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 2qvj_1_D 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 GLSSKSPYWS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 V N 0.878 120.790 119.914 -0.004 0.000 3.572 3 V HA 0.303 4.424 4.120 0.001 0.000 0.260 3 V C 0.956 177.048 176.094 -0.003 0.000 1.324 3 V CA 0.868 63.165 62.300 -0.004 0.000 1.068 3 V CB 0.200 32.021 31.823 -0.004 0.000 0.837 3 V HN 1.006 nan 8.190 nan 0.000 0.450 4 T N -0.196 114.357 114.554 -0.003 0.000 2.770 4 T HA 0.742 5.093 4.350 0.001 0.000 0.283 4 T C -0.823 173.875 174.700 -0.002 0.000 0.988 4 T CA -0.499 61.600 62.100 -0.002 0.000 0.957 4 T CB 1.895 70.761 68.868 -0.002 0.000 0.930 4 T HN -0.098 nan 8.240 nan 0.000 0.443 5 V N 3.854 123.767 119.914 -0.002 0.000 2.444 5 V HA 0.470 4.590 4.120 0.001 0.000 0.294 5 V C -0.079 176.014 176.094 -0.001 0.000 1.022 5 V CA -0.874 61.425 62.300 -0.002 0.000 0.850 5 V CB 1.559 33.381 31.823 -0.002 0.000 0.992 5 V HN 0.844 nan 8.190 nan 0.000 0.426 6 K N 3.569 123.968 120.400 -0.001 0.000 2.182 6 K HA 0.561 4.881 4.320 0.001 0.000 0.262 6 K C -0.158 176.441 176.600 -0.001 0.000 0.957 6 K CA -0.767 55.519 56.287 -0.001 0.000 0.842 6 K CB 2.134 34.633 32.500 -0.001 0.000 1.099 6 K HN 0.539 nan 8.250 nan 0.000 0.438 7 R N 3.026 123.526 120.500 -0.001 0.000 2.438 7 R HA 0.148 4.488 4.340 0.001 0.000 0.287 7 R C 0.870 177.169 176.300 -0.001 0.000 1.077 7 R CA -0.028 56.072 56.100 -0.001 0.000 1.034 7 R CB 0.451 30.751 30.300 -0.001 0.000 0.993 7 R HN 0.678 nan 8.270 nan 0.000 0.459 8 I N 3.582 124.152 120.570 -0.000 0.000 2.110 8 I HA -0.246 3.925 4.170 0.001 0.000 0.236 8 I C 1.694 177.811 176.117 -0.000 0.000 1.068 8 I CA 1.052 62.352 61.300 -0.000 0.000 1.333 8 I CB -0.130 37.870 38.000 -0.000 0.000 1.054 8 I HN 0.608 nan 8.210 nan 0.000 0.402 9 I N 0.456 121.026 120.570 -0.000 0.000 3.609 9 I HA -0.089 4.082 4.170 0.001 0.000 0.305 9 I C 0.399 176.515 176.117 -0.000 0.000 1.239 9 I CA 1.254 62.554 61.300 -0.000 0.000 1.191 9 I CB -0.903 37.097 38.000 -0.000 0.000 1.020 9 I HN 0.189 nan 8.210 nan 0.000 0.471 10 D N -0.404 119.995 120.400 -0.000 0.000 2.059 10 D HA 0.081 4.722 4.640 0.001 0.000 0.398 10 D C 0.584 176.883 176.300 -0.001 0.000 1.003 10 D CA 0.127 54.127 54.000 -0.001 0.000 0.916 10 D CB 0.061 40.861 40.800 -0.001 0.000 1.647 10 D HN 0.207 nan 8.370 nan 0.000 0.529 11 N N 0.239 118.938 118.700 -0.001 0.000 2.740 11 N HA -0.146 4.594 4.740 0.001 0.000 0.248 11 N C -1.240 174.270 175.510 -0.001 0.000 1.062 11 N CA 1.038 54.088 53.050 -0.001 0.000 0.704 11 N CB -0.620 37.867 38.487 -0.001 0.000 0.968 11 N HN 0.062 nan 8.380 nan 0.000 0.547 12 T N -0.429 114.124 114.554 -0.001 0.000 2.895 12 T HA 0.556 4.906 4.350 0.001 0.000 0.283 12 T C 0.426 