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 3ptx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 V N 0.987 120.901 119.914 -0.000 0.000 2.626 3 V HA 0.069 4.189 4.120 -0.000 0.000 0.252 3 V C 1.254 177.348 176.094 -0.000 0.000 1.067 3 V CA 1.725 64.025 62.300 -0.001 0.000 1.081 3 V CB -0.133 31.689 31.823 -0.000 0.000 0.686 3 V HN 0.561 nan 8.190 nan 0.000 0.468 4 T N 1.292 115.846 114.554 -0.000 0.000 2.963 4 T HA 0.524 4.874 4.350 -0.000 0.000 0.328 4 T C -0.827 173.873 174.700 0.000 0.000 1.048 4 T CA -0.291 61.809 62.100 -0.000 0.000 1.033 4 T CB 0.764 69.632 68.868 0.000 0.000 1.010 4 T HN -0.034 nan 8.240 nan 0.000 0.469 5 V N 6.253 126.167 119.914 0.000 0.000 2.644 5 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 5 V C 0.099 176.193 176.094 0.000 0.000 1.053 5 V CA -0.590 61.711 62.300 0.000 0.000 0.987 5 V CB 1.521 33.344 31.823 0.000 0.000 1.006 5 V HN 0.904 nan 8.190 nan 0.000 0.472 6 K N 2.771 123.172 120.400 0.001 0.000 2.502 6 K HA 0.718 5.038 4.320 -0.000 0.000 0.257 6 K C -0.869 175.732 176.600 0.001 0.000 0.938 6 K CA -1.136 55.152 56.287 0.001 0.000 0.819 6 K CB 2.233 34.734 32.500 0.001 0.000 1.333 6 K HN 0.425 nan 8.250 nan 0.000 0.434 7 R N 2.370 122.870 120.500 0.001 0.000 2.543 7 R HA 0.132 4.472 4.340 -0.000 0.000 0.277 7 R C 1.339 177.639 176.300 0.001 0.000 1.074 7 R CA -0.025 56.076 56.100 0.001 0.000 1.076 7 R CB 0.405 30.706 30.300 0.001 0.000 0.993 7 R HN 0.901 nan 8.270 nan 0.000 0.459 8 I N 2.638 123.208 120.570 0.001 0.000 2.277 8 I HA -0.062 4.108 4.170 -0.000 0.000 0.243 8 I C 1.618 177.735 176.117 0.001 0.000 1.094 8 I CA 0.972 62.273 61.300 0.001 0.000 1.393 8 I CB -0.374 37.627 38.000 0.002 0.000 1.078 8 I HN 0.668 nan 8.210 nan 0.000 0.417 9 I N 3.935 124.506 120.570 0.001 0.000 2.127 9 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 9 I C 1.937 178.055 176.117 0.001 0.000 1.075 9 I CA 2.519 63.820 61.300 0.001 0.000 1.334 9 I CB -0.790 37.211 38.000 0.001 0.000 1.040 9 I HN 0.660 nan 8.210 nan 0.000 0.405 10 D N -1.278 119.122 120.400 0.001 0.000 2.354 10 D HA -0.068 4.572 4.640 -0.000 0.000 0.209 10 D C 0.926 177.227 176.300 0.001 0.000 1.015 10 D CA 0.249 54.250 54.000 0.001 0.000 0.867 10 D CB -0.623 40.177 40.800 0.001 0.000 0.933 10 D HN 0.460 nan 8.370 nan 0.000 0.520 11 N N 0.440 119.141 118.700 0.001 0.000 2.740 11 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 11 N C -0.877 174.634 175.510 0.001 0.000 1.062 11 N CA 1.193 54.243 53.050 0.001 0.000 0.704 11 N CB -1.369 37.119 38.487 0.001 0.000 0.968 11 N HN 0.611 nan 8.380 nan 0.000 0.547 12 T N -2.901 111.653 114.554 0.001 0.000 2.928 12 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 12 T C 1.040 175.740 174.700 0.001 0.000 1.008 12 T CA -0.792 61.308 62.100 0.001 0.000 1.057 12 T CB 2.344 71.212 68.868 0.001 0.000 1.018 12 T HN 0.006 nan 8.240 nan 0.000 0.493 13 V N 2.516 122.430 119.914 0.000 0.000 3.319 13 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 13 V C 0.521 176.615 176.094 0.000 0.000 1.094 13 V CA -0.640 61.660 62.300 0.000 0.000 1.106 13 V CB 0.665 32.488 31.823 0.000 0.000 1.099 13 V HN 0.975 nan 8.190 nan 0.000 0.476 14 I N 0.695 121.265 120.570 0.000 0.000 2.775 14 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 14 I C -1.362 174.755 176.117 -0.000 0.000 1.287 14 I CA -0.622 60.678 61.300 0.000 0.000 1.029 14 I CB 2.280 40.280 38.000 0.000 0.000 1.282 14 I HN 0.338 nan 8.210 nan 0.000 0.426 15 V N 7.679 127.593 119.914 -0.000 0.000 2.277 15 V HA 0.350 4.470 4.120 -0.000 0.000 0.269 15 V C -2.259 173.835 176.094 -0.001 0.000 1.036 15 V CA -1.520 60.780 62.300 -0.001 0.000 0.821 15 V CB 0.580 32.403 31.823 -0.001 0.000 1.052 15 V HN 0.581 nan 8.190 nan 0.000 0.462 16 P HA 0.195 nan 4.420 nan 0.000 0.264 16 P C -0.448 176.851 177.300 -0.002 0.000 1.229 16 P CA 0.226 63.325 63.100 -0.002 0.000 0.780 16 P CB 0.175 31.874 31.700 -0.002 0.000 0.808 17 K N 3.683 124.082 120.400 -0.003 0.000 2.395 17 K HA 0.867 5.187 4.320 -0.000 0.000 0.247 17 K C -0.707 175.891 176.600 -0.004 0.000 0.973 17 K CA -1.218 55.068 56.287 -0.003 0.000 0.828 17 K CB 2.179 34.678 32.500 -0.002 0.000 1.272 17 K HN 0.308 nan 8.250 nan 0.000 0.439 18 L N -2.271 118.949 121.223 -0.004 0.000 2.518 18 L HA 0.594 4.934 4.340 -0.000 0.000 0.257 18 L C -2.713 174.154 176.870 -0.005 0.000 0.980 18 L CA -2.254 52.583 54.840 -0.005 0.000 0.837 18 L CB 1.154 43.209 42.059 -0.007 0.000 1.410 18 L HN 0.401 nan 8.230 nan 0.000 0.410 19 P HA 0.107 nan 4.420 nan 0.000 0.257 19 P C 0.122 177.419 177.300 -0.005 0.000 1.153 19 P CA 0.437 63.534 63.100 -0.004 0.000 0.762 19 P CB 0.387 32.084 31.700 -0.005 0.000 0.743 20 A N 3.374 126.191 122.820 -0.004 0.000 2.364 20 A HA 0.224 4.544 4.320 -0.000 0.000 0.258 20 A C 0.646 178.227 177.584 -0.005 0.000 1.131 20 A CA 0.168 52.202 52.037 -0.004 0.000 0.800 20 A CB 0.013 19.011 19.000 -0.003 0.000 1.086 20 A HN 0.600 nan 8.150 nan 0.000 0.508 21 N N -1.145 117.551 118.700 -0.006 0.000 2.785 21 N HA 0.239 4.979 4.740 -0.000 0.000 0.224 21 N C -0.182 175.325 175.510 -0.006 0.000 1.448 21 N CA -0.174 52.872 53.050 -0.007 0.000 0.748 21 N CB 0.506 38.987 38.487 -0.010 0.000 1.385 21 N HN 0.585 nan 8.380 nan 0.000 0.538 22 E N 0.426 120.623 120.200 -0.004 0.000 2.029 22 E HA -0.059 4.291 4.350 -0.000 0.000 0.217 22 E C -0.375 176.222 176.600 -0.006 0.000 0.903 22 E CA 1.037 57.435 56.400 -0.003 0.000 1.062 22 E CB -0.087 29.612 29.700 -0.001 0.000 0.908 22 E HN 0.601 nan 8.360 nan 0.000 0.569 23 D N 1.089 121.486 120.400 -0.005 0.000 7.440 23 D HA -0.151 4.489 4.640 -0.000 0.000 0.167 23 D C -2.332 173.959 176.300 -0.015 0.000 1.214 23 D CA -0.049 53.946 54.000 -0.008 0.000 0.876 23 D CB -1.110 39.684 40.800 -0.010 0.000 1.561 23 D HN -0.074 nan 8.370 nan 0.000 0.883 24 P HA 0.065 nan 4.420 nan 0.000 0.271 24 P C 0.362 177.638 177.300 -0.040 0.000 1.238 24 P CA -0.469 62.623 63.100 -0.013 0.000 0.794 24 P CB 0.446 32.151 31.700 0.009 0.000 0.959 25 V N -1.912 117.958 119.914 -0.073 0.000 3.295 25 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 25 V C 0.066 176.079 176.094 -0.136 0.000 1.068 25 V CA -0.385 61.815 62.300 -0.167 0.000 1.062 25 V CB 0.323 31.946 31.823 -0.334 0.000 1.162 25 V HN 0.416 nan 8.190 nan 0.000 0.456 26 E N -0.292 119.786 120.200 -0.202 0.000 2.274 26 E HA 0.467 4.817 4.350 -0.000 0.000 0.269 26 E C -1.918 174.619 176.600 -0.105 0.000 0.891 26 E CA -0.442 55.917 56.400 -0.068 0.000 0.784 26 E CB 1.896 31.591 29.700 -0.008 0.000 1.225 26 E HN 0.682 nan 8.360 nan 0.000 0.412 27 Y N 2.004 122.341 120.300 0.061 0.000 2.335 27 Y HA 0.183 4.733 4.550 0.000 0.000 0.323 27 Y C -1.467 174.517 175.900 0.139 0.000 1.224 27 Y CA -1.948 56.226 58.100 0.124 0.000 1.241 27 Y CB 0.374 38.924 38.460 0.151 0.000 1.235 27 Y HN 0.457 nan 8.280 nan 0.000 0.492 28 P HA -0.273 nan 4.420 nan 0.000 0.210 28 P C 1.285 178.664 177.300 0.131 0.000 1.189 28 P CA 2.665 65.827 63.100 0.104 0.000 0.920 28 P CB -0.069 31.698 31.700 0.112 0.000 0.782 29 A N 0.296 123.276 122.820 0.266 0.000 1.870 29 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 29 A C 1.577 179.392 177.584 0.386 0.000 1.224 29 A CA 2.570 54.886 52.037 0.464 0.000 0.650 29 A CB -1.991 17.369 19.000 0.600 0.000 0.836 29 A HN 0.169 nan 8.150 nan 0.000 0.454 30 D N -2.249 118.339 120.400 0.312 0.000 2.413 30 D HA 0.066 4.706 4.640 -0.000 0.000 0.262 30 D C 0.610 177.043 176.300 0.222 0.000 1.254 30 D CA 0.730 54.868 54.000 0.229 0.000 0.942 30 D CB -0.276 40.639 40.800 0.191 0.000 0.937 30 D HN 0.744 nan 8.370 nan 0.000 0.508 31 Y N -1.406 118.930 120.300 0.059 0.000 2.572 31 Y HA 0.194 4.744 4.550 0.000 0.000 0.274 31 Y C 0.918 176.706 175.900 -0.187 0.000 1.135 31 Y CA -0.129 57.913 58.100 -0.095 0.000 1.230 31 Y CB -0.074 38.259 38.460 -0.212 0.000 1.293 31 Y HN -0.155 nan 8.280 nan 0.000 0.501 32 F N 1.633 121.609 119.950 0.044 0.000 2.816 32 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 32 F C 1.604 177.373 175.800 -0.052 0.000 1.178 32 F CA 0.558 58.520 58.000 -0.063 0.000 1.421 32 F CB -0.035 39.021 39.000 0.093 0.000 1.114 32 F HN -0.017 nan 8.300 nan 0.000 0.573 33 R N -0.285 120.262 120.500 0.079 0.000 2.317 33 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 33 R C 1.236 177.509 176.300 -0.046 0.000 0.914 33 R CA 0.292 56.420 56.100 0.048 0.000 1.060 33 R CB 0.167 30.511 30.300 0.074 0.000 1.015 33 R HN 0.331 nan 8.270 nan 0.000 0.498 34 K N -0.457 119.838 120.400 -0.174 0.000 2.313 34 K HA 0.113 4.433 4.320 -0.000 0.000 0.215 34 K C 0.859 177.313 176.600 -0.244 0.000 1.109 34 K CA 0.303 56.457 56.287 -0.222 0.000 0.895 34 K CB 0.359 32.666 32.500 -0.320 0.000 1.234 34 K HN -0.107 nan 8.250 nan 0.000 0.463 35 S N 0.310 115.754 115.700 -0.426 0.000 2.607 35 S HA 0.380 4.850 4.470 -0.000 0.000 0.303 35 S C -0.359 174.132 174.600 -0.181 0.000 1.086 35 S CA -0.594 57.411 58.200 -0.324 0.000 0.995 35 S CB 1.736 64.676 63.200 -0.433 0.000 1.084 35 S HN 0.051 nan 8.310 nan 0.000 0.507 36 K N 1.352 121.735 120.400 -0.028 0.000 2.514 36 K HA 0.307 4.627 4.320 -0.000 0.000 0.207 36 K C -0.523 176.155 176.600 0.130 0.000 1.035 36 K CA -0.140 56.233 56.287 0.143 0.000 1.113 36 K CB 0.257 32.820 32.500 0.105 0.000 0.846 36 K HN 0.752 nan 8.250 nan 0.000 0.491 37 E N 0.024 120.240 120.200 0.025 0.000 2.343 37 E HA 0.215 4.565 4.350 -0.000 0.000 0.278 37 E C -0.787 175.765 176.600 -0.079 0.000 0.910 37 E CA -1.045 55.347 56.400 -0.013 0.000 0.757 37 E CB 1.078 30.751 29.700 -0.045 0.000 1.218 37 E HN 0.089 nan 8.360 nan 0.000 0.435 38 I N -0.724 119.760 120.570 -0.144 0.000 2.317 38 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 38 I C -2.388 173.625 176.117 -0.174 0.000 1.119 38 I CA -2.384 58.786 61.300 -0.217 0.000 1.228 38 I CB 0.418 38.110 38.000 -0.513 0.000 1.476 38 I HN 0.195 nan 8.210 nan 0.000 0.514 39 P HA 0.003 nan 4.420 nan 0.000 0.264 39 P C -0.522 176.561 177.300 -0.362 0.000 1.229 39 P CA 0.197 63.094 63.100 -0.338 0.000 0.780 39 P CB 1.159 32.598 31.700 -0.435 0.000 0.808 40 L N 5.890 126.950 121.223 -0.272 0.000 2.353 40 L HA 0.278 4.618 4.340 -0.000 0.000 0.269 40 L C -0.245 176.534 176.870 -0.151 0.000 1.085 40 L CA -1.171 53.614 54.840 -0.091 0.000 0.938 40 L CB -0.236 41.880 42.059 0.096 0.000 1.312 40 L HN 0.272 nan 8.230 nan 0.000 0.429 41 Y N 4.533 124.839 120.300 0.010 0.000 2.784 41 Y HA 0.058 4.608 4.550 -0.000 0.000 0.355 41 Y C 0.556 176.431 175.900 -0.041 0.000 1.198 41 Y CA 0.127 58.211 58.100 -0.026 0.000 1.588 41 Y CB -0.238 38.211 38.460 -0.017 0.000 1.220 41 Y HN 0.327 nan 8.280 nan 0.000 0.517 42 I N 4.035 124.593 120.570 -0.020 0.000 2.382 42 I HA 0.167 4.337 4.170 -0.000 0.000 0.286 42 I C -0.087 175.951 176.117 -0.131 0.000 1.002 42 I CA -0.564 60.677 61.300 -0.099 0.000 1.135 42 I CB 1.593 39.430 38.000 -0.273 0.000 1.288 42 I HN 0.654 nan 8.210 nan 0.000 0.448 43 N N 2.888 121.551 118.700 -0.062 0.000 2.131 43 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 43 N C 0.784 176.251 175.510 -0.071 0.000 1.055 43 N CA 1.199 54.219 53.050 -0.051 0.000 0.853 43 N CB -0.203 38.269 38.487 -0.025 0.000 1.035 43 N HN 0.580 nan 8.380 nan 0.000 0.440 44 T N -0.363 114.169 114.554 -0.036 0.000 3.474 44 T HA 0.143 4.493 4.350 -0.000 0.000 0.270 44 T C 0.437 175.106 174.700 -0.050 0.000 1.079 44 T CA -0.172 61.925 62.100 -0.006 0.000 1.110 44 T CB -0.472 68.447 68.868 0.085 0.000 1.087 44 T HN -0.003 nan 8.240 nan 0.000 0.784 45 T N 2.481 116.972 114.554 -0.105 0.000 3.308 45 T HA 0.041 4.391 4.350 -0.000 0.000 0.255 45 T C 1.003 175.659 174.700 -0.072 0.000 1.162 45 T CA 0.178 62.194 62.100 -0.142 0.000 1.031 45 T CB -0.185 68.572 68.868 -0.186 0.000 0.973 45 T HN 0.528 nan 8.240 nan 0.000 0.544 46 K N 1.400 121.779 120.400 -0.035 0.000 2.400 46 K HA 0.292 4.612 4.320 -0.000 0.000 0.253 46 K C 0.887 177.470 176.600 -0.029 0.000 1.076 46 K CA -0.250 56.026 56.287 -0.019 0.000 0.887 46 K CB -0.178 32.328 32.500 0.011 0.000 1.168 46 K HN -0.026 nan 8.250 nan 0.000 0.505 47 S N -0.398 115.278 115.700 -0.040 0.000 2.566 47 S HA -0.002 4.468 4.470 -0.000 0.000 0.280 47 S C 0.760 175.318 174.600 -0.071 0.000 1.343 47 S CA -0.327 57.838 58.200 -0.058 0.000 1.036 47 S CB 0.161 63.313 63.200 -0.079 0.000 0.866 47 S HN 0.468 nan 8.310 nan 0.000 0.526 48 L N 4.499 125.693 121.223 -0.048 0.000 2.189 48 L HA 0.226 4.566 4.340 -0.000 0.000 0.199 48 L C 2.477 179.327 176.870 -0.033 0.000 1.074 48 L CA 1.995 56.824 54.840 -0.017 0.000 0.783 48 L CB -1.278 40.780 42.059 -0.002 0.000 0.955 48 L HN 0.791 nan 8.230 nan 0.000 0.460 49 S N -0.212 115.459 115.700 -0.048 0.000 2.393 49 S HA -0.312 4.158 4.470 -0.000 0.000 0.234 49 S C 1.736 176.256 174.600 -0.133 0.000 1.064 49 S CA 2.174 60.336 58.200 -0.064 0.000 1.088 49 S CB -0.581 62.586 63.200 -0.056 0.000 0.939 49 S HN 0.656 nan 8.310 nan 0.000 0.448 50 D N 0.652 120.931 120.400 -0.202 0.000 2.088 50 D HA -0.049 4.591 4.640 -0.000 0.000 0.191 50 D C 2.023 177.942 176.300 -0.635 0.000 0.992 50 D CA 1.383 55.133 54.000 -0.418 0.000 0.831 50 D CB -0.597 39.938 40.800 -0.443 0.000 0.973 50 D HN 0.374 nan 8.370 nan 0.000 0.447 51 L N 0.403 121.338 121.223 -0.479 0.000 2.043 51 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 51 L C 2.581 179.308 176.870 -0.239 0.000 1.075 51 L CA 1.137 55.776 54.840 -0.336 0.000 0.752 51 L CB -0.320 41.735 42.059 -0.007 0.000 0.891 51 L HN 0.065 nan 8.230 nan 0.000 0.432 52 R N 0.019 120.426 120.500 -0.155 0.000 2.133 52 R HA -0.200 4.140 4.340 -0.000 0.000 0.247 52 R C 2.086 178.201 176.300 -0.307 0.000 1.151 52 R CA 1.708 57.592 56.100 -0.360 0.000 0.971 52 R CB -0.448 29.788 30.300 -0.107 0.000 0.866 52 R HN 0.463 nan 8.270 nan 0.000 0.447 53 G N -0.690 107.989 108.800 -0.202 0.000 2.396 53 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 53 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 53 G C 0.929 175.847 174.900 0.030 0.000 1.166 53 G CA 0.179 45.242 45.100 -0.062 0.000 0.793 53 G HN 0.281 nan 8.290 nan 0.000 0.533 54 Y N 1.201 121.391 120.300 -0.182 0.000 2.315 54 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 54 Y C 2.907 178.688 175.900 -0.199 0.000 1.154 54 Y CA 0.625 58.571 58.100 -0.256 0.000 1.229 54 Y CB -0.720 37.424 38.460 -0.527 0.000 0.980 54 Y HN 0.195 nan 8.280 nan 0.000 0.540 55 V N -3.412 116.471 119.914 -0.052 0.000 2.795 55 V HA -0.115 4.005 4.120 -0.000 0.000 0.243 55 V C 1.984 178.057 176.094 -0.036 0.000 1.069 55 V CA 0.594 62.847 62.300 -0.077 0.000 1.089 55 V CB -1.370 30.319 31.823 -0.225 0.000 0.756 55 V HN 0.255 nan 8.190 nan 0.000 0.471 56 Y N 1.343 121.524 120.300 -0.199 0.000 2.128 56 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 56 Y C 2.839 178.697 175.900 -0.070 0.000 1.154 56 Y CA 2.383 60.397 58.100 -0.144 0.000 1.149 56 Y CB 0.071 38.448 38.460 -0.139 0.000 0.976 56 Y HN 0.250 nan 8.280 nan 0.000 0.505 57 Q N -0.101 119.618 