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 1nve_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPTKISILGR ESIIADFGLW RNYVAKDLIS DCSSTTYVLV TDTNIGSIYT DATA SEQUENCE PSFEEAFRKR AAEITPSPRL LIYNRPPGEV SKSRQTKADI EDWMLSQNPP DATA SEQUENCE CGRDTVVIAL GGGVIGDLTG FVASTYMRGV RYVQVPTTLL AMVDSSIGGK DATA SEQUENCE TAIDTPLGKN LIGAIWQPTK IYIDLEFLET LPVREFINGM AEVIKTAAIS DATA SEQUENCE SEEEFTALEE NAETILKAVR REVTPGEHRF EGTEEILKAR ILASARHKAY DATA SEQUENCE VVSADEREGG LRNLLNWGHS IGHAIEAILT PQILHGECVA IGMVKEAELA DATA SEQUENCE RHLGILKGVA VSRIVKCLAA YGLPTSLKDA RIRKLTAGKH CSVDQLMFNM DATA SEQUENCE ALXXXXXXXX KKIVLLSAIG TPYETRASVV ANEDIRVVLA P 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.516 175.510 0.009 0.000 1.280 3 N CA 0.000 53.066 53.050 0.028 0.000 0.885 3 N CB 0.000 38.503 38.487 0.026 0.000 1.341 4 P HA 0.245 nan 4.420 nan 0.000 0.287 4 P C -0.865 176.411 177.300 -0.040 0.000 1.294 4 P CA -0.039 63.017 63.100 -0.072 0.000 0.776 4 P CB 0.741 32.345 31.700 -0.160 0.000 0.889 5 T N 4.011 118.541 114.554 -0.041 0.000 2.897 5 T HA 0.253 4.603 4.350 -0.000 0.000 0.294 5 T C 0.212 174.893 174.700 -0.031 0.000 1.004 5 T CA -0.216 61.868 62.100 -0.026 0.000 1.106 5 T CB 0.678 69.531 68.868 -0.025 0.000 0.949 5 T HN 0.273 nan 8.240 nan 0.000 0.520 6 K N 2.820 123.209 120.400 -0.018 0.000 2.376 6 K HA 0.602 4.922 4.320 -0.000 0.000 0.257 6 K C -0.857 175.731 176.600 -0.020 0.000 0.939 6 K CA -0.572 55.705 56.287 -0.018 0.000 0.809 6 K CB 1.901 34.400 32.500 -0.001 0.000 1.121 6 K HN 0.486 nan 8.250 nan 0.000 0.425 7 I N 1.154 121.706 120.570 -0.028 0.000 2.509 7 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 7 I C -0.175 175.924 176.117 -0.031 0.000 1.020 7 I CA -0.791 60.494 61.300 -0.025 0.000 1.088 7 I CB 2.258 40.242 38.000 -0.025 0.000 1.267 7 I HN 0.449 nan 8.210 nan 0.000 0.430 8 S N 5.499 121.186 115.700 -0.021 0.000 2.617 8 S HA 0.675 5.145 4.470 -0.000 0.000 0.283 8 S C -0.368 174.214 174.600 -0.029 0.000 1.189 8 S CA -0.481 57.703 58.200 -0.027 0.000 1.036 8 S CB 1.315 64.504 63.200 -0.017 0.000 1.014 8 S HN 0.341 nan 8.310 nan 0.000 0.522 9 I N 2.262 122.805 120.570 -0.045 0.000 2.478 9 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 9 I C -0.752 175.331 176.117 -0.057 0.000 1.042 9 I CA -0.630 60.639 61.300 -0.052 0.000 1.067 9 I CB 1.403 39.360 38.000 -0.072 0.000 1.233 9 I HN 0.600 nan 8.210 nan 0.000 0.431 10 L N 6.863 128.055 121.223 -0.052 0.000 3.632 10 L HA -0.221 4.119 4.340 -0.000 0.000 0.510 10 L C 1.056 177.900 176.870 -0.044 0.000 1.299 10 L CA 0.692 55.500 54.840 -0.054 0.000 0.829 10 L CB -1.671 40.349 42.059 -0.065 0.000 1.559 10 L HN 1.138 nan 8.230 nan 0.000 0.857 11 G N 0.707 109.488 108.800 -0.031 0.000 2.283 11 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 11 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 11 G C 0.307 175.191 174.900 -0.026 0.000 1.029 11 G CA 0.965 46.051 45.100 -0.023 0.000 0.840 11 G HN 1.008 nan 8.290 nan 0.000 0.505 12 R N -1.637 118.843 120.500 -0.032 0.000 2.664 12 R HA 0.565 4.905 4.340 -0.000 0.000 0.266 12 R C -0.634 175.643 176.300 -0.039 0.000 1.046 12 R CA -0.983 55.097 56.100 -0.034 0.000 0.885 12 R CB 0.983 31.257 30.300 -0.043 0.000 1.254 12 R HN 0.130 nan 8.270 nan 0.000 0.465 13 E N 0.521 120.702 120.200 -0.032 0.000 2.442 13 E HA 0.018 4.368 4.350 -0.000 0.000 0.262 13 E C -0.215 176.348 176.600 -0.061 0.000 1.004 13 E CA 0.977 57.357 56.400 -0.034 0.000 0.928 13 E CB 1.016 30.707 29.700 -0.016 0.000 0.937 13 E HN 0.632 nan 8.360 nan 0.000 0.446 14 S N 2.453 118.106 115.700 -0.079 0.000 2.501 14 S HA 0.126 4.596 4.470 -0.000 0.000 0.250 14 S C -0.237 174.264 174.600 -0.164 0.000 0.959 14 S CA -0.370 57.754 58.200 -0.127 0.000 1.250 14 S CB 0.362 63.486 63.200 -0.126 0.000 0.933 14 S HN 0.402 nan 8.310 nan 0.000 0.420 15 I N 4.177 124.676 120.570 -0.118 0.000 2.359 15 I HA 0.471 4.641 4.170 -0.000 0.000 0.294 15 I C -1.010 175.056 176.117 -0.086 0.000 0.987 15 I CA -0.725 60.504 61.300 -0.118 0.000 1.225 15 I CB 1.588 39.538 38.000 -0.083 0.000 1.366 15 I HN 0.238 nan 8.210 nan 0.000 0.466 16 I N 5.625 126.145 120.570 -0.083 0.000 2.439 16 I HA 0.578 4.747 4.170 -0.000 0.000 0.285 16 I C -0.062 176.034 176.117 -0.034 0.000 1.021 16 I CA -0.658 60.620 61.300 -0.037 0.000 1.091 16 I CB 1.365 39.393 38.000 0.046 0.000 1.242 16 I HN 0.559 nan 8.210 nan 0.000 0.439 17 A N 4.465 127.241 122.820 -0.073 0.000 2.356 17 A HA 0.876 5.196 4.320 -0.000 0.000 0.310 17 A C -1.007 176.503 177.584 -0.123 0.000 1.075 17 A CA -0.236 51.746 52.037 -0.091 0.000 0.746 17 A CB 1.972 20.916 19.000 -0.093 0.000 1.221 17 A HN 0.728 nan 8.150 nan 0.000 0.443 18 D N -0.060 120.243 120.400 -0.162 0.000 2.926 18 D HA 0.352 4.992 4.640 -0.000 0.000 0.282 18 D C -1.654 174.535 176.300 -0.184 0.000 1.201 18 D CA -0.402 53.516 54.000 -0.137 0.000 0.735 18 D CB 0.424 41.179 40.800 -0.075 0.000 1.257 18 D HN 0.300 nan 8.370 nan 0.000 0.428 19 F N 1.201 121.116 119.950 -0.058 0.000 2.424 19 F HA 0.488 5.015 4.527 -0.000 0.000 0.356 19 F C 1.752 177.510 175.800 -0.071 0.000 1.110 19 F CA 1.134 59.094 58.000 -0.066 0.000 1.161 19 F CB 1.549 40.505 39.000 -0.073 0.000 1.115 19 F HN 0.613 nan 8.300 nan 0.000 0.507 20 G N 2.815 111.657 108.800 0.070 0.000 2.157 20 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.239 20 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.239 20 G C 1.031 175.972 174.900 0.067 0.000 0.982 20 G CA 0.172 45.307 45.100 0.059 0.000 0.650 20 G HN 0.659 nan 8.290 nan 0.000 0.527 21 L N -0.835 120.411 121.223 0.038 0.000 1.990 21 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 21 L C 2.691 179.670 176.870 0.182 0.000 1.072 21 L CA 2.452 57.341 54.840 0.082 0.000 0.755 21 L CB -0.396 41.688 42.059 0.041 0.000 0.889 21 L HN 0.586 nan 8.230 nan 0.000 0.432 22 W N 1.296 122.567 121.300 -0.048 0.000 2.338 22 W HA -0.291 4.369 4.660 -0.000 0.000 0.304 22 W C 2.736 179.335 176.519 0.133 0.000 1.212 22 W CA 1.829 59.188 57.345 0.023 0.000 1.264 22 W CB -0.134 29.231 29.460 -0.158 0.000 1.142 22 W HN 0.149 nan 8.180 nan 0.000 0.512 23 R N 0.833 121.438 120.500 0.174 0.000 2.096 23 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 23 R C 0.295 176.616 176.300 0.033 0.000 1.127 23 R CA 1.982 58.147 56.100 0.108 0.000 0.968 23 R CB -0.385 30.001 30.300 0.143 0.000 0.861 23 R HN 0.355 nan 8.270 nan 0.000 0.440 24 N N -2.885 115.850 118.700 0.060 0.000 2.785 24 N HA 0.037 4.777 4.740 -0.000 0.000 0.224 24 N C -1.160 174.426 175.510 0.128 0.000 1.448 24 N CA -0.371 52.704 53.050 0.042 0.000 0.748 24 N CB 0.698 39.211 38.487 0.043 0.000 1.385 24 N HN 0.134 nan 8.380 nan 0.000 0.538 25 Y N 0.045 120.300 120.300 -0.076 0.000 2.599 25 Y HA 0.020 4.570 4.550 -0.000 0.000 0.308 25 Y C 0.840 176.664 175.900 -0.128 0.000 0.938 25 Y CA 0.318 58.377 58.100 -0.067 0.000 0.927 25 Y CB -0.150 38.302 38.460 -0.013 0.000 1.397 25 Y HN -0.005 nan 8.280 nan 0.000 0.559 26 V N 1.860 121.800 119.914 0.043 0.000 2.255 26 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 26 V C 2.632 178.643 176.094 -0.139 0.000 1.051 26 V CA 2.549 64.721 62.300 -0.213 0.000 1.018 26 V CB -1.590 30.097 31.823 -0.228 0.000 0.641 26 V HN 0.528 nan 8.190 nan 0.000 0.445 27 A N 0.183 122.936 122.820 -0.112 0.000 1.873 27 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 27 A C 2.378 179.741 177.584 -0.369 0.000 1.193 27 A CA 2.525 54.372 52.037 -0.317 0.000 0.629 27 A CB -0.668 17.945 19.000 -0.645 0.000 0.826 27 A HN 0.521 nan 8.150 nan 0.000 0.447 28 K N -0.358 119.836 120.400 -0.343 0.000 2.032 28 K HA -0.276 4.044 4.320 -0.000 0.000 0.209 28 K C 1.766 178.202 176.600 -0.273 0.000 1.048 28 K CA 2.297 58.392 56.287 -0.320 0.000 0.927 28 K CB -0.451 31.867 32.500 -0.303 0.000 0.712 28 K HN 0.439 nan 8.250 nan 0.000 0.441 29 D N 0.415 120.636 120.400 -0.298 0.000 2.104 29 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 29 D C 2.197 178.502 176.300 0.008 0.000 0.994 29 D CA 1.345 55.239 54.000 -0.176 0.000 0.830 29 D CB -0.017 40.697 40.800 -0.143 0.000 0.959 29 D HN 0.230 nan 8.370 nan 0.000 0.452 30 L N 0.183 121.430 121.223 0.040 0.000 1.970 30 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 30 L C 2.628 179.571 176.870 0.121 0.000 1.071 30 L CA 1.043 55.984 54.840 0.169 0.000 0.751 30 L CB -0.533 41.631 42.059 0.175 0.000 0.889 30 L HN 0.189 nan 8.230 nan 0.000 0.432 31 I N -0.959 119.543 120.570 -0.114 0.000 2.335 31 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 31 I C 2.772 178.887 176.117 -0.002 0.000 1.129 31 I CA 1.332 62.580 61.300 -0.087 0.000 1.402 31 I CB -0.263 37.543 38.000 -0.324 0.000 1.069 31 I HN 0.296 nan 8.210 nan 0.000 0.424 32 S N 0.775 116.454 115.700 -0.035 0.000 2.327 32 S HA -0.146 4.324 4.470 -0.000 0.000 0.213 32 S C 1.501 176.119 174.600 0.030 0.000 1.032 32 S CA 1.464 59.652 58.200 -0.021 0.000 0.960 32 S CB -0.102 63.059 63.200 -0.064 0.000 0.900 32 S HN 0.339 nan 8.310 nan 0.000 0.469 33 D N -0.459 119.972 120.400 0.053 0.000 2.348 33 D HA 0.209 4.849 4.640 -0.000 0.000 0.211 33 D C -0.002 176.363 176.300 0.107 0.000 0.998 33 D CA 0.363 54.408 54.000 0.075 0.000 0.873 33 D CB 0.178 41.028 40.800 0.084 0.000 0.925 33 D HN 0.267 nan 8.370 nan 0.000 0.524 34 C N 0.797 120.193 119.300 0.160 0.000 2.975 34 C HA 0.352 4.812 4.460 -0.000 0.000 0.234 34 C C 0.419 175.552 174.990 0.239 0.000 1.666 34 C CA -1.111 58.028 59.018 0.202 0.000 1.534 34 C CB -1.138 26.777 27.740 0.292 0.000 2.642 34 C HN 0.113 nan 8.230 nan 0.000 0.516 35 S N 1.829 117.625 115.700 0.161 0.000 2.575 35 S HA 0.319 4.789 4.470 -0.000 0.000 0.295 35 S C 0.119 174.781 174.600 0.103 0.000 1.267 35 S CA 0.965 59.257 58.200 0.154 0.000 1.074 35 S CB 0.223 63.475 63.200 0.088 0.000 0.829 35 S HN 0.826 nan 8.310 nan 0.000 0.497 36 S N 2.184 117.951 115.700 0.112 0.000 2.611 36 S HA 0.506 4.976 4.470 -0.000 0.000 0.268 36 S C 0.623 175.251 174.600 0.047 0.000 1.156 36 S CA 0.011 58.180 58.200 -0.053 0.000 0.817 36 S CB 0.876 63.844 63.200 -0.385 0.000 1.122 36 S HN 0.907 nan 8.310 nan 0.000 0.466 37 T N -0.718 113.840 114.554 0.007 0.000 3.037 37 T HA 0.323 4.673 4.350 -0.000 0.000 0.251 37 T C 0.448 175.209 174.700 0.102 0.000 1.079 37 T CA 0.342 62.494 62.100 0.086 0.000 1.067 37 T CB -0.097 68.800 68.868 0.050 0.000 0.948 37 T HN 0.527 nan 8.240 nan 0.000 0.496 38 T N 1.579 116.107 114.554 -0.044 0.000 2.881 38 T HA 0.580 4.930 4.350 -0.000 0.000 0.290 38 T C -1.936 172.631 174.700 -0.221 0.000 1.000 38 T CA -0.511 61.573 62.100 -0.027 0.000 0.978 38 T CB 1.364 70.203 68.868 -0.048 0.000 0.997 38 T HN 0.192 nan 8.240 nan 0.000 0.443 39 Y N 1.250 121.614 120.300 0.107 0.000 2.338 39 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 39 Y C -0.270 175.681 175.900 0.084 0.000 0.968 39 Y CA -1.023 57.158 58.100 0.134 0.000 1.123 39 Y CB 1.561 40.154 38.460 0.223 0.000 1.165 39 Y HN 0.321 nan 8.280 nan 0.000 0.452 40 V N 5.660 125.701 119.914 0.212 0.000 2.328 40 V HA 0.288 4.408 4.120 -0.000 0.000 0.278 40 V C -0.687 175.563 176.094 0.260 0.000 1.021 40 V CA -0.694 61.747 62.300 0.234 0.000 0.838 40 V CB 1.287 33.212 31.823 0.171 0.000 0.999 40 V HN 0.507 nan 8.190 nan 0.000 0.447 41 L N 7.685 129.071 121.223 0.272 0.000 2.275 41 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 41 L C -0.407 176.569 176.870 0.177 0.000 1.046 41 L CA 0.193 55.171 54.840 0.229 0.000 0.805 41 L CB 1.561 43.768 42.059 0.247 0.000 1.193 41 L HN 0.393 nan 8.230 nan 0.000 0.426 42 V N 5.102 125.091 119.914 0.126 0.000 2.495 42 V HA 0.824 4.943 4.120 -0.000 0.000 0.298 42 V C 0.077 176.199 176.094 0.047 0.000 1.031 42 V CA -0.180 62.170 62.300 0.083 0.000 0.871 42 V CB 1.599 33.445 31.823 0.038 0.000 0.988 42 V HN 0.982 nan 8.190 nan 0.000 0.432 43 T N 2.359 116.938 114.554 0.041 0.000 2.661 43 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 43 T C -2.121 172.582 174.700 0.004 0.000 1.441 43 T CA -0.385 61.714 62.100 -0.001 0.000 0.999 43 T CB 1.851 70.712 68.868 -0.012 0.000 1.650 43 T HN 0.911 nan 8.240 nan 0.000 0.489 44 D N -0.803 119.590 120.400 -0.012 0.000 2.392 44 D HA 0.412 5.052 4.640 -0.000 0.000 0.246 44 D C 1.526 177.818 176.300 -0.013 0.000 1.013 44 D CA 0.197 54.189 54.000 -0.013 0.000 0.993 44 D CB 0.649 41.442 40.800 -0.012 0.000 1.219 44 D HN 0.589 nan 8.370 nan 0.000 0.538 45 T N -1.595 112.946 114.554 -0.023 0.000 2.803 45 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 45 T C 1.230 175.928 174.700 -0.002 0.000 1.052 45 T CA 1.108 63.196 62.100 -0.019 0.000 1.136 45 T CB -0.487 68.363 68.868 -0.030 0.000 0.864 45 T HN 0.298 nan 8.240 nan 0.000 0.467 46 N N 1.937 120.639 118.700 0.003 0.000 2.022 46 N HA 0.065 4.804 4.740 -0.000 0.000 0.194 46 N C 1.999 177.527 175.510 0.030 0.000 1.057 46 N CA 1.527 54.585 53.050 0.013 0.000 0.849 46 N CB -0.667 37.831 38.487 0.018 0.000 1.044 46 N HN 0.417 nan 8.380 nan 0.000 0.424 47 I N 0.763 121.361 120.570 0.048 0.000 2.113 47 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 47 I C 2.433 178.635 176.117 0.142 0.000 1.064 47 I CA 1.674 63.041 61.300 0.111 0.000 1.320 47 I CB -0.913 37.099 38.000 0.021 0.000 1.028 47 I HN 0.204 nan 8.210 nan 0.000 0.406 48 G N 0.679 109.527 108.800 0.080 0.000 2.418 48 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 48 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 48 G C 1.762 176.720 174.900 0.096 0.000 1.158 48 G CA 1.074 46.236 45.100 0.104 0.000 0.771 48 G HN 0.529 nan 8.290 nan 0.000 0.545 49 S N 0.207 115.932 115.700 0.042 0.000 2.469 49 S HA 0.032 4.502 4.470 -0.000 0.000 0.238 49 S C 2.162 176.758 174.600 -0.008 0.000 0.998 49 S CA 1.042 59.254 58.200 0.020 