175.125 174.700 -0.001 0.000 1.014 12 T CA -0.512 61.588 62.100 -0.001 0.000 1.037 12 T CB 1.824 70.692 68.868 -0.001 0.000 1.006 12 T HN 0.253 nan 8.240 nan 0.000 0.468 13 V N 1.178 121.091 119.914 -0.001 0.000 2.546 13 V HA 0.666 4.787 4.120 0.001 0.000 0.284 13 V C -0.102 175.991 176.094 -0.001 0.000 1.050 13 V CA -0.786 61.514 62.300 -0.001 0.000 0.981 13 V CB 0.659 32.481 31.823 -0.001 0.000 0.990 13 V HN 0.911 nan 8.190 nan 0.000 0.474 14 I N 4.537 125.106 120.570 -0.001 0.000 2.447 14 I HA 0.533 4.703 4.170 0.001 0.000 0.287 14 I C -0.756 175.360 176.117 -0.002 0.000 1.023 14 I CA -0.733 60.566 61.300 -0.001 0.000 1.083 14 I CB 1.812 39.811 38.000 -0.001 0.000 1.245 14 I HN 0.566 nan 8.210 nan 0.000 0.434 15 V N 9.018 128.931 119.914 -0.002 0.000 2.353 15 V HA 0.346 4.467 4.120 0.001 0.000 0.264 15 V C -2.099 173.993 176.094 -0.003 0.000 1.049 15 V CA -1.346 60.953 62.300 -0.002 0.000 0.896 15 V CB 0.366 32.187 31.823 -0.002 0.000 1.025 15 V HN 0.636 nan 8.190 nan 0.000 0.475 16 P HA 0.423 nan 4.420 nan 0.000 0.282 16 P C -0.763 176.534 177.300 -0.004 0.000 1.274 16 P CA -0.348 62.750 63.100 -0.003 0.000 0.770 16 P CB 0.391 32.089 31.700 -0.004 0.000 0.867 17 K N 2.682 123.079 120.400 -0.004 0.000 2.543 17 K HA 0.609 4.930 4.320 0.001 0.000 0.255 17 K C -1.116 175.481 176.600 -0.005 0.000 0.934 17 K CA -1.131 55.153 56.287 -0.005 0.000 0.810 17 K CB 1.257 33.755 32.500 -0.004 0.000 1.315 17 K HN 0.189 nan 8.250 nan 0.000 0.433 18 L N -1.283 119.936 121.223 -0.006 0.000 2.313 18 L HA 0.698 5.039 4.340 0.001 0.000 0.268 18 L C -2.392 174.475 176.870 -0.006 0.000 1.010 18 L CA -1.948 52.888 54.840 -0.007 0.000 0.814 18 L CB -0.687 41.367 42.059 -0.008 0.000 1.304 18 L HN 0.431 nan 8.230 nan 0.000 0.441 19 P HA 0.236 nan 4.420 nan 0.000 0.264 19 P C -0.557 176.739 177.300 -0.006 0.000 1.179 19 P CA 0.118 63.215 63.100 -0.005 0.000 0.763 19 P CB 0.226 31.923 31.700 -0.005 0.000 0.806 20 A N 2.648 125.465 122.820 -0.005 0.000 2.462 20 A HA 0.370 4.690 4.320 0.001 0.000 0.243 20 A C 0.346 177.927 177.584 -0.006 0.000 1.076 20 A CA 0.029 52.063 52.037 -0.005 0.000 0.773 20 A CB -0.342 18.657 19.000 -0.003 0.000 1.010 20 A HN 0.698 nan 8.150 nan 0.000 0.493 21 N N 0.722 119.417 118.700 -0.008 0.000 2.542 21 N HA 0.360 5.101 4.740 0.001 0.000 0.288 21 N C -1.654 173.851 175.510 -0.009 0.000 1.115 21 N CA -0.331 52.714 53.050 -0.008 0.000 0.924 21 N CB 1.255 39.733 38.487 -0.014 0.000 1.526 21 N HN 0.703 nan 8.380 nan 0.000 0.515 22 E N 1.591 121.788 120.200 -0.004 0.000 2.378 22 E HA 0.268 4.618 4.350 0.001 0.000 0.282 22 E C -1.852 174.749 176.600 0.003 0.000 0.910 22 E CA -0.855 55.544 56.400 -0.003 0.000 0.816 22 E CB 0.873 30.573 29.700 -0.000 0.000 1.359 22 E HN 0.485 nan 8.360 