119.800 -0.135 0.000 2.123 57 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 57 Q C 2.401 178.338 176.000 -0.106 0.000 0.966 57 Q CA 1.493 57.187 55.803 -0.181 0.000 0.845 57 Q CB -0.694 27.999 28.738 -0.075 0.000 0.907 57 Q HN 0.602 nan 8.270 nan 0.000 0.439 58 G N -0.283 108.495 108.800 -0.037 0.000 2.448 58 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 58 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 58 G C 1.188 176.107 174.900 0.032 0.000 1.127 58 G CA 0.668 45.775 45.100 0.012 0.000 0.766 58 G HN 0.304 nan 8.290 nan 0.000 0.552 59 L N -0.716 120.512 121.223 0.008 0.000 2.249 59 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 59 L C 2.060 178.901 176.870 -0.047 0.000 1.090 59 L CA 0.414 55.276 54.840 0.036 0.000 0.802 59 L CB 0.026 42.126 42.059 0.068 0.000 0.947 59 L HN 0.016 nan 8.230 nan 0.000 0.453 60 K N 0.861 121.175 120.400 -0.143 0.000 2.914 60 K HA 0.029 4.349 4.320 -0.000 0.000 0.246 60 K C -0.311 176.230 176.600 -0.098 0.000 0.949 60 K CA 0.037 56.221 56.287 -0.172 0.000 1.136 60 K CB -0.285 32.049 32.500 -0.277 0.000 0.976 60 K HN 0.344 nan 8.250 nan 0.000 0.473 61 S N -4.055 111.616 115.700 -0.048 0.000 2.614 61 S HA 0.177 4.647 4.470 -0.000 0.000 0.280 61 S C 0.646 175.255 174.600 0.015 0.000 1.111 61 S CA -0.796 57.392 58.200 -0.020 0.000 0.847 61 S CB 0.802 63.985 63.200 -0.027 0.000 1.079 61 S HN 0.095 nan 8.310 nan 0.000 0.452 62 G N 0.667 109.478 108.800 0.018 0.000 2.653 62 G HA2 0.074 4.034 3.960 -0.000 0.000 0.212 62 G HA3 0.074 4.034 3.960 -0.000 0.000 0.212 62 G C 0.138 175.069 174.900 0.051 0.000 1.138 62 G CA 0.667 45.786 45.100 0.032 0.000 0.782 62 G HN 1.118 nan 8.290 nan 0.000 0.535 63 N N -0.898 117.836 118.700 0.056 0.000 2.576 63 N HA 0.427 5.167 4.740 -0.000 0.000 0.269 63 N C -1.642 173.929 175.510 0.101 0.000 1.058 63 N CA -0.846 52.248 53.050 0.074 0.000 0.860 63 N CB 2.021 40.534 38.487 0.043 0.000 1.249 63 N HN -0.096 nan 8.380 nan 0.000 0.525 64 V N 0.990 121.004 119.914 0.168 0.000 2.623 64 V HA 0.586 4.706 4.120 -0.000 0.000 0.304 64 V C -0.430 175.799 176.094 0.225 0.000 1.054 64 V CA -0.654 61.765 62.300 0.199 0.000 0.882 64 V CB 1.850 33.809 31.823 0.226 0.000 1.002 64 V HN 0.797 nan 8.190 nan 0.000 0.424 65 S N 5.086 120.898 115.700 0.187 0.000 2.531 65 S HA 0.131 4.601 4.470 -0.000 0.000 0.279 65 S C 1.108 175.721 174.600 0.021 0.000 1.305 65 S CA 0.008 58.252 58.200 0.073 0.000 1.058 65 S CB 0.736 63.871 63.200 -0.108 0.000 0.899 65 S HN 0.835 nan 8.310 nan 0.000 0.493 66 I N 6.419 126.976 120.570 -0.021 0.000 2.194 66 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 66 I C 1.546 177.576 176.117 -0.145 0.000 1.093 66 I CA 1.677 62.844 61.300 -0.221 0.000 1.355 66 I CB -0.551 37.361 38.000 -0.147 0.000 1.046 66 I HN 0.826 nan 8.210 nan 0.000 0.413 67 I N 0.169 120.680 120.570 -0.099 0.000 2.315 67 I HA -0.351 3.819 4.170 -0.000 0.000 0.251 67 I C 2.413 178.510 176.117 -0.034 0.000 1.125 67 I CA 1.935 63.182 61.300 -0.089 0.000 1.392 67 I CB -0.946 36.962 38.000 -0.154 0.000 1.065 67 I HN 0.364 nan 8.210 nan 0.000 0.424 68 H N -0.647 118.426 119.070 0.006 0.000 2.307 68 H HA -0.110 4.446 4.556 -0.000 0.000 0.303 68 H C 2.403 177.760 175.328 0.049 0.000 1.073 68 H CA 1.585 57.666 56.048 0.055 0.000 1.338 68 H CB -0.153 29.658 29.762 0.082 0.000 1.389 68 H HN 0.266 nan 8.280 nan 0.000 0.503 69 V N 0.141 120.106 119.914 0.084 0.000 2.252 69 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 69 V C 1.582 177.734 176.094 0.098 0.000 1.056 69 V CA 2.261 64.565 62.300 0.007 0.000 1.022 69 V CB -0.810 30.778 31.823 -0.392 0.000 0.641 69 V HN 0.468 nan 8.190 nan 0.000 0.445 70 N N 0.732 119.462 118.700 0.050 0.000 2.055 70 N HA -0.259 4.481 4.740 -0.000 0.000 0.200 70 N C 2.045 177.628 175.510 0.121 0.000 1.037 70 N CA 2.469 55.588 53.050 0.114 0.000 0.881 70 N CB -0.445 38.092 38.487 0.084 0.000 1.075 70 N HN 0.578 nan 8.380 nan 0.000 0.470 71 S N -0.171 115.593 115.700 0.105 0.000 2.400 71 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 71 S C 1.671 176.342 174.600 0.118 0.000 1.025 71 S CA 0.948 59.197 58.200 0.081 0.000 0.993 71 S CB -0.463 62.786 63.200 0.082 0.000 0.808 71 S HN 0.423 nan 8.310 nan 0.000 0.478 72 Y N 2.115 122.445 120.300 0.049 0.000 2.145 72 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 72 Y C 1.869 177.791 175.900 0.037 0.000 1.145 72 Y CA 1.358 59.469 58.100 0.018 0.000 1.148 72 Y CB -0.308 38.146 38.460 -0.009 0.000 0.981 72 Y HN 0.133 nan 8.280 nan 0.000 0.507 73 L N -0.998 120.148 121.223 -0.129 0.000 2.017 73 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 73 L C 2.323 179.149 176.870 -0.074 0.000 1.073 73 L CA 1.784 56.529 54.840 -0.158 0.000 0.745 73 L CB -1.040 41.056 42.059 0.061 0.000 0.894 73 L HN 0.290 nan 8.230 nan 0.000 0.432 74 Y N 1.022 121.235 120.300 -0.145 0.000 2.139 74 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 74 Y C 2.341 178.082 175.900 -0.264 0.000 1.179 74 Y CA 1.748 59.642 58.100 -0.343 0.000 1.161 74 Y CB -0.585 37.612 38.460 -0.438 0.000 0.970 74 Y HN 0.116 nan 8.280 nan 0.000 0.511 75 G N -1.017 107.753 108.800 -0.050 0.000 2.404 75 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 75 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 75 G C 1.779 176.570 174.900 -0.182 0.000 1.174 75 G CA 0.845 45.889 45.100 -0.094 0.000 0.780 75 G HN 0.558 nan 8.290 nan 0.000 0.537 76 A N 0.093 122.704 122.820 -0.349 0.000 2.014 76 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 76 A C 1.630 179.153 177.584 -0.102 0.000 1.163 76 A CA 0.451 52.323 52.037 -0.274 0.000 0.652 76 A CB -0.170 18.540 19.000 -0.484 0.000 0.808 76 A HN 0.319 nan 8.150 nan 0.000 0.449 77 L N -0.368 120.808 121.223 -0.079 0.000 2.923 77 L HA 0.279 4.619 4.340 -0.000 0.000 0.231 77 L C -0.124 176.714 176.870 -0.054 0.000 1.300 77 L CA -0.028 54.807 54.840 -0.010 0.000 1.184 77 L CB 0.018 42.121 42.059 0.073 0.000 1.511 77 L HN 0.140 nan 8.230 nan 0.000 0.448 78 K N 0.574 120.905 120.400 -0.115 0.000 2.896 78 K HA 0.069 4.389 4.320 -0.000 0.000 0.210 78 K C -0.042 176.487 176.600 -0.118 0.000 1.116 78 K CA -0.339 55.864 56.287 -0.140 0.000 1.050 78 K CB 0.350 32.759 32.500 -0.152 0.000 0.812 78 K HN 0.249 nan 8.250 nan 0.000 0.462 79 D N 1.226 121.549 120.400 -0.128 0.000 2.551 79 D HA -0.123 4.517 4.640 -0.000 0.000 0.248 79 D C 0.612 176.810 176.300 -0.170 0.000 1.238 79 D CA 0.040 53.979 54.000 -0.101 0.000 1.236 79 D CB 0.112 40.870 40.800 -0.072 0.000 1.133 79 D HN 0.169 nan 8.370 nan 0.000 0.504 80 I N 1.133 121.639 120.570 -0.107 0.000 3.387 80 I HA -0.142 4.028 4.170 -0.000 0.000 0.298 80 I C 0.881 176.965 176.117 -0.055 0.000 1.311 80 I CA 0.132 61.374 61.300 -0.097 0.000 1.318 80 I CB -0.342 37.627 38.000 -0.052 0.000 1.023 80 I HN 0.103 nan 8.210 nan 0.000 0.540 81 R N 0.887 121.372 120.500 -0.025 0.000 2.694 81 R HA 0.504 4.844 4.340 -0.000 0.000 0.268 81 R C 0.370 176.655 176.300 -0.026 0.000 1.061 81 R CA 0.420 56.561 56.100 0.069 0.000 1.133 81 R CB 0.184 30.673 30.300 0.314 0.000 1.020 81 R HN 0.302 nan 8.270 nan 0.000 0.475 82 G N 1.781 110.551 108.800 -0.050 0.000 2.881 82 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.597 82 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.597 82 G C -1.223 173.765 174.900 0.146 0.000 1.188 82 G CA -1.018 43.841 45.100 -0.402 0.000 1.218 82 G HN 0.286 nan 8.290 nan 0.000 0.544 83 K N 2.216 122.838 120.400 0.370 0.000 2.266 83 K HA 0.446 4.766 4.320 -0.000 0.000 0.274 83 K C 1.095 177.876 176.600 0.302 0.000 1.090 83 K CA -0.594 55.863 56.287 0.284 0.000 0.925 83 K CB 0.986 33.579 32.500 0.154 0.000 1.225 83 K HN 0.489 nan 8.250 nan 0.000 0.458 84 L N 5.006 126.401 121.223 0.288 0.000 2.838 84 L HA -0.127 4.213 4.340 -0.000 0.000 0.287 84 L C 1.116 177.992 176.870 0.009 0.000 1.124 84 L CA 0.090 54.989 54.840 0.099 0.000 1.091 84 L CB -0.106 42.058 42.059 0.175 0.000 1.448 84 L HN 0.791 nan 8.230 nan 0.000 0.455 85 D N 2.170 122.530 120.400 -0.068 0.000 2.182 85 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 85 D C 0.840 177.099 176.300 -0.068 0.000 0.986 85 D CA 1.330 55.293 54.000 -0.062 0.000 0.847 85 D CB 0.416 41.160 40.800 -0.094 0.000 0.942 85 D HN 0.498 nan 8.370 nan 0.000 0.467 86 K N -0.151 120.186 120.400 -0.105 0.000 2.415 86 K HA 0.259 4.579 4.320 -0.000 0.000 0.275 86 K C -0.164 176.416 176.600 -0.032 0.000 1.019 86 K CA -0.836 55.401 56.287 -0.084 0.000 1.173 86 K CB 0.598 33.016 32.500 -0.137 0.000 1.602 86 K HN -0.191 nan 8.250 nan 0.000 0.717 87 D N -1.392 118.997 120.400 -0.018 0.000 2.511 87 D HA 0.346 4.986 4.640 -0.000 0.000 0.276 87 D C -1.492 174.894 176.300 0.142 0.000 1.220 87 D CA 0.013 54.045 54.000 0.053 0.000 1.077 87 D CB 0.701 41.523 40.800 0.038 0.000 1.126 87 D HN 0.231 nan 8.370 nan 0.000 0.583 88 W N 0.569 121.831 121.300 -0.063 0.000 3.525 88 W HA 0.340 5.000 4.660 -0.000 0.000 0.299 88 W C -1.650 174.828 176.519 -0.069 0.000 1.127 88 W CA -0.597 56.701 57.345 -0.078 0.000 1.282 88 W CB -0.147 29.265 29.460 -0.080 0.000 0.997 88 W HN 0.167 nan 8.180 nan 0.000 0.358 89 S N 1.717 117.538 115.700 0.201 0.000 2.732 89 S HA 0.860 5.330 4.470 -0.000 0.000 0.293 89 S C -0.954 173.628 174.600 -0.029 0.000 1.159 89 S CA -0.761 57.437 58.200 -0.004 0.000 0.847 89 S CB 2.364 65.564 63.200 -0.001 0.000 1.169 89 S HN 0.372 nan 8.310 nan 0.000 0.501 90 S N -0.107 115.543 115.700 -0.083 0.000 2.546 90 S HA 0.427 4.897 4.470 -0.000 0.000 0.303 90 S C -1.081 173.500 174.600 -0.032 0.000 1.067 90 S CA -0.560 57.576 58.200 -0.106 0.000 0.944 90 S CB -0.608 62.543 63.200 -0.081 0.000 1.155 90 S HN 0.864 nan 8.310 nan 0.000 0.449 91 F N 2.832 122.682 119.950 -0.166 0.000 2.914 91 F HA -0.203 4.324 4.527 -0.000 0.000 0.304 91 F C 1.612 177.284 175.800 -0.214 0.000 0.712 91 F CA 1.435 59.276 58.000 -0.266 0.000 1.211 91 F CB -1.400 37.160 39.000 -0.733 0.000 1.515 91 F HN 1.440 nan 8.300 nan 0.000 0.350 92 G N -0.890 107.902 108.800 -0.013 0.000 2.376 92 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.208 92 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.208 92 G C 0.032 174.936 174.900 0.008 0.000 1.032 92 G CA -0.333 44.775 45.100 0.012 0.000 0.641 92 G HN 0.238 nan 8.290 nan 0.000 0.503 93 I N 3.419 123.989 120.570 -0.001 0.000 2.671 93 I HA 0.193 4.362 4.170 -0.000 0.000 0.285 93 I C 0.427 176.530 176.117 -0.023 0.000 1.148 93 I CA -0.699 60.616 61.300 0.025 0.000 1.386 93 I CB 0.114 38.179 38.000 0.109 0.000 1.406 93 I HN 0.163 nan 8.210 nan 0.000 0.540 94 N N 7.168 125.855 118.700 -0.022 0.000 2.482 94 N HA 0.295 5.035 4.740 -0.000 0.000 0.260 94 N C 0.900 176.350 175.510 -0.101 0.000 1.236 94 N CA -0.035 52.988 53.050 -0.045 0.000 0.938 94 N CB 1.521 39.999 38.487 -0.016 0.000 1.128 94 N HN 0.484 nan 8.380 nan 0.000 0.448 95 I N -1.264 119.212 120.570 -0.156 0.000 4.774 95 I HA 0.277 4.447 4.170 -0.000 0.000 0.330 95 I C 0.583 176.642 176.117 -0.097 0.000 1.287 95 I CA -0.038 61.106 61.300 -0.259 0.000 1.311 95 I CB 0.942 38.487 38.000 -0.758 0.000 1.315 95 I HN 0.543 nan 8.210 nan 0.000 0.459 96 G N 2.131 110.938 108.800 0.012 0.000 2.219 96 G HA2 0.245 4.205 3.960 -0.000 0.000 0.304 96 G HA3 0.245 4.205 3.960 -0.000 0.000 0.304 96 G C -1.244 173.726 174.900 0.118 0.000 1.712 96 G CA -0.712 44.444 45.100 0.092 0.000 0.905 96 G HN -0.124 nan 8.290 nan 0.000 0.706 97 K N 0.777 121.225 120.400 0.079 0.000 2.583 97 K HA 0.823 5.143 4.320 -0.000 0.000 0.263 97 K C 1.032 177.668 176.600 0.061 0.000 1.038 97 K CA -0.221 56.105 56.287 0.065 0.000 1.031 97 K CB 0.797 33.322 32.500 0.042 0.000 1.399 97 K HN 1.055 nan 8.250 nan 0.000 0.531 98 A N 0.418 123.262 122.820 0.041 0.000 2.622 98 A HA 0.151 4.471 4.320 -0.000 0.000 0.235 98 A C 1.274 178.883 177.584 0.043 0.000 1.013 98 A CA 1.283 53.339 52.037 0.032 0.000 0.765 98 A CB -1.493 17.520 19.000 0.021 0.000 0.921 98 A HN 0.902 nan 8.150 nan 0.000 0.506 99 G N 1.618 110.443 108.800 0.042 0.000 2.238 99 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.270 99 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.270 99 G C 0.283 175.225 174.900 0.069 0.000 0.977 99 G CA 0.789 45.918 45.100 0.048 0.000 0.639 99 G HN 1.116 nan 8.290 nan 0.000 0.544 100 D N 0.870 121.318 120.400 0.081 0.000 2.487 100 D HA 0.358 4.998 4.640 -0.000 0.000 0.243 100 D C 0.537 176.912 176.300 0.125 0.000 1.154 100 D CA 0.938 54.993 54.000 0.092 0.000 0.876 100 D CB 0.787 41.646 40.800 0.098 0.000 1.161 100 D HN 0.098 nan 8.370 nan 0.000 0.478 101 T N 4.302 118.916 114.554 0.099 0.000 2.743 101 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 101 T C 0.081 174.838 174.700 0.095 0.000 0.945 101 T CA -0.613 61.550 62.100 0.105 0.000 1.030 101 T CB -0.197 68.713 68.868 0.070 0.000 0.912 101 T HN 0.381 nan 8.240 nan 0.000 0.483 102 I N 1.779 122.422 120.570 0.121 0.000 3.095 102 I HA 0.963 5.133 4.170 -0.000 0.000 0.310 102 I C 0.002 176.157 176.117 0.063 0.000 1.196 102 I CA -1.323 60.037 61.300 0.100 0.000 0.985 102 I CB 2.060 40.154 38.000 0.157 0.000 1.250 102 I HN 0.671 nan 8.210 nan 0.000 0.446 103 G N 1.967 110.756 108.800 -0.018 0.000 2.788 103 G HA2 0.540 4.500 3.960 -0.000 0.000 0.293 103 G HA3 0.540 4.500 3.960 -0.000 0.000 0.293 103 G C 0.298 174.957 174.900 -0.402 0.000 1.305 103 G CA -0.962 43.999 45.100 -0.232 0.000 1.005 103 G HN 0.745 nan 8.290 nan 0.000 0.496 104 I N -0.770 119.234 120.570 -0.944 0.000 2.953 104 I HA -0.072 4.098 4.170 -0.000 0.000 0.271 104 I C 0.706 176.302 176.117 -0.869 0.000 1.286 104 I CA 1.245 61.860 61.300 -1.142 0.000 1.449 104 I CB -0.179 36.962 38.000 -1.432 0.000 1.086 104 I HN 0.239 nan 8.210 nan 0.000 0.483 105 F N -0.493 119.272 119.950 -0.310 0.000 2.775 105 F HA 0.158 4.685 4.527 -0.000 0.000 0.313 105 F C 0.876 176.593 175.800 -0.138 0.000 1.121 105 F CA -0.433 57.433 58.000 -0.223 0.000 1.206 105 F CB 0.236 39.037 39.000 -0.332 0.000 1.052 105 F HN -0.026 nan 8.300 nan 0.000 0.524 106 D N 1.474 121.867 120.400 -0.010 0.000 2.396 106 D HA 0.065 4.705 4.640 -0.000 0.000 0.255 106 D C 0.249 176.520 176.300 -0.047 0.000 1.224 106 D CA 0.635 54.620 54.000 -0.023 0.000 0.894 106 D CB 0.230 41.003 40.800 -0.045 0.000 0.939 106 D HN 0.250 nan 8.370 nan 0.000 0.506 107 L N -0.174 121.035 121.223 -0.023 0.000 2.935 107 L HA 0.123 4.463 4.340 -0.000 0.000 0.243 107 L C 0.029 176.883 176.870 -0.027 0.000 1.313 107 L CA -0.648 54.161 54.840 -0.052 0.000 0.969 107 L CB 0.583 42.576 42.059 -0.110 0.000 1.320 107 L HN -0.220 nan 8.230 nan 0.000 0.511 108 V N -0.400 119.509 119.914 -0.008 0.000 5.842 108 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 108 V C 0.799 176.867 176.094 -0.044 0.000 0.667 108 V CA 0.989 63.272 62.300 -0.030 0.000 0.844 108 V CB -1.672 30.115 31.823 -0.061 0.000 0.924 108 V HN 0.753 nan 8.190 nan 0.000 0.443 109 S N 3.906 119.607 115.700 0.002 0.000 2.565 109 S HA 0.765 5.235 4.470 -0.000 0.000 