0.000 0.957 49 S CB -0.221 62.979 63.200 0.000 0.000 0.764 49 S HN 0.401 nan 8.310 nan 0.000 0.514 50 I N -1.423 119.110 120.570 -0.062 0.000 2.927 50 I HA 0.116 4.286 4.170 -0.000 0.000 0.268 50 I C 1.527 177.470 176.117 -0.291 0.000 1.153 50 I CA 0.737 61.880 61.300 -0.261 0.000 1.459 50 I CB 0.026 37.721 38.000 -0.509 0.000 1.149 50 I HN 0.216 nan 8.210 nan 0.000 0.443 51 Y N -0.201 120.216 120.300 0.195 0.000 2.444 51 Y HA 0.115 4.665 4.550 -0.000 0.000 0.252 51 Y C 2.481 178.686 175.900 0.508 0.000 1.091 51 Y CA 0.197 58.501 58.100 0.339 0.000 1.276 51 Y CB -0.392 38.206 38.460 0.230 0.000 1.170 51 Y HN -0.061 nan 8.280 nan 0.000 0.517 52 T N 1.102 115.936 114.554 0.468 0.000 2.821 52 T HA -0.070 4.279 4.350 -0.000 0.000 0.267 52 T C -0.693 174.233 174.700 0.378 0.000 1.046 52 T CA 1.196 63.568 62.100 0.453 0.000 1.139 52 T CB -1.012 68.025 68.868 0.282 0.000 0.871 52 T HN 0.163 nan 8.240 nan 0.000 0.454 53 P HA -0.129 nan 4.420 nan 0.000 0.214 53 P C 2.066 179.482 177.300 0.193 0.000 1.163 53 P CA 1.588 64.801 63.100 0.189 0.000 0.883 53 P CB -0.236 31.544 31.700 0.134 0.000 0.788 54 S N -1.260 114.586 115.700 0.243 0.000 2.359 54 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 54 S C 1.978 176.659 174.600 0.134 0.000 1.035 54 S CA 1.108 59.422 58.200 0.192 0.000 1.018 54 S CB -1.871 61.483 63.200 0.257 0.000 0.876 54 S HN 0.006 nan 8.310 nan 0.000 0.448 55 F N 2.870 122.845 119.950 0.042 0.000 2.134 55 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 55 F C 2.403 178.187 175.800 -0.027 0.000 1.097 55 F CA 1.740 59.635 58.000 -0.175 0.000 1.264 55 F CB -0.505 38.335 39.000 -0.266 0.000 1.001 55 F HN 0.256 nan 8.300 nan 0.000 0.479 56 E N -0.282 119.986 120.200 0.114 0.000 2.097 56 E HA -0.295 4.054 4.350 -0.000 0.000 0.196 56 E C 2.151 178.738 176.600 -0.023 0.000 1.000 56 E CA 1.620 58.042 56.400 0.037 0.000 0.804 56 E CB -0.336 29.419 29.700 0.092 0.000 0.740 56 E HN 0.583 nan 8.360 nan 0.000 0.454 57 E N 0.307 120.494 120.200 -0.021 0.000 2.046 57 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 57 E C 2.056 178.592 176.600 -0.107 0.000 0.982 57 E CA 0.769 57.148 56.400 -0.036 0.000 0.800 57 E CB -0.027 29.668 29.700 -0.009 0.000 0.756 57 E HN 0.208 nan 8.360 nan 0.000 0.449 58 A N 0.214 122.921 122.820 -0.189 0.000 2.019 58 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 58 A C 1.879 179.228 177.584 -0.391 0.000 1.164 58 A CA 0.903 52.769 52.037 -0.285 0.000 0.644 58 A CB -0.634 18.159 19.000 -0.345 0.000 0.805 58 A HN 0.466 nan 8.150 nan 0.000 0.449 59 F N 0.072 119.651 119.950 -0.617 0.000 2.187 59 F HA -0.029 4.498 4.527 -0.000 0.000 0.295 59 F C 2.412 178.018 175.800 -0.323 0.000 1.091 59 F CA 1.455 59.101 58.000 -0.590 0.000 1.308 59 F CB -0.058 38.544 39.000 -0.662 0.000 1.030 59 F HN 0.152 nan 8.300 nan 0.000 0.487 60 R N 2.195 122.727 120.500 0.054 0.000 2.105 60 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 60 R C 2.055 178.306 176.300 -0.082 0.000 1.135 60 R CA 2.219 58.341 56.100 0.036 0.000 0.967 60 R CB -0.799 29.520 30.300 0.032 0.000 0.861 60 R HN 0.510 nan 8.270 nan 0.000 0.442 61 K N -0.553 119.770 120.400 -0.129 0.000 2.288 61 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 61 K C 1.614 178.100 176.600 -0.190 0.000 1.048 61 K CA 0.773 56.978 56.287 -0.137 0.000 0.956 61 K CB 0.000 32.424 32.500 -0.127 0.000 0.746 61 K HN -0.020 nan 8.250 nan 0.000 0.461 62 R N 0.278 120.598 120.500 -0.299 0.000 2.206 62 R HA 0.198 4.538 4.340 -0.000 0.000 0.198 62 R C 2.191 178.271 176.300 -0.368 0.000 0.986 62 R CA 1.001 56.887 56.100 -0.357 0.000 1.029 62 R CB -0.303 29.701 30.300 -0.493 0.000 0.966 62 R HN 0.339 nan 8.270 nan 0.000 0.487 63 A N 1.112 123.691 122.820 -0.402 0.000 2.014 63 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 63 A C 2.230 179.737 177.584 -0.129 0.000 1.163 63 A CA 1.339 53.207 52.037 -0.281 0.000 0.652 63 A CB -0.279 18.627 19.000 -0.156 0.000 0.808 63 A HN 0.252 nan 8.150 nan 0.000 0.449 64 A N 1.150 123.903 122.820 -0.111 0.000 1.930 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 64 A C 1.650 179.193 177.584 -0.068 0.000 1.175 64 A CA 1.324 53.320 52.037 -0.067 0.000 0.627 64 A CB -0.598 18.367 19.000 -0.059 0.000 0.815 64 A HN 0.741 nan 8.150 nan 0.000 0.443 65 E N -0.394 119.751 120.200 -0.092 0.000 2.357 65 E HA 0.306 4.656 4.350 -0.000 0.000 0.194 65 E C -0.242 176.318 176.600 -0.068 0.000 1.177 65 E CA 0.009 56.363 56.400 -0.077 0.000 0.998 65 E CB -0.483 29.164 29.700 -0.089 0.000 1.106 65 E HN 0.592 nan 8.360 nan 0.000 0.470 66 I N 0.557 121.092 120.570 -0.059 0.000 2.913 66 I HA 0.234 4.404 4.170 -0.000 0.000 0.302 66 I C -0.850 175.256 176.117 -0.019 0.000 1.246 66 I CA -1.079 60.196 61.300 -0.040 0.000 1.010 66 I CB 2.727 40.697 38.000 -0.049 0.000 1.259 66 I HN 0.023 nan 8.210 nan 0.000 0.434 67 T N 1.631 116.181 114.554 -0.007 0.000 2.937 67 T HA 0.657 5.007 4.350 -0.000 0.000 0.297 67 T C -2.177 172.530 174.700 0.011 0.000 0.991 67 T CA -1.112 60.989 62.100 0.003 0.000 0.990 67 T CB 1.426 70.293 68.868 -0.001 0.000 0.991 67 T HN 0.443 nan 8.240 nan 0.000 0.440 68 P HA 0.446 nan 4.420 nan 0.000 0.276 68 P C -0.492 176.829 177.300 0.035 0.000 1.261 68 P CA -0.590 62.525 63.100 0.025 0.000 0.800 68 P CB 0.777 32.495 31.700 0.030 0.000 1.066 69 S N 1.567 117.291 115.700 0.041 0.000 2.505 69 S HA 0.280 4.750 4.470 -0.000 0.000 0.276 69 S C -1.973 172.696 174.600 0.115 0.000 1.274 69 S CA -0.500 57.735 58.200 0.058 0.000 1.053 69 S CB -0.249 62.983 63.200 0.053 0.000 0.919 69 S HN 0.388 nan 8.310 nan 0.000 0.490 70 P HA 0.224 nan 4.420 nan 0.000 0.272 70 P C -0.326 177.198 177.300 0.374 0.000 1.230 70 P CA -0.531 62.746 63.100 0.294 0.000 0.788 70 P CB 0.489 32.442 31.700 0.422 0.000 0.949 71 R N 1.243 121.937 120.500 0.323 0.000 2.668 71 R HA 0.743 5.083 4.340 -0.000 0.000 0.279 71 R C -1.217 175.136 176.300 0.089 0.000 0.976 71 R CA -1.054 55.163 56.100 0.196 0.000 0.978 71 R CB 0.656 31.014 30.300 0.098 0.000 1.133 71 R HN 0.254 nan 8.270 nan 0.000 0.484 72 L N 3.256 124.377 121.223 -0.171 0.000 2.319 72 L HA 0.442 4.782 4.340 -0.000 0.000 0.281 72 L C -1.535 175.298 176.870 -0.061 0.000 1.005 72 L CA -0.664 53.956 54.840 -0.367 0.000 0.828 72 L CB 1.437 42.928 42.059 -0.946 0.000 1.227 72 L HN 0.669 nan 8.230 nan 0.000 0.415 73 L N 6.009 127.280 121.223 0.080 0.000 2.307 73 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 73 L C -0.548 176.574 176.870 0.420 0.000 1.023 73 L CA -0.643 54.345 54.840 0.246 0.000 0.810 73 L CB 1.748 43.899 42.059 0.153 0.000 1.231 73 L HN 0.467 nan 8.230 nan 0.000 0.423 74 I N 3.025 123.839 120.570 0.407 0.000 2.377 74 I HA 0.280 4.450 4.170 -0.000 0.000 0.293 74 I C -0.918 175.218 176.117 0.032 0.000 0.987 74 I CA -0.536 60.910 61.300 0.244 0.000 1.185 74 I CB 1.664 39.750 38.000 0.144 0.000 1.341 74 I HN 0.494 nan 8.210 nan 0.000 0.455 75 Y N 5.849 125.973 120.300 -0.293 0.000 2.326 75 Y HA 0.396 4.945 4.550 -0.000 0.000 0.329 75 Y C -0.686 175.024 175.900 -0.317 0.000 0.973 75 Y CA -0.722 56.993 58.100 -0.641 0.000 1.162 75 Y CB 1.328 39.171 38.460 -1.028 0.000 1.147 75 Y HN 0.550 nan 8.280 nan 0.000 0.456 76 N N 4.338 122.710 118.700 -0.547 0.000 2.437 76 N HA 0.668 5.407 4.740 -0.000 0.000 0.259 76 N C -0.427 174.886 175.510 -0.328 0.000 0.983 76 N CA -0.497 52.379 53.050 -0.290 0.000 0.937 76 N CB 0.998 39.354 38.487 -0.219 0.000 1.122 76 N HN 0.768 nan 8.380 nan 0.000 0.499 77 R N 2.374 122.830 120.500 -0.072 0.000 2.598 77 R HA 0.588 4.928 4.340 -0.000 0.000 0.279 77 R C -2.723 173.562 176.300 -0.025 0.000 0.984 77 R CA -1.888 54.214 56.100 0.003 0.000 0.999 77 R CB -0.350 30.024 30.300 0.123 0.000 1.114 77 R HN 0.424 nan 8.270 nan 0.000 0.493 78 P HA 0.211 nan 4.420 nan 0.000 0.271 78 P C -2.604 174.691 177.300 -0.008 0.000 1.218 78 P CA -1.243 61.845 63.100 -0.020 0.000 0.780 78 P CB 0.404 32.094 31.700 -0.016 0.000 0.901 79 P HA 0.331 nan 4.420 nan 0.000 0.272 79 P C 0.223 177.522 177.300 -0.002 0.000 1.240 79 P CA 0.822 63.919 63.100 -0.005 0.000 0.791 79 P CB 0.099 31.798 31.700 -0.003 0.000 0.978 80 G N 0.505 109.303 108.800 -0.003 0.000 2.587 80 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.686 80 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.686 80 G C 0.515 175.412 174.900 -0.005 0.000 1.236 80 G CA -0.165 44.933 45.100 -0.002 0.000 0.820 80 G HN 0.446 nan 8.290 nan 0.000 0.645 81 E N -0.293 119.902 120.200 -0.007 0.000 2.267 81 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 81 E C 2.481 179.076 176.600 -0.008 0.000 0.998 81 E CA 2.061 58.454 56.400 -0.012 0.000 0.830 81 E CB 0.013 29.704 29.700 -0.015 0.000 0.751 81 E HN 1.125 nan 8.360 nan 0.000 0.491 82 V N -0.350 119.562 119.914 -0.003 0.000 2.720 82 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 82 V C 1.649 177.746 176.094 0.005 0.000 1.082 82 V CA 2.102 64.402 62.300 0.000 0.000 1.101 82 V CB -0.241 31.583 31.823 0.002 0.000 0.693 82 V HN 0.296 nan 8.190 nan 0.000 0.479 83 S N -0.952 114.751 115.700 0.006 0.000 2.562 83 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 83 S C 1.216 175.823 174.600 0.012 0.000 0.975 83 S CA 0.139 58.346 58.200 0.013 0.000 0.918 83 S CB -0.151 63.059 63.200 0.017 0.000 0.772 83 S HN 0.520 nan 8.310 nan 0.000 0.531 84 K N 3.390 123.794 120.400 0.006 0.000 2.307 84 K HA 0.132 4.452 4.320 -0.000 0.000 0.240 84 K C -0.406 176.204 176.600 0.017 0.000 1.214 84 K CA -0.137 56.156 56.287 0.010 0.000 1.149 84 K CB -0.290 32.206 32.500 -0.006 0.000 1.668 84 K HN 0.381 nan 8.250 nan 0.000 0.314 85 S N 0.301 116.016 115.700 0.026 0.000 2.627 85 S HA 0.383 4.852 4.470 -0.000 0.000 0.283 85 S C 0.759 175.384 174.600 0.042 0.000 1.127 85 S CA -1.031 57.188 58.200 0.030 0.000 0.863 85 S CB 1.753 64.964 63.200 0.019 0.000 1.121 85 S HN 0.476 nan 8.310 nan 0.000 0.479 86 R N 0.062 120.589 120.500 0.044 0.000 2.105 86 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 86 R C 2.253 178.561 176.300 0.013 0.000 1.135 86 R CA 1.800 57.925 56.100 0.040 0.000 0.967 86 R CB -0.501 29.821 30.300 0.036 0.000 0.861 86 R HN 0.739 nan 8.270 nan 0.000 0.442 87 Q N 0.327 120.135 119.800 0.014 0.000 2.061 87 Q HA -0.136 4.203 4.340 -0.000 0.000 0.204 87 Q C 1.793 177.798 176.000 0.008 0.000 0.984 87 Q CA 2.333 58.143 55.803 0.012 0.000 0.846 87 Q CB -0.425 28.323 28.738 0.017 0.000 0.902 87 Q HN 0.178 nan 8.270 nan 0.000 0.421 88 T N 0.355 114.913 114.554 0.007 0.000 2.867 88 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 88 T C 1.563 176.222 174.700 -0.068 0.000 1.057 88 T CA 1.351 63.446 62.100 -0.008 0.000 1.136 88 T CB -0.201 68.671 68.868 0.007 0.000 0.874 88 T HN 0.372 nan 8.240 nan 0.000 0.466 89 K N 1.176 121.542 120.400 -0.057 0.000 2.057 89 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 89 K C 2.368 178.903 176.600 -0.108 0.000 1.049 89 K CA 1.315 57.538 56.287 -0.106 0.000 0.931 89 K CB -0.265 32.168 32.500 -0.112 0.000 0.714 89 K HN 0.273 nan 8.250 nan 0.000 0.440 90 A N 0.946 123.726 122.820 -0.066 0.000 2.014 90 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 90 A C 1.497 179.076 177.584 -0.008 0.000 1.163 90 A CA 1.566 53.580 52.037 -0.038 0.000 0.652 90 A CB -0.306 18.681 19.000 -0.022 0.000 0.808 90 A HN 0.364 nan 8.150 nan 0.000 0.449 91 D N 0.346 120.737 120.400 -0.014 0.000 2.077 91 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 91 D C 1.863 178.149 176.300 -0.024 0.000 0.986 91 D CA 1.186 55.205 54.000 0.031 0.000 0.829 91 D CB -0.378 40.465 40.800 0.072 0.000 0.983 91 D HN 0.474 nan 8.370 nan 0.000 0.453 92 I N 1.139 121.532 120.570 -0.295 0.000 2.208 92 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 92 I C 2.236 178.349 176.117 -0.006 0.000 1.097 92 I CA 1.185 62.185 61.300 -0.500 0.000 1.363 92 I CB -0.237 37.390 38.000 -0.621 0.000 1.051 92 I HN 0.028 nan 8.210 nan 0.000 0.413 93 E N 0.810 121.012 120.200 0.003 0.000 2.017 93 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 93 E C 1.832 178.533 176.600 0.169 0.000 0.997 93 E CA 1.566 58.038 56.400 0.121 0.000 0.804 93 E CB -0.128 29.616 29.700 0.074 0.000 0.757 93 E HN 0.409 nan 8.360 nan 0.000 0.448 94 D N -0.060 120.414 120.400 0.124 0.000 2.149 94 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 94 D C 1.470 177.873 176.300 0.172 0.000 0.990 94 D CA 0.730 54.802 54.000 0.120 0.000 0.839 94 D CB -0.379 40.479 40.800 0.097 0.000 0.948 94 D HN 0.302 nan 8.370 nan 0.000 0.460 95 W N 1.057 122.380 121.300 0.038 0.000 2.358 95 W HA -0.137 4.523 4.660 -0.000 0.000 0.303 95 W C 2.213 178.765 176.519 0.055 0.000 1.208 95 W CA 1.309 58.700 57.345 0.076 0.000 1.274 95 W CB -0.365 29.186 29.460 0.152 0.000 1.138 95 W HN -0.128 nan 8.180 nan 0.000 0.515 96 M N 0.010 119.593 119.600 -0.029 0.000 2.229 96 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 96 M C 2.037 178.265 176.300 -0.120 0.000 1.063 96 M CA 1.409 56.532 55.300 -0.296 0.000 1.114 96 M CB -0.512 31.961 32.600 -0.212 0.000 1.387 96 M HN 0.029 nan 8.290 nan 0.000 0.420 97 L N -1.149 120.103 121.223 0.048 0.000 2.313 97 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 97 L C 1.752 178.604 176.870 -0.031 0.000 1.119 97 L CA 0.585 55.457 54.840 0.053 0.000 0.809 97 L CB -0.241 41.849 42.059 0.052 0.000 0.933 97 L HN 0.142 nan 8.230 nan 0.000 0.449 98 S N -0.910 114.747 115.700 -0.071 0.000 2.671 98 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 98 S C 0.618 175.136 174.600 -0.137 0.000 0.951 98 S CA -0.142 58.013 58.200 -0.075 0.000 0.932 98 S CB -0.097 63.088 63.200 -0.025 0.000 0.777 98 S HN 0.250 nan 8.310 nan 0.000 0.508 99 Q N 2.095 121.771 119.800 -0.206 0.000 2.317 99 Q HA 0.290 4.630 4.340 -0.000 0.000 0.229 99 Q C -0.075 175.856 176.000 -0.115 0.000 0.984 99 Q CA -0.099 55.572 55.803 -0.219 0.000 0.911 99 Q CB 0.405 28.958 28.738 -0.308 0.000 1.217 99 Q HN 0.201 nan 8.270 nan 0.000 0.501 100 N N 1.927 120.574 118.700 -0.087 0.000 2.626 100 N HA 0.291 5.031 4.740 -0.000 0.000 0.242 100 N C -2.419 173.069 175.510 -0.036 0.000 1.005 100 N CA -1.197 51.824 53.050 -0.048 0.000 0.905 100 N CB 0.722 39.190 38.487 -0.031 0.000 1.128 100 N HN 0.290 nan 8.380 nan 0.000 0.512 101 P HA 0.481 nan 4.420 nan 0.000 0.276 101 P C -2.805 174.465 177.300 -0.051 0.000 1.261 101 P CA -1.228 61.853 63.100 -0.032 0.000 0.800 101 P CB 0.327 32.017 31.700 -0.017 0.000 1.066 102 P HA 0.036 nan 4.420 nan 0.000 0.271 102 P C -0.321 176.965 177.300 -0.022 0.000 1.233 102 P CA -0.111 62.963 63.100 -0.043 0.000 0.789 102 P CB 0.233 31.924 31.700 -0.016 0.000 0.951 103 C N 1.658 120.956 119.300 -0.004 0.000 2.514 103 C HA 0.574 5.034 4.460 -0.000 0.000 0.392 103 C C 1.292 176.379 174.990 0.161 0.000 1.294 103 C CA 0.125 59.150 59.018 0.012 0.000 1.957 103 C CB -0.248 27.417 27.740 -0.124 0.000 2.541 103 C HN 0.640 nan 8.230 nan 0.000 0.569 104 G N 1.855 110.717 108.800 0.104 0.000 2.705 104 G HA2 0.402 4.362 3.960 -0.000 0.000 0.299 104 G HA3 0.402 4.362 3.960 -0.000 0.000 0.299 104 G C 0.549 175.536 174.900 0.145 0.000 1.315 104 G CA -0.695 44.475 45.100 0.118 0.000 1.045 104 G HN 0.762 nan 8.290 nan 0.000 0.517 105 R N -0.169 120.393 120.500 0.104 0.000 2.303 105 R HA -0.076 4.264 4.340 -0.000 0.000 0.225 105 R C 1.373 177.726 176.300 0.088 0.000 1.114 105 R CA 1.355 57.520 56.100 0.108 0.000 1.007 105 R CB 0.095 30.434 30.300 0.066 0.000 0.861 105 R HN 0.683 nan 8.270 nan 0.000 0.471 106 D N -0.421 120.010 120.400 0.053 0.000 2.350 106 D HA -0.043 4.597 4.640 -0.000 0.000 0.213 106 D C 0.035 176.320 176.300 -0.026 0.000 1.031 106 D CA 0.118 54.129 54.000 0.019 0.000 0.861 106 D CB -0.100 40.702 40.800 0.004 0.000 0.926 106 D HN -0.188 nan 8.370 nan 0.000 0.520 107 T N 0.749 115.294 114.554 -0.015 0.000 2.933 107 T HA 0.168 4.518 4.350 -0.000 0.000 0.306 107 T C 0.130 174.793 174.700 -0.062 0.000 1.045 107 T CA -0.025 62.028 62.100 -0.078 0.000 1.143 107 T CB 1.639 70.457 68.868 -0.084 0.000 1.003 107 T HN -0.086 nan 8.240 nan 0.000 0.540 108 V N 4.795 124.620 119.914 -0.148 0.000 2.326 108 V HA 0.257 4.377 4.120 -0.000 0.000 0.281 108 V C 0.139 176.306 176.094 0.121 0.000 1.015 108 V CA -0.807 61.485 62.300 -0.013 0.000 0.823 108 V CB 1.462 33.230 31.823 -0.092 0.000 1.009 108 V HN 0.712 nan 8.190 nan 0.000 0.436 109 V N 6.089 126.117 119.914 0.190 0.000 2.498 109 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 109 V C 0.106 176.386 176.094 0.309 0.000 1.048 109 V CA -0.382 62.048 62.300 0.217 0.000 0.967 109 V CB 1.452 33.369 31.823 0.157 0.000 0.988 109 V HN 0.554 nan 8.190 nan 0.000 0.473 110 I N 4.163 124.906 120.570 0.289 0.000 2.330 110 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 110 I C 0.580 176.822 176.117 0.209 0.000 1.001 110 I CA -0.551 60.921 61.300 0.288 0.000 1.193 110 I CB 1.102 39.283 38.000 0.301 0.000 1.345 110 I HN 0.678 nan 8.210 nan 0.000 0.461 111 A N 7.510 130.453 122.820 0.205 0.000 2.650 111 A HA 0.436 4.756 4.320 -0.000 0.000 0.320 111 A C -0.256 177.323 177.584 -0.009 0.000 1.466 111 A CA -0.390 51.720 52.037 0.122 0.000 1.099 111 A CB -0.194 18.924 19.000 0.196 0.000 1.136 111 A HN 0.608 nan 8.150 nan 0.000 0.532 112 L N 3.546 124.719 121.223 -0.084 0.000 2.288 112 L HA 0.702 5.042 4.340 -0.000 0.000 0.283 112 L C 0.379 177.076 176.870 -0.288 0.000 1.072 112 L CA 1.002 55.662 54.840 -0.298 0.000 0.862 112 L CB 0.139 41.980 42.059 -0.362 0.000 1.245 112 L HN 0.798 nan 8.230 nan 0.000 0.432 113 G N 1.939 110.545 108.800 -0.323 0.000 2.335 113 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 113 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 113 G C -0.644 174.124 174.900 -0.221 0.000 1.261 113 G CA -0.236 44.714 45.100 -0.249 0.000 0.871 113 G HN 0.737 nan 8.290 nan 0.000 0.491 114 G N -1.215 107.499 108.800 -0.142 0.000 2.641 114 G HA2 0.529 4.489 3.960 -0.000 0.000 0.239 114 G HA3 0.529 4.489 3.960 -0.000 0.000 0.239 114 G C 1.449 176.306 174.900 -0.073 0.000 1.402 114 G CA 0.656 45.690 45.100 -0.110 0.000 1.046 114 G HN 1.628 nan 8.290 nan 0.000 0.565 115 G N -1.057 107.709 108.800 -0.056 0.000 2.442 115 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 115 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 115 G C 1.634 176.512 174.900 -0.037 0.000 1.141 115 G CA 1.503 46.577 45.100 -0.044 0.000 0.763 115 G HN 0.383 nan 8.290 nan 0.000 0.554 116 V N 1.359 121.251 119.914 -0.037 0.000 2.244 116 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 116 V C 2.750 178.834 176.094 -0.018 0.000 1.042 116 V CA 1.219 63.502 62.300 -0.027 0.000 1.006 116 V CB -0.335 31.474 31.823 -0.023 0.000 0.641 116 V HN 0.254 nan 8.190 nan 0.000 0.446 117 I N 1.020 121.576 120.570 -0.024 0.000 2.361 117 I HA -0.150 4.019 4.170 -0.000 0.000 0.251 117 I C 2.538 178.655 176.117 -0.000 0.000 1.133 117 I CA 1.863 63.153 61.300 -0.017 0.000 1.413 117 I CB -1.859 36.119 38.000 -0.036 0.000 1.073 117 I HN 0.397 nan 8.210 nan 0.000 0.424 118 G N 0.698 109.498 108.800 -0.001 0.000 2.433 118 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 118 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 118 G C 1.301 176.234 174.900 0.055 0.000 1.186 118 G CA 0.717 45.841 45.100 0.040 0.000 0.779 118 G HN 0.293 nan 8.290 nan 0.000 0.543 119 D N 0.054 120.468 120.400 0.024 0.000 2.117 119 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 119 D C 2.381 178.706 176.300 0.042 0.000 0.987 119 D CA 0.596 54.608 54.000 0.019 0.000 0.829 119 D CB -0.406 40.384 40.800 -0.017 0.000 0.961 119 D HN 0.245 nan 8.370 nan 0.000 0.460 120 L N 0.820 122.064 121.223 0.034 0.000 1.976 120 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 120 L C 2.103 178.982 176.870 0.016 0.000 1.071 120 L CA 1.981 56.847 54.840 0.044 0.000 0.746 120 L CB -1.171 40.895 42.059 0.011 0.000 0.890 120 L HN -0.047 nan 8.230 nan 0.000 0.432 121 T N -0.288 114.259 114.554 -0.012 0.000 2.788 121 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 121 T C 1.718 176.322 174.700 -0.160 0.000 1.044 121 T CA 1.241 63.311 62.100 -0.049 0.000 1.139 121 T CB -1.053 67.826 68.868 0.019 0.000 0.867 121 T HN 0.617 nan 8.240 nan 0.000 0.454 122 G N 0.665 109.362 108.800 -0.172 0.000 2.422 122 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 122 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 122 G C 1.328 176.098 174.900 -0.216 0.000 1.146 122 G CA 0.318 45.134 45.100 -0.473 0.000 0.769 122 G HN 0.435 nan 8.290 nan 0.000 0.547 123 F N 1.369 121.190 119.950 -0.214 0.000 2.206 123 F HA 0.034 4.561 4.527 -0.000 0.000 0.298 123 F C 2.624 178.295 175.800 -0.216 0.000 1.090 123 F CA 0.389 58.277 58.000 -0.186 0.000 1.323 123 F CB -0.473 38.457 39.000 -0.117 0.000 1.028 123 F HN 0.011 nan 8.300 nan 0.000 0.492 124 V N 0.548 120.326 119.914 -0.227 0.000 2.295 124 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 124 V C 2.794 178.736 176.094 -0.253 0.000 1.049 124 V CA 1.937 64.065 62.300 -0.285 0.000 1.024 124 V CB -1.593 30.115 31.823 -0.191 0.000 0.648 124 V HN 0.412 nan 8.190 nan 0.000 0.447 125 A N 0.616 123.287 122.820 -0.250 0.000 1.933 125 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 125 A C 2.541 179.885 177.584 -0.400 0.000 1.175 125 A CA 2.234 54.159 52.037 -0.188 0.000 0.628 125 A CB -0.780 18.139 19.000 -0.135 0.000 0.814 125 A HN 0.705 nan 8.150 nan 0.000 0.444 126 S N -0.351 114.900 115.700 -0.748 0.000 2.419 126 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 126 S C 1.663 175.727 174.600 -0.894 0.000 1.016 126 S CA 1.989 59.316 58.200 -1.455 0.000 0.974 126 S CB -0.955 61.747 63.200 -0.830 0.000 0.786 126 S HN 0.827 nan 8.310 nan 0.000 0.492 127 T N -3.702 110.535 114.554 -0.529 0.000 3.010 127 T HA 0.255 4.605 4.350 -0.000 0.000 0.257 127 T C 0.239 174.787 174.700 -0.253 0.000 1.020 127 T CA -0.571 61.298 62.100 -0.385 0.000 0.938 127 T CB -0.656 67.972 68.868 -0.401 0.000 1.049 127 T HN 0.329 nan 8.240 nan 0.000 0.522 128 Y N 3.503 123.624 120.300 -0.299 0.000 2.754 128 Y HA 0.317 4.867 4.550 -0.000 0.000 0.349 128 Y C 0.908 176.722 175.900 -0.143 0.000 1.179 128 Y CA -0.489 57.496 58.100 -0.192 0.000 1.538 128 Y CB -0.654 37.720 38.460 -0.143 0.000 1.200 128 Y HN 0.259 nan 8.280 nan 0.000 0.522 129 M N 5.635 124.958 119.600 -0.461 0.000 2.461 129 M HA -0.435 4.045 4.480 -0.000 0.000 0.203 129 M C 0.625 176.827 176.300 -0.163 0.000 0.428 129 M CA 1.200 56.314 55.300 -0.310 0.000 0.509 129 M CB -0.993 31.436 32.600 -0.284 0.000 1.851 129 M HN 0.873 nan 8.290 nan 0.000 0.834 130 R N -2.910 117.481 120.500 -0.182 0.000 3.963 130 R HA -0.106 4.234 4.340 -0.000 0.000 0.394 130 R C 0.402 176.586 176.300 -0.193 0.000 1.131 130 R CA 0.817 56.818 56.100 -0.164 0.000 1.059 130 R CB -2.347 27.896 30.300 -0.095 0.000 1.614 130 R HN 1.302 nan 8.270 nan 0.000 0.546 131 G N -0.770 107.915 108.800 -0.192 0.000 2.957 131 G HA2 0.279 4.239 3.960 -0.000 0.000 0.636 131 G HA3 0.279 4.239 3.960 -0.000 0.000 0.636 131 G C -0.635 174.380 174.900 0.191 0.000 1.401 131 G CA -0.496 44.496 45.100 -0.180 0.000 0.941 131 G HN 0.781 nan 8.290 nan 0.000 0.610 132 V N -0.502 119.606 119.914 0.323 0.000 3.159 132 V HA 0.891 5.011 4.120 -0.000 0.000 0.308 132 V C 0.321 176.724 176.094 0.514 0.000 1.190 132 V CA -1.705 60.807 62.300 0.354 0.000 1.037 132 V CB 1.788 33.755 31.823 0.240 0.000 1.060 132 V HN 1.004 nan 8.190 nan 0.000 0.437 133 R N 1.338 122.048 120.500 0.350 0.000 2.641 133 R HA 0.617 4.957 4.340 -0.000 0.000 0.269 133 R C -0.940 175.607 176.300 0.411 0.000 1.074 133 R CA -0.011 56.286 56.100 0.328 0.000 1.133 133 R CB 0.697 31.096 30.300 0.165 0.000 1.029 133 R HN 0.976 nan 8.270 nan 0.000 0.488 134 Y N -1.825 118.571 120.300 0.159 0.000 2.624 134 Y HA 0.564 5.113 4.550 -0.000 0.000 0.334 134 Y C -1.480 174.496 175.900 0.126 0.000 1.155 134 Y CA -1.500 56.697 58.100 0.162 0.000 1.046 134 Y CB 0.775 39.351 38.460 0.194 0.000 1.316 134 Y HN 0.336 nan 8.280 nan 0.000 0.457 135 V N -0.016 119.904 119.914 0.010 0.000 2.914 135 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 135 V C -1.056 175.036 176.094 -0.004 0.000 1.084 135 V CA -0.950 61.282 62.300 -0.113 0.000 0.963 135 V CB 2.019 33.928 31.823 0.143 0.000 1.025 135 V HN 0.876 nan 8.190 nan 0.000 0.432 136 Q N 1.658 121.408 119.800 -0.084 0.000 2.257 136 Q HA 0.608 4.948 4.340 -0.000 0.000 0.255 136 Q C -0.920 175.116 176.000 0.060 0.000 0.920 136 Q CA -0.401 55.408 55.803 0.010 0.000 0.927 136 Q CB 2.204 30.919 28.738 -0.039 0.000 1.229 136 Q HN 0.782 nan 8.270 nan 0.000 0.433 137 V N 5.075 125.004 119.914 0.025 0.000 2.361 137 V HA 0.183 4.303 4.120 -0.000 0.000 0.252 137 V C -2.176 173.746 176.094 -0.285 0.000 0.986 137 V CA -1.432 60.850 62.300 -0.029 0.000 1.033 137 V CB 0.980 32.767 31.823 -0.059 0.000 1.282 137 V HN 0.573 nan 8.190 nan 0.000 0.514 138 P HA 0.047 nan 4.420 nan 0.000 0.263 138 P C 0.778 177.804 177.300 -0.457 0.000 1.195 138 P CA 0.562 63.508 63.100 -0.258 0.000 0.762 138 P CB 1.020 32.640 31.700 -0.135 0.000 0.799 139 T N -1.368 112.866 114.554 -0.533 0.000 3.044 139 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 139 T C 0.723 175.292 174.700 -0.217 0.000 1.019 139 T CA 0.033 61.742 62.100 -0.650 0.000 0.921 139 T CB -0.365 67.987 68.868 -0.860 0.000 1.053 139 T HN 0.520 nan 8.240 nan 0.000 0.533 140 T N -0.336 114.126 114.554 -0.154 0.000 2.940 140 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 140 T C 0.905 175.547 174.700 -0.096 0.000 1.033 140 T CA -0.937 61.119 62.100 -0.073 0.000 1.033 140 T CB 1.787 70.618 68.868 -0.061 0.000 1.079 140 T HN -0.046 nan 8.240 nan 0.000 0.496 141 L N 1.813 122.958 121.223 -0.130 0.000 2.046 141 L HA 0.147 4.486 4.340 -0.000 0.000 0.208 141 L C 2.211 178.981 176.870 -0.166 0.000 1.077 141 L CA 1.631 56.334 54.840 -0.228 0.000 0.747 141 L CB -1.261 40.504 42.059 -0.490 0.000 0.896 141 L HN 0.857 nan 8.230 nan 0.000 0.432 142 L N -0.627 120.524 121.223 -0.120 0.000 2.083 142 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 142 L C 2.419 179.257 176.870 -0.054 0.000 1.083 142 L CA 1.626 56.427 54.840 -0.065 0.000 0.752 142 L CB -0.473 41.575 42.059 -0.019 0.000 0.899 142 L HN 0.324 nan 8.230 nan 0.000 0.433 143 A N -0.238 122.541 122.820 -0.069 0.000 1.898 143 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 143 A C 2.236 179.779 177.584 -0.070 0.000 1.181 143 A CA 1.839 53.836 52.037 -0.067 0.000 0.620 143 A CB -0.531 18.414 19.000 -0.091 0.000 0.819 143 A HN 0.520 nan 8.150 nan 0.000 0.442 144 M N -0.179 119.369 119.600 -0.086 0.000 2.149 144 M HA -0.151 4.328 4.480 -0.000 0.000 0.261 144 M C 1.887 178.146 176.300 -0.067 0.000 1.064 144 M CA 2.025 57.276 55.300 -0.081 0.000 1.102 144 M CB -0.340 32.202 32.600 -0.096 0.000 1.369 144 M HN 0.477 nan 8.290 nan 0.000 0.408 145 V N -4.546 115.329 119.914 -0.065 0.000 3.643 145 V HA 0.144 4.264 4.120 -0.000 0.000 0.280 145 V C 0.809 176.895 176.094 -0.013 0.000 1.351 145 V CA 0.843 63.118 62.300 -0.041 0.000 1.073 145 V CB 0.139 31.930 31.823 -0.053 0.000 0.863 145 V HN 0.254 nan 8.190 nan 0.000 0.436 146 D N 1.081 121.473 120.400 -0.014 0.000 3.045 146 D HA 0.053 4.693 4.640 -0.000 0.000 0.196 146 D C 2.220 178.518 176.300 -0.002 0.000 1.520 146 D CA 1.643 55.647 54.000 0.007 0.000 1.466 146 D CB 0.441 41.261 40.800 0.033 0.000 1.152 146 D HN 0.339 nan 8.370 nan 0.000 0.254 147 S N 0.303 115.998 115.700 -0.008 0.000 2.380 147 