.236 0.000 1.178 21 G CA -0.309 44.649 45.100 -0.236 0.000 1.023 21 G HN 0.321 nan 8.290 nan 0.000 0.482 22 F N 1.659 121.646 119.950 0.062 0.000 2.424 22 F HA 0.344 4.871 4.527 -0.000 0.000 0.356 22 F C 1.111 176.953 175.800 0.070 0.000 1.110 22 F CA -0.394 57.638 58.000 0.053 0.000 1.161 22 F CB 1.626 40.668 39.000 0.070 0.000 1.115 22 F HN 0.200 nan 8.300 nan 0.000 0.507 23 S N 3.702 119.540 115.700 0.231 0.000 2.528 23 S HA 0.162 4.632 4.470 -0.000 0.000 0.277 23 S C 0.855 175.553 174.600 0.163 0.000 1.297 23 S CA -0.697 57.617 58.200 0.191 0.000 1.052 23 S CB 0.668 63.992 63.200 0.207 0.000 0.917 23 S HN 0.430 nan 8.310 nan 0.000 0.492 24 K N 1.300 121.781 120.400 0.136 0.000 2.440 24 K HA 0.447 4.767 4.320 -0.000 0.000 0.206 24 K C 0.161 176.805 176.600 0.075 0.000 1.025 24 K CA -0.014 56.330 56.287 0.095 0.000 1.135 24 K CB 0.630 33.183 32.500 0.088 0.000 0.856 24 K HN 0.622 nan 8.250 nan 0.000 0.502 25 A N 0.014 122.886 122.820 0.088 0.000 2.533 25 A HA 0.576 4.896 4.320 -0.000 0.000 0.293 25 A C -0.799 176.838 177.584 0.089 0.000 1.228 25 A CA -0.524 51.556 52.037 0.071 0.000 0.689 25 A CB 0.737 19.771 19.000 0.057 0.000 1.303 25 A HN 0.009 nan 8.150 nan 0.000 0.444 26 S N 0.155 115.896 115.700 0.068 0.000 2.531 26 S HA 0.372 4.842 4.470 -0.000 0.000 0.279 26 S C -0.651 174.005 174.600 0.093 0.000 1.305 26 S CA 0.131 58.379 58.200 0.079 0.000 1.058 26 S CB -0.009 63.217 63.200 0.045 0.000 0.899 26 S HN 0.503 nan 8.310 nan 0.000 0.493 27 Y N 2.979 123.297 120.300 0.030 0.000 2.359 27 Y HA 0.457 5.007 4.550 -0.000 0.000 0.330 27 Y C 0.259 176.179 175.900 0.033 0.000 1.143 27 Y CA -0.211 57.907 58.100 0.031 0.000 1.318 27 Y CB 0.538 39.017 38.460 0.031 0.000 1.234 27 Y HN 0.579 nan 8.280 nan 0.000 0.522 28 R N 7.718 127.695 120.500 -0.872 0.000 2.510 28 R HA 0.467 4.807 4.340 -0.000 0.000 0.294 28 R C -3.115 172.743 176.300 -0.736 0.000 1.056 28 R CA -2.112 53.660 56.100 -0.547 0.000 0.918 28 R CB 1.431 31.579 30.300 -0.253 0.000 1.187 28 R HN 0.410 nan 8.270 nan 0.000 0.437 29 P HA 0.127 nan 4.420 nan 0.000 0.276 29 P C -0.493 176.865 177.300 0.097 0.000 1.252 29 P CA 0.101 63.149 63.100 -0.087 0.000 0.802 29 P CB 0.516 32.324 31.700 0.180 0.000 1.035 30 Y N -2.731 117.534 120.300 -0.059 0.000 4.782 30 Y HA -0.284 4.266 4.550 0.000 0.000 0.273 30 Y C 0.543 176.408 175.900 -0.058 0.000 0.984 30 Y CA 1.642 59.717 58.100 -0.043 0.000 1.897 30 Y CB -1.820 36.620 38.460 -0.033 0.000 1.230 30 Y HN 0.477 nan 8.280 nan 0.000 0.470 31 N N -0.657 118.061 118.700 0.030 0.000 2.272 31 N HA 0.437 5.177 4.740 -0.000 0.000 0.305 31 N C -0.926 174.550 175.510 -0.057 0.000 1.103 31 N CA -0.292 52.748 53.050 -0.016 0.000 0.791 31 N CB 1.632 40.097 38.487 -0.037 0.000 1.356 31 N HN -0.006 nan 8.380 nan 0.000 0.486 32 S N 0.768 116.451 115.700 -0.029 0.000 2.481 32 S HA 0.085 4.555 4.470 -0.000 0.000 0.282 32 S C -0.457 174.130 174.600 -0.023 0.000 1.243 32 S CA -0.102 58.087 58.200 -0.019 0.000 1.078 32 S CB -0.258 62.940 63.200 -0.005 0.000 0.916 32 S HN 0.370 nan 8.310 nan 0.000 0.495 33 T N 8.024 122.574 114.554 -0.007 0.000 2.767 33 T HA 0.486 4.836 4.350 -0.000 0.000 0.284 33 T C -2.239 172.495 174.700 0.057 0.000 0.973 33 T CA -0.975 61.136 62.100 0.018 0.000 0.996 33 T CB 1.259 70.161 68.868 0.057 0.000 0.927 33 T HN 0.576 nan 8.240 nan 0.000 0.456 34 P HA 0.611 nan 4.420 nan 0.000 0.279 34 P C -0.122 177.234 177.300 0.094 0.000 1.239 34 P CA -0.212 62.927 63.100 0.064 0.000 0.789 34 P CB 1.238 32.968 31.700 0.050 0.000 0.933 35 G N 0.429 109.293 108.800 0.106 0.000 2.430 35 G HA2 0.290 4.250 3.960 -0.000 0.000 0.300 35 G HA3 0.290 4.250 3.960 -0.000 0.000 0.300 35 G C -2.061 172.954 174.900 0.191 0.000 1.330 35 G CA -0.644 44.548 45.100 0.153 0.000 0.813 35 G HN 0.723 nan 8.290 nan 0.000 0.487 36 H N -0.864 118.297 119.070 0.151 0.000 2.473 36 H HA 0.674 5.229 4.556 -0.000 0.000 0.327 36 H C -0.485 174.958 175.328 0.192 0.000 1.105 36 H CA -0.325 55.822 56.048 0.164 0.000 1.280 36 H CB 1.582 31.451 29.762 0.179 0.000 1.450 36 H HN 0.298 nan 8.280 nan 0.000 0.492 37 V N 6.476 126.134 119.914 -0.426 0.000 2.370 37 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 37 V C 0.012 175.806 176.094 -0.499 0.000 1.023 37 V CA -0.790 61.310 62.300 -0.333 0.000 0.857 37 V CB 1.063 32.776 31.823 -0.183 0.000 0.985 37 V HN 0.716 nan 8.190 nan 0.000 0.443 38 K N 4.354 124.626 120.400 -0.215 0.000 2.221 38 K HA 0.708 5.028 4.320 -0.000 0.000 0.258 38 K C -1.582 174.966 176.600 -0.088 0.000 0.944 38 K CA -0.759 55.504 56.287 -0.040 0.000 0.823 38 K CB 1.631 34.337 32.500 0.343 0.000 1.113 38 K HN 0.525 nan 8.250 nan 0.000 0.431 39 I N 2.811 123.291 120.570 -0.150 0.000 2.389 39 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 39 I C -0.402 175.468 176.117 -0.412 0.000 0.999 39 I CA -0.127 60.992 61.300 -0.302 0.000 1.129 39 I CB 1.834 39.644 38.000 -0.317 0.000 1.288 39 I HN 0.578 nan 8.210 nan 0.000 0.444 40 S N 4.858 120.290 115.700 -0.446 0.000 2.570 40 S HA 0.738 5.208 4.470 -0.000 0.000 0.286 40 S C -1.016 173.297 174.600 -0.477 0.000 1.099 40 S CA -0.746 57.186 58.200 -0.448 0.000 0.913 40 S CB 1.294 64.431 63.200 -0.105 0.000 1.085 40 S HN 0.165 nan 8.310 nan 0.000 0.480 41 F N 1.613 121.491 119.950 -0.120 0.000 2.361 41 F HA 0.724 5.251 4.527 -0.000 0.000 0.364 41 F C 1.035 176.797 175.800 -0.063 0.000 1.120 41 F CA -0.323 57.608 58.000 -0.115 0.000 1.102 41 F CB 1.193 40.094 39.000 -0.164 0.000 1.183 41 F HN 1.000 nan 8.300 nan 0.000 0.476 42 G N 0.516 109.395 108.800 0.132 0.000 3.119 42 G HA2 0.659 4.619 3.960 -0.000 0.000 0.206 42 G HA3 0.659 4.619 3.960 -0.000 0.000 0.206 42 G C -0.239 174.698 174.900 0.060 0.000 1.313 42 G CA -0.761 44.382 45.100 0.072 0.000 1.010 42 G HN 1.065 nan 8.290 nan 0.000 0.578 43 G N -2.218 106.603 108.800 0.034 0.000 3.421 43 G HA2 0.136 4.096 3.960 -0.000 0.000 0.686 43 G HA3 0.136 4.096 3.960 -0.000 0.000 0.686 43 G C 0.664 175.569 174.900 0.008 0.000 1.056 43 G CA -0.054 45.066 45.100 0.033 0.000 0.891 43 G HN 1.321 nan 8.290 nan 0.000 0.514 44 V N 1.725 121.644 119.914 0.009 0.000 2.252 44 V HA -0.426 3.694 4.120 -0.000 0.000 0.255 44 V C 3.173 179.246 176.094 -0.035 0.000 1.071 44 V CA 3.172 65.471 62.300 -0.002 0.000 1.050 44 V CB -1.068 30.767 31.823 0.021 0.000 0.654 44 V HN 1.010 nan 8.190 nan 0.000 0.448 45 C N -1.015 118.279 119.300 -0.010 0.000 2.432 45 C HA -0.069 4.391 4.460 -0.000 0.000 0.280 45 C C 2.835 177.561 174.990 -0.439 0.000 1.353 45 C CA 0.895 59.877 59.018 -0.060 0.000 1.766 45 C CB -1.256 26.585 27.740 0.168 0.000 1.924 45 C HN 0.512 nan 8.230 nan 0.000 0.509 46 R N 1.227 121.492 120.500 -0.393 0.000 2.119 46 R HA -0.043 4.297 4.340 -0.000 0.000 0.222 46 R C 1.659 177.646 176.300 -0.522 0.000 1.088 46 R CA 1.019 56.719 56.100 -0.667 0.000 0.984 46 R CB -0.270 29.946 30.300 -0.139 0.000 0.884 46 R HN 0.540 nan 8.270 nan 0.000 0.447 47 N N 0.925 119.460 118.700 -0.275 0.000 2.142 47 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 47 N C 1.925 177.300 175.510 -0.224 0.000 1.023 47 N CA 1.145 54.081 53.050 -0.190 0.000 0.852 47 N CB -0.178 38.259 38.487 -0.085 0.000 0.998 47 N HN 0.266 nan 8.380 nan 0.000 0.424 48 I N 1.173 121.607 120.570 -0.226 0.000 2.202 48 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 48 I C 2.330 178.297 176.117 -0.251 0.000 1.091 48 I CA 0.969 62.162 61.300 -0.179 0.000 1.368 48 I CB -0.297 37.639 38.000 -0.108 0.000 1.058 48 I HN 0.049 nan 8.210 nan 0.000 0.410 49 A N 0.066 122.616 122.820 -0.450 0.000 1.933 49 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 49 A C 2.332 179.591 177.584 -0.542 0.000 1.175 49 A CA 1.734 53.468 52.037 -0.503 0.000 0.628 49 A CB -0.568 17.906 19.000 -0.878 0.000 0.814 49 A HN 0.474 nan 8.150 nan 0.000 0.444 50 E N 0.342 120.104 120.200 -0.730 0.000 2.047 50 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 50 E C 0.608 177.099 176.600 -0.183 0.000 0.987 50 E CA 0.461 56.536 56.400 -0.541 0.000 0.799 50 E CB -0.137 29.334 29.700 -0.381 0.000 0.752 50 E HN 0.727 nan 8.360 nan 0.000 0.449 54 R N 0.510 121.043 120.500 0.055 0.000 2.148 54 R HA -0.024 4.316 4.340 -0.000 0.000 0.223 54 R C 1.530 177.854 176.300 0.040 0.000 1.088 54 R CA 1.726 57.850 56.100 0.040 0.000 0.985 54 R CB -0.065 30.246 30.300 0.019 0.000 0.880 54 R HN 0.649 nan 8.270 nan 0.000 0.451 55 V N -3.843 116.103 119.914 0.054 0.000 3.542 55 V HA 0.451 4.571 4.120 -0.000 0.000 0.296 55 V C 0.899 177.087 176.094 0.158 0.000 1.364 55 V CA 0.468 62.805 62.300 0.062 0.000 1.118 55 V CB 0.351 32.175 31.823 0.002 0.000 0.972 55 V HN 0.366 nan 8.190 nan 0.000 0.430 56 G N 0.067 108.953 108.800 0.144 0.000 2.159 56 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 56 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 56 G C 0.022 175.007 174.900 0.141 0.000 0.986 56 G CA -0.086 45.102 45.100 0.148 0.000 0.651 56 G HN 0.764 nan 8.290 nan 0.000 0.523 57 V N 0.916 120.923 119.914 0.156 0.000 2.614 57 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 57 V C 0.934 177.090 176.094 0.103 0.000 1.049 57 V CA -0.311 62.057 62.300 0.113 0.000 1.038 57 V CB 1.473 33.367 31.823 