0.274 109 S C 0.165 174.688 174.600 -0.127 0.000 1.309 109 S CA -0.534 57.650 58.200 -0.025 0.000 1.043 109 S CB 1.098 64.346 63.200 0.081 0.000 0.939 109 S HN 0.544 nan 8.310 nan 0.000 0.504 110 L N 2.388 123.485 121.223 -0.210 0.000 2.778 110 L HA 0.744 5.083 4.340 -0.000 0.000 0.246 110 L C -0.441 176.341 176.870 -0.146 0.000 1.820 110 L CA -1.066 53.652 54.840 -0.204 0.000 1.986 110 L CB 0.875 42.721 42.059 -0.355 0.000 2.298 110 L HN 0.634 nan 8.230 nan 0.000 0.580 111 K N -0.886 119.492 120.400 -0.037 0.000 2.600 111 K HA 0.552 4.872 4.320 -0.000 0.000 0.262 111 K C -1.195 175.452 176.600 0.078 0.000 0.935 111 K CA -0.098 56.179 56.287 -0.017 0.000 0.866 111 K CB 2.067 34.517 32.500 -0.082 0.000 1.354 111 K HN 0.651 nan 8.250 nan 0.000 0.419 112 A N 3.626 126.486 122.820 0.066 0.000 3.411 112 A HA 0.618 4.938 4.320 -0.000 0.000 0.197 112 A C 0.043 177.625 177.584 -0.003 0.000 1.630 112 A CA -0.505 51.562 52.037 0.050 0.000 1.807 112 A CB -0.471 18.545 19.000 0.026 0.000 1.519 112 A HN 0.532 nan 8.150 nan 0.000 0.502 113 L N -1.301 119.907 121.223 -0.025 0.000 2.977 113 L HA 0.370 4.710 4.340 -0.000 0.000 0.175 113 L C 0.579 177.432 176.870 -0.028 0.000 1.360 113 L CA -0.203 54.618 54.840 -0.033 0.000 1.392 113 L CB -0.101 41.929 42.059 -0.047 0.000 2.342 113 L HN 0.582 nan 8.230 nan 0.000 0.524 114 D N -1.039 119.343 120.400 -0.030 0.000 2.531 114 D HA 0.114 4.754 4.640 -0.000 0.000 0.263 114 D C 0.646 176.930 176.300 -0.026 0.000 1.057 114 D CA 0.167 54.154 54.000 -0.023 0.000 0.909 114 D CB 0.001 40.789 40.800 -0.020 0.000 1.236 114 D HN 0.500 nan 8.370 nan 0.000 0.494 115 G N 0.985 109.762 108.800 -0.038 0.000 2.361 115 G HA2 0.474 4.434 3.960 -0.000 0.000 0.260 115 G HA3 0.474 4.434 3.960 -0.000 0.000 0.260 115 G C -0.092 174.765 174.900 -0.072 0.000 1.261 115 G CA -0.116 44.956 45.100 -0.046 0.000 0.897 115 G HN 0.138 nan 8.290 nan 0.000 0.499 116 V N 1.219 121.098 119.914 -0.059 0.000 2.969 116 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 116 V C 0.533 176.614 176.094 -0.021 0.000 1.192 116 V CA -1.043 61.207 62.300 -0.083 0.000 0.962 116 V CB 1.059 32.897 31.823 0.025 0.000 1.045 116 V HN 0.593 nan 8.190 nan 0.000 0.428 117 L N 1.306 122.537 121.223 0.013 0.000 1.946 117 L HA 0.307 4.647 4.340 -0.000 0.000 0.213 117 L C -1.194 175.616 176.870 -0.099 0.000 1.149 117 L CA -0.080 54.764 54.840 0.006 0.000 0.910 117 L CB -1.170 40.912 42.059 0.038 0.000 0.939 117 L HN 0.481 nan 8.230 nan 0.000 0.501 118 P HA -0.016 nan 4.420 nan 0.000 0.269 118 P C -1.171 175.950 177.300 -0.299 0.000 1.211 118 P CA 0.068 62.934 63.100 -0.389 0.000 0.781 118 P CB 0.162 31.448 31.700 -0.689 0.000 0.877 119 D N 0.397 120.722 120.400 -0.126 0.000 2.398 119 D HA 0.063 4.703 4.640 -0.000 0.000 0.264 119 D C 1.938 178.299 176.300 0.101 0.000 1.263 119 D CA -0.001 53.993 54.000 -0.010 0.000 1.037 119 D CB -0.617 40.187 40.800 0.006 0.000 1.101 119 D HN 0.444 nan 8.370 nan 0.000 0.551 120 G N -0.807 108.066 108.800 0.121 0.000 2.888 120 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.231 120 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.231 120 G C 0.439 175.470 174.900 0.218 0.000 1.113 120 G CA 1.274 46.466 45.100 0.153 0.000 0.745 120 G HN 0.367 nan 8.290 nan 0.000 0.647 121 V N -0.712 119.328 119.914 0.210 0.000 2.559 121 V HA 0.364 4.484 4.120 -0.000 0.000 0.289 121 V C 0.883 177.097 176.094 0.201 0.000 1.036 121 V CA 0.057 62.469 62.300 0.186 0.000 0.887 121 V CB 1.365 33.230 31.823 0.071 0.000 1.022 121 V HN 0.311 nan 8.190 nan 0.000 0.442 122 S N 3.034 118.927 115.700 0.322 0.000 2.363 122 S HA -0.090 4.380 4.470 -0.000 0.000 0.218 122 S C 0.454 175.109 174.600 0.092 0.000 1.035 122 S CA 2.013 60.324 58.200 0.185 0.000 1.043 122 S CB 0.030 63.377 63.200 0.245 0.000 0.986 122 S HN 0.903 nan 8.310 nan 0.000 0.423 123 D N -3.214 117.236 120.400 0.083 0.000 2.769 123 D HA 0.514 5.154 4.640 -0.000 0.000 0.219 123 D C -0.119 176.209 176.300 0.045 0.000 1.245 123 D CA 0.175 54.209 54.000 0.056 0.000 0.801 123 D CB 1.137 41.971 40.800 0.057 0.000 1.598 123 D HN 0.106 nan 8.370 nan 0.000 0.485 124 A N 1.797 124.635 122.820 0.031 0.000 2.272 124 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 124 A C 1.912 179.509 177.584 0.022 0.000 1.183 124 A CA 1.871 53.918 52.037 0.017 0.000 0.719 124 A CB -0.775 18.233 19.000 0.013 0.000 0.771 124 A HN 0.607 nan 8.150 nan 0.000 0.484 125 S N 0.073 115.802 115.700 0.047 0.000 2.369 125 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 125 S C 1.218 175.835 174.600 0.028 0.000 1.043 125 S CA 0.784 59.021 58.200 0.062 0.000 1.074 125 S CB -0.434 62.844 63.200 0.131 0.000 0.962 125 S HN 0.471 nan 8.310 nan 0.000 0.433 126 R N 2.841 123.346 120.500 0.009 0.000 2.291 126 R HA 0.292 4.632 4.340 -0.000 0.000 0.333 126 R C 0.489 176.749 176.300 -0.067 0.000 1.082 126 R CA 0.174 56.227 56.100 -0.077 0.000 0.948 126 R CB -0.113 30.093 30.300 -0.157 0.000 1.009 126 R HN 0.554 nan 8.270 nan 0.000 0.460 127 T N 0.349 114.873 114.554 -0.051 0.000 2.667 127 T HA -0.016 4.334 4.350 -0.000 0.000 0.305 127 T C 1.048 175.726 174.700 -0.038 0.000 1.022 127 T CA -0.071 62.011 62.100 -0.029 0.000 0.995 127 T CB 0.449 69.314 68.868 -0.005 0.000 1.026 127 T HN 0.594 nan 8.240 nan 0.000 0.527 128 S N 0.909 116.600 115.700 -0.014 0.000 2.942 128 S HA 0.317 4.787 4.470 -0.000 0.000 0.244 128 S C 0.757 175.366 174.600 0.015 0.000 1.011 128 S CA -0.179 58.016 58.200 -0.009 0.000 1.102 128 S CB -0.635 62.567 63.200 0.004 0.000 0.812 128 S HN 0.839 nan 8.310 nan 0.000 0.486 129 A N 1.453 124.295 122.820 0.036 0.000 3.030 129 A HA 0.296 4.616 4.320 -0.000 0.000 0.273 129 A C 0.816 178.344 177.584 -0.092 0.000 1.841 129 A CA -0.274 51.848 52.037 0.141 0.000 1.479 129 A CB -0.426 18.743 19.000 0.281 0.000 1.048 129 A HN 0.546 nan 8.150 nan 0.000 0.612 130 D N 0.303 120.617 120.400 -0.143 0.000 3.351 130 D HA -0.022 4.618 4.640 -0.000 0.000 0.189 130 D C 1.148 177.341 176.300 -0.178 0.000 1.205 130 D CA 0.289 54.175 54.000 -0.189 0.000 1.458 130 D CB -0.239 40.541 40.800 -0.035 0.000 1.026 130 D HN 0.217 nan 8.370 nan 0.000 0.166 131 D N 0.050 120.447 120.400 -0.005 0.000 2.170 131 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 131 D C 1.746 178.199 176.300 0.255 0.000 1.004 131 D CA 1.674 55.747 54.000 0.121 0.000 0.860 131 D CB 0.117 40.997 40.800 0.133 0.000 0.931 131 D HN 0.114 nan 8.370 nan 0.000 0.448 132 K N -0.141 120.368 120.400 0.183 0.000 2.148 132 K HA -0.207 4.113 4.320 -0.000 0.000 0.213 132 K C 1.968 178.845 176.600 0.463 0.000 1.050 132 K CA 2.060 58.529 56.287 0.303 0.000 0.932 132 K CB -0.776 31.914 32.500 0.317 0.000 0.717 132 K HN 0.650 nan 8.250 nan 0.000 0.462 133 W N -2.602 118.808 121.300 0.183 0.000 5.450 133 W HA 0.168 4.828 4.660 0.000 0.000 0.164 133 W C 1.350 177.892 176.519 0.038 0.000 1.291 133 W CA -0.577 56.832 57.345 0.107 0.000 1.920 133 W CB -0.852 28.654 29.460 0.077 0.000 0.571 133 W HN -0.199 nan 8.180 nan 0.000 1.104 134 L N 3.249 123.982 121.223 -0.816 0.000 2.119 134 L HA -0.208 4.132 4.340 -0.000 0.000 0.226 134 L C -0.493 176.342 176.870 -0.057 0.000 1.093 134 L CA 3.239 57.694 54.840 -0.642 0.000 0.806 134 L CB -2.203 39.319 42.059 -0.896 0.000 0.902 134 L HN -0.084 nan 8.230 nan 0.000 0.444 135 P HA -0.162 nan 4.420 nan 0.000 0.214 135 P C 2.157 179.262 177.300 -0.325 0.000 1.162 135 P CA 0.991 64.003 63.100 -0.146 0.000 0.879 135 P CB -0.099 31.426 31.700 -0.291 0.000 0.786 136 L N -1.241 119.520 121.223 -0.769 0.000 1.997 136 L HA -0.317 4.023 4.340 -0.000 0.000 0.227 136 L C 2.446 179.300 176.870 -0.026 0.000 1.087 136 L CA 2.287 56.824 54.840 -0.504 0.000 0.797 136 L CB -1.180 40.733 42.059 -0.244 0.000 0.902 136 L HN -0.019 nan 8.230 nan 0.000 0.441 137 Y N 0.083 120.395 120.300 0.021 0.000 2.102 137 Y HA -0.338 4.212 4.550 -0.000 0.000 0.280 137 Y C 2.480 178.460 175.900 0.133 0.000 1.178 137 Y CA 2.165 60.335 58.100 0.118 0.000 1.146 137 Y CB -0.254 38.360 38.460 0.256 0.000 0.968 137 Y HN 0.198 nan 8.280 nan 0.000 0.504 138 L N -0.750 120.675 121.223 0.336 0.000 1.994 138 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 138 L C 2.424 179.522 176.870 0.380 0.000 1.071 138 L CA 1.493 56.552 54.840 0.364 0.000 0.745 138 L CB -0.649 41.581 42.059 0.285 0.000 0.892 138 L HN 0.306 nan 8.230 nan 0.000 0.431 139 L N -0.562 120.809 121.223 0.246 0.000 2.042 139 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 139 L C 2.629 179.685 176.870 0.311 0.000 1.076 139 L CA 1.405 56.397 54.840 0.252 0.000 0.749 139 L CB -1.249 40.871 42.059 0.101 0.000 0.893 139 L HN 0.333 nan 8.230 nan 0.000 0.432 140 G N 0.141 109.061 108.800 0.200 0.000 2.485 140 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.221 140 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.221 140 G C 1.537 176.532 174.900 0.158 0.000 1.115 140 G CA 0.618 45.836 45.100 0.198 0.000 0.751 140 G HN 0.293 nan 8.290 nan 0.000 0.567 141 L N -1.060 120.234 121.223 0.119 0.000 2.554 141 L HA 0.167 4.507 4.340 -0.000 0.000 0.226 141 L C 2.202 179.317 176.870 0.408 0.000 1.137 141 L CA 0.134 54.977 54.840 0.004 0.000 0.863 141 L CB -0.239 41.543 42.059 -0.462 0.000 0.985 141 L HN 0.379 nan 8.230 nan 0.000 0.451 142 Y N 0.649 121.209 120.300 0.434 0.000 2.163 142 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 142 Y C 2.890 178.979 175.900 0.315 0.000 1.136 142 Y CA 1.404 59.795 58.100 0.484 0.000 1.147 142 Y CB 0.114 38.827 38.460 0.420 0.000 0.987 142 Y HN 0.027 nan 8.280 nan 0.000 0.509 143 R N -0.095 120.499 120.500 0.155 0.000 2.073 143 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 143 R C 1.928 178.265 176.300 0.062 0.000 1.134 143 R CA 2.006 58.114 56.100 0.013 0.000 0.952 143 R CB -0.529 29.840 30.300 0.116 0.000 0.850 143 R HN 0.338 nan 8.270 nan 0.000 0.433 144 V N 0.145 120.168 119.914 0.182 0.000 2.427 144 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 144 V C 2.359 178.587 176.094 0.223 0.000 1.051 144 V CA 1.904 64.342 62.300 0.230 0.000 1.048 144 V CB -0.804 31.198 31.823 0.299 0.000 0.666 144 V HN 0.665 nan 8.190 nan 0.000 0.456 145 G N -0.142 108.829 108.800 0.286 0.000 2.432 145 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 145 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 145 G C 1.723 176.622 174.900 -0.001 0.000 1.135 145 G CA 0.452 45.609 45.100 0.095 0.000 0.767 145 G HN 0.427 nan 8.290 nan 0.000 0.550 146 R N -0.517 119.969 120.500 -0.022 0.000 2.280 146 R HA 0.063 4.403 4.340 -0.000 0.000 0.207 146 R C 1.373 177.662 176.300 -0.019 0.000 1.043 146 R CA 0.605 56.672 56.100 -0.054 0.000 1.006 146 R CB -0.129 30.083 30.300 -0.146 0.000 0.885 146 R HN 0.321 nan 8.270 nan 0.000 0.467 147 T N -1.282 113.279 114.554 0.012 0.000 2.888 147 T HA 0.163 4.513 4.350 -0.000 0.000 0.283 147 T C 0.562 175.307 174.700 0.075 0.000 1.013 147 T CA -0.402 61.712 62.100 0.024 0.000 0.938 147 T CB 1.398 70.276 68.868 0.017 0.000 1.298 147 T HN -0.049 nan 8.240 nan 0.000 0.580 148 Q N -0.939 118.895 119.800 0.056 0.000 2.106 148 Q HA 0.204 4.544 4.340 -0.000 0.000 0.230 148 Q C -0.112 175.941 176.000 0.088 0.000 0.720 148 Q CA 0.256 56.141 55.803 0.136 0.000 0.899 148 Q CB 0.593 29.365 28.738 0.057 0.000 1.232 148 Q HN 0.621 nan 8.270 nan 0.000 0.461 149 M N -0.195 119.099 119.600 -0.510 0.000 2.849 149 M HA 0.472 4.952 4.480 -0.000 0.000 0.299 149 M C -1.978 173.047 176.300 -2.126 0.000 1.223 149 M CA -2.203 52.597 55.300 -0.834 0.000 0.856 149 M CB -0.981 31.423 32.600 -0.326 0.000 1.680 149 M HN -0.352 nan 8.290 nan 0.000 0.506 150 P HA -0.163 nan 4.420 nan 0.000 0.228 150 P C 1.038 178.119 177.300 -0.366 0.000 1.143 150 P CA 1.299 64.164 63.100 -0.391 0.000 0.771 150 P CB -0.152 31.528 31.700 -0.034 0.000 0.764 151 E N -0.923 118.945 120.200 -0.553 0.000 2.107 151 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 151 E C 1.624 178.148 176.600 -0.126 0.000 0.982 151 E CA 0.867 57.112 56.400 -0.258 0.000 0.809 151 E CB -0.266 29.306 29.700 -0.213 0.000 0.756 151 E HN 0.311 nan 8.360 nan 0.000 0.459 152 Y N 0.129 120.450 120.300 0.035 0.000 2.040 152 Y HA -0.199 4.351 4.550 0.000 0.000 0.275 152 Y C 2.221 178.162 175.900 0.068 0.000 1.171 152 Y CA 1.166 59.297 58.100 0.052 0.000 1.123 152 Y CB -1.185 37.296 38.460 0.035 0.000 0.963 152 Y HN -0.106 nan 8.280 nan 0.000 0.493 153 R N 0.488 121.312 120.500 0.540 0.000 2.148 153 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 153 R C 2.182 178.581 176.300 0.165 0.000 1.088 153 R CA 1.217 57.489 56.100 0.287 0.000 0.985 153 R CB -0.452 29.999 30.300 0.252 0.000 0.880 153 R HN 0.430 nan 8.270 nan 0.000 0.451 154 K N 0.503 120.978 120.400 0.124 0.000 2.002 154 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 154 K C 1.784 178.450 176.600 0.111 0.000 1.048 154 K CA 1.686 58.021 56.287 0.080 0.000 0.930 154 K CB -0.011 32.507 32.500 0.031 0.000 0.714 154 K HN -0.060 nan 8.250 nan 0.000 0.438 155 K N -0.023 120.453 120.400 0.127 0.000 2.057 155 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 155 K C 2.089 178.806 176.600 0.194 0.000 1.050 155 K CA 1.169 57.559 56.287 0.172 0.000 0.935 155 K CB -0.120 32.469 32.500 0.149 0.000 0.715 155 K HN 0.110 nan 8.250 nan 0.000 0.439 156 L N 0.439 121.766 121.223 0.173 0.000 2.005 156 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 156 L C 2.397 179.336 176.870 0.114 0.000 1.072 156 L CA 1.256 56.181 54.840 0.142 0.000 0.744 156 L CB -0.126 42.045 42.059 0.186 0.000 0.895 156 L HN 0.322 nan 8.230 nan 0.000 0.433 157 M N -0.951 118.715 119.600 0.110 0.000 2.435 157 M HA -0.271 4.209 4.480 -0.000 0.000 0.262 157 M C 0.980 177.314 176.300 0.057 0.000 1.065 157 M CA 1.873 57.216 55.300 0.072 0.000 1.076 157 M CB -0.196 32.431 32.600 0.045 0.000 1.403 157 M HN 0.321 nan 8.290 nan 0.000 0.454 158 D N -1.627 118.817 120.400 0.072 0.000 2.431 158 D HA 0.091 4.731 4.640 -0.000 0.000 0.227 158 D C 1.446 177.678 176.300 -0.112 0.000 1.030 158 D CA 0.458 54.490 54.000 0.054 0.000 0.897 158 D CB 0.256 41.144 40.800 0.147 0.000 1.058 158 D HN 0.358 nan 8.370 nan 0.000 0.500 159 G N 0.493 109.213 108.800 -0.132 0.000 3.186 159 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 159 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 159 G C 0.830 175.548 174.900 -0.304 0.000 1.222 159 G CA 0.420 45.151 45.100 -0.614 0.000 0.921 159 G HN 0.301 nan 8.290 nan 0.000 0.504 160 L N -3.253 117.895 121.223 -0.126 0.000 3.327 160 L HA 0.363 4.703 4.340 -0.000 0.000 0.299 160 L C 1.453 178.333 176.870 0.018 0.000 1.201 160 L CA 0.939 55.802 54.840 0.038 0.000 1.059 160 L CB 0.009 42.182 42.059 0.190 0.000 1.488 160 L HN -0.041 nan 8.230 nan 0.000 0.609 161 T N -4.055 110.480 114.554 -0.032 0.000 3.122 161 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 161 T C 1.155 175.833 174.700 -0.036 0.000 1.067 161 T CA 0.412 62.501 62.100 -0.019 0.000 0.966 161 T CB -0.660 