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 147 S C 2.036 176.635 174.600 -0.002 0.000 1.043 147 S CA 2.369 60.562 58.200 -0.011 0.000 1.038 147 S CB -1.126 62.060 63.200 -0.024 0.000 0.872 147 S HN 0.321 nan 8.310 nan 0.000 0.456 148 S N 0.843 116.536 115.700 -0.012 0.000 2.603 148 S HA 0.277 4.747 4.470 -0.000 0.000 0.229 148 S C 0.458 175.049 174.600 -0.016 0.000 0.972 148 S CA -0.313 57.883 58.200 -0.007 0.000 0.935 148 S CB -0.819 62.362 63.200 -0.031 0.000 0.769 148 S HN 0.594 nan 8.310 nan 0.000 0.536 149 I N 0.734 121.294 120.570 -0.016 0.000 2.433 149 I HA 0.611 4.781 4.170 -0.000 0.000 0.292 149 I C 1.135 177.242 176.117 -0.017 0.000 1.001 149 I CA -0.179 61.106 61.300 -0.026 0.000 1.119 149 I CB 1.689 39.673 38.000 -0.027 0.000 1.289 149 I HN 0.266 nan 8.210 nan 0.000 0.438 150 G N 3.492 112.277 108.800 -0.024 0.000 2.201 150 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 150 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 150 G C 0.990 175.892 174.900 0.004 0.000 0.994 150 G CA -0.122 44.966 45.100 -0.020 0.000 0.644 150 G HN 1.483 nan 8.290 nan 0.000 0.508 151 G N -0.278 108.544 108.800 0.036 0.000 2.212 151 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.266 151 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.266 151 G C 0.380 175.348 174.900 0.114 0.000 0.978 151 G CA 1.186 46.344 45.100 0.096 0.000 0.632 151 G HN 1.056 nan 8.290 nan 0.000 0.537 152 K N 1.507 121.942 120.400 0.059 0.000 2.382 152 K HA 0.375 4.695 4.320 -0.000 0.000 0.286 152 K C -0.022 176.596 176.600 0.029 0.000 1.062 152 K CA 0.530 56.834 56.287 0.029 0.000 1.000 152 K CB 0.598 33.095 32.500 -0.005 0.000 0.954 152 K HN 0.139 nan 8.250 nan 0.000 0.470 153 T N 1.210 115.770 114.554 0.010 0.000 2.908 153 T HA 0.771 5.120 4.350 -0.000 0.000 0.290 153 T C -1.214 173.358 174.700 -0.214 0.000 1.034 153 T CA -0.366 61.722 62.100 -0.021 0.000 1.010 153 T CB 1.534 70.454 68.868 0.085 0.000 1.068 153 T HN 0.737 nan 8.240 nan 0.000 0.481 154 A N 1.866 124.538 122.820 -0.246 0.000 2.402 154 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 154 A C -2.137 175.331 177.584 -0.193 0.000 1.001 154 A CA -0.716 51.048 52.037 -0.455 0.000 0.592 154 A CB 0.128 18.921 19.000 -0.345 0.000 1.404 154 A HN 0.981 nan 8.150 nan 0.000 0.493 155 I N -2.348 118.117 120.570 -0.174 0.000 3.174 155 I HA 0.839 5.009 4.170 -0.000 0.000 0.313 155 I C -1.048 175.040 176.117 -0.048 0.000 1.155 155 I CA -0.777 60.513 61.300 -0.018 0.000 0.977 155 I CB 1.531 39.606 38.000 0.126 0.000 1.248 155 I HN 0.432 nan 8.210 nan 0.000 0.453 156 D N 0.961 121.348 120.400 -0.021 0.000 2.326 156 D HA 0.631 5.271 4.640 -0.000 0.000 0.251 156 D C -0.683 175.610 176.300 -0.012 0.000 1.023 156 D CA -0.128 53.855 54.000 -0.029 0.000 0.966 156 D CB 1.977 42.759 40.800 -0.029 0.000 1.156 156 D HN 0.707 nan 8.370 nan 0.000 0.494 157 T N 0.496 115.040 114.554 -0.017 0.000 2.916 157 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 157 T C -1.861 172.833 174.700 -0.009 0.000 1.055 157 T CA -1.287 60.808 62.100 -0.008 0.000 1.009 157 T CB 2.127 70.989 68.868 -0.010 0.000 1.118 157 T HN 0.000 nan 8.240 nan 0.000 0.497 158 P HA 0.006 nan 4.420 nan 0.000 0.218 158 P C 1.176 178.473 177.300 -0.005 0.000 1.146 158 P CA 0.939 64.037 63.100 -0.003 0.000 0.813 158 P CB 0.070 31.771 31.700 0.000 0.000 0.778 159 L N -3.050 118.169 121.223 -0.007 0.000 2.418 159 L HA 0.214 4.554 4.340 -0.000 0.000 0.218 159 L C 1.257 178.117 176.870 -0.016 0.000 1.125 159 L CA 0.384 55.219 54.840 -0.008 0.000 0.835 159 L CB -0.549 41.506 42.059 -0.007 0.000 0.953 159 L HN 0.070 nan 8.230 nan 0.000 0.454 160 G N -0.884 107.901 108.800 -0.023 0.000 2.328 160 G HA2 0.193 4.153 3.960 -0.000 0.000 0.295 160 G HA3 0.193 4.153 3.960 -0.000 0.000 0.295 160 G C -1.630 173.241 174.900 -0.048 0.000 1.413 160 G CA -0.839 44.239 45.100 -0.036 0.000 0.817 160 G HN -0.304 nan 8.290 nan 0.000 0.546 161 K N 1.386 121.747 120.400 -0.064 0.000 2.174 161 K HA 0.334 4.654 4.320 -0.000 0.000 0.275 161 K C 0.159 176.705 176.600 -0.090 0.000 1.015 161 K CA -0.635 55.605 56.287 -0.079 0.000 0.933 161 K CB 0.660 33.100 32.500 -0.100 0.000 1.025 161 K HN 0.591 nan 8.250 nan 0.000 0.463 162 N N 2.061 120.702 118.700 -0.098 0.000 2.686 162 N HA -0.214 4.526 4.740 -0.000 0.000 0.261 162 N C 0.406 175.841 175.510 -0.125 0.000 1.001 162 N CA 0.450 53.425 53.050 -0.124 0.000 0.764 162 N CB -1.196 37.218 38.487 -0.123 0.000 0.898 162 N HN 0.527 nan 8.380 nan 0.000 0.544 163 L N -0.996 120.161 121.223 -0.110 0.000 2.298 163 L HA 0.166 4.506 4.340 -0.000 0.000 0.209 163 L C 0.665 177.465 176.870 -0.117 0.000 1.084 163 L CA 0.724 55.508 54.840 -0.093 0.000 0.816 163 L CB 0.134 42.157 42.059 -0.060 0.000 0.967 163 L HN 0.177 nan 8.230 nan 0.000 0.460 164 I N 0.479 120.956 120.570 -0.156 0.000 2.411 164 I HA 0.587 4.757 4.170 -0.000 0.000 0.284 164 I C 0.301 176.049 176.117 -0.615 0.000 1.012 164 I CA -0.093 61.088 61.300 -0.198 0.000 1.119 164 I CB 0.536 38.525 38.000 -0.019 0.000 1.261 164 I HN 0.029 nan 8.210 nan 0.000 0.448 165 G N 4.017 112.353 108.800 -0.773 0.000 2.578 165 G HA2 0.869 4.829 3.960 -0.000 0.000 0.302 165 G HA3 0.869 4.829 3.960 -0.000 0.000 0.302 165 G C -1.961 172.568 174.900 -0.619 0.000 1.243 165 G CA 0.060 44.320 45.100 -1.399 0.000 0.843 165 G HN 0.808 nan 8.290 nan 0.000 0.486 166 A N -1.377 121.240 122.820 -0.339 0.000 2.586 166 A HA 0.650 4.970 4.320 -0.000 0.000 0.291 166 A C -2.002 175.627 177.584 0.076 0.000 1.062 166 A CA -0.523 51.499 52.037 -0.025 0.000 0.666 166 A CB 1.130 20.202 19.000 0.120 0.000 1.281 166 A HN 0.903 nan 8.150 nan 0.000 0.421 167 I N 1.618 122.272 120.570 0.141 0.000 2.291 167 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 167 I C -0.591 175.744 176.117 0.365 0.000 1.064 167 I CA 0.004 61.410 61.300 0.177 0.000 1.269 167 I CB 0.248 38.316 38.000 0.113 0.000 1.418 167 I HN 0.545 nan 8.210 nan 0.000 0.485 168 W N 7.423 128.779 121.300 0.092 0.000 2.631 168 W HA 0.320 4.979 4.660 -0.000 0.000 0.321 168 W C -0.863 175.814 176.519 0.262 0.000 1.004 168 W CA -0.873 56.565 57.345 0.154 0.000 1.291 168 W CB 1.566 31.100 29.460 0.124 0.000 1.300 168 W HN 0.348 nan 8.180 nan 0.000 0.422 169 Q N 5.696 125.412 119.800 -0.139 0.000 2.332 169 Q HA 0.215 4.555 4.340 -0.000 0.000 0.263 169 Q C -1.958 173.878 176.000 -0.273 0.000 0.979 169 Q CA -1.532 54.179 55.803 -0.153 0.000 0.885 169 Q CB 0.783 29.392 28.738 -0.215 0.000 1.218 169 Q HN 0.251 nan 8.270 nan 0.000 0.405 170 P HA 0.149 nan 4.420 nan 0.000 0.282 170 P C 0.061 177.085 177.300 -0.460 0.000 1.249 170 P CA -0.256 62.331 63.100 -0.855 0.000 0.806 170 P CB 0.975 32.153 31.700 -0.870 0.000 0.984 171 T N 0.845 115.170 114.554 -0.382 0.000 2.821 171 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 171 T C 0.690 175.260 174.700 -0.217 0.000 1.046 171 T CA 1.407 63.376 62.100 -0.219 0.000 1.139 171 T CB -0.110 68.692 68.868 -0.110 0.000 0.871 171 T HN 0.447 nan 8.240 nan 0.000 0.454 172 K N -0.173 120.057 120.400 -0.283 0.000 2.556 172 K HA 0.577 4.897 4.320 -0.000 0.000 0.274 172 K C -1.627 174.720 176.600 -0.422 0.000 0.966 172 K CA -0.655 55.411 56.287 -0.369 0.000 0.865 172 K CB 2.516 34.718 32.500 -0.498 0.000 1.444 172 K HN -0.029 nan 8.250 nan 0.000 0.433 173 I N 2.638 122.954 120.570 -0.423 0.000 2.448 173 I HA 0.257 4.427 4.170 -0.000 0.000 0.281 173 I C -1.302 174.654 176.117 -0.269 0.000 1.027 173 I CA -0.766 60.367 61.300 -0.277 0.000 1.111 173 I CB 0.845 38.744 38.000 -0.168 0.000 1.236 173 I HN 0.434 nan 8.210 nan 0.000 0.452 174 Y N 6.535 126.856 120.300 0.035 0.000 2.383 174 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 174 Y C 0.346 176.275 175.900 0.047 0.000 0.986 174 Y CA -0.548 57.593 58.100 0.069 0.000 1.175 174 Y CB 0.775 39.341 38.460 0.177 0.000 1.152 174 Y HN 0.379 nan 8.280 nan 0.000 0.511 175 I N 3.995 124.642 120.570 0.128 0.000 2.347 175 I HA 0.130 4.300 4.170 -0.000 0.000 0.283 175 I C -0.401 175.730 176.117 0.023 0.000 1.058 175 I CA -0.409 60.923 61.300 0.053 0.000 1.202 175 I CB 0.645 38.624 38.000 -0.035 0.000 1.386 175 I HN 0.520 nan 8.210 nan 0.000 0.475 176 D N 6.947 127.417 120.400 0.117 0.000 2.428 176 D HA 0.211 4.851 4.640 -0.000 0.000 0.221 176 D C 1.005 177.229 176.300 -0.128 0.000 1.123 176 D CA -0.264 53.707 54.000 -0.048 0.000 0.869 176 D CB 1.306 42.014 40.800 -0.152 0.000 1.032 176 D HN 0.441 nan 8.370 nan 0.000 0.506 177 L N 2.770 123.762 121.223 -0.384 0.000 2.349 177 L HA -0.118 4.222 4.340 -0.000 0.000 0.220 177 L C 1.940 178.726 176.870 -0.141 0.000 1.130 177 L CA 0.828 55.385 54.840 -0.471 0.000 0.791 177 L CB -0.095 41.220 42.059 -1.240 0.000 0.918 177 L HN 0.445 nan 8.230 nan 0.000 0.444 178 E N -0.400 119.759 120.200 -0.068 0.000 2.268 178 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 178 E C 1.968 178.643 176.600 0.126 0.000 0.995 178 E CA 0.733 57.227 56.400 0.157 0.000 0.836 178 E CB -0.022 29.734 29.700 0.093 0.000 0.763 178 E HN 0.406 nan 8.360 nan 0.000 0.491 179 F N 0.688 120.656 119.950 0.031 0.000 2.216 179 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 179 F C 1.906 177.812 175.800 0.176 0.000 1.085 179 F CA 0.865 58.836 58.000 -0.048 0.000 1.326 179 F CB -0.270 38.580 39.000 -0.250 0.000 1.027 179 F HN 0.010 nan 8.300 nan 0.000 0.497 180 L N -0.285 121.186 121.223 0.414 0.000 2.633 180 L HA -0.126 4.214 4.340 -0.000 0.000 0.235 180 L C 1.805 179.061 176.870 0.643 0.000 1.163 180 L CA 0.737 55.890 54.840 0.521 0.000 0.859 180 L CB -0.634 41.725 42.059 0.501 0.000 0.973 180 L HN 0.245 nan 8.230 nan 0.000 0.451 181 E N -0.219 120.300 120.200 0.532 0.000 2.216 181 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 181 E C 1.756 178.492 176.600 0.226 0.000 0.988 181 E CA 1.594 58.192 56.400 0.330 0.000 0.834 181 E CB 0.147 30.031 29.700 0.307 0.000 0.772 181 E HN 0.517 nan 8.360 nan 0.000 0.479 182 T N -1.275 113.461 114.554 0.303 0.000 3.044 182 T HA 0.171 4.521 4.350 -0.000 0.000 0.260 182 T C 0.436 175.268 174.700 0.221 0.000 1.019 182 T CA -0.478 61.755 62.100 0.223 0.000 0.921 182 T CB 0.018 69.014 68.868 0.213 0.000 1.053 182 T HN -0.095 nan 8.240 nan 0.000 0.533 183 L N 3.408 124.796 121.223 0.275 0.000 2.410 183 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 183 L C -2.543 174.451 176.870 0.206 0.000 1.152 183 L CA -1.774 53.211 54.840 0.242 0.000 0.855 183 L CB 0.172 42.406 42.059 0.291 0.000 1.129 183 L HN -0.092 nan 8.230 nan 0.000 0.463 184 P HA -0.030 nan 4.420 nan 0.000 0.264 184 P C 0.978 178.373 177.300 0.159 0.000 1.183 184 P CA -0.156 63.018 63.100 0.123 0.000 0.763 184 P CB 0.630 32.385 31.700 0.093 0.000 0.807 185 V N 4.052 124.040 119.914 0.124 0.000 2.313 185 V HA -0.314 3.806 4.120 -0.000 0.000 0.253 185 V C 2.443 178.642 176.094 0.175 0.000 1.070 185 V CA 2.239 64.618 62.300 0.131 0.000 1.057 185 V CB -0.854 31.008 31.823 0.064 0.000 0.653 185 V HN 0.657 nan 8.190 nan 0.000 0.450 186 R N -0.427 120.150 120.500 0.128 0.000 2.081 186 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 186 R C 2.338 178.718 176.300 0.132 0.000 1.131 186 R CA 1.516 57.686 56.100 0.117 0.000 0.960 186 R CB -0.135 30.212 30.300 0.078 0.000 0.856 186 R HN 0.525 nan 8.270 nan 0.000 0.436 187 E N 0.082 120.363 120.200 0.135 0.000 2.072 187 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 187 E C 1.687 178.368 176.600 0.134 0.000 0.985 187 E CA 0.963 57.431 56.400 0.113 0.000 0.801 187 E CB -0.421 29.339 29.700 0.100 0.000 0.750 187 E HN 0.305 nan 8.360 nan 0.000 0.452 188 F N 1.948 121.946 119.950 0.080 0.000 2.069 188 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 188 F C 2.118 177.967 175.800 0.083 0.000 1.113 188 F CA 1.128 59.185 58.000 0.094 0.000 1.214 188 F CB -0.193 38.892 39.000 0.141 0.000 0.978 188 F HN -0.095 nan 8.300 nan 0.000 0.474 189 I N 0.724 121.552 120.570 0.432 0.000 2.163 189 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 189 I C 2.232 178.418 176.117 0.115 0.000 1.085 189 I CA 1.802 63.285 61.300 0.306 0.000 1.347 189 I CB -1.930 36.206 38.000 0.228 0.000 1.044 189 I HN 0.286 nan 8.210 nan 0.000 0.408 190 N N 1.377 120.123 118.700 0.078 0.000 2.061 190 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 190 N C 1.981 177.476 175.510 -0.024 0.000 1.030 190 N CA 2.038 55.104 53.050 0.026 0.000 0.856 190 N CB -0.531 37.980 38.487 0.040 0.000 1.023 190 N HN 0.349 nan 8.380 nan 0.000 0.424 191 G N -0.234 108.517 108.800 -0.082 0.000 2.448 191 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 191 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 191 G C 1.347 176.136 174.900 -0.185 0.000 1.127 191 G CA 0.552 45.565 45.100 -0.146 0.000 0.766 191 G HN 0.231 nan 8.290 nan 0.000 0.552 192 M N 1.204 120.677 119.600 -0.211 0.000 2.358 192 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 192 M C 2.857 179.048 176.300 -0.181 0.000 1.064 192 M CA 0.811 55.966 55.300 -0.241 0.000 1.093 192 M CB -1.004 31.476 32.600 -0.201 0.000 1.401 192 M HN 0.337 nan 8.290 nan 0.000 0.440 193 A N -0.058 122.701 122.820 -0.102 0.000 1.933 193 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 193 A C 2.096 179.657 177.584 -0.039 0.000 1.175 193 A CA 1.392 53.384 52.037 -0.075 0.000 0.628 193 A CB -0.340 18.608 19.000 -0.087 0.000 0.814 193 A HN 0.375 nan 8.150 nan 0.000 0.444 194 E N -0.212 119.974 120.200 -0.022 0.000 2.112 194 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 194 E C 2.243 178.842 176.600 -0.002 0.000 0.979 194 E CA 1.108 57.529 56.400 0.036 0.000 0.814 194 E CB -0.586 29.144 29.700 0.050 0.000 0.762 194 E HN 0.398 nan 8.360 nan 0.000 0.460 195 V N 1.703 121.568 119.914 -0.083 0.000 2.261 