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 3op2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLKITEVKAH ALSTPIPERX RVXXXXXXKL NRQXILVEVR TDEGVTGVGS DATA SEQUENCE PSGPYDLAVL KRAIEDVIGP QLIGEDPANI NYLWHKVFHG EVSRXXXXXS DATA SEQUENCE VGIAAXSGVD IALWDLKGRA XNQPIYQLLG GKFHTRGVRA YASSIYWDLT DATA SEQUENCE PDQAADELAG WVEQGFTAAK LKVGRAPRKD AANLRAXRQR VGADVEILVD DATA SEQUENCE ANQSLGRHDA LAXLRILDEA GCYWFEEPLS IDDIEGHRIL RAQGTPVRIA DATA SEQUENCE TGENLYTRNA FNDYIRNDAI DVLQADASRA GGITEALAIS ASAASAHLAW DATA SEQUENCE NPHTFNDIIT VAANLHLVAA SPHPAXFEWD ITHNDLXTRL ASYDLKLENG DATA SEQUENCE LVQPPQGPGL GFEIDWDFVA AHAWKGEPA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 3 L N 3.790 125.003 121.223 -0.016 0.000 2.439 3 L HA 0.641 4.981 4.340 -0.001 0.000 0.259 3 L C 0.277 177.144 176.870 -0.006 0.000 1.129 3 L CA -0.778 54.056 54.840 -0.010 0.000 0.803 3 L CB 0.981 43.033 42.059 -0.011 0.000 1.161 3 L HN 0.523 nan 8.230 nan 0.000 0.462 4 K N 1.396 121.796 120.400 -0.001 0.000 2.422 4 K HA 0.534 4.854 4.320 -0.001 0.000 0.251 4 K C -1.103 175.502 176.600 0.009 0.000 0.933 4 K CA -0.704 55.586 56.287 0.005 0.000 0.798 4 K CB 2.589 35.092 32.500 0.004 0.000 1.238 4 K HN 0.389 nan 8.250 nan 0.000 0.428 5 I N 2.447 123.026 120.570 0.015 0.000 2.471 5 I HA -0.028 4.141 4.170 -0.001 0.000 0.286 5 I C 1.425 177.551 176.117 0.016 0.000 1.079 5 I CA 0.264 61.575 61.300 0.018 0.000 1.398 5 I CB 1.026 39.040 38.000 0.024 0.000 1.403 5 I HN 0.830 nan 8.210 nan 0.000 0.530 6 T N 1.193 115.756 114.554 0.014 0.000 3.018 6 T HA 0.273 4.622 4.350 -0.001 0.000 0.246 6 T C 0.499 175.207 174.700 0.012 0.000 1.026 6 T CA -0.050 62.056 62.100 0.011 0.000 1.081 6 T CB 0.246 69.119 68.868 0.007 0.000 0.970 6 T HN 0.553 nan 8.240 nan 0.000 0.475 7 E N 0.343 120.553 120.200 0.017 0.000 2.331 7 E HA 0.619 4.968 4.350 -0.001 0.000 0.275 7 E C -1.908 174.708 176.600 0.026 0.000 0.895 7 E CA -0.901 55.509 56.400 0.018 0.000 0.753 7 E CB 3.272 32.983 29.700 0.018 0.000 1.216 7 E HN -0.023 nan 8.360 nan 0.000 0.434 8 V N 2.896 122.821 119.914 0.019 0.000 2.380 8 V HA 0.338 4.457 4.120 -0.001 0.000 0.286 8 V C -0.409 175.688 176.094 0.005 0.000 1.015 8 V CA -0.736 61.578 62.300 0.024 0.000 0.834 8 V CB 1.187 33.022 31.823 0.019 0.000 1.009 8 V HN 0.515 nan 8.190 nan 0.000 0.428 9 K N 2.754 123.157 120.400 0.006 0.000 2.203 9 K HA 0.891 5.211 4.320 -0.001 0.000 0.251 9 K C -0.444 176.098 176.600 -0.095 0.000 0.944 9 K CA -0.650 55.588 56.287 -0.082 0.000 0.829 9 K CB 2.504 34.928 32.500 -0.127 0.000 1.125 9 K HN 0.725 nan 8.250 nan 0.000 0.430 10 A N 2.700 125.413 122.820 -0.178 0.000 2.410 10 A HA 0.356 4.675 4.320 -0.001 0.000 0.289 10 A C -1.529 175.976 177.584 -0.132 0.000 1.200 10 A CA -0.718 51.270 52.037 -0.081 0.000 0.751 10 A CB 0.087 19.078 19.000 -0.015 0.000 1.161 10 A HN 0.785 nan 8.150 nan 0.000 0.459 11 H N 1.703 120.853 119.070 0.133 0.000 2.705 11 H HA 0.510 5.065 4.556 -0.001 0.000 0.291 11 H C 0.618 176.017 175.328 0.118 0.000 1.085 11 H CA 0.512 56.648 56.048 0.148 0.000 1.357 11 H CB 1.458 31.338 29.762 0.198 0.000 1.419 11 H HN 0.787 nan 8.280 nan 0.000 0.462 12 A N 5.288 128.238 122.820 0.217 0.000 2.404 12 A HA 0.411 4.731 4.320 -0.001 0.000 0.273 12 A C -0.396 177.311 177.584 0.206 0.000 1.144 12 A CA -0.405 51.722 52.037 0.151 0.000 0.806 12 A CB -0.114 19.002 19.000 0.194 0.000 1.080 12 A HN 0.681 nan 8.150 nan 0.000 0.509 13 L N 2.002 123.294 121.223 0.116 0.000 2.362 13 L HA 0.738 5.077 4.340 -0.001 0.000 0.271 13 L C 0.115 177.037 176.870 0.086 0.000 1.002 13 L CA -0.503 54.413 54.840 0.126 0.000 0.818 13 L CB 2.279 44.392 42.059 0.092 0.000 1.298 13 L HN 0.626 nan 8.230 nan 0.000 0.420 14 S N 0.957 116.743 115.700 0.144 0.000 2.649 14 S HA 0.577 5.047 4.470 -0.001 0.000 0.274 14 S C -0.806 173.870 174.600 0.126 0.000 1.176 14 S CA -0.465 57.818 58.200 0.138 0.000 0.988 14 S CB 1.387 64.764 63.200 0.294 0.000 1.071 14 S HN 0.709 nan 8.310 nan 0.000 0.478 15 T N 3.198 117.788 114.554 0.061 0.000 2.809 15 T HA 0.689 5.039 4.350 -0.001 0.000 0.284 15 T C -3.112 171.627 174.700 0.066 0.000 0.992 15 T CA -2.198 59.934 62.100 0.053 0.000 0.957 15 T CB 1.288 70.120 68.868 -0.060 0.000 0.942 15 T HN 0.308 nan 8.240 nan 0.000 0.439 16 P HA 0.238 nan 4.420 nan 0.000 0.267 16 P C -0.401 176.946 177.300 0.077 0.000 1.200 16 P CA -0.301 62.844 63.100 0.076 0.000 0.772 16 P CB 0.387 32.132 31.700 0.074 0.000 0.855 17 I N 4.399 125.008 120.570 0.064 0.000 2.331 17 I HA 0.243 4.412 4.170 -0.001 0.000 0.292 17 I C -1.801 174.344 176.117 0.046 0.000 0.998 17 I CA -2.537 58.806 61.300 0.072 0.000 1.267 17 I CB 0.877 38.907 38.000 0.050 0.000 1.386 17 I HN 0.186 nan 8.210 nan 0.000 0.476 18 P HA -0.028 nan 4.420 nan 0.000 0.266 18 P C 0.492 177.780 177.300 -0.020 0.000 1.193 18 P CA 0.014 63.105 63.100 -0.016 0.000 0.770 18 P CB 0.862 32.502 31.700 -0.100 0.000 0.836 19 E N 2.173 122.365 120.200 -0.013 0.000 2.058 19 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 19 E C 1.077 177.670 176.600 -0.013 0.000 0.997 19 E CA 1.267 57.662 56.400 -0.007 0.000 0.801 19 E CB -0.013 29.686 29.700 -0.002 0.000 0.746 19 E HN 0.573 nan 8.360 nan 0.000 0.450 31 L N 0.952 122.181 121.223 0.010 0.000 2.515 31 L HA 0.267 4.607 4.340 -0.001 0.000 0.202 31 L C 0.052 176.945 176.870 0.038 0.000 1.056 31 L CA 0.247 55.103 54.840 0.027 0.000 0.847 31 L CB 0.426 42.508 42.059 0.037 0.000 1.131 31 L HN 0.437 nan 8.230 nan 0.000 0.484 32 N N 0.012 118.734 118.700 0.037 0.000 2.264 32 N HA 0.305 5.044 4.740 -0.001 0.000 0.288 32 N C -1.237 174.285 175.510 0.020 0.000 1.094 32 N CA -0.696 52.380 53.050 0.044 0.000 0.817 32 N CB 2.088 40.617 38.487 0.071 0.000 1.604 32 N HN -0.148 nan 8.380 nan 0.000 0.473 33 R N 1.734 122.242 120.500 0.013 0.000 2.216 33 R HA 0.316 4.656 4.340 -0.001 0.000 0.332 33 R C 0.304 176.593 176.300 -0.018 0.000 1.056 33 R CA -0.086 56.005 56.100 -0.015 0.000 0.901 33 R CB 0.461 30.737 30.300 -0.040 0.000 1.039 33 R HN 0.591 nan 8.270 nan 0.000 0.456 37 L N 7.770 129.091 121.223 0.163 0.000 2.268 37 L HA 0.483 4.823 4.340 -0.001 0.000 0.289 37 L C -0.343 176.692 176.870 0.274 0.000 1.064 37 L CA -0.067 54.890 54.840 0.194 0.000 0.824 37 L CB 1.104 43.261 42.059 0.164 0.000 1.202 37 L HN 0.320 nan 8.230 nan 0.000 0.433 38 V N 4.930 124.966 119.914 0.204 0.000 2.614 38 V HA 0.265 4.385 4.120 -0.001 0.000 0.291 38 V C 0.272 176.519 176.094 0.256 0.000 1.049 38 V CA -0.365 62.049 62.300 0.190 0.000 1.038 38 V CB 1.203 33.109 31.823 0.139 0.000 0.980 38 V HN 0.787 nan 8.190 nan 0.000 0.481 39 E N 3.352 123.709 120.200 0.262 0.000 2.244 39 E HA 0.500 4.849 4.350 -0.001 0.000 0.260 39 E C -1.796 174.908 176.600 0.174 0.000 0.884 39 E CA -0.481 56.094 56.400 0.292 0.000 0.777 39 E CB 2.094 32.071 29.700 0.463 0.000 1.197 39 E HN 0.469 nan 8.360 nan 0.000 0.416 40 V N 5.278 125.277 119.914 0.141 0.000 2.370 40 V HA 0.458 4.577 4.120 -0.001 0.000 0.283 40 V C 0.101 176.241 176.094 0.078 0.000 1.023 40 V CA -0.522 61.833 62.300 0.092 0.000 0.857 40 V CB 1.306 33.174 31.823 0.075 0.000 0.985 40 V HN 0.619 nan 8.190 nan 0.000 0.443 41 R N 2.431 122.966 120.500 0.057 0.000 2.668 41 R HA 0.793 5.133 4.340 -0.001 0.000 0.279 41 R C -0.153 176.163 176.300 0.025 0.000 0.976 41 R CA -0.563 55.560 56.100 0.039 0.000 0.978 41 R CB 2.194 32.510 30.300 0.027 0.000 1.133 41 R HN 0.827 nan 8.270 nan 0.000 0.484 42 T N -2.910 111.654 114.554 0.017 0.000 2.916 42 T HA 0.117 4.467 4.350 -0.001 0.000 0.292 42 T C 0.665 175.368 174.700 0.005 0.000 1.055 42 T CA -0.905 61.201 62.100 0.010 0.000 1.009 42 T CB 1.569 70.441 68.868 0.008 0.000 1.118 42 T HN 0.640 nan 8.240 nan 0.000 0.497 43 D N 0.573 120.975 120.400 0.003 0.000 2.182 43 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 43 D C 1.075 177.374 176.300 -0.001 0.000 0.986 43 D CA 1.262 55.263 54.000 0.000 0.000 0.847 43 D CB -0.259 40.541 40.800 -0.000 0.000 0.942 43 D HN 0.835 nan 8.370 nan 0.000 0.467 44 E N -0.769 119.430 120.200 -0.001 0.000 2.463 44 E HA 0.312 4.662 4.350 -0.001 0.000 0.193 44 E C 0.914 177.513 176.600 -0.001 0.000 1.041 44 E CA 0.259 56.658 56.400 -0.002 0.000 0.879 44 E CB 0.336 30.035 29.700 -0.003 0.000 0.997 44 E HN 0.462 nan 8.360 nan 0.000 0.478 45 G N 1.010 109.810 108.800 -0.000 0.000 2.141 45 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.231 45 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.231 45 G C 0.211 175.114 174.900 0.006 0.000 0.984 45 G CA 0.006 45.106 45.100 -0.001 0.000 0.660 45 G HN 0.147 nan 8.290 nan 0.000 0.525 46 V N 1.368 121.288 119.914 0.009 0.000 2.432 46 V HA 0.661 4.780 4.120 -0.001 0.000 0.275 46 V C 0.585 176.695 176.094 0.027 0.000 1.043 46 V CA 0.245 62.554 62.300 0.015 0.000 0.925 46 V CB 1.480 33.307 31.823 0.007 0.000 0.985 46 V HN 0.304 nan 8.190 nan 0.000 0.466 47 T N 3.578 118.158 114.554 0.045 0.000 2.863 47 T HA 0.725 5.074 4.350 -0.001 0.000 0.285 47 T C 0.204 174.958 174.700 0.091 0.000 1.009 47 T CA -0.418 61.725 62.100 0.073 0.000 0.989 47 T CB 1.828 70.748 68.868 0.086 0.000 1.004 47 T HN 0.959 nan 8.240 nan 0.000 0.455 48 G N 0.840 109.702 108.800 0.103 0.000 2.524 48 G HA2 0.721 4.680 3.960 -0.001 0.000 0.310 48 G HA3 0.721 4.680 3.960 -0.001 0.000 0.310 48 G C -0.765 174.225 174.900 0.150 0.000 1.279 48 G CA -0.775 44.387 45.100 0.103 0.000 0.974 48 G HN 0.861 nan 8.290 nan 0.000 0.484 49 V N -0.832 119.168 119.914 0.144 0.000 3.001 49 V HA 1.070 5.190 4.120 -0.001 0.000 0.314 49 V C 0.228 176.406 176.094 0.140 0.000 1.099 49 V CA -0.187 62.215 62.300 0.171 0.000 0.989 49 V CB 1.578 33.513 31.823 0.187 0.000 1.040 49 V HN 1.513 nan 8.190 nan 0.000 0.434 50 G N 0.376 109.267 108.800 0.151 0.000 2.682 50 G HA2 0.688 4.647 3.960 -0.001 0.000 0.290 50 G HA3 0.688 4.647 3.960 -0.001 0.000 0.290 50 G C -1.356 173.627 174.900 0.139 0.000 1.425 50 G CA -0.149 45.038 45.100 0.144 0.000 0.807 50 G HN 1.453 nan 8.290 nan 0.000 0.482 51 S N -0.121 115.660 115.700 0.136 0.000 2.614 51 S HA 0.670 5.139 4.470 -0.001 0.000 0.275 51 S C -2.635 172.051 174.600 0.143 0.000 1.161 51 S CA -1.115 57.161 58.200 0.125 0.000 0.969 51 S CB 2.596 65.859 63.200 0.104 0.000 1.059 51 S HN 0.361 nan 8.310 nan 0.000 0.482 52 P HA 0.242 nan 4.420 nan 0.000 0.249 52 P C 0.381 177.847 177.300 0.278 0.000 1.544 52 P CA 0.249 63.462 63.100 0.189 0.000 0.932 52 P CB -0.257 31.531 31.700 0.147 0.000 1.524 53 S N -1.501 114.328 115.700 0.214 0.000 3.569 53 S HA 0.051 4.520 4.470 -0.001 0.000 0.635 53 S C 0.346 175.025 174.600 0.131 0.000 2.396 53 S CA 0.817 59.136 58.200 0.198 0.000 2.612 53 S CB -1.352 62.020 63.200 0.287 0.000 0.331 53 S HN 0.751 nan 8.310 nan 0.000 1.764 54 G N 0.084 108.813 108.800 -0.119 0.000 2.324 54 G HA2 0.469 4.428 3.960 -0.001 0.000 0.293 54 G HA3 0.469 4.428 3.960 -0.001 0.000 0.293 54 G C -3.660 170.964 174.900 -0.459 0.000 1.297 54 G CA -0.063 44.730 45.100 -0.513 0.000 0.853 54 G HN 0.807 nan 8.290 nan 0.000 0.535 55 P HA 0.612 nan 4.420 nan 0.000 0.293 55 P C -1.512 175.501 177.300 -0.478 0.000 1.313 55 P CA -0.181 62.704 63.100 -0.358 0.000 0.787 55 P CB 0.452 32.053 31.700 -0.164 0.000 0.910 56 Y N -0.475 119.808 120.300 -0.028 0.000 2.602 56 Y HA 0.328 4.878 4.550 -0.001 0.000 0.342 56 Y C 0.569 176.413 175.900 -0.092 0.000 1.029 56 Y CA -1.400 56.674 58.100 -0.042 0.000 1.080 56 Y CB 0.720 39.161 38.460 -0.032 0.000 1.284 56 Y HN 0.277 nan 8.280 nan 0.000 0.485 57 D N 0.855 121.304 120.400 0.082 0.000 2.472 57 D HA 0.054 4.693 4.640 -0.001 0.000 0.248 57 D C 0.751 176.968 176.300 -0.138 0.000 1.174 57 D CA 0.514 54.492 54.000 -0.037 0.000 0.883 57 D CB 0.689 41.492 40.800 0.007 0.000 1.149 57 D HN 0.558 nan 8.370 nan 0.000 0.488 58 L N 3.648 124.630 121.223 -0.401 0.000 2.083 58 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 58 L C 2.330 178.994 176.870 -0.344 0.000 1.083 58 L CA 1.206 55.716 54.840 -0.551 0.000 0.752 58 L CB -0.409 40.918 42.059 -1.220 0.000 0.899 58 L HN 0.582 nan 8.230 nan 0.000 0.433 59 A N -0.487 122.190 122.820 -0.239 0.000 1.929 