nan 0.000 0.397 23 D N 2.325 122.725 120.400 0.001 0.000 2.446 23 D HA 0.305 4.946 4.640 0.001 0.000 0.251 23 D C -2.569 173.733 176.300 0.004 0.000 1.137 23 D CA -2.105 51.901 54.000 0.010 0.000 0.890 23 D CB 1.222 42.035 40.800 0.021 0.000 1.071 23 D HN 0.115 nan 8.370 nan 0.000 0.528 24 P HA 0.142 nan 4.420 nan 0.000 0.276 24 P C 0.339 177.630 177.300 -0.015 0.000 1.243 24 P CA -0.733 62.369 63.100 0.003 0.000 0.768 24 P CB 0.963 32.674 31.700 0.019 0.000 0.856 25 V N 0.891 120.770 119.914 -0.059 0.000 2.763 25 V HA 0.133 4.253 4.120 0.001 0.000 0.306 25 V C 0.270 176.259 176.094 -0.174 0.000 1.059 25 V CA -0.120 62.095 62.300 -0.141 0.000 1.138 25 V CB -0.086 31.574 31.823 -0.272 0.000 0.940 25 V HN 0.437 nan 8.190 nan 0.000 0.489 26 E N 3.074 123.179 120.200 -0.159 0.000 2.113 26 E HA 0.423 4.773 4.350 0.001 0.000 0.273 26 E C -1.372 175.156 176.600 -0.120 0.000 0.924 26 E CA -0.446 55.908 56.400 -0.076 0.000 0.764 26 E CB 1.263 30.958 29.700 -0.009 0.000 1.104 26 E HN 0.760 nan 8.360 nan 0.000 0.406 27 Y N 3.708 124.029 120.300 0.036 0.000 2.359 27 Y HA 0.064 4.614 4.550 0.001 0.000 0.330 27 Y C -1.091 174.855 175.900 0.077 0.000 1.143 27 Y CA -1.874 56.272 58.100 0.076 0.000 1.318 27 Y CB 0.411 38.926 38.460 0.091 0.000 1.234 27 Y HN 0.535 nan 8.280 nan 0.000 0.522 28 P HA -0.282 nan 4.420 nan 0.000 0.216 28 P C 1.066 178.341 177.300 -0.041 0.000 1.150 28 P CA 2.160 65.292 63.100 0.054 0.000 0.843 28 P CB 0.070 31.820 31.700 0.082 0.000 0.787 29 A N 0.444 123.289 122.820 0.041 0.000 1.972 29 A HA -0.186 4.134 4.320 0.001 0.000 0.219 29 A C 1.924 179.616 177.584 0.181 0.000 1.169 29 A CA 1.890 53.999 52.037 0.120 0.000 0.635 29 A CB -1.195 17.987 19.000 0.304 0.000 0.810 29 A HN 0.092 nan 8.150 nan 0.000 0.446 30 D N -1.738 118.754 120.400 0.152 0.000 2.218 30 D HA -0.140 4.501 4.640 0.001 0.000 0.204 30 D C 1.506 177.834 176.300 0.046 0.000 0.976 30 D CA 1.196 55.260 54.000 0.106 0.000 0.853 30 D CB -0.380 40.492 40.800 0.119 0.000 0.939 30 D HN 0.671 nan 8.370 nan 0.000 0.481 31 Y N 0.603 120.819 120.300 -0.140 0.000 2.114 31 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 31 Y C 1.754 177.449 175.900 -0.342 0.000 1.143 31 Y CA 1.497 59.403 58.100 -0.323 0.000 1.135 31 Y CB -0.507 37.606 38.460 -0.579 0.000 0.980 31 Y HN -0.169 nan 8.280 nan 0.000 0.499 32 F N 0.105 120.039 119.950 -0.026 0.000 2.641 32 F HA -0.001 4.526 4.527 0.001 0.000 0.298 32 F C 2.431 178.184 175.800 -0.078 0.000 1.146 32 F CA 1.067 59.023 58.000 -0.073 0.000 1.464 32 F CB -0.446 38.563 39.000 0.015 0.000 1.101 32 F HN -0.007 nan 8.300 nan 0.000 0.585 33 R N 0.193 120.725 120.500 0.054 0.000 2.093 33 R HA -0.071 4.269 4.340 0.001 0.000 0.224 33 R C 1.846 178.116 176.300 -0.050 0.000 1.101 33 R