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_B 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 DNKYTPDXXX XXXTTNAPPQ 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 0.980 120.894 119.914 -0.000 0.000 2.626 3 V HA 0.060 4.181 4.120 0.000 0.000 0.252 3 V C 1.280 177.374 176.094 -0.000 0.000 1.067 3 V CA 1.753 64.052 62.300 -0.000 0.000 1.081 3 V CB -0.156 31.666 31.823 -0.000 0.000 0.686 3 V HN 0.562 nan 8.190 nan 0.000 0.468 4 T N 1.368 115.922 114.554 -0.000 0.000 2.963 4 T HA 0.523 4.873 4.350 0.000 0.000 0.328 4 T C -0.816 173.884 174.700 0.000 0.000 1.048 4 T CA -0.297 61.803 62.100 0.000 0.000 1.033 4 T CB 0.734 69.602 68.868 0.000 0.000 1.010 4 T HN -0.028 nan 8.240 nan 0.000 0.469 5 V N 6.333 126.247 119.914 0.000 0.000 2.644 5 V HA 0.666 4.786 4.120 0.000 0.000 0.295 5 V C 0.120 176.214 176.094 0.001 0.000 1.053 5 V CA -0.576 61.725 62.300 0.000 0.000 0.987 5 V CB 1.468 33.292 31.823 0.000 0.000 1.006 5 V HN 0.901 nan 8.190 nan 0.000 0.472 6 K N 2.845 123.245 120.400 0.001 0.000 2.502 6 K HA 0.720 5.040 4.320 0.000 0.000 0.257 6 K C -0.858 175.743 176.600 0.001 0.000 0.938 6 K CA -1.148 55.140 56.287 0.001 0.000 0.819 6 K CB 2.221 34.721 32.500 0.001 0.000 1.333 6 K HN 0.417 nan 8.250 nan 0.000 0.434 7 R N 2.396 122.897 120.500 0.001 0.000 2.543 7 R HA 0.121 4.462 4.340 0.000 0.000 0.277 7 R C 1.324 177.625 176.300 0.001 0.000 1.074 7 R CA -0.018 56.083 56.100 0.001 0.000 1.076 7 R CB 0.374 30.674 30.300 0.001 0.000 0.993 7 R HN 0.903 nan 8.270 nan 0.000 0.459 8 I N 2.646 123.217 120.570 0.001 0.000 2.277 8 I HA -0.057 4.113 4.170 0.000 0.000 0.243 8 I C 1.583 177.701 176.117 0.001 0.000 1.094 8 I CA 0.955 62.256 61.300 0.001 0.000 1.393 8 I CB -0.346 37.654 38.000 0.002 0.000 1.078 8 I HN 0.661 nan 8.210 nan 0.000 0.417 9 I N 3.945 124.516 120.570 0.001 0.000 2.127 9 I HA -0.321 3.849 4.170 0.000 0.000 0.241 9 I C 1.950 178.068 176.117 0.001 0.000 1.075 9 I CA 2.489 63.790 61.300 0.001 0.000 1.334 9 I CB -0.760 37.241 38.000 0.001 0.000 1.040 9 I HN 0.638 nan 8.210 nan 0.000 0.405 10 D N -1.177 119.224 120.400 0.001 0.000 2.354 10 D HA -0.079 4.561 4.640 0.000 0.000 0.209 10 D C 0.911 177.211 176.300 0.001 0.000 1.015 10 D CA 0.260 54.261 54.000 0.001 0.000 0.867 10 D CB -0.633 40.168 40.800 0.001 0.000 0.933 10 D HN 0.463 nan 8.370 nan 0.000 0.520 11 N N 0.429 119.130 118.700 0.001 0.000 2.740 11 N HA -0.156 4.584 4.740 0.000 0.000 0.248 11 N C -0.885 174.626 175.510 0.001 0.000 1.062 11 N CA 1.187 54.238 53.050 0.001 0.000 0.704 11 N CB -1.355 37.133 38.487 0.001 0.000 0.968 11 N HN 0.609 nan 8.380 nan 0.000 0.547 12 T N -2.950 111.604 114.554 0.001 0.000 2.928 12 T HA 0.626 4.976 4.350 0.000 0.000 0.284 12 T C 1.021 175.721 174.700 0.001 0.000 1.008 12 T CA -0.797 61.303 62.100 0.001 0.000 1.057 12 T CB 2.358 71.226 68.868 0.001 0.000 1.018 12 T HN 0.003 nan 8.240 nan 0.000 0.493 13 V N 2.419 122.333 119.914 0.001 0.000 3.319 13 V HA 0.465 4.585 4.120 0.000 0.000 0.303 13 V C 0.501 176.595 176.094 0.000 0.000 1.094 13 V CA -0.672 61.628 62.300 0.000 0.000 1.106 13 V CB 0.709 32.532 31.823 0.000 0.000 1.099 13 V HN 0.975 nan 8.190 nan 0.000 0.476 14 I N 0.701 121.271 120.570 0.000 0.000 2.775 14 I HA 0.464 4.634 4.170 0.000 0.000 0.295 14 I C -1.388 174.729 176.117 -0.000 0.000 1.287 14 I CA -0.625 60.675 61.300 0.000 0.000 1.029 14 I CB 2.295 40.295 38.000 0.000 0.000 1.282 14 I HN 0.341 nan 8.210 nan 0.000 0.426 15 V N 7.599 127.513 119.914 -0.000 0.000 2.275 15 V HA 0.353 4.473 4.120 0.000 0.000 0.272 15 V C -2.266 173.828 176.094 -0.001 0.000 1.028 15 V CA -1.512 60.788 62.300 -0.001 0.000 0.810 15 V CB 0.602 32.424 31.823 -0.001 0.000 1.043 15 V HN 0.579 nan 8.190 nan 0.000 0.453 16 P HA 0.206 nan 4.420 nan 0.000 0.264 16 P C -0.456 176.843 177.300 -0.002 0.000 1.229 16 P CA 0.193 63.292 63.100 -0.002 0.000 0.780 16 P CB 0.183 31.882 31.700 -0.002 0.000 0.808 17 K N 3.717 124.115 120.400 -0.002 0.000 2.395 17 K HA 0.865 5.185 4.320 0.000 0.000 0.247 17 K C -0.745 175.853 176.600 -0.004 0.000 0.973 17 K CA -1.216 55.069 56.287 -0.003 0.000 0.828 17 K CB 2.204 34.703 32.500 -0.002 0.000 1.272 17 K HN 0.311 nan 8.250 nan 0.000 0.439 18 L N -2.190 119.031 121.223 -0.004 0.000 2.518 18 L HA 0.585 4.925 4.340 0.000 0.000 0.257 18 L C -2.715 174.152 176.870 -0.005 0.000 0.980 18 L CA -2.235 52.602 54.840 -0.005 0.000 0.837 18 L CB 1.186 43.241 42.059 -0.007 0.000 1.410 18 L HN 0.409 nan 8.230 nan 0.000 0.410 19 P HA 0.088 nan 4.420 nan 0.000 0.257 19 P C 0.130 177.427 177.300 -0.005 0.000 1.144 19 P CA 0.473 63.570 63.100 -0.004 0.000 0.761 19 P CB 0.365 32.062 31.700 -0.005 0.000 0.734 20 A N 3.342 126.159 122.820 -0.004 0.000 2.364 20 A HA 0.247 4.567 4.320 0.000 0.000 0.258 20 A C 0.637 178.217 177.584 -0.006 0.000 1.131 20 A CA 0.143 52.177 52.037 -0.005 0.000 0.800 20 A CB 0.026 19.024 19.000 -0.003 0.000 1.086 20 A HN 0.600 nan 8.150 nan 0.000 0.508 21 N N -1.195 117.502 118.700 -0.006 0.000 2.785 21 N HA 0.238 4.978 4.740 0.000 0.000 0.224 21 N C -0.195 175.311 175.510 -0.007 0.000 1.448 21 N CA -0.171 52.875 53.050 -0.007 0.000 0.748 21 N CB 0.504 38.985 38.487 -0.010 0.000 1.385 21 N HN 0.580 nan 8.380 nan 0.000 0.538 22 E N 0.422 120.619 120.200 -0.005 0.000 2.029 22 E HA -0.061 4.289 4.350 0.000 0.000 0.217 22 E C -0.374 176.222 176.600 -0.007 0.000 0.903 22 E CA 1.045 57.443 56.400 -0.004 0.000 1.062 22 E CB -0.098 29.602 29.700 -0.001 0.000 0.908 22 E HN 0.604 nan 8.360 nan 0.000 0.569 23 D N 1.123 121.520 120.400 -0.006 0.000 7.440 23 D HA -0.150 4.490 4.640 0.000 0.000 0.167 23 D C -2.334 173.956 176.300 -0.016 0.000 1.214 23 D CA -0.052 53.942 54.000 -0.009 0.000 0.876 23 D CB -1.095 39.698 40.800 -0.010 0.000 1.561 23 D HN -0.074 nan 8.370 nan 0.000 0.883 24 P HA 0.067 nan 4.420 nan 0.000 0.271 24 P C 0.347 177.622 177.300 -0.042 0.000 1.238 24 P CA -0.490 62.602 63.100 -0.014 0.000 0.794 24 P CB 0.461 32.166 31.700 0.008 0.000 0.959 25 V N -1.766 118.103 119.914 -0.075 0.000 3.336 25 V HA 0.421 4.541 4.120 0.000 0.000 0.304 25 V C 0.077 176.088 176.094 -0.139 0.000 1.073 25 V CA -0.348 61.850 62.300 -0.171 0.000 1.074 25 V CB 0.280 31.899 31.823 -0.340 0.000 1.161 25 V HN 0.421 nan 8.190 nan 0.000 0.460 26 E N -0.229 119.847 120.200 -0.207 0.000 2.281 26 E HA 0.461 4.811 4.350 0.000 0.000 0.266 26 E C -1.910 174.626 176.600 -0.106 0.000 0.893 26 E CA -0.439 55.918 56.400 -0.071 0.000 0.798 26 E CB 1.872 31.565 29.700 -0.012 0.000 1.245 26 E HN 0.685 nan 8.360 nan 0.000 0.410 27 Y N 2.018 122.352 120.300 0.057 0.000 2.335 27 Y HA 0.178 4.729 4.550 0.000 0.000 0.323 27 Y C -1.468 174.513 175.900 0.134 0.000 1.224 27 Y CA -1.911 56.261 58.100 0.119 0.000 1.241 27 Y CB 0.366 38.914 38.460 0.146 0.000 1.235 27 Y HN 0.457 nan 8.280 nan 0.000 0.492 28 P HA -0.284 nan 4.420 nan 0.000 0.210 28 P C 1.292 178.680 177.300 0.147 0.000 1.185 28 P CA 2.684 65.849 63.100 0.109 0.000 0.924 28 P CB -0.088 31.687 31.700 0.125 0.000 0.786 29 A N 0.280 123.268 122.820 0.280 0.000 1.882 29 A HA -0.275 4.045 4.320 0.000 0.000 0.220 29 A C 1.583 179.404 177.584 0.394 0.000 1.253 29 A CA 2.641 54.968 52.037 0.484 0.000 0.664 29 A CB -2.035 17.326 19.000 0.603 0.000 0.838 29 A HN 0.184 nan 8.150 nan 0.000 0.460 30 D N -2.233 118.356 120.400 0.314 0.000 2.413 30 D HA 0.054 4.694 4.640 0.000 0.000 0.262 30 D C 0.619 177.052 176.300 0.221 0.000 1.254 30 D CA 0.822 54.960 54.000 0.230 0.000 0.942 30 D CB -0.301 40.613 40.800 0.191 0.000 0.937 30 D HN 0.751 nan 8.370 nan 0.000 0.508 31 Y N -1.436 118.896 120.300 0.054 0.000 2.572 31 Y HA 0.194 4.744 4.550 0.000 0.000 0.274 31 Y C 0.922 176.701 175.900 -0.202 0.000 1.135 31 Y CA -0.148 57.890 58.100 -0.104 0.000 1.230 31 Y CB -0.071 38.255 38.460 -0.224 0.000 1.293 31 Y HN -0.155 nan 8.280 nan 0.000 0.501 32 F N 1.644 121.623 119.950 0.049 0.000 2.816 32 F HA 0.211 4.738 4.527 0.000 0.000 0.302 32 F C 1.613 177.384 175.800 -0.048 0.000 1.178 32 F CA 0.578 58.543 58.000 -0.057 0.000 1.421 32 F CB -0.044 39.014 39.000 0.097 0.000 1.114 32 F HN -0.014 nan 8.300 nan 0.000 0.573 33 R N -0.262 120.288 120.500 0.082 0.000 2.317 33 R HA 0.080 4.421 4.340 0.000 0.000 0.208 33 R C 1.232 177.504 176.300 -0.047 0.000 0.914 33 R CA 0.310 56.438 56.100 0.048 0.000 1.060 33 R CB 0.149 30.494 30.300 0.074 0.000 1.015 33 R HN 0.331 nan 8.270 nan 0.000 0.498 34 K N -0.486 119.808 120.400 -0.176 0.000 2.313 34 K HA 0.115 4.435 4.320 0.000 0.000 0.215 34 K C 0.859 177.311 176.600 -0.246 0.000 1.109 34 K CA 0.293 56.447 56.287 -0.223 0.000 0.895 34 K CB 0.362 32.672 32.500 -0.318 0.000 1.234 34 K HN -0.110 nan 8.250 nan 0.000 0.463 35 S N 0.249 115.691 115.700 -0.431 0.000 2.607 35 S HA 0.384 4.854 4.470 0.000 0.000 0.303 35 S C -0.373 174.115 174.600 -0.186 0.000 1.086 35 S CA -0.593 57.412 58.200 -0.326 0.000 0.995 35 S CB 1.729 64.675 63.200 -0.424 0.000 1.084 35 S HN 0.051 nan 8.310 nan 0.000 0.507 36 K N 1.282 121.663 120.400 -0.032 0.000 2.514 36 K HA 0.307 4.627 4.320 0.000 0.000 0.207 36 K C -0.529 176.150 176.600 0.132 0.000 1.035 36 K CA -0.131 56.241 56.287 0.141 0.000 1.113 36 K CB 0.278 32.840 32.500 0.103 0.000 0.846 36 K HN 0.746 nan 8.250 nan 0.000 0.491 37 E N 0.069 120.285 120.200 0.026 0.000 2.343 37 E HA 0.223 4.573 4.350 0.000 0.000 0.278 37 E C -0.798 175.757 176.600 -0.075 0.000 0.910 37 E CA -1.051 55.342 56.400 -0.012 0.000 0.757 37 E CB 1.104 30.777 29.700 -0.043 0.000 1.218 37 E HN 0.088 nan 8.360 nan 0.000 0.435 38 I N -0.663 119.824 120.570 -0.138 0.000 2.316 38 I HA 0.353 4.523 4.170 0.000 0.000 0.286 38 I C -2.396 173.622 176.117 -0.165 0.000 1.107 38 I CA -2.416 58.760 61.300 -0.206 0.000 1.219 38 I CB 0.467 38.173 38.000 -0.491 0.000 1.455 38 I HN 0.202 nan 8.210 nan 0.000 0.498 39 P HA 0.013 nan 4.420 nan 0.000 0.264 39 P C -0.513 176.573 177.300 -0.356 0.000 1.229 39 P CA 0.184 63.087 63.100 -0.328 0.000 0.780 39 P CB 1.123 32.572 31.700 -0.419 0.000 0.808 40 L N 5.910 126.975 121.223 -0.262 0.000 2.353 40 L HA 0.276 4.616 4.340 0.000 0.000 0.269 40 L C -0.238 176.542 176.870 -0.149 0.000 1.085 40 L CA -1.153 53.636 54.840 -0.087 0.000 0.938 40 L CB -0.245 41.873 42.059 0.098 0.000 1.312 40 L HN 0.275 nan 8.230 nan 0.000 0.429 41 Y N 4.732 125.042 120.300 0.017 0.000 2.754 41 Y HA 0.120 4.670 4.550 0.000 0.000 0.349 41 Y C 0.442 176.322 175.900 -0.034 0.000 1.179 41 Y CA 0.186 58.275 58.100 -0.019 0.000 1.538 41 Y CB -0.185 38.267 38.460 -0.013 0.000 1.200 41 Y HN 0.348 nan 8.280 nan 0.000 0.522 42 I N 3.389 123.954 120.570 -0.008 0.000 2.498 42 I HA 0.240 4.410 4.170 0.000 0.000 0.290 42 I C -0.146 175.897 176.117 -0.122 0.000 1.032 42 I CA -0.663 60.591 61.300 -0.077 0.000 1.073 42 I CB 2.014 39.895 38.000 -0.198 0.000 1.251 42 I HN 0.590 nan 8.210 nan 0.000 0.426 43 N N 2.037 120.695 118.700 -0.070 0.000 2.418 43 N HA 0.001 4.741 4.740 0.000 0.000 0.199 43 N C 0.462 175.932 175.510 -0.066 0.000 1.044 43 N CA 0.921 53.940 53.050 -0.052 0.000 0.943 43 N CB 0.009 38.480 38.487 -0.026 0.000 1.154 43 N HN 0.609 nan 8.380 nan 0.000 0.467 44 T N 0.128 114.663 114.554 -0.031 0.000 3.455 44 T HA 0.172 4.522 4.350 0.000 0.000 0.286 44 T C 0.093 174.763 174.700 -0.050 0.000 1.157 44 T CA -0.280 61.819 62.100 -0.001 0.000 1.090 44 T CB -0.536 68.385 68.868 0.088 0.000 1.112 44 T HN -0.028 nan 8.240 nan 0.000 0.779 45 T N 3.600 118.091 114.554 -0.106 0.000 3.928 45 T HA 0.083 4.433 4.350 0.000 0.000 0.247 45 T C 0.510 175.168 174.700 -0.070 0.000 0.955 45 T CA 0.089 62.108 62.100 -0.136 0.000 0.935 45 T CB -0.512 68.252 68.868 -0.174 0.000 1.180 45 T HN 0.502 nan 8.240 nan 0.000 0.660 46 K N 0.543 120.922 120.400 -0.035 0.000 2.288 46 K HA 0.572 4.892 4.320 0.000 0.000 0.234 46 K C 0.604 177.183 176.600 -0.035 0.000 1.037 46 K CA -0.722 55.552 56.287 -0.021 0.000 0.914 46 K CB 0.338 32.844 32.500 0.010 0.000 1.197 46 K HN -0.038 nan 8.250 nan 0.000 0.471 47 S N 0.277 115.949 115.700 -0.047 0.000 2.631 47 S HA -0.110 4.360 4.470 0.000 0.000 0.311 47 S C 0.808 175.360 174.600 -0.079 0.000 1.254 47 S CA -0.034 58.125 58.200 -0.067 0.000 1.039 47 S CB 0.012 63.157 63.200 -0.091 0.000 0.753 47 S HN 0.516 nan 8.310 nan 0.000 0.494 48 L N 5.117 126.308 121.223 -0.052 0.000 2.130 48 L HA 0.166 4.506 4.340 0.000 0.000 0.200 48 L C 2.474 179.321 176.870 -0.039 0.000 1.075 48 L CA 2.191 57.017 54.840 -0.023 0.000 0.768 48 L CB -1.319 40.736 42.059 -0.008 0.000 0.933 48 L HN 0.795 nan 8.230 nan 0.000 0.451 49 S N -0.281 115.389 115.700 -0.051 0.000 2.393 49 S HA -0.322 4.148 4.470 0.000 0.000 0.234 49 S C 1.755 176.275 174.600 -0.134 0.000 1.064 49 S CA 2.157 60.317 58.200 -0.066 0.000 1.088 49 S CB -0.607 62.559 63.200 -0.057 0.000 0.939 49 S HN 0.663 nan 8.310 nan 0.000 0.448 50 D N 0.632 120.911 120.400 -0.203 0.000 2.088 50 D HA -0.052 4.588 4.640 0.000 0.000 0.191 50 D C 2.019 177.937 176.300 -0.637 0.000 0.992 50 D CA 1.384 55.134 54.000 -0.417 0.000 0.831 50 D CB -0.586 39.946 40.800 -0.446 0.000 0.973 50 D HN 0.378 nan 8.370 nan 0.000 0.447 51 L N 0.391 121.324 121.223 -0.483 0.000 2.043 51 L HA -0.196 4.144 4.340 0.000 0.000 0.212 51 L C 2.578 179.308 176.870 -0.232 0.000 1.075 51 L CA 1.097 55.734 54.840 -0.339 0.000 0.752 51 L CB -0.312 41.740 42.059 -0.012 0.000 0.891 51 L HN 0.062 nan 8.230 nan 0.000 0.432 52 R N 0.037 120.449 120.500 -0.147 0.000 2.133 52 R HA -0.197 4.143 4.340 0.000 0.000 0.247 52 R C 2.075 178.194 176.300 -0.301 0.000 1.151 52 R CA 1.703 57.599 56.100 -0.341 0.000 0.971 52 R CB -0.437 29.804 30.300 -0.098 0.000 0.866 52 R HN 0.456 nan 8.270 nan 0.000 0.447 53 G N -0.662 108.020 108.800 -0.197 0.000 2.396 53 G HA2 -0.214 3.746 3.960 0.000 0.000 0.214 53 G HA3 -0.214 3.746 3.960 0.000 0.000 0.214 53 G C 0.928 175.848 174.900 0.035 0.000 1.166 53 G CA 0.163 45.229 45.100 -0.058 0.000 0.793 53 G HN 0.278 nan 8.290 nan 0.000 0.533 54 Y N 1.232 121.424 120.300 -0.180 0.000 2.315 54 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 54 Y C 2.907 178.687 175.900 -0.200 0.000 1.154 54 Y CA 0.643 58.590 58.100 -0.255 0.000 1.229 54 Y CB -0.747 37.400 38.460 -0.523 0.000 0.980 54 Y HN 0.197 nan 8.280 nan 0.000 0.540 55 V N -3.405 116.480 119.914 -0.049 0.000 2.672 55 V HA -0.118 4.002 4.120 0.000 0.000 0.242 55 V C 1.993 178.068 176.094 -0.032 0.000 1.059 55 V CA 0.602 62.857 62.300 -0.075 0.000 1.081 55 V CB -1.392 30.296 31.823 -0.225 0.000 0.752 55 V HN 0.249 nan 8.190 nan 0.000 0.472 56 Y N 1.335 121.516 120.300 -0.199 0.000 2.097 56 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 56 Y C 2.864 178.721 175.900 -0.072 0.000 1.152 56 Y CA 2.431 60.446 58.100 -0.142 0.000 1.136 56 Y CB 0.048 38.425 38.460 -0.138 0.000 0.975 56 Y HN 0.252 nan 8.280 nan 0.000 0.498 57 Q N -0.106 119.615 119.800 -0.131 0.000 2.083 57 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 57 Q C 2.411 178.345 176.000 -0.109 0.000 0.969 57 Q CA 1.549 57.243 55.803 -0.182 0.000 0.838 57 Q CB -0.734 27.957 28.738 -0.077 0.000 0.900 57 Q HN 0.605 nan 8.270 nan 0.000 0.436 58 G N -0.314 108.463 108.800 -0.039 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 1.188 176.106 174.900 0.031 0.000 1.127 58 G CA 0.678 45.783 45.100 0.009 0.000 0.766 58 G HN 0.305 nan 8.290 nan 0.000 0.552 59 L N -0.720 120.508 121.223 0.008 0.000 2.249 59 L HA 0.186 4.526 4.340 0.000 0.000 0.207 59 L C 2.068 178.910 176.870 -0.047 0.000 1.090 59 L CA 0.424 55.287 54.840 0.040 0.000 0.802 59 L CB 0.030 42.134 42.059 0.075 0.000 0.947 59 L HN 0.015 nan 8.230 nan 0.000 0.453 60 K N 0.831 121.142 120.400 -0.148 0.000 2.878 60 K HA 0.034 4.354 4.320 0.000 0.000 0.242 60 K C -0.297 176.236 176.600 -0.111 0.000 0.985 60 K CA 0.029 56.204 56.287 -0.187 0.000 1.168 60 K CB -0.261 32.061 32.500 -0.296 0.000 0.993 60 K HN 0.345 nan 8.250 nan 0.000 0.476 61 S N -4.038 111.629 115.700 -0.056 0.000 2.597 61 S HA 0.185 4.655 4.470 0.000 0.000 0.274 61 S C 0.633 175.240 174.600 0.013 0.000 1.132 61 S CA -0.808 57.377 58.200 -0.025 0.000 0.835 61 S CB 0.820 64.002 63.200 -0.031 0.000 1.092 61 S HN 0.089 nan 8.310 nan 0.000 0.457 62 G N 0.622 109.432 108.800 0.016 0.000 2.653 62 G HA2 0.097 4.057 3.960 0.000 0.000 0.212 62 G HA3 0.097 4.057 3.960 0.000 0.000 0.212 62 G C 0.124 175.055 174.900 0.052 0.000 1.138 62 G CA 0.593 45.712 45.100 0.032 0.000 0.782 62 G HN 1.101 nan 8.290 nan 0.000 0.535 63 N N -0.852 117.882 118.700 0.056 0.000 2.576 63 N HA 0.424 5.164 4.740 0.000 0.000 0.269 63 N C -1.656 173.914 175.510 0.101 0.000 1.058 63 N CA -0.844 52.250 53.050 0.074 0.000 0.860 63 N CB 2.014 40.527 38.487 0.043 0.000 1.249 63 N HN -0.104 nan 8.380 nan 0.000 0.525 64 V N 1.012 121.027 119.914 0.169 0.000 2.623 64 V HA 0.581 4.702 4.120 0.000 0.000 0.304 64 V C -0.399 175.831 176.094 0.227 0.000 1.054 64 V CA -0.650 61.769 62.300 0.199 0.000 0.882 64 V CB 1.821 33.779 31.823 0.225 0.000 1.002 64 V HN 0.802 nan 8.190 nan 0.000 0.424 65 S N 5.041 120.857 115.700 0.192 0.000 2.531 65 S HA 0.131 4.601 4.470 0.000 0.000 0.279 65 S C 1.094 175.707 174.600 0.022 0.000 1.305 65 S CA 0.019 58.266 58.200 0.078 0.000 1.058 65 S CB 0.776 63.915 63.200 -0.101 0.000 0.899 65 S HN 0.822 nan 8.310 nan 0.000 0.493 66 I N 6.293 126.850 120.570 -0.021 0.000 2.163 66 I HA -0.156 4.014 4.170 0.000 0.000 0.243 66 I C 1.574 177.604 176.117 -0.145 0.000 1.085 66 I CA 1.646 62.816 61.300 -0.217 0.000 1.347 66 I CB -0.588 37.328 38.000 -0.139 0.000 1.044 66 I HN 0.828 nan 8.210 nan 0.000 0.408 67 I N 0.239 120.749 120.570 -0.099 0.000 2.300 67 I HA -0.360 3.810 4.170 0.000 0.000 0.252 67 I C 2.416 178.509 176.117 -0.041 0.000 1.119 67 I CA 1.961 63.206 61.300 -0.091 0.000 1.384 67 I CB -0.986 36.920 38.000 -0.156 0.000 1.062 67 I HN 0.368 nan 8.210 nan 0.000 0.426 68 H N -0.630 118.443 119.070 0.005 0.000 2.307 68 H HA -0.112 4.444 4.556 0.000 0.000 0.303 68 H C 2.405 177.760 175.328 0.045 0.000 1.073 68 H CA 1.614 57.694 56.048 0.053 0.000 1.338 68 H CB -0.176 29.634 29.762 0.080 0.000 1.389 68 H HN 0.270 nan 8.280 nan 0.000 0.503 69 V N 0.189 120.150 119.914 0.078 0.000 2.252 69 V HA -0.318 3.802 4.120 0.000 0.000 0.249 69 V C 1.572 177.724 176.094 0.096 0.000 1.056 69 V CA 2.279 64.580 62.300 0.001 0.000 1.022 69 V CB -0.815 30.771 31.823 -0.396 0.000 0.641 69 V HN 0.470 nan 8.190 nan 0.000 0.445 70 N N 0.713 119.442 118.700 0.048 0.000 2.055 70 N HA -0.261 4.479 4.740 0.000 0.000 0.200 70 N C 2.046 177.628 175.510 0.120 0.000 1.037 70 N CA 2.456 55.574 53.050 0.114 0.000 0.881 70 N CB -0.447 38.090 38.487 0.084 0.000 1.075 70 N HN 0.580 nan 8.380 nan 0.000 0.470 71 S N -0.171 115.591 115.700 0.103 0.000 2.383 71 S HA -0.189 4.281 4.470 0.000 0.000 0.229 71 S C 1.670 176.340 174.600 0.116 0.000 1.030 71 S CA 0.960 59.208 58.200 0.080 0.000 1.002 71 S CB -0.470 62.778 63.200 0.080 0.000 0.829 71 S HN 0.420 nan 8.310 nan 0.000 0.467 72 Y N 2.145 122.472 120.300 0.045 0.000 2.145 72 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 72 Y C 1.880 177.800 175.900 0.033 0.000 1.145 72 Y CA 1.387 59.495 58.100 0.014 0.000 1.148 72 Y CB -0.318 38.135 38.460 -0.012 0.000 0.981 72 Y HN 0.134 nan 8.280 nan 0.000 0.507 73 L N -1.020 120.130 121.223 -0.122 0.000 2.012 73 L HA -0.269 4.071 4.340 0.000 0.000 0.210 73 L C 2.325 179.148 176.870 -0.079 0.000 1.073 73 L CA 1.805 56.553 54.840 -0.154 0.000 0.748 73 L CB -1.072 41.024 42.059 0.063 0.000 0.891 73 L HN 0.285 nan 8.230 nan 0.000 0.431 74 Y N 1.040 121.248 120.300 -0.153 0.000 2.139 74 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 74 Y C 2.335 178.073 175.900 -0.271 0.000 1.179 74 Y CA 1.730 59.618 58.100 -0.354 0.000 1.161 74 Y CB -0.604 37.593 38.460 -0.439 0.000 0.970 74 Y HN 0.119 nan 8.280 nan 0.000 0.511 75 G N -1.103 107.667 108.800 -0.050 0.000 2.404 75 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 75 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 75 G C 1.780 176.571 174.900 -0.183 0.000 1.174 75 G CA 0.812 45.856 45.100 -0.094 0.000 0.780 75 G HN 0.554 nan 8.290 nan 0.000 0.537 76 A N 0.097 122.704 122.820 -0.354 0.000 2.014 76 A HA 0.315 4.635 4.320 0.000 0.000 0.218 76 A C 1.617 179.137 177.584 -0.106 0.000 1.163 76 A CA 0.443 52.311 52.037 -0.281 0.000 0.652 76 A CB -0.167 18.538 19.000 -0.491 0.000 0.808 76 A HN 0.317 nan 8.150 nan 0.000 0.449 77 L N -0.381 120.793 121.223 -0.083 0.000 2.923 77 L HA 0.285 4.625 4.340 0.000 0.000 0.231 77 L C -0.134 176.702 176.870 -0.057 0.000 1.300 77 L CA -0.025 54.807 54.840 -0.014 0.000 1.184 77 L CB 0.034 42.137 42.059 0.075 0.000 1.511 77 L HN 0.136 nan 8.230 nan 0.000 0.448 78 K N 0.595 120.927 120.400 -0.113 0.000 2.896 78 K HA 0.072 4.392 4.320 0.000 0.000 0.210 78 K C -0.088 176.442 176.600 -0.116 0.000 1.116 78 K CA -0.347 55.858 56.287 -0.136 0.000 1.050 78 K CB 0.369 32.785 32.500 -0.140 0.000 0.812 78 K HN 0.246 nan 8.250 nan 0.000 0.462 79 D N 1.201 121.524 120.400 -0.128 0.000 2.483 79 D HA -0.119 4.521 4.640 0.000 0.000 0.261 79 D C 0.612 176.810 176.300 -0.170 0.000 1.318 79 D CA 0.021 53.961 54.000 -0.101 0.000 1.201 79 D CB 0.130 40.885 40.800 -0.075 0.000 1.127 79 D HN 0.166 nan 8.370 nan 0.000 0.519 80 I N 1.157 121.663 120.570 -0.106 0.000 3.387 80 I HA -0.140 4.030 4.170 0.000 0.000 0.298 80 I C 0.864 176.949 176.117 -0.053 0.000 1.311 80 I CA 0.123 61.366 61.300 -0.095 0.000 1.318 80 I CB -0.353 37.618 38.000 -0.049 0.000 1.023 80 I HN 0.105 nan 8.210 nan 0.000 0.540 81 R N 0.890 121.376 120.500 -0.025 0.000 2.694 81 R HA 0.507 4.847 4.340 0.000 0.000 0.268 81 R C 0.379 176.668 176.300 -0.018 0.000 1.061 81 R CA 0.404 56.548 56.100 0.073 0.000 1.133 81 R CB 0.178 30.668 30.300 0.317 0.000 1.020 81 R HN 0.302 nan 8.270 nan 0.000 0.475 82 G N 1.763 110.543 108.800 -0.034 0.000 2.949 82 G HA2 -0.093 3.867 3.960 0.000 0.000 0.658 82 G HA3 -0.093 3.867 3.960 0.000 0.000 0.658 82 G C -1.213 173.787 174.900 0.168 0.000 1.194 82 G CA -1.014 43.868 45.100 -0.362 0.000 1.204 82 G HN 0.288 nan 8.290 nan 0.000 0.524 83 K N 2.225 122.852 120.400 0.378 0.000 2.266 83 K HA 0.445 4.765 4.320 0.000 0.000 0.274 83 K C 1.094 177.871 176.600 0.294 0.000 1.090 83 K CA -0.588 55.870 56.287 0.284 0.000 0.925 83 K CB 0.964 33.557 32.500 0.154 0.000 1.225 83 K HN 0.491 nan 8.250 nan 0.000 0.458 84 L N 4.975 126.368 121.223 0.282 0.000 2.838 84 L HA -0.128 4.213 4.340 0.000 0.000 0.287 84 L C 1.129 178.002 176.870 0.004 0.000 1.124 84 L CA 0.084 54.978 54.840 0.090 0.000 1.091 84 L CB -0.095 42.066 42.059 0.169 0.000 1.448 84 L HN 0.788 nan 8.230 nan 0.000 0.455 85 D N 2.212 122.568 120.400 -0.074 0.000 2.182 85 D HA -0.161 4.479 4.640 0.000 0.000 0.201 85 D C 0.839 177.096 176.300 -0.070 0.000 0.986 85 D CA 1.334 55.295 54.000 -0.065 0.000 0.847 85 D CB 0.409 41.151 40.800 -0.098 0.000 0.942 85 D HN 0.500 nan 8.370 nan 0.000 0.467 86 K N -0.145 120.190 120.400 -0.108 0.000 2.415 86 K HA 0.259 4.579 4.320 0.000 0.000 0.275 86 K C -0.154 176.426 176.600 -0.033 0.000 1.019 86 K CA -0.833 55.402 56.287 -0.086 0.000 1.173 86 K CB 0.587 33.004 32.500 -0.138 0.000 1.602 86 K HN -0.188 nan 8.250 nan 0.000 0.717 87 D N -1.417 118.972 120.400 -0.018 0.000 2.539 87 D HA 0.354 4.994 4.640 0.000 0.000 0.276 87 D C -1.506 174.881 176.300 0.144 0.000 1.206 87 D CA -0.007 54.026 54.000 0.054 0.000 1.081 87 D CB 0.724 41.547 40.800 0.039 0.000 1.142 87 D HN 0.234 nan 8.370 nan 0.000 0.595 88 W N 0.572 121.834 121.300 -0.062 0.000 3.525 88 W HA 0.339 4.999 4.660 -0.000 0.000 0.299 88 W C -1.640 174.838 176.519 -0.067 0.000 1.127 88 W CA -0.597 56.702 57.345 -0.077 0.000 1.282 88 W CB -0.162 29.250 29.460 -0.080 0.000 0.997 88 W HN 0.170 nan 8.180 nan 0.000 0.358 89 S N 1.679 117.494 115.700 0.192 0.000 2.811 89 S HA 0.862 5.332 4.470 0.000 0.000 0.311 89 S C -0.941 173.638 174.600 -0.035 0.000 1.152 89 S CA -0.754 57.440 58.200 -0.011 0.000 0.864 89 S CB 2.341 65.539 63.200 -0.004 0.000 1.226 89 S HN 0.387 nan 8.310 nan 0.000 0.541 90 S N -0.153 115.497 115.700 -0.084 0.000 2.551 90 S HA 0.417 4.887 4.470 0.000 0.000 0.325 90 S C -1.088 173.491 174.600 -0.035 0.000 0.963 90 S CA -0.556 57.583 58.200 -0.103 0.000 0.876 90 S CB -0.658 62.501 63.200 -0.068 0.000 1.132 90 S HN 0.866 nan 8.310 nan 0.000 0.458 91 F N 2.801 122.649 119.950 -0.169 0.000 2.914 91 F HA -0.201 4.326 4.527 0.000 0.000 0.304 91 F C 1.609 177.280 175.800 -0.215 0.000 0.712 91 F CA 1.432 59.270 58.000 -0.269 0.000 1.211 91 F CB -1.395 37.158 39.000 -0.745 0.000 1.515 91 F HN 1.446 nan 8.300 nan 0.000 0.350 92 G N -0.857 107.932 108.800 -0.019 0.000 2.376 92 G HA2 -0.254 3.706 3.960 0.000 0.000 0.208 92 G HA3 -0.254 3.706 3.960 0.000 0.000 0.208 92 G C 0.025 174.927 174.900 0.004 0.000 1.032 92 G CA -0.340 44.765 45.100 0.009 0.000 0.641 92 G HN 0.235 nan 8.290 nan 0.000 0.503 93 I N 3.468 124.034 120.570 -0.007 0.000 2.671 93 I HA 0.186 4.356 4.170 0.000 0.000 0.285 93 I C 0.434 176.535 176.117 -0.027 0.000 1.148 93 I CA -0.707 60.604 61.300 0.019 0.000 1.386 93 I CB 0.062 38.122 38.000 0.100 0.000 1.406 93 I HN 0.165 nan 8.210 nan 0.000 0.540 94 N N 7.172 125.858 118.700 -0.024 0.000 2.482 94 N HA 0.268 5.008 4.740 0.000 0.000 0.260 94 N C 0.921 176.370 175.510 -0.102 0.000 1.236 94 N CA 0.002 53.024 53.050 -0.046 0.000 0.938 94 N CB 1.470 39.947 38.487 -0.016 0.000 1.128 94 N HN 0.486 nan 8.380 nan 0.000 0.448 95 I N -1.243 119.233 120.570 -0.157 0.000 4.770 95 I HA 0.274 4.444 4.170 0.000 0.000 0.327 95 I C 0.608 176.669 176.117 -0.094 0.000 1.271 95 I CA -0.020 61.125 61.300 -0.258 0.000 1.320 95 I CB 0.911 38.461 38.000 -0.750 0.000 1.319 95 I HN 0.544 nan 8.210 nan 0.000 0.462 96 G N 2.085 110.894 108.800 0.014 0.000 2.318 96 G HA2 0.252 4.212 3.960 0.000 0.000 0.306 96 G HA3 0.252 4.212 3.960 0.000 0.000 0.306 96 G C -1.267 173.704 174.900 0.118 0.000 1.696 96 G CA -0.706 44.450 45.100 0.094 0.000 0.905 96 G HN -0.124 nan 8.290 nan 0.000 0.700 97 K N 0.758 121.206 120.400 0.080 0.000 2.583 97 K HA 0.790 5.110 4.320 0.000 0.000 0.263 97 K C 0.937 177.573 176.600 0.061 0.000 1.038 97 K CA -0.302 56.024 56.287 0.065 0.000 1.031 97 K CB 0.897 33.422 32.500 0.042 0.000 1.399 97 K HN 1.015 nan 8.250 nan 0.000 0.531 98 A N 0.956 123.800 122.820 0.040 0.000 2.520 98 A HA 0.145 4.465 4.320 0.000 0.000 0.279 98 A C 1.228 178.837 177.584 0.041 0.000 1.031 98 A CA 1.257 53.312 52.037 0.031 0.000 0.943 98 A CB -2.022 16.990 19.000 0.020 0.000 0.899 98 A HN 0.893 nan 8.150 nan 0.000 0.508 99 G N 2.000 110.829 108.800 0.048 0.000 2.302 99 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 99 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 99 G C 0.315 175.266 174.900 0.084 0.000 0.995 99 G CA 0.606 45.740 45.100 0.057 0.000 0.622 99 G HN 1.160 nan 8.290 nan 0.000 0.538 100 D N 1.025 121.473 120.400 0.081 0.000 4.359 100 D HA 0.022 4.662 4.640 0.000 0.000 0.145 100 D C 0.599 176.974 176.300 0.125 0.000 0.987 100 D CA 1.753 55.808 54.000 0.093 0.000 0.614 100 D CB 0.301 41.160 40.800 0.098 0.000 1.131 100 D HN 0.328 nan 8.370 nan 0.000 0.587 101 T N 4.076 118.690 114.554 0.101 0.000 2.728 101 T HA 0.566 4.916 4.350 0.000 0.000 0.296 101 T C 0.152 174.910 174.700 0.096 0.000 0.940 101 T CA -0.677 61.487 62.100 0.106 0.000 1.013 101 T CB -0.162 68.749 68.868 0.072 0.000 0.912 101 T HN 0.367 nan 8.240 nan 0.000 0.484 102 I N 1.837 122.481 120.570 0.124 0.000 3.074 102 I HA 0.971 5.141 4.170 0.000 0.000 0.310 102 I C 0.017 176.172 176.117 0.062 0.000 1.153 102 I CA -1.321 60.040 61.300 0.102 0.000 0.993 102 I CB 2.096 40.192 38.000 0.160 0.000 1.237 102 I HN 0.663 nan 8.210 nan 0.000 0.443 103 G N 2.031 110.821 108.800 -0.018 0.000 2.788 103 G HA2 0.538 4.498 3.960 0.000 0.000 0.293 103 G HA3 0.538 4.498 3.960 0.000 0.000 0.293 103 G C 0.282 174.948 174.900 -0.390 0.000 1.305 103 G CA -0.960 44.002 45.100 -0.229 0.000 1.005 103 G HN 0.746 nan 8.290 nan 0.000 0.496 104 I N -0.730 119.297 120.570 -0.906 0.000 2.953 104 I HA -0.068 4.102 4.170 0.000 0.000 0.271 104 I C 0.684 176.287 176.117 -0.856 0.000 1.286 104 I CA 1.234 61.866 61.300 -1.112 0.000 1.449 104 I CB -0.184 36.974 38.000 -1.403 0.000 1.086 104 I HN 0.244 nan 8.210 nan 0.000 0.483 105 F N -0.552 119.215 119.950 -0.304 0.000 2.775 105 F HA 0.156 4.683 4.527 -0.000 0.000 0.313 105 F C 0.874 176.591 175.800 -0.138 0.000 1.121 105 F CA -0.447 57.419 58.000 -0.224 0.000 1.206 105 F CB 0.246 39.042 39.000 -0.341 0.000 1.052 105 F HN -0.028 nan 8.300 nan 0.000 0.524 106 D N 1.533 121.926 120.400 -0.012 0.000 2.396 106 D HA 0.060 4.700 4.640 0.000 0.000 0.255 106 D C 0.256 176.528 176.300 -0.046 0.000 1.224 106 D CA 0.649 54.636 54.000 -0.022 0.000 0.894 106 D CB 0.199 40.974 40.800 -0.042 0.000 0.939 106 D HN 