59 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 59 A C 2.333 179.934 177.584 0.029 0.000 1.176 59 A CA 1.291 53.369 52.037 0.069 0.000 0.628 59 A CB -0.675 18.498 19.000 0.289 0.000 0.816 59 A HN 0.160 nan 8.150 nan 0.000 0.444 60 V N 0.272 120.185 119.914 -0.001 0.000 2.255 60 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 60 V C 2.602 178.676 176.094 -0.033 0.000 1.051 60 V CA 2.176 64.467 62.300 -0.015 0.000 1.018 60 V CB -0.821 30.989 31.823 -0.023 0.000 0.641 60 V HN 0.581 nan 8.190 nan 0.000 0.445 61 L N -0.351 120.847 121.223 -0.042 0.000 2.012 61 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 61 L C 2.607 179.464 176.870 -0.023 0.000 1.073 61 L CA 2.193 57.012 54.840 -0.035 0.000 0.748 61 L CB -0.661 41.389 42.059 -0.014 0.000 0.891 61 L HN 0.307 nan 8.230 nan 0.000 0.431 62 K N 0.213 120.602 120.400 -0.018 0.000 2.032 62 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 62 K C 2.339 178.941 176.600 0.002 0.000 1.048 62 K CA 1.737 58.026 56.287 0.002 0.000 0.927 62 K CB -0.017 32.505 32.500 0.035 0.000 0.712 62 K HN -0.014 nan 8.250 nan 0.000 0.441 63 R N 0.545 121.048 120.500 0.005 0.000 2.075 63 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 63 R C 1.954 178.242 176.300 -0.020 0.000 1.126 63 R CA 1.750 57.849 56.100 -0.000 0.000 0.963 63 R CB -0.731 29.572 30.300 0.006 0.000 0.858 63 R HN 0.292 nan 8.270 nan 0.000 0.435 64 A N 0.425 123.226 122.820 -0.032 0.000 1.883 64 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 64 A C 2.279 179.837 177.584 -0.043 0.000 1.186 64 A CA 1.792 53.799 52.037 -0.050 0.000 0.624 64 A CB -0.594 18.365 19.000 -0.068 0.000 0.822 64 A HN 0.381 nan 8.150 nan 0.000 0.444 65 I N -0.767 119.786 120.570 -0.028 0.000 2.193 65 I HA -0.198 3.972 4.170 -0.001 0.000 0.240 65 I C 2.489 178.596 176.117 -0.016 0.000 1.084 65 I CA 1.526 62.816 61.300 -0.018 0.000 1.365 65 I CB -0.379 37.621 38.000 -0.000 0.000 1.064 65 I HN 0.381 nan 8.210 nan 0.000 0.410 66 E N 0.365 120.555 120.200 -0.016 0.000 2.158 66 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 66 E C 0.981 177.572 176.600 -0.016 0.000 0.982 66 E CA 0.960 57.351 56.400 -0.015 0.000 0.823 66 E CB 0.107 29.796 29.700 -0.017 0.000 0.766 66 E HN 0.495 nan 8.360 nan 0.000 0.468 67 D N -0.611 119.778 120.400 -0.019 0.000 2.449 67 D HA 0.041 4.681 4.640 -0.001 0.000 0.210 67 D C 1.555 177.837 176.300 -0.031 0.000 1.094 67 D CA 0.298 54.286 54.000 -0.021 0.000 0.846 67 D CB 1.166 41.957 40.800 -0.015 0.000 1.003 67 D HN 0.015 nan 8.370 nan 0.000 0.504 68 V N 0.492 120.382 119.914 -0.041 0.000 2.854 68 V HA 0.104 4.224 4.120 -0.001 0.000 0.236 68 V C 2.289 178.346 176.094 -0.061 0.000 1.157 68 V CA 0.227 62.494 62.300 -0.056 0.000 1.187 68 V CB 0.421 32.201 31.823 -0.072 0.000 0.949 68 V HN -0.000 nan 8.190 nan 0.000 0.488 69 I N 1.080 121.615 120.570 -0.058 0.000 2.277 69 I HA 0.006 4.176 4.170 -0.001 0.000 0.243 69 I C 2.670 178.765 176.117 -0.036 0.000 1.094 69 I CA 1.478 62.743 61.300 -0.058 0.000 1.393 69 I CB -0.901 37.066 38.000 -0.055 0.000 1.078 69 I HN 0.397 nan 8.210 nan 0.000 0.417 70 G N 2.357 111.143 108.800 -0.024 0.000 2.599 70 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 70 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 70 G C -0.663 174.231 174.900 -0.009 0.000 1.193 70 G CA 1.116 46.209 45.100 -0.011 0.000 0.778 70 G HN 0.298 nan 8.290 nan 0.000 0.589 71 P HA -0.026 nan 4.420 nan 0.000 0.222 71 P C 1.704 178.999 177.300 -0.009 0.000 1.147 71 P CA 1.038 64.131 63.100 -0.010 0.000 0.790 71 P CB 0.001 31.692 31.700 -0.015 0.000 0.780 72 Q N -1.643 118.146 119.800 -0.018 0.000 2.472 72 Q HA 0.019 4.359 4.340 -0.001 0.000 0.208 72 Q C 1.122 177.123 176.000 0.001 0.000 0.958 72 Q CA 0.622 56.414 55.803 -0.018 0.000 0.932 72 Q CB -0.151 28.559 28.738 -0.047 0.000 1.007 72 Q HN 0.248 nan 8.270 nan 0.000 0.508 73 L N -0.371 120.855 121.223 0.006 0.000 2.537 73 L HA 0.114 4.454 4.340 -0.001 0.000 0.224 73 L C 0.327 177.214 176.870 0.028 0.000 1.065 73 L CA 0.261 55.114 54.840 0.023 0.000 0.860 73 L CB 0.375 42.446 42.059 0.019 0.000 1.086 73 L HN 0.120 nan 8.230 nan 0.000 0.482 74 I N 1.104 121.685 120.570 0.019 0.000 2.741 74 I HA 0.195 4.364 4.170 -0.001 0.000 0.288 74 I C 1.582 177.713 176.117 0.023 0.000 1.192 74 I CA 1.118 62.429 61.300 0.018 0.000 1.426 74 I CB -0.627 37.380 38.000 0.011 0.000 1.367 74 I HN 0.496 nan 8.210 nan 0.000 0.563 75 G N 5.134 113.947 108.800 0.022 0.000 2.217 75 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.246 75 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.246 75 G C 0.317 175.235 174.900 0.030 0.000 0.990 75 G CA -0.385 44.729 45.100 0.022 0.000 0.627 75 G HN 0.559 nan 8.290 nan 0.000 0.522 76 E N 1.112 121.337 120.200 0.043 0.000 2.343 76 E HA 0.323 4.672 4.350 -0.001 0.000 0.269 76 E C -0.498 176.126 176.600 0.040 0.000 1.047 76 E CA -0.558 55.879 56.400 0.061 0.000 0.874 76 E CB 1.069 30.832 29.700 0.104 0.000 1.033 76 E HN 0.248 nan 8.360 nan 0.000 0.409 77 D N 3.233 123.651 120.400 0.031 0.000 2.358 77 D HA 0.022 4.662 4.640 -0.001 0.000 0.258 77 D C -1.520 174.790 176.300 0.017 0.000 1.223 77 D CA -1.800 52.206 54.000 0.009 0.000 0.886 77 D CB 0.923 41.715 40.800 -0.014 0.000 1.120 77 D HN 0.059 nan 8.370 nan 0.000 0.482 78 P HA -0.067 nan 4.420 nan 0.000 0.226 78 P C 0.968 178.235 177.300 -0.055 0.000 1.153 78 P CA 0.461 63.553 63.100 -0.013 0.000 0.777 78 P CB 0.208 31.897 31.700 -0.018 0.000 0.794 79 A N 0.822 123.607 122.820 -0.059 0.000 1.972 79 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 79 A C 1.435 178.958 177.584 -0.101 0.000 1.169 79 A CA 1.140 53.120 52.037 -0.095 0.000 0.635 79 A CB -1.174 17.782 19.000 -0.073 0.000 0.810 79 A HN 0.176 nan 8.150 nan 0.000 0.446 80 N N 0.882 119.561 118.700 -0.034 0.000 3.178 80 N HA 0.219 4.959 4.740 -0.001 0.000 0.300 80 N C 0.707 176.254 175.510 0.062 0.000 1.242 80 N CA 0.083 53.146 53.050 0.022 0.000 1.192 80 N CB 0.219 38.750 38.487 0.075 0.000 1.463 80 N HN 0.532 nan 8.380 nan 0.000 0.539 81 I N -0.041 120.488 120.570 -0.067 0.000 2.226 81 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 81 I C 1.800 177.971 176.117 0.090 0.000 1.100 81 I CA 0.785 62.045 61.300 -0.068 0.000 1.374 81 I CB -0.075 37.700 38.000 -0.377 0.000 1.057 81 I HN 0.236 nan 8.210 nan 0.000 0.413 82 N N 0.723 119.466 118.700 0.072 0.000 2.043 82 N HA -0.266 4.473 4.740 -0.001 0.000 0.193 82 N C 1.899 177.555 175.510 0.243 0.000 1.037 82 N CA 1.719 54.849 53.050 0.133 0.000 0.851 82 N CB -0.689 37.838 38.487 0.068 0.000 1.027 82 N HN 0.394 nan 8.380 nan 0.000 0.422 83 Y N 1.861 122.226 120.300 0.107 0.000 2.128 83 Y HA -0.117 4.432 4.550 -0.001 0.000 0.284 83 Y C 2.322 178.362 175.900 0.233 0.000 1.154 83 Y CA 1.406 59.597 58.100 0.151 0.000 1.149 83 Y CB -0.585 37.924 38.460 0.082 0.000 0.976 83 Y HN -0.018 nan 8.280 nan 0.000 0.505 84 L N -1.491 119.802 121.223 0.116 0.000 2.046 84 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 84 L C 2.363 179.269 176.870 0.060 0.000 1.077 84 L CA 1.697 56.535 54.840 -0.003 0.000 0.747 84 L CB -0.860 41.255 42.059 0.093 0.000 0.896 84 L HN 0.461 nan 8.230 nan 0.000 0.432 85 W N 0.648 121.959 121.300 0.019 0.000 2.317 85 W HA -0.313 4.346 4.660 -0.001 0.000 0.318 85 W C 2.880 179.452 176.519 0.089 0.000 1.227 85 W CA 2.306 59.688 57.345 0.061 0.000 1.269 85 W CB -0.247 29.263 29.460 0.083 0.000 1.155 85 W HN 0.261 nan 8.180 nan 0.000 0.484 86 H N 0.157 119.479 119.070 0.420 0.000 2.353 86 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 86 H C 2.299 177.719 175.328 0.153 0.000 1.090 86 H CA 2.597 58.864 56.048 0.365 0.000 1.327 86 H CB -0.463 29.458 29.762 0.266 0.000 1.383 86 H HN 0.120 nan 8.280 nan 0.000 0.508 87 K N -0.027 120.263 120.400 -0.183 0.000 2.032 87 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 87 K C 2.057 178.524 176.600 -0.222 0.000 1.048 87 K CA 1.691 57.786 56.287 -0.320 0.000 0.927 87 K CB -0.151 32.060 32.500 -0.480 0.000 0.712 87 K HN 0.254 nan 8.250 nan 0.000 0.441 88 V N 0.838 120.631 119.914 -0.202 0.000 2.307 88 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 88 V C 2.067 177.993 176.094 -0.280 0.000 1.045 88 V CA 1.771 63.940 62.300 -0.218 0.000 1.024 88 V CB -0.569 31.125 31.823 -0.215 0.000 0.651 88 V HN 0.321 nan 8.190 nan 0.000 0.449 89 F N 0.916 120.547 119.950 -0.532 0.000 2.161 89 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 89 F C 2.032 177.444 175.800 -0.648 0.000 1.089 89 F CA 2.093 59.697 58.000 -0.660 0.000 1.282 89 F CB -0.159 38.311 39.000 -0.883 0.000 1.010 89 F HN 0.342 nan 8.300 nan 0.000 0.485 90 H N -1.358 117.594 119.070 -0.197 0.000 2.505 90 H HA 0.293 4.849 4.556 -0.001 0.000 0.289 90 H C 1.725 176.922 175.328 -0.220 0.000 1.052 90 H CA 0.263 56.177 56.048 -0.223 0.000 1.156 90 H CB -0.123 29.490 29.762 -0.248 0.000 1.507 90 H HN 0.286 nan 8.280 nan 0.000 0.548 91 G N 0.401 109.100 108.800 -0.169 0.000 2.655 91 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.217 91 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.217 91 G C 1.037 175.850 174.900 -0.144 0.000 1.279 91 G CA 0.414 45.432 45.100 -0.138 0.000 0.870 91 G HN 0.245 nan 8.290 nan 0.000 0.560 92 E N -1.966 118.124 120.200 -0.183 0.000 2.608 92 E HA 0.190 4.539 4.350 -0.001 0.000 0.204 92 E C 2.175 178.651 176.600 -0.207 0.000 0.884 92 E CA -0.206 56.095 56.400 -0.165 0.000 1.533 92 E CB 0.442 30.069 29.700 -0.121 0.000 1.559 92 E HN 0.065 nan 8.360 nan 0.000 0.864 93 V N 0.642 120.399 119.914 -0.262 0.000 2.594 93 V HA -0.191 3.928 4.120 -0.001 0.000 0.253 93 V C 1.852 177.745 176.094 -0.336 0.000 1.069 93 V CA 2.119 64.251 62.300 -0.280 0.000 1.082 93 V CB -0.250 31.399 31.823 -0.290 0.000 0.680 93 V HN 0.200 nan 8.190 nan 0.000 0.469 94 S N -1.207 114.230 115.700 -0.439 0.000 2.371 94 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 94 S C 1.163 175.594 174.600 -0.282 0.000 1.029 94 S CA 0.900 58.816 58.200 -0.475 0.000 0.978 94 S CB 0.045 62.833 63.200 -0.686 0.000 0.833 94 S HN 0.537 nan 8.310 nan 0.000 0.466 102 V N 2.057 121.657 119.914 -0.523 0.000 2.913 102 V HA 0.154 4.274 4.120 -0.001 0.000 0.260 102 V C 2.068 177.970 176.094 -0.321 0.000 1.098 102 V CA 2.704 64.698 62.300 -0.510 0.000 1.121 102 V CB -0.939 30.659 31.823 -0.375 0.000 0.714 102 V HN 1.079 nan 8.190 nan 0.000 0.487 103 G N -0.054 108.591 108.800 -0.258 0.000 2.394 103 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.214 103 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.214 103 G C 1.408 176.224 174.900 -0.140 0.000 1.176 103 G CA 0.863 45.849 45.100 -0.189 0.000 0.786 103 G HN 0.427 nan 8.290 nan 0.000 0.533 104 I N 2.034 122.540 120.570 -0.108 0.000 2.286 104 I HA -0.119 4.051 4.170 -0.001 0.000 0.248 104 I C 3.211 179.371 176.117 0.071 0.000 1.115 104 I CA 1.176 62.494 61.300 0.030 0.000 1.392 104 I CB -1.319 36.776 38.000 0.158 0.000 1.065 104 I HN 0.248 nan 8.210 nan 0.000 0.418 105 A N 1.181 123.999 122.820 -0.004 0.000 1.858 105 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 105 A C 1.884 179.484 177.584 0.027 0.000 1.190 105 A CA 1.251 53.306 52.037 0.029 0.000 0.617 105 A CB -0.880 17.986 19.000 -0.224 0.000 0.827 105 A HN 0.398 nan 8.150 nan 0.000 0.443 109 G N 1.949 110.839 108.800 0.151 0.000 2.418 109 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.217 109 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.217 109 G C 1.304 176.288 174.900 0.140 0.000 1.158 109 G CA 1.524 46.709 45.100 0.143 0.000 0.771 109 G HN 0.393 nan 8.290 nan 0.000 0.545 110 V N 1.111 121.097 119.914 0.120 0.000 2.358 110 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 110 V C 2.420 178.605 176.094 0.152 0.000 1.047 110 V CA 2.293 64.660 62.300 0.111 0.000 1.035 110 V CB -0.463 31.402 31.823 0.070 0.000 0.658 110 V HN 0.480 nan 8.190 nan 0.000 0.452 111 D N -0.015 120.508 120.400 0.205 0.000 2.123 111 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 111 D C 1.986 178.499 176.300 0.354 0.000 0.992 111 D CA 1.543 55.727 54.000 