CA 1.125 57.240 56.100 0.026 0.000 0.979 33 R CB 0.135 30.456 30.300 0.035 0.000 0.877 33 R HN 0.013 nan 8.270 nan 0.000 0.441 34 K N -0.445 119.868 120.400 -0.145 0.000 2.054 34 K HA 0.156 4.477 4.320 0.001 0.000 0.207 34 K C 0.572 177.036 176.600 -0.227 0.000 1.031 34 K CA 0.694 56.874 56.287 -0.179 0.000 0.952 34 K CB -0.059 32.316 32.500 -0.209 0.000 0.775 34 K HN -0.089 nan 8.250 nan 0.000 0.447 35 S N -0.106 115.341 115.700 -0.420 0.000 2.617 35 S HA 0.281 4.752 4.470 0.001 0.000 0.283 35 S C -0.064 174.358 174.600 -0.296 0.000 1.189 35 S CA -0.459 57.506 58.200 -0.392 0.000 1.036 35 S CB 0.798 63.675 63.200 -0.538 0.000 1.014 35 S HN 0.067 nan 8.310 nan 0.000 0.522 36 K N 1.480 121.802 120.400 -0.130 0.000 2.387 36 K HA 0.266 4.586 4.320 0.001 0.000 0.203 36 K C -0.219 176.401 176.600 0.033 0.000 1.030 36 K CA -0.058 56.234 56.287 0.007 0.000 1.099 36 K CB 0.549 33.056 32.500 0.013 0.000 0.863 36 K HN 0.745 nan 8.250 nan 0.000 0.529 37 E N -0.430 119.754 120.200 -0.026 0.000 2.413 37 E HA 0.365 4.716 4.350 0.001 0.000 0.277 37 E C -1.012 175.572 176.600 -0.027 0.000 0.958 37 E CA -0.866 55.521 56.400 -0.022 0.000 0.779 37 E CB 1.455 31.130 29.700 -0.041 0.000 1.278 37 E HN -0.120 nan 8.360 nan 0.000 0.456 38 I N 1.944 122.462 120.570 -0.087 0.000 2.306 38 I HA 0.277 4.448 4.170 0.001 0.000 0.288 38 I C -2.261 173.776 176.117 -0.133 0.000 1.036 38 I CA -2.256 58.972 61.300 -0.120 0.000 1.221 38 I CB 1.047 38.863 38.000 -0.307 0.000 1.385 38 I HN 0.255 nan 8.210 nan 0.000 0.472 39 P HA 0.155 nan 4.420 nan 0.000 0.276 39 P C -0.767 176.248 177.300 -0.475 0.000 1.264 39 P CA -0.345 62.530 63.100 -0.375 0.000 0.769 39 P CB 0.753 32.227 31.700 -0.376 0.000 0.840 40 L N 5.927 126.876 121.223 -0.457 0.000 2.276 40 L HA 0.411 4.751 4.340 0.001 0.000 0.286 40 L C -1.248 175.348 176.870 -0.457 0.000 1.024 40 L CA -0.664 53.977 54.840 -0.331 0.000 0.826 40 L CB 0.013 41.990 42.059 -0.136 0.000 1.211 40 L HN 0.219 nan 8.230 nan 0.000 0.422 41 Y N 6.262 126.513 120.300 -0.081 0.000 2.367 41 Y HA 0.602 5.152 4.550 0.001 0.000 0.342 41 Y C 0.024 175.841 175.900 -0.138 0.000 0.979 41 Y CA -0.379 57.658 58.100 -0.105 0.000 1.161 41 Y CB 0.781 39.197 38.460 -0.074 0.000 1.155 41 Y HN 0.414 nan 8.280 nan 0.000 0.503 42 I N 2.887 123.412 120.570 -0.074 0.000 2.619 42 I HA 0.213 4.383 4.170 0.001 0.000 0.292 42 I C -0.880 175.152 176.117 -0.143 0.000 1.100 42 I CA -0.938 60.264 61.300 -0.163 0.000 1.043 42 I CB 2.167 39.945 38.000 -0.371 0.000 1.239 42 I HN 0.457 nan 8.210 nan 0.000 0.420 43 N N 3.395 122.038 118.700 -0.096 0.000 2.558 43 N HA 0.291 5.032 4.740 0.001 0.000 0.233 43 N C -0.878 174.607 175.510 -0.041 0.000 1.038 43 N CA -0.076 52.935 53.050 -0.065 0.000 0.934 43 N CB 0.738 39.196 