195 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 195 V C 2.437 178.463 176.094 -0.113 0.000 1.047 195 V CA 1.532 63.760 62.300 -0.120 0.000 1.015 195 V CB -0.498 31.197 31.823 -0.213 0.000 0.642 195 V HN 0.189 nan 8.190 nan 0.000 0.446 196 I N -0.247 120.237 120.570 -0.144 0.000 2.315 196 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 196 I C 2.595 178.782 176.117 0.116 0.000 1.117 196 I CA 1.602 62.842 61.300 -0.100 0.000 1.404 196 I CB -0.454 37.470 38.000 -0.127 0.000 1.071 196 I HN 0.298 nan 8.210 nan 0.000 0.419 197 K N 0.892 121.383 120.400 0.152 0.000 2.002 197 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 197 K C 2.116 178.840 176.600 0.206 0.000 1.048 197 K CA 2.144 58.618 56.287 0.313 0.000 0.930 197 K CB -0.212 32.452 32.500 0.274 0.000 0.714 197 K HN 0.187 nan 8.250 nan 0.000 0.438 198 T N 1.075 115.675 114.554 0.077 0.000 2.635 198 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 198 T C 1.884 176.488 174.700 -0.160 0.000 1.040 198 T CA 1.793 63.847 62.100 -0.076 0.000 1.156 198 T CB -0.425 68.407 68.868 -0.059 0.000 0.863 198 T HN 0.477 nan 8.240 nan 0.000 0.430 199 A N 1.448 124.241 122.820 -0.045 0.000 1.877 199 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 199 A C 2.686 180.330 177.584 0.100 0.000 1.186 199 A CA 2.035 54.082 52.037 0.016 0.000 0.620 199 A CB -1.261 17.770 19.000 0.051 0.000 0.822 199 A HN 0.534 nan 8.150 nan 0.000 0.443 200 A N 0.377 123.329 122.820 0.220 0.000 1.986 200 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 200 A C 1.965 179.408 177.584 -0.235 0.000 1.171 200 A CA 1.746 53.829 52.037 0.077 0.000 0.640 200 A CB -0.806 18.288 19.000 0.158 0.000 0.811 200 A HN 1.095 nan 8.150 nan 0.000 0.451 201 I N -3.544 116.903 120.570 -0.204 0.000 3.956 201 I HA 0.193 4.362 4.170 -0.000 0.000 0.333 201 I C 1.393 177.411 176.117 -0.164 0.000 1.302 201 I CA 0.952 62.106 61.300 -0.243 0.000 1.122 201 I CB 0.360 38.258 38.000 -0.171 0.000 1.013 201 I HN 0.258 nan 8.210 nan 0.000 0.405 202 S N -0.504 115.089 115.700 -0.178 0.000 2.930 202 S HA 0.225 4.695 4.470 -0.000 0.000 0.253 202 S C 0.723 175.285 174.600 -0.063 0.000 1.083 202 S CA 0.070 58.194 58.200 -0.128 0.000 0.836 202 S CB 0.351 63.352 63.200 -0.330 0.000 0.814 202 S HN 0.300 nan 8.310 nan 0.000 0.467 203 S N 0.601 116.269 115.700 -0.053 0.000 2.677 203 S HA 0.427 4.897 4.470 -0.000 0.000 0.283 203 S C 0.120 174.738 174.600 0.030 0.000 1.159 203 S CA -0.476 57.717 58.200 -0.012 0.000 1.001 203 S CB 1.794 64.992 63.200 -0.003 0.000 1.032 203 S HN 0.288 nan 8.310 nan 0.000 0.487 204 E N 3.096 123.302 120.200 0.010 0.000 2.152 204 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 204 E C 0.918 177.570 176.600 0.087 0.000 0.983 204 E CA 1.309 57.724 56.400 0.027 0.000 0.818 204 E CB 0.184 29.869 29.700 -0.026 0.000 0.758 204 E HN 0.767 nan 8.360 nan 0.000 0.467 205 E N 0.718 120.951 120.200 0.055 0.000 2.051 205 E HA -0.184 4.165 4.350 -0.000 0.000 0.192 205 E C 1.886 178.531 176.600 0.076 0.000 0.991 205 E CA 1.391 57.825 56.400 0.057 0.000 0.799 205 E CB -0.204 29.514 29.700 0.030 0.000 0.748 205 E HN 0.124 nan 8.360 nan 0.000 0.449 206 E N -0.080 120.160 120.200 0.066 0.000 2.085 206 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 206 E C 1.698 178.344 176.600 0.076 0.000 0.994 206 E CA 0.942 57.373 56.400 0.052 0.000 0.801 206 E CB -0.403 29.312 29.700 0.025 0.000 0.743 206 E HN 0.277 nan 8.360 nan 0.000 0.453 207 F N 0.656 120.600 119.950 -0.011 0.000 2.126 207 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 207 F C 2.200 178.021 175.800 0.035 0.000 1.096 207 F CA 2.029 60.032 58.000 0.006 0.000 1.255 207 F CB -0.665 38.331 39.000 -0.008 0.000 0.997 207 F HN 0.012 nan 8.300 nan 0.000 0.479 208 T N 0.292 115.017 114.554 0.286 0.000 2.788 208 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 208 T C 2.186 176.940 174.700 0.090 0.000 1.044 208 T CA 1.265 63.481 62.100 0.194 0.000 1.139 208 T CB -0.742 68.212 68.868 0.144 0.000 0.867 208 T HN 0.357 nan 8.240 nan 0.000 0.454 209 A N 0.941 123.799 122.820 0.063 0.000 1.972 209 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 209 A C 2.253 179.863 177.584 0.042 0.000 1.169 209 A CA 1.045 53.109 52.037 0.045 0.000 0.635 209 A CB -0.707 18.315 19.000 0.037 0.000 0.810 209 A HN 0.476 nan 8.150 nan 0.000 0.446 210 L N -0.898 120.322 121.223 -0.005 0.000 2.109 210 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 210 L C 2.562 179.500 176.870 0.113 0.000 1.086 210 L CA 1.400 56.254 54.840 0.025 0.000 0.760 210 L CB -0.478 41.454 42.059 -0.211 0.000 0.910 210 L HN 0.457 nan 8.230 nan 0.000 0.437 211 E N 0.052 120.253 120.200 0.002 0.000 2.077 211 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 211 E C 2.000 178.621 176.600 0.035 0.000 0.989 211 E CA 1.213 57.636 56.400 0.039 0.000 0.800 211 E CB -0.019 29.732 29.700 0.086 0.000 0.746 211 E HN 0.524 nan 8.360 nan 0.000 0.452 212 E N 0.435 120.662 120.200 0.044 0.000 2.208 212 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 212 E C 1.214 177.827 176.600 0.022 0.000 0.988 212 E CA 0.666 57.085 56.400 0.031 0.000 0.828 212 E CB -0.056 29.668 29.700 0.039 0.000 0.763 212 E HN 0.276 nan 8.360 nan 0.000 0.478 213 N N 0.183 118.911 118.700 0.048 0.000 2.336 213 N HA 0.091 4.830 4.740 -0.000 0.000 0.189 213 N C 1.462 176.973 175.510 0.002 0.000 1.113 213 N CA 0.209 53.293 53.050 0.058 0.000 0.858 213 N CB 0.364 38.919 38.487 0.114 0.000 0.970 213 N HN 0.050 nan 8.380 nan 0.000 0.471 214 A N 1.794 124.526 122.820 -0.145 0.000 1.849 214 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 214 A C 2.138 179.511 177.584 -0.352 0.000 1.202 214 A CA 1.392 53.071 52.037 -0.598 0.000 0.629 214 A CB -0.574 17.967 19.000 -0.765 0.000 0.834 214 A HN 0.244 nan 8.150 nan 0.000 0.447 215 E N -0.454 119.624 120.200 -0.204 0.000 2.065 215 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 215 E C 2.153 178.707 176.600 -0.076 0.000 1.016 215 E CA 2.189 58.516 56.400 -0.123 0.000 0.818 215 E CB -0.604 29.052 29.700 -0.074 0.000 0.749 215 E HN 0.570 nan 8.360 nan 0.000 0.453 216 T N 1.705 116.235 114.554 -0.040 0.000 2.652 216 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 216 T C 2.159 176.878 174.700 0.032 0.000 1.039 216 T CA 1.607 63.709 62.100 0.003 0.000 1.153 216 T CB -0.287 68.597 68.868 0.028 0.000 0.863 216 T HN 0.176 nan 8.240 nan 0.000 0.428 217 I N 0.757 121.359 120.570 0.053 0.000 2.099 217 I HA -0.161 4.009 4.170 -0.000 0.000 0.239 217 I C 2.434 178.577 176.117 0.045 0.000 1.066 217 I CA 1.027 62.403 61.300 0.126 0.000 1.324 217 I CB -0.393 37.761 38.000 0.256 0.000 1.037 217 I HN 0.183 nan 8.210 nan 0.000 0.401 218 L N 0.972 122.176 121.223 -0.033 0.000 2.079 218 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 218 L C 2.487 179.314 176.870 -0.072 0.000 1.081 218 L CA 1.835 56.635 54.840 -0.068 0.000 0.752 218 L CB -1.109 40.894 42.059 -0.092 0.000 0.896 218 L HN 0.308 nan 8.230 nan 0.000 0.433 219 K N -0.508 119.859 120.400 -0.054 0.000 2.026 219 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 219 K C 2.057 178.617 176.600 -0.066 0.000 1.048 219 K CA 1.504 57.760 56.287 -0.051 0.000 0.929 219 K CB 0.035 32.514 32.500 -0.036 0.000 0.713 219 K HN 0.278 nan 8.250 nan 0.000 0.439 220 A N 0.492 123.284 122.820 -0.046 0.000 1.902 220 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 220 A C 2.202 179.651 177.584 -0.225 0.000 1.181 220 A CA 1.599 53.577 52.037 -0.098 0.000 0.623 220 A CB -0.613 18.425 19.000 0.063 0.000 0.818 220 A HN 0.184 nan 8.150 nan 0.000 0.443 221 V N -0.232 119.572 119.914 -0.182 0.000 2.594 221 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 221 V C 2.456 178.437 176.094 -0.188 0.000 1.069 221 V CA 2.192 64.320 62.300 -0.286 0.000 1.082 221 V CB -0.766 30.749 31.823 -0.513 0.000 0.680 221 V HN 0.547 nan 8.190 nan 0.000 0.469 222 R N -0.402 120.017 120.500 -0.134 0.000 2.308 222 R HA 0.146 4.486 4.340 -0.000 0.000 0.202 222 R C 1.211 177.461 176.300 -0.084 0.000 0.898 222 R CA -0.288 55.760 56.100 -0.087 0.000 1.046 222 R CB 0.081 30.346 30.300 -0.058 0.000 1.026 222 R HN 0.562 nan 8.270 nan 0.000 0.512 223 R N 2.018 122.455 120.500 -0.105 0.000 2.784 223 R HA -0.004 4.336 4.340 -0.000 0.000 0.266 223 R C -0.416 175.831 176.300 -0.089 0.000 1.044 223 R CA -0.080 55.965 56.100 -0.092 0.000 1.151 223 R CB 0.424 30.665 30.300 -0.099 0.000 1.037 223 R HN -0.217 nan 8.270 nan 0.000 0.478 224 E N 2.455 122.614 120.200 -0.069 0.000 2.044 224 E HA 0.147 4.497 4.350 -0.000 0.000 0.282 224 E C -1.094 175.466 176.600 -0.067 0.000 1.031 224 E CA -0.626 55.738 56.400 -0.060 0.000 0.824 224 E CB 1.110 30.783 29.700 -0.044 0.000 1.076 224 E HN 0.459 nan 8.360 nan 0.000 0.395 225 V N 5.544 125.411 119.914 -0.077 0.000 2.439 225 V HA 0.108 4.228 4.120 -0.000 0.000 0.271 225 V C 0.552 176.606 176.094 -0.066 0.000 1.040 225 V CA -0.221 62.031 62.300 -0.081 0.000 1.002 225 V CB 0.724 32.490 31.823 -0.095 0.000 1.000 225 V HN 0.756 nan 8.190 nan 0.000 0.477 226 T N 8.647 123.165 114.554 -0.061 0.000 2.860 226 T HA 0.230 4.580 4.350 -0.000 0.000 0.299 226 T C -2.136 172.528 174.700 -0.060 0.000 1.045 226 T CA -0.629 61.440 62.100 -0.051 0.000 1.071 226 T CB 0.809 69.651 68.868 -0.043 0.000 0.985 226 T HN 0.569 nan 8.240 nan 0.000 0.537 227 P HA 0.194 nan 4.420 nan 0.000 0.268 227 P C 0.881 178.142 177.300 -0.065 0.000 1.204 227 P CA 0.318 63.383 63.100 -0.058 0.000 0.768 227 P CB 0.500 32.175 31.700 -0.042 0.000 0.842 228 G N 2.013 110.759 108.800 -0.089 0.000 2.217 228 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 228 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 228 G C 0.006 174.829 174.900 -0.128 0.000 0.990 228 G CA -0.097 44.949 45.100 -0.090 0.000 0.627 228 G HN 0.602 nan 8.290 nan 0.000 0.522 229 E N 0.209 120.326 120.200 -0.139 0.000 2.267 229 E HA 0.662 5.012 4.350 -0.000 0.000 0.258 229 E C -0.576 175.873 176.600 -0.251 0.000 1.074 229 E CA -0.873 55.450 56.400 -0.129 0.000 0.915 229 E CB 0.960 30.616 29.700 -0.073 0.000 1.186 229 E HN 0.364 nan 8.360 nan 0.000 0.439 230 H N 0.846 119.899 119.070 -0.027 0.000 2.529 230 H HA 0.147 4.703 4.556 -0.000 0.000 0.348 230 H C 0.593 175.875 175.328 -0.077 0.000 1.079 230 H CA -0.410 55.629 56.048 -0.014 0.000 1.198 230 H CB 1.819 31.589 29.762 0.014 0.000 1.521 230 H HN 0.579 nan 8.280 nan 0.000 0.514 231 R N 2.316 122.787 120.500 -0.049 0.000 2.140 231 R HA -0.169 4.171 4.340 -0.000 0.000 0.250 231 R C 0.243 176.267 176.300 -0.460 0.000 1.150 231 R CA 1.939 57.825 56.100 -0.356 0.000 0.966 231 R CB 0.021 29.934 30.300 -0.645 0.000 0.869 231 R HN 0.320 nan 8.270 nan 0.000 0.445 232 F N 1.155 121.160 119.950 0.092 0.000 2.639 232 F HA 0.280 4.807 4.527 -0.000 0.000 0.300 232 F C -0.096 175.673 175.800 -0.053 0.000 1.109 232 F CA -0.340 57.688 58.000 0.046 0.000 1.335 232 F CB 0.142 39.232 39.000 0.150 0.000 1.014 232 F HN -0.089 nan 8.300 nan 0.000 0.537 233 E N 0.236 120.472 120.200 0.061 0.000 2.376 233 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 233 E C 1.233 177.837 176.600 0.007 0.000 1.009 233 E CA 0.775 57.173 56.400 -0.003 0.000 0.902 233 E CB 0.505 30.216 29.700 0.019 0.000 0.972 233 E HN 0.458 nan 8.360 nan 0.000 0.439 234 G N 2.684 111.476 108.800 -0.014 0.000 2.254 234 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 234 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 234 G C 0.798 175.712 174.900 0.023 0.000 1.003 234 G CA 0.320 45.422 45.100 0.003 0.000 0.622 234 G HN 0.649 nan 8.290 nan 0.000 0.507 235 T N -1.835 112.750 114.554 0.052 0.000 3.393 235 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 235 T C 1.098 175.854 174.700 0.094 0.000 1.004 235 T CA 0.859 63.009 62.100 0.084 0.000 0.956 235 T CB 0.782 69.731 68.868 0.135 0.000 1.182 235 T HN 0.213 nan 8.240 nan 0.000 0.497 236 E N 1.908 122.113 120.200 0.007 0.000 2.077 236 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 236 E C 1.766 178.464 176.600 0.163 0.000 0.989 236 E CA 1.754 58.139 56.400 -0.026 0.000 0.800 236 E CB -0.109 29.314 29.700 -0.462 0.000 0.746 236 E HN 0.650 nan 8.360 nan 0.000 0.452 237 E N 0.589 120.841 120.200 0.087 0.000 2.106 237 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 237 E C 1.981 178.634 176.600 0.089 0.000 0.984 237 E CA 0.733 57.189 56.400 0.094 0.000 0.806 237 E CB -0.257 29.475 29.700 0.054 0.000 0.750 237 E HN 0.269 nan 8.360 nan 0.000 0.458 238 I N 0.273 120.892 120.570 0.082 0.000 2.179 238 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 238 I C 2.180 178.346 176.117 0.082 0.000 1.088 238 I CA 0.769 62.115 61.300 0.077 0.000 1.357 238 I CB -0.180 37.869 38.000 0.081 0.000 1.051 238 I HN 0.111 nan 8.210 nan 0.000 0.409 239 L N 0.967 122.249 121.223 0.098 0.000 2.083 239 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 239 L C 2.451 179.335 176.870 0.023 0.000 1.083 239 L CA 1.857 56.731 54.840 0.057 0.000 0.752 239 L CB -0.599 41.458 42.059 -0.003 0.000 0.899 239 L HN 0.098 nan 8.230 nan 0.000 0.433 240 K N -1.051 119.393 120.400 0.073 0.000 2.025 240 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 240 K C 2.014 178.615 176.600 0.002 0.000 1.049 240 K CA 1.161 57.457 56.287 0.015 0.000 0.933 240 K CB -0.181 32.377 32.500 0.096 0.000 0.714 240 K HN 0.377 nan 8.250 nan 0.000 0.438 241 A N 1.084 123.920 122.820 0.027 0.000 1.933 241 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 241 A C 2.105 179.691 177.584 0.002 0.000 1.175 241 A CA 1.435 53.482 52.037 0.016 0.000 0.628 241 A CB -0.405 18.611 19.000 0.027 0.000 0.814 241 A HN 0.212 nan 8.150 nan 0.000 0.444 242 R N -0.153 120.350 120.500 0.006 0.000 2.062 242 R