68.208 68.868 0.000 0.000 1.002 161 T HN 0.413 nan 8.240 nan 0.000 0.542 162 N N 0.653 119.297 118.700 -0.093 0.000 2.392 162 N HA 0.030 4.770 4.740 -0.000 0.000 0.177 162 N C 0.931 176.451 175.510 0.017 0.000 1.066 162 N CA 0.475 53.482 53.050 -0.071 0.000 0.895 162 N CB 0.288 38.632 38.487 -0.240 0.000 0.988 162 N HN 0.456 nan 8.380 nan 0.000 0.457 163 Q N -0.604 119.212 119.800 0.028 0.000 2.360 163 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 163 Q C 0.941 176.893 176.000 -0.079 0.000 0.915 163 Q CA 0.202 56.040 55.803 0.058 0.000 0.943 163 Q CB -0.031 28.781 28.738 0.123 0.000 1.064 163 Q HN 0.220 nan 8.270 nan 0.000 0.511 164 C N 0.850 120.118 119.300 -0.054 0.000 2.480 164 C HA 0.271 4.731 4.460 -0.000 0.000 0.317 164 C C 0.624 175.598 174.990 -0.027 0.000 1.300 164 C CA -0.709 58.267 59.018 -0.070 0.000 1.706 164 C CB -1.394 26.317 27.740 -0.049 0.000 1.840 164 C HN 0.188 nan 8.230 nan 0.000 0.596 165 K N 0.896 121.301 120.400 0.008 0.000 2.281 165 K HA 0.446 4.766 4.320 -0.000 0.000 0.272 165 K C 0.810 177.441 176.600 0.052 0.000 1.048 165 K CA -0.264 56.046 56.287 0.038 0.000 0.898 165 K CB 0.180 32.720 32.500 0.068 0.000 1.128 165 K HN 0.322 nan 8.250 nan 0.000 0.460 166 M N 2.375 121.997 119.600 0.036 0.000 2.862 166 M HA -0.357 4.123 4.480 -0.000 0.000 0.169 166 M C 0.193 176.525 176.300 0.053 0.000 0.663 166 M CA 1.399 56.726 55.300 0.045 0.000 0.641 166 M CB -1.690 30.945 32.600 0.059 0.000 2.326 166 M HN 0.567 nan 8.290 nan 0.000 0.289 167 I N -1.411 119.182 120.570 0.038 0.000 4.530 167 I HA 0.142 4.312 4.170 -0.000 0.000 0.318 167 I C 0.396 176.452 176.117 -0.102 0.000 1.257 167 I CA -0.005 61.310 61.300 0.025 0.000 1.301 167 I CB 0.148 38.222 38.000 0.124 0.000 1.297 167 I HN 0.248 nan 8.210 nan 0.000 0.451 168 N N 3.690 122.317 118.700 -0.122 0.000 2.650 168 N HA -0.171 4.569 4.740 -0.000 0.000 0.272 168 N C -0.857 174.496 175.510 -0.261 0.000 1.058 168 N CA 0.837 53.796 53.050 -0.151 0.000 0.765 168 N CB -1.235 37.203 38.487 -0.082 0.000 0.902 168 N HN 0.603 nan 8.380 nan 0.000 0.551 169 E N 0.654 120.574 120.200 -0.467 0.000 2.246 169 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 169 E C 0.443 176.674 176.600 -0.616 0.000 0.880 169 E CA -0.774 55.218 56.400 -0.681 0.000 0.762 169 E CB 1.644 30.582 29.700 -1.270 0.000 1.180 169 E HN 0.188 nan 8.360 nan 0.000 0.416 170 Q N 1.577 121.164 119.800 -0.355 0.000 2.286 170 Q HA 0.349 4.689 4.340 -0.000 0.000 0.169 170 Q C 0.326 176.304 176.000 -0.035 0.000 1.082 170 Q CA -0.524 55.202 55.803 -0.129 0.000 1.101 170 Q CB -0.157 28.567 28.738 -0.024 0.000 1.877 170 Q HN 0.580 nan 8.270 nan 0.000 0.561 171 F N -0.635 119.290 119.950 -0.042 0.000 2.377 171 F HA 0.387 4.914 4.527 -0.000 0.000 0.328 171 F C 0.801 176.624 175.800 0.039 0.000 1.094 171 F CA -0.352 57.675 58.000 0.046 0.000 1.093 171 F CB 1.404 40.441 39.000 0.061 0.000 1.214 171 F HN 0.576 nan 8.300 nan 0.000 0.518 172 E N 2.881 122.418 120.200 -1.104 0.000 2.694 172 E HA 0.328 4.678 4.350 -0.000 0.000 0.224 172 E C -2.149 173.922 176.600 -0.882 0.000 1.068 172 E CA -0.341 55.494 56.400 -0.942 0.000 1.043 172 E CB -0.053 29.386 29.700 -0.434 0.000 2.367 172 E HN 0.584 nan 8.360 nan 0.000 0.565 173 P HA -0.003 nan 4.420 nan 0.000 0.280 173 P C 0.508 177.776 177.300 -0.053 0.000 1.278 173 P CA 0.290 63.294 63.100 -0.160 0.000 0.787 173 P CB 0.679 32.382 31.700 0.005 0.000 1.163 174 L N -0.518 120.735 121.223 0.051 0.000 2.208 174 L HA 0.125 4.465 4.340 -0.000 0.000 0.196 174 L C 1.568 178.527 176.870 0.149 0.000 1.130 174 L CA 0.296 55.209 54.840 0.121 0.000 0.791 174 L CB -1.194 40.905 42.059 0.065 0.000 0.969 174 L HN 0.117 nan 8.230 nan 0.000 0.468 175 V N 2.442 122.405 119.914 0.081 0.000 2.694 175 V HA -0.015 4.105 4.120 -0.000 0.000 0.306 175 V C -1.082 175.040 176.094 0.048 0.000 1.054 175 V CA -0.808 61.516 62.300 0.039 0.000 1.161 175 V CB 0.947 32.765 31.823 -0.008 0.000 0.916 175 V HN 0.112 nan 8.190 nan 0.000 0.490 176 P HA -0.054 nan 4.420 nan 0.000 0.205 176 P C 0.515 177.746 177.300 -0.114 0.000 1.181 176 P CA 1.306 64.375 63.100 -0.051 0.000 0.933 176 P CB 0.286 31.895 31.700 -0.151 0.000 0.775 177 E N -4.276 115.778 120.200 -0.243 0.000 3.240 177 E HA 0.432 4.782 4.350 -0.000 0.000 0.103 177 E C -0.152 176.304 176.600 -0.240 0.000 1.246 177 E CA 0.201 56.439 56.400 -0.270 0.000 0.790 177 E CB 0.679 30.183 29.700 -0.328 0.000 2.027 177 E HN 0.214 nan 8.360 nan 0.000 0.511 178 G N 0.988 109.657 108.800 -0.217 0.000 2.173 178 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.142 178 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.142 178 G C -0.088 174.734 174.900 -0.130 0.000 1.019 178 G CA 0.127 45.141 45.100 -0.145 0.000 0.699 178 G HN 0.260 nan 8.290 nan 0.000 0.495 179 R N -0.287 120.120 120.500 -0.156 0.000 2.965 179 R HA -0.235 4.105 4.340 -0.000 0.000 0.245 179 R C 0.689 176.870 176.300 -0.198 0.000 0.861 179 R CA 1.681 57.677 56.100 -0.173 0.000 0.614 179 R CB -1.091 29.160 30.300 -0.082 0.000 1.229 179 R HN 0.716 nan 8.270 nan 0.000 0.503 180 D N -1.162 119.061 120.400 -0.295 0.000 1.979 180 D HA 0.001 4.641 4.640 -0.000 0.000 0.399 180 D C 1.075 177.190 176.300 -0.309 0.000 1.016 180 D CA 0.110 53.963 54.000 -0.246 0.000 0.928 180 D CB -0.055 40.648 40.800 -0.162 0.000 1.739 180 D HN 0.191 nan 8.370 nan 0.000 0.537 181 I N 0.546 120.853 120.570 -0.439 0.000 2.493 181 I HA 0.093 4.263 4.170 -0.000 0.000 0.254 181 I C 1.013 176.953 176.117 -0.296 0.000 1.160 181 I CA 1.132 62.239 61.300 -0.321 0.000 1.445 181 I CB -0.466 37.404 38.000 -0.215 0.000 1.086 181 I HN 0.314 nan 8.210 nan 0.000 0.433 182 F N -2.881 116.807 119.950 -0.437 0.000 3.321 182 F HA 0.286 4.812 4.527 -0.000 0.000 0.360 182 F C 0.122 175.469 175.800 -0.755 0.000 1.243 182 F CA -1.119 56.300 58.000 -0.968 0.000 0.837 182 F CB -1.461 36.656 39.000 -1.473 0.000 1.732 182 F HN -0.142 nan 8.300 nan 0.000 0.482 183 D N 1.214 121.181 120.400 -0.722 0.000 2.332 183 D HA 0.135 4.775 4.640 -0.000 0.000 0.244 183 D C 1.707 177.941 176.300 -0.110 0.000 1.136 183 D CA 0.598 54.384 54.000 -0.356 0.000 0.884 183 D CB 0.471 41.044 40.800 -0.379 0.000 0.906 183 D HN 0.348 nan 8.370 nan 0.000 0.520 184 V N -0.519 119.339 119.914 -0.092 0.000 3.431 184 V HA -0.026 4.094 4.120 -0.000 0.000 0.253 184 V C 1.378 177.624 176.094 0.253 0.000 1.184 184 V CA 0.044 62.385 62.300 0.067 0.000 1.104 184 V CB -0.219 31.637 31.823 0.055 0.000 0.799 184 V HN 0.308 nan 8.190 nan 0.000 0.462 185 W N 1.678 122.999 121.300 0.034 0.000 2.331 185 W HA -0.098 4.562 4.660 0.000 0.000 0.291 185 W C 2.401 179.017 176.519 0.161 0.000 1.214 185 W CA 1.142 58.431 57.345 -0.094 0.000 1.228 185 W CB -1.628 27.558 29.460 -0.456 0.000 1.135 185 W HN 0.341 nan 8.180 nan 0.000 0.537 186 G N 0.356 109.459 108.800 0.505 0.000 2.491 186 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 186 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 186 G C 1.397 176.499 174.900 0.336 0.000 1.180 186 G CA 1.354 46.754 45.100 0.500 0.000 0.774 186 G HN 0.360 nan 8.290 nan 0.000 0.562 187 N N 0.382 119.226 118.700 0.240 0.000 2.635 187 N HA -0.044 4.696 4.740 -0.000 0.000 0.191 187 N C 0.163 175.774 175.510 0.169 0.000 1.155 187 N CA 0.138 53.291 53.050 0.172 0.000 0.927 187 N CB 0.084 38.645 38.487 0.123 0.000 0.976 187 N HN 0.199 nan 8.380 nan 0.000 0.448 188 D N -0.276 120.255 120.400 0.219 0.000 2.380 188 D HA -0.005 4.635 4.640 -0.000 0.000 0.230 188 D C 0.752 177.163 176.300 0.185 0.000 1.154 188 D CA -0.032 54.081 54.000 0.188 0.000 0.859 188 D CB 1.062 41.972 40.800 0.185 0.000 1.045 188 D HN 0.089 nan 8.370 nan 0.000 0.495 189 S N 4.182 119.964 115.700 0.136 0.000 2.400 189 S HA -0.235 4.235 4.470 -0.000 0.000 0.234 189 S C 1.350 176.037 174.600 0.144 0.000 1.049 189 S CA 1.507 59.784 58.200 0.127 0.000 1.039 189 S CB 0.045 63.312 63.200 0.111 0.000 0.856 189 S HN 0.538 nan 8.310 nan 0.000 0.465 190 N N -0.723 118.074 118.700 0.163 0.000 2.368 190 N HA 0.046 4.786 4.740 -0.000 0.000 0.176 190 N C 1.399 177.002 175.510 0.154 0.000 1.021 190 N CA 0.929 54.081 53.050 0.170 0.000 0.888 190 N CB -0.628 37.967 38.487 0.179 0.000 0.995 190 N HN 0.654 nan 8.380 nan 0.000 0.437 191 Y N 2.531 122.847 120.300 0.026 0.000 2.070 191 Y HA -0.295 4.255 4.550 0.000 0.000 0.279 191 Y C 2.725 178.575 175.900 -0.083 0.000 1.134 191 Y CA 2.664 60.749 58.100 -0.024 0.000 1.113 191 Y CB -0.629 37.818 38.460 -0.021 0.000 0.981 191 Y HN 0.149 nan 8.280 nan 0.000 0.487 192 T N -1.254 113.223 114.554 -0.129 0.000 2.653 192 T HA -0.326 4.024 4.350 -0.000 0.000 0.268 192 T C 1.752 176.260 174.700 -0.320 0.000 1.035 192 T CA 2.158 64.051 62.100 -0.345 0.000 1.154 192 T CB -0.650 68.149 68.868 -0.116 0.000 0.862 192 T HN 0.379 nan 8.240 nan 0.000 0.441 193 K N 0.641 120.988 120.400 -0.089 0.000 2.152 193 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 193 K C 2.305 178.936 176.600 0.050 0.000 1.048 193 K CA 1.673 58.008 56.287 0.081 0.000 0.933 193 K CB -0.436 32.206 32.500 0.238 0.000 0.721 193 K HN 0.488 nan 8.250 nan 0.000 0.447 194 I N 0.398 120.934 120.570 -0.057 0.000 2.193 194 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 194 I C 2.419 178.396 176.117 -0.234 0.000 1.084 194 I CA 0.962 62.227 61.300 -0.057 0.000 1.365 194 I CB -0.526 37.475 38.000 0.001 0.000 1.064 194 I HN 0.020 nan 8.210 nan 0.000 0.410 195 V N 0.266 119.920 119.914 -0.432 0.000 2.343 195 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 195 V C 2.595 178.483 176.094 -0.342 0.000 1.051 195 V CA 1.756 63.828 62.300 -0.379 0.000 1.036 195 V CB -1.216 30.284 31.823 -0.537 0.000 0.654 195 V HN 0.331 nan 8.190 nan 0.000 0.451 196 A N 0.761 123.271 122.820 -0.516 0.000 1.908 196 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 196 A C 2.539 179.675 177.584 -0.747 0.000 1.181 196 A CA 2.841 54.352 52.037 -0.877 0.000 0.627 196 A CB -1.227 16.841 19.000 -1.554 0.000 0.818 196 A HN 1.102 nan 8.150 nan 0.000 0.445 197 A N -0.826 121.857 122.820 -0.229 0.000 1.898 197 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 197 A C 2.207 179.711 177.584 -0.135 0.000 1.181 197 A CA 1.580 53.632 52.037 0.025 0.000 0.620 197 A CB -0.856 18.114 19.000 -0.050 0.000 0.819 197 A HN 0.385 nan 8.150 nan 0.000 0.442 198 V N 0.373 120.185 119.914 -0.170 0.000 2.407 198 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 198 V C 2.249 178.475 176.094 0.220 0.000 1.055 198 V CA 2.552 64.845 62.300 -0.013 0.000 1.049 198 V CB -0.730 31.154 31.823 0.102 0.000 0.662 198 V HN 0.709 nan 8.190 nan 0.000 0.455 199 D N -0.583 119.879 120.400 0.103 0.000 2.085 199 D HA -0.208 4.432 4.640 -0.000 0.000 0.199 199 D C 2.198 178.641 176.300 0.238 0.000 0.981 199 D CA 1.568 55.693 54.000 0.208 0.000 0.834 199 D CB -0.187 40.705 40.800 0.153 0.000 0.992 199 D HN 0.317 nan 8.370 nan 0.000 0.457 200 M N -0.696 118.883 119.600 -0.035 0.000 2.255 200 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 200 M C 1.561 178.103 176.300 0.403 0.000 1.071 200 M CA 1.354 56.755 55.300 0.169 0.000 1.074 200 M CB -0.179 32.427 32.600 0.010 0.000 1.384 200 M HN 0.218 nan 8.290 nan 0.000 0.415 201 F N 0.005 120.048 119.950 0.155 0.000 2.123 201 F HA 0.019 4.545 4.527 -0.000 0.000 0.289 201 F C 1.386 177.274 175.800 0.147 0.000 1.099 201 F CA 1.458 59.543 58.000 0.143 0.000 1.234 201 F CB -0.587 38.254 39.000 -0.266 0.000 1.034 201 F HN 0.053 nan 8.300 nan 0.000 0.479 202 F N -0.246 119.922 119.950 0.364 0.000 2.365 202 F HA -0.132 4.395 4.527 0.000 0.000 0.300 202 F C 2.446 178.322 175.800 0.126 0.000 1.090 202 F CA 1.276 59.396 58.000 0.199 0.000 1.408 202 F CB -0.641 38.518 39.000 0.264 0.000 1.060 202 F HN 0.207 nan 8.300 nan 0.000 0.534 203 H N 0.192 119.405 119.070 0.238 0.000 2.387 203 H HA -0.220 4.336 4.556 -0.000 0.000 0.299 203 H C 2.087 177.390 175.328 -0.042 0.000 1.090 203 H CA 2.098 58.223 56.048 0.128 0.000 1.332 203 H CB -0.070 29.795 29.762 0.172 0.000 1.386 203 H HN 0.243 nan 8.280 nan 0.000 0.516 204 M N -0.443 118.996 119.600 -0.267 0.000 2.160 204 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 204 M C 0.091 175.953 176.300 -0.730 0.000 1.073 204 M CA 1.454 56.336 55.300 -0.696 0.000 1.142 204 M CB -0.121 31.843 32.600 -1.059 0.000 1.358 204 M HN 0.126 nan 8.290 nan 0.000 0.422 205 F N 1.315 120.982 119.950 -0.472 0.000 2.640 205 F HA 0.316 4.843 4.527 -0.000 0.000 0.331 205 F C 0.986 176.757 175.800 -0.047 0.000 1.200 205 F CA -0.466 57.355 58.000 -0.299 0.000 1.278 205 F CB -0.442 38.300 39.000 -0.430 0.000 1.571 205 F HN 0.118 nan 8.300 nan 0.000 0.576 206 K N 0.384 120.789 120.400 0.009 0.000 2.211 206 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 206 K C 1.492 178.159 176.600 0.112 0.000 1.047 206 K CA 1.180 57.504 56.287 0.062 0.000 0.935 206 K CB -0.011 32.464 32.500 -0.041 0.000 0.728 206 K HN 0.383 nan 8.250 nan 0.000 0.452 207 K N 0.201 120.666 120.400 0.108 0.000 2.404 207 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 207 K C 0.346 177.026 176.600 0.135 0.000 1.023 207 K CA -0.116 56.226 56.287 0.091 0.000 1.094 207 K CB 0.096 32.622 32.500 0.043 0.000 0.841 207 K HN 0.241 nan 8.250 nan 0.000 0.523 208 H N 2.155 121.316 119.070 0.151 0.000 2.852 208 H HA -0.066 4.490 4.556 -0.000 0.000 0.362 208 H C 0.794 176.156 175.328 0.056 0.000 1.122 208 H CA 1.038 57.190 56.048 0.173 0.000 1.419 208 H CB 0.993 30.999 29.762 0.406 0.000 1.401 208 H HN 0.263 nan 8.280 nan 0.000 0.609 209 E N 2.063 122.143 120.200 -0.199 0.000 2.058 209 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 209 E C 1.805 178.391 176.600 -0.024 0.000 0.997 209 E CA 1.562 57.910 56.400 -0.087 0.000 0.801 209 E CB -0.288 29.323 29.700 -0.149 0.000 0.746 209 E HN 0.369 nan 8.360 nan 0.000 0.450 210 C N 1.067 120.439 119.300 0.121 0.000 2.573 210 C HA 0.399 4.859 4.460 -0.000 0.000 0.273 210 C C 2.445 176.777 174.990 -1.097 0.000 1.346 210 C CA -0.032 58.687 59.018 -0.498 0.000 1.702 210 C CB -1.359 26.043 27.740 -0.562 0.000 1.751 210 C HN 0.556 nan 8.230 nan 0.000 0.583 211 A N 1.536 123.936 122.820 -0.700 0.000 2.178 211 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 211 A C 2.206 179.550 177.584 -0.399 0.000 1.157 211 A CA 1.767 53.292 52.037 -0.854 0.000 0.689 211 A CB -0.508 18.449 19.000 -0.071 0.000 0.787 211 A HN 0.707 nan 8.150 nan 0.000 0.465 212 S N -0.853 114.718 115.700 -0.215 0.000 2.493 212 S HA -0.116 4.354 4.470 -0.000 0.000 0.243 212 S C 1.549 176.293 174.600 0.240 0.000 0.991 212 S CA 0.911 59.144 58.200 0.055 0.000 0.957 212 S CB -0.980 62.286 63.200 0.110 0.000 0.756 212 S HN 0.617 nan 8.310 nan 0.000 0.521 213 F N 1.765 121.615 119.950 -0.166 0.000 2.365 213 F HA 0.077 4.604 4.527 0.000 0.000 0.300 213 F C 2.665 178.516 175.800 0.086 0.000 1.090 213 F CA 0.092 58.069 58.000 -0.038 0.000 1.408 213 F CB -0.096 38.837 39.000 -0.111 0.000 1.060 213 F HN 0.158 nan 8.300 nan 0.000 