38.487 -0.048 0.000 1.175 43 N HN 0.440 nan 8.380 nan 0.000 0.512 44 T N 1.714 116.237 114.554 -0.051 0.000 3.368 44 T HA 0.084 4.435 4.350 0.001 0.000 0.321 44 T C 1.119 175.835 174.700 0.027 0.000 1.830 44 T CA -0.319 61.788 62.100 0.010 0.000 1.494 44 T CB 0.293 69.179 68.868 0.030 0.000 1.045 44 T HN 0.408 nan 8.240 nan 0.000 0.729 45 T N 1.116 115.693 114.554 0.038 0.000 3.037 45 T HA 0.151 4.502 4.350 0.001 0.000 0.251 45 T C 0.748 175.486 174.700 0.064 0.000 1.079 45 T CA 0.348 62.473 62.100 0.041 0.000 1.067 45 T CB 0.048 68.936 68.868 0.033 0.000 0.948 45 T HN 0.094 nan 8.240 nan 0.000 0.496 46 K N 2.450 122.905 120.400 0.092 0.000 2.118 46 K HA 0.483 4.803 4.320 0.001 0.000 0.254 46 K C 0.277 176.934 176.600 0.096 0.000 0.961 46 K CA -0.395 55.959 56.287 0.112 0.000 0.876 46 K CB 1.689 34.299 32.500 0.184 0.000 1.077 46 K HN 0.339 nan 8.250 nan 0.000 0.440 47 S N 0.508 116.253 115.700 0.075 0.000 2.624 47 S HA 0.093 4.564 4.470 0.001 0.000 0.263 47 S C 1.247 175.890 174.600 0.073 0.000 1.287 47 S CA -0.596 57.637 58.200 0.056 0.000 0.990 47 S CB 0.546 63.765 63.200 0.031 0.000 0.950 47 S HN 0.557 nan 8.310 nan 0.000 0.561 48 L N 1.659 122.915 121.223 0.054 0.000 2.131 48 L HA -0.050 4.291 4.340 0.001 0.000 0.210 48 L C 2.526 179.454 176.870 0.097 0.000 1.092 48 L CA 2.317 57.202 54.840 0.075 0.000 0.759 48 L CB -1.071 40.992 42.059 0.007 0.000 0.903 48 L HN 0.958 nan 8.230 nan 0.000 0.435 49 S N -1.825 113.900 115.700 0.042 0.000 2.387 49 S HA -0.139 4.332 4.470 0.001 0.000 0.226 49 S C 1.670 176.256 174.600 -0.024 0.000 1.026 49 S CA 0.874 59.080 58.200 0.010 0.000 0.972 49 S CB -0.654 62.539 63.200 -0.011 0.000 0.814 49 S HN 0.477 nan 8.310 nan 0.000 0.477 50 D N 2.301 122.688 120.400 -0.022 0.000 2.084 50 D HA -0.013 4.627 4.640 0.001 0.000 0.194 50 D C 2.054 178.297 176.300 -0.095 0.000 0.990 50 D CA 1.184 55.123 54.000 -0.103 0.000 0.826 50 D CB -0.552 40.238 40.800 -0.017 0.000 0.971 50 D HN 0.362 nan 8.370 nan 0.000 0.453 51 L N 0.425 121.717 121.223 0.115 0.000 2.042 51 L HA -0.143 4.197 4.340 0.001 0.000 0.210 51 L C 2.648 179.584 176.870 0.109 0.000 1.076 51 L CA 0.982 55.963 54.840 0.235 0.000 0.749 51 L CB -0.333 41.924 42.059 0.330 0.000 0.893 51 L HN -0.043 nan 8.230 nan 0.000 0.432 52 R N 0.200 120.752 120.500 0.087 0.000 2.105 52 R HA -0.150 4.190 4.340 0.001 0.000 0.239 52 R C 2.256 178.500 176.300 -0.092 0.000 1.135 52 R CA 1.462 57.511 56.100 -0.085 0.000 0.967 52 R CB -0.453 29.866 30.300 0.031 0.000 0.861 52 R HN 0.405 nan 8.270 nan 0.000 0.442 53 G N -0.678 108.061 108.800 -0.103 0.000 2.402 53 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 53 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 53 G C 0.855 175.700 174.900 -0.091 0.000 