0.306 0.000 0.833 111 D CB -0.142 40.912 40.800 0.424 0.000 0.954 111 D HN 0.434 nan 8.370 nan 0.000 0.455 112 I N 0.422 121.164 120.570 0.286 0.000 2.179 112 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 112 I C 2.495 178.746 176.117 0.224 0.000 1.088 112 I CA 1.087 62.543 61.300 0.259 0.000 1.357 112 I CB -0.348 37.761 38.000 0.183 0.000 1.051 112 I HN 0.084 nan 8.210 nan 0.000 0.409 113 A N 0.775 123.700 122.820 0.174 0.000 1.948 113 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 113 A C 2.304 179.955 177.584 0.113 0.000 1.177 113 A CA 1.570 53.689 52.037 0.137 0.000 0.636 113 A CB -0.885 18.193 19.000 0.130 0.000 0.815 113 A HN 0.409 nan 8.150 nan 0.000 0.449 114 L N -2.913 118.374 121.223 0.108 0.000 2.056 114 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 114 L C 2.601 179.445 176.870 -0.043 0.000 1.078 114 L CA 1.294 56.143 54.840 0.015 0.000 0.749 114 L CB -0.479 41.568 42.059 -0.019 0.000 0.901 114 L HN 0.613 nan 8.230 nan 0.000 0.433 115 W N 0.591 121.903 121.300 0.019 0.000 2.388 115 W HA -0.220 4.439 4.660 -0.001 0.000 0.294 115 W C 2.398 178.880 176.519 -0.062 0.000 1.212 115 W CA 1.393 58.726 57.345 -0.020 0.000 1.271 115 W CB -0.255 29.192 29.460 -0.023 0.000 1.126 115 W HN 0.227 nan 8.180 nan 0.000 0.535 116 D N 0.137 120.630 120.400 0.155 0.000 2.117 116 D HA -0.210 4.430 4.640 -0.001 0.000 0.197 116 D C 2.096 178.404 176.300 0.013 0.000 0.987 116 D CA 1.342 55.360 54.000 0.030 0.000 0.829 116 D CB -0.434 40.373 40.800 0.011 0.000 0.961 116 D HN 0.110 nan 8.370 nan 0.000 0.460 117 L N 0.114 121.352 121.223 0.026 0.000 2.042 117 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 117 L C 2.393 179.250 176.870 -0.022 0.000 1.076 117 L CA 1.530 56.374 54.840 0.006 0.000 0.749 117 L CB -0.303 41.761 42.059 0.008 0.000 0.893 117 L HN 0.036 nan 8.230 nan 0.000 0.432 118 K N -0.621 119.749 120.400 -0.049 0.000 2.057 118 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 118 K C 1.908 178.487 176.600 -0.035 0.000 1.050 118 K CA 1.402 57.642 56.287 -0.079 0.000 0.935 118 K CB -0.364 32.022 32.500 -0.192 0.000 0.715 118 K HN 0.455 nan 8.250 nan 0.000 0.439 119 G N 0.783 109.579 108.800 -0.006 0.000 2.408 119 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 119 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 119 G C 1.450 176.326 174.900 -0.040 0.000 1.150 119 G CA 0.490 45.574 45.100 -0.027 0.000 0.776 119 G HN 0.280 nan 8.290 nan 0.000 0.542 120 R N 0.684 121.164 120.500 -0.034 0.000 2.092 120 R HA 0.227 4.567 4.340 -0.001 0.000 0.231 120 R C 1.967 178.258 176.300 -0.016 0.000 1.119 120 R CA 0.447 56.533 56.100 -0.023 0.000 0.970 120 R CB -0.314 29.981 30.300 -0.009 0.000 0.864 120 R HN 0.378 nan 8.270 nan 0.000 0.440 124 Q N 1.126 120.891 119.800 -0.058 0.000 2.397 124 Q HA 0.505 4.845 4.340 -0.001 0.000 0.275 124 Q C -2.734 173.182 176.000 -0.140 0.000 1.090 124 Q CA -1.480 54.266 55.803 -0.095 0.000 0.809 124 Q CB 2.671 31.356 28.738 -0.089 0.000 1.362 124 Q HN 0.188 nan 8.270 nan 0.000 0.431 125 P HA 0.136 nan 4.420 nan 0.000 0.269 125 P C 0.799 177.908 177.300 -0.318 0.000 1.215 125 P CA -0.006 62.939 63.100 -0.259 0.000 0.780 125 P CB 0.912 32.404 31.700 -0.348 0.000 0.898 126 I N 1.655 122.007 120.570 -0.362 0.000 2.194 126 I HA -0.337 3.832 4.170 -0.001 0.000 0.246 126 I C 2.402 178.495 176.117 -0.040 0.000 1.093 126 I CA 1.943 63.101 61.300 -0.237 0.000 1.355 126 I CB -0.886 36.845 38.000 -0.448 0.000 1.046 126 I HN 0.445 nan 8.210 nan 0.000 0.413 127 Y N 0.615 121.064 120.300 0.247 0.000 2.315 127 Y HA -0.202 4.347 4.550 -0.001 0.000 0.288 127 Y C 2.324 178.280 175.900 0.094 0.000 1.154 127 Y CA 0.744 58.947 58.100 0.170 0.000 1.229 127 Y CB -1.020 37.543 38.460 0.171 0.000 0.980 127 Y HN 0.152 nan 8.280 nan 0.000 0.540 128 Q N 0.470 120.086 119.800 -0.306 0.000 2.167 128 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 128 Q C 2.128 178.121 176.000 -0.012 0.000 0.970 128 Q CA 1.113 56.832 55.803 -0.139 0.000 0.855 128 Q CB -0.300 28.296 28.738 -0.236 0.000 0.911 128 Q HN 0.536 nan 8.270 nan 0.000 0.438 129 L N -0.080 121.146 121.223 0.005 0.000 2.156 129 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 129 L C 1.916 178.841 176.870 0.092 0.000 1.095 129 L CA 1.052 55.941 54.840 0.081 0.000 0.770 129 L CB -0.437 41.733 42.059 0.186 0.000 0.914 129 L HN 0.116 nan 8.230 nan 0.000 0.439 130 L N -0.597 120.664 121.223 0.063 0.000 2.660 130 L HA 0.216 4.555 4.340 -0.001 0.000 0.238 130 L C 1.280 178.187 176.870 0.061 0.000 1.161 130 L CA 0.564 55.426 54.840 0.036 0.000 0.937 130 L CB -0.876 41.179 42.059 -0.008 0.000 1.122 130 L HN 0.501 nan 8.230 nan 0.000 0.435 131 G N -0.793 108.051 108.800 0.074 0.000 2.176 131 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.232 131 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.232 131 G C 0.599 175.560 174.900 0.102 0.000 0.986 131 G CA -0.160 44.984 45.100 0.073 0.000 0.643 131 G HN 0.849 nan 8.290 nan 0.000 0.522 132 G N -0.743 108.150 108.800 0.156 0.000 2.796 132 G HA2 0.033 3.992 3.960 -0.001 0.000 0.571 132 G HA3 0.033 3.992 3.960 -0.001 0.000 0.571 132 G C -0.171 174.863 174.900 0.224 0.000 1.370 132 G CA 0.091 45.331 45.100 0.234 0.000 0.856 132 G HN 0.932 nan 8.290 nan 0.000 0.538 133 K N -0.470 120.037 120.400 0.178 0.000 2.401 133 K HA 0.379 4.698 4.320 -0.001 0.000 0.278 133 K C 0.938 177.573 176.600 0.058 0.000 1.018 133 K CA 0.050 56.366 56.287 0.049 0.000 0.981 133 K CB 0.627 33.079 32.500 -0.080 0.000 0.933 133 K HN 0.443 nan 8.250 nan 0.000 0.477 134 F N 2.818 122.711 119.950 -0.095 0.000 2.188 134 F HA -0.003 4.523 4.527 -0.001 0.000 0.289 134 F C 0.969 176.621 175.800 -0.247 0.000 1.082 134 F CA 0.819 58.697 58.000 -0.203 0.000 1.282 134 F CB 0.401 39.205 39.000 -0.327 0.000 1.060 134 F HN 0.525 nan 8.300 nan 0.000 0.493 135 H N 1.868 121.051 119.070 0.188 0.000 2.923 135 H HA 0.126 4.681 4.556 -0.001 0.000 0.251 135 H C 1.619 176.903 175.328 -0.073 0.000 1.741 135 H CA 0.680 56.764 56.048 0.060 0.000 1.387 135 H CB -0.235 29.599 29.762 0.120 0.000 1.740 135 H HN 0.348 nan 8.280 nan 0.000 0.544 136 T N -0.521 113.997 114.554 -0.060 0.000 2.788 136 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 136 T C 1.987 176.655 174.700 -0.054 0.000 1.044 136 T CA 0.709 62.766 62.100 -0.073 0.000 1.139 136 T CB 0.168 68.982 68.868 -0.091 0.000 0.867 136 T HN 0.356 nan 8.240 nan 0.000 0.454 137 R N 1.435 121.914 120.500 -0.034 0.000 2.152 137 R HA 0.317 4.656 4.340 -0.001 0.000 0.232 137 R C 1.389 177.659 176.300 -0.050 0.000 1.117 137 R CA 0.743 56.821 56.100 -0.036 0.000 0.981 137 R CB -0.393 29.894 30.300 -0.022 0.000 0.870 137 R HN 0.709 nan 8.270 nan 0.000 0.451 138 G N -1.185 107.591 108.800 -0.041 0.000 2.353 138 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.615 138 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.615 138 G C -1.519 173.320 174.900 -0.102 0.000 1.280 138 G CA -0.953 44.094 45.100 -0.088 0.000 1.000 138 G HN -0.033 nan 8.290 nan 0.000 0.516 139 V N 0.996 120.804 119.914 -0.176 0.000 2.409 139 V HA 0.582 4.702 4.120 -0.001 0.000 0.291 139 V C 0.945 176.945 176.094 -0.157 0.000 1.020 139 V CA -0.700 61.457 62.300 -0.239 0.000 0.848 139 V CB 1.519 33.146 31.823 -0.326 0.000 0.990 139 V HN 0.875 nan 8.190 nan 0.000 0.430 140 R N 3.462 123.890 120.500 -0.120 0.000 2.458 140 R HA 0.440 4.780 4.340 -0.001 0.000 0.303 140 R C 0.021 176.346 176.300 0.042 0.000 1.013 140 R CA 0.188 56.255 56.100 -0.055 0.000 1.026 140 R CB 0.389 30.657 30.300 -0.053 0.000 0.948 140 R HN 0.865 nan 8.270 nan 0.000 0.417 141 A N 4.531 127.388 122.820 0.061 0.000 2.320 141 A HA 0.488 4.808 4.320 -0.001 0.000 0.334 141 A C -1.374 176.381 177.584 0.285 0.000 1.147 141 A CA -0.719 51.437 52.037 0.199 0.000 0.820 141 A CB 0.844 19.929 19.000 0.141 0.000 1.218 141 A HN 0.784 nan 8.150 nan 0.000 0.482 142 Y N -0.774 119.623 120.300 0.162 0.000 2.499 142 Y HA 0.750 5.299 4.550 -0.001 0.000 0.347 142 Y C -0.023 175.773 175.900 -0.173 0.000 0.987 142 Y CA -1.214 56.887 58.100 0.002 0.000 1.044 142 Y CB 1.285 39.615 38.460 -0.216 0.000 1.245 142 Y HN 0.811 nan 8.280 nan 0.000 0.461 143 A N 2.526 125.037 122.820 -0.516 0.000 2.404 143 A HA 0.476 4.795 4.320 -0.001 0.000 0.273 143 A C -0.092 177.174 177.584 -0.529 0.000 1.144 143 A CA -0.143 51.225 52.037 -1.115 0.000 0.806 143 A CB -0.207 17.655 19.000 -1.898 0.000 1.080 143 A HN 0.749 nan 8.150 nan 0.000 0.509 144 S N 2.422 117.861 115.700 -0.435 0.000 2.640 144 S HA 0.707 5.177 4.470 -0.001 0.000 0.320 144 S C -0.369 174.214 174.600 -0.029 0.000 1.097 144 S CA -0.328 57.778 58.200 -0.157 0.000 1.092 144 S CB 0.365 63.503 63.200 -0.104 0.000 0.988 144 S HN 0.792 nan 8.310 nan 0.000 0.470 145 S N 3.458 119.151 115.700 -0.012 0.000 2.607 145 S HA 0.563 5.032 4.470 -0.001 0.000 0.273 145 S C -0.920 173.613 174.600 -0.111 0.000 1.148 145 S CA -0.747 57.326 58.200 -0.212 0.000 0.833 145 S CB 1.022 63.924 63.200 -0.496 0.000 1.130 145 S HN 0.736 nan 8.310 nan 0.000 0.470 146 I N 2.404 122.917 120.570 -0.095 0.000 2.416 146 I HA 0.278 4.448 4.170 -0.001 0.000 0.288 146 I C -0.740 175.341 176.117 -0.060 0.000 1.051 146 I CA -0.074 61.266 61.300 0.067 0.000 1.375 146 I CB 0.291 38.355 38.000 0.106 0.000 1.407 146 I HN 0.562 nan 8.210 nan 0.000 0.516 147 Y N 4.522 124.876 120.300 0.091 0.000 2.593 147 Y HA 0.325 4.875 4.550 -0.000 0.000 0.330 147 Y C 0.343 176.363 175.900 0.200 0.000 1.223 147 Y CA -0.254 57.888 58.100 0.069 0.000 1.350 147 Y CB 0.573 39.041 38.460 0.014 0.000 1.499 147 Y HN 0.392 nan 8.280 nan 0.000 0.554 148 W N 1.333 122.772 121.300 0.232 0.000 2.124 148 W HA 0.012 4.672 4.660 -0.001 0.000 0.356 148 W C 0.346 176.927 176.519 0.104 0.000 1.302 148 W CA -0.000 57.423 57.345 0.130 0.000 1.293 148 W CB -0.219 29.315 29.460 0.123 0.000 1.199 148 W HN 0.600 nan 8.180 nan 0.000 0.606 149 D N 0.123 120.682 120.400 0.265 0.000 2.873 149 D HA -0.199 4.441 4.640 -0.001 0.000 0.228 149 D C -0.619 175.750 176.300 0.115 0.000 1.122 149 D CA 0.795 54.879 54.000 0.140 0.000 0.758 149 D CB -1.639 39.259 40.800 0.163 0.000 1.094 149 D HN 0.153 nan 8.370 nan 0.000 0.434 150 L N 0.210 121.500 121.223 0.112 0.000 2.334 150 L HA 0.466 4.806 4.340 -0.001 0.000 0.272 150 L C 1.495 178.396 176.870 0.051 0.000 1.020 150 L CA -0.721 54.169 54.840 0.083 0.000 0.812 150 L CB 1.656 43.774 42.059 0.098 0.000 1.264 150 L HN -0.010 nan 8.230 nan 0.000 0.439 151 T N -2.134 112.442 114.554 0.037 0.000 2.828 151 T HA 0.231 4.580 4.350 -0.001 0.000 0.290 151 T C -1.995 172.718 174.700 0.022 0.000 1.019 151 T CA -1.544 60.569 62.100 0.022 0.000 1.031 151 T CB 1.173 70.050 68.868 0.015 0.000 1.001 151 T HN 0.313 nan 8.240 nan 0.000 0.531 152 P HA -0.097 nan 4.420 nan 0.000 0.215 152 P C 0.764 178.071 177.300 0.011 0.000 1.157 152 P CA 1.376 64.483 63.100 0.011 0.000 0.874 152 P CB -0.145 31.558 31.700 0.004 0.000 0.790 153 D N -1.201 119.204 120.400 0.008 0.000 2.144 153 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 153 D C 2.049 178.353 176.300 0.006 0.000 0.978 153 D CA 0.996 54.998 54.000 0.004 0.000 0.833 153 D CB -0.576 40.225 40.800 0.001 0.000 0.961 153 D HN 0.324 nan 8.370 nan 0.000 0.470 154 Q N 0.398 120.206 119.800 0.013 0.000 2.083 154 Q HA 0.017 4.357 4.340 -0.001 0.000 0.198 154 Q C 2.304 178.321 176.000 0.027 0.000 0.969 154 Q CA 1.169 56.983 55.803 0.018 0.000 0.838 154 Q CB -0.133 28.622 28.738 0.029 0.000 0.900 154 Q HN 0.290 nan 8.270 nan 0.000 0.436 155 A N 1.433 124.276 122.820 0.038 0.000 1.877 155 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 155 A C 2.335 179.941 177.584 0.036 0.000 1.186 155 A CA 1.742 53.809 52.037 0.049 0.000 0.620 155 A CB -0.941 18.088 19.000 0.048 0.000 0.822 155 A HN 0.392 nan 8.150 nan 0.000 0.443 156 A N -0.270 122.562 122.820 0.020 0.000 1.933 156 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 156 A C 1.787 179.370 177.584 -0.002 0.000 1.175 156 A CA 1.864 53.908 52.037 0.011 0.000 0.628 156 A CB -0.562 18.441 19.000 0.005 0.000 0.814 156 A