0.534 214 R N -0.305 120.349 120.500 0.257 0.000 2.377 214 R HA -0.194 4.146 4.340 -0.000 0.000 0.207 214 R C 1.686 178.127 176.300 0.235 0.000 1.075 214 R CA 0.552 56.806 56.100 0.257 0.000 1.035 214 R CB -0.721 29.717 30.300 0.231 0.000 0.857 214 R HN 0.449 nan 8.270 nan 0.000 0.475 215 Y N 0.387 120.780 120.300 0.154 0.000 2.114 215 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 215 Y C 2.202 178.177 175.900 0.126 0.000 1.165 215 Y CA 2.039 60.215 58.100 0.127 0.000 1.148 215 Y CB -0.249 38.281 38.460 0.116 0.000 0.972 215 Y HN 0.034 nan 8.280 nan 0.000 0.504 216 G N -2.679 106.361 108.800 0.400 0.000 2.656 216 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.211 216 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.211 216 G C 1.472 176.532 174.900 0.268 0.000 1.137 216 G CA 0.661 45.945 45.100 0.307 0.000 0.802 216 G HN 0.364 nan 8.290 nan 0.000 0.527 217 T N 0.655 115.363 114.554 0.256 0.000 3.113 217 T HA 0.110 4.460 4.350 -0.000 0.000 0.263 217 T C 2.010 176.850 174.700 0.234 0.000 1.143 217 T CA 0.322 62.566 62.100 0.241 0.000 1.090 217 T CB -0.190 68.797 68.868 0.200 0.000 0.922 217 T HN 0.301 nan 8.240 nan 0.000 0.521 218 I N 1.073 121.753 120.570 0.184 0.000 2.406 218 I HA -0.039 4.131 4.170 -0.000 0.000 0.249 218 I C 1.982 178.177 176.117 0.129 0.000 1.122 218 I CA 0.864 62.252 61.300 0.147 0.000 1.431 218 I CB 0.084 38.130 38.000 0.077 0.000 1.087 218 I HN 0.150 nan 8.210 nan 0.000 0.424 219 V N -1.494 118.484 119.914 0.106 0.000 3.488 219 V HA -0.099 4.021 4.120 -0.000 0.000 0.273 219 V C 1.977 178.160 176.094 0.148 0.000 1.209 219 V CA 1.508 63.851 62.300 0.073 0.000 1.179 219 V CB -1.099 30.712 31.823 -0.020 0.000 0.842 219 V HN 0.451 nan 8.190 nan 0.000 0.515 220 S N 0.686 116.538 115.700 0.253 0.000 2.439 220 S HA 0.060 4.530 4.470 -0.000 0.000 0.224 220 S C 1.396 176.074 174.600 0.129 0.000 1.029 220 S CA -0.061 58.323 58.200 0.308 0.000 0.946 220 S CB -0.253 63.145 63.200 0.329 0.000 0.797 220 S HN 0.789 nan 8.310 nan 0.000 0.504 221 R N 0.326 120.837 120.500 0.019 0.000 2.421 221 R HA 0.137 4.477 4.340 -0.000 0.000 0.305 221 R C -0.785 175.326 176.300 -0.315 0.000 1.039 221 R CA 0.161 55.946 56.100 -0.526 0.000 1.003 221 R CB -0.810 29.242 30.300 -0.413 0.000 0.959 221 R HN 0.399 nan 8.270 nan 0.000 0.427 222 F N 1.394 121.162 119.950 -0.303 0.000 3.074 222 F HA -0.304 4.223 4.527 -0.000 0.000 0.287 222 F C 0.384 176.155 175.800 -0.048 0.000 0.932 222 F CA 0.868 58.779 58.000 -0.147 0.000 0.995 222 F CB -0.906 38.024 39.000 -0.117 0.000 0.966 222 F HN 0.596 nan 8.300 nan 0.000 0.721 223 K N 1.479 121.923 120.400 0.073 0.000 2.379 223 K HA 0.139 4.459 4.320 -0.000 0.000 0.284 223 K C 0.609 177.278 176.600 0.116 0.000 1.044 223 K CA 0.438 56.788 56.287 0.104 0.000 0.974 223 K CB 0.446 33.020 32.500 0.124 0.000 0.962 223 K HN 0.314 nan 8.250 nan 0.000 0.474 224 D N 2.022 122.486 120.400 0.106 0.000 3.068 224 D HA -0.146 4.494 4.640 -0.000 0.000 0.218 224 D C -0.882 175.507 176.300 0.149 0.000 1.145 224 D CA 0.865 54.925 54.000 0.100 0.000 0.896 224 D CB -1.772 39.081 40.800 0.088 0.000 1.105 224 D HN 0.520 nan 8.370 nan 0.000 0.423 225 C N 0.062 119.470 119.300 0.180 0.000 2.975 225 C HA 0.725 5.185 4.460 -0.000 0.000 0.234 225 C C 1.996 177.079 174.990 0.155 0.000 1.666 225 C CA -0.209 58.946 59.018 0.227 0.000 1.534 225 C CB -0.387 27.515 27.740 0.269 0.000 2.642 225 C HN 0.510 nan 8.230 nan 0.000 0.516 226 A N 1.144 124.039 122.820 0.125 0.000 1.897 226 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 226 A C 2.305 180.051 177.584 0.271 0.000 1.181 226 A CA 1.839 53.956 52.037 0.134 0.000 0.620 226 A CB -0.438 18.571 19.000 0.015 0.000 0.821 226 A HN 0.687 nan 8.150 nan 0.000 0.443 227 A N -0.409 122.586 122.820 0.291 0.000 1.930 227 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 227 A C 2.111 179.939 177.584 0.408 0.000 1.175 227 A CA 1.316 53.655 52.037 0.504 0.000 0.627 227 A CB -0.534 18.698 19.000 0.387 0.000 0.815 227 A HN 0.456 nan 8.150 nan 0.000 0.443 228 L N -0.784 120.585 121.223 0.243 0.000 2.079 228 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 228 L C 2.634 179.613 176.870 0.182 0.000 1.081 228 L CA 1.969 56.919 54.840 0.184 0.000 0.752 228 L CB -0.590 41.505 42.059 0.060 0.000 0.896 228 L HN 0.459 nan 8.230 nan 0.000 0.433 229 A N -1.360 121.537 122.820 0.128 0.000 2.095 229 A HA -0.096 4.224 4.320 -0.000 0.000 0.212 229 A C 2.153 179.840 177.584 0.172 0.000 1.162 229 A CA 1.125 53.189 52.037 0.044 0.000 0.753 229 A CB -0.446 18.537 19.000 -0.028 0.000 0.840 229 A HN 0.525 nan 8.150 nan 0.000 0.468 230 T N -3.246 111.498 114.554 0.317 0.000 3.067 230 T HA -0.042 4.308 4.350 -0.000 0.000 0.261 230 T C 1.563 176.530 174.700 0.445 0.000 1.110 230 T CA 1.076 63.374 62.100 0.329 0.000 1.113 230 T CB -0.458 68.570 68.868 0.266 0.000 0.917 230 T HN 0.239 nan 8.240 nan 0.000 0.499 231 F N 2.963 123.189 119.950 0.459 0.000 2.051 231 F HA 0.209 4.736 4.527 -0.000 0.000 0.296 231 F C 2.447 178.388 175.800 0.235 0.000 1.122 231 F CA 1.205 59.507 58.000 0.503 0.000 1.201 231 F CB -1.095 38.168 39.000 0.438 0.000 0.978 231 F HN 0.231 nan 8.300 nan 0.000 0.472 232 G N -1.537 107.213 108.800 -0.085 0.000 2.485 232 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.221 232 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.221 232 G C 1.516 176.350 174.900 -0.109 0.000 1.115 232 G CA 1.380 46.334 45.100 -0.244 0.000 0.751 232 G HN 0.603 nan 8.290 nan 0.000 0.567 233 H N -0.367 118.649 119.070 -0.091 0.000 2.384 233 H HA 0.148 4.704 4.556 0.000 0.000 0.300 233 H C 2.298 177.548 175.328 -0.130 0.000 1.057 233 H CA 0.911 56.902 56.048 -0.095 0.000 1.370 233 H CB -0.325 29.400 29.762 -0.063 0.000 1.417 233 H HN 0.144 nan 8.280 nan 0.000 0.527 234 L N 0.441 121.516 121.223 -0.247 0.000 1.990 234 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 234 L C 2.411 179.105 176.870 -0.292 0.000 1.072 234 L CA 1.984 56.618 54.840 -0.344 0.000 0.755 234 L CB -1.275 40.677 42.059 -0.178 0.000 0.889 234 L HN 0.518 nan 8.230 nan 0.000 0.432 235 C N -0.332 118.846 119.300 -0.202 0.000 2.367 235 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 235 C C 2.740 177.616 174.990 -0.191 0.000 1.195 235 C CA 1.037 59.945 59.018 -0.183 0.000 1.756 235 C CB -1.061 26.514 27.740 -0.276 0.000 2.046 235 C HN 0.484 nan 8.230 nan 0.000 0.453 236 K N 0.193 120.472 120.400 -0.201 0.000 2.152 236 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 236 K C 1.736 178.211 176.600 -0.207 0.000 1.048 236 K CA 1.149 57.336 56.287 -0.166 0.000 0.933 236 K CB -0.449 31.983 32.500 -0.113 0.000 0.721 236 K HN 0.529 nan 8.250 nan 0.000 0.447 237 I N 1.074 121.447 120.570 -0.328 0.000 3.427 237 I HA -0.109 4.061 4.170 -0.000 0.000 0.288 237 I C 1.302 177.225 176.117 -0.322 0.000 1.249 237 I CA 1.010 62.093 61.300 -0.361 0.000 1.421 237 I CB -0.047 37.597 38.000 -0.593 0.000 1.086 237 I HN 0.132 nan 8.210 nan 0.000 0.448 238 T N -3.374 110.989 114.554 -0.319 0.000 3.105 238 T HA 0.222 4.572 4.350 -0.000 0.000 0.253 238 T C 1.606 176.200 174.700 -0.177 0.000 1.047 238 T CA 0.441 62.363 62.100 -0.298 0.000 0.944 238 T CB 0.362 69.004 68.868 -0.376 0.000 1.016 238 T HN 0.387 nan 8.240 nan 0.000 0.544 239 G N 2.071 110.780 108.800 -0.150 0.000 2.317 239 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.265 239 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.265 239 G C 0.311 175.174 174.900 -0.062 0.000 0.983 239 G CA 1.087 46.129 45.100 -0.097 0.000 0.641 239 G HN 0.615 nan 8.290 nan 0.000 0.556 240 M N 1.193 120.763 119.600 -0.050 0.000 2.219 240 M HA 0.326 4.806 4.480 -0.000 0.000 0.307 240 M C 1.433 177.744 176.300 0.019 0.000 1.116 240 M CA 0.667 55.976 55.300 0.015 0.000 1.181 240 M CB 0.471 33.119 32.600 0.081 0.000 1.410 240 M HN 0.488 nan 8.290 nan 0.000 0.454 241 S N -0.468 115.266 115.700 0.057 0.000 2.601 241 S HA 0.140 4.610 4.470 -0.000 0.000 0.271 241 S C 1.171 175.825 174.600 0.090 0.000 1.305 241 S CA -0.228 58.002 58.200 0.050 0.000 1.022 241 S CB 1.323 64.560 63.200 0.061 0.000 0.940 241 S HN 0.881 nan 8.310 nan 0.000 0.525 242 T N 0.129 114.721 114.554 0.063 0.000 2.699 242 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 242 T C 1.511 176.393 174.700 0.303 0.000 1.036 242 T CA 1.750 63.930 62.100 0.133 0.000 1.147 242 T CB -0.899 68.032 68.868 0.104 0.000 0.862 242 T HN 0.816 nan 8.240 nan 0.000 0.446 243 E N 1.250 121.575 120.200 0.207 0.000 2.107 243 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 243 E C 1.873 178.587 176.600 0.189 0.000 0.982 243 E CA 1.274 57.787 56.400 0.188 0.000 0.809 243 E CB -0.504 29.271 29.700 0.124 0.000 0.756 243 E HN 0.567 nan 8.360 nan 0.000 0.459 244 D N 1.339 121.851 120.400 0.186 0.000 2.149 244 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 244 D C 2.258 178.754 176.300 0.327 0.000 0.972 244 D CA 0.674 54.802 54.000 0.213 0.000 0.835 244 D CB -0.079 40.836 40.800 0.191 0.000 0.966 244 D HN 0.022 nan 8.370 nan 0.000 0.476 245 V N 1.284 121.406 119.914 0.346 0.000 2.332 245 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 245 V C 2.478 178.876 176.094 0.507 0.000 1.055 245 V CA 1.931 64.507 62.300 0.459 0.000 1.038 245 V CB -0.746 31.367 31.823 0.483 0.000 0.651 245 V HN 0.235 nan 8.190 nan 0.000 0.450 246 T N -0.024 114.790 114.554 0.434 0.000 2.788 246 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 246 T C 1.961 176.770 174.700 0.182 0.000 1.044 246 T CA 2.070 64.357 62.100 0.313 0.000 1.139 246 T CB -0.458 68.544 68.868 0.222 0.000 0.867 246 T HN 0.802 nan 8.240 nan 0.000 0.454 247 T N -1.691 112.946 114.554 0.139 0.000 2.951 247 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 247 T C 1.546 176.185 174.700 -0.102 0.000 1.073 247 T CA 0.426 62.523 62.100 -0.007 0.000 1.134 247 T CB -0.695 68.140 68.868 -0.055 0.000 0.884 247 T HN 0.526 nan 8.240 nan 0.000 0.479 248 W N 1.451 122.698 121.300 -0.087 0.000 2.961 248 W HA 0.413 5.073 4.660 0.000 0.000 0.240 248 W C 0.217 176.699 176.519 -0.062 0.000 1.305 248 W CA -0.809 56.409 57.345 -0.211 0.000 1.465 248 W CB -0.353 28.647 29.460 -0.767 0.000 1.135 248 W HN 0.222 nan 8.180 nan 0.000 0.688 249 I N 1.705 122.304 120.570 0.048 0.000 2.517 249 I HA -0.085 4.085 4.170 -0.000 0.000 0.285 249 I C 0.626 176.614 176.117 -0.214 0.000 1.106 249 I CA 0.632 61.735 61.300 -0.328 0.000 1.402 249 I CB 0.474 38.288 38.000 -0.309 0.000 1.399 249 I HN -0.144 nan 8.210 nan 0.000 0.535 250 L N 6.514 127.588 121.223 -0.247 0.000 3.267 250 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 250 L C -0.814 175.999 176.870 -0.096 0.000 1.260 250 L CA -0.123 54.654 54.840 -0.104 0.000 1.034 250 L CB -0.305 41.761 42.059 0.011 0.000 1.413 250 L HN 0.620 nan 8.230 nan 0.000 0.594 251 N N -0.788 117.821 118.700 -0.152 0.000 2.397 251 N HA 0.315 5.055 4.740 -0.000 0.000 0.291 251 N C 0.467 175.926 175.510 -0.085 0.000 1.065 251 N CA -0.851 52.143 53.050 -0.093 0.000 0.884 251 N CB 1.520 39.954 38.487 -0.088 0.000 1.551 251 N HN -0.204 nan 8.380 nan 0.000 0.487 252 R N 1.515 121.985 120.500 -0.049 0.000 2.162 252 R HA -0.194 4.146 4.340 -0.000 0.000 0.245 252 R C 1.183 177.459 176.300 -0.040 0.000 1.129 252 R CA 1.823 57.899 56.100 -0.040 0.000 0.940 252 R CB -0.281 30.005 30.300 -0.024 0.000 0.875 252 R HN 0.778 nan 8.270 nan 0.000 0.437 253 E N 0.245 120.426 120.200 -0.033 0.000 2.482 253 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 253 E C 1.926 178.522 176.600 -0.006 0.000 1.047 253 E CA 0.485 56.874 56.400 -0.019 0.000 0.869 253 E CB -0.317 29.374 29.700 -0.016 0.000 0.836 253 E HN 0.169 nan 8.360 nan 0.000 0.520 254 V N 1.208 121.098 119.914 -0.040 0.000 2.599 254 V HA 0.021 4.141 4.120 -0.000 0.000 0.245 254 V C 2.434 178.513 176.094 -0.024 0.000 1.046 254 V CA 1.333 63.617 62.300 -0.027 0.000 1.065 254 V CB -0.371 31.313 31.823 -0.232 0.000 0.703 254 V HN 0.376 nan 8.190 nan 0.000 0.464 255 A N -0.307 122.466 122.820 -0.078 0.000 1.929 255 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 255 A C 1.967 179.523 177.584 -0.048 0.000 1.176 255 A CA 1.672 53.668 52.037 -0.068 0.000 0.628 255 A CB -0.482 18.474 19.000 -0.073 0.000 0.816 255 A HN 0.479 nan 8.150 nan 0.000 0.444 256 D N -0.033 120.347 120.400 -0.035 0.000 2.144 256 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 256 D C 1.946 178.228 176.300 -0.029 0.000 0.984 256 D CA 1.446 55.431 54.000 -0.025 0.000 0.834 256 D CB -0.197 40.592 40.800 -0.017 0.000 0.955 256 D HN 0.667 nan 8.370 nan 0.000 0.465 257 E N -0.278 119.906 120.200 -0.027 0.000 2.076 257 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 257 E C 1.944 178.460 176.600 -0.139 0.000 0.979 257 E CA 0.406 56.777 56.400 -0.048 0.000 0.807 257 E CB -0.074 29.639 29.700 0.022 0.000 0.761 257 E HN 0.088 nan 8.360 nan 0.000 0.454 258 M N 1.114 120.614 119.600 -0.166 0.000 2.108 258 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 258 M C 2.122 178.322 176.300 -0.167 0.000 1.066 258 M CA 1.356 56.487 55.300 -0.281 0.000 1.107 258 M CB -0.281 32.203 32.600 -0.193 0.000 1.356 258 M HN -0.056 nan 8.290 nan 0.000 0.406 259 V N 0.365 120.226 119.914 -0.088 0.000 2.295 259 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 259 V C 2.493 178.581 176.094 -0.011 0.000 1.049 259 V CA 2.299 64.574 62.300 -0.043 0.000 1.024 259 V CB -0.982 30.825 31.823 -0.027 0.000 0.648 259 V HN 0.696 nan 8.190 nan 0.000 0.447 260 Q N -0.684 119.112 119.800 -0.006 0.000 2.096 260 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 260 Q C 2.231 178.287 176.000 0.092 0.000 0.982 260 Q CA 2.144 57.984 55.803 0.061 0.000 0.850 260 Q CB -0.156 28.587 28.738 0.010 0.000 0.901 260 Q HN 0.584 nan 8.270 nan 0.000 0.422 261 M N -0.352 119.239 119.600 -0.016 0.000 2.077 261 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 261 M C 1.866 178.310 176.300 0.239 0.000 1.070 261 M CA 1.219 56.556 55.300 0.061 0.000 1.125 261 M CB -0.003 32.551 32.600 -0.077 0.000 1.339 261 M HN 0.265 nan 8.290 nan 0.000 0.409 262 M N 0.373 120.025 119.600 0.086 0.000 2.659 262 M HA 0.105 4.585 4.480 -0.000 0.000 0.243 262 M C 0.291 176.659 176.300 0.112 0.000 1.111 262 M CA 0.131 55.488 55.300 0.095 0.000 1.070 262 M CB -1.543 31.062 32.600 0.009 0.000 1.525 262 M HN 0.206 nan 8.290 nan 0.000 0.517 263 L N 3.908 125.202 121.223 0.117 0.000 2.653 263 L HA -0.021 4.319 4.340 -0.000 0.000 0.288 263 L C -1.807 175.094 176.870 0.051 0.000 1.243 263 L CA -0.262 54.587 54.840 0.015 0.000 0.906 263 L CB 0.128 42.076 42.059 -0.186 0.000 1.154 263 L HN 0.029 nan 8.230 nan 0.000 0.498 264 P HA 0.226 nan 4.420 nan 0.000 0.282 264 P C 0.010 177.344 177.300 0.057 0.000 1.287 264 P CA 0.226 63.354 63.100 0.046 0.000 0.792 264 P CB 0.626 32.341 31.700 0.025 0.000 1.163 265 G N 0.554 109.390 108.800 0.060 0.000 2.338 265 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.296 265 