0.119 0.000 0.980 57 V HN 0.372 nan 8.190 nan 0.000 0.481 58 N N 3.389 122.146 118.700 0.094 0.000 2.434 58 N HA 0.065 4.805 4.740 -0.000 0.000 0.273 58 N C -0.202 175.401 175.510 0.155 0.000 1.210 58 N CA 0.185 53.300 53.050 0.109 0.000 0.992 58 N CB 0.042 38.595 38.487 0.109 0.000 1.355 58 N HN 0.788 nan 8.380 nan 0.000 0.495 59 T N 2.670 117.313 114.554 0.148 0.000 2.767 59 T HA 0.220 4.570 4.350 -0.000 0.000 0.288 59 T C -0.138 174.678 174.700 0.193 0.000 0.963 59 T CA -0.663 61.547 62.100 0.184 0.000 1.019 59 T CB 0.518 69.493 68.868 0.178 0.000 0.923 59 T HN 0.350 nan 8.240 nan 0.000 0.468 60 N N 2.613 121.449 118.700 0.227 0.000 2.417 60 N HA 0.433 5.172 4.740 -0.000 0.000 0.274 60 N C -1.437 174.256 175.510 0.305 0.000 0.987 60 N CA -0.590 52.568 53.050 0.179 0.000 0.912 60 N CB 0.877 39.413 38.487 0.080 0.000 1.177 60 N HN 0.419 nan 8.380 nan 0.000 0.490 64 I N 2.154 122.570 120.570 -0.258 0.000 2.439 64 I HA 0.556 4.726 4.170 -0.000 0.000 0.285 64 I C -0.929 175.109 176.117 -0.131 0.000 1.021 64 I CA -0.359 60.824 61.300 -0.195 0.000 1.091 64 I CB 1.505 39.404 38.000 -0.169 0.000 1.242 64 I HN 0.416 nan 8.210 nan 0.000 0.439 65 L N 4.442 125.595 121.223 -0.117 0.000 2.359 65 L HA 0.825 5.165 4.340 -0.000 0.000 0.256 65 L C 0.237 177.071 176.870 -0.060 0.000 1.026 65 L CA -0.772 54.027 54.840 -0.068 0.000 0.828 65 L CB 2.309 44.332 42.059 -0.060 0.000 1.406 65 L HN 0.622 nan 8.230 nan 0.000 0.413 66 G N -0.531 108.251 108.800 -0.031 0.000 2.552 66 G HA2 0.280 4.240 3.960 -0.000 0.000 0.324 66 G HA3 0.280 4.240 3.960 -0.000 0.000 0.324 66 G C -0.305 174.583 174.900 -0.021 0.000 1.217 66 G CA -0.505 44.578 45.100 -0.028 0.000 0.989 66 G HN 0.704 nan 8.290 nan 0.000 0.490 67 N N 0.278 118.965 118.700 -0.022 0.000 2.597 67 N HA 0.058 4.798 4.740 -0.000 0.000 0.269 67 N C -0.685 174.815 175.510 -0.016 0.000 1.204 67 N CA -0.407 52.633 53.050 -0.017 0.000 0.947 67 N CB 0.184 38.661 38.487 -0.018 0.000 1.258 67 N HN 0.538 nan 8.380 nan 0.000 0.508 68 D N -0.548 119.844 120.400 -0.014 0.000 2.549 68 D HA 0.181 4.820 4.640 -0.000 0.000 0.270 68 D C 0.814 177.107 176.300 -0.011 0.000 1.181 68 D CA -0.514 53.469 54.000 -0.027 0.000 1.070 68 D CB 0.831 41.601 40.800 -0.049 0.000 1.154 68 D HN -0.209 nan 8.370 nan 0.000 0.602 69 E N -0.697 119.479 120.200 -0.040 0.000 2.106 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 69 E C 1.761 178.430 176.600 0.115 0.000 0.984 69 E CA 1.132 57.533 56.400 0.001 0.000 0.806 69 E CB -0.402 29.272 29.700 -0.043 0.000 0.750 69 E HN 0.471 nan 8.360 nan 0.000 0.458 70 H N -0.107 118.986 119.070 0.040 0.000 2.423 70 H HA 0.002 4.558 4.556 -0.000 0.000 0.297 70 H C 2.118 177.475 175.328 0.048 0.000 1.075 70 H CA 1.259 57.354 56.048 0.078 0.000 1.342 70 H CB -0.621 29.180 29.762 0.065 0.000 1.395 70 H HN 0.270 nan 8.280 nan 0.000 0.530 71 G N 0.530 109.411 108.800 0.135 0.000 2.408 71 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 71 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 71 G C 1.709 176.614 174.900 0.009 0.000 1.150 71 G CA 0.409 45.536 45.100 0.044 0.000 0.776 71 G HN 0.337 nan 8.290 nan 0.000 0.542 72 K N 0.646 121.063 120.400 0.027 0.000 2.097 72 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 72 K C 2.869 179.477 176.600 0.013 0.000 1.050 72 K CA 1.196 57.490 56.287 0.013 0.000 0.938 72 K CB -0.099 32.415 32.500 0.023 0.000 0.718 72 K HN 0.188 nan 8.250 nan 0.000 0.442 73 S N 1.072 116.808 115.700 0.060 0.000 2.399 73 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 73 S C 1.847 176.355 174.600 -0.153 0.000 1.022 73 S CA 0.755 59.011 58.200 0.093 0.000 0.983 73 S CB -0.094 63.290 63.200 0.307 0.000 0.803 73 S HN 0.183 nan 8.310 nan 0.000 0.480 74 I N 1.308 121.699 120.570 -0.298 0.000 2.202 74 I HA -0.093 4.077 4.170 -0.000 0.000 0.242 74 I C 2.172 178.136 176.117 -0.254 0.000 1.091 74 I CA 1.148 62.146 61.300 -0.505 0.000 1.368 74 I CB -0.996 36.832 38.000 -0.285 0.000 1.058 74 I HN 0.170 nan 8.210 nan 0.000 0.410 75 V N 0.779 120.605 119.914 -0.147 0.000 2.490 75 V HA -0.194 3.925 4.120 -0.000 0.000 0.250 75 V C 2.421 178.441 176.094 -0.124 0.000 1.061 75 V CA 1.409 63.634 62.300 -0.126 0.000 1.064 75 V CB -0.650 31.126 31.823 -0.078 0.000 0.670 75 V HN 0.369 nan 8.190 nan 0.000 0.461 76 E N -0.236 119.918 120.200 -0.077 0.000 2.112 76 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 76 E C 2.126 178.708 176.600 -0.031 0.000 0.979 76 E CA 1.270 57.649 56.400 -0.036 0.000 0.814 76 E CB -0.373 29.339 29.700 0.021 0.000 0.762 76 E HN 0.794 nan 8.360 nan 0.000 0.460 77 H N 0.554 119.544 119.070 -0.134 0.000 2.462 77 H HA 0.007 4.562 4.556 -0.000 0.000 0.292 77 H C 2.171 177.378 175.328 -0.202 0.000 1.049 77 H CA 1.607 57.606 56.048 -0.081 0.000 1.334 77 H CB 0.194 29.905 29.762 -0.084 0.000 1.404 77 H HN 0.055 nan 8.280 nan 0.000 0.544 78 S N -0.142 115.331 115.700 -0.378 0.000 2.383 78 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 78 S C 1.862 176.151 174.600 -0.519 0.000 1.026 78 S CA 1.261 58.931 58.200 -0.884 0.000 0.981 78 S CB -0.046 62.711 63.200 -0.739 0.000 0.818 78 S HN 0.517 nan 8.310 nan 0.000 0.472 79 K N 0.760 120.991 120.400 -0.280 0.000 2.116 79 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 79 K C 2.395 178.916 176.600 -0.132 0.000 1.052 79 K CA 0.728 56.914 56.287 -0.168 0.000 0.952 79 K CB -0.166 32.268 32.500 -0.110 0.000 0.729 79 K HN 0.283 nan 8.250 nan 0.000 0.446 80 K N 1.161 121.474 120.400 -0.144 0.000 2.002 80 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 80 K C 2.007 178.541 176.600 -0.109 0.000 1.048 80 K CA 1.182 57.401 56.287 -0.113 0.000 0.930 80 K CB 0.094 32.522 32.500 -0.121 0.000 0.714 80 K HN -0.002 nan 8.250 nan 0.000 0.438 81 I N -0.856 119.622 120.570 -0.154 0.000 2.162 81 I HA -0.072 4.098 4.170 -0.000 0.000 0.238 81 I C 1.972 178.105 176.117 0.027 0.000 1.076 81 I CA 2.007 63.281 61.300 -0.044 0.000 1.353 81 I CB -0.775 37.251 38.000 0.043 0.000 1.063 81 I HN 0.569 nan 8.210 nan 0.000 0.408 82 G N -0.638 108.180 108.800 0.030 0.000 3.246 82 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.218 82 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.218 82 G C 0.174 175.137 174.900 0.105 0.000 0.978 82 G CA -0.129 45.003 45.100 0.053 0.000 0.825 82 G HN 0.366 nan 8.290 nan 0.000 0.546 83 Y N 1.489 121.800 120.300 0.018 0.000 2.531 83 Y HA 0.672 5.222 4.550 -0.000 0.000 0.347 83 Y C 0.838 176.788 175.900 0.082 0.000 1.024 83 Y CA -0.343 57.794 58.100 0.061 0.000 1.306 83 Y CB -0.926 37.573 38.460 0.065 0.000 1.149 83 Y HN 0.592 nan 8.280 nan 0.000 0.527 87 D N 0.692 121.087 120.400 -0.008 0.000 2.388 87 D HA 0.189 4.828 4.640 -0.000 0.000 0.221 87 D C 0.463 176.856 176.300 0.155 0.000 1.133 87 D CA 0.120 54.141 54.000 0.036 0.000 0.831 87 D CB 0.808 41.587 40.800 -0.035 0.000 0.962 87 D HN -0.026 nan 8.370 nan 0.000 0.502 91 I N 5.689 126.210 120.570 -0.082 0.000 2.307 91 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 91 I C 0.475 176.567 176.117 -0.041 0.000 1.021 91 I CA -0.225 61.036 61.300 -0.065 0.000 1.224 91 I CB 1.473 39.431 38.000 -0.069 0.000 1.376 91 I HN 0.676 nan 8.210 nan 0.000 0.470 92 E N 5.855 126.037 120.200 -0.030 0.000 2.265 92 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 92 E C 1.099 177.687 176.600 -0.021 0.000 1.067 92 E CA 0.689 57.077 56.400 -0.021 0.000 0.900 92 E CB 0.520 30.212 29.700 -0.013 0.000 1.017 92 E HN 0.931 nan 8.360 nan 0.000 0.431 93 G N 3.067 111.855 108.800 -0.021 0.000 2.179 93 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 93 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 93 G C 0.390 175.276 174.900 -0.023 0.000 0.977 93 G CA -0.033 45.055 45.100 -0.021 0.000 0.641 93 G HN 0.827 nan 8.290 nan 0.000 0.533 94 G N -0.235 108.549 108.800 -0.026 0.000 2.461 94 G HA2 0.744 4.704 3.960 -0.000 0.000 0.329 94 G HA3 0.744 4.704 3.960 -0.000 0.000 0.329 94 G C 0.240 175.125 174.900 -0.024 0.000 1.170 94 G CA 0.675 45.759 45.100 -0.026 0.000 0.935 94 G HN 1.430 nan 8.290 nan 0.000 0.492 95 S N -0.710 114.979 115.700 -0.019 0.000 2.617 95 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 95 S C 0.097 174.700 174.600 0.005 0.000 1.189 95 S CA -0.589 57.607 58.200 -0.008 0.000 1.036 95 S CB 1.604 64.801 63.200 -0.005 0.000 1.014 95 S HN 0.476 nan 8.310 nan 0.000 0.522 96 T N 3.947 118.521 114.554 0.033 0.000 2.851 96 T HA 0.325 4.675 4.350 -0.000 0.000 0.298 96 T C -2.516 172.219 174.700 0.059 0.000 0.977 96 T CA -0.736 61.391 62.100 0.045 0.000 1.126 96 T CB 0.311 69.230 68.868 0.086 0.000 0.916 96 T HN 0.463 nan 8.240 nan 0.000 0.529 97 P HA 0.080 nan 4.420 nan 0.000 0.256 97 P C -0.637 176.696 177.300 0.056 0.000 1.173 97 P CA 0.419 63.542 63.100 0.037 0.000 0.768 97 P CB 0.197 31.909 31.700 0.020 0.000 0.758 98 T N 3.207 117.800 114.554 0.065 0.000 2.909 98 T HA 0.375 4.724 4.350 -0.000 0.000 0.299 98 T C -1.494 173.256 174.700 0.083 0.000 1.073 98 T CA -0.310 61.827 62.100 0.061 0.000 0.999 98 T CB 1.052 69.985 68.868 0.108 0.000 1.098 98 T HN 0.098 nan 8.240 nan 0.000 0.477 99 Y N 2.930 123.155 120.300 -0.125 0.000 2.338 99 Y HA 0.601 5.151 4.550 -0.000 