1.162 53 G CA 0.590 45.613 45.100 -0.129 0.000 0.777 53 G HN 0.280 nan 8.290 nan 0.000 0.539 54 Y N 0.684 120.927 120.300 -0.094 0.000 2.089 54 Y HA -0.088 4.462 4.550 0.001 0.000 0.282 54 Y C 3.118 178.988 175.900 -0.050 0.000 1.139 54 Y CA 0.881 58.900 58.100 -0.134 0.000 1.123 54 Y CB -0.912 37.317 38.460 -0.385 0.000 0.980 54 Y HN 0.021 nan 8.280 nan 0.000 0.493 55 V N -0.924 119.049 119.914 0.097 0.000 2.295 55 V HA -0.335 3.785 4.120 0.001 0.000 0.246 55 V C 2.012 178.153 176.094 0.078 0.000 1.049 55 V CA 2.119 64.442 62.300 0.039 0.000 1.024 55 V CB -1.000 30.705 31.823 -0.196 0.000 0.648 55 V HN 0.436 nan 8.190 nan 0.000 0.447 56 Y N 0.496 120.757 120.300 -0.064 0.000 2.070 56 Y HA -0.258 4.293 4.550 0.001 0.000 0.280 56 Y C 2.832 178.762 175.900 0.050 0.000 1.148 56 Y CA 2.116 60.214 58.100 -0.003 0.000 1.125 56 Y CB -0.239 38.203 38.460 -0.030 0.000 0.975 56 Y HN 0.140 nan 8.280 nan 0.000 0.492 57 Q N -0.197 119.683 119.800 0.134 0.000 2.079 57 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 57 Q C 2.534 178.560 176.000 0.044 0.000 0.974 57 Q CA 1.449 57.291 55.803 0.064 0.000 0.840 57 Q CB -1.065 27.735 28.738 0.104 0.000 0.898 57 Q HN 0.656 nan 8.270 nan 0.000 0.430 58 G N 0.506 109.365 108.800 0.099 0.000 2.462 58 G HA2 -0.204 3.756 3.960 0.001 0.000 0.220 58 G HA3 -0.204 3.756 3.960 0.001 0.000 0.220 58 G C 1.549 176.518 174.900 0.115 0.000 1.121 58 G CA 0.489 45.664 45.100 0.125 0.000 0.758 58 G HN 0.267 nan 8.290 nan 0.000 0.559 59 L N -0.420 120.857 121.223 0.091 0.000 2.072 59 L HA 0.032 4.373 4.340 0.001 0.000 0.205 59 L C 2.964 179.857 176.870 0.038 0.000 1.079 59 L CA 1.079 55.982 54.840 0.105 0.000 0.752 59 L CB -0.250 41.890 42.059 0.135 0.000 0.906 59 L HN 0.134 nan 8.230 nan 0.000 0.436 60 K N -0.412 119.948 120.400 -0.066 0.000 2.057 60 K HA -0.127 4.194 4.320 0.001 0.000 0.207 60 K C 2.165 178.766 176.600 0.001 0.000 1.049 60 K CA 1.712 57.957 56.287 -0.070 0.000 0.931 60 K CB -0.123 32.291 32.500 -0.144 0.000 0.714 60 K HN 0.150 nan 8.250 nan 0.000 0.440 61 S N -0.725 114.987 115.700 0.020 0.000 2.461 61 S HA 0.018 4.488 4.470 0.001 0.000 0.228 61 S C 1.213 175.843 174.600 0.052 0.000 1.005 61 S CA 0.831 59.054 58.200 0.039 0.000 0.942 61 S CB 0.326 63.556 63.200 0.050 0.000 0.776 61 S HN 0.613 nan 8.310 nan 0.000 0.514 62 G N 1.992 110.833 108.800 0.068 0.000 2.147 62 G HA2 -0.209 3.751 3.960 0.001 0.000 0.244 62 G HA3 -0.209 3.751 3.960 0.001 0.000 0.244 62 G C -0.296 174.652 174.900 0.080 0.000 1.005 62 G CA -0.143 45.002 45.100 0.076 0.000 0.713 62 G HN 0.442 nan 8.290 nan 0.000 0.515 63 N N -0.376 118.381 118.700 0.094 0.000 2.690 63 N HA 0.482 5.222 4.740 0.001 0.000 0.255 63 N C -1.020 174.570 175.510 0.133 0.000 1.195 63 N CA -0.039 53.071 