HN 0.480 nan 8.150 nan 0.000 0.444 157 D N -0.234 120.159 120.400 -0.012 0.000 2.084 157 D HA -0.137 4.502 4.640 -0.001 0.000 0.194 157 D C 1.929 178.184 176.300 -0.076 0.000 0.990 157 D CA 1.524 55.500 54.000 -0.039 0.000 0.826 157 D CB -0.405 40.372 40.800 -0.039 0.000 0.971 157 D HN 0.632 nan 8.370 nan 0.000 0.453 158 E N -0.073 120.091 120.200 -0.059 0.000 2.110 158 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 158 E C 2.079 178.616 176.600 -0.105 0.000 0.988 158 E CA 0.265 56.594 56.400 -0.120 0.000 0.804 158 E CB -0.045 29.666 29.700 0.018 0.000 0.745 158 E HN 0.076 nan 8.360 nan 0.000 0.458 159 L N 0.901 122.148 121.223 0.041 0.000 2.017 159 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 159 L C 2.221 179.125 176.870 0.056 0.000 1.073 159 L CA 2.089 56.997 54.840 0.113 0.000 0.745 159 L CB -0.659 41.447 42.059 0.080 0.000 0.894 159 L HN 0.037 nan 8.230 nan 0.000 0.432 160 A N -0.541 122.278 122.820 -0.002 0.000 1.940 160 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 160 A C 2.339 179.894 177.584 -0.047 0.000 1.176 160 A CA 1.651 53.681 52.037 -0.011 0.000 0.631 160 A CB -1.637 17.349 19.000 -0.023 0.000 0.814 160 A HN 0.560 nan 8.150 nan 0.000 0.446 161 G N -1.384 107.323 108.800 -0.156 0.000 2.440 161 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 161 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 161 G C 1.430 176.173 174.900 -0.263 0.000 1.154 161 G CA 0.959 45.883 45.100 -0.293 0.000 0.767 161 G HN 0.710 nan 8.290 nan 0.000 0.552 162 W N 0.194 121.518 121.300 0.040 0.000 2.381 162 W HA 0.001 4.660 4.660 -0.001 0.000 0.301 162 W C 2.674 179.304 176.519 0.185 0.000 1.205 162 W CA 0.317 57.713 57.345 0.085 0.000 1.285 162 W CB -0.411 28.992 29.460 -0.095 0.000 1.133 162 W HN 0.004 nan 8.180 nan 0.000 0.521 163 V N 0.443 120.530 119.914 0.288 0.000 2.295 163 V HA -0.337 3.783 4.120 -0.001 0.000 0.246 163 V C 2.079 178.253 176.094 0.134 0.000 1.049 163 V CA 2.273 64.691 62.300 0.197 0.000 1.024 163 V CB -0.956 30.933 31.823 0.110 0.000 0.648 163 V HN 0.217 nan 8.190 nan 0.000 0.447 164 E N -0.207 120.041 120.200 0.080 0.000 2.118 164 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 164 E C 2.123 178.755 176.600 0.054 0.000 0.992 164 E CA 1.195 57.617 56.400 0.037 0.000 0.804 164 E CB 0.021 29.717 29.700 -0.006 0.000 0.741 164 E HN 0.556 nan 8.360 nan 0.000 0.458 165 Q N -1.234 118.640 119.800 0.123 0.000 2.472 165 Q HA 0.033 4.373 4.340 -0.001 0.000 0.208 165 Q C 1.349 177.389 176.000 0.067 0.000 0.958 165 Q CA 1.033 56.923 55.803 0.145 0.000 0.932 165 Q CB 0.929 29.853 28.738 0.311 0.000 1.007 165 Q HN 0.469 nan 8.270 nan 0.000 0.508 166 G N -0.593 108.244 108.800 0.062 0.000 2.229 166 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.189 166 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.189 166 G C -0.160 174.667 174.900 -0.122 0.000 1.000 166 G CA -0.618 44.434 45.100 -0.080 0.000 0.663 166 G HN 0.229 nan 8.290 nan 0.000 0.493 167 F N 1.804 121.767 119.950 0.022 0.000 2.459 167 F HA 0.464 4.990 4.527 -0.001 0.000 0.346 167 F C 1.901 177.701 175.800 -0.000 0.000 1.128 167 F CA 1.139 59.140 58.000 0.001 0.000 1.268 167 F CB 1.509 40.533 39.000 0.040 0.000 1.161 167 F HN 0.058 nan 8.300 nan 0.000 0.583 168 T N -0.662 113.984 114.554 0.152 0.000 3.092 168 T HA 0.695 5.045 4.350 -0.001 0.000 0.258 168 T C -0.064 174.652 174.700 0.027 0.000 1.031 168 T CA 0.073 62.209 62.100 0.061 0.000 0.925 168 T CB -0.142 68.726 68.868 0.000 0.000 1.036 168 T HN 0.711 nan 8.240 nan 0.000 0.544 169 A N 0.178 123.040 122.820 0.071 0.000 2.594 169 A HA 0.888 5.208 4.320 -0.001 0.000 0.296 169 A C -1.108 176.464 177.584 -0.020 0.000 1.061 169 A CA -0.551 51.459 52.037 -0.045 0.000 0.689 169 A CB 1.068 19.968 19.000 -0.168 0.000 1.280 169 A HN 1.003 nan 8.150 nan 0.000 0.406 170 A N 1.017 123.771 122.820 -0.110 0.000 2.594 170 A HA 0.857 5.177 4.320 -0.001 0.000 0.291 170 A C -0.819 176.652 177.584 -0.189 0.000 1.105 170 A CA -0.557 51.406 52.037 -0.123 0.000 0.694 170 A CB 1.433 20.378 19.000 -0.092 0.000 1.291 170 A HN 0.948 nan 8.150 nan 0.000 0.410 171 K N 0.218 120.537 120.400 -0.135 0.000 2.164 171 K HA 0.687 5.007 4.320 -0.001 0.000 0.258 171 K C -1.679 174.849 176.600 -0.120 0.000 0.951 171 K CA -0.589 55.596 56.287 -0.170 0.000 0.844 171 K CB 1.454 33.892 32.500 -0.104 0.000 1.099 171 K HN 0.601 nan 8.250 nan 0.000 0.435 172 L N 3.580 124.746 121.223 -0.094 0.000 2.333 172 L HA 0.423 4.763 4.340 -0.001 0.000 0.280 172 L C -1.102 175.740 176.870 -0.048 0.000 1.004 172 L CA -0.438 54.365 54.840 -0.061 0.000 0.820 172 L CB 1.317 43.368 42.059 -0.013 0.000 1.247 172 L HN 0.475 nan 8.230 nan 0.000 0.416 173 K N 4.662 125.006 120.400 -0.094 0.000 2.322 173 K HA 0.535 4.855 4.320 -0.001 0.000 0.283 173 K C -0.427 176.323 176.600 0.251 0.000 1.042 173 K CA -0.161 56.112 56.287 -0.024 0.000 0.958 173 K CB 1.445 33.777 32.500 -0.281 0.000 0.984 173 K HN 0.576 nan 8.250 nan 0.000 0.473 174 V N -2.228 117.875 119.914 0.314 0.000 3.167 174 V HA 0.879 4.999 4.120 -0.001 0.000 0.310 174 V C 0.688 177.011 176.094 0.381 0.000 1.207 174 V CA 0.011 62.493 62.300 0.303 0.000 1.059 174 V CB 1.563 33.474 31.823 0.147 0.000 1.079 174 V HN 0.828 nan 8.190 nan 0.000 0.446 175 G N 1.073 109.984 108.800 0.185 0.000 2.253 175 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.209 175 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.209 175 G C 0.995 175.887 174.900 -0.012 0.000 0.997 175 G CA 0.928 46.117 45.100 0.148 0.000 0.640 175 G HN 1.224 nan 8.290 nan 0.000 0.496 176 R N 1.113 121.438 120.500 -0.292 0.000 2.093 176 R HA 0.540 4.879 4.340 -0.001 0.000 0.224 176 R C 1.134 177.221 176.300 -0.354 0.000 1.101 176 R CA 1.812 57.558 56.100 -0.591 0.000 0.979 176 R CB -0.038 29.313 30.300 -1.582 0.000 0.877 176 R HN 1.015 nan 8.270 nan 0.000 0.441 177 A N 0.633 123.286 122.820 -0.277 0.000 2.876 177 A HA 0.403 4.722 4.320 -0.001 0.000 0.309 177 A C -2.406 175.119 177.584 -0.098 0.000 1.168 177 A CA -1.340 50.598 52.037 -0.165 0.000 0.762 177 A CB 1.607 20.505 19.000 -0.170 0.000 1.262 177 A HN 0.124 nan 8.150 nan 0.000 0.435 178 P HA -0.101 nan 4.420 nan 0.000 0.218 178 P C 1.631 178.911 177.300 -0.035 0.000 1.149 178 P CA 0.947 64.026 63.100 -0.035 0.000 0.817 178 P CB 0.239 31.930 31.700 -0.016 0.000 0.785 179 R N -0.080 120.398 120.500 -0.036 0.000 2.075 179 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 179 R C 2.091 178.373 176.300 -0.030 0.000 1.126 179 R CA 1.449 57.531 56.100 -0.030 0.000 0.963 179 R CB -0.214 30.070 30.300 -0.027 0.000 0.858 179 R HN 0.164 nan 8.270 nan 0.000 0.435 180 K N 0.083 120.461 120.400 -0.037 0.000 2.057 180 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 180 K C 1.578 178.165 176.600 -0.021 0.000 1.050 180 K CA 1.415 57.684 56.287 -0.030 0.000 0.935 180 K CB -0.002 32.474 32.500 -0.041 0.000 0.715 180 K HN 0.135 nan 8.250 nan 0.000 0.439 181 D N 1.028 121.413 120.400 -0.026 0.000 2.116 181 D HA -0.205 4.435 4.640 -0.001 0.000 0.193 181 D C 1.863 178.151 176.300 -0.019 0.000 0.998 181 D CA 1.620 55.613 54.000 -0.011 0.000 0.836 181 D CB -0.253 40.541 40.800 -0.010 0.000 0.951 181 D HN 0.236 nan 8.370 nan 0.000 0.449 182 A N 1.063 123.865 122.820 -0.029 0.000 1.902 182 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 182 A C 2.352 179.922 177.584 -0.022 0.000 1.181 182 A CA 2.268 54.286 52.037 -0.032 0.000 0.623 182 A CB -0.697 18.283 19.000 -0.033 0.000 0.818 182 A HN 0.249 nan 8.150 nan 0.000 0.443 183 A N 0.334 123.143 122.820 -0.017 0.000 1.902 183 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 183 A C 1.933 179.513 177.584 -0.007 0.000 1.181 183 A CA 1.920 53.950 52.037 -0.012 0.000 0.623 183 A CB -0.661 18.333 19.000 -0.010 0.000 0.818 183 A HN 0.540 nan 8.150 nan 0.000 0.443 184 N N 0.280 118.978 118.700 -0.003 0.000 2.043 184 N HA -0.118 4.622 4.740 -0.001 0.000 0.193 184 N C 1.650 177.160 175.510 0.001 0.000 1.037 184 N CA 1.516 54.570 53.050 0.006 0.000 0.851 184 N CB -0.617 37.882 38.487 0.019 0.000 1.027 184 N HN 0.496 nan 8.380 nan 0.000 0.422 185 L N 0.809 122.027 121.223 -0.009 0.000 2.012 185 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 185 L C 2.472 179.333 176.870 -0.015 0.000 1.073 185 L CA 1.256 56.085 54.840 -0.017 0.000 0.748 185 L CB -0.278 41.761 42.059 -0.034 0.000 0.891 185 L HN 0.180 nan 8.230 nan 0.000 0.431 186 R N 0.020 120.511 120.500 -0.015 0.000 2.073 186 R HA -0.038 4.302 4.340 -0.001 0.000 0.234 186 R C 1.307 177.603 176.300 -0.008 0.000 1.134 186 R CA 0.807 56.900 56.100 -0.012 0.000 0.952 186 R CB -0.483 29.809 30.300 -0.013 0.000 0.850 186 R HN 0.337 nan 8.270 nan 0.000 0.433 190 Q N 0.511 120.309 119.800 -0.003 0.000 2.096 190 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 190 Q C 1.711 177.710 176.000 -0.001 0.000 0.982 190 Q CA 2.280 58.082 55.803 -0.003 0.000 0.850 190 Q CB -0.006 28.730 28.738 -0.003 0.000 0.901 190 Q HN 0.164 nan 8.270 nan 0.000 0.422 191 R N -0.204 120.296 120.500 -0.001 0.000 2.073 191 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 191 R C 2.124 178.426 176.300 0.002 0.000 1.134 191 R CA 1.930 58.030 56.100 -0.000 0.000 0.952 191 R CB -0.275 30.025 30.300 0.000 0.000 0.850 191 R HN 0.354 nan 8.270 nan 0.000 0.433 192 V N -2.990 116.927 119.914 0.005 0.000 3.471 192 V HA 0.441 4.560 4.120 -0.001 0.000 0.258 192 V C 1.018 177.116 176.094 0.006 0.000 1.192 192 V CA 0.427 62.732 62.300 0.008 0.000 1.116 192 V CB -0.487 31.344 31.823 0.015 0.000 0.792 192 V HN 0.558 nan 8.190 nan 0.000 0.459 193 G N 0.324 109.126 108.800 0.003 0.000 2.750 193 G HA2 0.044 4.004 3.960 -0.001 0.000 0.228 193 G HA3 0.044 4.004 3.960 -0.001 0.000 0.228 193 G C 0.702 175.604 174.900 0.003 0.000 1.367 193 G CA -0.028 45.074 45.100 0.003 0.000 0.871 193 G HN 1.508 nan 8.290 nan 0.000 0.560 194 A N -1.287 121.536 122.820 0.004 0.000 2.208 194 A HA 0.294 4.613 4.320 -0.001 0.000 0.209 194 A C 1.660 179.249 177.584 0.008 0.000 1.161 194 A CA 1.930 53.970 52.037 0.006 0.000 0.782 194 A CB -0.076 18.929 19.000 0.008 0.000 0.816 194 A HN 0.568 nan 8.150 nan 0.000 0.477 195 D N -0.556 119.848 120.400 0.006 0.000 2.339 195 D HA 0.158 4.797 4.640 -0.001 0.000 0.217 195 D C -0.134 176.166 176.300 0.001 0.000 1.050 195 D CA 0.455 54.458 54.000 0.006 0.000 0.856 195 D CB 0.592 41.395 40.800 0.006 0.000 0.922 195 D HN 0.155 nan 8.370 nan 0.000 0.518 196 V N 1.886 121.799 119.914 -0.002 0.000 2.459 196 V HA 0.144 4.263 4.120 -0.001 0.000 0.295 196 V C 0.264 176.338 176.094 -0.034 0.000 1.029 196 V CA -0.846 61.448 62.300 -0.010 0.000 0.874 196 V CB 2.450 34.277 31.823 0.008 0.000 0.985 196 V HN -0.139 nan 8.190 nan 0.000 0.438 197 E N 4.559 124.711 120.200 -0.080 0.000 2.289 197 E HA 0.432 4.781 4.350 -0.001 0.000 0.278 197 E C -0.667 175.837 176.600 -0.160 0.000 1.032 197 E CA -0.079 56.242 56.400 -0.133 0.000 0.854 197 E CB 1.816 31.333 29.700 -0.304 0.000 1.046 197 E HN 0.494 nan 8.360 nan 0.000 0.409 198 I N 4.244 124.740 120.570 -0.124 0.000 2.355 198 I HA 0.171 4.341 4.170 -0.001 0.000 0.288 198 I C -0.533 175.469 176.117 -0.192 0.000 0.999 198 I CA -0.836 60.381 61.300 -0.138 0.000 1.163 198 I CB 0.714 38.671 38.000 -0.072 0.000 1.316 198 I HN 0.119 nan 8.210 nan 0.000 0.454 199 L N 7.189 128.219 121.223 -0.321 0.000 2.344 199 L HA 0.616 4.956 4.340 -0.001 0.000 0.272 199 L C -0.097 176.676 176.870 -0.161 0.000 1.035 199 L CA -0.742 53.844 54.840 -0.423 0.000 0.807 199 L CB 1.736 43.196 42.059 -0.999 0.000 1.237 199 L HN 0.232 nan 8.230 nan 0.000 0.442 200 V N 0.777 120.715 119.914 0.041 0.000 2.789 200 V HA 0.528 4.648 4.120 -0.001 0.000 0.311 200 V C -1.365 174.900 176.094 0.287 0.000 1.073 200 V CA -0.565 61.810 62.300 0.125 0.000 0.921 200 V CB 2.210 34.066 31.823 0.056 0.000 1.009 200 V HN 0.749 nan 8.190 nan 0.000 0.426 201 D N 3.092 123.609 120.400 0.195 0.000 2.620 201 D HA 0.600 5.239 4.640 -0.001 0.000 0.252 201 D C 0.237 176.641 176.300 0.173 0.000 1.207 201 D CA -0.128 53.980 54.000 0.179 0.000 0.884 201 D