0.000 0.328 99 Y C -1.305 174.456 175.900 -0.231 0.000 0.965 99 Y CA -1.392 56.619 58.100 -0.149 0.000 1.208 99 Y CB 0.476 38.846 38.460 -0.149 0.000 1.132 99 Y HN 0.495 nan 8.280 nan 0.000 0.469 100 L N 6.112 127.021 121.223 -0.523 0.000 2.289 100 L HA 0.842 5.182 4.340 -0.000 0.000 0.285 100 L C -0.339 176.130 176.870 -0.667 0.000 1.049 100 L CA -0.914 53.633 54.840 -0.488 0.000 0.804 100 L CB 1.225 43.121 42.059 -0.271 0.000 1.195 100 L HN 0.776 nan 8.230 nan 0.000 0.428 101 A N 5.001 127.523 122.820 -0.496 0.000 2.408 101 A HA 0.696 5.015 4.320 -0.000 0.000 0.295 101 A C -0.887 176.604 177.584 -0.155 0.000 1.040 101 A CA -0.395 51.455 52.037 -0.312 0.000 0.707 101 A CB 1.148 20.063 19.000 -0.142 0.000 1.235 101 A HN 0.672 nan 8.150 nan 0.000 0.418 102 I N 3.354 123.829 120.570 -0.157 0.000 2.330 102 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 102 I C -0.926 175.072 176.117 -0.199 0.000 1.025 102 I CA -0.451 60.761 61.300 -0.146 0.000 1.197 102 I CB 0.996 38.945 38.000 -0.086 0.000 1.358 102 I HN 0.483 nan 8.210 nan 0.000 0.467 103 L N 6.324 127.441 121.223 -0.177 0.000 2.357 103 L HA 0.306 4.646 4.340 -0.000 0.000 0.273 103 L C 0.388 177.182 176.870 -0.127 0.000 1.080 103 L CA -0.224 54.529 54.840 -0.144 0.000 0.803 103 L CB 0.634 42.652 42.059 -0.069 0.000 1.174 103 L HN 0.549 nan 8.230 nan 0.000 0.443 104 D N 0.732 121.042 120.400 -0.149 0.000 2.425 104 D HA 0.040 4.679 4.640 -0.000 0.000 0.274 104 D C 0.908 177.238 176.300 0.049 0.000 1.242 104 D CA -0.263 53.688 54.000 -0.082 0.000 1.060 104 D CB 0.180 40.916 40.800 -0.107 0.000 1.112 104 D HN 0.596 nan 8.370 nan 0.000 0.561 105 E N -0.179 120.067 120.200 0.077 0.000 2.204 105 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 105 E C 0.821 177.447 176.600 0.044 0.000 0.990 105 E CA 0.943 57.387 56.400 0.074 0.000 0.821 105 E CB -0.542 29.202 29.700 0.074 0.000 0.750 105 E HN 0.412 nan 8.360 nan 0.000 0.477 106 N N 0.730 119.449 118.700 0.031 0.000 2.415 106 N HA 0.025 4.765 4.740 -0.000 0.000 0.176 106 N C 1.288 176.805 175.510 0.011 0.000 1.042 106 N CA 1.248 54.306 53.050 0.014 0.000 0.902 106 N CB 0.751 39.244 38.487 0.009 0.000 0.986 106 N HN 0.476 nan 8.380 nan 0.000 0.447 107 G N 0.692 109.511 108.800 0.031 0.000 2.154 107 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.186 107 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.186 107 G C -0.151 174.758 174.900 0.016 0.000 1.000 107 G CA -0.255 44.876 45.100 0.052 0.000 0.664 107 G HN 0.358 nan 8.290 nan 0.000 0.513 111 S N -0.252 115.372 115.700 -0.126 0.000 2.537 111 S HA 0.893 5.363 4.470 -0.000 0.000 0.270 111 S C -1.320 173.212 174.600 -0.114 0.000 1.142 111 S CA 0.436 58.587 58.200 -0.082 0.000 0.870 111 S CB 2.004 65.170 63.200 -0.057 0.000 1.112 111 S HN 1.524 nan 8.310 nan 0.000 0.466 112 A N 3.493 126.248 122.820 -0.109 0.000 2.577 112 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 112 A C -1.931 175.567 177.584 -0.145 0.000 1.060 112 A CA -0.518 51.400 52.037 -0.199 0.000 0.697 112 A CB 1.133 20.023 19.000 -0.184 0.000 1.281 112 A HN 0.647 nan 8.150 nan 0.000 0.402 113 I N 1.593 122.029 120.570 -0.224 0.000 2.447 113 I HA 0.575 4.745 4.170 -0.000 0.000 0.287 113 I C 0.282 176.373 176.117 -0.044 0.000 1.023 113 I CA -0.307 60.931 61.300 -0.104 0.000 1.083 113 I CB 1.351 39.292 38.000 -0.098 0.000 1.245 113 I HN 0.868 nan 8.210 nan 0.000 0.434 114 A N 5.256 128.131 122.820 0.093 0.000 2.258 114 A HA 0.580 4.900 4.320 -0.000 0.000 0.316 114 A C -0.464 177.169 177.584 0.082 0.000 1.279 114 A CA -0.447 51.703 52.037 0.188 0.000 0.876 114 A CB 0.847 19.979 19.000 0.220 0.000 1.170 114 A HN 0.659 nan 8.150 nan 0.000 0.520 118 S N 1.428 117.114 115.700 -0.023 0.000 2.447 118 S HA 0.046 4.515 4.470 -0.000 0.000 0.233 118 S C 1.572 176.144 174.600 -0.048 0.000 1.006 118 S CA 0.917 59.095 58.200 -0.038 0.000 0.957 118 S CB -0.075 63.101 63.200 -0.040 0.000 0.773 118 S HN 0.283 nan 8.310 nan 0.000 0.507 119 I N 1.185 121.734 120.570 -0.036 0.000 2.493 119 I HA -0.089 4.080 4.170 -0.000 0.000 0.254 119 I C 2.418 178.517 176.117 -0.029 0.000 1.160 119 I CA 0.925 62.202 61.300 -0.039 0.000 1.445 119 I CB -0.403 37.581 38.000 -0.027 0.000 1.086 119 I HN 0.342 nan 8.210 nan 0.000 0.433 120 G N 0.607 109.393 108.800 -0.025 0.000 2.744 120 G HA2 0.199 4.159 3.960 -0.000 0.000 0.211 120 G HA3 0.199 4.159 3.960 -0.000 0.000 0.211 120 G C 0.851 175.740 174.900 -0.019 0.000 1.143 120 G CA 0.420 45.510 45.100 -0.018 0.000 0.788 120 G HN 0.398 nan 8.290 nan 0.000 0.534 124 T N -4.206 110.251 114.554 -0.161 0.000 2.951 124 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 124 T C 0.590 175.216 174.700 -0.122 0.000 1.073 124 T CA 1.500 63.368 62.100 -0.387 0.000 1.134 124 T CB -0.476 67.906 68.868 -0.811 0.000 0.884 124 T HN 0.451 nan 8.240 nan 0.000 0.479 125 D N 0.568 120.961 120.400 -0.012 0.000 2.144 125 D HA -0.004 4.636 4.640 -0.000 0.000 0.199 125 D C 1.475 177.852 176.300 0.129 0.000 0.984 125 D CA 0.714 54.750 54.000 0.060 0.000 0.834 125 D CB -0.465 40.374 40.800 0.064 0.000 0.955 125 D HN 0.474 nan 8.370 nan 0.000 0.465 126 F N 1.106 121.089 119.950 0.054 0.000 2.367 126 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 126 F C 2.003 177.898 175.800 0.159 0.000 1.094 126 F CA 0.536 58.596 58.000 0.101 0.000 1.409 126 F CB 0.123 39.188 39.000 0.109 0.000 1.064 126 F HN -0.182 nan 8.300 nan 0.000 0.528 127 I N 0.431 121.124 120.570 0.205 0.000 2.179 127 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 127 I C 1.892 178.108 176.117 0.164 0.000 1.088 127 I CA 1.377 62.784 61.300 0.179 0.000 1.357 127 I CB -1.274 36.824 38.000 0.163 0.000 1.051 127 I HN 0.130 nan 8.210 nan 0.000 0.409 128 D N 0.788 121.283 120.400 0.159 0.000 2.144 128 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 128 D C 2.276 178.618 176.300 0.069 0.000 0.984 128 D CA 1.665 55.758 54.000 0.154 0.000 0.834 128 D CB -0.061 40.815 40.800 0.126 0.000 0.955 128 D HN 0.378 nan 8.370 nan 0.000 0.465 129 S N -0.340 115.340 115.700 -0.033 0.000 2.522 129 S HA -0.013 4.457 4.470 -0.000 0.000 0.227 129 S C 1.334 175.846 174.600 -0.146 0.000 0.986 129 S CA 0.473 58.612 58.200 -0.102 0.000 0.929 129 S CB 0.158 63.259 63.200 -0.166 0.000 0.769 129 S HN -0.032 nan 8.310 nan 0.000 0.529 130 K N 1.438 121.759 120.400 -0.131 0.000 2.618 130 K HA 0.234 4.554 4.320 -0.000 0.000 0.207 130 K C 1.476 178.132 176.600 0.093 0.000 1.058 130 K CA -0.112 56.120 56.287 -0.092 0.000 1.086 130 K CB 0.351 32.737 32.500 -0.191 0.000 0.827 130 K HN 0.666 nan 8.250 nan 0.000 0.481 131 R N 0.696 121.273 120.500 0.128 0.000 2.103 131 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 131 R C 1.163 177.504 176.300 0.068 0.000 1.142 131 R CA 1.495 57.699 56.100 0.174 0.000 0.960 131 R CB -0.405 30.040 30.300 0.241 0.000 0.858 131 R HN 0.161 nan 8.270 nan 0.000 0.439 132 E N 0.545 120.766 120.200 0.034 0.000 2.204 132 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 132 E C 1.820 178.419 176.600 -0.002 0.000 0.990 132 E CA 1.137 57.545 56.400 0.013 0.000 0.821 132 E CB -0.104 29.597 29.700 0.002 0.000 0.750 132 E HN 0.392 nan 8.360 nan 0.000 0.477 133 I N -0.290 120.243 120.570 -0.061 0.000 2.500 133 I HA -0.151 4.019 4.170 -0.000 0.000 0.252 133 I C 1.664 177.660 176.117 -0.201 0.000 1.142 133 I CA 0.968 62.216 61.300 -0.088 0.000 1.451 133 I CB -0.109 37.753 38.000 -0.230 0.000 1.093 133 I HN -0.011 nan 8.210 nan 0.000 0.430 134 F N 0.846 120.606 119.950 -0.317 0.000 2.234 134 F HA -0.049 4.477 4.527 -0.000 0.000 0.296 134 F C 2.425 177.926 175.800 -0.498 0.000 1.089 134 F CA 1.161 58.811 58.000 -0.584 0.000 1.343 134 F CB -0.430 37.765 39.000 -1.342 0.000 1.040 134 F HN 0.050 nan 8.300 nan 0.000 0.498 135 E N -0.216 119.889 120.200 -0.158 0.000 2.112 135 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 135 E C 1.312 177.839 176.600 -0.122 0.000 0.979 135 E CA 0.993 57.349 56.400 -0.075 0.000 0.814 135 E CB -0.207 29.514 29.700 0.035 0.000 0.762 135 E HN 0.269 nan 8.360 nan 0.000 0.460 136 N N 0.471 119.112 118.700 -0.098 0.000 2.461 136 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 136 N C -0.408 174.839 175.510 -0.439 0.000 1.134 136 N CA 0.222 53.201 53.050 -0.118 0.000 0.878 136 N CB 0.316 38.857 38.487 0.091 0.000 0.972 136 N HN 0.057 nan 8.380 nan 0.000 0.456 137 A N 0.436 122.905 122.820 -0.585 0.000 2.354 137 A HA 0.213 4.532 4.320 -0.000 0.000 0.269 137 A C 1.098 178.324 177.584 -0.596 0.000 1.109 137 A CA -0.378 51.141 52.037 -0.864 0.000 0.800 137 A CB 0.692 19.329 19.000 -0.604 0.000 1.045 137 A HN 0.045 nan 8.150 nan 0.000 0.489 138 E N 0.605 120.467 120.200 -0.562 0.000 2.046 138 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 138 E C -0.575 175.506 176.600 -0.866 0.000 0.982 138 E CA 1.528 57.584 56.400 -0.574 0.000 0.800 138 E CB -0.120 29.382 29.700 -0.331 0.000 0.756 138 E HN 0.715 nan 8.360 nan 0.000 0.449 139 Y N -0.929 119.205 120.300 -0.276 0.000 2.524 139 Y HA 0.364 4.914 4.550 -0.000 0.000 0.347 139 Y C -0.352 175.448 175.900 -0.167 0.000 1.005 139 Y CA -0.773 57.198 58.100 -0.215 0.000 1.025 139 Y CB 2.348 40.752 38.460 -0.092 