53.050 0.100 0.000 0.790 63 N CB 1.932 40.465 38.487 0.077 0.000 1.216 63 N HN 0.347 nan 8.380 nan 0.000 0.528 64 V N 0.425 120.442 119.914 0.171 0.000 2.735 64 V HA 0.529 4.649 4.120 0.001 0.000 0.310 64 V C -0.219 175.989 176.094 0.191 0.000 1.061 64 V CA -0.568 61.854 62.300 0.204 0.000 0.913 64 V CB 2.257 34.227 31.823 0.245 0.000 1.005 64 V HN 0.483 nan 8.190 nan 0.000 0.428 65 S N 4.280 120.070 115.700 0.150 0.000 2.545 65 S HA 0.215 4.686 4.470 0.001 0.000 0.275 65 S C 0.909 175.489 174.600 -0.032 0.000 1.299 65 S CA -0.147 58.058 58.200 0.008 0.000 1.048 65 S CB 0.964 64.032 63.200 -0.218 0.000 0.938 65 S HN 0.786 nan 8.310 nan 0.000 0.496 66 I N 6.195 126.718 120.570 -0.078 0.000 2.493 66 I HA -0.087 4.083 4.170 0.001 0.000 0.254 66 I C 1.565 177.563 176.117 -0.197 0.000 1.160 66 I CA 1.252 62.422 61.300 -0.217 0.000 1.445 66 I CB -0.256 37.623 38.000 -0.203 0.000 1.086 66 I HN 0.741 nan 8.210 nan 0.000 0.433 67 I N 0.108 120.563 120.570 -0.192 0.000 2.208 67 I HA -0.318 3.853 4.170 0.001 0.000 0.245 67 I C 2.429 178.462 176.117 -0.140 0.000 1.097 67 I CA 1.824 63.004 61.300 -0.200 0.000 1.363 67 I CB -2.048 35.774 38.000 -0.297 0.000 1.051 67 I HN 0.387 nan 8.210 nan 0.000 0.413 68 H N -0.168 118.843 119.070 -0.097 0.000 2.395 68 H HA -0.035 4.521 4.556 0.001 0.000 0.299 68 H C 2.419 177.755 175.328 0.013 0.000 1.070 68 H CA 0.852 56.865 56.048 -0.058 0.000 1.356 68 H CB 0.217 29.906 29.762 -0.121 0.000 1.401 68 H HN 0.039 nan 8.280 nan 0.000 0.524 69 V N 1.101 121.048 119.914 0.055 0.000 2.343 69 V HA -0.266 3.855 4.120 0.001 0.000 0.247 69 V C 1.706 177.828 176.094 0.045 0.000 1.051 69 V CA 1.970 64.259 62.300 -0.019 0.000 1.036 69 V CB -0.437 31.156 31.823 -0.383 0.000 0.654 69 V HN 0.533 nan 8.190 nan 0.000 0.451 70 N N -0.001 118.694 118.700 -0.008 0.000 2.084 70 N HA -0.153 4.587 4.740 0.001 0.000 0.190 70 N C 1.978 177.528 175.510 0.066 0.000 1.030 70 N CA 1.540 54.610 53.050 0.033 0.000 0.849 70 N CB -0.165 38.316 38.487 -0.009 0.000 1.012 70 N HN 0.362 nan 8.380 nan 0.000 0.423 71 S N 0.179 115.926 115.700 0.078 0.000 2.402 71 S HA -0.148 4.323 4.470 0.001 0.000 0.229 71 S C 1.672 176.371 174.600 0.166 0.000 1.021 71 S CA 0.740 59.005 58.200 0.107 0.000 0.974 71 S CB -0.343 62.926 63.200 0.115 0.000 0.800 71 S HN 0.431 nan 8.310 nan 0.000 0.484 72 Y N 2.106 122.452 120.300 0.077 0.000 2.184 72 Y HA 0.029 4.579 4.550 0.001 0.000 0.290 72 Y C 1.852 177.771 175.900 0.032 0.000 1.129 72 Y CA 1.067 59.201 58.100 0.057 0.000 1.144 72 Y CB -0.443 38.052 38.460 0.060 0.000 0.995 72 Y HN 0.102 nan 8.280 nan 0.000 0.513 73 L N -0.834 120.413 121.223 0.039 0.000 2.042 73 L HA -0.262 4.078 4.340 0.001 0.000 0.210 73 L C 2.332 179.173 176.870 -0.048 0.000 1.076 73 L CA 