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.296 265 G C 0.502 175.500 174.900 0.164 0.000 1.040 265 G CA 0.073 45.212 45.100 0.064 0.000 1.004 265 G HN 0.544 nan 8.290 nan 0.000 0.509 266 Q N -0.811 119.106 119.800 0.194 0.000 2.126 266 Q HA 0.156 4.496 4.340 -0.000 0.000 0.233 266 Q C 1.069 177.254 176.000 0.309 0.000 0.788 266 Q CA 0.558 56.610 55.803 0.414 0.000 0.968 266 Q CB 0.403 29.435 28.738 0.490 0.000 1.163 266 Q HN 0.869 nan 8.270 nan 0.000 0.471 267 E N 0.745 120.980 120.200 0.058 0.000 3.070 267 E HA -0.226 4.124 4.350 -0.000 0.000 0.285 267 E C 1.119 177.781 176.600 0.102 0.000 0.972 267 E CA 0.707 57.095 56.400 -0.020 0.000 0.915 267 E CB -2.044 27.512 29.700 -0.241 0.000 1.466 267 E HN 0.371 nan 8.360 nan 0.000 0.432 268 I N 1.111 121.759 120.570 0.130 0.000 2.065 268 I HA -0.327 3.843 4.170 -0.000 0.000 0.236 268 I C 2.324 178.512 176.117 0.118 0.000 1.028 268 I CA 2.558 63.921 61.300 0.104 0.000 1.299 268 I CB -1.136 36.904 38.000 0.067 0.000 1.015 268 I HN 0.121 nan 8.210 nan 0.000 0.396 269 D N 1.221 121.672 120.400 0.085 0.000 2.378 269 D HA -0.133 4.507 4.640 -0.000 0.000 0.222 269 D C 1.046 177.386 176.300 0.065 0.000 0.980 269 D CA 0.571 54.613 54.000 0.070 0.000 0.907 269 D CB -0.358 40.475 40.800 0.055 0.000 0.899 269 D HN 0.292 nan 8.370 nan 0.000 0.527 270 K N 0.607 121.046 120.400 0.064 0.000 2.382 270 K HA 0.232 4.552 4.320 -0.000 0.000 0.275 270 K C 1.096 177.736 176.600 0.066 0.000 1.009 270 K CA 0.293 56.603 56.287 0.038 0.000 0.970 270 K CB 1.397 33.898 32.500 0.001 0.000 0.934 270 K HN 0.007 nan 8.250 nan 0.000 0.479 271 A N 4.520 127.357 122.820 0.028 0.000 1.885 271 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 271 A C 0.047 177.685 177.584 0.091 0.000 1.255 271 A CA 2.014 54.062 52.037 0.018 0.000 0.692 271 A CB -0.459 18.494 19.000 -0.078 0.000 0.842 271 A HN 0.804 nan 8.150 nan 0.000 0.465 272 D N -1.132 119.285 120.400 0.028 0.000 2.460 272 D HA 0.501 5.141 4.640 -0.000 0.000 0.268 272 D C -0.405 176.048 176.300 0.256 0.000 1.153 272 D CA 0.083 54.163 54.000 0.134 0.000 0.929 272 D CB 1.124 41.806 40.800 -0.196 0.000 1.015 272 D HN 0.304 nan 8.370 nan 0.000 0.502 273 S N 0.492 116.325 115.700 0.221 0.000 2.758 273 S HA 0.350 4.820 4.470 -0.000 0.000 0.292 273 S C 0.600 175.400 174.600 0.333 0.000 1.131 273 S CA -0.502 57.827 58.200 0.215 0.000 0.997 273 S CB 0.762 64.063 63.200 0.169 0.000 1.111 273 S HN 0.438 nan 8.310 nan 0.000 0.552 274 Y N 0.786 121.393 120.300 0.511 0.000 2.420 274 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 274 Y C 2.492 178.681 175.900 0.481 0.000 1.119 274 Y CA 0.654 59.095 58.100 0.568 0.000 1.229 274 Y CB 0.000 38.759 38.460 0.497 0.000 1.026 274 Y HN 0.594 nan 8.280 nan 0.000 0.554 275 M N 1.644 121.608 119.600 0.607 0.000 2.089 275 M HA -0.186 4.294 4.480 -0.000 0.000 0.257 275 M C -1.282 175.055 176.300 0.062 0.000 1.071 275 M CA 2.130 57.662 55.300 0.386 0.000 1.096 275 M CB -1.697 31.143 32.600 0.399 0.000 1.330 275 M HN 0.012 nan 8.290 nan 0.000 0.403 276 P HA -0.130 nan 4.420 nan 0.000 0.223 276 P C 0.116 176.916 177.300 -0.834 0.000 1.144 276 P CA 1.417 63.870 63.100 -1.078 0.000 0.783 276 P CB -0.345 30.194 31.700 -1.935 0.000 0.771 277 Y N -1.479 118.775 120.300 -0.076 0.000 2.636 277 Y HA 0.226 4.776 4.550 -0.000 0.000 0.260 277 Y C 1.898 177.802 175.900 0.005 0.000 1.177 277 Y CA -0.624 57.415 58.100 -0.102 0.000 1.209 277 Y CB -1.081 37.237 38.460 -0.238 0.000 1.166 277 Y HN -0.152 nan 8.280 nan 0.000 0.531 278 L N -1.974 119.343 121.223 0.157 0.000 2.103 278 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 278 L C 1.612 178.509 176.870 0.046 0.000 1.080 278 L CA 1.719 56.624 54.840 0.108 0.000 0.764 278 L CB -0.506 41.635 42.059 0.137 0.000 0.890 278 L HN 0.123 nan 8.230 nan 0.000 0.435 279 I N 0.691 121.297 120.570 0.060 0.000 2.193 279 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 279 I C 2.276 178.414 176.117 0.035 0.000 1.084 279 I CA 1.466 62.795 61.300 0.048 0.000 1.365 279 I CB -1.139 36.906 38.000 0.074 0.000 1.064 279 I HN 0.337 nan 8.210 nan 0.000 0.410 280 D N 0.429 120.834 120.400 0.010 0.000 2.183 280 D HA -0.120 4.520 4.640 -0.000 0.000 0.203 280 D C 1.887 178.136 176.300 -0.085 0.000 0.969 280 D CA 0.992 54.950 54.000 -0.070 0.000 0.842 280 D CB -0.111 40.587 40.800 -0.170 0.000 0.957 280 D HN 0.174 nan 8.370 nan 0.000 0.484 281 F N 0.403 120.344 119.950 -0.015 0.000 2.802 281 F HA 0.190 4.717 4.527 0.000 0.000 0.300 281 F C 1.936 177.635 175.800 -0.168 0.000 1.168 281 F CA 0.277 58.217 58.000 -0.101 0.000 1.433 281 F CB -0.538 38.380 39.000 -0.138 0.000 1.115 281 F HN -0.024 nan 8.300 nan 0.000 0.582 282 G N 0.577 109.387 108.800 0.017 0.000 2.203 282 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 282 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 282 G C 1.142 175.879 174.900 -0.271 0.000 1.012 282 G CA 0.588 45.652 45.100 -0.059 0.000 0.749 282 G HN 0.470 nan 8.290 nan 0.000 0.512 283 L N -0.509 120.451 121.223 -0.439 0.000 2.456 283 L HA 0.281 4.621 4.340 -0.000 0.000 0.224 283 L C 1.387 177.984 176.870 -0.454 0.000 1.148 283 L CA 1.179 55.446 54.840 -0.956 0.000 0.825 283 L CB -0.095 41.536 42.059 -0.713 0.000 0.937 283 L HN 0.424 nan 8.230 nan 0.000 0.450 284 S N -1.167 114.420 115.700 -0.190 0.000 2.537 284 S HA 0.397 4.867 4.470 -0.000 0.000 0.271 284 S C 0.174 174.755 174.600 -0.031 0.000 1.148 284 S CA -0.203 57.956 58.200 -0.069 0.000 0.868 284 S CB 1.786 64.968 63.200 -0.030 0.000 1.115 284 S HN 0.106 nan 8.310 nan 0.000 0.461 285 S N 2.017 117.708 115.700 -0.015 0.000 2.730 285 S HA 0.462 4.932 4.470 -0.000 0.000 0.244 285 S C -0.182 174.415 174.600 -0.006 0.000 1.022 285 S CA -0.425 57.776 58.200 0.001 0.000 1.014 285 S CB 0.023 63.230 63.200 0.012 0.000 0.963 285 S HN 0.582 nan 8.310 nan 0.000 0.540 286 K N 2.175 122.558 120.400 -0.027 0.000 2.745 286 K HA 0.239 4.559 4.320 -0.000 0.000 0.293 286 K C -0.695 175.848 176.600 -0.096 0.000 1.271 286 K CA 0.150 56.409 56.287 -0.047 0.000 1.060 286 K CB 0.925 33.396 32.500 -0.049 0.000 1.394 286 K HN 0.137 nan 8.250 nan 0.000 0.537 287 S N 3.904 119.566 115.700 -0.064 0.000 2.525 287 S HA 0.217 4.687 4.470 -0.000 0.000 0.285 287 S C -1.310 173.148 174.600 -0.235 0.000 1.283 287 S CA -0.699 57.452 58.200 -0.082 0.000 1.072 287 S CB 0.562 63.808 63.200 0.076 0.000 0.867 287 S HN 0.508 nan 8.310 nan 0.000 0.492 288 P HA 0.056 nan 4.420 nan 0.000 0.247 288 P C -0.326 176.517 177.300 -0.763 0.000 1.225 288 P CA 0.590 63.223 63.100 -0.777 0.000 0.768 288 P CB -0.309 30.610 31.700 -1.301 0.000 1.020 289 Y N -0.729 119.538 120.300 -0.055 0.000 2.481 289 Y HA 0.147 4.697 4.550 -0.000 0.000 0.247 289 Y C 1.483 177.390 175.900 0.011 0.000 1.151 289 Y CA -0.578 57.518 58.100 -0.007 0.000 1.238 289 Y CB -0.378 38.110 38.460 0.048 0.000 1.179 289 Y HN -0.081 nan 8.280 nan 0.000 0.524 290 S N -0.436 115.301 115.700 0.062 0.000 2.576 290 S HA 0.040 4.510 4.470 -0.000 0.000 0.276 290 S C 1.744 176.349 174.600 0.009 0.000 1.339 290 S CA 0.051 58.274 58.200 0.038 0.000 1.039 290 S CB 1.620 64.822 63.200 0.003 0.000 0.902 290 S HN 0.366 nan 8.310 nan 0.000 0.516 291 S N 2.081 117.737 115.700 -0.073 0.000 2.380 291 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 291 S C 1.856 176.428 174.600 -0.046 0.000 1.043 291 S CA 1.834 59.910 58.200 -0.205 0.000 1.038 291 S CB -1.165 61.735 63.200 -0.500 0.000 0.872 291 S HN 1.485 nan 8.310 nan 0.000 0.456 292 V N -0.686 119.208 119.914 -0.033 0.000 2.591 292 V HA 0.190 4.310 4.120 -0.000 0.000 0.249 292 V C 2.115 178.209 176.094 0.001 0.000 1.053 292 V CA 1.576 63.872 62.300 -0.007 0.000 1.068 292 V CB -0.696 31.120 31.823 -0.012 0.000 0.689 292 V HN 0.269 nan 8.190 nan 0.000 0.462 293 K N 1.192 121.584 120.400 -0.012 0.000 2.426 293 K HA 0.207 4.527 4.320 -0.000 0.000 0.193 293 K C 0.391 176.993 176.600 0.002 0.000 1.028 293 K CA 0.319 56.591 56.287 -0.025 0.000 1.047 293 K CB -0.123 32.331 32.500 -0.075 0.000 0.821 293 K HN 0.616 nan 8.250 nan 0.000 0.513 294 N N 0.721 119.454 118.700 0.055 0.000 2.642 294 N HA 0.122 4.862 4.740 -0.000 0.000 0.308 294 N C -2.375 173.285 175.510 0.251 0.000 1.914 294 N CA -0.996 52.138 53.050 0.140 0.000 0.893 294 N CB 1.432 40.005 38.487 0.144 0.000 1.322 294 N HN -0.077 nan 8.380 nan 0.000 0.490 295 P HA -0.076 nan 4.420 nan 0.000 0.215 295 P C 1.427 178.891 177.300 0.273 0.000 1.157 295 P CA 1.148 64.365 63.100 0.196 0.000 0.863 295 P CB 0.411 32.161 31.700 0.082 0.000 0.787 296 A N -1.143 121.807 122.820 0.216 0.000 1.898 296 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 296 A C 2.145 179.949 177.584 0.366 0.000 1.181 296 A CA 1.242 53.419 52.037 0.235 0.000 0.620 296 A CB -1.831 17.242 19.000 0.121 0.000 0.819 296 A HN 0.165 nan 8.150 nan 0.000 0.442 297 F N -0.221 119.872 119.950 0.239 0.000 2.186 297 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 297 F C 2.179 178.245 175.800 0.442 0.000 1.090 297 F CA 2.127 60.318 58.000 0.318 0.000 1.307 297 F CB -0.281 38.848 39.000 0.215 0.000 1.019 297 F HN 0.456 nan 8.300 nan 0.000 0.489 298 H N -0.668 118.675 119.070 0.456 0.000 2.357 298 H HA -0.176 4.380 4.556 -0.000 0.000 0.301 298 H C 2.069 177.545 175.328 0.247 0.000 1.082 298 H CA 2.275 58.531 56.048 0.346 0.000 1.342 298 H CB -0.697 29.250 29.762 0.308 0.000 1.389 298 H HN 0.399 nan 8.280 nan 0.000 0.511 299 F N -0.598 119.458 119.950 0.176 0.000 2.031 299 F HA -0.237 4.290 4.527 -0.000 0.000 0.295 299 F C 2.317 178.159 175.800 0.069 0.000 1.133 299 F CA 1.847 59.904 58.000 0.096 0.000 1.188 299 F CB -0.694 38.404 39.000 0.163 0.000 0.974 299 F HN 0.358 nan 8.300 nan 0.000 0.473 300 W N 1.663 122.933 121.300 -0.049 0.000 2.285 300 W HA -0.232 4.428 4.660 -0.000 0.000 0.333 300 W C 2.440 178.781 176.519 -0.298 0.000 1.290 300 W CA 2.796 60.036 57.345 -0.176 0.000 1.234 300 W CB -1.241 28.195 29.460 -0.040 0.000 1.154 300 W HN 0.157 nan 8.180 nan 0.000 0.463 301 G N -0.438 108.095 108.800 -0.445 0.000 2.505 301 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.220 301 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.220 301 G C 1.328 175.901 174.900 -0.544 0.000 1.145 301 G CA 1.582 46.224 45.100 -0.762 0.000 0.761 301 G HN 0.427 nan 8.290 nan 0.000 0.571 302 Q N -0.724 118.819 119.800 -0.428 0.000 2.008 302 Q HA 0.123 4.463 4.340 -0.000 0.000 0.196 302 Q C 2.447 178.238 176.000 -0.349 0.000 0.973 302 Q CA 0.745 56.348 55.803 -0.333 0.000 0.826 302 Q CB -0.631 27.902 28.738 -0.341 0.000 0.894 302 Q HN 0.341 nan 8.270 nan 0.000 0.439 303 L N 0.239 121.193 121.223 -0.449 0.000 2.054 303 L HA -0.306 4.034 4.340 -0.000 0.000 0.220 303 L C 1.979 178.647 176.870 -0.336 0.000 1.081 303 L CA 2.488 57.088 54.840 -0.400 0.000 0.780 303 L CB -1.266 40.427 42.059 -0.611 0.000 0.893 303 L HN 0.285 nan 8.230 nan 0.000 0.438 304 T N -0.245 114.014 114.554 -0.491 0.000 2.595 304 T HA -0.201 4.149 4.350 -0.000 0.000 0.264 304 T C 1.877 176.286 174.700 -0.485 0.000 1.058 304 T CA 1.850 63.616 62.100 -0.557 0.000 1.166 304 T CB -0.696 67.629 68.868 -0.904 0.000 0.863 304 T HN 0.606 nan 8.240 nan 0.000 0.415 305 A N 1.321 123.849 122.820 -0.487 0.000 1.927 305 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 305 A C 2.247 179.685 177.584 -0.244 0.000 1.185 305 A CA 1.919 53.723 52.037 -0.389 0.000 0.639 305 A CB -1.004 17.803 19.000 -0.322 0.000 0.820 305 A HN 0.453 nan 8.150 nan 0.000 0.451 306 L N -0.677 120.432 121.223 -0.191 0.000 1.971 306 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 306 L C 2.150 178.936 176.870 -0.141 0.000 1.072 306 L CA 1.994 56.758 54.840 -0.127 0.000 0.758 306 L CB -0.702 41.298 42.059 -0.098 0.000 0.889 306 L HN 0.263 nan 8.230 nan 0.000 0.433 307 L N -0.502 120.628 121.223 -0.155 0.000 2.051 307 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 307 L C 2.007 178.783 176.870 -0.157 0.000 1.076 307 L CA 1.393 56.140 54.840 -0.156 0.000 0.758 307 L CB -1.529 40.452 42.059 -0.129 0.000 0.890 307 L HN 0.301 nan 8.230 nan 0.000 0.433 308 L N -0.599 120.510 121.223 -0.190 0.000 2.718 308 L HA 0.048 4.388 4.340 -0.000 0.000 0.242 308 L C 1.035 177.808 176.870 -0.162 0.000 1.203 308 L CA 0.473 55.206 54.840 -0.180 0.000 1.011 308 L CB -1.427 40.453 42.059 -0.298 0.000 1.250 308 L HN 0.315 nan 8.230 nan 0.000 0.437 309 R N -2.012 118.400 120.500 -0.147 0.000 3.892 309 R HA -0.173 4.167 4.340 -0.000 0.000 0.441 309 R C 0.731 176.979 176.300 -0.086 0.000 1.052 309 R CA 0.875 56.905 56.100 -0.117 0.000 1.190 309 R CB -2.089 28.148 30.300 -0.105 0.000 1.808 309 R HN 0.339 nan 8.270 nan 0.000 0.538 310 S N -0.004 115.646 115.700 -0.085 0.000 2.546 310 S HA 0.060 4.530 4.470 -0.000 0.000 0.290 310 S C 1.598 176.198 174.600 -0.000 0.000 1.290 310 S CA 0.548 58.746 58.200 -0.003 0.000 1.069 310 S CB 0.789 64.047 63.200 0.098 0.000 0.846 310 S HN 0.336 nan 8.310 nan 0.000 0.495 311 T N 4.865 119.425 114.554 0.010 0.000 2.852 311 T HA -0.018 4.332 4.350 -0.000 0.000 0.256 311 T C 1.941 176.621 174.700 -0.033 0.000 1.038 311 T CA 0.628 62.717 62.100 -0.018 0.000 1.141 311 T CB -0.301 68.555 68.868 -0.020 0.000 0.869 311 T HN 0.689 nan 8.240 nan 0.000 0.439 312 R N 1.882 122.347 120.500 -0.059 0.000 2.122 312 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 312 R C 2.690 178.934 176.300 -0.094 0.000 1.129 312 R CA 2.026 58.046 56.100 -0.133 0.000 0.925 312 R CB -0.983 29.101 30.300 -0.360 0.000 0.850 312 R HN 0.394 nan 8.270 nan 0.000 0.431 313 A N 1.308 124.090 122.820 -0.064 0.000 1.958 313 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 313 A C 2.208 179.766 177.584 -0.042 0.000 1.178 313 A CA 1.858 53.861 52.037 -0.055 0.000 0.642 313 A CB -0.811 18.163 19.000 -0.043 0.000 0.816 313 A HN 0.557 nan 8.150 nan 0.000 0.453 314 R N -0.806 119.673 120.500 -0.034 0.000 2.227 314 R HA -0.250 4.090 4.340 -0.000 0.000 0.259 314 R C 0.465 176.760 176.300 -0.008 0.000 1.139 314 R CA 2.110 58.196 56.100 -0.022 0.000 0.969 314 R CB -0.234 30.051 30.300 -0.025 0.000 0.903 314 R HN 0.567 nan 8.270 nan 0.000 0.452 315 N N -1.016 117.678 118.700 -0.011 0.000 2.234 315 N HA 0.160 4.900 4.740 -0.000 0.000 0.227 315 N C -0.959 174.566 175.510 0.026 0.000 1.151 315 N CA 0.304 53.357 53.050 0.004 0.000 0.865 315 N CB 1.270 39.753 38.487 -0.008 0.000 1.066 315 N HN 0.199 nan 8.380 nan 0.000 0.515 316 A N 1.403 124.242 122.820 0.032 0.000 2.425 316 A HA 0.289 4.609 4.320 -0.000 0.000 0.249 316 A C 0.929 178.588 177.584 0.126 0.000 1.084 316 A CA -0.495 51.595 52.037 0.089 0.000 0.781 316 A CB 0.557 19.572 19.000 0.025 0.000 1.019 316 A HN 0.238 nan 8.150 nan 0.000 0.490 317 R N 2.592 123.198 120.500 0.176 0.000 2.641 317 R HA 0.100 4.440 4.340 -0.000 0.000 0.269 317 R C -0.372 176.055 176.300 0.211 0.000 1.074 317 R CA 0.022 56.214 56.100 0.154 0.000 1.133 317 R CB 0.438 30.809 30.300 0.117 0.000 1.029 317 R HN 0.796 nan 8.270 nan 0.000 0.488 318 Q N 4.195 