0.000 1.275 139 Y HN -0.364 nan 8.280 nan 0.000 0.460 140 T N 2.322 116.878 114.554 0.004 0.000 2.890 140 T HA 0.435 4.784 4.350 -0.000 0.000 0.295 140 T C -0.950 173.947 174.700 0.327 0.000 0.993 140 T CA -0.632 61.507 62.100 0.064 0.000 0.979 140 T CB 0.922 69.675 68.868 -0.191 0.000 0.967 140 T HN 0.304 nan 8.240 nan 0.000 0.441 141 V N 5.583 125.702 119.914 0.341 0.000 2.498 141 V HA 0.525 4.645 4.120 -0.000 0.000 0.279 141 V C -0.091 176.278 176.094 0.459 0.000 1.048 141 V CA -0.413 62.109 62.300 0.371 0.000 0.967 141 V CB 0.776 32.747 31.823 0.247 0.000 0.988 141 V HN 0.698 nan 8.190 nan 0.000 0.473 142 L N 4.207 125.718 121.223 0.479 0.000 2.393 142 L HA 0.654 4.994 4.340 -0.000 0.000 0.260 142 L C -0.919 176.137 176.870 0.311 0.000 1.002 142 L CA -0.867 54.257 54.840 0.473 0.000 0.818 142 L CB 2.528 44.942 42.059 0.592 0.000 1.369 142 L HN 0.738 nan 8.230 nan 0.000 0.412 143 D N -1.272 119.279 120.400 0.252 0.000 2.506 143 D HA 0.267 4.906 4.640 -0.000 0.000 0.254 143 D C 0.336 176.724 176.300 0.146 0.000 1.089 143 D CA -0.576 53.515 54.000 0.151 0.000 1.050 143 D CB 1.309 42.177 40.800 0.113 0.000 1.221 143 D HN 0.384 nan 8.370 nan 0.000 0.589 144 S N -1.356 114.400 115.700 0.094 0.000 2.679 144 S HA 0.048 4.518 4.470 -0.000 0.000 0.233 144 S C 0.523 175.183 174.600 0.100 0.000 0.951 144 S CA -0.419 57.839 58.200 0.097 0.000 0.973 144 S CB -0.284 62.956 63.200 0.066 0.000 0.778 144 S HN 0.344 nan 8.310 nan 0.000 0.477 145 D N 2.859 123.317 120.400 0.095 0.000 2.092 145 D HA -0.055 4.585 4.640 -0.000 0.000 0.193 145 D C 0.437 176.775 176.300 0.064 0.000 0.994 145 D CA 1.186 55.226 54.000 0.067 0.000 0.828 145 D CB -0.106 40.728 40.800 0.056 0.000 0.963 145 D HN 0.445 nan 8.370 nan 0.000 0.450 146 N N -0.506 118.254 118.700 0.099 0.000 2.524 146 N HA 0.160 4.900 4.740 -0.000 0.000 0.261 146 N C -2.163 173.421 175.510 0.122 0.000 0.998 146 N CA -1.539 51.567 53.050 0.093 0.000 0.915 146 N CB 2.120 40.668 38.487 0.102 0.000 1.187 146 N HN -0.238 nan 8.380 nan 0.000 0.507 147 P HA -0.059 nan 4.420 nan 0.000 0.219 147 P C 0.939 178.315 177.300 0.126 0.000 1.150 147 P CA 0.826 64.011 63.100 0.143 0.000 0.814 147 P CB 0.613 32.435 31.700 0.203 0.000 0.787 148 E N -0.614 119.651 120.200 0.109 0.000 2.107 148 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 148 E C 1.044 177.708 176.600 0.106 0.000 0.982 148 E CA 0.692 57.150 56.400 0.097 0.000 0.809 148 E CB -0.402 29.336 29.700 0.064 0.000 0.756 148 E HN -0.020 nan 8.360 nan 0.000 0.459 152 Y N 2.013 122.245 120.300 -0.114 0.000 2.163 152 Y HA 0.045 4.595 4.550 -0.000 0.000 0.288 152 Y C 1.908 177.676 175.900 -0.221 0.000 1.136 152 Y CA 2.040 60.054 58.100 -0.143 0.000 1.147 152 Y CB 0.014 38.417 38.460 -0.094 0.000 0.987 152 Y HN 0.095 nan 8.280 nan 0.000 0.509 153 L N -0.586 120.555 121.223 -0.136 0.000 2.083 153 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 153 L C 2.351 179.024 176.870 -0.327 0.000 1.083 153 L CA 1.098 55.834 54.840 -0.174 0.000 0.752 153 L CB -0.573 41.405 42.059 -0.134 0.000 0.899 153 L HN 0.305 nan 8.230 nan 0.000 0.433 154 L N 0.189 121.094 121.223 -0.530 0.000 2.005 154 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 154 L C 2.546 179.220 176.870 -0.327 0.000 1.072 154 L CA 1.547 56.045 54.840 -0.570 0.000 0.744 154 L CB -0.508 41.206 42.059 -0.574 0.000 0.895 154 L HN 0.330 nan 8.230 nan 0.000 0.433 155 K N -0.730 119.470 120.400 -0.334 0.000 2.525 155 K HA -0.054 4.266 4.320 -0.000 0.000 0.192 155 K C 1.022 177.371 176.600 -0.418 0.000 1.029 155 K CA 1.222 57.327 56.287 -0.303 0.000 1.029 155 K CB -0.075 32.283 32.500 -0.236 0.000 0.814 155 K HN 0.281 nan 8.250 nan 0.000 0.503 156 N N -0.691 117.632 118.700 -0.629 0.000 2.407 156 N HA 0.159 4.899 4.740 -0.000 0.000 0.182 156 N C -0.184 174.748 175.510 -0.962 0.000 1.079 156 N CA 0.247 52.714 53.050 -0.971 0.000 0.882 156 N CB 0.476 37.992 38.487 -1.619 0.000 1.106 156 N HN 0.127 nan 8.380 nan 0.000 0.461 157 F N 0.089 119.987 119.950 -0.086 0.000 2.825 157 F HA 0.303 4.830 4.527 -0.000 0.000 0.322 157 F C 1.316 177.208 175.800 0.153 0.000 1.127 157 F CA -0.553 57.467 58.000 0.033 0.000 1.164 157 F CB 0.150 39.188 39.000 0.064 0.000 1.101 157 F HN -0.080 nan 8.300 nan 0.000 0.529 158 K N -0.095 120.460 120.400 0.259 0.000 2.280 158 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 158 K C 0.455 177.112 176.600 0.096 0.000 1.047 158 K CA 1.937 58.361 56.287 0.227 0.000 0.942 158 K CB -0.138 32.399 32.500 0.062 0.000 0.739 158 K HN 0.146 nan 8.250 nan 0.000 0.457 159 D N 0.524 120.950 120.400 0.042 0.000 2.366 159 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 159 D C 1.287 177.576 176.300 -0.018 0.000 1.022 159 D CA 0.373 54.374 54.000 0.002 0.000 0.868 159 D CB 0.379 41.170 40.800 -0.015 0.000 0.953 159 D HN 0.200 nan 8.370 nan 0.000 0.514 160 K N 0.235 120.638 120.400 0.005 0.000 2.242 160 K HA 0.087 4.406 4.320 -0.000 0.000 0.200 160 K C 1.132 177.654 176.600 -0.130 0.000 1.050 160 K CA 0.414 56.687 56.287 -0.022 0.000 0.981 160 K CB 0.587 33.135 32.500 0.081 0.000 0.795 160 K HN 0.003 nan 8.250 nan 0.000 0.477 161 T N 0.420 114.858 114.554 -0.193 0.000 2.883 161 T HA 0.380 4.730 4.350 -0.000 0.000 0.296 161 T C -1.594 172.850 174.700 -0.426 0.000 1.117 161 T CA -0.747 61.119 62.100 -0.391 0.000 1.006 161 T CB 1.195 69.758 68.868 -0.508 0.000 1.191 161 T HN 0.008 nan 8.240 nan 0.000 0.508 162 N N 1.914 120.306 118.700 -0.512 0.000 2.485 162 N HA 0.407 5.147 4.740 -0.000 0.000 0.243 162 N C -1.118 174.311 175.510 -0.135 0.000 0.987 162 N CA -0.444 52.398 53.050 -0.346 0.000 0.940 162 N CB 0.507 38.560 38.487 -0.722 0.000 1.122 162 N HN 0.344 nan 8.380 nan 0.000 0.509 163 F N 2.329 122.356 119.950 0.129 0.000 2.495 163 F HA 0.287 4.814 4.527 -0.000 0.000 0.365 163 F C 0.689 176.814 175.800 0.543 0.000 1.090 163 F CA -0.235 57.922 58.000 0.261 0.000 1.235 163 F CB 0.501 39.490 39.000 -0.019 0.000 1.119 163 F HN 0.213 nan 8.300 nan 0.000 0.562 164 I N 4.834 125.847 120.570 0.737 0.000 2.406 164 I HA 0.293 4.462 4.170 -0.000 0.000 0.290 164 I C -0.983 175.402 176.117 0.447 0.000 0.999 164 I CA -0.954 60.688 61.300 0.570 0.000 1.124 164 I CB 1.792 40.040 38.000 0.414 0.000 1.289 164 I HN 0.326 nan 8.210 nan 0.000 0.441 165 L N 6.243 127.542 121.223 0.127 0.000 2.317 165 L HA 0.527 4.866 4.340 -0.000 0.000 0.281 165 L C -0.807 176.030 176.870 -0.054 0.000 1.024 165 L CA 0.113 54.837 54.840 -0.193 0.000 0.810 165 L CB 1.399 42.908 42.059 -0.918 0.000 1.240 165 L HN 0.460 nan 8.230 nan 0.000 0.427 166 D N 5.553 125.944 120.400 -0.014 0.000 2.454 166 D HA 0.422 5.061 4.640 -0.000 0.000 0.247 166 D C -2.158 174.134 176.300 -0.013 0.000 1.129 166 D CA -1.989 52.022 54.000 0.018 0.000 0.877 166 D CB 2.097 42.934 40.800 0.062 0.000 1.082 166 D HN 0.295 nan 8.370 nan 0.000 0.537 167 P HA -0.098 nan 4.420 nan 0.000 0.228 167 P C 1.050 178.349 177.300 -0.003 0.000 1.151 167 P CA 0.441 63.516 63.100 -0.043 0.000 0.770 167 P CB 0.452 32.112 31.700 -0.067 0.000 0.786 168 V N -3.110 116.810 119.914 0.010 0.000 0.595 168 V HA -0.347 3.773 4.120 -0.000 0.000 0.092 168 V C 0.895 176.999 176.094 0.017 0.000 1.786 168 V CA 2.318 64.629 62.300 0.020 0.000 3.384 168 V CB -2.178 29.662 31.823 0.029 0.000 0.670 168 V HN 0.523 nan 8.190 nan 0.000 0.691 169 S N -1.202 114.509 115.700 0.017 0.000 2.651 169 S HA 0.875 5.345 4.470 -0.000 0.000 0.279 169 S C 0.354 174.950 174.600 -0.005 0.000 1.148 169 S CA 0.394 58.604 58.200 0.016 0.000 0.837 169 S CB 2.086 65.305 63.200 0.032 0.000 1.138 169 S HN 1.731 nan 8.310 nan 0.000 0.478 170 A N 0.679 123.479 122.820 -0.033 0.000 1.972 170 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 170 A C 1.777 179.332 177.584 -0.050 0.000 1.169 170 A CA 1.704 53.667 52.037 -0.125 0.000 0.635 170 A CB -1.053 17.790 19.000 -0.262 0.000 0.810 170 A HN 0.909 nan 8.150 nan 0.000 0.446 171 E N -0.219 120.001 120.200 0.033 0.000 2.072 171 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 171 E C 1.912 178.643 176.600 0.218 0.000 0.982 171 E CA 1.007 57.478 56.400 0.119 0.000 0.803 171 E CB -0.039 29.745 29.700 0.141 0.000 0.755 171 E HN 0.250 nan 8.360 nan 0.000 0.453 172 K N 0.345 120.840 120.400 0.158 0.000 2.288 172 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 172 K C 1.907 178.600 176.600 0.154 0.000 1.048 172 K CA 0.885 57.278 56.287 0.177 0.000 0.956 172 K CB -0.022 32.537 32.500 0.098 0.000 0.746 172 K HN 0.110 nan 8.250 nan 0.000 0.461 173 A N 1.210 124.073 122.820 0.072 0.000 1.970 173 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 173 A C 2.224 179.824 177.584 0.027 0.000 1.170 173 A CA 1.729 53.777 52.037 0.019 0.000 0.645 173 A CB -0.363 18.609 19.000 -0.047 0.000 0.816 173 A HN 0.377 nan 8.150 nan 0.000 0.447 174 S N -1.801 113.905 115.700 0.010 0.000 2.406 174 S HA -0.167 4.302 4.470 -0.000 0.000 0.228 174 S C 1.391 175.915 174.600 -0.125 0.000 1.020 174 S CA 0.823 58.967 58.200 -0.095 0.000 0.965 174 S CB -0.731 62.348 63.200 -0.202 0.000 0.798 174 S HN 0.697 nan 8.310 nan 0.000 0.488 175 W N 0.699 122.044 121.300 0.076 0.000 3.292 175 W HA 0.517 5.177 4.660 -0.000 0.000 