HA 0.070 4.410 4.340 -0.000 0.000 0.231 242 R C 1.962 178.236 176.300 -0.043 0.000 1.136 242 R CA 1.637 57.730 56.100 -0.011 0.000 0.948 242 R CB -0.582 29.726 30.300 0.013 0.000 0.845 242 R HN 0.600 nan 8.270 nan 0.000 0.430 243 I N -0.017 120.519 120.570 -0.056 0.000 2.226 243 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 243 I C 1.585 177.661 176.117 -0.068 0.000 1.100 243 I CA 0.872 62.120 61.300 -0.087 0.000 1.374 243 I CB -0.205 37.722 38.000 -0.120 0.000 1.057 243 I HN 0.110 nan 8.210 nan 0.000 0.413 244 L N 0.684 121.874 121.223 -0.055 0.000 2.201 244 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 244 L C 2.614 179.475 176.870 -0.016 0.000 1.105 244 L CA 1.611 56.427 54.840 -0.040 0.000 0.775 244 L CB -0.969 41.067 42.059 -0.038 0.000 0.913 244 L HN 0.165 nan 8.230 nan 0.000 0.440 245 A N -1.792 121.020 122.820 -0.013 0.000 1.902 245 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 245 A C 2.605 180.206 177.584 0.028 0.000 1.181 245 A CA 2.055 54.095 52.037 0.004 0.000 0.623 245 A CB -0.790 18.206 19.000 -0.007 0.000 0.818 245 A HN 0.395 nan 8.150 nan 0.000 0.443 246 S N -0.739 114.964 115.700 0.005 0.000 2.345 246 S HA 0.047 4.517 4.470 -0.000 0.000 0.219 246 S C 2.253 176.889 174.600 0.061 0.000 1.031 246 S CA 1.418 59.634 58.200 0.027 0.000 0.984 246 S CB -0.540 62.647 63.200 -0.021 0.000 0.874 246 S HN 0.813 nan 8.310 nan 0.000 0.451 247 A N 2.190 125.019 122.820 0.015 0.000 1.873 247 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 247 A C 2.200 179.803 177.584 0.033 0.000 1.193 247 A CA 2.052 54.094 52.037 0.008 0.000 0.629 247 A CB -0.974 18.011 19.000 -0.025 0.000 0.826 247 A HN 0.642 nan 8.150 nan 0.000 0.447 248 R N -1.430 119.092 120.500 0.036 0.000 2.103 248 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 248 R C 2.305 178.661 176.300 0.095 0.000 1.142 248 R CA 1.935 58.062 56.100 0.045 0.000 0.960 248 R CB -0.555 29.762 30.300 0.029 0.000 0.858 248 R HN 0.811 nan 8.270 nan 0.000 0.439 249 H N 0.419 119.516 119.070 0.045 0.000 2.353 249 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 249 H C 1.885 177.281 175.328 0.112 0.000 1.090 249 H CA 2.116 58.223 56.048 0.099 0.000 1.327 249 H CB 0.141 29.945 29.762 0.069 0.000 1.383 249 H HN 0.081 nan 8.280 nan 0.000 0.508 250 K N 0.875 121.335 120.400 0.100 0.000 2.057 250 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 250 K C 2.306 178.883 176.600 -0.037 0.000 1.049 250 K CA 1.468 57.771 56.287 0.026 0.000 0.931 250 K CB -0.505 32.024 32.500 0.048 0.000 0.714 250 K HN 0.283 nan 8.250 nan 0.000 0.440 251 A N -0.277 122.538 122.820 -0.008 0.000 1.902 251 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 251 A C 2.193 179.768 177.584 -0.016 0.000 1.181 251 A CA 1.603 53.630 52.037 -0.017 0.000 0.623 251 A CB -1.028 17.970 19.000 -0.002 0.000 0.818 251 A HN 0.560 nan 8.150 nan 0.000 0.443 252 Y N 0.814 121.034 120.300 -0.133 0.000 2.114 252 Y HA -0.189 4.361 4.550 -0.000 0.000 0.284 252 Y C 2.309 178.104 175.900 -0.174 0.000 1.143 252 Y CA 1.942 59.952 58.100 -0.149 0.000 1.135 252 Y CB -0.679 37.679 38.460 -0.170 0.000 0.980 252 Y HN 0.043 nan 8.280 nan 0.000 0.499 253 V N -0.578 119.073 119.914 -0.437 0.000 2.332 253 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 253 V C 2.422 178.330 176.094 -0.310 0.000 1.055 253 V CA 1.897 63.915 62.300 -0.470 0.000 1.038 253 V CB -0.919 30.715 31.823 -0.315 0.000 0.651 253 V HN 0.388 nan 8.190 nan 0.000 0.450 254 V N -0.425 119.368 119.914 -0.201 0.000 2.548 254 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 254 V C 2.338 178.348 176.094 -0.139 0.000 1.055 254 V CA 2.096 64.314 62.300 -0.137 0.000 1.065 254 V CB -0.193 31.577 31.823 -0.088 0.000 0.681 254 V HN 0.564 nan 8.190 nan 0.000 0.462 255 S N -0.189 115.417 115.700 -0.157 0.000 2.527 255 S HA 0.248 4.718 4.470 -0.000 0.000 0.222 255 S C 1.035 175.538 174.600 -0.162 0.000 0.985 255 S CA 0.520 58.645 58.200 -0.125 0.000 0.921 255 S CB -0.027 63.129 63.200 -0.073 0.000 0.772 255 S HN 0.519 nan 8.310 nan 0.000 0.529 256 A N 1.477 124.130 122.820 -0.279 0.000 2.316 256 A HA 0.485 4.804 4.320 -0.000 0.000 0.311 256 A C 0.405 177.873 177.584 -0.194 0.000 1.339 256 A CA -0.480 51.383 52.037 -0.290 0.000 0.960 256 A CB 0.305 18.966 19.000 -0.565 0.000 1.152 256 A HN 0.151 nan 8.150 nan 0.000 0.547 257 D N 1.419 121.745 120.400 -0.123 0.000 3.041 257 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 257 D C 0.330 176.591 176.300 -0.065 0.000 1.432 257 D CA 0.825 54.772 54.000 -0.089 0.000 1.469 257 D CB -0.040 40.718 40.800 -0.070 0.000 1.051 257 D HN 0.803 nan 8.370 nan 0.000 0.203 258 E N 1.955 122.126 120.200 -0.048 0.000 1.745 258 E HA -0.329 4.021 4.350 -0.000 0.000 0.166 258 E C -0.450 176.130 176.600 -0.033 0.000 1.247 258 E CA 0.739 57.118 56.400 -0.035 0.000 0.566 258 E CB -1.208 28.475 29.700 -0.028 0.000 1.034 258 E HN 0.334 nan 8.360 nan 0.000 0.278 259 R N -0.124 120.356 120.500 -0.034 0.000 1.827 259 R HA -0.198 4.142 4.340 -0.000 0.000 0.385 259 R C -0.492 175.785 176.300 -0.038 0.000 1.215 259 R CA 1.536 57.618 56.100 -0.031 0.000 0.985 259 R CB -1.293 28.993 30.300 -0.023 0.000 2.989 259 R HN 0.669 nan 8.270 nan 0.000 0.489 260 E N 2.633 122.808 120.200 -0.043 0.000 2.489 260 E HA 0.293 4.643 4.350 -0.000 0.000 0.208 260 E C 1.389 177.964 176.600 -0.040 0.000 0.814 260 E CA 1.868 58.238 56.400 -0.050 0.000 1.348 260 E CB 0.334 29.988 29.700 -0.077 0.000 1.334 260 E HN 1.090 nan 8.360 nan 0.000 0.672 261 G N 0.086 108.865 108.800 -0.035 0.000 2.900 261 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.223 261 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.223 261 G C 0.838 175.722 174.900 -0.026 0.000 1.293 261 G CA 0.167 45.251 45.100 -0.027 0.000 0.792 261 G HN 1.198 nan 8.290 nan 0.000 0.527 262 G N -1.275 107.506 108.800 -0.031 0.000 4.504 262 G HA2 0.450 4.410 3.960 -0.000 0.000 0.229 262 G HA3 0.450 4.410 3.960 -0.000 0.000 0.229 262 G C 0.604 175.488 174.900 -0.027 0.000 3.132 262 G CA 0.511 45.595 45.100 -0.026 0.000 0.731 262 G HN 1.262 nan 8.290 nan 0.000 0.253 263 L N 0.268 121.462 121.223 -0.047 0.000 2.191 263 L HA 0.184 4.524 4.340 -0.000 0.000 0.212 263 L C 2.563 179.410 176.870 -0.040 0.000 1.103 263 L CA 1.837 56.649 54.840 -0.048 0.000 0.769 263 L CB -0.129 41.869 42.059 -0.101 0.000 0.908 263 L HN 0.233 nan 8.230 nan 0.000 0.438 264 R N -0.333 120.135 120.500 -0.054 0.000 2.148 264 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 264 R C 2.121 178.412 176.300 -0.015 0.000 1.103 264 R CA 0.835 56.908 56.100 -0.045 0.000 0.983 264 R CB -1.012 29.256 30.300 -0.054 0.000 0.874 264 R HN 0.435 nan 8.270 nan 0.000 0.451 265 N N 0.636 119.334 118.700 -0.005 0.000 2.104 265 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 265 N C 1.491 177.026 175.510 0.043 0.000 1.024 265 N CA 1.239 54.297 53.050 0.014 0.000 0.853 265 N CB -0.025 38.473 38.487 0.019 0.000 1.008 265 N HN 0.219 nan 8.380 nan 0.000 0.424 266 L N 0.965 122.223 121.223 0.059 0.000 2.261 266 L HA -0.138 4.202 4.340 -0.000 0.000 0.216 266 L C 2.135 179.087 176.870 0.137 0.000 1.114 266 L CA 0.507 55.407 54.840 0.100 0.000 0.777 266 L CB -0.366 41.745 42.059 0.085 0.000 0.910 266 L HN 0.183 nan 8.230 nan 0.000 0.440 267 L N -0.398 120.878 121.223 0.088 0.000 2.362 267 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 267 L C 1.357 178.202 176.870 -0.042 0.000 1.134 267 L CA 1.025 55.903 54.840 0.063 0.000 0.807 267 L CB -0.454 41.612 42.059 0.012 0.000 0.927 267 L HN 0.403 nan 8.230 nan 0.000 0.447 268 N N -1.305 117.375 118.700 -0.033 0.000 2.383 268 N HA -0.076 4.664 4.740 -0.000 0.000 0.192 268 N C 0.001 175.577 175.510 0.110 0.000 1.141 268 N CA -0.363 52.617 53.050 -0.117 0.000 0.851 268 N CB 0.115 38.562 38.487 -0.068 0.000 0.976 268 N HN 0.231 nan 8.380 nan 0.000 0.465 269 W N 1.434 122.756 121.300 0.037 0.000 2.322 269 W HA 0.177 4.837 4.660 -0.000 0.000 0.328 269 W C 1.260 177.860 176.519 0.135 0.000 1.395 269 W CA 1.111 58.497 57.345 0.069 0.000 1.267 269 W CB 0.046 29.537 29.460 0.052 0.000 1.259 269 W HN 0.251 nan 8.180 nan 0.000 0.560 270 G N 3.510 111.884 108.800 -0.711 0.000 2.179 270 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.260 270 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.260 270 G C 0.710 175.343 174.900 -0.444 0.000 0.977 270 G CA 0.695 45.342 45.100 -0.755 0.000 0.641 270 G HN 0.716 nan 8.290 nan 0.000 0.533 271 H N 0.218 119.061 119.070 -0.379 0.000 2.562 271 H HA 0.339 4.895 4.556 -0.000 0.000 0.267 271 H C 2.667 177.726 175.328 -0.449 0.000 0.959 271 H CA 1.293 57.043 56.048 -0.498 0.000 1.204 271 H CB 0.259 29.672 29.762 -0.583 0.000 1.430 271 H HN 0.394 nan 8.280 nan 0.000 0.545 272 S N 0.400 116.007 115.700 -0.155 0.000 2.343 272 S HA -0.108 4.362 4.470 -0.000 0.000 0.219 272 S C 1.976 176.525 174.600 -0.086 0.000 1.033 272 S CA 1.187 59.333 58.200 -0.089 0.000 1.014 272 S CB -0.019 63.152 63.200 -0.048 0.000 0.915 272 S HN 0.282 nan 8.310 nan 0.000 0.435 273 I N 1.543 122.037 120.570 -0.125 0.000 2.333 273 I HA -0.021 4.148 4.170 -0.000 0.000 0.246 273 I C 2.730 178.773 176.117 -0.123 0.000 1.106 273 I CA 1.202 62.435 61.300 -0.111 0.000 1.411 273 I CB -2.098 35.821 38.000 -0.134 0.000 1.082 273 I HN 0.355 nan 8.210 nan 0.000 0.420 274 G N 0.355 109.029 108.800 -0.210 0.000 2.469 274 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.219 274 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.219 274 G C 1.595 176.458 174.900 -0.063 0.000 1.150 274 G CA 0.855 45.813 45.100 -0.237 0.000 0.763 274 G HN 0.476 nan 8.290 nan 0.000 0.561 275 H N 0.078 119.096 119.070 -0.088 0.000 2.395 275 H HA 0.144 4.700 4.556 -0.000 0.000 0.299 275 H C 2.972 178.285 175.328 -0.025 0.000 1.070 275 H CA 0.345 56.385 56.048 -0.014 0.000 1.356 275 H CB 0.203 29.989 29.762 0.041 0.000 1.401 275 H HN 0.445 nan 8.280 nan 0.000 0.524 276 A N 1.227 124.099 122.820 0.086 0.000 1.877 276 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 276 A C 2.352 179.944 177.584 0.014 0.000 1.186 276 A CA 1.275 53.331 52.037 0.031 0.000 0.620 276 A CB -0.700 18.302 19.000 0.004 0.000 0.822 276 A HN 0.286 nan 8.150 nan 0.000 0.443 277 I N -0.594 119.969 120.570 -0.012 0.000 2.163 277 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 277 I C 2.593 178.703 176.117 -0.011 0.000 1.085 277 I CA 1.948 63.230 61.300 -0.029 0.000 1.347 277 I CB -0.355 37.608 38.000 -0.062 0.000 1.044 277 I HN 0.567 nan 8.210 nan 0.000 0.408 278 E N 1.312 121.515 120.200 0.004 0.000 2.153 278 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 278 E C 2.194 178.805 176.600 0.018 0.000 0.988 278 E CA 1.214 57.626 56.400 0.019 0.000 0.811 278 E CB -0.040 29.698 29.700 0.063 0.000 0.746 278 E HN 0.492 nan 8.360 nan 0.000 0.466 279 A N 0.526 123.358 122.820 0.019 0.000 2.024 279 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 279 A C 1.987 179.584 177.584 0.022 0.000 1.164 279 A CA 1.246 53.292 52.037 0.015 0.000 0.643 279 A CB -0.366 18.645 19.000 0.019 0.000 0.806 279 A HN 0.365 nan 8.150 nan 0.000 0.451 280 I N -1.265 119.317 120.570 0.020 0.000 2.685 280 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 280 I C 1.964 178.088 176.117 0.013 0.000 1.102 280 I CA 0.490 61.802 61.300 0.020 0.000 1.442 280 I CB -0.293 37.715 38.000 0.013 0.000 1.194 280 I HN 0.162 nan 8.210 nan 0.000 0.448 281 L N 0.264 121.490 121.223 0.005 0.000 2.376 281 L HA -0.015 4.325 4.340 -0.000 0.000 0.219 281 L C 1.424 178.300 176.870 0.009 0.000 1.133 281 L CA 0.365 55.208 54.840 0.005 0.000 0.816 281 L CB -0.716 41.341 42.059 -0.005 0.000 0.933 281 L HN 0.240 nan 8.230 nan 0.000 0.449 282 T N 1.114 115.675 114.554 0.011 0.000 2.900 282 T HA 0.105 4.455 4.350 -0.000 0.000 0.307 282 T C -1.378 173.329 174.700 0.011 0.000 1.065 282 T CA -1.210 60.898 62.100 0.013 0.000 1.105 282 T CB 1.073 69.949 68.868 0.013 0.000 0.979 282 T HN 0.034 nan 8.240 nan 0.000 0.544 283 P HA 0.108 nan 4.420 nan 0.000 0.255 283 P C 0.770 178.078 177.300 0.014 0.000 1.248 283 P CA 0.230 63.337 63.100 0.011 0.000 0.807 283 P CB 0.400 32.105 31.700 0.008 0.000 1.150 284 Q N 0.065 119.873 119.800 0.013 0.000 2.061 284 Q HA -0.051 4.288 4.340 -0.000 0.000 0.204 284 Q C 1.012 177.021 176.000 0.015 0.000 0.984 284 Q CA 1.189 57.000 55.803 0.014 0.000 0.846 284 Q CB -0.388 28.358 28.738 0.013 0.000 0.902 284 Q HN 0.274 nan 8.270 nan 0.000 0.421 285 I N 1.186 121.763 120.570 0.013 0.000 2.359 285 I HA 0.183 4.353 4.170 -0.000 0.000 0.294 285 I C 0.170 176.299 176.117 0.019 0.000 0.987 285 I CA -0.716 60.591 61.300 0.011 0.000 1.225 285 I CB 0.626 38.626 38.000 0.000 0.000 1.366 285 I HN 0.113 nan 8.210 nan 0.000 0.466 286 L N 4.301 125.538 121.223 0.024 0.000 2.472 286 L HA 0.096 4.436 4.340 -0.000 0.000 0.260 286 L C 1.797 178.699 176.870 0.053 0.000 1.209 286 L CA -0.326 54.541 54.840 0.045 0.000 0.817 286 L CB 0.044 42.131 42.059 0.046 0.000 1.106 286 L HN 0.611 nan 8.230 nan 0.000 0.479 287 H N 1.182 120.244 119.070 -0.013 0.000 2.290 287 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 287 H C 1.798 177.101 175.328 -0.041 0.000 1.087 287 H CA 2.070 58.108 56.048 -0.016 0.000 1.291 287 H CB -0.135 29.630 29.762 0.004 0.000 1.369 287 H HN 0.760 nan 8.280 nan 0.000 0.492 288 G N -0.127 108.636 108.800 -0.062 0.000 2.422 288 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 288 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 288 G C 1.530 176.343 174.900 -0.144 0.000 1.146 288 G CA 0.804 45.822 45.100 -0.137 0.000 0.769 288 G HN 0.561 nan 8.290 nan 0.000 0.547 289 E N -0.404 119.748 120.200 -0.081 0.000 2.077 289 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 