0.250 nan 8.370 nan 0.000 0.506 107 L N -0.255 120.955 121.223 -0.022 0.000 2.892 107 L HA 0.123 4.463 4.340 0.000 0.000 0.251 107 L C 0.002 176.856 176.870 -0.026 0.000 1.339 107 L CA -0.643 54.168 54.840 -0.049 0.000 0.900 107 L CB 0.571 42.566 42.059 -0.105 0.000 1.246 107 L HN -0.218 nan 8.230 nan 0.000 0.524 108 V N -0.482 119.429 119.914 -0.006 0.000 5.842 108 V HA -0.255 3.865 4.120 0.000 0.000 0.251 108 V C 0.778 176.849 176.094 -0.039 0.000 0.667 108 V CA 0.972 63.256 62.300 -0.027 0.000 0.844 108 V CB -1.661 30.127 31.823 -0.058 0.000 0.924 108 V HN 0.738 nan 8.190 nan 0.000 0.443 109 S N 3.949 119.654 115.700 0.008 0.000 2.565 109 S HA 0.753 5.223 4.470 0.000 0.000 0.274 109 S C 0.198 174.726 174.600 -0.119 0.000 1.309 109 S CA -0.505 57.686 58.200 -0.015 0.000 1.043 109 S CB 0.997 64.254 63.200 0.096 0.000 0.939 109 S HN 0.543 nan 8.310 nan 0.000 0.504 110 L N 2.594 123.696 121.223 -0.202 0.000 2.778 110 L HA 0.743 5.083 4.340 0.000 0.000 0.246 110 L C -0.447 176.339 176.870 -0.140 0.000 1.820 110 L CA -1.049 53.672 54.840 -0.199 0.000 1.986 110 L CB 0.834 42.677 42.059 -0.360 0.000 2.298 110 L HN 0.624 nan 8.230 nan 0.000 0.580 111 K N -0.873 119.507 120.400 -0.033 0.000 2.622 111 K HA 0.532 4.852 4.320 0.000 0.000 0.263 111 K C -1.211 175.436 176.600 0.078 0.000 0.947 111 K CA -0.075 56.204 56.287 -0.013 0.000 0.885 111 K CB 1.971 34.423 32.500 -0.080 0.000 1.362 111 K HN 0.647 nan 8.250 nan 0.000 0.413 112 A N 3.692 126.551 122.820 0.065 0.000 3.245 112 A HA 0.621 4.941 4.320 0.000 0.000 0.202 112 A C 0.060 177.643 177.584 -0.002 0.000 1.796 112 A CA -0.503 51.564 52.037 0.050 0.000 1.861 112 A CB -0.469 18.548 19.000 0.029 0.000 1.445 112 A HN 0.530 nan 8.150 nan 0.000 0.438 113 L N -1.294 119.915 121.223 -0.023 0.000 2.977 113 L HA 0.365 4.705 4.340 0.000 0.000 0.175 113 L C 0.584 177.438 176.870 -0.027 0.000 1.360 113 L CA -0.189 54.632 54.840 -0.031 0.000 1.392 113 L CB -0.111 41.920 42.059 -0.045 0.000 2.342 113 L HN 0.580 nan 8.230 nan 0.000 0.524 114 D N -1.058 119.324 120.400 -0.029 0.000 2.531 114 D HA 0.115 4.755 4.640 0.000 0.000 0.263 114 D C 0.641 176.926 176.300 -0.025 0.000 1.057 114 D CA 0.163 54.149 54.000 -0.022 0.000 0.909 114 D CB 0.016 40.805 40.800 -0.019 0.000 1.236 114 D HN 0.497 nan 8.370 nan 0.000 0.494 115 G N 0.995 109.772 108.800 -0.037 0.000 2.361 115 G HA2 0.477 4.437 3.960 0.000 0.000 0.260 115 G HA3 0.477 4.437 3.960 0.000 0.000 0.260 115 G C -0.095 174.763 174.900 -0.070 0.000 1.261 115 G CA -0.124 44.949 45.100 -0.045 0.000 0.897 115 G HN 0.136 nan 8.290 nan 0.000 0.499 116 V N 1.235 121.115 119.914 -0.056 0.000 2.969 116 V HA 0.519 4.639 4.120 0.000 0.000 0.304 116 V C 0.525 176.610 176.094 -0.016 0.000 1.192 116 V CA -1.046 61.207 62.300 -0.077 0.000 0.962 116 V CB 1.042 32.881 31.823 0.027 0.000 1.045 116 V HN 0.594 nan 8.190 nan 0.000 0.428 117 L N 1.359 122.595 121.223 0.022 0.000 1.958 117 L HA 0.308 4.648 4.340 0.000 0.000 0.215 117 L C -1.201 175.610 176.870 -0.099 0.000 1.146 117 L CA -0.121 54.726 54.840 0.011 0.000 1.182 117 L CB -1.160 40.926 42.059 0.045 0.000 1.060 117 L HN 0.480 nan 8.230 nan 0.000 0.623 118 P HA -0.020 nan 4.420 nan 0.000 0.269 118 P C -1.187 175.931 177.300 -0.304 0.000 1.211 118 P CA 0.082 62.947 63.100 -0.390 0.000 0.781 118 P CB 0.158 31.444 31.700 -0.689 0.000 0.877 119 D N 0.381 120.703 120.400 -0.130 0.000 2.414 119 D HA 0.066 4.706 4.640 0.000 0.000 0.259 119 D C 1.932 178.291 176.300 0.098 0.000 1.269 119 D CA 0.006 53.998 54.000 -0.013 0.000 1.028 119 D CB -0.588 40.214 40.800 0.003 0.000 1.093 119 D HN 0.450 nan 8.370 nan 0.000 0.545 120 G N -0.806 108.066 108.800 0.120 0.000 2.888 120 G HA2 -0.246 3.714 3.960 0.000 0.000 0.231 120 G HA3 -0.246 3.714 3.960 0.000 0.000 0.231 120 G C 0.423 175.456 174.900 0.222 0.000 1.113 120 G CA 1.337 46.529 45.100 0.153 0.000 0.745 120 G HN 0.381 nan 8.290 nan 0.000 0.647 121 V N -0.962 119.080 119.914 0.213 0.000 2.624 121 V HA 0.388 4.508 4.120 0.000 0.000 0.294 121 V C 0.662 176.870 176.094 0.190 0.000 1.077 121 V CA 0.058 62.471 62.300 0.188 0.000 0.905 121 V CB 1.573 33.441 31.823 0.074 0.000 1.025 121 V HN 0.240 nan 8.190 nan 0.000 0.440 122 S N 2.776 118.650 115.700 0.289 0.000 2.414 122 S HA 0.062 4.532 4.470 0.000 0.000 0.227 122 S C 0.258 174.909 174.600 0.085 0.000 1.022 122 S CA 1.257 59.552 58.200 0.158 0.000 0.958 122 S CB 0.007 63.324 63.200 0.195 0.000 0.797 122 S HN 0.899 nan 8.310 nan 0.000 0.493 123 D N -2.842 117.607 120.400 0.083 0.000 2.738 123 D HA 0.370 5.010 4.640 0.000 0.000 0.229 123 D C -0.116 176.210 176.300 0.044 0.000 1.200 123 D CA 0.122 54.155 54.000 0.055 0.000 0.746 123 D CB 0.599 41.431 40.800 0.052 0.000 1.597 123 D HN -0.027 nan 8.370 nan 0.000 0.471 124 A N 1.610 124.449 122.820 0.031 0.000 2.259 124 A HA -0.023 4.297 4.320 0.000 0.000 0.212 124 A C 1.920 179.517 177.584 0.022 0.000 1.178 124 A CA 1.824 53.871 52.037 0.017 0.000 0.734 124 A CB -0.735 18.273 19.000 0.013 0.000 0.774 124 A HN 0.626 nan 8.150 nan 0.000 0.481 125 S N 0.131 115.859 115.700 0.046 0.000 2.380 125 S HA -0.186 4.284 4.470 0.000 0.000 0.229 125 S C 1.215 175.834 174.600 0.031 0.000 1.050 125 S CA 0.809 59.046 58.200 0.063 0.000 1.100 125 S CB -0.442 62.835 63.200 0.129 0.000 0.984 125 S HN 0.464 nan 8.310 nan 0.000 0.434 126 R N 2.844 123.352 120.500 0.012 0.000 2.291 126 R HA 0.296 4.636 4.340 0.000 0.000 0.333 126 R C 0.518 176.778 176.300 -0.067 0.000 1.082 126 R CA 0.167 56.223 56.100 -0.073 0.000 0.948 126 R CB -0.099 30.110 30.300 -0.151 0.000 1.009 126 R HN 0.563 nan 8.270 nan 0.000 0.460 127 T N 0.334 114.858 114.554 -0.050 0.000 2.667 127 T HA -0.021 4.329 4.350 0.000 0.000 0.305 127 T C 1.081 175.757 174.700 -0.040 0.000 1.022 127 T CA -0.016 62.067 62.100 -0.030 0.000 0.995 127 T CB 0.443 69.308 68.868 -0.005 0.000 1.026 127 T HN 0.595 nan 8.240 nan 0.000 0.527 128 S N 0.799 116.489 115.700 -0.016 0.000 2.859 128 S HA 0.326 4.796 4.470 0.000 0.000 0.245 128 S C 0.764 175.369 174.600 0.009 0.000 1.008 128 S CA -0.165 58.028 58.200 -0.013 0.000 1.089 128 S CB -0.632 62.568 63.200 0.001 0.000 0.798 128 S HN 0.846 nan 8.310 nan 0.000 0.477 129 A N 1.463 124.300 122.820 0.029 0.000 3.051 129 A HA 0.290 4.610 4.320 0.000 0.000 0.275 129 A C 0.826 178.340 177.584 -0.116 0.000 1.900 129 A CA -0.244 51.870 52.037 0.127 0.000 1.496 129 A CB -0.443 18.721 19.000 0.273 0.000 1.013 129 A HN 0.549 nan 8.150 nan 0.000 0.611 130 D N 0.336 120.641 120.400 -0.158 0.000 3.351 130 D HA -0.023 4.617 4.640 0.000 0.000 0.189 130 D C 1.157 177.343 176.300 -0.190 0.000 1.205 130 D CA 0.306 54.184 54.000 -0.203 0.000 1.458 130 D CB -0.246 40.528 40.800 -0.044 0.000 1.026 130 D HN 0.223 nan 8.370 nan 0.000 0.166 131 D N 0.068 120.459 120.400 -0.015 0.000 2.170 131 D HA -0.206 4.434 4.640 0.000 0.000 0.193 131 D C 1.751 178.194 176.300 0.238 0.000 1.004 131 D CA 1.702 55.768 54.000 0.110 0.000 0.860 131 D CB 0.115 40.991 40.800 0.127 0.000 0.931 131 D HN 0.113 nan 8.370 nan 0.000 0.448 132 K N -0.134 120.371 120.400 0.174 0.000 2.169 132 K HA -0.209 4.111 4.320 0.000 0.000 0.213 132 K C 1.966 178.837 176.600 0.451 0.000 1.050 132 K CA 2.073 58.537 56.287 0.294 0.000 0.935 132 K CB -0.791 31.895 32.500 0.309 0.000 0.722 132 K HN 0.653 nan 8.250 nan 0.000 0.468 133 W N -2.640 118.764 121.300 0.173 0.000 5.450 133 W HA 0.168 4.828 4.660 0.000 0.000 0.164 133 W C 1.349 177.890 176.519 0.036 0.000 1.291 133 W CA -0.579 56.825 57.345 0.099 0.000 1.920 133 W CB -0.844 28.660 29.460 0.074 0.000 0.571 133 W HN -0.199 nan 8.180 nan 0.000 1.104 134 L N 3.228 123.979 121.223 -0.787 0.000 2.119 134 L HA -0.212 4.128 4.340 0.000 0.000 0.226 134 L C -0.491 176.349 176.870 -0.050 0.000 1.093 134 L CA 3.270 57.737 54.840 -0.622 0.000 0.806 134 L CB -2.207 39.316 42.059 -0.893 0.000 0.902 134 L HN -0.078 nan 8.230 nan 0.000 0.444 135 P HA -0.152 nan 4.420 nan 0.000 0.214 135 P C 2.161 179.281 177.300 -0.299 0.000 1.162 135 P CA 0.955 63.979 63.100 -0.128 0.000 0.874 135 P CB -0.079 31.461 31.700 -0.268 0.000 0.784 136 L N -1.222 119.578 121.223 -0.706 0.000 1.997 136 L HA -0.310 4.030 4.340 0.000 0.000 0.227 136 L C 2.447 179.310 176.870 -0.012 0.000 1.087 136 L CA 2.260 56.820 54.840 -0.466 0.000 0.797 136 L CB -1.150 40.780 42.059 -0.216 0.000 0.902 136 L HN -0.021 nan 8.230 nan 0.000 0.441 137 Y N 0.094 120.412 120.300 0.031 0.000 2.139 137 Y HA -0.337 4.213 4.550 -0.000 0.000 0.282 137 Y C 2.472 178.458 175.900 0.143 0.000 1.179 137 Y CA 2.116 60.292 58.100 0.126 0.000 1.161 137 Y CB -0.231 38.390 38.460 0.267 0.000 0.970 137 Y HN 0.195 nan 8.280 nan 0.000 0.511 138 L N -0.754 120.682 121.223 0.356 0.000 1.994 138 L HA -0.260 4.080 4.340 0.000 0.000 0.208 138 L C 2.409 179.515 176.870 0.392 0.000 1.071 138 L CA 1.463 56.531 54.840 0.379 0.000 0.745 138 L CB -0.628 41.606 42.059 0.293 0.000 0.892 138 L HN 0.305 nan 8.230 nan 0.000 0.431 139 L N -0.582 120.794 121.223 0.256 0.000 2.046 139 L HA -0.153 4.187 4.340 0.000 0.000 0.208 139 L C 2.606 179.667 176.870 0.318 0.000 1.077 139 L CA 1.378 56.372 54.840 0.258 0.000 0.747 139 L CB -1.207 40.917 42.059 0.108 0.000 0.896 139 L HN 0.324 nan 8.230 nan 0.000 0.432 140 G N 0.048 108.974 108.800 0.209 0.000 2.479 140 G HA2 -0.204 3.757 3.960 0.000 0.000 0.220 140 G HA3 -0.204 3.757 3.960 0.000 0.000 0.220 140 G C 1.528 176.522 174.900 0.157 0.000 1.115 140 G CA 0.516 45.738 45.100 0.204 0.000 0.757 140 G HN 0.284 nan 8.290 nan 0.000 0.560 141 L N -1.112 120.188 121.223 0.129 0.000 2.554 141 L HA 0.172 4.512 4.340 0.000 0.000 0.226 141 L C 2.194 179.316 176.870 0.419 0.000 1.137 141 L CA 0.120 54.972 54.840 0.020 0.000 0.863 141 L CB -0.245 41.553 42.059 -0.436 0.000 0.985 141 L HN 0.370 nan 8.230 nan 0.000 0.451 142 Y N 0.718 121.282 120.300 0.440 0.000 2.163 142 Y HA -0.304 4.246 4.550 0.000 0.000 0.288 142 Y C 2.904 178.994 175.900 0.317 0.000 1.136 142 Y CA 1.468 59.859 58.100 0.486 0.000 1.147 142 Y CB 0.105 38.809 38.460 0.407 0.000 0.987 142 Y HN 0.028 nan 8.280 nan 0.000 0.509 143 R N -0.098 120.496 120.500 0.156 0.000 2.083 143 R HA -0.163 4.177 4.340 0.000 0.000 0.237 143 R C 1.924 178.263 176.300 0.065 0.000 1.137 143 R CA 2.040 58.149 56.100 0.015 0.000 0.951 143 R CB -0.539 29.834 30.300 0.121 0.000 0.851 143 R HN 0.344 nan 8.270 nan 0.000 0.434 144 V N 0.100 120.125 119.914 0.185 0.000 2.453 144 V HA -0.085 4.035 4.120 0.000 0.000 0.247 144 V C 2.360 178.588 176.094 0.223 0.000 1.048 144 V CA 1.889 64.327 62.300 0.229 0.000 1.049 144 V CB -0.775 31.225 31.823 0.294 0.000 0.672 144 V HN 0.666 nan 8.190 nan 0.000 0.457 145 G N -0.087 108.888 108.800 0.291 0.000 2.432 145 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 145 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 145 G C 1.711 176.611 174.900 -0.000 0.000 1.135 145 G CA 0.463 45.621 45.100 0.097 0.000 0.767 145 G HN 0.429 nan 8.290 nan 0.000 0.550 146 R N -0.497 119.990 120.500 -0.021 0.000 2.285 146 R HA 0.062 4.402 4.340 0.000 0.000 0.213 146 R C 1.339 177.627 176.300 -0.019 0.000 1.068 146 R CA 0.604 56.672 56.100 -0.053 0.000 1.004 146 R CB -0.131 30.082 30.300 -0.143 0.000 0.873 146 R HN 0.320 nan 8.270 nan 0.000 0.467 147 T N -1.303 113.258 114.554 0.012 0.000 2.893 147 T HA 0.170 4.520 4.350 0.000 0.000 0.279 147 T C 0.543 175.286 174.700 0.073 0.000 0.991 147 T CA -0.434 61.680 62.100 0.023 0.000 0.950 147 T CB 1.435 70.312 68.868 0.016 0.000 1.223 147 T HN -0.055 nan 8.240 nan 0.000 0.585 148 Q N -0.890 118.941 119.800 0.053 0.000 2.106 148 Q HA 0.208 4.548 4.340 0.000 0.000 0.230 148 Q C -0.089 175.966 176.000 0.092 0.000 0.720 148 Q CA 0.260 56.142 55.803 0.133 0.000 0.899 148 Q CB 0.605 29.376 28.738 0.056 0.000 1.232 148 Q HN 0.616 nan 8.270 nan 0.000 0.461 149 M N -0.187 119.114 119.600 -0.498 0.000 2.849 149 M HA 0.468 4.948 4.480 0.000 0.000 0.299 149 M C -1.968 173.061 176.300 -2.118 0.000 1.223 149 M CA -2.224 52.585 55.300 -0.818 0.000 0.856 149 M CB -1.039 31.369 32.600 -0.320 0.000 1.680 149 M HN -0.353 nan 8.290 nan 0.000 0.506 150 P HA -0.164 nan 4.420 nan 0.000 0.228 150 P C 1.051 178.126 177.300 -0.375 0.000 1.143 150 P CA 1.303 64.165 63.100 -0.396 0.000 0.771 150 P CB -0.144 31.533 31.700 -0.039 0.000 0.764 151 E N -0.937 118.928 120.200 -0.558 0.000 2.106 151 E HA -0.199 4.151 4.350 0.000 0.000 0.192 151 E C 1.633 178.154 176.600 -0.132 0.000 0.984 151 E CA 0.896 57.138 56.400 -0.263 0.000 0.806 151 E CB -0.269 29.301 29.700 -0.216 0.000 0.750 151 E HN 0.317 nan 8.360 nan 0.000 0.458 152 Y N 0.092 120.411 120.300 0.031 0.000 2.069 152 Y HA -0.193 4.358 4.550 0.000 0.000 0.278 152 Y C 2.228 178.165 175.900 0.062 0.000 1.175 152 Y CA 1.134 59.262 58.100 0.047 0.000 1.134 152 Y CB -1.164 37.315 38.460 0.031 0.000 0.965 152 Y HN -0.108 nan 8.280 nan 0.000 0.498 153 R N 0.486 121.305 120.500 0.532 0.000 2.148 153 R HA -0.015 4.326 4.340 0.000 0.000 0.223 153 R C 2.180 178.574 176.300 0.157 0.000 1.088 153 R CA 1.207 57.476 56.100 0.281 0.000 0.985 153 R CB -0.457 29.995 30.300 0.253 0.000 0.880 153 R HN 0.409 nan 8.270 nan 0.000 0.451 154 K N 0.527 120.997 120.400 0.117 0.000 2.002 154 K HA -0.123 4.197 4.320 0.000 0.000 0.209 154 K C 1.794 178.456 176.600 0.103 0.000 1.048 154 K CA 1.717 58.048 56.287 0.074 0.000 0.930 154 K CB -0.023 32.493 32.500 0.026 0.000 0.714 154 K HN -0.055 nan 8.250 nan 0.000 0.438 155 K N -0.056 120.416 120.400 0.120 0.000 2.057 155 K HA -0.028 4.292 4.320 0.000 0.000 0.206 155 K C 2.097 178.807 176.600 0.182 0.000 1.050 155 K CA 1.177 57.562 56.287 0.163 0.000 0.935 155 K CB -0.136 32.450 32.500 0.143 0.000 0.715 155 K HN 0.104 nan 8.250 nan 0.000 0.439 156 L N 0.461 121.780 121.223 0.160 0.000 1.994 156 L HA -0.159 4.181 4.340 0.000 0.000 0.208 156 L C 2.407 179.332 176.870 0.091 0.000 1.071 156 L CA 1.305 56.217 54.840 0.120 0.000 0.745 156 L CB -0.138 42.015 42.059 0.156 0.000 0.892 156 L HN 0.327 nan 8.230 nan 0.000 0.431 157 M N -0.960 118.695 119.600 0.092 0.000 2.435 157 M HA -0.272 4.208 4.480 0.000 0.000 0.262 157 M C 0.970 177.298 176.300 0.046 0.000 1.065 157 M CA 1.838 57.172 55.300 0.057 0.000 1.076 157 M CB -0.212 32.411 32.600 0.039 0.000 1.403 157 M HN 0.322 nan 8.290 nan 0.000 0.454 158 D N -1.607 118.832 120.400 0.065 0.000 2.431 158 D HA 0.091 4.731 4.640 0.000 0.000 