0.263 175 W C 1.261 177.905 176.519 0.208 0.000 1.318 175 W CA -0.248 57.170 57.345 0.123 0.000 1.663 175 W CB 0.301 29.812 29.460 0.086 0.000 1.114 175 W HN 0.188 nan 8.180 nan 0.000 0.706 176 V N 0.318 120.407 119.914 0.292 0.000 3.392 176 V HA -0.042 4.078 4.120 -0.000 0.000 0.294 176 V C 1.860 177.989 176.094 0.058 0.000 1.561 176 V CA 0.130 62.519 62.300 0.148 0.000 1.056 176 V CB -0.013 31.875 31.823 0.109 0.000 0.882 176 V HN 0.126 nan 8.190 nan 0.000 0.440 177 K N 0.450 120.940 120.400 0.149 0.000 2.360 177 K HA -0.179 4.141 4.320 -0.000 0.000 0.201 177 K C 1.602 178.303 176.600 0.169 0.000 1.046 177 K CA 2.108 58.468 56.287 0.122 0.000 0.945 177 K CB -0.326 32.236 32.500 0.102 0.000 0.750 177 K HN 0.736 nan 8.250 nan 0.000 0.464 178 H N -0.058 119.058 119.070 0.077 0.000 2.575 178 H HA 0.179 4.735 4.556 -0.000 0.000 0.267 178 H C 1.313 176.695 175.328 0.090 0.000 0.966 178 H CA 0.080 56.177 56.048 0.082 0.000 1.165 178 H CB 0.070 29.872 29.762 0.067 0.000 1.433 178 H HN 0.235 nan 8.280 nan 0.000 0.544 179 L N 1.151 122.200 121.223 -0.290 0.000 2.731 179 L HA 0.172 4.512 4.340 -0.000 0.000 0.240 179 L C 2.318 179.249 176.870 0.101 0.000 1.120 179 L CA 0.093 54.840 54.840 -0.155 0.000 0.913 179 L CB 0.075 42.002 42.059 -0.219 0.000 1.213 179 L HN 0.120 nan 8.230 nan 0.000 0.515 180 I N -1.078 119.561 120.570 0.114 0.000 2.700 180 I HA -0.264 3.906 4.170 -0.000 0.000 0.261 180 I C 2.351 178.604 176.117 0.227 0.000 1.219 180 I CA 1.318 62.732 61.300 0.189 0.000 1.463 180 I CB -0.482 37.489 38.000 -0.048 0.000 1.092 180 I HN 0.272 nan 8.210 nan 0.000 0.452 181 K N 0.732 121.206 120.400 0.124 0.000 2.211 181 K HA -0.150 4.169 4.320 -0.000 0.000 0.204 181 K C 0.846 177.495 176.600 0.083 0.000 1.047 181 K CA 1.760 58.094 56.287 0.080 0.000 0.935 181 K CB -0.444 32.078 32.500 0.037 0.000 0.728 181 K HN 0.335 nan 8.250 nan 0.000 0.452 182 D N -0.053 120.380 120.400 0.055 0.000 2.339 182 D HA 0.099 4.738 4.640 -0.000 0.000 0.217 182 D C -0.360 175.920 176.300 -0.032 0.000 1.050 182 D CA 0.192 54.170 54.000 -0.037 0.000 0.856 182 D CB -0.038 40.662 40.800 -0.167 0.000 0.922 182 D HN 0.083 nan 8.370 nan 0.000 0.518 183 F N 0.471 120.472 119.950 0.085 0.000 2.375 183 F HA 0.110 4.637 4.527 -0.000 0.000 0.333 183 F C 1.988 177.917 175.800 0.215 0.000 1.104 183 F CA -0.415 57.697 58.000 0.186 0.000 1.149 183 F CB 1.133 40.216 39.000 0.137 0.000 1.190 183 F HN -0.045 nan 8.300 nan 0.000 0.533 184 H N 0.846 120.150 119.070 0.390 0.000 2.415 184 H HA 0.105 4.660 4.556 -0.000 0.000 0.297 184 H C -0.318 175.190 175.328 0.301 0.000 1.048 184 H CA 1.228 57.438 56.048 0.271 0.000 1.365 184 H CB 0.545 30.444 29.762 0.228 0.000 1.421 184 H HN 0.478 nan 8.280 nan 0.000 0.533 185 T N 2.455 117.331 114.554 0.537 0.000 2.916 185 T HA 0.457 4.807 4.350 -0.000 0.000 0.298 185 T C -0.289 174.612 174.700 0.334 0.000 1.031 185 T CA -0.636 61.745 62.100 0.467 0.000 0.993 185 T CB 2.191 71.476 68.868 0.695 0.000 1.045 185 T HN 0.354 nan 8.240 nan 0.000 0.454 186 I N -0.515 120.188 120.570 0.220 0.000 2.569 186 I HA 0.732 4.902 4.170 -0.000 0.000 0.296 186 I C -0.541 175.672 176.117 0.161 0.000 1.028 186 I CA -0.818 60.504 61.300 0.038 0.000 1.082 186 I CB 2.119 39.999 38.000 -0.200 0.000 1.264 186 I HN 0.351 nan 8.210 nan 0.000 0.429 187 K N 6.604 127.068 120.400 0.107 0.000 2.842 187 K HA 0.498 4.818 4.320 -0.000 0.000 0.176 187 K C -2.876 173.771 176.600 0.077 0.000 1.080 187 K CA -1.425 54.974 56.287 0.188 0.000 0.954 187 K CB 1.393 34.037 32.500 0.240 0.000 1.203 187 K HN 0.527 nan 8.250 nan 0.000 0.611 188 P HA 0.230 nan 4.420 nan 0.000 0.286 188 P C -0.879 176.445 177.300 0.040 0.000 1.292 188 P CA -0.589 62.517 63.100 0.010 0.000 0.842 188 P CB 0.964 32.643 31.700 -0.035 0.000 1.207 189 N N -0.560 118.156 118.700 0.026 0.000 2.476 189 N HA 0.195 4.934 4.740 -0.000 0.000 0.287 189 N C 1.275 176.819 175.510 0.057 0.000 1.262 189 N CA -0.679 52.392 53.050 0.035 0.000 0.980 189 N CB 0.156 38.661 38.487 0.030 0.000 1.163 189 N HN 0.300 nan 8.380 nan 0.000 0.592 190 R N -1.315 119.222 120.500 0.061 0.000 2.083 190 R HA -0.248 4.092 4.340 -0.000 0.000 0.237 190 R C 1.566 177.927 176.300 0.102 0.000 1.137 190 R CA 1.659 57.797 56.100 0.063 0.000 0.951 190 R CB -0.583 29.743 30.300 0.043 0.000 0.851 190 R HN 0.741 nan 8.270 nan 0.000 0.434 191 H N 0.509 119.577 119.070 -0.002 0.000 2.395 191 H HA 0.012 4.568 4.556 -0.000 0.000 0.299 191 H C 1.394 176.720 175.328 -0.003 0.000 1.070 191 H CA 1.791 57.835 56.048 -0.006 0.000 1.356 191 H CB 0.112 29.871 29.762 -0.003 0.000 1.401 191 H HN 0.364 nan 8.280 nan 0.000 0.524 192 E N -0.472 119.680 120.200 -0.081 0.000 2.208 192 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 192 E C 2.161 178.720 176.600 -0.068 0.000 0.988 192 E CA 0.676 56.995 56.400 -0.134 0.000 0.828 192 E CB 0.050 29.705 29.700 -0.075 0.000 0.763 192 E HN 0.532 nan 8.360 nan 0.000 0.478 193 A N 1.212 124.040 122.820 0.013 0.000 1.968 193 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 193 A C 1.833 179.452 177.584 0.059 0.000 1.169 193 A CA 0.945 53.061 52.037 0.132 0.000 0.638 193 A CB -0.177 18.933 19.000 0.184 0.000 0.812 193 A HN 0.121 nan 8.150 nan 0.000 0.446 194 E N -0.166 120.015 120.200 -0.031 0.000 2.150 194 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 194 E C 1.706 178.231 176.600 -0.123 0.000 0.985 194 E CA 0.945 57.285 56.400 -0.101 0.000 0.814 194 E CB -0.157 29.570 29.700 0.044 0.000 0.752 194 E HN 0.531 nan 8.360 nan 0.000 0.466 195 I N 0.778 121.284 120.570 -0.107 0.000 2.233 195 I HA -0.191 3.978 4.170 -0.000 0.000 0.243 195 I C 2.311 178.403 176.117 -0.042 0.000 1.093 195 I CA 1.197 62.435 61.300 -0.104 0.000 1.380 195 I CB -0.885 37.017 38.000 -0.164 0.000 1.067 195 I HN 0.155 nan 8.210 nan 0.000 0.413 196 L N 0.405 121.642 121.223 0.023 0.000 2.291 196 L HA -0.053 4.286 4.340 -0.000 0.000 0.214 196 L C 2.566 179.641 176.870 0.341 0.000 1.120 196 L CA 0.856 55.785 54.840 0.148 0.000 0.799 196 L CB -0.539 41.548 42.059 0.046 0.000 0.925 196 L HN 0.158 nan 8.230 nan 0.000 0.446 197 A N -0.566 122.305 122.820 0.086 0.000 1.956 197 A HA 0.334 4.654 4.320 -0.000 0.000 0.212 197 A C 1.814 179.079 177.584 -0.532 0.000 1.188 197 A CA 0.916 52.723 52.037 -0.383 0.000 0.675 197 A CB -0.133 18.183 19.000 -1.139 0.000 0.845 197 A HN 0.427 nan 8.150 nan 0.000 0.455 198 G N -1.756 106.832 108.800 -0.353 0.000 2.131 198 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.223 198 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.223 198 G C -0.016 174.875 174.900 -0.015 0.000 0.990 198 G CA 0.239 45.249 45.100 -0.150 0.000 0.671 198 G HN 1.514 nan 8.290 nan 0.000 0.521 199 F N -2.410 117.478 119.950 -0.104 0.000 2.654 199 F HA 0.763 5.290 4.527 -0.000 0.000 0.308 199 F C -3.020 172.743 175.800 -0.062 0.000 1.108 199 F CA -3.242 54.701 58.000 -0.095 0.000 0.957 199 F CB 0.447 39.365 39.000 -0.137 0.000 1.309 199 F HN -0.059 nan 8.300 nan 0.000 0.446 200 P HA 0.329 nan 4.420 nan 0.000 0.271 200 P C -0.713 176.664 177.300 0.128 0.000 1.226 200 P CA 0.235 63.396 63.100 0.102 0.000 0.765 200 P CB 0.668 32.407 31.700 0.066 0.000 0.835 201 I N 2.604 123.205 120.570 0.052 0.000 2.330 201 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 201 I C 1.304 177.419 176.117 -0.004 0.000 1.025 201 I CA 0.117 61.431 61.300 0.023 0.000 1.197 201 I CB 1.366 39.346 38.000 -0.034 0.000 1.358 201 I HN 0.338 nan 8.210 nan 0.000 0.467 202 T N 3.035 117.581 114.554 -0.013 0.000 2.999 202 T HA 0.134 4.483 4.350 -0.000 0.000 0.247 202 T C 0.144 174.821 174.700 -0.039 0.000 1.012 202 T CA 0.505 62.591 62.100 -0.024 0.000 1.048 202 T CB 0.156 69.013 68.868 -0.019 0.000 1.020 202 T HN 0.775 nan 8.240 nan 0.000 0.478 203 D N -1.238 119.127 120.400 -0.060 0.000 2.781 203 D HA 0.392 5.032 4.640 -0.000 0.000 0.295 203 D C 0.942 177.160 176.300 -0.135 0.000 1.143 203 D CA -0.458 53.496 54.000 -0.077 0.000 1.076 203 D CB 0.272 41.033 40.800 -0.064 0.000 1.444 203 D HN -0.233 nan 8.370 nan 0.000 0.567 204 T N -0.995 113.470 114.554 -0.149 0.000 2.720 204 T HA -0.151 4.198 4.350 -0.000 0.000 0.268 204 T C 1.038 175.560 174.700 -0.296 0.000 1.037 204 T CA 1.753 63.706 62.100 -0.245 0.000 1.144 204 T CB -0.458 68.257 68.868 -0.255 0.000 0.864 204 T HN 0.444 nan 8.240 nan 0.000 0.444 205 D N 0.778 121.049 120.400 -0.215 0.000 2.219 205 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 205 D C 1.833 178.042 176.300 -0.151 0.000 0.970 205 D CA 0.730 54.624 54.000 -0.177 0.000 0.851 205 D CB -0.159 40.561 40.800 -0.133 0.000 0.943 205 D HN 0.322 nan 8.370 nan 0.000 0.488 206 D N -0.596 119.721 120.400 -0.138 0.000 2.249 206 D HA -0.011 4.628 4.640 -0.000 0.000 0.205 206 D C 2.160 178.401 176.300 -0.098 0.000 0.962 206 D CA 0.155 54.118 54.000 -0.063 0.000 0.860 206 D CB 0.148 40.943 40.800 -0.008 0.000 0.955 206 D HN 0.291 nan 8.370 nan 0.000 0.505 207 L N 0.492 121.531 121.223 -0.306 0.000 2.156 207 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 207 L C 2.353 178.875 176.870 -0.579 0.000 1.095 207 L CA 0.515 54.978 54.840 -0.627 0.000 0.770 207 L CB -0.043 41.310 42.059 -1.178 0.000 