124.088 119.800 0.155 0.000 2.406 318 Q HA 0.292 4.632 4.340 -0.000 0.000 0.242 318 Q C -2.145 173.929 176.000 0.124 0.000 1.036 318 Q CA -2.018 53.880 55.803 0.159 0.000 0.904 318 Q CB 0.931 29.665 28.738 -0.006 0.000 1.244 318 Q HN 0.418 nan 8.270 nan 0.000 0.478 319 P HA -0.042 nan 4.420 nan 0.000 0.267 319 P C -0.863 176.512 177.300 0.125 0.000 1.200 319 P CA 0.330 63.515 63.100 0.143 0.000 0.772 319 P CB 0.687 32.491 31.700 0.174 0.000 0.855 320 D N 1.217 121.665 120.400 0.079 0.000 2.387 320 D HA 0.079 4.719 4.640 -0.000 0.000 0.255 320 D C 0.012 176.269 176.300 -0.071 0.000 1.081 320 D CA -0.169 53.877 54.000 0.076 0.000 0.994 320 D CB 0.384 41.221 40.800 0.061 0.000 1.127 320 D HN 0.396 nan 8.370 nan 0.000 0.513 321 D N 0.367 120.685 120.400 -0.136 0.000 2.708 321 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 321 D C -0.017 176.118 176.300 -0.276 0.000 1.146 321 D CA 0.777 54.665 54.000 -0.186 0.000 0.662 321 D CB -1.193 39.553 40.800 -0.090 0.000 1.059 321 D HN 0.407 nan 8.370 nan 0.000 0.428 322 I N -3.551 116.698 120.570 -0.534 0.000 2.957 322 I HA 0.472 4.642 4.170 -0.000 0.000 0.310 322 I C 0.267 175.971 176.117 -0.688 0.000 1.063 322 I CA -1.126 59.876 61.300 -0.497 0.000 1.033 322 I CB 2.054 39.810 38.000 -0.407 0.000 1.230 322 I HN -0.270 nan 8.210 nan 0.000 0.447 323 E N 1.980 121.956 120.200 -0.374 0.000 2.003 323 E HA 0.146 4.496 4.350 -0.000 0.000 0.279 323 E C -0.370 176.101 176.600 -0.215 0.000 1.132 323 E CA -0.079 56.160 56.400 -0.269 0.000 0.888 323 E CB 0.312 29.955 29.700 -0.095 0.000 1.056 323 E HN 0.674 nan 8.360 nan 0.000 0.399 324 Y N 1.394 121.623 120.300 -0.119 0.000 2.373 324 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 324 Y C 2.127 178.097 175.900 0.116 0.000 1.129 324 Y CA 0.925 58.928 58.100 -0.163 0.000 1.226 324 Y CB 0.482 38.792 38.460 -0.249 0.000 1.000 324 Y HN 0.445 nan 8.280 nan 0.000 0.549 325 T N -3.686 111.017 114.554 0.249 0.000 3.206 325 T HA 0.178 4.528 4.350 -0.000 0.000 0.253 325 T C 0.956 175.792 174.700 0.227 0.000 1.042 325 T CA 0.381 62.633 62.100 0.253 0.000 0.931 325 T CB 0.114 69.097 68.868 0.193 0.000 1.029 325 T HN 0.081 nan 8.240 nan 0.000 0.564 326 S N -0.200 115.635 115.700 0.225 0.000 2.692 326 S HA 0.255 4.725 4.470 -0.000 0.000 0.269 326 S C 1.199 175.948 174.600 0.250 0.000 1.080 326 S CA -0.353 57.969 58.200 0.203 0.000 1.058 326 S CB 0.102 63.381 63.200 0.132 0.000 0.982 326 S HN 0.155 nan 8.310 nan 0.000 0.534 327 L N 2.897 124.309 121.223 0.314 0.000 2.072 327 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 327 L C 2.765 179.959 176.870 0.540 0.000 1.079 327 L CA 2.220 57.334 54.840 0.455 0.000 0.752 327 L CB -1.738 40.685 42.059 0.606 0.000 0.906 327 L HN 0.538 nan 8.230 nan 0.000 0.436 328 T N -4.922 109.973 114.554 0.568 0.000 2.777 328 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 328 T C 1.863 176.804 174.700 0.401 0.000 1.040 328 T CA 1.651 64.058 62.100 0.511 0.000 1.141 328 T CB -0.854 68.356 68.868 0.571 0.000 0.868 328 T HN 0.174 nan 8.240 nan 0.000 0.444 329 T N 2.578 117.342 114.554 0.350 0.000 2.652 329 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 329 T C 2.400 177.220 174.700 0.199 0.000 1.039 329 T CA 1.576 63.838 62.100 0.269 0.000 1.153 329 T CB -0.920 68.103 68.868 0.259 0.000 0.863 329 T HN 0.596 nan 8.240 nan 0.000 0.428 330 A N 0.791 123.762 122.820 0.252 0.000 2.172 330 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 330 A C 2.340 180.201 177.584 0.462 0.000 1.154 330 A CA 1.592 53.813 52.037 0.308 0.000 0.701 330 A CB -0.904 18.275 19.000 0.298 0.000 0.789 330 A HN 0.530 nan 8.150 nan 0.000 0.465 331 G N -0.691 108.327 108.800 0.363 0.000 2.508 331 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.212 331 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.212 331 G C 1.442 176.362 174.900 0.034 0.000 1.206 331 G CA 0.494 45.675 45.100 0.135 0.000 0.822 331 G HN 0.323 nan 8.290 nan 0.000 0.550 332 L N -0.115 121.169 121.223 0.101 0.000 2.085 332 L HA -0.189 4.151 4.340 -0.000 0.000 0.218 332 L C 2.798 179.678 176.870 0.017 0.000 1.080 332 L CA 1.667 56.527 54.840 0.034 0.000 0.776 332 L CB -0.176 41.945 42.059 0.103 0.000 0.891 332 L HN 0.300 nan 8.230 nan 0.000 0.437 333 L N -1.537 119.725 121.223 0.066 0.000 2.023 333 L HA -0.270 4.070 4.340 -0.000 0.000 0.205 333 L C 2.432 179.247 176.870 -0.091 0.000 1.073 333 L CA 1.559 56.446 54.840 0.078 0.000 0.745 333 L CB -0.742 41.365 42.059 0.079 0.000 0.900 333 L HN 0.244 nan 8.230 nan 0.000 0.435 334 Y N 0.524 120.646 120.300 -0.297 0.000 2.181 334 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 334 Y C 2.339 177.757 175.900 -0.804 0.000 1.146 334 Y CA 1.119 58.670 58.100 -0.915 0.000 1.164 334 Y CB -0.990 37.114 38.460 -0.593 0.000 0.982 334 Y HN 0.296 nan 8.280 nan 0.000 0.515 335 A N -0.327 122.217 122.820 -0.460 0.000 1.858 335 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 335 A C 2.356 179.686 177.584 -0.423 0.000 1.190 335 A CA 1.679 53.455 52.037 -0.436 0.000 0.617 335 A CB -1.760 17.115 19.000 -0.210 0.000 0.827 335 A HN 0.650 nan 8.150 nan 0.000 0.443 336 Y N 0.304 120.277 120.300 -0.544 0.000 2.030 336 Y HA -0.218 4.332 4.550 -0.000 0.000 0.274 336 Y C 2.766 178.151 175.900 -0.859 0.000 1.153 336 Y CA 1.579 59.233 58.100 -0.743 0.000 1.115 336 Y CB -0.443 37.761 38.460 -0.427 0.000 0.969 336 Y HN 0.410 nan 8.280 nan 0.000 0.488 337 A N 0.104 122.159 122.820 -1.275 0.000 1.891 337 A HA -0.363 3.957 4.320 -0.000 0.000 0.221 337 A C 2.218 179.302 177.584 -0.835 0.000 1.394 337 A CA 2.998 54.013 52.037 -1.704 0.000 0.730 337 A CB -1.624 16.251 19.000 -1.875 0.000 0.845 337 A HN 0.403 nan 8.150 nan 0.000 0.471 338 V N -0.240 119.256 119.914 -0.697 0.000 2.370 338 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 338 V C 2.591 178.455 176.094 -0.383 0.000 1.068 338 V CA 2.355 64.373 62.300 -0.469 0.000 1.061 338 V CB -1.466 30.033 31.823 -0.540 0.000 0.656 338 V HN 0.787 nan 8.190 nan 0.000 0.455 339 G N -0.148 108.368 108.800 -0.472 0.000 2.551 339 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 339 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 339 G C 1.839 176.548 174.900 -0.317 0.000 1.250 339 G CA 1.168 46.070 45.100 -0.330 0.000 0.825 339 G HN 0.608 nan 8.290 nan 0.000 0.549 340 S N 1.106 116.473 115.700 -0.555 0.000 2.377 340 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 340 S C 1.719 176.187 174.600 -0.220 0.000 1.042 340 S CA 1.704 59.680 58.200 -0.375 0.000 1.086 340 S CB -1.082 61.715 63.200 -0.673 0.000 0.995 340 S HN 0.894 nan 8.310 nan 0.000 0.428 341 S N 2.700 118.264 115.700 -0.226 0.000 2.681 341 S HA 0.748 5.218 4.470 -0.000 0.000 0.313 341 S C 0.395 174.941 174.600 -0.091 0.000 1.137 341 S CA -0.518 57.621 58.200 -0.102 0.000 1.045 341 S CB 0.138 63.335 63.200 -0.005 0.000 1.208 341 S HN 0.763 nan 8.310 nan 0.000 0.523 342 A N 3.066 125.843 122.820 -0.073 0.000 2.206 342 A HA 0.305 4.625 4.320 -0.000 0.000 0.286 342 A C 0.837 178.394 177.584 -0.044 0.000 1.334 342 A CA 0.371 52.372 52.037 -0.061 0.000 0.843 342 A CB -0.170 18.806 19.000 -0.041 0.000 1.169 342 A HN 0.934 nan 8.150 nan 0.000 0.511 343 D N -1.563 118.815 120.400 -0.037 0.000 2.895 343 D HA 0.235 4.875 4.640 -0.000 0.000 0.350 343 D C -0.652 175.637 176.300 -0.018 0.000 1.389 343 D CA -0.426 53.558 54.000 -0.026 0.000 0.812 343 D CB -0.343 40.437 40.800 -0.032 0.000 1.164 343 D HN 0.147 nan 8.370 nan 0.000 0.455 344 L N 1.348 122.563 121.223 -0.014 0.000 2.416 344 L HA 0.637 4.977 4.340 -0.000 0.000 0.272 344 L C 0.232 177.099 176.870 -0.005 0.000 1.161 344 L CA 0.049 54.884 54.840 -0.008 0.000 0.845 344 L CB 0.557 42.612 42.059 -0.007 0.000 1.119 344 L HN 0.473 nan 8.230 nan 0.000 0.464 345 A N 4.308 127.124 122.820 -0.005 0.000 2.534 345 A HA 0.278 4.598 4.320 -0.000 0.000 0.300 345 A C -0.464 177.113 177.584 -0.012 0.000 1.054 345 A CA -0.637 51.396 52.037 -0.007 0.000 0.858 345 A CB 0.705 19.697 19.000 -0.014 0.000 1.333 345 A HN 0.693 nan 8.150 nan 0.000 0.391 346 Q N 1.206 121.003 119.800 -0.004 0.000 2.304 346 Q HA 0.034 4.374 4.340 -0.000 0.000 0.315 346 Q C 0.329 176.298 176.000 -0.052 0.000 1.075 346 Q CA 0.746 56.547 55.803 -0.003 0.000 0.988 346 Q CB 0.534 29.274 28.738 0.004 0.000 1.146 346 Q HN 0.701 nan 8.270 nan 0.000 0.383 347 Q N 2.980 122.734 119.800 -0.077 0.000 2.471 347 Q HA 0.182 4.522 4.340 -0.000 0.000 0.241 347 Q C -0.355 175.312 176.000 -0.556 0.000 0.886 347 Q CA 0.740 56.349 55.803 -0.322 0.000 0.953 347 Q CB 0.628 29.142 28.738 -0.373 0.000 1.108 347 Q HN 0.527 nan 8.270 nan 0.000 0.575 348 F N -0.250 119.698 119.950 -0.004 0.000 2.661 348 F HA 0.554 5.081 4.527 -0.000 0.000 0.347 348 F C 0.599 176.392 175.800 -0.012 0.000 1.086 348 F CA -0.893 57.103 58.000 -0.007 0.000 1.016 348 F CB 1.437 40.432 39.000 -0.008 0.000 1.368 348 F HN 0.114 nan 8.300 nan 0.000 0.505 349 C N -1.801 117.616 119.300 0.196 0.000 3.279 349 C HA 0.776 5.236 4.460 -0.000 0.000 0.362 349 C C -1.296 173.728 174.990 0.058 0.000 1.706 349 C CA -1.025 58.044 59.018 0.085 0.000 1.128 349 C CB 1.245 29.004 27.740 0.032 0.000 1.990 349 C HN 0.674 nan 8.230 nan 0.000 0.416 350 V N 1.254 121.181 119.914 0.021 0.000 3.076 350 V HA 0.652 4.772 4.120 -0.000 0.000 0.374 350 V C 1.109 177.199 176.094 -0.007 0.000 1.303 350 V CA 0.677 62.983 62.300 0.011 0.000 1.602 350 V CB -0.180 31.646 31.823 0.005 0.000 1.167 350 V HN 2.547 nan 8.190 nan 0.000 0.596 351 G N 2.059 110.852 108.800 -0.012 0.000 2.205 351 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 351 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 351 G C -0.088 174.771 174.900 -0.068 0.000 0.980 351 G CA 0.603 45.685 45.100 -0.030 0.000 0.632 351 G HN 0.954 nan 8.290 nan 0.000 0.533 352 D N 0.148 120.506 120.400 -0.070 0.000 2.549 352 D HA 0.572 5.212 4.640 -0.000 0.000 0.251 352 D C -0.175 176.061 176.300 -0.106 0.000 1.153 352 D CA -0.434 53.502 54.000 -0.106 0.000 0.861 352 D CB 0.702 41.458 40.800 -0.074 0.000 1.207 352 D HN 0.426 nan 8.370 nan 0.000 0.543 353 N N 1.174 119.765 118.700 -0.180 0.000 2.525 353 N HA 0.271 5.011 4.740 -0.000 0.000 0.270 353 N C -1.160 174.263 175.510 -0.145 0.000 1.321 353 N CA -1.108 51.864 53.050 -0.131 0.000 0.797 353 N CB 1.175 39.607 38.487 -0.091 0.000 1.529 353 N HN 0.250 nan 8.380 nan 0.000 0.491 354 K N 1.129 121.506 120.400 -0.038 0.000 2.127 354 K HA 0.123 4.443 4.320 -0.000 0.000 0.261 354 K C -0.731 175.951 176.600 0.136 0.000 1.129 354 K CA -0.278 56.018 56.287 0.014 0.000 0.993 354 K CB -0.355 32.159 32.500 0.023 0.000 1.410 354 K HN 0.556 nan 8.250 nan 0.000 0.380 355 Y N 1.852 122.148 120.300 -0.006 0.000 2.770 355 Y HA -0.147 4.403 4.550 -0.000 0.000 0.342 355 Y C 1.903 177.799 175.900 -0.007 0.000 1.221 355 Y CA -0.248 57.848 58.100 -0.007 0.000 1.560 355 Y CB 0.723 39.180 38.460 -0.006 0.000 1.213 355 Y HN 0.594 nan 8.280 nan 0.000 0.525 356 T N 3.397 118.033 114.554 0.138 0.000 3.044 356 T HA 0.079 4.429 4.350 -0.000 0.000 0.255 356 T C -1.655 173.069 174.700 0.039 0.000 1.073 356 T CA -0.296 61.844 62.100 0.068 0.000 1.125 356 T CB -0.492 68.402 68.868 0.043 0.000 0.908 356 T HN 0.256 nan 8.240 nan 0.000 0.480 357 P HA 0.207 nan 4.420 nan 0.000 0.252 357 P C -1.347 175.962 177.300 0.014 0.000 1.694 357 P CA -0.099 63.003 63.100 0.002 0.000 1.163 357 P CB -0.831 30.853 31.700 -0.027 0.000 1.934 358 D N 1.459 121.871 120.400 0.020 0.000 2.441 358 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 358 D C 0.139 176.444 176.300 0.008 0.000 1.156 358 D CA -0.620 53.391 54.000 0.019 0.000 0.896 358 D CB -0.108 40.706 40.800 0.023 0.000 1.028 358 D HN 0.163 nan 8.370 nan 0.000 0.509 359 D N 0.938 121.340 120.400 0.005 0.000 2.779 359 D HA -0.256 4.384 4.640 -0.000 0.000 0.223 359 D C -0.719 175.581 176.300 0.000 0.000 1.227 359 D CA 0.371 54.372 54.000 0.002 0.000 0.653 359 D CB -2.181 38.621 40.800 0.004 0.000 0.973 359 D HN 0.250 nan 8.370 nan 0.000 0.402 360 S N 0.150 115.848 115.700 -0.003 0.000 3.902 360 S HA 0.124 4.594 4.470 -0.000 0.000 0.176 360 S C 0.289 174.886 174.600 -0.005 0.000 1.153 360 S CA 0.024 58.222 58.200 -0.004 0.000 0.954 360 S CB -0.179 63.016 63.200 -0.008 0.000 1.530 360 S HN 0.432 nan 8.310 nan 0.000 0.445 361 T N 1.787 116.340 114.554 -0.002 0.000 2.795 361 T HA 0.654 5.004 4.350 -0.000 0.000 0.282 361 T C 0.777 175.477 174.700 -0.001 0.000 0.980 361 T CA -0.519 61.580 62.100 -0.002 0.000 1.012 361 T CB 1.744 70.611 68.868 -0.001 0.000 0.936 361 T HN 0.513 nan 8.240 nan 0.000 0.457 362 G N 0.978 109.777 108.800 -0.000 0.000 3.183 362 G HA2 0.637 4.597 3.960 -0.000 0.000 0.247 362 G HA3 0.637 4.597 3.960 -0.000 0.000 0.247 362 G C 0.566 175.468 174.900 0.003 0.000 1.211 362 G CA -0.096 45.004 45.100 0.001 0.000 0.835 362 G HN 0.761 nan 8.290 nan 0.000 0.604 363 G N -0.988 107.815 108.800 0.005 0.000 2.834 363 G HA2 0.189 4.149 3.960 -0.000 0.000 0.198 363 G HA3 0.189 4.149 3.960 -0.000 0.000 0.198 363 G C 0.886 175.792 174.900 0.010 0.000 1.070 363 G CA -0.170 44.934 45.100 0.007 0.000 0.771 363 G HN 0.436 nan 8.290 nan 0.000 0.601 364 L N 2.986 124.216 121.223 0.011 0.000 3.461 364 L HA 0.113 4.453 4.340 -0.000 0.000 0.246 364 L C 1.980 178.861 176.870 0.017 0.000 1.454 364 L CA -0.073 54.778 54.840 0.017 0.000 1.091 364 L CB -0.160 41.910 42.059 0.018 0.000 1.512 364 L HN 0.179 nan 8.230 nan 0.000 0.444 365 T N -0.855 113.708 114.554 0.015 0.000 3.570 365 T HA -0.080 4.270 4.350 -0.000 0.000 0.258 365 T C 0.463 175.173 174.700 0.017 0.000 1.178 365 T CA 0.935 63.041 62.100 0.012 0.000 1.002 365 T CB -0.516 68.358 68.868 0.009 0.000 0.993 365 T HN 0.586 nan 8.240 nan 0.000 0.567 366 T N -0.192 114.378 114.554 0.027 0.000 3.802 366 T HA 0.278 4.628 4.350 -0.000 0.000 0.397 366 T C -0.095 174.645 174.700 0.067 0.000 1.404 366 T CA -0.228 61.895 62.100 0.037 0.000 1.151 366 T CB 0.345 69.229 68.868 0.026 0.000 1.329 366 T HN 0.010 nan 8.240 nan 0.000 0.474 367 N N 0.886 119.643 118.700 0.095 0.000 2.857 367 N HA -0.169 4.571 4.740 -0.000 0.000 0.242 367 N C 0.255 175.943 175.510 0.296 0.000 0.983 367 N CA 1.613 54.768 53.050 0.176 0.000 0.934 367 N CB -1.170 37.380 38.487 0.105 0.000 1.115 367 N HN 1.263 nan 8.380 nan 0.000 0.593 368 A N 0.874 123.787 122.820 0.156 0.000 2.520 368 A HA 0.354 4.674 4.320 -0.000 0.000 0.245 368 A C -1.604 175.953 177.584 -0.046 0.000 1.072 368 A CA -0.526 51.563 52.037 0.088 0.000 0.761 368 A CB 0.055 19.065 19.000 0.016 0.000 1.004 368 A HN 0.210 nan 8.150 nan 0.000 0.499 369 P HA 0.130 nan 4.420 nan 0.000 0.267 369 P C -2.563 174.195 177.300 -0.902 0.000 1.201 369 P CA -0.678 61.786 63.100 -1.060 0.000 0.775 369 P CB -0.608 30.577 31.700 -0.857 0.000 0.854 370 P HA 0.084 nan 4.420 nan 0.000 0.269 370 P C 1.027 178.041 177.300 -0.477 0.000 1.215 370 P CA 0.017 62.584 63.100 -0.889 0.000 0.780 370 P CB 0.351 31.261 31.700 -1.316 0.000 0.898 