0.227 158 D C 1.482 177.722 176.300 -0.100 0.000 1.030 158 D CA 0.491 54.523 54.000 0.054 0.000 0.897 158 D CB 0.236 41.125 40.800 0.148 0.000 1.058 158 D HN 0.355 nan 8.370 nan 0.000 0.500 159 G N 0.470 109.197 108.800 -0.121 0.000 3.186 159 G HA2 0.127 4.087 3.960 0.000 0.000 0.214 159 G HA3 0.127 4.087 3.960 0.000 0.000 0.214 159 G C 0.855 175.563 174.900 -0.319 0.000 1.222 159 G CA 0.477 45.222 45.100 -0.590 0.000 0.921 159 G HN 0.306 nan 8.290 nan 0.000 0.504 160 L N -3.217 117.923 121.223 -0.138 0.000 3.360 160 L HA 0.369 4.709 4.340 0.000 0.000 0.303 160 L C 1.412 178.286 176.870 0.006 0.000 1.218 160 L CA 0.930 55.782 54.840 0.020 0.000 1.059 160 L CB 0.014 42.163 42.059 0.150 0.000 1.468 160 L HN -0.044 nan 8.230 nan 0.000 0.614 161 T N -3.992 110.540 114.554 -0.037 0.000 3.122 161 T HA 0.194 4.544 4.350 0.000 0.000 0.250 161 T C 1.111 175.789 174.700 -0.036 0.000 1.067 161 T CA 0.356 62.443 62.100 -0.022 0.000 0.966 161 T CB -0.669 68.198 68.868 -0.002 0.000 1.002 161 T HN 0.412 nan 8.240 nan 0.000 0.542 162 N N 0.632 119.276 118.700 -0.092 0.000 2.392 162 N HA 0.036 4.776 4.740 0.000 0.000 0.177 162 N C 0.911 176.431 175.510 0.015 0.000 1.066 162 N CA 0.455 53.464 53.050 -0.069 0.000 0.895 162 N CB 0.307 38.657 38.487 -0.228 0.000 0.988 162 N HN 0.458 nan 8.380 nan 0.000 0.457 163 Q N -0.614 119.200 119.800 0.023 0.000 2.360 163 Q HA 0.197 4.537 4.340 0.000 0.000 0.202 163 Q C 0.920 176.871 176.000 -0.082 0.000 0.915 163 Q CA 0.205 56.039 55.803 0.052 0.000 0.943 163 Q CB 0.017 28.823 28.738 0.114 0.000 1.064 163 Q HN 0.221 nan 8.270 nan 0.000 0.511 164 C N 0.811 120.078 119.300 -0.055 0.000 2.480 164 C HA 0.265 4.725 4.460 0.000 0.000 0.317 164 C C 0.635 175.609 174.990 -0.026 0.000 1.300 164 C CA -0.720 58.257 59.018 -0.070 0.000 1.706 164 C CB -1.373 26.337 27.740 -0.051 0.000 1.840 164 C HN 0.188 nan 8.230 nan 0.000 0.596 165 K N 1.534 121.939 120.400 0.008 0.000 2.266 165 K HA 0.312 4.632 4.320 0.000 0.000 0.274 165 K C 0.659 177.288 176.600 0.050 0.000 1.090 165 K CA -0.189 56.121 56.287 0.038 0.000 0.925 165 K CB 0.067 32.608 32.500 0.068 0.000 1.225 165 K HN 0.126 nan 8.250 nan 0.000 0.458 166 M N 2.594 122.212 119.600 0.031 0.000 2.576 166 M HA -0.286 4.194 4.480 0.000 0.000 0.200 166 M C -0.761 175.562 176.300 0.038 0.000 0.487 166 M CA 1.069 56.390 55.300 0.036 0.000 0.553 166 M CB -2.282 30.350 32.600 0.052 0.000 2.042 166 M HN 0.530 nan 8.290 nan 0.000 0.758 167 I N -1.541 119.024 120.570 -0.008 0.000 4.371 167 I HA 0.665 4.835 4.170 0.000 0.000 0.216 167 I C 0.769 176.824 176.117 -0.102 0.000 0.978 167 I CA -0.554 60.706 61.300 -0.067 0.000 1.572 167 I CB 1.151 39.038 38.000 -0.188 0.000 1.275 167 I HN 0.406 nan 8.210 nan 0.000 0.399 168 N N 0.587 119.171 118.700 -0.193 0.000 4.621 168 N HA 0.167 4.907 4.740 0.000 0.000 0.212 168 N C -2.246 173.126 175.510 -0.230 0.000 1.233 168 N CA -0.040 52.919 53.050 -0.151 0.000 0.792 168 N CB 1.415 39.854 38.487 -0.079 0.000 1.524 168 N HN 0.718 nan 8.380 nan 0.000 0.468 169 E N -0.078 120.011 120.200 -0.185 0.000 2.391 169 E HA 0.223 4.573 4.350 0.000 0.000 0.280 169 E C -1.899 174.631 176.600 -0.116 0.000 1.240 169 E CA -0.734 55.526 56.400 -0.232 0.000 1.007 169 E CB 0.261 29.655 29.700 -0.509 0.000 1.262 169 E HN 0.585 nan 8.360 nan 0.000 0.397 170 Q N 0.025 119.774 119.800 -0.084 0.000 2.991 170 Q HA 0.463 4.803 4.340 0.000 0.000 0.322 170 Q C -0.208 175.825 176.000 0.054 0.000 0.978 170 Q CA -0.445 55.391 55.803 0.054 0.000 0.787 170 Q CB 1.073 29.890 28.738 0.133 0.000 1.492 170 Q HN 0.784 nan 8.270 nan 0.000 0.498 171 F N -0.979 118.961 119.950 -0.018 0.000 2.688 171 F HA 0.426 4.953 4.527 -0.000 0.000 0.310 171 F C 0.562 176.421 175.800 0.098 0.000 1.098 171 F CA -0.128 57.902 58.000 0.050 0.000 1.228 171 F CB 0.716 39.761 39.000 0.076 0.000 1.042 171 F HN 0.705 nan 8.300 nan 0.000 0.557 172 E N 0.788 120.449 120.200 -0.899 0.000 3.045 172 E HA -0.221 4.129 4.350 0.000 0.000 0.350 172 E C -2.477 173.394 176.600 -1.214 0.000 1.445 172 E CA 1.586 57.477 56.400 -0.850 0.000 1.442 172 E CB -2.010 27.479 29.700 -0.352 0.000 1.762 172 E HN 0.385 nan 8.360 nan 0.000 0.524 173 P HA 0.215 nan 4.420 nan 0.000 0.290 173 P C 0.538 177.844 177.300 0.011 0.000 1.283 173 P CA -0.237 62.762 63.100 -0.169 0.000 0.869 173 P CB 0.732 32.430 31.700 -0.004 0.000 1.100 174 L N 1.511 122.760 121.223 0.044 0.000 1.971 174 L HA 0.022 4.362 4.340 0.000 0.000 0.208 174 L C 1.594 178.548 176.870 0.140 0.000 1.083 174 L CA 0.946 55.851 54.840 0.109 0.000 0.753 174 L CB -1.112 40.982 42.059 0.057 0.000 0.893 174 L HN 0.166 nan 8.230 nan 0.000 0.436 175 V N 2.059 122.020 119.914 0.077 0.000 2.694 175 V HA -0.023 4.097 4.120 0.000 0.000 0.306 175 V C -1.026 175.094 176.094 0.043 0.000 1.054 175 V CA -0.845 61.477 62.300 0.036 0.000 1.161 175 V CB 0.951 32.769 31.823 -0.009 0.000 0.916 175 V HN 0.110 nan 8.190 nan 0.000 0.490 176 P HA -0.059 nan 4.420 nan 0.000 0.202 176 P C 0.510 177.742 177.300 -0.115 0.000 1.121 176 P CA 1.335 64.401 63.100 -0.056 0.000 0.939 176 P CB 0.282 31.890 31.700 -0.153 0.000 0.761 177 E N -4.285 115.770 120.200 -0.242 0.000 3.240 177 E HA 0.434 4.784 4.350 0.000 0.000 0.103 177 E C -0.177 176.279 176.600 -0.240 0.000 1.246 177 E CA 0.189 56.427 56.400 -0.271 0.000 0.790 177 E CB 0.678 30.182 29.700 -0.327 0.000 2.027 177 E HN 0.217 nan 8.360 nan 0.000 0.511 178 G N 1.051 109.720 108.800 -0.218 0.000 2.164 178 G HA2 -0.176 3.784 3.960 0.000 0.000 0.154 178 G HA3 -0.176 3.784 3.960 0.000 0.000 0.154 178 G C -0.110 174.711 174.900 -0.132 0.000 1.014 178 G CA 0.131 45.144 45.100 -0.145 0.000 0.683 178 G HN 0.263 nan 8.290 nan 0.000 0.500 179 R N -0.317 120.089 120.500 -0.157 0.000 2.965 179 R HA -0.235 4.105 4.340 0.000 0.000 0.245 179 R C 0.698 176.880 176.300 -0.197 0.000 0.861 179 R CA 1.692 57.687 56.100 -0.175 0.000 0.614 179 R CB -1.064 29.186 30.300 -0.083 0.000 1.229 179 R HN 0.726 nan 8.270 nan 0.000 0.503 180 D N -1.103 119.121 120.400 -0.293 0.000 1.979 180 D HA -0.003 4.637 4.640 0.000 0.000 0.399 180 D C 1.030 177.147 176.300 -0.305 0.000 1.016 180 D CA 0.083 53.936 54.000 -0.245 0.000 0.928 180 D CB -0.056 40.648 40.800 -0.160 0.000 1.739 180 D HN 0.198 nan 8.370 nan 0.000 0.537 181 I N 0.537 120.844 120.570 -0.438 0.000 2.493 181 I HA 0.106 4.276 4.170 0.000 0.000 0.254 181 I C 1.024 176.972 176.117 -0.281 0.000 1.160 181 I CA 1.114 62.226 61.300 -0.313 0.000 1.445 181 I CB -0.448 37.428 38.000 -0.206 0.000 1.086 181 I HN 0.310 nan 8.210 nan 0.000 0.433 182 F N -2.847 116.843 119.950 -0.434 0.000 3.266 182 F HA 0.293 4.820 4.527 -0.000 0.000 0.360 182 F C 0.128 175.473 175.800 -0.758 0.000 1.242 182 F CA -1.112 56.309 58.000 -0.964 0.000 0.887 182 F CB -1.456 36.668 39.000 -1.459 0.000 1.656 182 F HN -0.149 nan 8.300 nan 0.000 0.491 183 D N 1.202 121.171 120.400 -0.717 0.000 2.332 183 D HA 0.127 4.767 4.640 0.000 0.000 0.244 183 D C 1.718 177.952 176.300 -0.109 0.000 1.136 183 D CA 0.609 54.395 54.000 -0.358 0.000 0.884 183 D CB 0.478 41.050 40.800 -0.380 0.000 0.906 183 D HN 0.349 nan 8.370 nan 0.000 0.520 184 V N -0.526 119.332 119.914 -0.093 0.000 3.431 184 V HA -0.028 4.092 4.120 0.000 0.000 0.253 184 V C 1.386 177.628 176.094 0.248 0.000 1.184 184 V CA 0.048 62.388 62.300 0.066 0.000 1.104 184 V CB -0.209 31.646 31.823 0.054 0.000 0.799 184 V HN 0.309 nan 8.190 nan 0.000 0.462 185 W N 1.663 122.983 121.300 0.034 0.000 2.331 185 W HA -0.109 4.551 4.660 0.000 0.000 0.291 185 W C 2.400 179.015 176.519 0.161 0.000 1.214 185 W CA 1.167 58.453 57.345 -0.097 0.000 1.228 185 W CB -1.637 27.540 29.460 -0.472 0.000 1.135 185 W HN 0.343 nan 8.180 nan 0.000 0.537 186 G N 0.255 109.354 108.800 0.499 0.000 2.476 186 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 186 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 186 G C 1.401 176.503 174.900 0.336 0.000 1.164 186 G CA 1.306 46.706 45.100 0.499 0.000 0.768 186 G HN 0.360 nan 8.290 nan 0.000 0.560 187 N N 0.319 119.164 118.700 0.241 0.000 2.585 187 N HA -0.042 4.699 4.740 0.000 0.000 0.188 187 N C 0.156 175.767 175.510 0.169 0.000 1.102 187 N CA 0.123 53.276 53.050 0.172 0.000 0.920 187 N CB 0.097 38.657 38.487 0.123 0.000 0.963 187 N HN 0.181 nan 8.380 nan 0.000 0.447 188 D N -0.252 120.279 120.400 0.218 0.000 2.411 188 D HA -0.005 4.635 4.640 0.000 0.000 0.225 188 D C 0.745 177.157 176.300 0.186 0.000 1.156 188 D CA -0.028 54.085 54.000 0.187 0.000 0.874 188 D CB 1.052 41.963 40.800 0.185 0.000 1.034 188 D HN 0.087 nan 8.370 nan 0.000 0.502 189 S N 4.147 119.930 115.700 0.138 0.000 2.400 189 S HA -0.232 4.238 4.470 0.000 0.000 0.234 189 S C 1.337 176.025 174.600 0.148 0.000 1.049 189 S CA 1.492 59.770 58.200 0.130 0.000 1.039 189 S CB 0.046 63.314 63.200 0.113 0.000 0.856 189 S HN 0.531 nan 8.310 nan 0.000 0.465 190 N N -0.756 118.044 118.700 0.166 0.000 2.395 190 N HA 0.056 4.797 4.740 0.000 0.000 0.175 190 N C 1.367 176.973 175.510 0.159 0.000 1.029 190 N CA 0.869 54.024 53.050 0.174 0.000 0.897 190 N CB -0.585 38.012 38.487 0.183 0.000 0.991 190 N HN 0.655 nan 8.380 nan 0.000 0.441 191 Y N 2.501 122.819 120.300 0.029 0.000 2.070 191 Y HA -0.291 4.259 4.550 0.000 0.000 0.279 191 Y C 2.738 178.590 175.900 -0.079 0.000 1.134 191 Y CA 2.635 60.722 58.100 -0.020 0.000 1.113 191 Y CB -0.626 37.826 38.460 -0.014 0.000 0.981 191 Y HN 0.142 nan 8.280 nan 0.000 0.487 192 T N -1.174 113.310 114.554 -0.117 0.000 2.649 192 T HA -0.337 4.013 4.350 0.000 0.000 0.268 192 T C 1.750 176.262 174.700 -0.314 0.000 1.036 192 T CA 2.200 64.095 62.100 -0.342 0.000 1.157 192 T CB -0.678 68.122 68.868 -0.113 0.000 0.861 192 T HN 0.386 nan 8.240 nan 0.000 0.445 193 K N 0.629 120.980 120.400 -0.082 0.000 2.113 193 K HA -0.000 4.320 4.320 0.000 0.000 0.208 193 K C 2.310 178.946 176.600 0.061 0.000 1.047 193 K CA 1.736 58.077 56.287 0.091 0.000 0.928 193 K CB -0.440 32.205 32.500 0.242 0.000 0.716 193 K HN 0.495 nan 8.250 nan 0.000 0.446 194 I N 0.354 120.896 120.570 -0.047 0.000 2.193 194 I HA -0.246 3.924 4.170 0.000 0.000 0.240 194 I C 2.417 178.401 176.117 -0.221 0.000 1.084 194 I CA 0.930 62.204 61.300 -0.043 0.000 1.365 194 I CB -0.503 37.501 38.000 0.006 0.000 1.064 194 I HN 0.023 nan 8.210 nan 0.000 0.410 195 V N 0.308 119.970 119.914 -0.419 0.000 2.343 195 V HA -0.226 3.894 4.120 0.000 0.000 0.247 195 V C 2.605 178.494 176.094 -0.342 0.000 1.051 195 V CA 1.768 63.842 62.300 -0.376 0.000 1.036 195 V CB -1.216 30.280 31.823 -0.545 0.000 0.654 195 V HN 0.328 nan 8.190 nan 0.000 0.451 196 A N 0.784 123.293 122.820 -0.518 0.000 1.917 196 A HA -0.058 4.262 4.320 0.000 0.000 0.219 196 A C 2.551 179.685 177.584 -0.749 0.000 1.182 196 A CA 2.961 54.464 52.037 -0.889 0.000 0.633 196 A CB -1.272 16.761 19.000 -1.612 0.000 0.819 196 A HN 1.119 nan 8.150 nan 0.000 0.448 197 A N -0.817 121.875 122.820 -0.214 0.000 1.898 197 A HA 0.045 4.365 4.320 0.000 0.000 0.216 197 A C 2.219 179.722 177.584 -0.135 0.000 1.181 197 A CA 1.641 53.696 52.037 0.031 0.000 0.620 197 A CB -0.912 18.047 19.000 -0.067 0.000 0.819 197 A HN 0.403 nan 8.150 nan 0.000 0.442 198 V N 0.368 120.179 119.914 -0.171 0.000 2.392 198 V HA -0.278 3.842 4.120 0.000 0.000 0.249 198 V C 2.252 178.471 176.094 0.210 0.000 1.059 198 V CA 2.580 64.868 62.300 -0.019 0.000 1.051 198 V CB -0.748 31.134 31.823 0.097 0.000 0.658 198 V HN 0.720 nan 8.190 nan 0.000 0.455 199 D N -0.634 119.824 120.400 0.098 0.000 2.085 199 D HA -0.203 4.437 4.640 0.000 0.000 0.199 199 D C 2.198 178.635 176.300 0.229 0.000 0.981 199 D CA 1.535 55.656 54.000 0.201 0.000 0.834 199 D CB -0.185 40.702 40.800 0.146 0.000 0.992 199 D HN 0.315 nan 8.370 nan 0.000 0.457 200 M N -0.666 118.906 119.600 -0.047 0.000 2.255 200 M HA -0.181 4.299 4.480 0.000 0.000 0.259 200 M C 1.553 178.088 176.300 0.391 0.000 1.071 200 M CA 1.340 56.737 55.300 0.162 0.000 1.074 200 M CB -0.182 32.417 32.600 -0.001 0.000 1.384 200 M HN 0.219 nan 8.290 nan 0.000 0.415 201 F N 0.036 120.074 119.950 0.146 0.000 2.123 201 F HA 0.008 4.535 4.527 0.000 0.000 0.289 201 F C 1.386 177.268 175.800 0.136 0.000 1.099 201 F CA 1.508 59.585 58.000 0.129 0.000 1.234 201 F CB -0.590 38.237 39.000 -0.288 0.000 1.034 201 F HN 0.057 nan 8.300 nan 0.000 0.479 202 F N -0.317 119.843 119.950 0.350 0.000 2.365 202 F HA -0.123 4.404 4.527 0.000 0.000 0.300 202 F C 2.433 178.308 175.800 0.125 0.000 1.090 202 F CA 1.207 59.323 58.000 0.194 0.000 1.408 202 F CB -0.619 38.537 39.000 0.261 0.000 1.060 202 F HN 0.203 nan 8.300 nan 0.000 0.534 203 H N 0.218 119.429 119.070 0.235 0.000 2.387 203 H HA -0.221 4.335 4.556 0.000 0.000 0.299 203 H C 2.085 177.390 175.328 -0.040 0.000 1.090 203 H CA 2.107 58.230 56.048 0.127 0.000 1.332 203 H CB -0.063 29.800 29.762 0.168 0.000 1.386 203 H HN 0.245 nan 8.280 nan 0.000 0.516 204 M N -0.484 118.955 119.600 -0.269 0.000 2.160 204 M HA 0.085 4.565 4.480 0.000 0.000 0.264 204 M C 0.089 175.953 176.300 -0.726 0.000 1.073 204 M CA 1.431 56.316 55.300 -0.692 0.000 1.142 204 M CB -0.090 31.876 32.600 -1.056 0.000 1.358 204 M HN 0.125 nan 8.290 nan 0.000 0.422 205 F N 1.299 120.964 119.950 -0.475 0.000 2.640 205 F HA 0.313 4.840 4.527 0.000 0.000 0.331 205 F C 0.971 176.745 175.800 -0.043 0.000 1.200 205 F CA -0.470 57.354 58.000 -0.294 0.000 1.278 205 F CB -0.450 38.302 39.000 -0.413 0.000 1.571 205 F HN 0.110 nan 8.300 nan 0.000 0.576 206 K N 0.363 120.771 120.400 0.012 0.000 2.211 206 K HA -0.154 4.166 4.320 0.000 0.000 0.204 206 K C 1.481 178.146 176.600 0.109 0.000 1.047 206 K CA 1.149 57.472 56.287 0.061 0.000 0.935 206 K CB -0.006 32.469 32.500 -0.041 0.000 0.728 206 K HN 0.386 nan 8.250 nan 0.000 0.452 207 K N 0.123 120.588 120.400 0.109 0.000 2.404 207 K HA 0.021 4.341 4.320 0.000 0.000 0.194 207 K C 0.306 176.985 176.600 0.132 0.000 1.023 207 K CA -0.133 56.208 56.287 0.089 0.000 1.094 207 K CB 0.133 32.658 32.500 0.041 0.000 0.841 207 K HN 0.235 nan 8.250 nan 0.000 0.523 208 H N 2.206 121.366 119.070 0.150 0.000 2.948 208 H HA -0.068 4.488 4.556 0.000 0.000 0.351 208 H C 0.795 176.153 175.328 0.049 0.000 1.079 208 H CA 1.063 57.213 56.048 0.169 0.000 1.407 208 H CB 0.990 30.995 29.762 0.405 0.000 1.373 208 H HN 0.268 nan 8.280 nan 0.000 0.605 209 E N 2.081 122.158 120.200 -0.205 0.000 2.058 209 E HA -0.153 4.197 4.350 0.000 0.000 0.194 209 E C 