289 E C 2.566 179.101 176.600 -0.109 0.000 0.989 289 E CA 1.088 57.449 56.400 -0.065 0.000 0.800 289 E CB -0.237 29.449 29.700 -0.024 0.000 0.746 289 E HN 0.442 nan 8.360 nan 0.000 0.452 290 C N 0.343 119.558 119.300 -0.142 0.000 2.457 290 C HA -0.035 4.424 4.460 -0.000 0.000 0.278 290 C C 2.728 177.560 174.990 -0.263 0.000 1.309 290 C CA 0.113 59.032 59.018 -0.165 0.000 1.735 290 C CB -0.492 27.171 27.740 -0.129 0.000 1.992 290 C HN 0.250 nan 8.230 nan 0.000 0.493 291 V N 1.457 121.130 119.914 -0.400 0.000 2.515 291 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 291 V C 2.667 178.539 176.094 -0.370 0.000 1.058 291 V CA 1.999 63.983 62.300 -0.526 0.000 1.064 291 V CB -1.188 30.195 31.823 -0.734 0.000 0.675 291 V HN 0.587 nan 8.190 nan 0.000 0.461 292 A N 0.426 123.097 122.820 -0.248 0.000 1.865 292 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 292 A C 2.163 179.648 177.584 -0.165 0.000 1.191 292 A CA 2.067 54.006 52.037 -0.164 0.000 0.623 292 A CB -0.562 18.384 19.000 -0.089 0.000 0.826 292 A HN 0.491 nan 8.150 nan 0.000 0.444 293 I N -0.229 120.252 120.570 -0.150 0.000 2.264 293 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 293 I C 2.655 178.666 176.117 -0.177 0.000 1.111 293 I CA 1.111 62.333 61.300 -0.129 0.000 1.382 293 I CB -0.695 37.243 38.000 -0.104 0.000 1.060 293 I HN 0.416 nan 8.210 nan 0.000 0.418 294 G N 0.644 109.298 108.800 -0.243 0.000 2.422 294 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 294 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 294 G C 1.743 176.401 174.900 -0.403 0.000 1.146 294 G CA 0.451 45.373 45.100 -0.296 0.000 0.769 294 G HN 0.225 nan 8.290 nan 0.000 0.547 295 M N -0.019 119.287 119.600 -0.491 0.000 2.117 295 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 295 M C 2.696 178.789 176.300 -0.344 0.000 1.065 295 M CA 0.978 55.835 55.300 -0.737 0.000 1.114 295 M CB -0.328 31.902 32.600 -0.616 0.000 1.361 295 M HN 0.119 nan 8.290 nan 0.000 0.408 296 V N 0.233 120.050 119.914 -0.161 0.000 2.261 296 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 296 V C 2.317 178.386 176.094 -0.042 0.000 1.047 296 V CA 1.722 63.997 62.300 -0.042 0.000 1.015 296 V CB -0.628 31.179 31.823 -0.027 0.000 0.642 296 V HN 0.330 nan 8.190 nan 0.000 0.446 297 K N 0.441 120.788 120.400 -0.089 0.000 2.009 297 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 297 K C 2.105 178.674 176.600 -0.051 0.000 1.049 297 K CA 1.661 57.905 56.287 -0.071 0.000 0.929 297 K CB -0.509 31.934 32.500 -0.095 0.000 0.714 297 K HN 0.545 nan 8.250 nan 0.000 0.440 298 E N -0.485 119.653 120.200 -0.102 0.000 2.204 298 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 298 E C 1.818 178.499 176.600 0.135 0.000 0.990 298 E CA 0.932 57.314 56.400 -0.031 0.000 0.821 298 E CB -0.073 29.516 29.700 -0.184 0.000 0.750 298 E HN 0.356 nan 8.360 nan 0.000 0.477 299 A N 1.248 124.163 122.820 0.158 0.000 1.897 299 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 299 A C 2.073 179.735 177.584 0.130 0.000 1.181 299 A CA 0.999 53.188 52.037 0.252 0.000 0.620 299 A CB -0.176 18.985 19.000 0.269 0.000 0.821 299 A HN 0.038 nan 8.150 nan 0.000 0.443 300 E N -0.234 120.013 120.200 0.079 0.000 2.077 300 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 300 E C 1.961 178.606 176.600 0.075 0.000 0.989 300 E CA 1.135 57.571 56.400 0.059 0.000 0.800 300 E CB -0.460 29.255 29.700 0.025 0.000 0.746 300 E HN 0.465 nan 8.360 nan 0.000 0.452 301 L N 0.879 122.141 121.223 0.064 0.000 1.990 301 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 301 L C 2.227 179.158 176.870 0.101 0.000 1.072 301 L CA 2.568 57.456 54.840 0.080 0.000 0.755 301 L CB -0.991 41.099 42.059 0.051 0.000 0.889 301 L HN 0.077 nan 8.230 nan 0.000 0.432 302 A N -0.609 122.257 122.820 0.077 0.000 1.978 302 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 302 A C 2.558 180.142 177.584 -0.000 0.000 1.170 302 A CA 1.871 53.920 52.037 0.019 0.000 0.636 302 A CB -0.710 18.311 19.000 0.035 0.000 0.810 302 A HN 0.559 nan 8.150 nan 0.000 0.448 303 R N -1.400 119.124 120.500 0.040 0.000 2.090 303 R HA -0.173 4.167 4.340 -0.000 0.000 0.228 303 R C 2.124 178.442 176.300 0.032 0.000 1.110 303 R CA 1.700 57.815 56.100 0.025 0.000 0.973 303 R CB -0.435 29.890 30.300 0.041 0.000 0.869 303 R HN 0.735 nan 8.270 nan 0.000 0.440 304 H N 0.429 119.487 119.070 -0.020 0.000 2.421 304 H HA -0.029 4.527 4.556 -0.000 0.000 0.298 304 H C 1.397 176.704 175.328 -0.034 0.000 1.087 304 H CA 1.548 57.584 56.048 -0.021 0.000 1.330 304 H CB -0.056 29.697 29.762 -0.014 0.000 1.388 304 H HN 0.173 nan 8.280 nan 0.000 0.526 305 L N -0.337 120.820 121.223 -0.111 0.000 2.627 305 L HA 0.208 4.548 4.340 -0.000 0.000 0.232 305 L C 1.333 178.101 176.870 -0.170 0.000 1.150 305 L CA 0.349 55.082 54.840 -0.178 0.000 0.917 305 L CB -0.123 41.866 42.059 -0.117 0.000 1.104 305 L HN 0.602 nan 8.230 nan 0.000 0.445 306 G N 0.746 109.463 108.800 -0.139 0.000 2.249 306 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 306 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 306 G C 0.641 175.478 174.900 -0.105 0.000 1.036 306 G CA 0.595 45.632 45.100 -0.106 0.000 0.824 306 G HN 0.481 nan 8.290 nan 0.000 0.504 307 I N -1.725 118.768 120.570 -0.129 0.000 3.790 307 I HA 0.336 4.506 4.170 -0.000 0.000 0.305 307 I C 0.761 176.831 176.117 -0.078 0.000 1.253 307 I CA -0.003 61.206 61.300 -0.153 0.000 1.355 307 I CB 0.389 38.184 38.000 -0.341 0.000 1.137 307 I HN 0.196 nan 8.210 nan 0.000 0.435 308 L N 1.309 122.497 121.223 -0.058 0.000 2.341 308 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 308 L C -0.222 176.632 176.870 -0.026 0.000 1.005 308 L CA -0.582 54.236 54.840 -0.037 0.000 0.818 308 L CB 1.207 43.254 42.059 -0.020 0.000 1.259 308 L HN -0.180 nan 8.230 nan 0.000 0.418 309 K N 2.296 122.679 120.400 -0.029 0.000 2.382 309 K HA 0.334 4.654 4.320 -0.000 0.000 0.275 309 K C 1.198 177.791 176.600 -0.013 0.000 1.009 309 K CA 0.977 57.252 56.287 -0.022 0.000 0.970 309 K CB 1.012 33.496 32.500 -0.026 0.000 0.934 309 K HN 0.763 nan 8.250 nan 0.000 0.479 310 G N 1.348 110.146 108.800 -0.003 0.000 2.479 310 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 310 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 310 G C 1.121 176.025 174.900 0.007 0.000 1.115 310 G CA 0.680 45.784 45.100 0.007 0.000 0.757 310 G HN 0.425 nan 8.290 nan 0.000 0.560 311 V N 1.059 120.972 119.914 -0.002 0.000 2.548 311 V HA -0.053 4.067 4.120 -0.000 0.000 0.249 311 V C 3.190 179.278 176.094 -0.010 0.000 1.055 311 V CA 1.710 64.010 62.300 -0.001 0.000 1.065 311 V CB -0.417 31.403 31.823 -0.005 0.000 0.681 311 V HN 0.460 nan 8.190 nan 0.000 0.462 312 A N -0.124 122.676 122.820 -0.033 0.000 1.930 312 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 312 A C 2.366 179.935 177.584 -0.025 0.000 1.175 312 A CA 1.737 53.730 52.037 -0.073 0.000 0.627 312 A CB -0.504 18.432 19.000 -0.106 0.000 0.815 312 A HN 0.332 nan 8.150 nan 0.000 0.443 313 V N -0.016 119.907 119.914 0.015 0.000 2.295 313 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 313 V C 2.772 178.906 176.094 0.068 0.000 1.049 313 V CA 2.398 64.732 62.300 0.056 0.000 1.024 313 V CB -0.955 30.898 31.823 0.051 0.000 0.648 313 V HN 0.549 nan 8.190 nan 0.000 0.447 314 S N -0.494 115.237 115.700 0.052 0.000 2.382 314 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 314 S C 2.086 176.742 174.600 0.092 0.000 1.027 314 S CA 1.532 59.770 58.200 0.062 0.000 0.991 314 S CB -0.318 62.910 63.200 0.046 0.000 0.823 314 S HN 0.544 nan 8.310 nan 0.000 0.469 315 R N 0.680 121.235 120.500 0.092 0.000 2.066 315 R HA 0.057 4.396 4.340 -0.000 0.000 0.232 315 R C 2.232 178.707 176.300 0.290 0.000 1.131 315 R CA 1.290 57.489 56.100 0.166 0.000 0.955 315 R CB -0.529 29.832 30.300 0.101 0.000 0.851 315 R HN 0.380 nan 8.270 nan 0.000 0.432 316 I N 0.438 121.150 120.570 0.237 0.000 2.208 316 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 316 I C 2.234 178.509 176.117 0.264 0.000 1.097 316 I CA 1.280 62.788 61.300 0.347 0.000 1.363 316 I CB -0.270 37.888 38.000 0.262 0.000 1.051 316 I HN 0.009 nan 8.210 nan 0.000 0.413 317 V N 0.726 120.744 119.914 0.173 0.000 2.323 317 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 317 V C 2.464 178.631 176.094 0.121 0.000 1.041 317 V CA 1.563 63.936 62.300 0.122 0.000 1.025 317 V CB -0.592 31.281 31.823 0.084 0.000 0.656 317 V HN 0.342 nan 8.190 nan 0.000 0.451 318 K N -0.651 119.827 120.400 0.129 0.000 2.148 318 K HA -0.123 4.196 4.320 -0.000 0.000 0.204 318 K C 2.246 178.920 176.600 0.122 0.000 1.050 318 K CA 1.503 57.854 56.287 0.108 0.000 0.942 318 K CB -1.225 31.334 32.500 0.099 0.000 0.724 318 K HN 0.520 nan 8.250 nan 0.000 0.446 319 C N 1.244 120.650 119.300 0.176 0.000 2.446 319 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 319 C C 2.728 177.850 174.990 0.220 0.000 1.275 319 C CA 0.384 59.504 59.018 0.170 0.000 1.727 319 C CB -1.010 26.793 27.740 0.105 0.000 2.010 319 C HN 0.359 nan 8.230 nan 0.000 0.486 320 L N 1.093 122.423 121.223 0.178 0.000 1.994 320 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 320 L C 2.998 179.960 176.870 0.153 0.000 1.071 320 L CA 1.783 56.716 54.840 0.155 0.000 0.745 320 L CB -0.896 41.224 42.059 0.102 0.000 0.892 320 L HN 0.383 nan 8.230 nan 0.000 0.431 321 A N 0.064 122.950 122.820 0.109 0.000 1.933 321 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 321 A C 2.521 180.141 177.584 0.059 0.000 1.175 321 A CA 1.702 53.785 52.037 0.076 0.000 0.628 321 A CB -0.736 18.297 19.000 0.055 0.000 0.814 321 A HN 0.415 nan 8.150 nan 0.000 0.444 322 A N -1.818 121.031 122.820 0.047 0.000 1.978 322 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 322 A C 1.869 179.359 177.584 -0.158 0.000 1.170 322 A CA 1.493 53.493 52.037 -0.062 0.000 0.636 322 A CB -0.662 18.277 19.000 -0.100 0.000 0.810 322 A HN 0.609 nan 8.150 nan 0.000 0.448 323 Y N -1.101 119.221 120.300 0.036 0.000 2.466 323 Y HA 0.342 4.892 4.550 -0.000 0.000 0.272 323 Y C 1.765 177.709 175.900 0.074 0.000 1.169 323 Y CA 0.398 58.536 58.100 0.064 0.000 1.285 323 Y CB 0.232 38.733 38.460 0.068 0.000 1.078 323 Y HN 0.455 nan 8.280 nan 0.000 0.523 324 G N 0.332 109.218 108.800 0.144 0.000 2.141 324 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 324 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 324 G C -0.130 174.831 174.900 0.102 0.000 0.984 324 G CA -0.173 44.991 45.100 0.107 0.000 0.660 324 G HN 0.213 nan 8.290 nan 0.000 0.525 325 L N 1.937 123.225 121.223 0.108 0.000 2.357 325 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 325 L C -1.357 175.538 176.870 0.043 0.000 1.080 325 L CA -2.290 52.590 54.840 0.067 0.000 0.803 325 L CB 1.245 43.337 42.059 0.056 0.000 1.174 325 L HN -0.035 nan 8.230 nan 0.000 0.443 326 P HA 0.078 nan 4.420 nan 0.000 0.275 326 P C -0.103 177.197 177.300 -0.001 0.000 1.228 326 P CA -0.250 62.855 63.100 0.009 0.000 0.786 326 P CB 1.072 32.771 31.700 -0.002 0.000 0.927 327 T N -2.407 112.149 114.554 0.004 0.000 3.145 327 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 327 T C 0.279 174.973 174.700 -0.010 0.000 1.003 327 T CA -0.277 61.822 62.100 -0.000 0.000 0.901 327 T CB -0.485 68.396 68.868 0.021 0.000 1.112 327 T HN 0.579 nan 8.240 nan 0.000 0.535 328 S N -0.006 115.685 115.700 -0.014 0.000 2.547 328 S HA 0.507 4.977 4.470 -0.000 0.000 0.270 328 S C 0.134 174.721 174.600 -0.021 0.000 1.150 328 S CA -0.937 57.252 58.200 -0.018 0.000 0.850 328 S CB 0.809 64.006 63.200 -0.006 0.000 1.118 328 S HN 0.118 nan 8.310 nan 0.000 0.461 329 L N 1.255 122.461 121.223 -0.028 0.000 2.465 329 L HA 0.226 4.566 4.340 -0.000 0.000 0.224 329 L C 1.586 178.449 176.870 -0.011 0.000 1.145 329 L CA 0.724 55.545 54.840 -0.032 0.000 0.834 329 L CB -0.280 41.745 42.059 -0.056 0.000 0.944 329 L HN 0.649 nan 8.230 nan 0.000 0.451 330 K N -0.311 120.089 120.400 0.000 0.000 2.576 330 K HA 0.078 4.398 4.320 -0.000 0.000 0.209 330 K C -0.023 176.584 176.600 0.012 0.000 1.049 330 K CA -0.221 56.074 56.287 0.015 0.000 1.140 330 K CB 0.185 32.699 32.500 0.022 0.000 0.871 330 K HN 0.111 nan 8.250 nan 0.000 0.479 331 D N 0.978 121.382 120.400 0.007 0.000 2.487 331 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 331 D C 1.073 177.380 176.300 0.012 0.000 1.154 331 D CA 0.046 54.051 54.000 0.009 0.000 0.876 331 D CB 1.226 42.030 40.800 0.006 0.000 1.161 331 D HN 0.247 nan 8.370 nan 0.000 0.478 332 A N 6.007 128.835 122.820 0.013 0.000 1.915 332 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 332 A C 2.173 179.764 177.584 0.013 0.000 1.198 332 A CA 1.760 53.805 52.037 0.013 0.000 0.647 332 A CB -0.300 18.707 19.000 0.012 0.000 0.825 332 A HN 0.785 nan 8.150 nan 0.000 0.456 333 R N -0.763 119.746 120.500 0.014 0.000 2.070 333 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 333 R C 2.118 178.426 176.300 0.014 0.000 1.137 333 R CA 1.650 57.759 56.100 0.015 0.000 0.945 333 R CB -0.573 29.737 30.300 0.018 0.000 0.845 333 R HN 0.587 nan 8.270 nan 0.000 0.430 334 I N 0.598 121.176 120.570 0.012 0.000 2.163 334 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 334 I C 2.606 178.731 176.117 0.013 0.000 1.085 334 I CA 1.484 62.791 61.300 0.010 0.000 1.347 334 I CB -0.233 37.770 38.000 0.004 0.000 1.044 334 I HN 0.143 nan 8.210 nan 0.000 0.408 335 R N 0.525 121.034 120.500 0.015 0.000 2.091 335 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 335 R C 2.360 178.670 176.300 0.017 0.000 1.136 335 R CA 1.604 57.715 56.100 0.019 0.000 0.959 335 R CB -0.278 30.034 30.300 0.020 0.000 0.856 335 R HN 0.293 nan 8.270 nan 0.000 0.437 336 K N 0.878 121.286 120.400 0.014 