371 Q N 0.815 120.470 119.800 -0.241 0.000 2.030 371 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 371 Q C 1.462 177.463 176.000 0.001 0.000 0.986 371 Q CA 1.895 57.638 55.803 -0.099 0.000 0.843 371 Q CB -0.535 28.165 28.738 -0.064 0.000 0.904 371 Q HN 0.676 nan 8.270 nan 0.000 0.420 372 G N -0.369 108.476 108.800 0.074 0.000 3.310 372 G HA2 0.381 4.341 3.960 -0.000 0.000 0.176 372 G HA3 0.381 4.341 3.960 -0.000 0.000 0.176 372 G C -0.219 174.924 174.900 0.404 0.000 1.307 372 G CA -0.677 44.526 45.100 0.171 0.000 0.935 372 G HN 0.055 nan 8.290 nan 0.000 0.628 373 R N 0.319 121.041 120.500 0.370 0.000 2.698 373 R HA 0.238 4.578 4.340 -0.000 0.000 0.422 373 R C -0.961 175.673 176.300 0.556 0.000 1.073 373 R CA -0.352 56.039 56.100 0.486 0.000 1.054 373 R CB 0.857 31.319 30.300 0.270 0.000 1.373 373 R HN 0.405 nan 8.270 nan 0.000 0.593 374 D N 1.022 121.685 120.400 0.439 0.000 2.312 374 D HA 0.026 4.666 4.640 -0.000 0.000 0.252 374 D C 1.523 177.896 176.300 0.121 0.000 1.150 374 D CA -0.066 54.064 54.000 0.217 0.000 0.870 374 D CB 1.684 42.550 40.800 0.111 0.000 1.153 374 D HN -0.111 nan 8.370 nan 0.000 0.457 375 V N 3.880 123.578 119.914 -0.361 0.000 2.250 375 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 375 V C 2.466 178.381 176.094 -0.299 0.000 1.060 375 V CA 1.532 63.316 62.300 -0.860 0.000 1.030 375 V CB -0.939 30.342 31.823 -0.903 0.000 0.643 375 V HN 0.556 nan 8.190 nan 0.000 0.445 376 V N -0.261 119.565 119.914 -0.147 0.000 2.358 376 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 376 V C 2.500 178.611 176.094 0.028 0.000 1.047 376 V CA 1.980 64.252 62.300 -0.046 0.000 1.035 376 V CB -0.810 30.990 31.823 -0.038 0.000 0.658 376 V HN 0.561 nan 8.190 nan 0.000 0.452 377 E N -0.855 119.367 120.200 0.037 0.000 2.097 377 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 377 E C 2.052 178.671 176.600 0.032 0.000 1.000 377 E CA 2.084 58.487 56.400 0.006 0.000 0.804 377 E CB -0.191 29.485 29.700 -0.040 0.000 0.740 377 E HN 0.742 nan 8.360 nan 0.000 0.454 378 W N 0.700 122.053 121.300 0.089 0.000 2.441 378 W HA 0.012 4.672 4.660 0.000 0.000 0.302 378 W C 2.152 178.863 176.519 0.320 0.000 1.191 378 W CA 0.264 57.754 57.345 0.241 0.000 1.327 378 W CB -0.446 29.182 29.460 0.280 0.000 1.128 378 W HN 0.019 nan 8.180 nan 0.000 0.522 379 L N 0.015 121.441 121.223 0.339 0.000 1.990 379 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 379 L C 2.654 179.694 176.870 0.283 0.000 1.072 379 L CA 1.724 56.729 54.840 0.275 0.000 0.755 379 L CB -1.568 40.550 42.059 0.098 0.000 0.889 379 L HN 0.174 nan 8.230 nan 0.000 0.432 380 G N -0.660 108.255 108.800 0.192 0.000 2.586 380 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.218 380 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.218 380 G C 1.189 176.199 174.900 0.182 0.000 1.216 380 G CA 0.946 46.130 45.100 0.140 0.000 0.786 380 G HN 0.575 nan 8.290 nan 0.000 0.583 381 W N 0.588 121.916 121.300 0.045 0.000 2.308 381 W HA -0.144 4.516 4.660 -0.000 0.000 0.301 381 W C 2.124 178.744 176.519 0.168 0.000 1.220 381 W CA 1.772 59.138 57.345 0.035 0.000 1.240 381 W CB -0.449 28.947 29.460 -0.107 0.000 1.142 381 W HN 0.126 nan 8.180 nan 0.000 0.521 382 F N 1.421 121.466 119.950 0.157 0.000 2.098 382 F HA -0.125 4.402 4.527 -0.000 0.000 0.294 382 F C 2.499 178.228 175.800 -0.119 0.000 1.107 382 F CA 2.272 60.255 58.000 -0.028 0.000 1.234 382 F CB -0.852 38.311 39.000 0.271 0.000 1.002 382 F HN -0.198 nan 8.300 nan 0.000 0.472 383 E N 0.097 120.311 120.200 0.024 0.000 2.130 383 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 383 E C 1.840 178.327 176.600 -0.189 0.000 0.998 383 E CA 1.518 57.867 56.400 -0.085 0.000 0.806 383 E CB -0.484 29.223 29.700 0.013 0.000 0.738 383 E HN 0.510 nan 8.360 nan 0.000 0.459 384 D N 0.112 120.391 120.400 -0.202 0.000 2.310 384 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 384 D C 1.012 177.092 176.300 -0.367 0.000 0.965 384 D CA 0.671 54.528 54.000 -0.239 0.000 0.879 384 D CB 0.188 40.863 40.800 -0.207 0.000 0.921 384 D HN 0.059 nan 8.370 nan 0.000 0.510 385 Q N 0.072 119.548 119.800 -0.540 0.000 2.201 385 Q HA 0.146 4.486 4.340 -0.000 0.000 0.217 385 Q C -0.389 175.325 176.000 -0.476 0.000 0.860 385 Q CA -0.059 55.391 55.803 -0.588 0.000 0.984 385 Q CB -0.435 27.784 28.738 -0.865 0.000 1.095 385 Q HN 0.204 nan 8.270 nan 0.000 0.477 386 N N 0.620 119.102 118.700 -0.362 0.000 2.753 386 N HA -0.264 4.476 4.740 -0.000 0.000 0.251 386 N C -0.831 174.478 175.510 -0.335 0.000 1.097 386 N CA 0.540 53.429 53.050 -0.269 0.000 0.786 386 N CB -0.377 37.999 38.487 -0.186 0.000 1.137 386 N HN 0.221 nan 8.380 nan 0.000 0.566 387 R N -2.093 118.044 120.500 -0.606 0.000 3.656 387 R HA -0.161 4.179 4.340 -0.000 0.000 0.297 387 R C -0.613 175.350 176.300 -0.562 0.000 1.166 387 R CA 1.115 56.774 56.100 -0.734 0.000 0.799 387 R CB -1.652 28.533 30.300 -0.192 0.000 1.285 387 R HN 0.532 nan 8.270 nan 0.000 0.477 388 K N 0.870 120.888 120.400 -0.636 0.000 2.565 388 K HA 0.333 4.652 4.320 -0.000 0.000 0.249 388 K C -2.460 174.125 176.600 -0.025 0.000 0.958 388 K CA -1.747 54.459 56.287 -0.136 0.000 0.806 388 K CB 2.081 34.528 32.500 -0.088 0.000 1.194 388 K HN -0.240 nan 8.250 nan 0.000 0.434 389 P HA -0.047 nan 4.420 nan 0.000 0.264 389 P C -0.343 177.076 177.300 0.198 0.000 1.193 389 P CA -0.076 63.270 63.100 0.410 0.000 0.763 389 P CB 0.599 32.523 31.700 0.373 0.000 0.810 390 T N 1.272 115.952 114.554 0.209 0.000 2.913 390 T HA 0.181 4.531 4.350 -0.000 0.000 0.297 390 T C -1.593 173.155 174.700 0.080 0.000 1.029 390 T CA -1.571 60.612 62.100 0.138 0.000 1.104 390 T CB 0.058 69.076 68.868 0.250 0.000 0.964 390 T HN 0.148 nan 8.240 nan 0.000 0.532 391 P HA -0.260 nan 4.420 nan 0.000 0.222 391 P C 1.106 178.418 177.300 0.020 0.000 1.147 391 P CA 1.961 65.088 63.100 0.045 0.000 0.958 391 P CB -0.114 31.619 31.700 0.055 0.000 0.788 392 D N -1.198 119.224 120.400 0.036 0.000 2.097 392 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 392 D C 2.047 178.242 176.300 -0.175 0.000 0.989 392 D CA 1.819 55.822 54.000 0.006 0.000 0.827 392 D CB -0.642 40.227 40.800 0.115 0.000 0.966 392 D HN 0.177 nan 8.370 nan 0.000 0.456 393 M N -1.145 118.186 119.600 -0.448 0.000 2.108 393 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 393 M C 2.251 178.363 176.300 -0.314 0.000 1.066 393 M CA 1.412 56.219 55.300 -0.822 0.000 1.107 393 M CB -0.487 31.498 32.600 -1.025 0.000 1.356 393 M HN 0.014 nan 8.290 nan 0.000 0.406 394 M N 0.610 120.114 119.600 -0.159 0.000 2.296 394 M HA -0.131 4.349 4.480 -0.000 0.000 0.265 394 M C 2.175 178.414 176.300 -0.102 0.000 1.064 394 M CA 1.644 56.875 55.300 -0.115 0.000 1.109 394 M CB -0.236 32.374 32.600 0.017 0.000 1.396 394 M HN 0.361 nan 8.290 nan 0.000 0.430 395 Q N -1.247 118.516 119.800 -0.062 0.000 2.123 395 Q HA -0.171 4.169 4.340 -0.000 0.000 0.199 395 Q C 1.817 177.786 176.000 -0.051 0.000 0.966 395 Q CA 1.743 57.525 55.803 -0.034 0.000 0.845 395 Q CB -0.548 28.193 28.738 0.005 0.000 0.907 395 Q HN 0.696 nan 8.270 nan 0.000 0.439 396 Y N -0.168 120.022 120.300 -0.183 0.000 2.224 396 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 396 Y C 1.895 177.662 175.900 -0.222 0.000 1.146 396 Y CA 1.704 59.710 58.100 -0.157 0.000 1.182 396 Y CB -0.328 38.048 38.460 -0.141 0.000 0.983 396 Y HN 0.173 nan 8.280 nan 0.000 0.524 397 A N 0.552 123.208 122.820 -0.273 0.000 1.855 397 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 397 A C 2.215 179.579 177.584 -0.367 0.000 1.191 397 A CA 1.956 53.641 52.037 -0.585 0.000 0.613 397 A CB -0.803 17.395 19.000 -1.337 0.000 0.829 397 A HN 0.520 nan 8.150 nan 0.000 0.442 398 K N -0.499 119.781 120.400 -0.200 0.000 2.209 398 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 398 K C 2.103 178.642 176.600 -0.102 0.000 1.048 398 K CA 1.292 57.544 56.287 -0.059 0.000 0.940 398 K CB -0.150 32.346 32.500 -0.006 0.000 0.729 398 K HN 0.412 nan 8.250 nan 0.000 0.451 399 R N -0.335 120.061 120.500 -0.173 0.000 2.119 399 R HA 0.035 4.375 4.340 -0.000 0.000 0.222 399 R C 2.297 178.453 176.300 -0.239 0.000 1.088 399 R CA 0.947 56.935 56.100 -0.187 0.000 0.984 399 R CB -0.170 30.014 30.300 -0.192 0.000 0.884 399 R HN 0.268 nan 8.270 nan 0.000 0.447 400 A N 0.579 123.191 122.820 -0.346 0.000 1.933 400 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 400 A C 2.131 179.618 177.584 -0.162 0.000 1.175 400 A CA 1.899 53.748 52.037 -0.314 0.000 0.628 400 A CB -0.271 18.499 19.000 -0.383 0.000 0.814 400 A HN 0.281 nan 8.150 nan 0.000 0.444 401 V N -2.441 117.413 119.914 -0.100 0.000 3.212 401 V HA 0.236 4.356 4.120 -0.000 0.000 0.244 401 V C 1.337 177.413 176.094 -0.029 0.000 1.151 401 V CA 0.455 62.737 62.300 -0.030 0.000 1.119 401 V CB -1.174 30.681 31.823 0.055 0.000 0.838 401 V HN 0.590 nan 8.190 nan 0.000 0.470 402 M N 1.856 121.437 119.600 -0.032 0.000 2.228 402 M HA 0.285 4.765 4.480 -0.000 0.000 0.303 402 M C 1.394 177.670 176.300 -0.040 0.000 1.099 402 M CA 1.427 56.709 55.300 -0.030 0.000 1.171 402 M CB 0.285 32.867 32.600 -0.031 0.000 1.412 402 M HN 1.046 nan 8.290 nan 0.000 0.447 403 S N -0.181 115.499 115.700 -0.033 0.000 2.156 403 S HA -0.205 4.265 4.470 -0.000 0.000 0.234 403 S C 0.042 174.622 174.600 -0.034 0.000 1.141 403 S CA 1.044 59.224 58.200 -0.034 0.000 1.592 403 S CB -1.941 61.234 63.200 -0.041 0.000 2.054 403 S HN 0.819 nan 8.310 nan 0.000 0.586 404 L N 2.452 123.653 121.223 -0.036 0.000 2.584 404 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 404 L C 0.917 177.773 176.870 -0.024 0.000 1.195 404 L CA 0.764 55.586 54.840 -0.031 0.000 0.920 404 L CB 0.217 42.259 42.059 -0.029 0.000 1.173 404 L HN 0.567 nan 8.230 nan 0.000 0.489 405 Q N 1.273 121.060 119.800 -0.021 0.000 2.572 405 Q HA 0.495 4.835 4.340 -0.000 0.000 0.284 405 Q C 0.555 176.546 176.000 -0.015 0.000 1.091 405 Q CA -0.407 55.385 55.803 -0.017 0.000 0.840 405 Q CB 1.701 30.429 28.738 -0.016 0.000 1.433 405 Q HN 0.729 nan 8.270 nan 0.000 0.471 406 G N 0.908 109.700 108.800 -0.013 0.000 2.338 406 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.296 406 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.296 406 G C -0.455 174.439 174.900 -0.010 0.000 1.040 406 G CA 0.117 45.210 45.100 -0.012 0.000 1.004 406 G HN 0.268 nan 8.290 nan 0.000 0.509 407 L N -0.230 120.988 121.223 -0.008 0.000 2.305 407 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 407 L C 1.261 178.131 176.870 0.000 0.000 1.085 407 L CA -0.726 54.112 54.840 -0.004 0.000 0.813 407 L CB 0.832 42.889 42.059 -0.003 0.000 1.157 407 L HN 0.260 nan 8.230 nan 0.000 0.436 408 R N 1.844 122.346 120.500 0.004 0.000 2.459 408 R HA 0.259 4.599 4.340 -0.000 0.000 0.281 408 R C -0.328 175.981 176.300 0.014 0.000 1.050 408 R CA -0.712 55.392 56.100 0.006 0.000 1.055 408 R CB 1.069 31.371 30.300 0.004 0.000 1.045 408 R HN 0.493 nan 8.270 nan 0.000 0.495 409 E N 1.520 121.727 120.200 0.012 0.000 2.408 409 E HA -0.073 4.277 4.350 -0.000 0.000 0.259 409 E C 0.011 176.625 176.600 0.023 0.000 1.110 409 E CA -0.037 56.373 56.400 0.016 0.000 0.929 409 E CB 0.462 30.168 29.700 0.010 0.000 0.971 409 E HN 0.353 nan 8.360 nan 0.000 0.438 410 K N 0.598 121.013 120.400 0.026 0.000 3.193 410 K HA -0.191 4.129 4.320 -0.000 0.000 0.294 410 K C -0.639 175.992 176.600 0.052 0.000 1.185 410 K CA 1.270 57.575 56.287 0.029 0.000 0.866 410 K CB -2.073 30.441 32.500 0.023 0.000 1.227 410 K HN 0.776 nan 8.250 nan 0.000 0.467 411 T N -1.920 112.670 114.554 0.061 0.000 2.934 411 T HA 0.467 4.816 4.350 -0.000 0.000 0.283 411 T C 1.720 176.491 174.700 0.119 0.000 1.005 411 T CA -0.323 61.825 62.100 0.080 0.000 1.041 411 T CB 1.229 70.130 68.868 0.054 0.000 1.042 411 T HN 0.151 nan 8.240 nan 0.000 0.505 412 I N 0.393 121.042 120.570 0.132 0.000 2.423 412 I HA 0.154 4.324 4.170 -0.000 0.000 0.254 412 I C 2.164 178.363 176.117 0.136 0.000 1.151 412 I CA 1.427 62.826 61.300 0.165 0.000 1.421 412 I CB -1.242 36.773 38.000 0.025 0.000 1.079 412 I HN 0.752 nan 8.210 nan 0.000 0.431 413 G N 1.285 110.127 108.800 0.070 0.000 2.511 413 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.216 413 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.216 413 G C 1.673 176.602 174.900 0.048 0.000 1.218 413 G CA 1.088 46.213 45.100 0.041 0.000 0.788 413 G HN 0.535 nan 8.290 nan 0.000 0.560 414 K N -0.644 119.787 120.400 0.052 0.000 2.211 414 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 414 K C 2.066 178.690 176.600 0.040 0.000 1.047 414 K CA 1.337 57.644 56.287 0.034 0.000 0.935 414 K CB -0.387 32.134 32.500 0.034 0.000 0.728 414 K HN 0.501 nan 8.250 nan 0.000 0.452 415 Y N 0.154 120.432 120.300 -0.036 0.000 2.130 415 Y HA -0.157 4.393 4.550 -0.000 0.000 0.287 415 Y C 2.138 177.970 175.900 -0.113 0.000 1.124 415 Y CA 1.761 59.822 58.100 -0.064 0.000 1.118 415 Y CB -0.507 37.957 38.460 0.006 0.000 0.994 415 Y HN 0.114 nan 8.280 nan 0.000 0.497 416 A N 0.715 123.446 122.820 -0.149 0.000 1.892 416 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 416 A C 2.205 179.657 177.584 -0.220 0.000 1.188 416 A CA 2.409 54.299 52.037 -0.244 0.000 0.631 416 A CB -0.951 18.103 19.000 0.090 0.000 0.822 416 A HN 0.593 nan 8.150 nan 0.000 0.447 417 K N -0.469 119.869 120.400 -0.103 0.000 2.147 417 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 417 K C 2.052 178.579 176.600 -0.122 0.000 1.049 417 K CA 1.728 57.979 56.287 -0.060 0.000 0.936 417 K CB -0.199 32.280 32.500 -0.035 0.000 0.722 417 K HN 0.376 nan 8.250 nan 0.000 0.446 418 S N 0.296 115.869 115.700 -0.211 0.000 2.395 418 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 418 S C 1.651 176.051 174.600 -0.333 0.000 1.027 418 S CA 1.012 59.081 58.200 -0.218 0.000 0.965 418 S CB -0.171 62.914 63.200 -0.193 0.000 0.812 418 S HN 0.379 nan 8.310 nan 0.000 0.482 419 E N 0.584 120.404 120.200 -0.635 0.000 2.150 419 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 419 E C 1.140 177.359 176.600 -0.636 0.000 0.985 419 E CA 1.372 57.263 56.400 -0.848 0.000 0.814 419 E CB -0.079 28.713 29.700 -1.513 0.000 0.752 419 E HN 0.647 nan 8.360 nan 0.000 0.466 420 F N -1.053 118.809 119.950 -0.147 0.000 2.557 420 F HA 0.195 4.722 4.527 -0.000 0.000 0.278 420 F C 0.832 176.589 175.800 -0.072 0.000 1.051 420 F CA -0.535 57.410 58.000 -0.092 0.000 1.357 420 F CB 0.399 39.346 39.000 -0.090 0.000 1.104 420 F HN -0.179 nan 8.300 nan 0.000 0.654 421 D N 2.852 123.304 120.400 0.088 0.000 2.352 421 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 421 D C -0.556 175.749 176.300 0.009 0.000 1.224 421 D CA 0.406 54.427 54.000 0.036 0.000 0.879 421 D CB 0.063 40.869 40.800 0.010 0.000 1.057 421 D HN 0.403 nan 8.370 nan 0.000 0.491 422 K N 0.000 120.410 120.400 0.017 0.000 2.780 422 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 422 K CA 0.000 56.291 56.287 0.006 0.000 0.838 422 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543