0.914 207 L HN -0.034 nan 8.230 nan 0.000 0.439 208 I N -0.544 119.854 120.570 -0.287 0.000 2.406 208 I HA -0.237 3.933 4.170 -0.000 0.000 0.249 208 I C 2.527 178.660 176.117 0.026 0.000 1.122 208 I CA 1.003 62.322 61.300 0.032 0.000 1.431 208 I CB -0.122 37.892 38.000 0.023 0.000 1.087 208 I HN 0.163 nan 8.210 nan 0.000 0.424 209 K N 1.249 121.637 120.400 -0.021 0.000 2.155 209 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 209 K C 2.169 178.846 176.600 0.128 0.000 1.052 209 K CA 1.135 57.431 56.287 0.014 0.000 0.948 209 K CB 0.023 32.470 32.500 -0.088 0.000 0.728 209 K HN 0.264 nan 8.250 nan 0.000 0.448 210 A N 0.816 123.681 122.820 0.075 0.000 1.854 210 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 210 A C 2.109 179.387 177.584 -0.510 0.000 1.192 210 A CA 1.984 53.881 52.037 -0.234 0.000 0.611 210 A CB -0.813 17.995 19.000 -0.320 0.000 0.832 210 A HN 0.486 nan 8.150 nan 0.000 0.442 211 S N 0.450 116.089 115.700 -0.102 0.000 2.382 211 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 211 S C 1.674 176.349 174.600 0.125 0.000 1.027 211 S CA 1.314 59.614 58.200 0.166 0.000 0.991 211 S CB -0.654 62.796 63.200 0.416 0.000 0.823 211 S HN 0.565 nan 8.310 nan 0.000 0.469 212 N N 0.581 119.333 118.700 0.086 0.000 2.244 212 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 212 N C 1.431 176.989 175.510 0.081 0.000 1.016 212 N CA 1.216 54.317 53.050 0.086 0.000 0.866 212 N CB -0.460 38.073 38.487 0.076 0.000 0.980 212 N HN 0.625 nan 8.380 nan 0.000 0.430 213 Y N 0.883 121.142 120.300 -0.069 0.000 2.200 213 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 213 Y C 1.787 177.718 175.900 0.051 0.000 1.137 213 Y CA 1.276 59.346 58.100 -0.052 0.000 1.163 213 Y CB -0.485 37.907 38.460 -0.114 0.000 0.988 213 Y HN -0.160 nan 8.280 nan 0.000 0.518 214 F N 0.060 119.990 119.950 -0.034 0.000 2.134 214 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 214 F C 2.240 177.988 175.800 -0.087 0.000 1.097 214 F CA 1.095 59.036 58.000 -0.098 0.000 1.264 214 F CB -1.313 37.707 39.000 0.033 0.000 1.001 214 F HN 0.058 nan 8.300 nan 0.000 0.479 215 L N -0.592 120.724 121.223 0.154 0.000 2.141 215 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 215 L C 2.711 179.595 176.870 0.023 0.000 1.094 215 L CA 1.240 56.128 54.840 0.079 0.000 0.763 215 L CB -1.368 40.735 42.059 0.073 0.000 0.908 215 L HN 0.238 nan 8.230 nan 0.000 0.437 216 G N 0.177 108.969 108.800 -0.013 0.000 2.432 216 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 216 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 216 G C 1.587 176.448 174.900 -0.066 0.000 1.135 216 G CA 0.372 45.450 45.100 -0.037 0.000 0.767 216 G HN 0.269 nan 8.290 nan 0.000 0.550 217 L N -0.223 120.930 121.223 -0.116 0.000 2.376 217 L HA 0.225 4.565 4.340 -0.000 0.000 0.219 217 L C 2.132 178.991 176.870 -0.018 0.000 1.133 217 L CA 0.780 55.565 54.840 -0.092 0.000 0.816 217 L CB 0.065 42.046 42.059 -0.130 0.000 0.933 217 L HN 0.423 nan 8.230 nan 0.000 0.449 218 G N -0.226 108.575 108.800 0.002 0.000 2.273 218 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.162 218 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.162 218 G C 0.174 175.097 174.900 0.037 0.000 1.006 218 G CA -0.644 44.468 45.100 0.020 0.000 0.704 218 G HN 0.144 nan 8.290 nan 0.000 0.487 219 I N 1.877 122.478 120.570 0.051 0.000 2.471 219 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 219 I C 1.624 177.746 176.117 0.008 0.000 1.079 219 I CA -0.558 60.780 61.300 0.062 0.000 1.398 219 I CB 1.059 39.115 38.000 0.094 0.000 1.403 219 I HN -0.110 nan 8.210 nan 0.000 0.530 220 K N 4.576 124.923 120.400 -0.088 0.000 2.044 220 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 220 K C 0.327 176.851 176.600 -0.127 0.000 1.049 220 K CA 1.258 57.443 56.287 -0.170 0.000 0.945 220 K CB -0.131 32.129 32.500 -0.401 0.000 0.724 220 K HN 0.370 nan 8.250 nan 0.000 0.440 221 K N 0.377 120.705 120.400 -0.120 0.000 2.324 221 K HA 0.405 4.724 4.320 -0.000 0.000 0.253 221 K C -1.216 175.400 176.600 0.026 0.000 0.932 221 K CA -0.443 55.836 56.287 -0.014 0.000 0.799 221 K CB 2.584 35.214 32.500 0.217 0.000 1.154 221 K HN -0.270 nan 8.250 nan 0.000 0.425 222 V N 4.043 123.871 119.914 -0.143 0.000 2.577 222 V HA 0.530 4.650 4.120 -0.000 0.000 0.303 222 V C -1.375 174.585 176.094 -0.224 0.000 1.042 222 V CA -0.799 61.497 62.300 -0.007 0.000 0.872 222 V CB 0.986 32.931 31.823 0.202 0.000 0.998 222 V HN 0.567 nan 8.190 nan 0.000 0.423 223 F N 4.995 125.109 119.950 0.273 0.000 2.499 223 F HA 0.646 5.172 4.527 -0.000 0.000 0.333 223 F C -0.078 175.864 175.800 0.236 0.000 1.138 223 F CA -0.508 57.669 58.000 0.295 0.000 0.945 223 F CB 1.673 40.884 39.000 0.351 0.000 1.181 223 F HN 0.238 nan 8.300 nan 0.000 0.435 224 I N 2.344 123.162 120.570 0.414 0.000 2.355 224 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 224 I C 0.127 176.350 176.117 0.177 0.000 0.999 224 I CA -0.614 60.854 61.300 0.280 0.000 1.163 224 I CB 1.742 39.912 38.000 0.284 0.000 1.316 224 I HN 0.506 nan 8.210 nan 0.000 0.454 225 S N 6.332 122.061 115.700 0.047 0.000 2.531 225 S HA 0.355 4.825 4.470 -0.000 0.000 0.279 225 S C 0.666 175.275 174.600 0.015 0.000 1.305 225 S CA -0.351 57.818 58.200 -0.052 0.000 1.058 225 S CB 0.454 63.579 63.200 -0.125 0.000 0.899 225 S HN 0.588 nan 8.310 nan 0.000 0.493 226 L N 3.153 124.390 121.223 0.023 0.000 2.728 226 L HA 0.317 4.657 4.340 -0.000 0.000 0.238 226 L C -0.284 176.602 176.870 0.027 0.000 1.143 226 L CA -0.271 54.595 54.840 0.043 0.000 0.937 226 L CB -0.387 41.721 42.059 0.081 0.000 1.225 226 L HN 0.606 nan 8.230 nan 0.000 0.507 227 D N 1.694 122.098 120.400 0.007 0.000 3.205 227 D HA -0.230 4.410 4.640 -0.000 0.000 0.227 227 D C 1.106 177.415 176.300 0.015 0.000 1.171 227 D CA 0.913 54.916 54.000 0.006 0.000 0.929 227 D CB -0.357 40.449 40.800 0.009 0.000 0.900 227 D HN 0.530 nan 8.370 nan 0.000 0.404 228 A N 1.445 124.276 122.820 0.018 0.000 3.775 228 A HA -0.284 4.036 4.320 -0.000 0.000 0.237 228 A C 1.317 178.926 177.584 0.042 0.000 0.836 228 A CA 1.241 53.293 52.037 0.025 0.000 1.637 228 A CB -1.237 nan 19.000 nan 0.000 0.938 228 A HN 0.513 nan 8.150 nan 0.000 0.721 229 D N 0.456 120.886 120.400 0.049 0.000 2.328 229 D HA 0.399 5.039 4.640 -0.000 0.000 0.226 229 D C 1.218 177.580 176.300 0.103 0.000 1.066 229 D CA 1.914 55.956 54.000 0.070 0.000 0.861 229 D CB 0.110 40.949 40.800 0.064 0.000 0.912 229 D HN 1.637 nan 8.370 nan 0.000 0.521 230 G N 0.648 109.507 108.800 0.100 0.000 2.512 230 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.210 230 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.210 230 G C -0.761 174.207 174.900 0.114 0.000 1.295 230 G CA -0.695 44.486 45.100 0.135 0.000 0.934 230 G HN 0.106 nan 8.290 nan 0.000 0.554 231 I N -0.017 120.656 120.570 0.171 0.000 2.608 231 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 231 I C -0.615 175.702 176.117 0.332 0.000 1.049 231 I CA -0.642 60.770 61.300 0.187 0.000 1.063 231 I CB 1.671 39.761 38.000 0.150 0.000 1.248 231 I HN 0.602 nan 8.210 nan 0.000 0.424 232 F N 6.922 126.992 119.950 0.200 0.000 2.450 232 F HA 0.642 5.169 4.527 -0.000 0.000 0.332 232 F C -0.815 175.127 175.800 0.237 0.000 1.093 232 F CA -0.420 57.681 58.000 0.168 0.000 1.003 232 F CB 1.180 40.249 39.000 0.115 0.000 1.151 232 F HN 0.391 nan 8.300 nan 0.000 0.474 233 Y N 2.516 122.421 120.300 -0.659 0.000 2.609 233 Y HA 0.603 5.153 4.550 -0.000 0.000 0.342 233 Y C -1.551 173.954 175.900 -0.658 0.000 1.058 233 Y CA -1.494 56.282 58.100 -0.539 0.000 1.055 233 Y CB 1.462 39.733 38.460 -0.315 0.000 1.292 233 Y HN 0.583 nan 8.280 nan 0.000 0.476 234 N N 1.599 120.137 118.700 -0.270 0.000 2.747 234 N HA 0.084 4.824 4.740 -0.000 0.000 0.262 234 N C -0.976 174.492 175.510 -0.071 0.000 1.261 234 N CA -0.122 52.842 53.050 -0.144 0.000 0.809 234 N CB 1.377 39.859 38.487 -0.008 0.000 1.450 234 N HN 0.953 nan 8.380 nan 0.000 0.560 235 D N 1.619 122.019 120.400 0.001 0.000 2.234 235 D HA 0.116 4.755 4.640 -0.000 0.000 0.205 235 D C 1.425 177.734 176.300 0.015 0.000 0.962 235 D CA 1.795 55.806 54.000 0.018 0.000 0.855 235 D CB 0.386 41.223 40.800 0.062 0.000 0.951 235 D HN 0.895 nan 8.370 nan 0.000 0.500 236 G N -0.861 107.951 108.800 0.020 0.000 2.259 236 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 236 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 236 G C 1.108 176.025 174.900 0.028 0.000 1.001 236 G CA 0.419 45.535 45.100 0.025 0.000 0.627 236 G HN 0.293 nan 8.290 nan 0.000 0.501 237 V N -0.052 119.880 119.914 0.030 0.000 3.090 237 V HA 0.497 4.617 4.120 -0.000 0.000 0.237 237 V C 1.192 177.308 176.094 0.037 0.000 1.209 237 V CA 1.470 63.789 62.300 0.032 0.000 1.209 237 V CB 1.108 32.950 31.823 0.032 0.000 0.971 237 V HN 0.612 nan 8.190 nan 0.000 0.477 238 S N -0.575 115.157 115.700 0.053 0.000 2.473 238 S HA 0.603 5.073 4.470 -0.000 0.000 0.307 238 S C -1.051 173.573 174.600 0.040 0.000 1.094 238 S CA -0.477 57.771 58.200 0.079 0.000 1.070 238 S CB 1.297 64.583 63.200 0.143 0.000 1.019 238 S HN 0.443 nan 8.310 nan 0.000 0.480 239 C N 3.922 123.156 119.300 -0.109 0.000 2.698 239 C HA 0.997 5.457 4.460 -0.000 0.000 0.309 239 C C 0.302 174.842 174.990 -0.750 0.000 1.186 239 C CA 0.568 59.327 59.018 -0.433 0.000 1.474 239 C CB 0.566 28.214 27.740 -0.153 0.000 2.020 239 C HN 1.170 nan 8.230 nan 0.000 0.474 240 G N 3.234 111.146 108.800 -1.480 0.000 2.490 240 G HA2 0.592 4.552 3.960 -0.000 0.000 0.308 240 G HA3 0.592 4.552 3.960 -0.000 0.000 0.308 240 G C -2.122 172.229 174.900 -0.914 0.000 1.286 240 G CA -0.456 43.884 45.100 -1.267 0.000 0.825 240 G HN 0.846 nan 8.290 nan 0.000 0.479 241 K N 0.227 120.399 120.400 -0.380 0.000 2.615 241 K HA 0.566 4.886 4.320 -0.000 0.000 0.249 241 K C -1.536 175.137 176.600 0.120 0.000 0.977 241 K CA -0.615 55.703 56.287 0.052 0.000 0.833 241 K CB 1.356 34.025 32.500 0.281 0.000 1.208 241 K HN 0.412 nan 8.250 nan 0.000 0.443 242 I N 4.189 124.893 120.570 0.222 0.000 2.355 242 I HA 0.332 4.501 4.170 -0.000 0.000 0.288 242 I C -0.361 175.914 176.117 0.264 0.000 0.999 242 I CA -0.733 60.696 61.300 0.216 0.000 1.163 242 I CB 1.696 39.782 38.000 0.144 0.000 1.316 242 I HN 0.417 nan 8.210 nan 0.000 0.454 243 K N 5.183 125.750 120.400 0.278 0.000 2.259 243 K HA 0.833 5.153 4.320 -0.000 0.000 0.249 243 K C -0.864 175.915 176.600 0.298 0.000 0.942 243 K CA -0.451 55.990 56.287 0.257 0.000 0.816 243 K CB 2.194 34.797 32.500 0.171 0.000 1.155 243 K HN 0.698 nan 8.250 nan 0.000 0.428 244 A N 1.369 124.313 122.820 0.206 0.000 2.261 244 A HA 0.773 5.092 4.320 -0.000 0.000 0.323 244 A C -0.364 177.205 177.584 -0.024 0.000 1.107 244 A CA -0.124 51.924 52.037 0.018 0.000 0.883 244 A CB 1.222 20.201 19.000 -0.034 0.000 1.251 244 A HN 0.874 nan 8.150 nan 0.000 0.502 245 T N -1.275 113.216 114.554 -0.105 0.000 3.233 245 T HA 0.702 5.052 4.350 -0.000 0.000 0.324 245 T C -0.127 174.517 174.700 -0.093 0.000 0.992 245 T CA 1.263 63.322 62.100 -0.070 0.000 1.414 245 T CB -0.230 68.610 68.868 -0.046 0.000 0.935 245 T HN 1.683 nan 8.240 nan 0.000 0.544 246 E N 0.541 120.693 120.200 -0.080 0.000 3.661 246 E HA 0.792 5.142 4.350 -0.000 0.000 0.209 246 E C 0.512 177.078 176.600 -0.057 0.000 1.288 246 E CA 0.366 56.719 56.400 -0.078 0.000 1.349 246 E CB -0.735 28.899 29.700 -0.111 0.000 2.591 246 E HN 1.867 nan 8.360 nan 0.000 0.980 247 V N 1.064 120.941 119.914 -0.061 0.000 2.599 247 V HA 0.516 4.636 4.120 -0.000 0.000 0.300 247 V C 0.288 176.363 176.094 -0.032 0.000 1.034 247 V CA 1.520 63.793 62.300 -0.045 0.000 1.115 247 V CB -0.294 31.500 31.823 -0.049 0.000 0.934 247 V HN 1.412 nan 8.190 nan 0.000 0.485 248 D N 2.674 123.059 120.400 -0.026 0.000 2.474 248 D HA 0.771 5.411 4.640 -0.000 0.000 0.234 248 D C -0.843 175.445 176.300 -0.019 0.000 1.323 248 D CA 0.608 54.597 54.000 -0.018 0.000 0.915 248 D CB 0.429 41.220 40.800 -0.015 0.000 1.487 248 D HN 1.906 nan 8.370 nan 0.000 0.524 249 V N -1.038 118.865 119.914 -0.019 0.000 3.271 249 V HA 0.986 5.105 4.120 -0.000 0.000 0.305 249 V C 1.326 177.410 176.094 -0.018 0.000 1.303 249 V CA -0.304 61.984 62.300 -0.020 0.000 1.038 249 V CB 0.368 32.177 31.823 -0.023 0.000 1.197 249 V HN 1.146 nan 8.190 nan 0.000 0.478 250 K N 0.875 121.262 120.400 -0.021 0.000 2.401 250 K HA 0.500 4.820 4.320 -0.000 0.000 0.267 250 K C 0.683 177.273 176.600 -0.017 0.000 1.140 250 K CA 1.686 57.960 56.287 -0.022 0.000 1.199 250 K CB -2.101 30.382 32.500 -0.028 0.000 0.822 250 K HN 2.873 nan 8.250 nan 0.000 0.488 251 N N -1.212 117.480 118.700 -0.014 0.000 2.385 251 N HA 0.196 4.936 4.740 -0.000 0.000 0.290 251 N C 0.735 176.243 175.510 -0.004 0.000 1.440 251 N CA 0.934 53.979 53.050 -0.008 0.000 0.633 251 N CB -1.952 36.531 38.487 -0.007 0.000 0.927 251 N HN 2.200 nan 8.380 nan 0.000 0.496 252 V N 0.347 120.260 119.914 -0.002 0.000 3.636 252 V HA 0.368 4.488 4.120 -0.000 0.000 0.279 252 V C 1.526 177.623 176.094 0.006 0.000 1.263 252 V CA 1.659 63.959 62.300 0.001 0.000 1.182 252 V CB -0.781 31.042 31.823 0.000 0.000 0.955 252 V HN 1.529 nan 8.190 nan 0.000 0.443 253 T N -2.396 112.163 114.554 0.007 0.000 2.882 253 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 253 T C 1.075 175.784 174.700 0.015 0.000 0.992 253 T CA 0.262 62.369 62.100 0.012 0.000 1.076 253 T CB 1.390 70.267 68.868 0.014 0.000 0.961 253 T HN 1.776 nan 8.240 nan 0.000 0.490 254 G N 1.022 109.832 108.800 0.017 0.000 2.176 254 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.232 254 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.232 254 G C 1.064 175.975 174.900 0.019 0.000 0.986 254 G CA 0.214 45.323 45.100 0.016 0.000 0.643 254 G HN 1.322 nan 8.290 nan 0.000 0.522 255 A N 0.453 123.287 122.820 0.024 0.000 1.929 255 A HA 0.399 4.719 4.320 -0.000 0.000 0.216 255 A C 2.706 180.332 177.584 0.071 0.000 1.176 255 A CA 2.189 54.248 52.037 0.038 0.000 0.628 255 A CB -0.870 18.147 19.000 0.029 0.000 0.816 255 A HN 1.558 nan 8.150 nan 0.000 0.444 256 G N -0.252 108.582 108.800 0.056 0.000 2.443 256 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 256 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 256 G C 0.981 175.943 174.900 0.102 0.000 1.131 256 G CA 1.182 46.331 45.100 0.082 0.000 0.775 256 G HN 0.464 nan 8.290 nan 0.000 0.547 257 D N 0.647 121.080 120.400 0.055 0.000 2.149 257 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 257 D C 2.754 179.060 176.300 0.011 0.000 0.972 257 D CA 0.958 54.972 54.000 0.023 0.000 0.835 257 D CB -0.182 40.614 40.800 -0.005 0.000 0.966 257 D HN 0.235 nan 8.370 nan 0.000 0.476 258 S N -0.204 115.510 115.700 0.023 0.000 2.428 258 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 258 S C 1.568 176.165 174.600 -0.006 0.000 1.014 258 S CA 0.080 58.276 58.200 -0.006 0.000 0.957 258 S CB -0.163 63.033 63.200 -0.007 0.000 0.784 258 S HN 0.220 nan 8.310 nan 0.000 0.499 259 F N 2.356 122.265 119.950 -0.069 0.000 2.163 259 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 259 F C 2.078 177.803 175.800 -0.124 0.000 1.094 259 F CA 0.865 58.811 58.000 -0.089 0.000 1.290 259 F CB -0.346 38.615 39.000 -0.064 0.000 1.017 259 F HN -0.054 nan 8.300 nan 0.000 0.483 260 V N 0.406 120.324 119.914 0.007 0.000 2.407 260 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 260 V C 2.667 178.671 176.094 -0.149 0.000 1.055 260 V CA 1.662 63.923 62.300 -0.064 0.000 1.049 260 V CB -1.642 30.200 31.823 0.030 0.000 0.662 260 V HN 0.450 nan 8.190 nan 0.000 0.455 261 A N 0.615 123.366 122.820 -0.116 0.000 1.930 261 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 261 A C 2.343 179.867 177.584 -0.101 0.000 1.175 261 A CA 1.729 53.711 52.037 -0.091 0.000 0.627 261 A CB -0.928 18.030 19.000 -0.068 0.000 0.815 261 A HN 0.537 nan 8.150 nan 0.000 0.443 262 G N -0.859 107.826 108.800 -0.192 0.000 2.623 262 G HA2 0.080 4.039 3.960 -0.000 0.000 0.214 262 G HA3 0.080 4.039 3.960 -0.000 0.000 0.214 262 G C 1.426 176.128 174.900 -0.330 0.000 1.138 262 G CA 0.539 45.564 45.100 -0.126 0.000 0.794 262 G HN 0.409 nan 8.290 nan 0.000 0.535 263 L N 0.533 121.402 121.223 -0.589 0.000 2.109 263 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 263 L C 3.071 179.460 176.870 -0.802 0.000 1.086 263 L CA 0.958 55.265 54.840 -0.889 0.000 0.760 263 L CB -0.420 41.112 42.059 -0.878 0.000 0.910 263 L HN 0.305 nan 8.230 nan 0.000 0.437 264 G N -1.080 107.484 108.800 -0.394 0.000 2.408 264 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 264 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 264 G C 1.470 176.283 174.900 -0.145 0.000 1.150 264 G CA 0.573 45.549 45.100 -0.206 0.000 0.776 264 G HN 0.329 nan 8.290 nan 0.000 0.542 265 Y N 1.633 121.790 120.300 -0.239 0.000 2.153 265 Y HA 0.057 4.607 4.550 -0.000 0.000 0.289 265 Y C 2.792 178.500 175.900 -0.320 0.000 1.127 265 Y CA 1.645 59.601 58.100 -0.241 0.000 1.131 265 Y CB -0.451 37.864 38.460 -0.242 0.000 0.995 265 Y HN 0.118 nan 8.280 nan 0.000 0.505 266 G N -0.600 108.059 108.800 -0.235 0.000 2.462 266 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 266 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 266 G C 0.328 175.100 174.900 -0.215 0.000 1.121 266 G CA 0.387 45.311 45.100 -0.294 0.000 0.758 266 G HN 0.269 nan 8.290 nan 0.000 0.559 273 I N 1.347 121.879 120.570 -0.064 0.000 2.143 273 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 273 I C 1.673 177.585 176.117 -0.341 0.000 1.068 273 I CA 2.042 63.263 61.300 -0.131 0.000 1.326 273 I CB 0.065 38.002 38.000 -0.106 0.000 1.028 273 I HN 0.538 nan 8.210 nan 0.000 0.412 274 E N -0.192 119.791 120.200 -0.361 0.000 2.153 274 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 274 E C 1.637 178.049 176.600 -0.314 0.000 0.988 274 E CA 1.402 57.559 56.400 -0.405 0.000 0.811 274 E CB -0.244 29.323 29.700 -0.222 0.000 0.746 274 E HN 0.631 nan 8.360 nan 0.000 0.466 275 D N 0.334 120.600 120.400 -0.223 0.000 2.271 275 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 275 D C 1.989 178.207 176.300 -0.138 0.000 0.967 275 D CA 0.517 54.410 54.000 -0.177 0.000 0.867 275 D CB 0.222 40.955 40.800 -0.112 0.000 0.960 275 D HN 0.214 nan 8.370 nan 0.000 0.509 276 I N 0.987 121.462 120.570 -0.159 0.000 2.202 276 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 276 I C 2.481 178.467 176.117 -0.219 0.000 1.091 276 I CA 0.622 61.811 