1.783 178.369 176.600 -0.024 0.000 0.997 209 E CA 1.570 57.917 56.400 -0.088 0.000 0.801 209 E CB -0.279 29.333 29.700 -0.147 0.000 0.746 209 E HN 0.364 nan 8.360 nan 0.000 0.450 210 C N 1.032 120.410 119.300 0.130 0.000 2.613 210 C HA 0.406 4.866 4.460 0.000 0.000 0.273 210 C C 2.427 176.757 174.990 -1.101 0.000 1.304 210 C CA -0.043 58.682 59.018 -0.489 0.000 1.702 210 C CB -1.330 26.080 27.740 -0.549 0.000 1.792 210 C HN 0.559 nan 8.230 nan 0.000 0.588 211 A N 1.485 123.878 122.820 -0.712 0.000 2.178 211 A HA -0.116 4.204 4.320 0.000 0.000 0.218 211 A C 2.186 179.520 177.584 -0.415 0.000 1.157 211 A CA 1.758 53.273 52.037 -0.869 0.000 0.689 211 A CB -0.486 18.458 19.000 -0.093 0.000 0.787 211 A HN 0.703 nan 8.150 nan 0.000 0.465 212 S N -0.902 114.659 115.700 -0.231 0.000 2.500 212 S HA -0.085 4.386 4.470 0.000 0.000 0.239 212 S C 1.512 176.250 174.600 0.231 0.000 0.989 212 S CA 0.776 59.004 58.200 0.046 0.000 0.951 212 S CB -0.940 62.322 63.200 0.103 0.000 0.759 212 S HN 0.621 nan 8.310 nan 0.000 0.523 213 F N 1.745 121.598 119.950 -0.162 0.000 2.451 213 F HA 0.094 4.621 4.527 0.000 0.000 0.299 213 F C 2.628 178.482 175.800 0.090 0.000 1.101 213 F CA 0.022 58.003 58.000 -0.032 0.000 1.436 213 F CB -0.080 38.864 39.000 -0.093 0.000 1.074 213 F HN 0.159 nan 8.300 nan 0.000 0.553 214 R N -0.338 120.317 120.500 0.258 0.000 2.357 214 R HA -0.185 4.155 4.340 0.000 0.000 0.202 214 R C 1.686 178.130 176.300 0.240 0.000 1.047 214 R CA 0.494 56.750 56.100 0.259 0.000 1.034 214 R CB -0.681 29.757 30.300 0.231 0.000 0.875 214 R HN 0.442 nan 8.270 nan 0.000 0.473 215 Y N 0.401 120.794 120.300 0.154 0.000 2.114 215 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 215 Y C 2.166 178.142 175.900 0.126 0.000 1.165 215 Y CA 2.032 60.208 58.100 0.127 0.000 1.148 215 Y CB -0.206 38.323 38.460 0.115 0.000 0.972 215 Y HN 0.034 nan 8.280 nan 0.000 0.504 216 G N -2.776 106.266 108.800 0.403 0.000 2.762 216 G HA2 -0.093 3.868 3.960 0.000 0.000 0.209 216 G HA3 -0.093 3.868 3.960 0.000 0.000 0.209 216 G C 1.438 176.503 174.900 0.275 0.000 1.134 216 G CA 0.615 45.905 45.100 0.317 0.000 0.781 216 G HN 0.353 nan 8.290 nan 0.000 0.528 217 T N 0.701 115.412 114.554 0.262 0.000 3.163 217 T HA 0.116 4.466 4.350 0.000 0.000 0.260 217 T C 2.004 176.845 174.700 0.235 0.000 1.156 217 T CA 0.301 62.547 62.100 0.245 0.000 1.072 217 T CB -0.191 68.800 68.868 0.204 0.000 0.937 217 T HN 0.303 nan 8.240 nan 0.000 0.528 218 I N 1.069 121.751 120.570 0.186 0.000 2.406 218 I HA -0.039 4.131 4.170 0.000 0.000 0.249 218 I C 1.960 178.154 176.117 0.129 0.000 1.122 218 I CA 0.887 62.274 61.300 0.146 0.000 1.431 218 I CB 0.100 38.146 38.000 0.077 0.000 1.087 218 I HN 0.149 nan 8.210 nan 0.000 0.424 219 V N -1.533 118.446 119.914 0.108 0.000 3.488 219 V HA -0.080 4.040 4.120 0.000 0.000 0.273 219 V C 1.964 178.146 176.094 0.147 0.000 1.209 219 V CA 1.439 63.782 62.300 0.072 0.000 1.179 219 V CB -1.044 30.765 31.823 -0.024 0.000 0.842 219 V HN 0.447 nan 8.190 nan 0.000 0.515 220 S N 0.697 116.550 115.700 0.255 0.000 2.439 220 S HA 0.066 4.536 4.470 0.000 0.000 0.224 220 S C 1.383 176.063 174.600 0.133 0.000 1.029 220 S CA -0.089 58.296 58.200 0.309 0.000 0.946 220 S CB -0.252 63.147 63.200 0.330 0.000 0.797 220 S HN 0.788 nan 8.310 nan 0.000 0.504 221 R N 0.333 120.847 120.500 0.022 0.000 2.370 221 R HA 0.150 4.490 4.340 0.000 0.000 0.309 221 R C -0.774 175.333 176.300 -0.323 0.000 1.059 221 R CA 0.142 55.932 56.100 -0.516 0.000 0.981 221 R CB -0.811 29.250 30.300 -0.398 0.000 0.972 221 R HN 0.395 nan 8.270 nan 0.000 0.437 222 F N 1.388 121.157 119.950 -0.301 0.000 3.074 222 F HA -0.305 4.222 4.527 0.000 0.000 0.287 222 F C 0.384 176.156 175.800 -0.048 0.000 0.932 222 F CA 0.857 58.770 58.000 -0.147 0.000 0.995 222 F CB -0.894 38.036 39.000 -0.116 0.000 0.966 222 F HN 0.595 nan 8.300 nan 0.000 0.721 223 K N 1.485 121.928 120.400 0.072 0.000 2.379 223 K HA 0.139 4.459 4.320 0.000 0.000 0.284 223 K C 0.594 177.262 176.600 0.114 0.000 1.044 223 K CA 0.458 56.806 56.287 0.102 0.000 0.974 223 K CB 0.448 33.021 32.500 0.123 0.000 0.962 223 K HN 0.313 nan 8.250 nan 0.000 0.474 224 D N 2.025 122.488 120.400 0.104 0.000 3.091 224 D HA -0.143 4.497 4.640 0.000 0.000 0.216 224 D C -0.930 175.456 176.300 0.143 0.000 1.129 224 D CA 0.842 54.900 54.000 0.097 0.000 0.913 224 D CB -1.749 39.102 40.800 0.085 0.000 1.101 224 D HN 0.518 nan 8.370 nan 0.000 0.426 225 C N 0.162 119.567 119.300 0.174 0.000 2.808 225 C HA 0.730 5.190 4.460 0.000 0.000 0.261 225 C C 1.965 177.042 174.990 0.145 0.000 1.574 225 C CA -0.188 58.960 59.018 0.217 0.000 1.611 225 C CB -0.383 27.511 27.740 0.257 0.000 2.726 225 C HN 0.508 nan 8.230 nan 0.000 0.528 226 A N 1.122 124.012 122.820 0.117 0.000 1.897 226 A HA 0.185 4.505 4.320 0.000 0.000 0.215 226 A C 2.294 180.032 177.584 0.257 0.000 1.181 226 A CA 1.779 53.889 52.037 0.123 0.000 0.620 226 A CB -0.417 18.582 19.000 -0.001 0.000 0.821 226 A HN 0.687 nan 8.150 nan 0.000 0.443 227 A N -0.404 122.583 122.820 0.278 0.000 1.930 227 A HA 0.008 4.328 4.320 0.000 0.000 0.217 227 A C 2.106 179.919 177.584 0.382 0.000 1.175 227 A CA 1.302 53.630 52.037 0.485 0.000 0.627 227 A CB -0.528 18.687 19.000 0.359 0.000 0.815 227 A HN 0.453 nan 8.150 nan 0.000 0.443 228 L N -0.781 120.578 121.223 0.226 0.000 2.079 228 L HA -0.202 4.138 4.340 0.000 0.000 0.210 228 L C 2.616 179.587 176.870 0.167 0.000 1.081 228 L CA 1.969 56.908 54.840 0.166 0.000 0.752 228 L CB -0.589 41.492 42.059 0.037 0.000 0.896 228 L HN 0.457 nan 8.230 nan 0.000 0.433 229 A N -1.353 121.537 122.820 0.118 0.000 2.095 229 A HA -0.092 4.228 4.320 0.000 0.000 0.212 229 A C 2.140 179.829 177.584 0.174 0.000 1.162 229 A CA 1.096 53.158 52.037 0.042 0.000 0.753 229 A CB -0.446 18.536 19.000 -0.031 0.000 0.840 229 A HN 0.523 nan 8.150 nan 0.000 0.468 230 T N -3.253 111.494 114.554 0.321 0.000 3.088 230 T HA -0.036 4.314 4.350 0.000 0.000 0.259 230 T C 1.537 176.513 174.700 0.461 0.000 1.122 230 T CA 1.064 63.368 62.100 0.341 0.000 1.095 230 T CB -0.455 68.584 68.868 0.286 0.000 0.930 230 T HN 0.239 nan 8.240 nan 0.000 0.508 231 F N 2.918 123.137 119.950 0.448 0.000 2.060 231 F HA 0.245 4.772 4.527 0.000 0.000 0.295 231 F C 2.438 178.380 175.800 0.236 0.000 1.120 231 F CA 1.149 59.445 58.000 0.494 0.000 1.205 231 F CB -1.068 38.175 39.000 0.405 0.000 0.986 231 F HN 0.227 nan 8.300 nan 0.000 0.470 232 G N -1.602 107.155 108.800 -0.071 0.000 2.479 232 G HA2 -0.358 3.602 3.960 0.000 0.000 0.220 232 G HA3 -0.358 3.602 3.960 0.000 0.000 0.220 232 G C 1.491 176.329 174.900 -0.102 0.000 1.115 232 G CA 1.312 46.267 45.100 -0.241 0.000 0.757 232 G HN 0.600 nan 8.290 nan 0.000 0.560 233 H N -0.346 118.672 119.070 -0.085 0.000 2.355 233 H HA 0.145 4.701 4.556 0.000 0.000 0.303 233 H C 2.288 177.543 175.328 -0.122 0.000 1.061 233 H CA 0.898 56.893 56.048 -0.088 0.000 1.368 233 H CB -0.311 29.417 29.762 -0.056 0.000 1.412 233 H HN 0.138 nan 8.280 nan 0.000 0.523 234 L N 0.405 121.489 121.223 -0.232 0.000 1.990 234 L HA -0.232 4.108 4.340 0.000 0.000 0.213 234 L C 2.357 179.058 176.870 -0.283 0.000 1.072 234 L CA 1.988 56.630 54.840 -0.330 0.000 0.755 234 L CB -1.224 40.741 42.059 -0.157 0.000 0.889 234 L HN 0.516 nan 8.230 nan 0.000 0.432 235 C N -0.422 118.760 119.300 -0.197 0.000 2.413 235 C HA -0.168 4.292 4.460 0.000 0.000 0.277 235 C C 2.733 177.612 174.990 -0.186 0.000 1.228 235 C CA 0.809 59.721 59.018 -0.177 0.000 1.731 235 C CB -1.019 26.561 27.740 -0.267 0.000 2.042 235 C HN 0.475 nan 8.230 nan 0.000 0.468 236 K N 0.369 120.651 120.400 -0.197 0.000 2.152 236 K HA 0.002 4.322 4.320 0.000 0.000 0.206 236 K C 1.757 178.235 176.600 -0.203 0.000 1.048 236 K CA 1.122 57.312 56.287 -0.162 0.000 0.933 236 K CB -0.471 31.963 32.500 -0.109 0.000 0.721 236 K HN 0.510 nan 8.250 nan 0.000 0.447 237 I N 1.222 121.597 120.570 -0.325 0.000 3.226 237 I HA -0.117 4.053 4.170 0.000 0.000 0.277 237 I C 1.287 177.211 176.117 -0.322 0.000 1.243 237 I CA 1.063 62.148 61.300 -0.358 0.000 1.459 237 I CB -0.080 37.564 38.000 -0.592 0.000 1.093 237 I HN 0.145 nan 8.210 nan 0.000 0.453 238 T N -3.413 110.950 114.554 -0.318 0.000 3.105 238 T HA 0.226 4.576 4.350 0.000 0.000 0.253 238 T C 1.593 176.184 174.700 -0.181 0.000 1.047 238 T CA 0.422 62.340 62.100 -0.302 0.000 0.944 238 T CB 0.367 69.006 68.868 -0.382 0.000 1.016 238 T HN 0.390 nan 8.240 nan 0.000 0.544 239 G N 2.072 110.780 108.800 -0.153 0.000 2.317 239 G HA2 -0.377 3.584 3.960 0.000 0.000 0.265 239 G HA3 -0.377 3.584 3.960 0.000 0.000 0.265 239 G C 0.300 175.162 174.900 -0.063 0.000 0.983 239 G CA 1.097 46.138 45.100 -0.099 0.000 0.641 239 G HN 0.614 nan 8.290 nan 0.000 0.556 240 M N 1.154 120.723 119.600 -0.051 0.000 2.219 240 M HA 0.342 4.822 4.480 0.000 0.000 0.307 240 M C 1.400 177.711 176.300 0.017 0.000 1.116 240 M CA 0.597 55.905 55.300 0.013 0.000 1.181 240 M CB 0.557 33.203 32.600 0.077 0.000 1.410 240 M HN 0.466 nan 8.290 nan 0.000 0.454 241 S N -0.513 115.219 115.700 0.055 0.000 2.610 241 S HA 0.150 4.620 4.470 0.000 0.000 0.273 241 S C 1.150 175.803 174.600 0.088 0.000 1.274 241 S CA -0.223 58.006 58.200 0.049 0.000 1.023 241 S CB 1.324 64.560 63.200 0.061 0.000 0.962 241 S HN 0.878 nan 8.310 nan 0.000 0.523 242 T N 0.061 114.652 114.554 0.062 0.000 2.699 242 T HA -0.224 4.126 4.350 0.000 0.000 0.268 242 T C 1.518 176.398 174.700 0.300 0.000 1.036 242 T CA 1.682 63.859 62.100 0.128 0.000 1.147 242 T CB -0.889 68.037 68.868 0.097 0.000 0.862 242 T HN 0.809 nan 8.240 nan 0.000 0.446 243 E N 1.327 121.651 120.200 0.206 0.000 2.106 243 E HA -0.132 4.218 4.350 0.000 0.000 0.192 243 E C 1.846 178.562 176.600 0.194 0.000 0.984 243 E CA 1.324 57.838 56.400 0.189 0.000 0.806 243 E CB -0.512 29.262 29.700 0.124 0.000 0.750 243 E HN 0.570 nan 8.360 nan 0.000 0.458 244 D N 1.225 121.739 120.400 0.190 0.000 2.149 244 D HA -0.044 4.596 4.640 0.000 0.000 0.201 244 D C 2.260 178.756 176.300 0.327 0.000 0.972 244 D CA 0.628 54.757 54.000 0.215 0.000 0.835 244 D CB -0.039 40.876 40.800 0.191 0.000 0.966 244 D HN 0.018 nan 8.370 nan 0.000 0.476 245 V N 1.311 121.431 119.914 0.343 0.000 2.332 245 V HA -0.253 3.867 4.120 0.000 0.000 0.248 245 V C 2.466 178.861 176.094 0.500 0.000 1.055 245 V CA 1.930 64.501 62.300 0.452 0.000 1.038 245 V CB -0.751 31.362 31.823 0.485 0.000 0.651 245 V HN 0.234 nan 8.190 nan 0.000 0.450 246 T N -0.063 114.748 114.554 0.428 0.000 2.788 246 T HA -0.189 4.161 4.350 0.000 0.000 0.268 246 T C 1.964 176.769 174.700 0.175 0.000 1.044 246 T CA 2.033 64.316 62.100 0.305 0.000 1.139 246 T CB -0.447 68.552 68.868 0.218 0.000 0.867 246 T HN 0.805 nan 8.240 nan 0.000 0.454 247 T N -1.685 112.951 114.554 0.136 0.000 2.951 247 T HA -0.096 4.254 4.350 0.000 0.000 0.268 247 T C 1.543 176.182 174.700 -0.102 0.000 1.073 247 T CA 0.421 62.517 62.100 -0.007 0.000 1.134 247 T CB -0.687 68.149 68.868 -0.053 0.000 0.884 247 T HN 0.522 nan 8.240 nan 0.000 0.479 248 W N 1.411 122.659 121.300 -0.087 0.000 2.961 248 W HA 0.418 5.078 4.660 0.000 0.000 0.240 248 W C 0.233 176.717 176.519 -0.058 0.000 1.305 248 W CA -0.808 56.413 57.345 -0.207 0.000 1.465 248 W CB -0.345 28.663 29.460 -0.753 0.000 1.135 248 W HN 0.221 nan 8.180 nan 0.000 0.688 249 I N 1.669 122.268 120.570 0.048 0.000 2.517 249 I HA -0.082 4.088 4.170 0.000 0.000 0.285 249 I C 0.628 176.615 176.117 -0.216 0.000 1.106 249 I CA 0.622 61.725 61.300 -0.328 0.000 1.402 249 I CB 0.495 38.303 38.000 -0.320 0.000 1.399 249 I HN -0.150 nan 8.210 nan 0.000 0.535 250 L N 6.569 127.643 121.223 -0.247 0.000 3.289 250 L HA 0.329 4.669 4.340 0.000 0.000 0.291 250 L C -0.850 175.963 176.870 -0.095 0.000 1.279 250 L CA -0.129 54.648 54.840 -0.104 0.000 1.025 250 L CB -0.314 41.754 42.059 0.014 0.000 1.413 250 L HN 0.623 nan 8.230 nan 0.000 0.593 251 N N -0.778 117.830 118.700 -0.152 0.000 2.425 251 N HA 0.307 5.047 4.740 0.000 0.000 0.289 251 N C 0.456 175.914 175.510 -0.086 0.000 1.074 251 N CA -0.846 52.148 53.050 -0.093 0.000 0.905 251 N CB 1.496 39.931 38.487 -0.087 0.000 1.586 251 N HN -0.206 nan 8.380 nan 0.000 0.490 252 R N 1.529 121.999 120.500 -0.050 0.000 2.162 252 R HA -0.196 4.144 4.340 0.000 0.000 0.245 252 R C 1.163 177.438 176.300 -0.042 0.000 1.129 252 R CA 1.843 57.919 56.100 -0.041 0.000 0.940 252 R CB -0.286 29.999 30.300 -0.025 0.000 0.875 252 R HN 0.779 nan 8.270 nan 0.000 0.437 253 E N 0.300 120.479 120.200 -0.034 0.000 2.482 253 E HA -0.039 4.311 4.350 0.000 0.000 0.196 253 E C 1.908 178.502 176.600 -0.009 0.000 1.047 253 E CA 0.457 56.844 56.400 -0.021 0.000 0.869 253 E CB -0.288 29.402 29.700 -0.017 0.000 0.836 253 E HN 0.174 nan 8.360 nan 0.000 0.520 254 V N 1.145 121.033 119.914 -0.044 0.000 2.599 254 V HA 0.031 4.151 4.120 0.000 0.000 0.245 254 V C 2.421 178.497 176.094 -0.031 0.000 1.046 254 V CA 1.339 63.618 62.300 -0.036 0.000 1.065 254 V CB -0.363 31.311 31.823 -0.249 0.000 0.703 254 V HN 0.376 nan 8.190 nan 0.000 0.464 255 A N -0.322 122.448 122.820 -0.083 0.000 1.968 255 A HA -0.184 4.136 4.320 0.000 0.000 0.217 255 A C 1.961 179.516 177.584 -0.049 0.000 1.169 255 A CA 1.603 53.597 52.037 -0.071 0.000 0.638 255 A CB -0.480 18.475 19.000 -0.077 0.000 0.812 255 A HN 0.476 nan 8.150 nan 0.000 0.446 256 D N 0.078 120.457 120.400 -0.035 0.000 2.123 256 D HA -0.147 4.493 4.640 0.000 0.000 0.196 256 D C 1.936 178.219 176.300 -0.028 0.000 0.992 256 D CA 1.552 55.537 54.000 -0.025 0.000 0.833 256 D CB -0.223 40.566 40.800 -0.017 0.000 0.954 256 D HN 0.668 nan 8.370 nan 0.000 0.455 257 E N -0.327 119.858 120.200 -0.025 0.000 2.072 257 E HA -0.128 4.223 4.350 0.000 0.000 0.190 257 E C 1.947 178.468 176.600 -0.130 0.000 0.982 257 E CA 0.408 56.782 56.400 -0.045 0.000 0.803 257 E CB -0.072 29.640 29.700 0.021 0.000 0.755 257 E HN 0.099 nan 8.360 nan 0.000 0.453 258 M N 1.057 120.565 119.600 -0.154 0.000 2.108 258 M HA -0.140 4.340 4.480 0.000 0.000 0.261 258 M C 2.120 178.324 176.300 -0.160 0.000 1.066 258 M CA 1.336 56.477 55.300 -0.266 0.000 1.107 258 M CB -0.270 32.220 32.600 -0.184 0.000 1.356 258 M HN -0.058 nan 8.290 nan 0.000 0.406 259 V N 0.373 120.236 119.914 -0.084 0.000 2.295 259 V HA -0.301 3.819 4.120 0.000 0.000 0.246 259 V C 2.493 178.583 176.094 -0.006 0.000 1.049 259 V CA 2.293 64.570 62.300 -0.039 0.000 1.024 259 V CB -0.959 30.849 31.823 -0.025 0.000 0.648 259 V HN 0.691 nan 8.190 nan 0.000 0.447 260 Q N -0.662 119.137 119.800 -0.002 0.000 2.096 260 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 260 Q C 2.227 178.284 176.000 0.095 0.000 0.982 260 Q CA 2.223 58.064 55.803 0.063 0.000 0.850 260 Q CB -0.162 28.581 28.738 0.009 0.000 0.901 260 Q HN 0.585 nan 8.270 nan 0.000 0.422 261 M N -0.398 119.196 119.600 -0.010 0.000 2.099 261 M HA -0.119 4.361 4.480 0.000 0.000 0.262 261 M C 1.877 178.323 176.300 0.243 0.000 1.067 261 M CA 1.163 56.510 55.300 0.077 0.000 1.124 261 M CB 0.000 32.568 32.600 -0.054 0.000 1.353 261 M HN 0.261 nan 8.290 nan 0.000 0.410 262 M N 0.366 120.018 119.600 0.087 0.000 2.659 262 M HA 0.108 4.588 4.480 0.000 0.000 0.243 262 M C 0.305 176.672 176.300 0.113 0.000 1.111 262 M CA 0.126 55.484 55.300 0.096 0.000 1.070 262 M CB -1.506 31.102 32.600 0.013 0.000 1.525 262 M HN 0.207 nan 8.290 nan 0.000 0.517 263 L N 3.864 125.158 121.223 0.117 0.000 2.653 263 L HA -0.037 4.304 4.340 0.000 0.000 0.288 263 L C -1.840 175.061 176.870 0.052 0.000 1.243 263 L CA -0.158 54.693 54.840 0.018 0.000 0.906 263 L CB 0.122 42.074 42.059 -0.178 0.000 1.154 263 L HN 0.032 nan 8.230 nan 0.000 0.498 264 P HA 0.254 nan 4.420 nan 0.000 0.284 264 P C -0.033 177.300 177.300 0.056 0.000 1.292 264 P CA 0.180 63.307 63.100 0.046 0.000 0.800 264 P CB 0.734 32.449 31.700 0.024 0.000 1.188 265 G N 0.542 109.377 108.800 0.059 0.000 2.323 265 G HA2 -0.208 3.752 3.960 0.000 0.000 0.292 265 G HA3 -0.208 3.752 3.960 0.000 0.000 0.292 265 G C 0.485 175.481 174.900 0.161 0.000 1.040 265 G CA 0.057 45.194 45.100 0.062 0.000 0.942 265 G HN 0.541 nan 8.290 nan 0.000 0.506 266 Q N -0.810 119.106 119.800 0.193 0.000 2.113 266 Q HA 0.158 4.498 4.340 0.000 0.000 0.225 266 Q C 1.070 177.259 176.000 0.316 0.000 0.786 266 Q CA 0.536 56.587 55.803 0.414 0.000 0.989 266 Q CB 0.393 29.423 28.738 0.487 0.000 1.174 266 Q HN 0.864 nan 8.270 nan 0.000 0.470 267 E N 0.750 120.986 120.200 0.061 0.000 3.286 267 E HA -0.235 4.115 4.350 0.000 0.000 0.292 267 E C 1.139 177.802 176.600 0.106 0.000 0.928 267 E CA 0.734 57.127 56.400 -0.013 0.000 0.982 267 E CB -2.004 27.560 29.700 -0.227 0.000 1.500 267 E HN 0.378 nan 8.360 nan 0.000 0.441 268 I N 1.160 121.808 120.570 0.130 0.000 2.065 268 I HA -0.333 3.837 4.170 0.000 0.000 0.236 268 I C 2.355 178.541 176.117 0.115 0.000 1.028 268 I CA 2.565 63.925 61.300 0.099 0.000 1.299 268 I CB -1.188 36.847 38.000 0.059 0.000 1.015 268 I HN 0.122 nan 8.210 nan 0.000 0.396 269 D N 1.291 121.741 120.400 0.083 0.000 2.384 269 D HA -0.150 4.490 4.640 0.000 0.000 0.222 269 D C 1.060 177.400 176.300 0.066 0.000 0.976 269 D CA 0.666 54.707 54.000 0.069 0.000 0.915 269 D CB -0.374 40.458 40.800 0.054 0.000 0.896 269 D HN 0.307 nan 8.370 nan 0.000 0.523 270 K N 0.559 120.999 120.400 0.067 0.000 2.382 270 K HA 0.234 4.554 4.320 0.000 0.000 0.275 270 K C 1.099 177.741 176.600 0.070 0.000 1.009 270 K CA 0.309 56.621 56.287 0.042 0.000 0.970 270 K CB 1.395 33.899 32.500 0.006 0.000 0.934 270 K HN 0.006 nan 8.250 nan 0.000 0.479 271 A N 4.487 127.327 122.820 0.033 0.000 1.885 271 A HA -0.221 4.099 4.320 0.000 0.000 0.215 271 A C 0.025 177.666 177.584 0.096 0.000 1.255 271 A CA 1.998 54.049 52.037 0.023 0.000 0.692 271 A CB -0.460 18.497 19.000 -0.072 0.000 0.842 271 A HN 0.804 nan 8.150 nan 0.000 0.465 272 D N -1.154 119.270 120.400 0.039 0.000 2.432 272 D HA 0.508 5.148 4.640 0.000 0.000 0.265 272 D C -0.427 176.034 176.300 0.268 0.000 1.160 272 D CA 0.078 54.167 54.000 0.148 0.000 0.911 272 D CB 1.175 41.871 40.800 -0.174 0.000 1.052 272 D HN 0.303 nan 8.370 nan 0.000 0.508 273 S N 0.653 116.491 115.700 0.229 0.000 2.767 273 S HA 0.356 4.826 4.470 0.000 0.000 0.300 273 S C 0.559 175.357 174.600 0.330 0.000 1.123 273 S CA -0.512 57.821 58.200 0.222 0.000 0.992 273 S CB 0.754 64.064 63.200 0.183 0.000 1.138 273 S HN 0.444 nan 8.310 nan 0.000 0.550 274 Y N 0.800 121.404 120.300 0.506 0.000 2.420 274 Y HA -0.030 4.520 4.550 0.000 0.000 0.292 274 Y C 2.490 178.675 175.900 0.476 0.000 1.119 274 Y CA 0.660 59.094 58.100 0.558 0.000 1.229 274 Y CB 0.004 38.748 38.460 0.473 0.000 1.026 274 Y HN 0.592 nan 8.280 nan 0.000 0.554 275 M N 1.638 121.597 119.600 0.599 0.000 2.089 275 M HA -0.188 4.292 4.480 0.000 0.000 0.257 275 M C -1.253 175.091 176.300 0.074 0.000 1.071 275 M CA 2.144 57.675 55.300 0.385 0.000 1.096 275 M CB -1.707 31.134 32.600 0.402 0.000 1.330 275 M HN 0.011 nan 8.290 nan 0.000 0.403 276 P HA -0.140 nan 4.420 nan 0.000 0.220 276 P C 0.151 176.960 177.300 -0.817 0.000 1.144 276 P CA 1.465 63.941 63.100 -1.040 0.000 0.800 276 P CB -0.360 30.214 31.700 -1.877 0.000 0.772 277 Y N -1.561 118.703 120.300 -0.059 0.000 2.636 277 Y HA 0.226 4.776 4.550 0.000 0.000 0.260 277 Y C 1.923 177.836 175.900 0.022 0.000 1.177 277 Y CA -0.623 57.426 58.100 -0.085 0.000 1.209 277 Y CB -1.102 37.222 38.460 -0.226 0.000 1.166 277 Y HN -0.151 nan 8.280 nan 0.000 0.531 278 L N -1.869 119.455 121.223 0.168 0.000 2.103 278 L HA -0.271 4.069 4.340 0.000 0.000 0.215 278 L C 1.619 178.519 176.870 0.050 0.000 1.080 278 L CA 1.753 56.660 54.840 0.112 0.000 0.764 278 L CB -0.527 41.617 42.059 0.141 0.000 0.890 278 L HN 0.124 nan 8.230 nan 0.000 0.435 279 I N 0.660 121.268 120.570 0.063 0.000 2.193 279 I HA -0.176 3.994 4.170 0.000 0.000 0.240 279 I C 2.256 178.395 176.117 0.038 0.000 1.084 279 I CA 1.490 62.820 61.300 0.050 0.000 1.365 279 I CB -1.143 36.902 38.000 0.075 0.000 1.064 279 I HN 0.346 nan 8.210 nan 0.000 0.410 280 D N 0.357 120.764 120.400 0.012 0.000 2.183 280 D HA -0.106 4.534 4.640 0.000 0.000 0.203 280 D C 1.874 178.127 176.300 -0.078 0.000 0.969 280 D CA 0.924 54.885 54.000 -0.066 0.000 0.842 280 D CB -0.089 40.611 40.800 -0.168 0.000 0.957 280 D HN 0.170 nan 8.370 nan 0.000 0.484 281 F N 0.458 120.403 119.950 -0.007 0.000 2.802 281 F HA 0.188 4.715 4.527 0.000 0.000 0.300 281 F C 1.946 177.650 175.800 -0.161 0.000 1.168 281 F CA 0.253 58.199 58.000 -0.092 0.000 1.433 281 F CB -0.522 38.404 39.000 -0.123 0.000 1.115 281 F HN -0.023 nan 8.300 nan 0.000 0.582 282 G N 0.554 109.368 108.800 0.024 0.000 2.203 282 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 282 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 282 G C 1.165 175.896 174.900 -0.281 0.000 1.012 282 G CA 0.618 45.683 45.100 -0.058 0.000 0.749 282 G HN 0.472 nan 8.290 nan 0.000 0.512 283 L N -0.509 120.438 121.223 -0.460 0.000 2.362 283 L HA 0.279 4.619 4.340 0.000 0.000 0.219 283 L C 1.400 177.987 176.870 -0.472 0.000 1.134 283 L CA 1.183 55.424 54.840 -0.997 0.000 0.807 283 L CB -0.091 41.520 42.059 -0.747 0.000 0.927 283 L HN 0.398 nan 8.230 nan 0.000 0.447 284 S N -1.175 114.407 115.700 -0.197 0.000 2.537 284 S HA 0.414 4.884 4.470 0.000 0.000 0.270 284 S C 0.200 174.780 174.600 -0.034 0.000 1.142 284 S CA -0.243 57.913 58.200 -0.074 0.000 0.870 284 S CB 1.808 64.987 63.200 -0.035 0.000 1.112 284 S HN 0.110 nan 8.310 nan 0.000 0.466 285 S N 2.025 117.715 115.700 -0.018 0.000 2.730 285 S HA 0.465 4.935 4.470 0.000 0.000 0.244 285 S C -0.200 174.395 174.600 -0.008 0.000 1.022 285 S CA -0.442 57.758 58.200 -0.001 0.000 1.014 285 S CB 0.006 63.212 63.200 0.010 0.000 0.963 285 S HN 0.565 nan 8.310 nan 0.000 0.540 286 K N 2.109 122.491 120.400 -0.030 0.000 2.745 286 K HA 0.236 4.556 4.320 0.000 0.000 0.293 286 K C -0.728 175.812 176.600 -0.100 0.000 1.271 286 K CA 0.160 56.417 56.287 -0.050 0.000 1.060 286 K CB 0.932 33.401 32.500 -0.052 0.000 1.394 286 K HN 0.139 nan 8.250 nan 0.000 0.537 287 S N 3.873 119.531 115.700 -0.070 0.000 2.533 287 S HA 0.251 4.721 4.470 0.000 0.000 0.282 287 S C -1.342 173.108 174.600 -0.250 0.000 1.304 287 S CA -0.756 57.387 58.200 -0.095 0.000 1.063 287 S CB 0.595 63.836 63.200 0.068 0.000 0.881 287 S HN 0.507 nan 8.310 nan 0.000 0.493 288 P HA 0.063 nan 4.420 nan 0.000 0.247 288 P C -0.319 176.512 177.300 -0.783 0.000 1.225 288 P CA 0.566 63.191 63.100 -0.791 0.000 0.768 288 P CB -0.301 30.613 31.700 -1.309 0.000 1.020 289 Y N -0.633 119.632 120.300 -0.059 0.000 2.481 289 Y HA 0.149 4.699 4.550 0.000 0.000 0.247 289 Y C 1.474 177.376 175.900 0.003 0.000 1.151 289 Y CA -0.594 57.498 58.100 -0.013 0.000 1.238 289 Y CB -0.404 38.080 38.460 0.040 0.000 1.179 289 Y HN -0.077 nan 8.280 nan 0.000 0.524 290 S N -0.479 115.254 115.700 0.055 0.000 2.576 290 S HA 0.050 4.520 4.470 0.000 0.000 0.276 290 S C 1.735 176.338 174.600 0.005 0.000 1.339 290 S CA 0.040 58.259 58.200 0.033 0.000 1.039 290 S CB 1.635 64.834 63.200 -0.001 0.000 0.902 290 S HN 0.365 nan 8.310 nan 0.000 0.516 291 S N 2.194 117.849 115.700 -0.075 0.000 2.380 291 S HA -0.203 4.267 4.470 0.000 0.000 0.229 291 S C 1.861 176.436 174.600 -0.042 0.000 1.043 291 S CA 1.881 59.962 58.200 -0.198 0.000 1.038 291 S CB -1.203 61.699 63.200 -0.496 0.000 0.872 291 S HN 1.503 nan 8.310 nan 0.000 0.456 292 V N -0.979 118.916 119.914 -0.032 0.000 2.591 292 V HA 0.198 4.318 4.120 0.000 0.000 0.249 292 V C 2.148 178.242 176.094 0.000 0.000 1.053 292 V CA 1.568 63.863 62.300 -0.007 0.000 1.068 292 V CB -0.704 31.112 31.823 -0.012 0.000 0.689 292 V HN 0.256 nan 8.190 nan 0.000 0.462 293 K N 1.176 121.568 120.400 -0.013 0.000 2.426 293 K HA 0.209 4.529 4.320 0.000 0.000 0.193 293 K C 0.402 177.003 176.600 0.001 0.000 1.028 293 K CA 0.317 56.588 56.287 -0.027 0.000 1.047 293 K CB -0.110 32.343 32.500 -0.078 0.000 0.821 293 K HN 0.616 nan 8.250 nan 0.000 0.513 294 N N 0.722 119.454 118.700 0.054 0.000 2.642 294 N HA 0.126 4.866 4.740 0.000 0.000 0.308 294 N C -2.385 173.278 175.510 0.255 0.000 1.914 294 N CA -0.993 52.142 53.050 0.141 0.000 0.893 294 N CB 1.468 40.038 38.487 0.139 0.000 1.322 294 N HN -0.075 nan 8.380 nan 0.000 0.490 295 P HA -0.056 nan 4.420 nan 0.000 0.215 295 P C 1.454 178.917 177.300 0.273 0.000 1.157 295 P CA 1.105 64.324 63.100 0.198 0.000 0.863 295 P CB 0.410 32.158 31.700 0.081 0.000 0.787 296 A N -0.974 121.972 122.820 0.210 0.000 1.898 296 A HA -0.176 4.144 4.320 0.000 0.000 0.216 296 A C 2.161 179.960 177.584 0.360 0.000 1.181 296 A CA 1.370 53.545 52.037 0.231 0.000 0.620 296 A CB -1.877 17.193 19.000 0.117 0.000 0.819 296 A HN 0.169 nan 8.150 nan 0.000 0.442 297 F N -0.268 119.823 119.950 0.235 0.000 2.234 297 F HA -0.135 4.392 4.527 0.000 0.000 0.299 297 F C 2.173 178.236 175.800 0.438 0.000 1.087 297 F CA 2.130 60.318 58.000 0.313 0.000 1.340 297 F CB -0.266 38.861 39.000 0.211 0.000 1.031 297 F HN 0.461 nan 8.300 nan 0.000 0.500 298 H N -0.718 118.629 119.070 0.462 0.000 2.357 298 H HA -0.163 4.393 4.556 0.000 0.000 0.301 298 H C 2.056 177.536 175.328 0.253 0.000 1.082 298 H CA 2.231 58.493 56.048 0.356 0.000 1.342 298 H CB -0.670 29.279 29.762 0.313 0.000 1.389 298 H HN 0.397 nan 8.280 nan 0.000 0.511 299 F N -0.639 119.407 119.950 0.160 0.000 2.031 299 F HA -0.218 4.309 4.527 -0.000 0.000 0.295 299 F C 2.307 178.146 175.800 0.064 0.000 1.133 299 F CA 1.781 59.833 58.000 0.086 0.000 1.188 299 F CB -0.662 38.432 39.000 0.158 0.000 0.974 299 F HN 0.352 nan 8.300 nan 0.000 0.473 300 W N 1.658 122.932 121.300 -0.045 0.000 2.292 300 W HA -0.220 4.440 4.660 0.000 0.000 0.330 300 W C 2.440 178.784 176.519 -0.292 0.000 1.264 300 W CA 2.776 60.018 57.345 -0.171 0.000 1.235 300 W CB -1.231 28.205 29.460 -0.041 0.000 1.164 300 W HN 0.151 nan 8.180 nan 0.000 0.461 301 G N -0.420 108.125 108.800 -0.426 0.000 2.505 301 G HA2 -0.389 3.571 3.960 0.000 0.000 0.220 301 G HA3 -0.389 3.571 3.960 0.000 0.000 0.220 301 G C 1.334 175.917 174.900 -0.528 0.000 1.145 301 G CA 1.570 46.226 45.100 -0.739 0.000 0.761 301 G HN 0.425 nan 8.290 nan 0.000 0.571 302 Q N -0.707 118.844 119.800 -0.416 0.000 2.033 302 Q HA 0.114 4.454 4.340 0.000 0.000 0.196 302 Q C 2.448 178.243 176.000 -0.341 0.000 0.970 302 Q CA 0.782 56.391 55.803 -0.324 0.000 0.828 302 Q CB -0.555 27.981 28.738 -0.336 0.000 0.895 302 Q HN 0.372 nan 8.270 nan 0.000 0.440 303 L N 0.151 121.106 121.223 -0.447 0.000 2.021 303 L HA -0.263 4.077 4.340 0.000 0.000 0.215 303 L C 1.948 178.619 176.870 -0.331 0.000 1.074 303 L CA 2.338 56.940 54.840 -0.396 0.000 0.760 303 L CB -1.184 40.514 42.059 -0.602 0.000 0.889 303 L HN 0.251 nan 8.230 nan 0.000 0.433 304 T N -0.151 114.113 114.554 -0.484 0.000 2.595 304 T HA -0.200 4.150 4.350 0.000 0.000 0.264 304 T C 1.893 176.306 174.700 -0.480 0.000 1.058 304 T CA 1.863 63.632 62.100 -0.550 0.000 1.166 304 T CB -0.725 67.614 68.868 -0.881 0.000 0.863 304 T HN 0.597 nan 8.240 nan 0.000 0.415 305 A N 1.389 123.919 122.820 -0.484 0.000 1.903 305 A HA -0.155 4.165 4.320 0.000 0.000 0.219 305 A C 2.252 179.691 177.584 -0.241 0.000 1.191 305 A CA 2.039 53.846 52.037 -0.384 0.000 0.638 305 A CB -1.074 17.736 19.000 -0.316 0.000 0.823 305 A HN 0.455 nan 8.150 nan 0.000 0.451 306 L N -0.752 120.360 121.223 -0.185 0.000 1.971 306 L HA -0.192 4.148 4.340 0.000 0.000 0.215 306 L C 2.157 178.943 176.870 -0.140 0.000 1.072 306 L CA 2.022 56.788 54.840 -0.124 0.000 0.758 306 L CB -0.689 41.312 42.059 -0.095 0.000 0.889 306 L HN 0.273 nan 8.230 nan 0.000 0.433 307 L N -0.573 120.557 121.223 -0.156 0.000 2.089 307 L HA -0.211 4.129 4.340 0.000 0.000 0.213 307 L C 1.992 178.765 176.870 -0.162 0.000 1.079 307 L CA 1.339 56.085 54.840 -0.157 0.000 0.758 307 L CB -1.467 40.514 42.059 -0.131 0.000 0.891 307 L HN 0.298 nan 8.230 nan 0.000 0.433 308 L N -0.683 120.424 121.223 -0.193 0.000 2.718 308 L HA 0.059 4.399 4.340 0.000 0.000 0.242 308 L C 0.999 177.770 176.870 -0.165 0.000 1.203 308 L CA 0.443 55.171 54.840 -0.186 0.000 1.011 308 L CB -1.348 40.529 42.059 -0.304 0.000 1.250 308 L HN 0.305 nan 8.230 nan 0.000 0.437 309 R N -2.005 118.406 120.500 -0.148 0.000 3.804 309 R HA -0.166 4.174 4.340 0.000 0.000 0.459 309 R C 0.706 176.955 176.300 -0.085 0.000 1.009 309 R CA 0.852 56.882 56.100 -0.116 0.000 1.210 309 R CB -2.119 28.118 30.300 -0.105 0.000 1.860 309 R HN 0.323 nan 8.270 nan 0.000 0.526 310 S N -0.068 115.583 115.700 -0.082 0.000 2.552 310 S HA 0.079 4.549 4.470 0.000 0.000 0.289 310 S C 1.613 176.214 174.600 0.002 0.000 1.304 310 S CA 0.516 58.717 58.200 0.002 0.000 1.063 310 S CB 0.807 64.073 63.200 0.110 0.000 0.848 310 S HN 0.334 nan 8.310 nan 0.000 0.499 311 T N 4.800 119.361 114.554 0.012 0.000 2.852 311 T HA -0.022 4.328 4.350 0.000 0.000 0.256 311 T C 1.949 176.630 174.700 -0.032 0.000 