0.000 2.097 336 K HA -0.119 4.200 4.320 -0.000 0.000 0.206 336 K C 1.784 178.392 176.600 0.013 0.000 1.049 336 K CA 1.182 57.476 56.287 0.013 0.000 0.933 336 K CB 0.038 32.545 32.500 0.012 0.000 0.717 336 K HN 0.161 nan 8.250 nan 0.000 0.442 337 L N 0.448 121.680 121.223 0.014 0.000 2.418 337 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 337 L C 1.002 177.880 176.870 0.014 0.000 1.125 337 L CA 0.852 55.700 54.840 0.014 0.000 0.835 337 L CB 0.056 42.124 42.059 0.014 0.000 0.953 337 L HN 0.222 nan 8.230 nan 0.000 0.454 338 T N -2.238 112.325 114.554 0.015 0.000 3.416 338 T HA 0.573 4.922 4.350 -0.000 0.000 0.245 338 T C 0.287 174.999 174.700 0.020 0.000 1.081 338 T CA -0.496 61.614 62.100 0.017 0.000 1.190 338 T CB 0.452 69.331 68.868 0.018 0.000 1.068 338 T HN 0.104 nan 8.240 nan 0.000 0.580 339 A N 0.745 123.575 122.820 0.017 0.000 2.553 339 A HA 0.524 4.844 4.320 -0.000 0.000 0.258 339 A C 1.650 179.244 177.584 0.017 0.000 1.069 339 A CA 0.448 52.494 52.037 0.016 0.000 0.767 339 A CB -1.180 17.827 19.000 0.011 0.000 0.997 339 A HN 1.943 nan 8.150 nan 0.000 0.512 340 G N 2.020 110.832 108.800 0.021 0.000 2.130 340 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 340 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 340 G C -0.057 174.865 174.900 0.037 0.000 0.999 340 G CA 0.390 45.503 45.100 0.022 0.000 0.686 340 G HN 0.814 nan 8.290 nan 0.000 0.515 341 K N -0.104 120.327 120.400 0.051 0.000 2.376 341 K HA 0.553 4.873 4.320 -0.000 0.000 0.257 341 K C -0.911 175.759 176.600 0.117 0.000 0.939 341 K CA -0.878 55.448 56.287 0.066 0.000 0.809 341 K CB 1.640 34.164 32.500 0.039 0.000 1.121 341 K HN 0.326 nan 8.250 nan 0.000 0.425 342 H N 0.257 119.327 119.070 0.000 0.000 2.747 342 H HA 0.414 4.970 4.556 -0.000 0.000 0.371 342 H C -1.312 174.017 175.328 0.002 0.000 1.161 342 H CA -0.576 55.471 56.048 -0.001 0.000 1.167 342 H CB 1.255 31.015 29.762 -0.003 0.000 1.732 342 H HN 0.558 nan 8.280 nan 0.000 0.544 343 C N 4.302 123.291 119.300 -0.518 0.000 2.357 343 C HA 0.366 4.826 4.460 -0.000 0.000 0.300 343 C C -0.053 174.679 174.990 -0.430 0.000 1.074 343 C CA -0.674 58.147 59.018 -0.328 0.000 1.566 343 C CB -1.748 25.871 27.740 -0.203 0.000 1.791 343 C HN 0.776 nan 8.230 nan 0.000 0.415 344 S N 1.621 117.171 115.700 -0.250 0.000 2.565 344 S HA 0.285 4.755 4.470 -0.000 0.000 0.276 344 S C 1.182 175.751 174.600 -0.051 0.000 1.326 344 S CA -0.518 57.623 58.200 -0.098 0.000 1.045 344 S CB 0.954 64.195 63.200 0.068 0.000 0.918 344 S HN 0.470 nan 8.310 nan 0.000 0.505 345 V N 2.376 122.270 119.914 -0.033 0.000 2.277 345 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 345 V C 2.247 178.347 176.094 0.010 0.000 1.067 345 V CA 2.572 64.862 62.300 -0.016 0.000 1.047 345 V CB -1.301 30.517 31.823 -0.008 0.000 0.649 345 V HN 0.885 nan 8.190 nan 0.000 0.447 346 D N -0.788 119.624 120.400 0.019 0.000 2.092 346 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 346 D C 2.243 178.585 176.300 0.071 0.000 0.994 346 D CA 1.634 55.655 54.000 0.035 0.000 0.828 346 D CB -0.287 40.519 40.800 0.010 0.000 0.963 346 D HN 0.451 nan 8.370 nan 0.000 0.450 347 Q N 0.052 119.883 119.800 0.051 0.000 2.096 347 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 347 Q C 2.056 178.143 176.000 0.144 0.000 0.982 347 Q CA 1.203 57.065 55.803 0.098 0.000 0.850 347 Q CB -0.323 28.443 28.738 0.047 0.000 0.901 347 Q HN 0.341 nan 8.270 nan 0.000 0.422 348 L N -0.893 120.368 121.223 0.063 0.000 2.093 348 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 348 L C 2.197 179.098 176.870 0.051 0.000 1.085 348 L CA 0.738 55.601 54.840 0.038 0.000 0.755 348 L CB -0.383 41.669 42.059 -0.012 0.000 0.904 348 L HN 0.318 nan 8.230 nan 0.000 0.435 349 M N -1.382 118.258 119.600 0.067 0.000 2.374 349 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 349 M C 2.152 178.517 176.300 0.108 0.000 1.067 349 M CA 1.460 56.799 55.300 0.065 0.000 1.103 349 M CB -0.928 31.708 32.600 0.060 0.000 1.402 349 M HN 0.196 nan 8.290 nan 0.000 0.444 350 F N 1.979 121.926 119.950 -0.006 0.000 2.094 350 F HA -0.068 4.459 4.527 -0.000 0.000 0.291 350 F C 1.891 177.692 175.800 0.003 0.000 1.109 350 F CA 1.389 59.389 58.000 -0.001 0.000 1.221 350 F CB -0.596 38.403 39.000 -0.001 0.000 1.014 350 F HN 0.154 nan 8.300 nan 0.000 0.473 351 N N 0.372 119.057 118.700 -0.026 0.000 2.334 351 N HA -0.214 4.526 4.740 -0.000 0.000 0.187 351 N C 1.818 177.245 175.510 -0.137 0.000 1.016 351 N CA 1.706 54.679 53.050 -0.127 0.000 0.879 351 N CB -0.430 38.071 38.487 0.022 0.000 0.965 351 N HN 0.424 nan 8.380 nan 0.000 0.438 352 M N -0.393 119.154 119.600 -0.088 0.000 2.248 352 M HA 0.073 4.553 4.480 -0.000 0.000 0.265 352 M C 2.083 178.329 176.300 -0.092 0.000 1.079 352 M CA 0.891 56.155 55.300 -0.060 0.000 1.150 352 M CB -0.092 32.492 32.600 -0.027 0.000 1.366 352 M HN 0.124 nan 8.290 nan 0.000 0.433 353 A N 0.578 123.320 122.820 -0.130 0.000 2.019 353 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 353 A C 1.091 178.571 177.584 -0.174 0.000 1.164 353 A CA 0.817 52.779 52.037 -0.125 0.000 0.644 353 A CB -0.608 18.332 19.000 -0.100 0.000 0.805 353 A HN 0.252 nan 8.150 nan 0.000 0.449 364 K N 2.267 122.682 120.400 0.026 0.000 2.464 364 K HA 0.494 4.813 4.320 -0.000 0.000 0.252 364 K C -0.589 176.039 176.600 0.047 0.000 1.000 364 K CA -0.620 55.690 56.287 0.039 0.000 0.951 364 K CB 0.655 33.176 32.500 0.035 0.000 1.183 364 K HN 0.299 nan 8.250 nan 0.000 0.445 365 I N 2.339 122.948 120.570 0.064 0.000 2.406 365 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 365 I C -0.014 176.189 176.117 0.144 0.000 0.999 365 I CA -0.916 60.434 61.300 0.085 0.000 1.124 365 I CB 1.858 39.898 38.000 0.067 0.000 1.289 365 I HN 0.182 nan 8.210 nan 0.000 0.441 366 V N 7.203 127.239 119.914 0.202 0.000 2.509 366 V HA 0.016 4.136 4.120 -0.000 0.000 0.297 366 V C 0.344 176.634 176.094 0.327 0.000 1.014 366 V CA 0.288 62.746 62.300 0.263 0.000 1.127 366 V CB -0.226 31.808 31.823 0.352 0.000 0.925 366 V HN 0.428 nan 8.190 nan 0.000 0.480 367 L N 6.377 127.721 121.223 0.201 0.000 2.322 367 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 367 L C -0.227 176.670 176.870 0.046 0.000 1.036 367 L CA -0.507 54.421 54.840 0.146 0.000 0.807 367 L CB 1.593 43.684 42.059 0.054 0.000 1.226 367 L HN 0.409 nan 8.230 nan 0.000 0.433 368 L N 1.370 122.570 121.223 -0.038 0.000 2.325 368 L HA 0.357 4.697 4.340 -0.000 0.000 0.278 368 L C 0.818 177.649 176.870 -0.064 0.000 1.023 368 L CA -0.205 54.539 54.840 -0.160 0.000 0.811 368 L CB 2.042 43.873 42.059 -0.379 0.000 1.249 368 L HN 0.779 nan 8.230 nan 0.000 0.431 369 S N 0.491 116.169 115.700 -0.037 0.000 2.523 369 S HA 0.571 5.041 4.470 -0.000 0.000 0.217 369 S C 0.238 174.807 174.600 -0.052 0.000 0.996 369 S CA 0.141 58.340 58.200 -0.000 0.000 0.921 369 S CB 0.683 63.942 63.200 0.098 0.000 0.829 369 S HN 0.750 nan 8.310 nan 0.000 0.495 370 A N 0.750 123.504 122.820 -0.110 0.000 2.550 370 A HA 0.493 4.813 4.320 -0.000 0.000 0.295 370 A C -1.105 176.349 177.584 -0.216 0.000 1.001 370 A CA -0.895 51.059 52.037 -0.137 0.000 0.660 370 A CB 0.022 18.964 19.000 -0.097 0.000 1.308 370 A HN 0.177 nan 8.150 nan 0.000 0.426 371 I N 1.769 122.179 120.570 -0.267 0.000 2.742 371 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 371 I C 1.613 177.570 176.117 -0.268 0.000 1.186 371 I CA 2.420 63.483 61.300 -0.395 0.000 1.417 371 I CB -0.509 37.156 38.000 -0.558 0.000 1.377 371 I HN 1.780 nan 8.210 nan 0.000 0.556 372 G N 4.875 113.524 108.800 -0.252 0.000 2.157 372 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 372 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 372 G C 0.344 175.162 174.900 -0.135 0.000 0.979 372 G CA 0.141 45.149 45.100 -0.153 0.000 0.650 372 G HN 0.609 nan 8.290 nan 0.000 0.529 373 T N 1.709 116.164 114.554 -0.166 0.000 3.031 373 T HA 0.551 4.901 4.350 -0.000 0.000 0.305 373 T C -2.896 171.725 174.700 -0.132 0.000 0.985 373 T CA -0.788 61.240 62.100 -0.119 0.000 1.008 373 T CB 3.273 72.091 68.868 -0.083 0.000 1.005 373 T HN 0.040 nan 8.240 nan 0.000 0.444 374 P HA 0.261 nan 4.420 nan 0.000 0.276 374 P C 0.011 177.316 177.300 0.008 0.000 1.252 374 P CA -0.591 62.459 63.100 -0.084 0.000 0.802 374 P CB 0.820 32.481 31.700 -0.065 0.000 1.035 375 Y N 1.186 121.440 120.300 -0.076 0.000 2.109 375 Y HA 0.008 4.558 4.550 -0.000 0.000 0.281 375 Y C 0.759 176.642 175.900 -0.028 0.000 1.113 375 Y CA 1.554 59.627 58.100 -0.044 0.000 1.098 375 Y CB -0.156 38.289 38.460 -0.025 0.000 0.996 375 Y HN 0.332 nan 8.280 nan 0.000 0.485 376 E N -0.878 119.257 120.200 -0.108 0.000 2.239 376 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 376 E C 0.746 177.305 176.600 -0.069 0.000 1.016 376 E CA 0.340 56.630 56.400 -0.184 0.000 0.882 376 E CB 1.389 31.041 29.700 -0.081 0.000 1.190 376 E HN 0.294 nan 8.360 nan 0.000 0.415 377 T N -1.138 113.376 114.554 -0.067 0.000 3.215 377 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 377 T C 0.601 175.296 174.700 -0.009 0.000 1.149 377 T CA 0.366 62.446 62.100 -0.033 0.000 1.042 377 T CB 0.111 68.957 68.868 -0.036 0.000 0.966 377 T HN 0.221 nan 8.240 nan 0.000 0.534 378 R N -0.783 119.719 120.500 0.003 0.000 2.766 378 R HA 0.670 5.010 4.340 -0.000 0.000 0.270 378 R C -1.172 175.161 176.300 0.054 0.000 1.035 378 R CA -0.840 55.274 56.100 0.023 0.000 0.911 378 R CB 1.378 31.685 30.300 0.012 0.000 1.243 378 R HN 0.184 nan 8.270 nan 0.000 0.460 379 A N 1.288 124.145 122.820 0.062 0.000 2.546 379 A HA 0.247 4.567 4.320 -0.000 0.000 0.243 379 A C -0.220 177.416 177.584 0.087 0.000 1.063 379 A CA 0.384 52.472 52.037 0.085 0.000 0.757 379 A CB 0.137 19.179 19.000 0.070 0.000 0.991 379 A HN 0.534 nan 8.150 nan 0.000 0.503 380 S N 0.666 116.436 115.700 0.118 0.000 2.632 380 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 380 S C 0.065 174.717 174.600 0.086 0.000 1.260 380 S CA -0.602 57.673 58.200 0.125 0.000 1.010 380 S CB 1.350 64.665 63.200 0.192 0.000 0.965 380 S HN 0.564 nan 8.310 nan 0.000 0.534 381 V N 3.023 122.982 119.914 0.075 0.000 2.406 381 V HA 0.378 4.498 4.120 -0.000 0.000 0.272 381 V C -0.204 175.919 176.094 0.048 0.000 1.043 381 V CA -0.310 62.022 62.300 0.053 0.000 0.915 381 V CB 0.911 32.760 31.823 0.045 0.000 0.988 381 V HN 0.622 nan 8.190 nan 0.000 0.466 382 V N 3.741 123.678 119.914 0.040 0.000 2.769 382 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 382 V C 0.455 176.568 176.094 0.032 0.000 1.061 382 V CA -0.906 61.415 62.300 0.035 0.000 0.931 382 V CB 2.067 33.912 31.823 0.037 0.000 1.010 382 V HN 0.944 nan 8.190 nan 0.000 0.433 383 A N 2.436 125.276 122.820 0.033 0.000 2.450 383 A HA 0.270 4.590 4.320 -0.000 0.000 0.255 383 A C 1.030 178.631 177.584 0.028 0.000 1.096 383 A CA -0.151 51.905 52.037 0.031 0.000 0.778 383 A CB -0.340 18.680 19.000 0.034 0.000 1.031 383 A HN 0.960 nan 8.150 nan 0.000 0.494 384 N N 1.445 120.159 118.700 0.023 0.000 2.192 384 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 384 N C 1.529 177.047 175.510 0.015 0.000 1.013 384 N CA 1.836 54.897 53.050 0.019 0.000 0.863 384 N CB -0.062 38.438 38.487 0.021 0.000 0.990 384 N HN 0.809 nan 8.380 nan 0.000 0.430 385 E N 0.796 121.008 120.200 0.020 0.000 2.072 385 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 385 E C 0.746 177.353 176.600 0.011 0.000 0.985 385 E CA 1.097 57.507 56.400 0.017 0.000 0.801 385 E CB -0.465 29.251 29.700 0.028 0.000 0.750 385 E HN 0.390 nan 8.360 nan 0.000 0.452 386 D N 1.034 121.455 120.400 0.036 0.000 2.178 386 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 386 D C 2.039 178.314 176.300 -0.043 0.000 0.974 386 D CA 0.580 54.608 54.000 0.047 0.000 0.841 386 D CB -0.044 40.841 40.800 0.141 0.000 0.953 386 D HN 0.171 nan 8.370 nan 0.000 0.478 387 I N 0.657 121.216 120.570 -0.018 0.000 2.252 387 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 387 I C 2.309 178.393 176.117 -0.056 0.000 1.102 387 I CA 0.869 62.150 61.300 -0.033 0.000 1.385 387 I CB -0.843 37.150 38.000 -0.012 0.000 1.064 387 I HN -0.012 nan 8.210 nan 0.000 0.414 388 R N 0.500 120.974 120.500 -0.043 0.000 2.091 388 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 388 R C 2.411 178.667 176.300 -0.073 0.000 1.136 388 R CA 1.260 57.334 56.100 -0.043 0.000 0.959 388 R CB -0.459 29.828 30.300 -0.022 0.000 0.856 388 R HN 0.195 nan 8.270 nan 0.000 0.437 389 V N 0.501 120.346 119.914 -0.114 0.000 2.287 389 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 389 V C 2.351 178.335 176.094 -0.183 0.000 1.053 389 V CA 1.809 64.010 62.300 -0.166 0.000 1.027 389 V CB -0.454 31.196 31.823 -0.287 0.000 0.646 389 V HN 0.148 nan 8.190 nan 0.000 0.447 390 V N -0.311 119.474 119.914 -0.215 0.000 2.332 390 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 390 V C 2.163 178.202 176.094 -0.092 0.000 1.055 390 V CA 1.511 63.718 62.300 -0.155 0.000 1.038 390 V CB -0.530 31.220 31.823 -0.122 0.000 0.651 390 V HN 0.410 nan 8.190 nan 0.000 0.450 391 L N -0.097 121.079 121.223 -0.078 0.000 2.610 391 L HA 0.252 4.592 4.340 -0.000 0.000 0.232 391 L C 1.268 178.109 176.870 -0.049 0.000 1.149 391 L CA 0.579 55.383 54.840 -0.060 0.000 0.872 391 L CB -1.887 40.139 42.059 -0.054 0.000 0.992 391 L HN 0.337 nan 8.230 nan 0.000 0.447 392 A N 0.596 123.386 122.820 -0.050 0.000 2.445 392 A HA 0.417 4.737 4.320 -0.000 0.000 0.242 392 A C -1.370 176.201 177.584 -0.021 0.000 1.075 392 A CA -0.799 51.219 52.037 -0.031 0.000 0.777 392 A CB -0.608 18.371 19.000 -0.035 0.000 1.013 392 A HN 0.148 nan 8.150 nan 0.000 0.493 393 P HA 0.000 nan 4.420 nan 0.000 0.216 393 P CA 0.000 63.104 63.100 0.007 0.000 0.800 393 P CB 0.000 31.713 31.700 0.021 0.000 0.726