61.300 -0.186 0.000 1.368 276 I CB -0.174 37.681 38.000 -0.242 0.000 1.058 276 I HN -0.153 nan 8.210 nan 0.000 0.410 277 V N 1.021 120.820 119.914 -0.192 0.000 2.332 277 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 277 V C 2.413 178.464 176.094 -0.072 0.000 1.055 277 V CA 1.847 64.106 62.300 -0.068 0.000 1.038 277 V CB -0.782 31.021 31.823 -0.033 0.000 0.651 277 V HN 0.390 nan 8.190 nan 0.000 0.450 278 K N -0.803 119.448 120.400 -0.248 0.000 2.025 278 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 278 K C 2.108 178.652 176.600 -0.093 0.000 1.049 278 K CA 1.695 57.716 56.287 -0.443 0.000 0.933 278 K CB -0.325 31.712 32.500 -0.772 0.000 0.714 278 K HN 0.418 nan 8.250 nan 0.000 0.438 279 F N 1.907 121.753 119.950 -0.172 0.000 2.102 279 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 279 F C 1.213 176.920 175.800 -0.155 0.000 1.105 279 F CA 0.754 58.678 58.000 -0.126 0.000 1.239 279 F CB -0.333 38.582 39.000 -0.141 0.000 0.991 279 F HN -0.066 nan 8.300 nan 0.000 0.474 285 N N 2.183 120.896 118.700 0.022 0.000 2.364 285 N HA 0.117 4.857 4.740 -0.000 0.000 0.183 285 N C 1.291 176.784 175.510 -0.028 0.000 1.022 285 N CA 0.904 53.952 53.050 -0.003 0.000 0.883 285 N CB -0.217 38.264 38.487 -0.009 0.000 0.965 285 N HN 0.402 nan 8.380 nan 0.000 0.438 286 I N 0.611 121.157 120.570 -0.040 0.000 2.188 286 I HA -0.127 4.043 4.170 -0.000 0.000 0.237 286 I C 1.782 177.880 176.117 -0.031 0.000 1.073 286 I CA 1.096 62.368 61.300 -0.047 0.000 1.359 286 I CB -1.399 36.560 38.000 -0.069 0.000 1.083 286 I HN 0.078 nan 8.210 nan 0.000 0.412 287 T N 1.977 116.515 114.554 -0.026 0.000 2.721 287 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 287 T C 2.017 176.713 174.700 -0.008 0.000 1.038 287 T CA 1.471 63.563 62.100 -0.014 0.000 1.145 287 T CB -0.403 68.460 68.868 -0.008 0.000 0.858 287 T HN 0.208 nan 8.240 nan 0.000 0.459 288 I N 0.521 121.087 120.570 -0.007 0.000 2.142 288 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 288 I C 2.799 178.909 176.117 -0.012 0.000 1.078 288 I CA 1.179 62.475 61.300 -0.006 0.000 1.343 288 I CB -0.444 37.554 38.000 -0.004 0.000 1.046 288 I HN 0.238 nan 8.210 nan 0.000 0.405 289 S N -0.332 115.357 115.700 -0.017 0.000 2.361 289 S HA -0.200 4.270 4.470 -0.000 0.000 0.214 289 S C 1.339 175.927 174.600 -0.020 0.000 1.034 289 S CA 1.300 59.487 58.200 -0.021 0.000 1.025 289 S CB -0.748 62.436 63.200 -0.027 0.000 0.996 289 S HN 0.578 nan 8.310 nan 0.000 0.422 290 H N 0.498 119.556 119.070 -0.019 0.000 2.955 290 H HA 0.602 5.158 4.556 -0.000 0.000 0.290 290 H C 1.156 176.478 175.328 -0.011 0.000 1.047 290 H CA 0.777 56.815 56.048 -0.016 0.000 1.484 290 H CB -0.671 29.082 29.762 -0.015 0.000 1.501 290 H HN 0.689 nan 8.280 nan 0.000 0.521 291 E N 2.376 122.568 120.200 -0.013 0.000 1.993 291 E HA 0.283 4.633 4.350 -0.000 0.000 0.198 291 E C 1.535 178.137 176.600 0.004 0.000 0.999 291 E CA 2.711 59.106 56.400 -0.009 0.000 0.850 291 E CB -1.435 28.252 29.700 -0.022 0.000 0.796 291 E HN 2.355 nan 8.360 nan 0.000 0.482 295 H N 3.783 122.875 119.070 0.037 0.000 2.759 295 H HA 0.890 5.446 4.556 -0.000 0.000 0.354 295 H C -2.574 172.781 175.328 0.044 0.000 1.074 295 H CA -1.033 55.035 56.048 0.034 0.000 1.226 295 H CB 1.611 31.396 29.762 0.038 0.000 1.648 295 H HN 0.805 nan 8.280 nan 0.000 0.529 296 P HA 0.182 nan 4.420 nan 0.000 0.209 296 P C -0.361 176.959 177.300 0.034 0.000 1.158 296 P CA 1.239 64.356 63.100 0.028 0.000 0.899 296 P CB 0.717 32.422 31.700 0.009 0.000 0.756 300 L N 1.151 122.383 121.223 0.015 0.000 2.021 300 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 300 L C 2.041 178.937 176.870 0.043 0.000 1.074 300 L CA 3.466 58.328 54.840 0.038 0.000 0.760 300 L CB -0.369 41.733 42.059 0.072 0.000 0.889 300 L HN 0.910 nan 8.230 nan 0.000 0.433 301 D N -2.632 117.786 120.400 0.030 0.000 2.194 301 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 301 D C 1.643 177.945 176.300 0.004 0.000 0.964 301 D CA 1.569 55.586 54.000 0.027 0.000 0.846 301 D CB -0.435 40.380 40.800 0.025 0.000 0.962 301 D HN 0.435 nan 8.370 nan 0.000 0.490 302 T N 0.799 115.343 114.554 -0.018 0.000 2.821 302 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 302 T C 2.237 176.894 174.700 -0.071 0.000 1.046 302 T CA 0.979 63.056 62.100 -0.038 0.000 1.139 302 T CB -0.114 68.729 68.868 -0.041 0.000 0.871 302 T HN 0.055 nan 8.240 nan 0.000 0.454 303 V N 1.160 121.005 119.914 -0.115 0.000 2.488 303 V HA 0.054 4.174 4.120 -0.000 0.000 0.246 303 V C 2.337 178.342 176.094 -0.148 0.000 1.046 303 V CA 1.080 63.239 62.300 -0.236 0.000 1.053 303 V CB -0.566 30.956 31.823 -0.502 0.000 0.679 303 V HN 0.419 nan 8.190 nan 0.000 0.458 304 L N -0.020 121.194 121.223 -0.015 0.000 2.395 304 L HA 0.015 4.355 4.340 -0.000 0.000 0.218 304 L C 2.541 179.438 176.870 0.045 0.000 1.130 304 L CA 0.983 55.868 54.840 0.074 0.000 0.826 304 L CB -0.519 41.613 42.059 0.121 0.000 0.941 304 L HN 0.351 nan 8.230 nan 0.000 0.451 305 A N 0.449 123.275 122.820 0.010 0.000 1.878 305 A HA -0.179 4.141 4.320 -0.000 0.000 0.213 305 A C 2.323 179.904 177.584 -0.006 0.000 1.192 305 A CA 1.450 53.490 52.037 0.005 0.000 0.619 305 A CB -0.212 18.785 19.000 -0.006 0.000 0.837 305 A HN 0.274 nan 8.150 nan 0.000 0.446 306 K N -0.444 119.939 120.400 -0.028 0.000 2.155 306 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 306 K C 1.780 178.364 176.600 -0.026 0.000 1.052 306 K CA 1.133 57.393 56.287 -0.044 0.000 0.948 306 K CB -0.346 32.113 32.500 -0.067 0.000 0.728 306 K HN 0.245 nan 8.250 nan 0.000 0.448 307 L N 1.989 123.228 121.223 0.026 0.000 2.021 307 L HA -0.257 4.082 4.340 -0.000 0.000 0.215 307 L C 1.767 178.751 176.870 0.191 0.000 1.074 307 L CA 2.033 56.968 54.840 0.158 0.000 0.760 307 L CB -0.488 41.677 42.059 0.176 0.000 0.889 307 L HN 0.321 nan 8.230 nan 0.000 0.433 308 E N -0.300 119.969 120.200 0.113 0.000 2.072 308 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 308 E C 1.413 178.018 176.600 0.008 0.000 0.985 308 E CA 1.338 57.795 56.400 0.096 0.000 0.801 308 E CB -0.224 29.517 29.700 0.067 0.000 0.750 308 E HN 0.528 nan 8.360 nan 0.000 0.452 309 K N 1.592 121.965 120.400 -0.046 0.000 3.192 309 K HA 0.135 4.455 4.320 -0.000 0.000 0.269 309 K C -0.374 176.104 176.600 -0.203 0.000 1.270 309 K CA 0.198 56.426 56.287 -0.098 0.000 1.249 309 K CB -0.265 32.192 32.500 -0.071 0.000 1.528 309 K HN -0.019 nan 8.250 nan 0.000 0.360 310 T N 0.349 114.695 114.554 -0.347 0.000 2.916 310 T HA 0.279 4.629 4.350 -0.000 0.000 0.298 310 T C -0.224 174.030 174.700 -0.743 0.000 1.031 310 T CA -0.508 61.200 62.100 -0.655 0.000 0.993 310 T CB 1.722 69.911 68.868 -1.131 0.000 1.045 310 T HN 0.233 nan 8.240 nan 0.000 0.454 311 T N 3.177 117.421 114.554 -0.517 0.000 2.855 311 T HA 0.146 4.496 4.350 -0.000 0.000 0.290 311 T C -0.368 174.189 174.700 -0.239 0.000 0.941 311 T CA -0.270 61.658 62.100 -0.286 0.000 1.030 311 T CB -0.413 68.367 68.868 -0.146 0.000 0.935 311 T HN 0.455 nan 8.240 nan 0.000 0.564 312 W N 2.659 123.974 121.300 0.025 0.000 2.416 312 W HA 0.296 4.956 4.660 -0.000 0.000 0.318 312 W C 0.595 177.135 176.519 0.035 0.000 1.150 312 W CA -0.934 56.432 57.345 0.034 0.000 1.392 312 W CB 0.326 29.807 29.460 0.035 0.000 1.311 312 W HN 0.529 nan 8.180 nan 0.000 0.436 313 E N 3.175 123.543 120.200 0.281 0.000 1.998 313 E HA 0.081 4.431 4.350 -0.000 0.000 0.257 313 E C -0.275 176.427 176.600 0.170 0.000 1.038 313 E CA -0.201 56.306 56.400 0.177 0.000 0.869 313 E CB 0.445 30.223 29.700 0.130 0.000 1.135 313 E HN 0.449 nan 8.360 nan 0.000 0.430 314 E N 2.413 122.697 120.200 0.141 0.000 2.259 314 E HA 0.189 4.539 4.350 -0.000 0.000 0.281 314 E C -0.417 176.192 176.600 0.015 0.000 1.027 314 E CA -0.099 56.349 56.400 0.080 0.000 0.838 314 E CB 1.232 30.969 29.700 0.061 0.000 1.066 314 E HN 0.342 nan 8.360 nan 0.000 0.401 315 E N 1.439 121.597 120.200 -0.070 0.000 2.241 315 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 315 E C -0.678 175.596 176.600 -0.544 0.000 0.882 315 E CA -0.594 55.685 56.400 -0.203 0.000 0.769 315 E CB 1.668 31.309 29.700 -0.098 0.000 1.185 315 E HN 0.375 nan 8.360 nan 0.000 0.415 316 K N 2.459 122.584 120.400 -0.458 0.000 2.182 316 K HA 0.575 4.895 4.320 -0.000 0.000 0.262 316 K C -1.405 174.921 176.600 -0.457 0.000 0.957 316 K CA -0.473 55.523 56.287 -0.485 0.000 0.842 316 K CB 0.824 33.215 32.500 -0.181 0.000 1.099 316 K HN 0.359 nan 8.250 nan 0.000 0.438 317 Y N -0.654 119.609 120.300 -0.062 0.000 2.598 317 Y HA 0.674 5.224 4.550 -0.000 0.000 0.340 317 Y C 0.640 176.523 175.900 -0.028 0.000 1.038 317 Y CA -0.970 57.112 58.100 -0.030 0.000 1.100 317 Y CB 1.774 40.228 38.460 -0.011 0.000 1.281 317 Y HN 0.763 nan 8.280 nan 0.000 0.488 318 D N -0.306 120.198 120.400 0.175 0.000 2.671 318 D HA 0.838 5.477 4.640 -0.000 0.000 0.232 318 D C -0.891 175.456 176.300 0.079 0.000 1.114 318 D CA -0.232 53.824 54.000 0.093 0.000 0.858 318 D CB 1.320 42.159 40.800 0.064 0.000 1.544 318 D HN 0.859 nan 8.370 nan 0.000 0.471 319 L N 0.000 121.257 121.223 0.057 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.865 54.840 0.043 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502