CB 2.259 43.105 40.800 0.076 0.000 1.262 201 D HN 0.559 nan 8.370 nan 0.000 0.552 202 A N 3.650 126.601 122.820 0.218 0.000 2.308 202 A HA 0.128 4.448 4.320 -0.001 0.000 0.217 202 A C 0.851 178.528 177.584 0.155 0.000 1.216 202 A CA -0.149 52.031 52.037 0.237 0.000 0.864 202 A CB -0.285 18.905 19.000 0.317 0.000 0.902 202 A HN 0.730 nan 8.150 nan 0.000 0.499 203 N N 0.464 119.207 118.700 0.071 0.000 2.716 203 N HA -0.257 4.482 4.740 -0.001 0.000 0.250 203 N C -0.333 175.204 175.510 0.045 0.000 1.033 203 N CA 1.244 54.310 53.050 0.027 0.000 0.727 203 N CB -1.184 37.300 38.487 -0.005 0.000 0.950 203 N HN 0.788 nan 8.380 nan 0.000 0.541 204 Q N -3.741 116.076 119.800 0.029 0.000 2.460 204 Q HA -0.250 4.090 4.340 -0.001 0.000 0.248 204 Q C 0.948 176.978 176.000 0.050 0.000 0.847 204 Q CA 1.286 57.103 55.803 0.023 0.000 1.214 204 Q CB -1.969 26.785 28.738 0.027 0.000 1.523 204 Q HN 0.754 nan 8.270 nan 0.000 0.602 205 S N -1.003 114.752 115.700 0.092 0.000 2.603 205 S HA 0.247 4.717 4.470 -0.001 0.000 0.220 205 S C 0.652 175.305 174.600 0.087 0.000 0.967 205 S CA -0.089 58.182 58.200 0.118 0.000 0.920 205 S CB 0.252 63.573 63.200 0.202 0.000 0.773 205 S HN 0.332 nan 8.310 nan 0.000 0.529 206 L N 1.248 122.509 121.223 0.063 0.000 2.334 206 L HA 0.716 5.056 4.340 -0.001 0.000 0.273 206 L C 0.906 177.785 176.870 0.015 0.000 1.013 206 L CA -0.933 53.940 54.840 0.054 0.000 0.816 206 L CB 1.455 43.568 42.059 0.090 0.000 1.278 206 L HN 0.222 nan 8.230 nan 0.000 0.431 207 G N 0.543 109.359 108.800 0.027 0.000 2.588 207 G HA2 0.272 4.232 3.960 -0.001 0.000 0.281 207 G HA3 0.272 4.232 3.960 -0.001 0.000 0.281 207 G C 0.618 175.502 174.900 -0.026 0.000 1.236 207 G CA -0.455 44.653 45.100 0.013 0.000 0.969 207 G HN 0.715 nan 8.290 nan 0.000 0.504 208 R N -1.272 119.175 120.500 -0.088 0.000 2.091 208 R HA -0.095 4.244 4.340 -0.001 0.000 0.238 208 R C 2.108 178.246 176.300 -0.270 0.000 1.136 208 R CA 1.586 57.543 56.100 -0.238 0.000 0.959 208 R CB -0.225 29.844 30.300 -0.386 0.000 0.856 208 R HN 0.625 nan 8.270 nan 0.000 0.437 209 H N -0.135 118.941 119.070 0.009 0.000 2.448 209 H HA 0.006 4.562 4.556 -0.001 0.000 0.292 209 H C 1.340 176.685 175.328 0.029 0.000 1.035 209 H CA 0.834 56.892 56.048 0.017 0.000 1.349 209 H CB 0.116 29.884 29.762 0.011 0.000 1.425 209 H HN 0.220 nan 8.280 nan 0.000 0.539 210 D N 0.993 121.468 120.400 0.126 0.000 2.178 210 D HA -0.044 4.596 4.640 -0.001 0.000 0.202 210 D C 2.210 178.575 176.300 0.108 0.000 0.974 210 D CA 0.818 54.875 54.000 0.095 0.000 0.841 210 D CB -0.037 40.811 40.800 0.080 0.000 0.953 210 D HN 0.290 nan 8.370 nan 0.000 0.478 211 A N 0.768 123.652 122.820 0.105 0.000 1.930 211 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 211 A C 2.364 180.079 177.584 0.218 0.000 1.175 211 A CA 0.731 52.895 52.037 0.211 0.000 0.627 211 A CB -0.692 18.340 19.000 0.054 0.000 0.815 211 A HN 0.172 nan 8.150 nan 0.000 0.443 212 L N -0.536 120.744 121.223 0.095 0.000 2.083 212 L HA -0.058 4.282 4.340 -0.001 0.000 0.209 212 L C 2.027 178.936 176.870 0.066 0.000 1.083 212 L CA 0.451 55.335 54.840 0.074 0.000 0.752 212 L CB -0.682 41.395 42.059 0.031 0.000 0.899 212 L HN 0.449 nan 8.230 nan 0.000 0.433 216 R N 0.293 120.770 120.500 -0.038 0.000 2.096 216 R HA 0.030 4.369 4.340 -0.001 0.000 0.235 216 R C 1.855 178.126 176.300 -0.047 0.000 1.127 216 R CA 1.859 57.943 56.100 -0.027 0.000 0.968 216 R CB -0.226 30.068 30.300 -0.010 0.000 0.861 216 R HN 0.317 nan 8.270 nan 0.000 0.440 217 I N 1.112 121.640 120.570 -0.071 0.000 2.202 217 I HA -0.220 3.949 4.170 -0.001 0.000 0.242 217 I C 2.310 178.370 176.117 -0.096 0.000 1.091 217 I CA 1.412 62.666 61.300 -0.077 0.000 1.368 217 I CB -1.055 36.894 38.000 -0.085 0.000 1.058 217 I HN 0.183 nan 8.210 nan 0.000 0.410 218 L N 0.314 121.446 121.223 -0.153 0.000 2.079 218 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 218 L C 2.373 179.195 176.870 -0.081 0.000 1.081 218 L CA 1.631 56.379 54.840 -0.153 0.000 0.752 218 L CB -0.800 41.098 42.059 -0.269 0.000 0.896 218 L HN 0.251 nan 8.230 nan 0.000 0.433 219 D N 0.357 120.720 120.400 -0.062 0.000 2.097 219 D HA -0.232 4.408 4.640 -0.001 0.000 0.195 219 D C 2.058 178.344 176.300 -0.024 0.000 0.989 219 D CA 1.277 55.260 54.000 -0.029 0.000 0.827 219 D CB 0.146 40.936 40.800 -0.016 0.000 0.966 219 D HN 0.128 nan 8.370 nan 0.000 0.456 220 E N 0.117 120.300 120.200 -0.029 0.000 2.110 220 E HA -0.046 4.304 4.350 -0.001 0.000 0.193 220 E C 1.648 178.235 176.600 -0.022 0.000 0.988 220 E CA 1.447 57.834 56.400 -0.022 0.000 0.804 220 E CB -0.529 29.157 29.700 -0.023 0.000 0.745 220 E HN 0.268 nan 8.360 nan 0.000 0.458 221 A N -0.733 122.068 122.820 -0.031 0.000 2.238 221 A HA 0.330 4.649 4.320 -0.001 0.000 0.208 221 A C 1.588 179.160 177.584 -0.020 0.000 1.177 221 A CA 0.875 52.896 52.037 -0.028 0.000 0.804 221 A CB -0.644 18.334 19.000 -0.038 0.000 0.823 221 A HN 0.423 nan 8.150 nan 0.000 0.482 222 G N -1.161 107.629 108.800 -0.017 0.000 2.225 222 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.264 222 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.264 222 G C 0.214 175.115 174.900 0.003 0.000 1.060 222 G CA 0.028 45.126 45.100 -0.004 0.000 0.833 222 G HN 0.586 nan 8.290 nan 0.000 0.498 223 C N -0.815 118.479 119.300 -0.010 0.000 2.662 223 C HA 0.291 4.750 4.460 -0.001 0.000 0.420 223 C C 1.903 176.920 174.990 0.045 0.000 1.314 223 C CA 0.434 59.451 59.018 -0.001 0.000 1.963 223 C CB -0.021 27.700 27.740 -0.031 0.000 2.686 223 C HN 0.497 nan 8.230 nan 0.000 0.609 224 Y N 1.652 121.890 120.300 -0.103 0.000 2.163 224 Y HA 0.091 4.641 4.550 -0.001 0.000 0.288 224 Y C 0.819 176.766 175.900 0.078 0.000 1.136 224 Y CA 2.030 60.076 58.100 -0.090 0.000 1.147 224 Y CB 0.145 38.437 38.460 -0.281 0.000 0.987 224 Y HN 0.851 nan 8.280 nan 0.000 0.509 225 W N -1.652 119.707 121.300 0.097 0.000 3.075 225 W HA 0.468 5.128 4.660 -0.001 0.000 0.334 225 W C -2.507 174.097 176.519 0.141 0.000 1.243 225 W CA -2.559 54.824 57.345 0.063 0.000 1.170 225 W CB 0.031 29.528 29.460 0.062 0.000 1.452 225 W HN -0.195 nan 8.180 nan 0.000 0.572 226 F N 3.580 123.731 119.950 0.336 0.000 2.430 226 F HA 0.463 4.990 4.527 -0.001 0.000 0.362 226 F C -0.351 175.495 175.800 0.078 0.000 1.103 226 F CA -1.944 56.168 58.000 0.187 0.000 1.045 226 F CB 0.861 39.913 39.000 0.088 0.000 1.276 226 F HN 0.594 nan 8.300 nan 0.000 0.444 227 E N 4.396 124.786 120.200 0.316 0.000 2.216 227 E HA 0.197 4.546 4.350 -0.001 0.000 0.279 227 E C -0.268 176.293 176.600 -0.066 0.000 0.997 227 E CA -0.268 56.103 56.400 -0.049 0.000 0.817 227 E CB 0.714 30.402 29.700 -0.020 0.000 1.096 227 E HN 0.666 nan 8.360 nan 0.000 0.393 228 E N 3.000 123.115 120.200 -0.142 0.000 2.160 228 E HA -0.180 4.169 4.350 -0.001 0.000 0.180 228 E C -1.802 174.694 176.600 -0.174 0.000 1.452 228 E CA 0.014 56.355 56.400 -0.099 0.000 0.683 228 E CB -0.408 29.254 29.700 -0.064 0.000 1.072 228 E HN 0.525 nan 8.360 nan 0.000 0.332 229 P HA -0.103 nan 4.420 nan 0.000 0.221 229 P C 0.503 177.578 177.300 -0.375 0.000 1.150 229 P CA 1.298 63.934 63.100 -0.772 0.000 0.800 229 P CB 0.377 31.154 31.700 -1.538 0.000 0.787 230 L N -2.412 118.624 121.223 -0.312 0.000 2.341 230 L HA 0.387 4.726 4.340 -0.001 0.000 0.254 230 L C 0.427 177.301 176.870 0.005 0.000 1.040 230 L CA -1.338 53.389 54.840 -0.188 0.000 0.837 230 L CB 1.518 43.363 42.059 -0.357 0.000 1.425 230 L HN -0.340 nan 8.230 nan 0.000 0.414 231 S N 0.653 116.372 115.700 0.033 0.000 2.573 231 S HA 0.006 4.476 4.470 -0.001 0.000 0.297 231 S C 1.299 175.999 174.600 0.166 0.000 1.280 231 S CA -0.128 58.117 58.200 0.075 0.000 1.061 231 S CB 0.100 63.331 63.200 0.052 0.000 0.812 231 S HN 0.551 nan 8.310 nan 0.000 0.500 232 I N 1.577 122.214 120.570 0.111 0.000 2.700 232 I HA -0.070 4.100 4.170 -0.001 0.000 0.261 232 I C 1.131 177.324 176.117 0.127 0.000 1.219 232 I CA 1.325 62.687 61.300 0.102 0.000 1.463 232 I CB -0.291 37.705 38.000 -0.007 0.000 1.092 232 I HN 0.441 nan 8.210 nan 0.000 0.452 233 D N 0.994 121.444 120.400 0.083 0.000 2.317 233 D HA -0.085 4.554 4.640 -0.001 0.000 0.211 233 D C 0.438 176.752 176.300 0.023 0.000 0.966 233 D CA 0.979 55.003 54.000 0.039 0.000 0.876 233 D CB -0.146 40.669 40.800 0.024 0.000 0.927 233 D HN 0.435 nan 8.370 nan 0.000 0.519 234 D N 0.592 121.042 120.400 0.084 0.000 2.557 234 D HA 0.136 4.775 4.640 -0.001 0.000 0.236 234 D C 1.363 177.738 176.300 0.126 0.000 1.154 234 D CA -0.255 53.785 54.000 0.067 0.000 0.985 234 D CB -0.148 40.682 40.800 0.050 0.000 1.010 234 D HN 0.013 nan 8.370 nan 0.000 0.516 235 I N 1.047 121.556 120.570 -0.102 0.000 2.252 235 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 235 I C 2.123 178.173 176.117 -0.112 0.000 1.102 235 I CA 0.725 61.817 61.300 -0.347 0.000 1.385 235 I CB 0.021 37.670 38.000 -0.586 0.000 1.064 235 I HN 0.296 nan 8.210 nan 0.000 0.414 236 E N 1.718 121.872 120.200 -0.077 0.000 2.077 236 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 236 E C 2.169 178.755 176.600 -0.024 0.000 0.989 236 E CA 1.756 58.127 56.400 -0.047 0.000 0.800 236 E CB -0.581 29.092 29.700 -0.045 0.000 0.746 236 E HN 0.388 nan 8.360 nan 0.000 0.452 237 G N -0.954 107.830 108.800 -0.026 0.000 2.442 237 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.219 237 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.219 237 G C 1.189 176.027 174.900 -0.104 0.000 1.141 237 G CA 1.206 46.253 45.100 -0.089 0.000 0.763 237 G HN 0.403 nan 8.290 nan 0.000 0.554 238 H N -0.543 118.499 119.070 -0.047 0.000 2.387 238 H HA 0.053 4.608 4.556 -0.001 0.000 0.299 238 H C 2.550 177.873 175.328 -0.009 0.000 1.090 238 H CA 1.400 57.441 56.048 -0.011 0.000 1.332 238 H CB -0.006 29.826 29.762 0.117 0.000 1.386 238 H HN 0.239 nan 8.280 nan 0.000 0.516 239 R N 0.682 121.237 120.500 0.091 0.000 2.081 239 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 239 R C 1.954 178.267 176.300 0.021 0.000 1.131 239 R CA 1.522 57.647 56.100 0.042 0.000 0.960 239 R CB -0.266 30.037 30.300 0.006 0.000 0.856 239 R HN 0.320 nan 8.270 nan 0.000 0.436 240 I N 0.949 121.516 120.570 -0.004 0.000 2.179 240 I HA -0.331 3.839 4.170 -0.001 0.000 0.242 240 I C 2.291 178.403 176.117 -0.008 0.000 1.088 240 I CA 1.261 62.550 61.300 -0.018 0.000 1.357 240 I CB -0.281 37.688 38.000 -0.052 0.000 1.051 240 I HN 0.215 nan 8.210 nan 0.000 0.409 241 L N 0.205 121.418 121.223 -0.017 0.000 2.012 241 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 241 L C 2.799 179.696 176.870 0.045 0.000 1.073 241 L CA 1.459 56.308 54.840 0.014 0.000 0.748 241 L CB -0.605 41.443 42.059 -0.019 0.000 0.891 241 L HN 0.222 nan 8.230 nan 0.000 0.431 242 R N 0.364 120.892 120.500 0.047 0.000 2.096 242 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 242 R C 2.267 178.592 176.300 0.043 0.000 1.127 242 R CA 1.296 57.429 56.100 0.055 0.000 0.968 242 R CB -0.239 30.100 30.300 0.064 0.000 0.861 242 R HN 0.336 nan 8.270 nan 0.000 0.440 243 A N 0.555 123.395 122.820 0.033 0.000 2.125 243 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 243 A C 1.751 179.350 177.584 0.025 0.000 1.156 243 A CA 0.982 53.035 52.037 0.026 0.000 0.671 243 A CB -0.228 18.783 19.000 0.018 0.000 0.794 243 A HN 0.356 nan 8.150 nan 0.000 0.459 244 Q N -1.109 118.708 119.800 0.029 0.000 2.364 244 Q HA 0.012 4.351 4.340 -0.001 0.000 0.207 244 Q C 1.423 177.440 176.000 0.027 0.000 0.970 244 Q CA 0.859 56.680 55.803 0.029 0.000 0.888 244 Q CB -0.756 28.003 28.738 0.036 0.000 0.951 244 Q HN 1.031 nan 8.270 nan 0.000 0.469 245 G N 1.881 110.699 108.800 0.029 0.000 2.198 245 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 245 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 245 G C 0.382 175.296 174.900 0.023 0.000 1.025 245 G CA 0.718 45.833 45.100 0.025 0.000 0.769 245 G HN 0.504 nan 8.290 nan 0.000 0.507 246 T N -2.393 112.178 114.554 0.028 0.000 2.849 246 T HA 0.599 4.949 4.350 -0.001 0.000 0.284 246 T C -0.783 173.928 174.700 0.018 0.000 1.004 246 T CA -0.760 61.353 62.100 0.023 0.000 1.021 246 T CB 1.692 70.577 