1.038 311 T CA 0.648 62.738 62.100 -0.017 0.000 1.141 311 T CB -0.325 68.531 68.868 -0.019 0.000 0.869 311 T HN 0.693 nan 8.240 nan 0.000 0.439 312 R N 1.882 122.346 120.500 -0.059 0.000 2.122 312 R HA -0.185 4.155 4.340 0.000 0.000 0.236 312 R C 2.671 178.917 176.300 -0.090 0.000 1.129 312 R CA 2.039 58.061 56.100 -0.130 0.000 0.925 312 R CB -0.953 29.135 30.300 -0.352 0.000 0.850 312 R HN 0.406 nan 8.270 nan 0.000 0.431 313 A N 1.218 124.003 122.820 -0.058 0.000 1.948 313 A HA -0.243 4.077 4.320 0.000 0.000 0.220 313 A C 2.195 179.756 177.584 -0.039 0.000 1.177 313 A CA 1.740 53.746 52.037 -0.050 0.000 0.636 313 A CB -0.765 18.213 19.000 -0.037 0.000 0.815 313 A HN 0.544 nan 8.150 nan 0.000 0.449 314 R N -0.722 119.760 120.500 -0.031 0.000 2.270 314 R HA -0.252 4.088 4.340 0.000 0.000 0.260 314 R C 0.470 176.766 176.300 -0.006 0.000 1.127 314 R CA 2.130 58.218 56.100 -0.020 0.000 0.969 314 R CB -0.234 30.052 30.300 -0.024 0.000 0.918 314 R HN 0.560 nan 8.270 nan 0.000 0.455 315 N N -1.001 117.693 118.700 -0.009 0.000 2.204 315 N HA 0.157 4.898 4.740 0.000 0.000 0.219 315 N C -0.946 174.581 175.510 0.029 0.000 1.151 315 N CA 0.322 53.376 53.050 0.006 0.000 0.867 315 N CB 1.263 39.746 38.487 -0.006 0.000 1.043 315 N HN 0.201 nan 8.380 nan 0.000 0.516 316 A N 1.453 124.295 122.820 0.036 0.000 2.425 316 A HA 0.282 4.602 4.320 0.000 0.000 0.249 316 A C 0.937 178.600 177.584 0.131 0.000 1.084 316 A CA -0.488 51.606 52.037 0.094 0.000 0.781 316 A CB 0.557 19.577 19.000 0.033 0.000 1.019 316 A HN 0.232 nan 8.150 nan 0.000 0.490 317 R N 2.625 123.235 120.500 0.183 0.000 2.641 317 R HA 0.097 4.437 4.340 0.000 0.000 0.269 317 R C -0.358 176.071 176.300 0.214 0.000 1.074 317 R CA 0.020 56.214 56.100 0.157 0.000 1.133 317 R CB 0.427 30.797 30.300 0.118 0.000 1.029 317 R HN 0.794 nan 8.270 nan 0.000 0.488 318 Q N 4.119 124.012 119.800 0.156 0.000 2.441 318 Q HA 0.284 4.624 4.340 0.000 0.000 0.234 318 Q C -2.124 173.949 176.000 0.121 0.000 1.078 318 Q CA -1.996 53.900 55.803 0.155 0.000 0.907 318 Q CB 0.849 29.581 28.738 -0.010 0.000 1.269 318 Q HN 0.417 nan 8.270 nan 0.000 0.502 319 P HA -0.049 nan 4.420 nan 0.000 0.267 319 P C -0.861 176.509 177.300 0.116 0.000 1.201 319 P CA 0.343 63.526 63.100 0.138 0.000 0.775 319 P CB 0.683 32.484 31.700 0.168 0.000 0.854 320 D N 1.097 121.540 120.400 0.073 0.000 2.387 320 D HA 0.087 4.727 4.640 0.000 0.000 0.255 320 D C -0.022 176.235 176.300 -0.072 0.000 1.081 320 D CA -0.181 53.861 54.000 0.071 0.000 0.994 320 D CB 0.419 41.254 40.800 0.059 0.000 1.127 320 D HN 0.393 nan 8.370 nan 0.000 0.513 321 D N 0.397 120.715 120.400 -0.136 0.000 2.708 321 D HA -0.157 4.483 4.640 0.000 0.000 0.236 321 D C -0.012 176.119 176.300 -0.282 0.000 1.146 321 D CA 0.770 54.657 54.000 -0.188 0.000 0.662 321 D CB -1.190 39.555 40.800 -0.091 0.000 1.059 321 D HN 0.409 nan 8.370 nan 0.000 0.428 322 I N -3.508 116.733 120.570 -0.548 0.000 2.957 322 I HA 0.477 4.647 4.170 0.000 0.000 0.310 322 I C 0.290 175.988 176.117 -0.697 0.000 1.063 322 I CA -1.111 59.883 61.300 -0.510 0.000 1.033 322 I CB 2.011 39.759 38.000 -0.420 0.000 1.230 322 I HN -0.267 nan 8.210 nan 0.000 0.447 323 E N 1.895 121.868 120.200 -0.379 0.000 2.003 323 E HA 0.152 4.502 4.350 0.000 0.000 0.279 323 E C -0.381 176.093 176.600 -0.210 0.000 1.132 323 E CA -0.097 56.144 56.400 -0.266 0.000 0.888 323 E CB 0.346 29.991 29.700 -0.093 0.000 1.056 323 E HN 0.675 nan 8.360 nan 0.000 0.399 324 Y N 1.394 121.626 120.300 -0.113 0.000 2.373 324 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 324 Y C 2.105 178.081 175.900 0.128 0.000 1.129 324 Y CA 0.884 58.894 58.100 -0.150 0.000 1.226 324 Y CB 0.493 38.813 38.460 -0.234 0.000 1.000 324 Y HN 0.441 nan 8.280 nan 0.000 0.549 325 T N -3.535 111.174 114.554 0.258 0.000 3.244 325 T HA 0.191 4.541 4.350 0.000 0.000 0.254 325 T C 0.898 175.734 174.700 0.227 0.000 1.024 325 T CA 0.349 62.602 62.100 0.255 0.000 0.920 325 T CB 0.090 69.075 68.868 0.195 0.000 1.042 325 T HN 0.082 nan 8.240 nan 0.000 0.572 326 S N -0.257 115.580 115.700 0.229 0.000 2.692 326 S HA 0.245 4.715 4.470 0.000 0.000 0.269 326 S C 1.164 175.916 174.600 0.253 0.000 1.080 326 S CA -0.355 57.968 58.200 0.205 0.000 1.058 326 S CB 0.096 63.376 63.200 0.133 0.000 0.982 326 S HN 0.172 nan 8.310 nan 0.000 0.534 327 L N 2.883 124.297 121.223 0.319 0.000 2.131 327 L HA 0.044 4.384 4.340 0.000 0.000 0.206 327 L C 2.722 179.917 176.870 0.541 0.000 1.087 327 L CA 2.145 57.258 54.840 0.454 0.000 0.767 327 L CB -1.664 40.747 42.059 0.587 0.000 0.917 327 L HN 0.546 nan 8.230 nan 0.000 0.441 328 T N -5.049 109.842 114.554 0.563 0.000 2.812 328 T HA -0.142 4.208 4.350 0.000 0.000 0.264 328 T C 1.869 176.808 174.700 0.398 0.000 1.042 328 T CA 1.606 64.009 62.100 0.505 0.000 1.140 328 T CB -0.809 68.397 68.868 0.563 0.000 0.870 328 T HN 0.155 nan 8.240 nan 0.000 0.445 329 T N 2.537 117.300 114.554 0.349 0.000 2.652 329 T HA -0.004 4.346 4.350 0.000 0.000 0.267 329 T C 2.384 177.205 174.700 0.202 0.000 1.039 329 T CA 1.563 63.826 62.100 0.273 0.000 1.153 329 T CB -0.898 68.127 68.868 0.262 0.000 0.863 329 T HN 0.596 nan 8.240 nan 0.000 0.428 330 A N 0.732 123.706 122.820 0.256 0.000 2.172 330 A HA 0.240 4.560 4.320 0.000 0.000 0.216 330 A C 2.336 180.196 177.584 0.460 0.000 1.154 330 A CA 1.567 53.793 52.037 0.315 0.000 0.701 330 A CB -0.861 18.328 19.000 0.315 0.000 0.789 330 A HN 0.529 nan 8.150 nan 0.000 0.465 331 G N -0.701 108.311 108.800 0.353 0.000 2.524 331 G HA2 0.007 3.967 3.960 0.000 0.000 0.210 331 G HA3 0.007 3.967 3.960 0.000 0.000 0.210 331 G C 1.445 176.364 174.900 0.032 0.000 1.187 331 G CA 0.493 45.667 45.100 0.123 0.000 0.825 331 G HN 0.321 nan 8.290 nan 0.000 0.558 332 L N -0.104 121.182 121.223 0.105 0.000 2.054 332 L HA -0.191 4.149 4.340 0.000 0.000 0.220 332 L C 2.805 179.693 176.870 0.031 0.000 1.081 332 L CA 1.703 56.569 54.840 0.044 0.000 0.780 332 L CB -0.194 41.935 42.059 0.115 0.000 0.893 332 L HN 0.299 nan 8.230 nan 0.000 0.438 333 L N -1.452 119.821 121.223 0.084 0.000 2.005 333 L HA -0.284 4.056 4.340 0.000 0.000 0.207 333 L C 2.447 179.277 176.870 -0.067 0.000 1.072 333 L CA 1.643 56.547 54.840 0.107 0.000 0.744 333 L CB -0.755 41.369 42.059 0.107 0.000 0.895 333 L HN 0.264 nan 8.230 nan 0.000 0.433 334 Y N 0.467 120.603 120.300 -0.274 0.000 2.224 334 Y HA -0.203 4.347 4.550 0.000 0.000 0.289 334 Y C 2.313 177.731 175.900 -0.803 0.000 1.146 334 Y CA 1.067 58.629 58.100 -0.897 0.000 1.182 334 Y CB -0.960 37.145 38.460 -0.592 0.000 0.983 334 Y HN 0.296 nan 8.280 nan 0.000 0.524 335 A N -0.361 122.188 122.820 -0.451 0.000 1.858 335 A HA -0.250 4.071 4.320 0.000 0.000 0.216 335 A C 2.352 179.694 177.584 -0.404 0.000 1.190 335 A CA 1.610 53.389 52.037 -0.431 0.000 0.617 335 A CB -1.716 17.159 19.000 -0.209 0.000 0.827 335 A HN 0.648 nan 8.150 nan 0.000 0.443 336 Y N 0.330 120.312 120.300 -0.530 0.000 2.030 336 Y HA -0.212 4.338 4.550 0.000 0.000 0.274 336 Y C 2.771 178.160 175.900 -0.851 0.000 1.153 336 Y CA 1.492 59.156 58.100 -0.728 0.000 1.115 336 Y CB -0.400 37.813 38.460 -0.412 0.000 0.969 336 Y HN 0.400 nan 8.280 nan 0.000 0.488 337 A N 0.066 122.143 122.820 -1.239 0.000 1.870 337 A HA -0.343 3.977 4.320 0.000 0.000 0.219 337 A C 2.219 179.282 177.584 -0.867 0.000 1.286 337 A CA 2.864 53.870 52.037 -1.718 0.000 0.682 337 A CB -1.598 16.276 19.000 -1.878 0.000 0.844 337 A HN 0.388 nan 8.150 nan 0.000 0.460 338 V N -0.213 119.269 119.914 -0.721 0.000 2.453 338 V HA -0.240 3.880 4.120 0.000 0.000 0.252 338 V C 2.567 178.427 176.094 -0.390 0.000 1.068 338 V CA 2.229 64.236 62.300 -0.488 0.000 1.070 338 V CB -1.403 30.084 31.823 -0.560 0.000 0.664 338 V HN 0.766 nan 8.190 nan 0.000 0.461 339 G N -0.099 108.418 108.800 -0.472 0.000 2.551 339 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 339 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 339 G C 1.842 176.553 174.900 -0.315 0.000 1.250 339 G CA 1.075 45.978 45.100 -0.328 0.000 0.825 339 G HN 0.602 nan 8.290 nan 0.000 0.549 340 S N 1.075 116.449 115.700 -0.543 0.000 2.359 340 S HA -0.157 4.314 4.470 0.000 0.000 0.222 340 S C 1.726 176.195 174.600 -0.218 0.000 1.038 340 S CA 1.608 59.589 58.200 -0.365 0.000 1.051 340 S CB -1.002 61.816 63.200 -0.638 0.000 0.944 340 S HN 0.849 nan 8.310 nan 0.000 0.433 341 S N 2.639 118.201 115.700 -0.230 0.000 2.681 341 S HA 0.747 5.217 4.470 0.000 0.000 0.313 341 S C 0.384 174.928 174.600 -0.093 0.000 1.137 341 S CA -0.519 57.617 58.200 -0.105 0.000 1.045 341 S CB 0.117 63.312 63.200 -0.009 0.000 1.208 341 S HN 0.742 nan 8.310 nan 0.000 0.523 342 A N 2.823 125.598 122.820 -0.074 0.000 2.206 342 A HA 0.311 4.631 4.320 0.000 0.000 0.286 342 A C 0.370 177.926 177.584 -0.046 0.000 1.334 342 A CA -0.045 51.955 52.037 -0.063 0.000 0.843 342 A CB -0.012 18.963 19.000 -0.042 0.000 1.169 342 A HN 0.774 nan 8.150 nan 0.000 0.511 343 D N -0.207 120.170 120.400 -0.039 0.000 2.358 343 D HA 0.423 5.063 4.640 0.000 0.000 0.253 343 D C -1.556 174.731 176.300 -0.022 0.000 1.288 343 D CA -0.101 53.883 54.000 -0.027 0.000 0.950 343 D CB 1.089 41.870 40.800 -0.031 0.000 1.197 343 D HN 0.172 nan 8.370 nan 0.000 0.550 344 L N 1.561 122.775 121.223 -0.014 0.000 2.365 344 L HA 0.868 5.208 4.340 0.000 0.000 0.273 344 L C -0.512 176.355 176.870 -0.005 0.000 1.000 344 L CA -0.599 54.236 54.840 -0.008 0.000 0.819 344 L CB 1.650 43.705 42.059 -0.007 0.000 1.284 344 L HN 0.477 nan 8.230 nan 0.000 0.418 345 A N 3.642 126.459 122.820 -0.005 0.000 2.534 345 A HA 0.313 4.633 4.320 0.000 0.000 0.300 345 A C -0.662 176.915 177.584 -0.011 0.000 1.054 345 A CA -0.565 51.469 52.037 -0.006 0.000 0.858 345 A CB 0.956 19.948 19.000 -0.013 0.000 1.333 345 A HN 0.705 nan 8.150 nan 0.000 0.391 346 Q N 1.178 120.976 119.800 -0.003 0.000 2.310 346 Q HA 0.049 4.389 4.340 0.000 0.000 0.315 346 Q C 0.324 176.294 176.000 -0.051 0.000 1.081 346 Q CA 0.762 56.563 55.803 -0.003 0.000 0.981 346 Q CB 0.528 29.268 28.738 0.004 0.000 1.184 346 Q HN 0.701 nan 8.270 nan 0.000 0.389 347 Q N 2.889 122.644 119.800 -0.075 0.000 2.431 347 Q HA 0.190 4.530 4.340 0.000 0.000 0.244 347 Q C -0.396 175.264 176.000 -0.567 0.000 0.880 347 Q CA 0.697 56.307 55.803 -0.322 0.000 0.954 347 Q CB 0.688 29.208 28.738 -0.363 0.000 1.105 347 Q HN 0.529 nan 8.270 nan 0.000 0.558 348 F N -0.227 119.721 119.950 -0.005 0.000 2.654 348 F HA 0.559 5.086 4.527 0.000 0.000 0.334 348 F C 0.524 176.317 175.800 -0.012 0.000 1.078 348 F CA -0.913 57.082 58.000 -0.007 0.000 0.986 348 F CB 1.509 40.504 39.000 -0.008 0.000 1.362 348 F HN 0.108 nan 8.300 nan 0.000 0.498 349 C N -1.767 117.649 119.300 0.194 0.000 3.279 349 C HA 0.785 5.245 4.460 0.000 0.000 0.362 349 C C -1.292 173.733 174.990 0.057 0.000 1.706 349 C CA -1.035 58.033 59.018 0.084 0.000 1.128 349 C CB 1.271 29.030 27.740 0.031 0.000 1.990 349 C HN 0.667 nan 8.230 nan 0.000 0.416 350 V N 1.284 121.211 119.914 0.021 0.000 3.076 350 V HA 0.653 4.773 4.120 0.000 0.000 0.374 350 V C 1.115 177.205 176.094 -0.007 0.000 1.303 350 V CA 0.687 62.993 62.300 0.010 0.000 1.602 350 V CB -0.171 31.655 31.823 0.005 0.000 1.167 350 V HN 2.517 nan 8.190 nan 0.000 0.596 351 G N 2.116 110.909 108.800 -0.012 0.000 2.205 351 G HA2 -0.250 3.710 3.960 0.000 0.000 0.261 351 G HA3 -0.250 3.710 3.960 0.000 0.000 0.261 351 G C -0.073 174.786 174.900 -0.068 0.000 0.980 351 G CA 0.594 45.675 45.100 -0.031 0.000 0.632 351 G HN 0.939 nan 8.290 nan 0.000 0.533 352 D N 0.225 120.583 120.400 -0.069 0.000 2.549 352 D HA 0.569 5.209 4.640 0.000 0.000 0.251 352 D C -0.143 176.093 176.300 -0.106 0.000 1.153 352 D CA -0.436 53.500 54.000 -0.106 0.000 0.861 352 D CB 0.640 41.396 40.800 -0.074 0.000 1.207 352 D HN 0.434 nan 8.370 nan 0.000 0.543 353 N N 1.198 119.790 118.700 -0.181 0.000 2.647 353 N HA 0.278 5.018 4.740 0.000 0.000 0.266 353 N C -1.149 174.272 175.510 -0.149 0.000 1.373 353 N CA -1.105 51.866 53.050 -0.132 0.000 0.807 353 N CB 1.166 39.597 38.487 -0.093 0.000 1.513 353 N HN 0.241 nan 8.380 nan 0.000 0.505 354 K N 1.123 121.499 120.400 -0.040 0.000 2.150 354 K HA 0.135 4.455 4.320 0.000 0.000 0.261 354 K C -0.748 175.933 176.600 0.136 0.000 1.127 354 K CA -0.309 55.986 56.287 0.013 0.000 0.989 354 K CB -0.342 32.172 32.500 0.023 0.000 1.475 354 K HN 0.563 nan 8.250 nan 0.000 0.391 355 Y N 1.879 122.176 120.300 -0.006 0.000 2.770 355 Y HA -0.151 4.399 4.550 0.000 0.000 0.342 355 Y C 1.907 177.803 175.900 -0.006 0.000 1.221 355 Y CA -0.219 57.877 58.100 -0.007 0.000 1.560 355 Y CB 0.719 39.176 38.460 -0.005 0.000 1.213 355 Y HN 0.598 nan 8.280 nan 0.000 0.525 356 T N 3.253 117.891 114.554 0.139 0.000 3.031 356 T HA 0.069 4.419 4.350 0.000 0.000 0.254 356 T C -1.432 173.292 174.700 0.040 0.000 1.060 356 T CA -0.246 61.895 62.100 0.069 0.000 1.135 356 T CB -0.535 68.359 68.868 0.044 0.000 0.896 356 T HN 0.288 nan 8.240 nan 0.000 0.472 357 P HA 0.186 nan 4.420 nan 0.000 0.235 357 P C -0.385 176.923 177.300 0.013 0.000 1.720 357 P CA -0.181 62.920 63.100 0.002 0.000 1.003 357 P CB -1.188 30.496 31.700 -0.026 0.000 1.968 366 T N 2.809 117.379 114.554 0.026 0.000 2.819 366 T HA 0.105 4.455 4.350 0.000 0.000 0.282 366 T C 1.091 175.830 174.700 0.065 0.000 1.013 366 T CA 1.880 64.002 62.100 0.036 0.000 1.159 366 T CB -0.801 68.082 68.868 0.025 0.000 1.007 366 T HN 0.822 nan 8.240 nan 0.000 0.514 367 N N 1.241 119.996 118.700 0.092 0.000 2.857 367 N HA -0.201 4.539 4.740 0.000 0.000 0.242 367 N C 0.138 175.823 175.510 0.292 0.000 0.983 367 N CA 1.331 54.484 53.050 0.172 0.000 0.934 367 N CB -1.628 36.920 38.487 0.102 0.000 1.115 367 N HN 1.126 nan 8.380 nan 0.000 0.593 368 A N 0.883 123.795 122.820 0.153 0.000 2.520 368 A HA 0.345 4.665 4.320 0.000 0.000 0.245 368 A C -1.640 175.917 177.584 -0.045 0.000 1.072 368 A CA -0.489 51.599 52.037 0.086 0.000 0.761 368 A CB 0.047 19.056 19.000 0.015 0.000 1.004 368 A HN 0.208 nan 8.150 nan 0.000 0.499 369 P HA 0.129 nan 4.420 nan 0.000 0.267 369 P C -2.539 174.218 177.300 -0.905 0.000 1.201 369 P CA -0.703 61.756 63.100 -1.068 0.000 0.775 369 P CB -0.623 30.551 31.700 -0.877 0.000 0.854 370 P HA 0.059 nan 4.420 nan 0.000 0.269 370 P C 1.037 178.068 177.300 -0.448 0.000 1.215 370 P CA 0.082 62.659 63.100 -0.872 0.000 0.780 370 P CB 0.328 31.239 31.700 -1.314 0.000 0.898 371 Q N 0.791 120.457 119.800 -0.223 