68.868 0.028 0.000 1.013 246 T HN -0.049 nan 8.240 nan 0.000 0.527 247 P HA 0.216 nan 4.420 nan 0.000 0.249 247 P C -0.447 176.843 177.300 -0.017 0.000 1.241 247 P CA -0.170 62.928 63.100 -0.004 0.000 0.781 247 P CB -0.054 31.643 31.700 -0.004 0.000 1.088 248 V N 1.383 121.304 119.914 0.011 0.000 2.432 248 V HA 0.149 4.268 4.120 -0.001 0.000 0.271 248 V C 0.907 177.039 176.094 0.063 0.000 1.046 248 V CA -0.540 61.781 62.300 0.034 0.000 0.945 248 V CB 0.439 32.301 31.823 0.064 0.000 0.992 248 V HN 0.053 nan 8.190 nan 0.000 0.471 249 R N 4.692 125.221 120.500 0.049 0.000 2.491 249 R HA 0.359 4.698 4.340 -0.001 0.000 0.283 249 R C -0.517 175.864 176.300 0.134 0.000 1.072 249 R CA -0.498 55.641 56.100 0.066 0.000 1.048 249 R CB 0.477 30.793 30.300 0.026 0.000 0.983 249 R HN 0.478 nan 8.270 nan 0.000 0.450 250 I N 2.576 123.192 120.570 0.077 0.000 2.352 250 I HA 0.256 4.425 4.170 -0.001 0.000 0.290 250 I C 0.404 176.481 176.117 -0.067 0.000 1.036 250 I CA -0.243 61.083 61.300 0.043 0.000 1.336 250 I CB 0.547 38.585 38.000 0.063 0.000 1.407 250 I HN 0.663 nan 8.210 nan 0.000 0.497 251 A N 4.854 127.561 122.820 -0.190 0.000 2.386 251 A HA 0.860 5.179 4.320 -0.001 0.000 0.311 251 A C -0.191 177.180 177.584 -0.355 0.000 1.068 251 A CA -0.485 51.308 52.037 -0.407 0.000 0.743 251 A CB 2.005 20.426 19.000 -0.966 0.000 1.258 251 A HN 0.664 nan 8.150 nan 0.000 0.429 252 T N -0.460 113.876 114.554 -0.365 0.000 2.786 252 T HA 0.622 4.972 4.350 -0.001 0.000 0.316 252 T C 0.299 174.824 174.700 -0.290 0.000 1.503 252 T CA 0.670 62.554 62.100 -0.359 0.000 1.019 252 T CB 1.293 69.869 68.868 -0.486 0.000 1.415 252 T HN 2.212 nan 8.240 nan 0.000 0.496 253 G N 1.512 110.165 108.800 -0.244 0.000 3.509 253 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.220 253 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.220 253 G C 0.754 175.619 174.900 -0.058 0.000 0.951 253 G CA 0.857 45.917 45.100 -0.066 0.000 0.844 253 G HN 0.856 nan 8.290 nan 0.000 0.568 254 E N 0.610 120.710 120.200 -0.167 0.000 2.265 254 E HA -0.053 4.297 4.350 -0.001 0.000 0.196 254 E C 1.135 177.509 176.600 -0.377 0.000 0.996 254 E CA 1.141 57.349 56.400 -0.320 0.000 0.832 254 E CB -0.145 29.225 29.700 -0.550 0.000 0.756 254 E HN 0.334 nan 8.360 nan 0.000 0.491 255 N N 0.441 118.967 118.700 -0.290 0.000 2.214 255 N HA 0.222 4.962 4.740 -0.001 0.000 0.214 255 N C -0.558 174.822 175.510 -0.217 0.000 1.132 255 N CA 0.061 52.991 53.050 -0.199 0.000 0.856 255 N CB 0.783 39.241 38.487 -0.048 0.000 1.020 255 N HN 0.171 nan 8.380 nan 0.000 0.509 256 L N 0.174 121.168 121.223 -0.382 0.000 2.322 256 L HA 0.318 4.657 4.340 -0.001 0.000 0.279 256 L C 0.233 176.930 176.870 -0.289 0.000 1.036 256 L CA -0.563 54.062 54.840 -0.358 0.000 0.807 256 L CB 1.070 42.594 42.059 -0.892 0.000 1.226 256 L HN 0.031 nan 8.230 nan 0.000 0.433 257 Y N -0.220 120.104 120.300 0.040 0.000 2.500 257 Y HA 0.121 4.671 4.550 -0.001 0.000 0.246 257 Y C 0.883 176.898 175.900 0.191 0.000 1.146 257 Y CA -0.364 57.815 58.100 0.130 0.000 1.230 257 Y CB 1.119 39.619 38.460 0.066 0.000 1.214 257 Y HN 0.613 nan 8.280 nan 0.000 0.526 258 T N -3.908 110.829 114.554 0.305 0.000 2.896 258 T HA 0.379 4.729 4.350 -0.001 0.000 0.297 258 T C 0.691 175.599 174.700 0.347 0.000 1.108 258 T CA -0.897 61.374 62.100 0.285 0.000 1.004 258 T CB 2.370 71.370 68.868 0.220 0.000 1.159 258 T HN -0.004 nan 8.240 nan 0.000 0.499 259 R N 0.634 121.273 120.500 0.230 0.000 2.105 259 R HA -0.028 4.311 4.340 -0.001 0.000 0.239 259 R C 1.081 177.490 176.300 0.181 0.000 1.135 259 R CA 1.507 57.715 56.100 0.181 0.000 0.967 259 R CB -0.215 30.111 30.300 0.043 0.000 0.861 259 R HN 0.688 nan 8.270 nan 0.000 0.442 260 N N -0.333 118.453 118.700 0.142 0.000 2.410 260 N HA 0.060 4.799 4.740 -0.001 0.000 0.231 260 N C 0.252 175.820 175.510 0.096 0.000 1.172 260 N CA 0.292 53.406 53.050 0.107 0.000 0.849 260 N CB 1.220 39.766 38.487 0.098 0.000 1.116 260 N HN 0.187 nan 8.380 nan 0.000 0.485 261 A N -0.335 122.548 122.820 0.105 0.000 1.937 261 A HA 0.252 4.572 4.320 -0.001 0.000 0.198 261 A C 1.265 178.863 177.584 0.024 0.000 1.635 261 A CA -0.221 51.834 52.037 0.029 0.000 1.111 261 A CB -0.167 18.808 19.000 -0.041 0.000 1.165 261 A HN 0.073 nan 8.150 nan 0.000 0.460 262 F N 1.717 121.714 119.950 0.079 0.000 2.186 262 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 262 F C 2.151 178.000 175.800 0.081 0.000 1.090 262 F CA 1.429 59.466 58.000 0.063 0.000 1.307 262 F CB -0.144 38.850 39.000 -0.011 0.000 1.019 262 F HN 0.183 nan 8.300 nan 0.000 0.489 263 N N 0.418 119.251 118.700 0.220 0.000 2.166 263 N HA -0.167 4.572 4.740 -0.001 0.000 0.186 263 N C 1.379 176.943 175.510 0.090 0.000 1.019 263 N CA 1.552 54.678 53.050 0.126 0.000 0.856 263 N CB -0.551 37.985 38.487 0.083 0.000 0.993 263 N HN 0.320 nan 8.380 nan 0.000 0.426 264 D N -0.389 120.053 120.400 0.069 0.000 2.144 264 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 264 D C 1.719 177.975 176.300 -0.074 0.000 0.984 264 D CA 0.824 54.816 54.000 -0.015 0.000 0.834 264 D CB -0.375 40.394 40.800 -0.051 0.000 0.955 264 D HN 0.349 nan 8.370 nan 0.000 0.465 265 Y N 1.368 121.634 120.300 -0.055 0.000 2.145 265 Y HA -0.116 4.434 4.550 -0.001 0.000 0.286 265 Y C 2.553 178.446 175.900 -0.012 0.000 1.145 265 Y CA 0.747 58.809 58.100 -0.064 0.000 1.148 265 Y CB -0.282 38.112 38.460 -0.110 0.000 0.981 265 Y HN -0.089 nan 8.280 nan 0.000 0.507 266 I N -0.253 120.419 120.570 0.170 0.000 2.076 266 I HA -0.376 3.793 4.170 -0.001 0.000 0.237 266 I C 2.378 178.531 176.117 0.060 0.000 1.059 266 I CA 1.584 62.950 61.300 0.109 0.000 1.317 266 I CB -0.548 37.510 38.000 0.096 0.000 1.037 266 I HN 0.152 nan 8.210 nan 0.000 0.398 267 R N 0.827 121.351 120.500 0.040 0.000 2.153 267 R HA -0.192 4.147 4.340 -0.001 0.000 0.252 267 R C 1.482 177.784 176.300 0.004 0.000 1.158 267 R CA 1.549 57.659 56.100 0.017 0.000 0.975 267 R CB -0.529 29.774 30.300 0.005 0.000 0.871 267 R HN 0.481 nan 8.270 nan 0.000 0.450 268 N N 0.969 119.659 118.700 -0.016 0.000 2.314 268 N HA -0.040 4.700 4.740 -0.001 0.000 0.200 268 N C -0.680 174.826 175.510 -0.006 0.000 1.135 268 N CA 0.346 53.376 53.050 -0.034 0.000 0.835 268 N CB 0.388 38.816 38.487 -0.097 0.000 0.989 268 N HN 0.086 nan 8.380 nan 0.000 0.478 269 D N -0.126 120.289 120.400 0.025 0.000 2.708 269 D HA -0.191 4.449 4.640 -0.001 0.000 0.236 269 D C 0.591 176.925 176.300 0.057 0.000 1.146 269 D CA 0.683 54.709 54.000 0.044 0.000 0.662 269 D CB -1.101 39.719 40.800 0.034 0.000 1.059 269 D HN 0.410 nan 8.370 nan 0.000 0.428 270 A N -0.349 122.519 122.820 0.080 0.000 2.343 270 A HA 0.419 4.738 4.320 -0.001 0.000 0.223 270 A C 0.871 178.580 177.584 0.208 0.000 1.214 270 A CA 0.008 52.119 52.037 0.123 0.000 0.900 270 A CB 0.826 19.841 19.000 0.025 0.000 0.942 270 A HN 0.386 nan 8.150 nan 0.000 0.507 271 I N -1.317 119.349 120.570 0.160 0.000 2.802 271 I HA 0.325 4.494 4.170 -0.001 0.000 0.298 271 I C -0.900 175.255 176.117 0.063 0.000 1.176 271 I CA -0.618 60.744 61.300 0.104 0.000 1.025 271 I CB 2.096 40.144 38.000 0.079 0.000 1.243 271 I HN 0.023 nan 8.210 nan 0.000 0.424 272 D N 4.175 124.590 120.400 0.025 0.000 2.431 272 D HA 0.183 4.823 4.640 -0.001 0.000 0.227 272 D C -0.328 175.972 176.300 -0.000 0.000 1.030 272 D CA 0.951 54.966 54.000 0.025 0.000 0.897 272 D CB 1.354 42.169 40.800 0.024 0.000 1.058 272 D HN 0.153 nan 8.370 nan 0.000 0.500 273 V N 2.256 122.130 119.914 -0.067 0.000 2.482 273 V HA 0.262 4.381 4.120 -0.001 0.000 0.295 273 V C -0.612 175.390 176.094 -0.154 0.000 1.026 273 V CA -0.737 61.489 62.300 -0.123 0.000 0.856 273 V CB 2.217 33.897 31.823 -0.237 0.000 1.001 273 V HN -0.083 nan 8.190 nan 0.000 0.424 274 L N 4.670 125.853 121.223 -0.068 0.000 2.305 274 L HA 0.444 4.784 4.340 -0.001 0.000 0.281 274 L C 0.915 177.772 176.870 -0.021 0.000 1.085 274 L CA 0.657 55.510 54.840 0.021 0.000 0.813 274 L CB 1.020 43.080 42.059 0.001 0.000 1.157 274 L HN 0.659 nan 8.230 nan 0.000 0.436 275 Q N 2.750 122.565 119.800 0.025 0.000 2.165 275 Q HA 0.388 4.727 4.340 -0.001 0.000 0.245 275 Q C 0.217 176.281 176.000 0.107 0.000 0.841 275 Q CA -0.469 55.302 55.803 -0.052 0.000 1.078 275 Q CB 0.871 29.524 28.738 -0.142 0.000 1.169 275 Q HN 0.783 nan 8.270 nan 0.000 0.475 276 A N 1.729 124.640 122.820 0.152 0.000 2.584 276 A HA -0.058 4.261 4.320 -0.001 0.000 0.239 276 A C -0.113 177.649 177.584 0.297 0.000 1.043 276 A CA 0.406 52.526 52.037 0.139 0.000 0.756 276 A CB 0.122 18.898 19.000 -0.372 0.000 0.963 276 A HN 0.210 nan 8.150 nan 0.000 0.511 277 D N 2.210 122.730 120.400 0.200 0.000 2.233 277 D HA 0.508 5.147 4.640 -0.001 0.000 0.240 277 D C 1.036 177.463 176.300 0.211 0.000 1.074 277 D CA 0.296 54.432 54.000 0.227 0.000 0.838 277 D CB 1.559 42.493 40.800 0.223 0.000 1.124 277 D HN 0.471 nan 8.370 nan 0.000 0.475 278 A N 2.918 125.885 122.820 0.245 0.000 1.978 278 A HA -0.172 4.148 4.320 -0.001 0.000 0.220 278 A C 1.872 179.565 177.584 0.180 0.000 1.170 278 A CA 1.994 54.142 52.037 0.185 0.000 0.636 278 A CB -0.436 18.672 19.000 0.179 0.000 0.810 278 A HN 0.592 nan 8.150 nan 0.000 0.448 279 S N -1.908 113.906 115.700 0.191 0.000 2.603 279 S HA 0.149 4.618 4.470 -0.001 0.000 0.220 279 S C 1.493 176.228 174.600 0.226 0.000 0.967 279 S CA 0.660 58.978 58.200 0.197 0.000 0.920 279 S CB 0.014 63.325 63.200 0.185 0.000 0.773 279 S HN 0.595 nan 8.310 nan 0.000 0.529 280 R N -0.176 120.451 120.500 0.211 0.000 2.470 280 R HA 0.455 4.795 4.340 -0.001 0.000 0.210 280 R C 1.548 177.987 176.300 0.232 0.000 0.873 280 R CA 0.699 56.938 56.100 0.231 0.000 1.015 280 R CB 0.074 30.434 30.300 0.099 0.000 1.348 280 R HN 0.348 nan 8.270 nan 0.000 0.650 281 A N 0.150 123.074 122.820 0.172 0.000 2.462 281 A HA 0.460 4.779 4.320 -0.001 0.000 0.261 281 A C 0.828 178.564 177.584 0.253 0.000 1.323 281 A CA 0.482 52.637 52.037 0.197 0.000 0.913 281 A CB 0.028 19.113 19.000 0.140 0.000 1.028 281 A HN 0.384 nan 8.150 nan 0.000 0.511 282 G N -2.251 106.729 108.800 0.299 0.000 2.148 282 G HA2 0.363 4.323 3.960 -0.001 0.000 0.157 282 G HA3 0.363 4.323 3.960 -0.001 0.000 0.157 282 G C 1.121 176.289 174.900 0.448 0.000 1.012 282 G CA 0.242 45.608 45.100 0.445 0.000 0.677 282 G HN 2.368 nan 8.290 nan 0.000 0.506 283 G N -0.975 107.994 108.800 0.282 0.000 2.660 283 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.247 283 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.247 283 G C 0.909 175.875 174.900 0.110 0.000 1.328 283 G CA -0.071 45.175 45.100 0.243 0.000 0.884 283 G HN 0.957 nan 8.290 nan 0.000 0.531 284 I N 0.610 121.207 120.570 0.045 0.000 2.264 284 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 284 I C 3.090 179.062 176.117 -0.242 0.000 1.111 284 I CA 2.310 63.478 61.300 -0.219 0.000 1.382 284 I CB -0.590 37.035 38.000 -0.624 0.000 1.060 284 I HN 0.718 nan 8.210 nan 0.000 0.418 285 T N -0.082 114.465 114.554 -0.011 0.000 2.607 285 T HA -0.282 4.068 4.350 -0.001 0.000 0.267 285 T C 1.811 176.338 174.700 -0.288 0.000 1.049 285 T CA 1.999 64.067 62.100 -0.054 0.000 1.162 285 T CB -0.256 68.590 68.868 -0.037 0.000 0.863 285 T HN 0.307 nan 8.240 nan 0.000 0.424 286 E N 0.960 120.989 120.200 -0.286 0.000 2.152 286 E HA 0.093 4.442 4.350 -0.001 0.000 0.192 286 E C 2.166 178.603 176.600 -0.271 0.000 0.983 286 E CA 0.983 57.208 56.400 -0.291 0.000 0.818 286 E CB -0.468 29.177 29.700 -0.092 0.000 0.758 286 E HN 0.428 nan 8.360 nan 0.000 0.467 287 A N 0.435 123.108 122.820 -0.246 0.000 1.933 287 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 287 A C 2.194 179.424 177.584 -0.590 0.000 1.175 287 A CA 1.223 53.022 52.037 -0.397 0.000 0.628 287 A CB -0.680 18.180 19.000 -0.234 0.000 0.814 287 A HN 0.352 nan 8.150 nan 0.000 0.444 288 L N -0.894 120.068 121.223 -0.434 0.000 2.046 288 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 288 L C 3.086 179.738 176.870 -0.364 0.000 1.077 288 L CA 1.169 55.772 54.840 -0.395 0.000 0.747 288 L CB -0.412 41.470 42.059 -0.294 0.000 0.896 288 L HN 0.445 nan 8.230 nan 0.000 0.432 289 A N -0.061 122.559 122.820 -0.334 0.000 1.898 289 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 289 A C 2.185 179.584 177.584 -0.307 0.000 1.181 289 A CA 1.337 53.205 52.037 -0.283 0.000 0.620 289 A CB -0.579 18.258 19.000 -0.272 0.000 0.819 289 A HN 0.359 nan 8.150 nan 0.000 0.442 290 I N -0.841 119.486 120.570 -0.405 0.000 2.252 290 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 290 I C 2.814 178.603 176.117 -0.548 0.000 1.102 290 I CA 1.396 62.408 61.300 -0.480 0.000 1.385 290 I CB -0.297 37.323 38.000 -0.634 0.000 1.064 290 I HN 0.405 nan 8.210 nan 0.000 0.414 291 S N 0.771 116.014 115.700 -0.762 0.000 2.359 291 S HA -0.218 4.252 4.470 -0.001 0.000 0.224 291 S C 2.217 176.736 174.600 -0.136 0.000 1.035 291 S CA 1.608 59.457 58.200 -0.585 0.000 1.018 291 S CB -0.215 62.521 63.200 -0.773 0.000 0.876 291 S HN 0.476 nan 8.310 nan 0.000 0.448 292 A N 1.027 123.724 122.820 -0.206 0.000 1.930 292 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 292 A C 2.454 179.972 177.584 -0.109 0.000 1.175 292 A CA 2.158 54.112 52.037 -0.138 0.000 0.627 292 A CB -1.213 17.696 19.000 -0.153 0.000 0.815 292 A HN 0.815 nan 8.150 nan 0.000 0.443 293 S N 0.107 115.730 115.700 -0.128 0.000 2.402 293 S HA 0.059 4.528 4.470 -0.001 0.000 0.229 293 S C 2.044 176.608 174.600 -0.059 0.000 1.021 293 S CA 1.343 59.488 58.200 -0.093 0.000 0.974 293 S CB -0.513 62.633 63.200 -0.091 0.000 0.800 293 S HN 0.845 nan 8.310 nan 0.000 0.484 294 A N 2.119 124.914 122.820 -0.042 0.000 1.873 294 A HA 0.359 4.678 4.320 -0.001 0.000 0.215 294 A C 2.615 180.258 177.584 0.099 0.000 1.186 294 A CA 1.684 53.739 52.037 0.031 0.000 0.616 294 A CB -1.609 17.401 19.000 0.016 0.000 0.823 294 A HN 0.940 nan 8.150 nan 0.000 0.442 295 A N -0.585 122.327 122.820 0.154 0.000 1.908 295 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 295 A C 2.433 179.912 177.584 -0.175 0.000 1.181 295 A CA 2.201 54.244 52.037 0.010 0.000 0.627 295 A CB -0.973 17.937 19.000 -0.149 0.000 0.818 295 A HN 0.439 nan 8.150 nan 0.000 0.445 296 S N -0.778 114.820 115.700 -0.171 0.000 2.399 296 S HA -0.002 4.468 4.470 -0.001 0.000 0.231 296 S C 1.890 176.264 174.600 -0.377 0.000 1.022 296 S CA 1.138 59.195 58.200 -0.239 0.000 0.983 296 S CB -0.256 62.864 63.200 -0.132 0.000 0.803 296 S HN 0.805 nan 8.310 nan 0.000 0.480 297 A N 0.020 122.693 122.820 -0.245 0.000 2.308 297 A HA 0.189 4.509 4.320 -0.001 0.000 0.217 297 A C 0.094 177.640 177.584 -0.063 0.000 1.216 297 A CA -0.162 51.795 52.037 -0.133 0.000 0.864 297 A CB -0.349 18.646 19.000 -0.008 0.000 0.902 297 A HN 0.584 nan 8.150 nan 0.000 0.499 298 H N -1.372 117.735 119.070 0.062 0.000 2.826 298 H HA -0.138 4.418 4.556 -0.001 0.000 0.306 298 H C -0.525 174.856 175.328 0.088 0.000 1.235 298 H CA 1.110 57.200 56.048 0.071 0.000 1.150 298 H CB -2.307 27.485 29.762 0.050 0.000 1.409 298 H HN 0.459 nan 8.280 nan 0.000 0.420 299 L N -0.481 120.832 121.223 0.149 0.000 2.319 299 L HA 0.790 5.130 4.340 -0.001 0.000 0.267 299 L C 0.802 177.754 176.870 0.136 0.000 1.011 299 L CA -0.902 54.013 54.840 0.125 0.000 0.818 299 L CB 1.872 43.981 42.059 0.082 0.000 1.316 299 L HN 0.239 nan 8.230 nan 0.000 0.432 300 A N 0.573 123.438 122.820 0.075 0.000 2.316 300 A HA 0.407 4.726 4.320 -0.001 0.000 0.284 300 A C -1.555 175.909 177.584 -0.200 0.000 1.115 300 A CA -0.176 51.849 52.037 -0.021 0.000 0.812 300 A CB 0.439 19.489 19.000 0.084 0.000 1.064 300 A HN 0.728 nan 8.150 nan 0.000 0.489 301 W N 2.578 123.377 121.300 -0.835 0.000 2.362 301 W HA 0.573 5.233 4.660 -0.001 0.000 0.316 301 W C -1.257 175.104 176.519 -0.263 0.000 1.024 301 W CA -0.664 56.353 57.345 -0.547 0.000 1.270 301 W CB 0.783 29.891 29.460 -0.587 0.000 1.273 301 W HN 0.668 nan 8.180 nan 0.000 0.424 302 N N 8.517 126.855 118.700 -0.604 0.000 2.623 302 N HA 0.287 5.026 4.740 -0.001 0.000 0.256 302 N C -2.627 172.527 175.510 -0.593 0.000 1.045 302 N CA -1.480 51.287 53.050 -0.473 0.000 0.863 302 N CB 1.798 40.330 38.487 0.075 0.000 1.182 302 N HN 0.123 nan 8.380 nan 0.000 0.523 303 P HA -0.078 nan 4.420 nan 0.000 0.272 303 P C -0.765 176.410 177.300 -0.209 0.000 1.223 303 P CA 0.084 62.878 63.100 -0.510 0.000 0.784 303 P CB 0.758 32.206 31.700 -0.421 0.000 0.923 304 H N 2.139 121.123 119.070 -0.144 0.000 2.848 304 H HA 0.074 4.630 4.556 -0.001 0.000 0.341 304 H C 0.528 175.795 175.328 -0.102 0.000 1.060 304 H CA 1.181 57.176 56.048 -0.089 0.000 1.444 304 H CB 0.631 30.366 29.762 -0.046 0.000 1.446 304 H HN 0.481 nan 8.280 nan 0.000 0.583 305 T N 1.958 116.186 114.554 -0.543 0.000 3.041 305 T HA 0.060 4.410 4.350 -0.001 0.000 0.276 305 T C 0.385 174.860 174.700 -0.375 0.000 0.948 305 T CA -0.500 61.376 62.100 -0.373 0.000 0.885 305 T CB -0.456 68.089 68.868 -0.538 0.000 1.175 305 T HN 0.273 nan 8.240 nan 0.000 0.529 306 F N 3.150 122.618 119.950 -0.803 0.000 2.502 306 F HA 0.519 5.045 4.527 -0.001 0.000 0.361 306 F C 0.984 176.661 175.800 -0.204 0.000 1.157 306 F CA 0.070 57.767 58.000 -0.505 0.000 1.096 306 F CB 0.142 38.829 39.000 -0.521 0.000 1.141 306 F HN 0.258 nan 8.300 nan 0.000 0.579 307 N N 1.703 120.229 118.700 -0.289 0.000 2.473 307 N HA 0.054 4.793 4.740 -0.001 0.000 0.319 307 N C -1.641 173.700 175.510 -0.281 0.000 0.632 307 N CA 0.530 53.467 53.050 -0.187 0.000 0.968 307 N CB 0.198 38.672 38.487 -0.021 0.000 2.133 307 N HN 0.565 nan 8.380 nan 0.000 1.457 308 D N -1.243 119.005 120.400 -0.253 0.000 2.692 308 D HA 0.213 4.853 4.640 -0.001 0.000 0.303 308 D C 0.083 176.238 176.300 -0.241 0.000 1.278 308 D CA -0.692 53.165 54.000 -0.238 0.000 0.852 308 D CB 0.565 41.288 40.800 -0.129 0.000 1.375 308 D HN -0.013 nan 8.370 nan 0.000 0.453 309 I N 0.135 120.567 120.570 -0.230 0.000 2.676 309 I HA 0.106 4.276 4.170 -0.001 0.000 0.259 309 I C 1.382 177.495 176.117 -0.007 0.000 1.194 309 I CA 0.854 62.032 61.300 -0.203 0.000 1.473 309 I CB -0.290 37.532 38.000 -0.297 0.000 1.096 309 I HN 0.554 nan 8.210 nan 0.000 0.443 310 I N -0.144 120.455 120.570 0.048 0.000 2.233 310 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 310 I C 2.526 178.729 176.117 0.143 0.000 1.093 310 I CA 1.687 63.101 61.300 0.191 0.000 1.380 310 I CB -0.721 37.379 38.000 0.167 0.000 1.067 310 I HN 0.342 nan 8.210 nan 0.000 0.413 311 T N -1.065 113.531 114.554 0.070 0.000 2.746 311 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 311 T C 1.879 176.619 174.700 0.067 0.000 1.039 311 T CA 1.319 63.463 62.100 0.073 0.000 1.142 311 T CB -0.964 67.932 68.868 0.046 0.000 0.866 311 T HN 0.106 nan 8.240 nan 0.000 0.444 312 V N 2.593 122.499 119.914 -0.013 0.000 2.255 312 V HA -0.132 3.987 4.120 -0.001 0.000 0.247 312 V C 3.325 179.566 176.094 0.246 0.000 1.051 312 V CA 1.915 64.232 62.300 0.027 0.000 1.018 312 V CB -1.589 30.090 31.823 -0.240 0.000 0.641 312 V HN 0.727 nan 8.190 nan 0.000 0.445 313 A N -0.091 122.868 122.820 0.231 0.000 1.883 313 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 313 A C 2.458 180.230 177.584 0.313 0.000 1.186 313 A CA 2.404 54.614 52.037 0.288 0.000 0.624 313 A CB -1.003 18.253 19.000 0.428 0.000 0.822 313 A HN 0.612 nan 8.150 nan 0.000 0.444 314 A N 0.368 123.337 122.820 0.248 0.000 1.873 314 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 314 A C 1.994 179.719 177.584 0.236 0.000 1.193 314 A CA 1.934 54.090 52.037 0.198 0.000 0.629 314 A CB -0.810 18.281 19.000 0.152 0.000 0.826 314 A HN 0.617 nan 8.150 nan 0.000 0.447 315 N N -0.481 118.384 118.700 0.275 0.000 2.166 315 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 315 N C 1.629 177.359 175.510 0.368 0.000 1.019 315 N CA 1.540 54.806 53.050 0.360 0.000 0.856 315 N CB -0.409 38.271 38.487 0.321 0.000 0.993 315 N HN 0.401 nan 8.380 nan 0.000 0.426 316 L N 1.549 122.939 121.223 0.278 0.000 2.093 316 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 316 L C 2.133 178.962 176.870 -0.068 0.000 1.085 316 L CA 1.652 56.425 54.840 -0.112 0.000 0.755 316 L CB -0.779 41.109 42.059 -0.285 0.000 0.904 316 L HN 0.240 nan 8.230 nan 0.000 0.435 317 H N -1.227 117.877 119.070 0.057 0.000 2.353 317 H HA -0.125 4.430 4.556 -0.001 0.000 0.300 317 H C 2.177 177.572 175.328 0.113 0.000 1.090 317 H CA 1.956 58.065 56.048 0.101 0.000 1.327 317 H CB 0.093 29.910 29.762 0.092 0.000 1.383 317 H HN 0.267 nan 8.280 nan 0.000 0.508 318 L N -0.095 121.278 121.223 0.249 0.000 2.027 318 L HA -0.134 4.206 4.340 -0.001 0.000 0.206 318 L C 2.753 179.834 176.870 0.351 0.000 1.074 318 L CA 0.778 55.768 54.840 0.249 0.000 0.745 318 L CB -0.661 41.575 42.059 0.293 0.000 0.898 318 L HN 0.008 nan 8.230 nan 0.000 0.433 319 V N -0.275 119.850 119.914 0.352 0.000 2.332 319 V HA -0.336 3.783 4.120 -0.001 0.000 0.248 319 V C 2.676 178.923 176.094 0.256 0.000 1.055 319 V CA 1.766 64.234 62.300 0.279 0.000 1.038 319 V CB -1.139 30.724 31.823 0.067 0.000 0.651 319 V HN 0.514 nan 8.190 nan 0.000 0.450 320 A N -0.339 122.553 122.820 0.119 0.000 1.972 320 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 320 A C 2.258 179.960 177.584 0.198 0.000 1.169 320 A CA 1.915 54.020 52.037 0.113 0.000 0.635 320 A CB -0.525 18.375 19.000 -0.166 0.000 0.810 320 A HN 0.600 nan 8.150 nan 0.000 0.446 321 A N -0.913 122.015 122.820 0.179 0.000 2.178 321 A HA 0.381 4.700 4.320 -0.001 0.000 0.211 321 A C 1.211 178.867 177.584 0.121 0.000 1.157 321 A CA 0.554 52.690 52.037 0.166 0.000 0.780 321 A CB -0.142 18.951 19.000 0.156 0.000 0.828 321 A HN 0.343 nan 8.150 nan 0.000 0.476 322 S N 0.537 116.307 115.700 0.117 0.000 2.646 322 S HA 0.426 4.895 4.470 -0.001 0.000 0.276 322 S C -1.984 172.317 174.600 -0.498 0.000 1.222 322 S CA -1.001 57.172 58.200 -0.046 0.000 1.014 322 S CB 1.208 64.545 63.200 0.229 0.000 0.991 322 S HN 0.274 nan 8.310 nan 0.000 0.533 323 P HA 0.074 nan 4.420 nan 0.000 0.255 323 P C -0.243 176.560 177.300 -0.828 0.000 1.248 323 P CA 0.138 62.214 63.100 -1.706 0.000 0.807 323 P CB -0.003 31.075 31.700 -1.038 0.000 1.150 324 H N 1.982 120.931 119.070 -0.202 0.000 2.871 324 H HA 0.126 4.681 4.556 -0.001 0.000 0.355 324 H C -1.863 173.563 175.328 0.163 0.000 1.092 324 H CA -1.207 54.867 56.048 0.044 0.000 1.420 324 H CB -0.605 29.255 29.762 0.163 0.000 1.400 324 H HN 0.074 nan 8.280 nan 0.000 0.604 325 P HA 0.096 nan 4.420 nan 0.000 0.267 325 P C -0.436 177.005 177.300 0.236 0.000 1.209 325 P CA -0.032 63.239 63.100 0.287 0.000 0.763 325 P CB 0.489 32.346 31.700 0.263 0.000 0.816 329 E N 6.072 125.686 120.200 -0.976 0.000 2.351 329 E HA -0.007 4.342 4.350 -0.001 0.000 0.266 329 E C -1.328 174.784 176.600 -0.813 0.000 1.031 329 E CA -0.113 55.506 56.400 -1.301 0.000 0.911 329 E CB 0.586 29.806 29.700 -0.800 0.000 0.986 329 E HN 0.547 nan 8.360 nan 0.000 0.446 330 W N 6.327 127.206 121.300 -0.702 0.000 2.336 330 W HA 0.154 4.813 4.660 -0.001 0.000 0.315 330 W C -0.780 175.529 176.519 -0.349 0.000 1.016 330 W CA -1.003 56.142 57.345 -0.333 0.000 1.318 330 W CB 1.073 30.520 29.460 -0.021 0.000 1.247 330 W HN 0.544 nan 8.180 nan 0.000 0.414 331 D N 4.739 124.834 120.400 -0.508 0.000 2.451 331 D HA -0.067 4.573 4.640 -0.001 0.000 0.254 331 D C 0.826 176.971 176.300 -0.259 0.000 1.204 331 D CA 0.435 54.176 54.000 -0.431 0.000 0.896 331 D CB 0.654 40.908 40.800 -0.911 0.000 1.136 331 D HN 0.346 nan 8.370 nan 0.000 0.499 332 I N 0.696 121.162 120.570 -0.174 0.000 4.018 332 I HA 0.181 4.351 4.170 -0.001 0.000 0.337 332 I C 0.863 176.990 176.117 0.016 0.000 1.327 332 I CA -0.605 60.595 61.300 -0.166 0.000 1.100 332 I CB -0.742 36.777 38.000 -0.802 0.000 1.025 332 I HN 0.217 nan 8.210 nan 0.000 0.396 333 T N -1.271 113.307 114.554 0.041 0.000 2.766 333 T HA 0.085 4.434 4.350 -0.001 0.000 0.295 333 T C 0.301 175.053 174.700 0.087 0.000 1.024 333 T CA -0.234 61.944 62.100 0.130 0.000 1.018 333 T CB 0.340 69.303 68.868 0.157 0.000 1.002 333 T HN 0.344 nan 8.240 nan 0.000 0.532 334 H N 2.338 121.432 119.070 0.040 0.000 3.082 334 H HA 0.150 4.706 4.556 -0.001 0.000 0.275 334 H C -0.515 174.793 175.328 -0.033 0.000 1.032 334 H CA 0.271 56.328 56.048 0.015 0.000 1.477 334 H CB -0.111 29.668 29.762 0.027 