0.000 2.030 371 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 371 Q C 1.478 177.486 176.000 0.013 0.000 0.986 371 Q CA 1.865 57.615 55.803 -0.087 0.000 0.843 371 Q CB -0.524 28.180 28.738 -0.056 0.000 0.904 371 Q HN 0.675 nan 8.270 nan 0.000 0.420 372 G N -0.300 108.553 108.800 0.088 0.000 3.310 372 G HA2 0.377 4.337 3.960 0.000 0.000 0.176 372 G HA3 0.377 4.337 3.960 0.000 0.000 0.176 372 G C -0.213 174.927 174.900 0.400 0.000 1.307 372 G CA -0.673 44.533 45.100 0.177 0.000 0.935 372 G HN 0.055 nan 8.290 nan 0.000 0.628 373 R N 0.322 121.039 120.500 0.361 0.000 2.661 373 R HA 0.239 4.579 4.340 0.000 0.000 0.429 373 R C -0.970 175.658 176.300 0.547 0.000 1.044 373 R CA -0.353 56.026 56.100 0.464 0.000 1.065 373 R CB 0.876 31.326 30.300 0.250 0.000 1.377 373 R HN 0.398 nan 8.270 nan 0.000 0.600 374 D N 1.127 121.792 120.400 0.440 0.000 2.317 374 D HA 0.021 4.661 4.640 0.000 0.000 0.252 374 D C 1.541 177.918 176.300 0.129 0.000 1.174 374 D CA -0.039 54.097 54.000 0.227 0.000 0.866 374 D CB 1.621 42.493 40.800 0.119 0.000 1.127 374 D HN -0.102 nan 8.370 nan 0.000 0.467 375 V N 3.933 123.630 119.914 -0.361 0.000 2.250 375 V HA -0.302 3.818 4.120 0.000 0.000 0.250 375 V C 2.477 178.385 176.094 -0.310 0.000 1.060 375 V CA 1.535 63.314 62.300 -0.869 0.000 1.030 375 V CB -0.958 30.326 31.823 -0.900 0.000 0.643 375 V HN 0.548 nan 8.190 nan 0.000 0.445 376 V N -0.243 119.581 119.914 -0.149 0.000 2.358 376 V HA -0.237 3.883 4.120 0.000 0.000 0.246 376 V C 2.515 178.625 176.094 0.026 0.000 1.047 376 V CA 2.066 64.338 62.300 -0.048 0.000 1.035 376 V CB -0.803 30.997 31.823 -0.038 0.000 0.658 376 V HN 0.564 nan 8.190 nan 0.000 0.452 377 E N -0.959 119.265 120.200 0.040 0.000 2.085 377 E HA -0.262 4.088 4.350 0.000 0.000 0.194 377 E C 2.051 178.668 176.600 0.029 0.000 0.994 377 E CA 2.000 58.406 56.400 0.010 0.000 0.801 377 E CB -0.180 29.503 29.700 -0.028 0.000 0.743 377 E HN 0.741 nan 8.360 nan 0.000 0.453 378 W N 0.669 122.020 121.300 0.085 0.000 2.441 378 W HA 0.015 4.675 4.660 0.000 0.000 0.302 378 W C 2.137 178.847 176.519 0.318 0.000 1.191 378 W CA 0.270 57.757 57.345 0.237 0.000 1.327 378 W CB -0.474 29.153 29.460 0.279 0.000 1.128 378 W HN 0.016 nan 8.180 nan 0.000 0.522 379 L N 0.024 121.443 121.223 0.327 0.000 1.990 379 L HA -0.227 4.113 4.340 0.000 0.000 0.213 379 L C 2.649 179.683 176.870 0.274 0.000 1.072 379 L CA 1.730 56.729 54.840 0.266 0.000 0.755 379 L CB -1.563 40.550 42.059 0.090 0.000 0.889 379 L HN 0.176 nan 8.230 nan 0.000 0.432 380 G N -0.661 108.250 108.800 0.185 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 1.192 176.198 174.900 0.177 0.000 1.216 380 G CA 0.950 46.130 45.100 0.135 0.000 0.786 380 G HN 0.578 nan 8.290 nan 0.000 0.583 381 W N 0.575 121.897 121.300 0.037 0.000 2.308 381 W HA -0.127 4.533 4.660 0.000 0.000 0.301 381 W C 2.117 178.730 176.519 0.156 0.000 1.220 381 W CA 1.698 59.057 57.345 0.023 0.000 1.240 381 W CB -0.434 28.948 29.460 -0.130 0.000 1.142 381 W HN 0.125 nan 8.180 nan 0.000 0.521 382 F N 1.428 121.460 119.950 0.136 0.000 2.084 382 F HA -0.132 4.395 4.527 0.000 0.000 0.296 382 F C 2.507 178.227 175.800 -0.134 0.000 1.111 382 F CA 2.277 60.248 58.000 -0.049 0.000 1.224 382 F CB -0.829 38.328 39.000 0.262 0.000 0.991 382 F HN -0.197 nan 8.300 nan 0.000 0.471 383 E N 0.079 120.288 120.200 0.014 0.000 2.130 383 E HA -0.260 4.090 4.350 0.000 0.000 0.196 383 E C 1.856 178.343 176.600 -0.189 0.000 0.998 383 E CA 1.465 57.815 56.400 -0.084 0.000 0.806 383 E CB -0.466 29.241 29.700 0.012 0.000 0.738 383 E HN 0.509 nan 8.360 nan 0.000 0.459 384 D N 0.139 120.414 120.400 -0.207 0.000 2.310 384 D HA -0.123 4.517 4.640 0.000 0.000 0.212 384 D C 1.043 177.122 176.300 -0.367 0.000 0.965 384 D CA 0.667 54.522 54.000 -0.241 0.000 0.879 384 D CB 0.192 40.863 40.800 -0.215 0.000 0.921 384 D HN 0.059 nan 8.370 nan 0.000 0.510 385 Q N 0.145 119.616 119.800 -0.548 0.000 2.212 385 Q HA 0.131 4.471 4.340 0.000 0.000 0.213 385 Q C -0.363 175.348 176.000 -0.481 0.000 0.874 385 Q CA -0.042 55.401 55.803 -0.600 0.000 0.965 385 Q CB -0.478 27.730 28.738 -0.884 0.000 1.074 385 Q HN 0.219 nan 8.270 nan 0.000 0.473 386 N N 0.567 119.049 118.700 -0.363 0.000 2.713 386 N HA -0.267 4.473 4.740 0.000 0.000 0.251 386 N C -0.836 174.478 175.510 -0.327 0.000 1.117 386 N CA 0.548 53.438 53.050 -0.266 0.000 0.770 386 N CB -0.382 37.994 38.487 -0.184 0.000 1.137 386 N HN 0.217 nan 8.380 nan 0.000 0.566 387 R N -2.078 118.068 120.500 -0.591 0.000 3.532 387 R HA -0.157 4.183 4.340 0.000 0.000 0.284 387 R C -0.639 175.336 176.300 -0.542 0.000 1.140 387 R CA 1.091 56.770 56.100 -0.702 0.000 0.768 387 R CB -1.663 28.532 30.300 -0.175 0.000 1.252 387 R HN 0.536 nan 8.270 nan 0.000 0.454 388 K N 0.869 120.886 120.400 -0.638 0.000 2.601 388 K HA 0.323 4.643 4.320 0.000 0.000 0.249 388 K C -2.461 174.121 176.600 -0.031 0.000 0.966 388 K CA -1.711 54.493 56.287 -0.139 0.000 0.827 388 K CB 2.056 34.502 32.500 -0.090 0.000 1.178 388 K HN -0.238 nan 8.250 nan 0.000 0.437 389 P HA -0.052 nan 4.420 nan 0.000 0.265 389 P C -0.342 177.076 177.300 0.198 0.000 1.193 389 P CA -0.059 63.286 63.100 0.407 0.000 0.765 389 P CB 0.586 32.513 31.700 0.378 0.000 0.823 390 T N 1.142 115.824 114.554 0.213 0.000 2.913 390 T HA 0.193 4.543 4.350 0.000 0.000 0.297 390 T C -1.622 173.126 174.700 0.080 0.000 1.029 390 T CA -1.628 60.556 62.100 0.140 0.000 1.104 390 T CB 0.127 69.148 68.868 0.255 0.000 0.964 390 T HN 0.145 nan 8.240 nan 0.000 0.532 391 P HA -0.270 nan 4.420 nan 0.000 0.224 391 P C 1.105 178.414 177.300 0.017 0.000 1.130 391 P CA 1.986 65.112 63.100 0.043 0.000 0.976 391 P CB -0.124 31.608 31.700 0.054 0.000 0.781 392 D N -1.219 119.201 120.400 0.033 0.000 2.097 392 D HA -0.172 4.468 4.640 0.000 0.000 0.195 392 D C 2.045 178.232 176.300 -0.189 0.000 0.989 392 D CA 1.869 55.868 54.000 -0.001 0.000 0.827 392 D CB -0.625 40.240 40.800 0.107 0.000 0.966 392 D HN 0.184 nan 8.370 nan 0.000 0.456 393 M N -1.194 118.141 119.600 -0.441 0.000 2.117 393 M HA -0.111 4.369 4.480 0.000 0.000 0.262 393 M C 2.255 178.361 176.300 -0.323 0.000 1.065 393 M CA 1.370 56.182 55.300 -0.814 0.000 1.114 393 M CB -0.505 31.542 32.600 -0.922 0.000 1.361 393 M HN 0.007 nan 8.290 nan 0.000 0.408 394 M N 0.682 120.184 119.600 -0.163 0.000 2.296 394 M HA -0.133 4.347 4.480 0.000 0.000 0.265 394 M C 2.178 178.412 176.300 -0.109 0.000 1.064 394 M CA 1.660 56.889 55.300 -0.119 0.000 1.109 394 M CB -0.262 32.346 32.600 0.014 0.000 1.396 394 M HN 0.354 nan 8.290 nan 0.000 0.430 395 Q N -1.312 118.447 119.800 -0.069 0.000 2.123 395 Q HA -0.165 4.175 4.340 0.000 0.000 0.199 395 Q C 1.809 177.775 176.000 -0.056 0.000 0.966 395 Q CA 1.684 57.464 55.803 -0.039 0.000 0.845 395 Q CB -0.525 28.213 28.738 -0.000 0.000 0.907 395 Q HN 0.700 nan 8.270 nan 0.000 0.439 396 Y N -0.266 119.916 120.300 -0.196 0.000 2.224 396 Y HA -0.152 4.399 4.550 0.000 0.000 0.289 396 Y C 1.863 177.625 175.900 -0.229 0.000 1.146 396 Y CA 1.571 59.570 58.100 -0.168 0.000 1.182 396 Y CB -0.267 38.099 38.460 -0.157 0.000 0.983 396 Y HN 0.168 nan 8.280 nan 0.000 0.524 397 A N 0.583 123.235 122.820 -0.279 0.000 1.855 397 A HA -0.202 4.118 4.320 0.000 0.000 0.215 397 A C 2.203 179.564 177.584 -0.372 0.000 1.191 397 A CA 1.847 53.532 52.037 -0.587 0.000 0.613 397 A CB -0.782 17.419 19.000 -1.332 0.000 0.829 397 A HN 0.501 nan 8.150 nan 0.000 0.442 398 K N -0.428 119.848 120.400 -0.206 0.000 2.211 398 K HA -0.114 4.206 4.320 0.000 0.000 0.204 398 K C 2.110 178.647 176.600 -0.104 0.000 1.047 398 K CA 1.428 57.677 56.287 -0.063 0.000 0.935 398 K CB -0.159 32.334 32.500 -0.012 0.000 0.728 398 K HN 0.411 nan 8.250 nan 0.000 0.452 399 R N -0.423 119.973 120.500 -0.173 0.000 2.119 399 R HA 0.042 4.382 4.340 0.000 0.000 0.222 399 R C 2.289 178.446 176.300 -0.239 0.000 1.088 399 R CA 0.919 56.908 56.100 -0.185 0.000 0.984 399 R CB -0.158 30.029 30.300 -0.189 0.000 0.884 399 R HN 0.273 nan 8.270 nan 0.000 0.447 400 A N 0.573 123.185 122.820 -0.347 0.000 1.933 400 A HA -0.125 4.195 4.320 0.000 0.000 0.218 400 A C 2.129 179.615 177.584 -0.162 0.000 1.175 400 A CA 1.858 53.706 52.037 -0.316 0.000 0.628 400 A CB -0.268 18.494 19.000 -0.395 0.000 0.814 400 A HN 0.281 nan 8.150 nan 0.000 0.444 401 V N -2.335 117.519 119.914 -0.101 0.000 3.048 401 V HA 0.235 4.355 4.120 0.000 0.000 0.241 401 V C 1.327 177.404 176.094 -0.029 0.000 1.129 401 V CA 0.478 62.760 62.300 -0.031 0.000 1.128 401 V CB -1.140 30.717 31.823 0.056 0.000 0.849 401 V HN 0.591 nan 8.190 nan 0.000 0.475 402 M N 1.950 121.530 119.600 -0.032 0.000 2.243 402 M HA 0.282 4.762 4.480 0.000 0.000 0.309 402 M C 1.339 177.614 176.300 -0.041 0.000 1.050 402 M CA 1.486 56.767 55.300 -0.030 0.000 1.139 402 M CB 0.378 32.960 32.600 -0.031 0.000 1.457 402 M HN 1.105 nan 8.290 nan 0.000 0.440 403 S N 0.151 115.831 115.700 -0.033 0.000 2.061 403 S HA -0.199 4.271 4.470 0.000 0.000 0.236 403 S C 0.025 174.605 174.600 -0.033 0.000 1.096 403 S CA 0.972 59.152 58.200 -0.034 0.000 1.537 403 S CB -1.925 61.251 63.200 -0.041 0.000 1.961 403 S HN 0.829 nan 8.310 nan 0.000 0.571 404 L N 2.483 123.685 121.223 -0.036 0.000 2.584 404 L HA 0.240 4.580 4.340 0.000 0.000 0.272 404 L C 0.891 177.747 176.870 -0.023 0.000 1.195 404 L CA 0.708 55.529 54.840 -0.031 0.000 0.920 404 L CB 0.275 42.317 42.059 -0.029 0.000 1.173 404 L HN 0.562 nan 8.230 nan 0.000 0.489 405 Q N 1.282 121.069 119.800 -0.021 0.000 2.572 405 Q HA 0.504 4.844 4.340 0.000 0.000 0.284 405 Q C 0.560 176.551 176.000 -0.015 0.000 1.091 405 Q CA -0.393 55.399 55.803 -0.017 0.000 0.840 405 Q CB 1.740 30.469 28.738 -0.016 0.000 1.433 405 Q HN 0.730 nan 8.270 nan 0.000 0.471 406 G N 0.871 109.663 108.800 -0.013 0.000 2.323 406 G HA2 -0.251 3.709 3.960 0.000 0.000 0.292 406 G HA3 -0.251 3.709 3.960 0.000 0.000 0.292 406 G C -0.447 174.447 174.900 -0.010 0.000 1.040 406 G CA 0.078 45.171 45.100 -0.011 0.000 0.942 406 G HN 0.272 nan 8.290 nan 0.000 0.506 407 L N -0.218 121.001 121.223 -0.008 0.000 2.326 407 L HA 0.439 4.779 4.340 0.000 0.000 0.278 407 L C 1.277 178.147 176.870 0.001 0.000 1.092 407 L CA -0.738 54.100 54.840 -0.003 0.000 0.810 407 L CB 0.805 42.863 42.059 -0.002 0.000 1.153 407 L HN 0.250 nan 8.230 nan 0.000 0.439 408 R N 1.831 122.334 120.500 0.004 0.000 2.459 408 R HA 0.250 4.591 4.340 0.000 0.000 0.281 408 R C -0.313 175.996 176.300 0.015 0.000 1.050 408 R CA -0.720 55.383 56.100 0.006 0.000 1.055 408 R CB 1.025 31.328 30.300 0.005 0.000 1.045 408 R HN 0.495 nan 8.270 nan 0.000 0.495 409 E N 1.576 121.783 120.200 0.013 0.000 2.404 409 E HA -0.087 4.263 4.350 0.000 0.000 0.261 409 E C 0.045 176.659 176.600 0.024 0.000 1.074 409 E CA 0.040 56.450 56.400 0.017 0.000 0.917 409 E CB 0.447 30.153 29.700 0.011 0.000 0.965 409 E HN 0.363 nan 8.360 nan 0.000 0.433 410 K N 0.602 121.018 120.400 0.027 0.000 3.193 410 K HA -0.191 4.129 4.320 0.000 0.000 0.294 410 K C -0.616 176.016 176.600 0.053 0.000 1.185 410 K CA 1.255 57.561 56.287 0.030 0.000 0.866 410 K CB -2.088 30.426 32.500 0.024 0.000 1.227 410 K HN 0.783 nan 8.250 nan 0.000 0.467 411 T N -1.817 112.774 114.554 0.062 0.000 2.918 411 T HA 0.454 4.804 4.350 0.000 0.000 0.283 411 T C 1.751 176.525 174.700 0.123 0.000 1.001 411 T CA -0.301 61.848 62.100 0.081 0.000 1.041 411 T CB 1.178 70.079 68.868 0.056 0.000 1.028 411 T HN 0.157 nan 8.240 nan 0.000 0.511 412 I N 0.440 121.091 120.570 0.136 0.000 2.454 412 I HA 0.156 4.326 4.170 0.000 0.000 0.254 412 I C 2.204 178.405 176.117 0.140 0.000 1.156 412 I CA 1.432 62.835 61.300 0.172 0.000 1.433 412 I CB -1.299 36.720 38.000 0.031 0.000 1.082 412 I HN 0.753 nan 8.210 nan 0.000 0.432 413 G N 1.348 110.191 108.800 0.072 0.000 2.587 413 G HA2 -0.376 3.584 3.960 0.000 0.000 0.217 413 G HA3 -0.376 3.584 3.960 0.000 0.000 0.217 413 G C 1.674 176.603 174.900 0.049 0.000 1.240 413 G CA 1.174 46.299 45.100 0.042 0.000 0.794 413 G HN 0.550 nan 8.290 nan 0.000 0.580 414 K N -0.636 119.796 120.400 0.053 0.000 2.211 414 K HA -0.159 4.161 4.320 0.000 0.000 0.204 414 K C 2.053 178.676 176.600 0.039 0.000 1.047 414 K CA 1.326 57.633 56.287 0.034 0.000 0.935 414 K CB -0.378 32.143 32.500 0.035 0.000 0.728 414 K HN 0.515 nan 8.250 nan 0.000 0.452 415 Y N 0.211 120.490 120.300 -0.035 0.000 2.114 415 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 415 Y C 2.173 178.005 175.900 -0.114 0.000 1.119 415 Y CA 1.770 59.833 58.100 -0.062 0.000 1.108 415 Y CB -0.573 37.894 38.460 0.011 0.000 0.995 415 Y HN 0.114 nan 8.280 nan 0.000 0.491 416 A N 0.856 123.571 122.820 -0.174 0.000 1.896 416 A HA -0.390 3.930 4.320 0.000 0.000 0.220 416 A C 2.211 179.663 177.584 -0.221 0.000 1.206 416 A CA 2.676 54.565 52.037 -0.246 0.000 0.647 416 A CB -1.092 17.951 19.000 0.071 0.000 0.828 416 A HN 0.605 nan 8.150 nan 0.000 0.455 417 K N -0.582 119.759 120.400 -0.098 0.000 2.152 417 K HA -0.089 4.231 4.320 0.000 0.000 0.206 417 K C 2.047 178.575 176.600 -0.120 0.000 1.048 417 K CA 1.772 58.023 56.287 -0.059 0.000 0.933 417 K CB -0.196 32.283 32.500 -0.035 0.000 0.721 417 K HN 0.402 nan 8.250 nan 0.000 0.447 418 S N 0.159 115.732 115.700 -0.212 0.000 2.406 418 S HA -0.053 4.417 4.470 0.000 0.000 0.224 418 S C 1.627 176.034 174.600 -0.322 0.000 1.030 418 S CA 0.896 58.967 58.200 -0.214 0.000 0.958 418 S CB -0.137 62.950 63.200 -0.190 0.000 0.811 418 S HN 0.375 nan 8.310 nan 0.000 0.489 419 E N 0.640 120.471 120.200 -0.615 0.000 2.150 419 E HA -0.012 4.338 4.350 0.000 0.000 0.193 419 E C 1.135 177.366 176.600 -0.614 0.000 0.985 419 E CA 1.372 57.277 56.400 -0.825 0.000 0.814 419 E CB -0.077 28.733 29.700 -1.485 0.000 0.752 419 E HN 0.641 nan 8.360 nan 0.000 0.466 420 F N -1.007 118.854 119.950 -0.148 0.000 2.557 420 F HA 0.190 4.717 4.527 0.000 0.000 0.278 420 F C 0.848 176.605 175.800 -0.073 0.000 1.051 420 F CA -0.534 57.410 58.000 -0.093 0.000 1.357 420 F CB 0.379 39.324 39.000 -0.092 0.000 1.104 420 F HN -0.178 nan 8.300 nan 0.000 0.654 421 D N 2.848 123.303 120.400 0.092 0.000 2.352 421 D HA 0.231 4.871 4.640 0.000 0.000 0.245 421 D C -0.566 175.739 176.300 0.010 0.000 1.224 421 D CA 0.435 54.456 54.000 0.036 0.000 0.879 421 D CB 0.074 40.880 40.800 0.010 0.000 1.057 421 D HN 0.399 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 -0.003 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543