0.000 1.520 334 H HN 0.599 nan 8.280 nan 0.000 0.521 335 N N 4.702 123.177 118.700 -0.376 0.000 2.629 335 N HA 0.021 4.761 4.740 -0.001 0.000 0.277 335 N C -0.221 175.089 175.510 -0.333 0.000 1.188 335 N CA -0.553 52.319 53.050 -0.298 0.000 0.835 335 N CB 0.919 39.233 38.487 -0.287 0.000 1.420 335 N HN 0.499 nan 8.380 nan 0.000 0.542 336 D N 1.699 121.932 120.400 -0.278 0.000 2.218 336 D HA -0.028 4.611 4.640 -0.001 0.000 0.204 336 D C 0.902 177.031 176.300 -0.285 0.000 0.976 336 D CA 0.905 54.769 54.000 -0.227 0.000 0.853 336 D CB 0.430 41.226 40.800 -0.007 0.000 0.939 336 D HN 0.514 nan 8.370 nan 0.000 0.481 340 R N -0.120 120.064 120.500 -0.526 0.000 2.316 340 R HA 0.534 4.873 4.340 -0.001 0.000 0.201 340 R C 1.958 177.650 176.300 -1.014 0.000 0.888 340 R CA 0.281 55.948 56.100 -0.721 0.000 1.041 340 R CB -0.020 29.801 30.300 -0.797 0.000 1.115 340 R HN 0.229 nan 8.270 nan 0.000 0.559 341 L N 0.280 120.900 121.223 -1.006 0.000 2.083 341 L HA 0.058 4.397 4.340 -0.001 0.000 0.209 341 L C 0.396 177.001 176.870 -0.440 0.000 1.083 341 L CA 1.606 56.023 54.840 -0.706 0.000 0.752 341 L CB -0.111 41.697 42.059 -0.418 0.000 0.899 341 L HN 0.095 nan 8.230 nan 0.000 0.433 342 A N -2.464 120.092 122.820 -0.441 0.000 2.569 342 A HA 0.524 4.844 4.320 -0.001 0.000 0.290 342 A C 0.754 178.175 177.584 -0.273 0.000 1.136 342 A CA 0.114 51.921 52.037 -0.384 0.000 0.710 342 A CB 0.576 19.106 19.000 -0.783 0.000 1.303 342 A HN 0.183 nan 8.150 nan 0.000 0.413 343 S N -0.877 114.754 115.700 -0.115 0.000 2.607 343 S HA 0.048 4.518 4.470 -0.001 0.000 0.224 343 S C 0.252 174.881 174.600 0.047 0.000 0.969 343 S CA 0.749 58.948 58.200 -0.003 0.000 0.927 343 S CB -0.491 62.762 63.200 0.090 0.000 0.772 343 S HN 0.915 nan 8.310 nan 0.000 0.533 344 Y N 2.178 122.383 120.300 -0.158 0.000 2.330 344 Y HA 0.588 5.137 4.550 -0.001 0.000 0.336 344 Y C -0.682 175.174 175.900 -0.073 0.000 1.036 344 Y CA -1.019 57.045 58.100 -0.061 0.000 1.125 344 Y CB 0.864 39.353 38.460 0.048 0.000 1.194 344 Y HN 0.047 nan 8.280 nan 0.000 0.469 345 D N 3.781 123.833 120.400 -0.579 0.000 2.585 345 D HA 0.210 4.849 4.640 -0.001 0.000 0.254 345 D C -1.388 174.617 176.300 -0.492 0.000 1.067 345 D CA -0.657 53.104 54.000 -0.398 0.000 1.090 345 D CB 1.787 42.460 40.800 -0.212 0.000 1.408 345 D HN 0.577 nan 8.370 nan 0.000 0.554 346 L N 0.855 121.958 121.223 -0.201 0.000 2.462 346 L HA 0.266 4.605 4.340 -0.001 0.000 0.272 346 L C -0.339 176.254 176.870 -0.462 0.000 1.166 346 L CA 0.595 55.139 54.840 -0.493 0.000 0.880 346 L CB -0.098 41.696 42.059 -0.442 0.000 1.142 346 L HN 0.326 nan 8.230 nan 0.000 0.473 347 K N 5.040 125.120 120.400 -0.534 0.000 2.652 347 K HA 0.489 4.809 4.320 -0.001 0.000 0.249 347 K C -1.733 174.626 176.600 -0.402 0.000 0.986 347 K CA -0.351 55.710 56.287 -0.376 0.000 0.867 347 K CB 0.838 33.185 32.500 -0.254 0.000 1.201 347 K HN 0.661 nan 8.250 nan 0.000 0.450 348 L N 3.796 124.775 121.223 -0.406 0.000 2.289 348 L HA 0.459 4.798 4.340 -0.001 0.000 0.285 348 L C -0.321 176.388 176.870 -0.270 0.000 1.049 348 L CA -0.542 54.052 54.840 -0.410 0.000 0.804 348 L CB 1.320 43.053 42.059 -0.544 0.000 1.195 348 L HN 0.550 nan 8.230 nan 0.000 0.428 349 E N 3.482 123.547 120.200 -0.225 0.000 2.255 349 E HA 0.209 4.558 4.350 -0.001 0.000 0.256 349 E C -0.666 175.851 176.600 -0.138 0.000 0.887 349 E CA -0.631 55.674 56.400 -0.157 0.000 0.782 349 E CB 1.396 31.021 29.700 -0.125 0.000 1.214 349 E HN 0.522 nan 8.360 nan 0.000 0.417 350 N N 2.038 120.666 118.700 -0.119 0.000 2.716 350 N HA -0.265 4.474 4.740 -0.001 0.000 0.250 350 N C 0.816 176.260 175.510 -0.109 0.000 1.033 350 N CA 1.173 54.166 53.050 -0.096 0.000 0.727 350 N CB -1.009 37.437 38.487 -0.070 0.000 0.950 350 N HN 0.950 nan 8.380 nan 0.000 0.541 351 G N -2.422 106.283 108.800 -0.158 0.000 2.176 351 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.253 351 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.253 351 G C -0.070 174.712 174.900 -0.197 0.000 0.979 351 G CA 0.434 45.431 45.100 -0.173 0.000 0.641 351 G HN 0.431 nan 8.290 nan 0.000 0.530 352 L N 0.839 121.943 121.223 -0.199 0.000 2.334 352 L HA 0.801 5.140 4.340 -0.001 0.000 0.276 352 L C 0.760 177.485 176.870 -0.242 0.000 1.014 352 L CA -1.464 53.264 54.840 -0.186 0.000 0.815 352 L CB 1.926 43.904 42.059 -0.134 0.000 1.268 352 L HN 0.200 nan 8.230 nan 0.000 0.428 353 V N -0.766 119.003 119.914 -0.243 0.000 2.850 353 V HA 0.600 4.719 4.120 -0.001 0.000 0.315 353 V C -0.585 175.396 176.094 -0.188 0.000 1.064 353 V CA -0.711 61.432 62.300 -0.262 0.000 0.979 353 V CB 1.837 33.472 31.823 -0.314 0.000 1.039 353 V HN 0.741 nan 8.190 nan 0.000 0.452 354 Q N 2.170 121.897 119.800 -0.122 0.000 2.365 354 Q HA 0.547 4.886 4.340 -0.001 0.000 0.269 354 Q C -2.695 173.277 176.000 -0.048 0.000 1.061 354 Q CA -1.817 53.919 55.803 -0.112 0.000 0.816 354 Q CB 2.539 31.230 28.738 -0.078 0.000 1.325 354 Q HN 0.704 nan 8.270 nan 0.000 0.446 355 P HA 0.175 nan 4.420 nan 0.000 0.271 355 P C -2.556 174.610 177.300 -0.224 0.000 1.233 355 P CA -1.202 61.705 63.100 -0.322 0.000 0.789 355 P CB -0.490 30.855 31.700 -0.592 0.000 0.951 356 P HA 0.081 nan 4.420 nan 0.000 0.269 356 P C 0.376 177.728 177.300 0.087 0.000 1.209 356 P CA 0.166 63.138 63.100 -0.213 0.000 0.776 356 P CB 0.141 31.667 31.700 -0.290 0.000 0.876 357 Q N 0.848 120.734 119.800 0.144 0.000 2.319 357 Q HA 0.247 4.587 4.340 -0.001 0.000 0.202 357 Q C 1.005 177.068 176.000 0.104 0.000 0.896 357 Q CA -0.303 55.608 55.803 0.181 0.000 0.942 357 Q CB 0.020 28.858 28.738 0.167 0.000 1.083 357 Q HN 0.446 nan 8.270 nan 0.000 0.510 358 G N 2.359 111.207 108.800 0.080 0.000 2.588 358 G HA2 0.360 4.319 3.960 -0.001 0.000 0.278 358 G HA3 0.360 4.319 3.960 -0.001 0.000 0.278 358 G C -2.624 172.264 174.900 -0.020 0.000 1.307 358 G CA -1.291 43.830 45.100 0.034 0.000 1.016 358 G HN 0.016 nan 8.290 nan 0.000 0.503 359 P HA 0.322 nan 4.420 nan 0.000 0.275 359 P C 0.926 178.153 177.300 -0.121 0.000 1.228 359 P CA 0.995 64.053 63.100 -0.070 0.000 0.786 359 P CB 1.006 32.683 31.700 -0.039 0.000 0.927 360 G N 1.790 110.504 108.800 -0.143 0.000 2.583 360 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.292 360 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.292 360 G C 0.917 175.601 174.900 -0.360 0.000 1.203 360 G CA 0.340 45.325 45.100 -0.191 0.000 0.987 360 G HN 0.471 nan 8.290 nan 0.000 0.554 361 L N 1.799 122.782 121.223 -0.401 0.000 2.261 361 L HA 0.221 4.560 4.340 -0.001 0.000 0.216 361 L C 2.518 179.103 176.870 -0.476 0.000 1.114 361 L CA 1.716 56.244 54.840 -0.520 0.000 0.777 361 L CB -0.609 41.086 42.059 -0.607 0.000 0.910 361 L HN 2.172 nan 8.230 nan 0.000 0.440 362 G N -0.753 107.767 108.800 -0.465 0.000 2.138 362 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.193 362 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.193 362 G C -0.021 174.816 174.900 -0.106 0.000 0.998 362 G CA -0.004 44.977 45.100 -0.199 0.000 0.668 362 G HN 0.299 nan 8.290 nan 0.000 0.516 363 F N -1.837 118.137 119.950 0.040 0.000 2.754 363 F HA 0.915 5.441 4.527 -0.001 0.000 0.320 363 F C -0.543 175.288 175.800 0.053 0.000 1.156 363 F CA -2.396 55.638 58.000 0.058 0.000 0.950 363 F CB 0.612 39.660 39.000 0.081 0.000 1.388 363 F HN -0.088 nan 8.300 nan 0.000 0.485 364 E N 1.467 121.909 120.200 0.404 0.000 2.191 364 E HA 0.399 4.749 4.350 -0.001 0.000 0.274 364 E C -0.500 176.224 176.600 0.207 0.000 0.948 364 E CA -0.686 55.875 56.400 0.268 0.000 0.802 364 E CB 2.313 32.127 29.700 0.190 0.000 1.137 364 E HN 0.445 nan 8.360 nan 0.000 0.397 365 I N 1.964 122.584 120.570 0.083 0.000 2.496 365 I HA -0.007 4.162 4.170 -0.001 0.000 0.285 365 I C 0.705 176.665 176.117 -0.262 0.000 1.080 365 I CA -0.243 60.900 61.300 -0.262 0.000 1.404 365 I CB 0.331 37.829 38.000 -0.837 0.000 1.403 365 I HN 0.347 nan 8.210 nan 0.000 0.539 366 D N 6.204 126.478 120.400 -0.211 0.000 2.470 366 D HA -0.001 4.638 4.640 -0.001 0.000 0.226 366 D C 0.760 177.056 176.300 -0.007 0.000 1.196 366 D CA -0.182 53.792 54.000 -0.043 0.000 0.979 366 D CB 0.146 40.937 40.800 -0.015 0.000 1.059 366 D HN 0.390 nan 8.370 nan 0.000 0.515 367 W N 1.903 123.268 121.300 0.108 0.000 2.465 367 W HA -0.060 4.599 4.660 -0.002 0.000 0.268 367 W C 1.745 178.314 176.519 0.083 0.000 1.242 367 W CA -0.166 57.226 57.345 0.079 0.000 1.248 367 W CB 0.289 29.772 29.460 0.039 0.000 1.118 367 W HN 0.309 nan 8.180 nan 0.000 0.587 368 D N -0.274 120.297 120.400 0.285 0.000 2.117 368 D HA -0.211 4.428 4.640 -0.001 0.000 0.197 368 D C 1.775 178.192 176.300 0.194 0.000 0.987 368 D CA 1.208 55.327 54.000 0.198 0.000 0.829 368 D CB -0.913 39.984 40.800 0.162 0.000 0.961 368 D HN 0.135 nan 8.370 nan 0.000 0.460 369 F N 1.430 121.436 119.950 0.093 0.000 2.134 369 F HA -0.225 4.302 4.527 0.000 0.000 0.299 369 F C 2.140 178.055 175.800 0.193 0.000 1.097 369 F CA 1.036 59.122 58.000 0.144 0.000 1.264 369 F CB -0.262 38.777 39.000 0.066 0.000 1.001 369 F HN -0.218 nan 8.300 nan 0.000 0.479 370 V N 0.902 120.935 119.914 0.198 0.000 2.219 370 V HA -0.380 3.739 4.120 -0.001 0.000 0.248 370 V C 2.790 178.913 176.094 0.048 0.000 1.053 370 V CA 2.221 64.576 62.300 0.091 0.000 1.009 370 V CB -1.675 30.192 31.823 0.074 0.000 0.636 370 V HN 0.499 nan 8.190 nan 0.000 0.445 371 A N -0.293 122.582 122.820 0.091 0.000 2.024 371 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 371 A C 2.283 179.837 177.584 -0.050 0.000 1.164 371 A CA 1.960 54.028 52.037 0.053 0.000 0.643 371 A CB -0.687 18.358 19.000 0.076 0.000 0.806 371 A HN 0.650 nan 8.150 nan 0.000 0.451 372 A N -1.960 120.767 122.820 -0.156 0.000 2.168 372 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 372 A C 1.405 178.593 177.584 -0.659 0.000 1.152 372 A CA 1.068 52.868 52.037 -0.395 0.000 0.716 372 A CB -0.421 18.287 19.000 -0.486 0.000 0.794 372 A HN 0.649 nan 8.150 nan 0.000 0.465 373 H N -1.168 117.772 119.070 -0.216 0.000 2.649 373 H HA 0.407 4.963 4.556 0.001 0.000 0.258 373 H C 0.535 175.839 175.328 -0.041 0.000 1.165 373 H CA -0.044 55.889 56.048 -0.193 0.000 1.006 373 H CB -0.266 29.247 29.762 -0.415 0.000 1.743 373 H HN 0.453 nan 8.280 nan 0.000 0.609 374 A N 1.046 123.912 122.820 0.076 0.000 2.565 374 A HA -0.052 4.268 4.320 -0.001 0.000 0.237 374 A C -0.102 177.603 177.584 0.201 0.000 1.053 374 A CA -0.119 52.009 52.037 0.152 0.000 0.755 374 A CB 0.049 19.121 19.000 0.120 0.000 0.980 374 A HN 0.514 nan 8.150 nan 0.000 0.506 375 W N 2.395 123.725 121.300 0.050 0.000 2.210 375 W HA 0.347 5.008 4.660 0.001 0.000 0.330 375 W C 0.563 177.101 176.519 0.031 0.000 1.334 375 W CA -0.093 57.277 57.345 0.041 0.000 1.227 375 W CB 0.609 30.098 29.460 0.048 0.000 1.178 375 W HN 0.722 nan 8.180 nan 0.000 0.560 376 K N 3.358 123.522 120.400 -0.395 0.000 2.402 376 K HA 0.320 4.640 4.320 -0.001 0.000 0.203 376 K C 0.908 177.049 176.600 -0.766 0.000 1.077 376 K CA 0.490 56.497 56.287 -0.467 0.000 1.051 376 K CB 1.019 33.393 32.500 -0.210 0.000 0.907 376 K HN 0.728 nan 8.250 nan 0.000 0.554 377 G N 1.418 109.441 108.800 -1.295 0.000 2.559 377 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.202 377 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.202 377 G C -0.775 174.075 174.900 -0.084 0.000 0.992 377 G CA -0.707 43.860 45.100 -0.888 0.000 0.764 377 G HN 0.136 nan 8.290 nan 0.000 0.525 378 E N 1.780 122.067 120.200 0.145 0.000 2.414 378 E HA 0.456 4.805 4.350 -0.001 0.000 0.263 378 E C -2.093 174.771 176.600 0.440 0.000 1.000 378 E CA -0.593 55.992 56.400 0.309 0.000 0.914 378 E CB 1.170 31.031 29.700 0.269 0.000 0.948 378 E HN 0.314 nan 8.360 nan 0.000 0.444 379 P HA 0.499 nan 4.420 nan 0.000 0.286 379 P C -1.378 175.982 177.300 0.100 0.000 1.292 379 P CA -0.735 62.464 63.100 0.165 0.000 0.842 379 P CB 1.481 33.256 31.700 0.126 0.000 1.207 380 A N 0.000 122.854 122.820 0.057 0.000 2.254 380 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 380 A CA 0.000 52.055 52.037 0.030 0.000 0.836 380 A CB 0.000 19.003 19.000 0.006 0.000 0.831 380 A HN 0.000 nan 8.150 nan 0.000 0.486