1.837 56.650 54.840 -0.044 0.000 0.749 73 L CB -0.792 41.318 42.059 0.084 0.000 0.893 73 L HN 0.354 nan 8.230 nan 0.000 0.432 74 Y N 0.502 120.698 120.300 -0.173 0.000 2.181 74 Y HA -0.178 4.372 4.550 0.001 0.000 0.288 74 Y C 2.250 177.976 175.900 -0.290 0.000 1.146 74 Y CA 1.583 59.457 58.100 -0.376 0.000 1.164 74 Y CB -0.589 37.595 38.460 -0.460 0.000 0.982 74 Y HN 0.063 nan 8.280 nan 0.000 0.515 75 G N -0.537 108.088 108.800 -0.291 0.000 2.394 75 G HA2 -0.152 3.808 3.960 0.001 0.000 0.215 75 G HA3 -0.152 3.808 3.960 0.001 0.000 0.215 75 G C 1.646 176.331 174.900 -0.358 0.000 1.165 75 G CA 0.635 45.537 45.100 -0.329 0.000 0.784 75 G HN 0.555 nan 8.290 nan 0.000 0.535 76 A N -0.336 122.204 122.820 -0.465 0.000 2.208 76 A HA 0.483 4.804 4.320 0.001 0.000 0.209 76 A C 1.830 179.275 177.584 -0.232 0.000 1.161 76 A CA 0.327 52.116 52.037 -0.413 0.000 0.782 76 A CB -0.056 18.516 19.000 -0.712 0.000 0.816 76 A HN 0.336 nan 8.150 nan 0.000 0.477 77 L N -1.776 119.340 121.223 -0.179 0.000 2.906 77 L HA 0.197 4.537 4.340 0.001 0.000 0.255 77 L C 0.927 177.806 176.870 0.015 0.000 1.166 77 L CA -0.023 54.786 54.840 -0.051 0.000 0.977 77 L CB 0.223 42.272 42.059 -0.016 0.000 1.313 77 L HN 0.102 nan 8.230 nan 0.000 0.549 78 K N 1.584 121.933 120.400 -0.085 0.000 2.773 78 K HA -0.048 4.272 4.320 0.001 0.000 0.222 78 K C 0.075 176.618 176.600 -0.095 0.000 0.985 78 K CA 0.078 56.303 56.287 -0.104 0.000 1.126 78 K CB -0.380 31.929 32.500 -0.319 0.000 0.919 78 K HN 0.322 nan 8.250 nan 0.000 0.487 79 D N 1.206 121.545 120.400 -0.102 0.000 2.367 79 D HA -0.091 4.550 4.640 0.001 0.000 0.255 79 D C 0.047 176.267 176.300 -0.133 0.000 1.300 79 D CA 0.019 53.971 54.000 -0.080 0.000 0.959 79 D CB 0.429 41.224 40.800 -0.008 0.000 1.064 79 D HN 0.173 nan 8.370 nan 0.000 0.509 80 I N 2.771 123.294 120.570 -0.077 0.000 2.397 80 I HA -0.007 4.164 4.170 0.001 0.000 0.291 80 I C -0.039 176.057 176.117 -0.036 0.000 1.125 80 I CA -0.273 60.991 61.300 -0.060 0.000 1.961 80 I CB -0.521 37.465 38.000 -0.023 0.000 1.508 80 I HN 0.136 nan 8.210 nan 0.000 0.886 81 R N 4.122 124.594 120.500 -0.047 0.000 2.664 81 R HA 0.783 5.124 4.340 0.001 0.000 0.286 81 R C -0.294 175.903 176.300 -0.172 0.000 0.967 81 R CA -0.577 55.523 56.100 0.000 0.000 0.933 81 R CB 1.775 32.204 30.300 0.214 0.000 1.146 81 R HN 0.556 nan 8.270 nan 0.000 0.468 82 G N 2.107 110.757 108.800 -0.250 0.000 3.434 82 G HA2 -0.170 3.791 3.960 0.001 0.000 0.686 82 G HA3 -0.170 3.791 3.960 0.001 0.000 0.686 82 G C -1.081 173.565 174.900 -0.424 0.000 1.099 82 G CA -0.824 43.846 45.100 -0.716 0.000 0.931 82 G HN 0.497 nan 8.290 nan 0.000 0.520 83 K N 2.693 123.038 120.400 -0.092 0.000 2.213 83 K HA 0.633 4.953 4.320 0.001 0.000 0.270 83 K C 0.771 177.517 176.600 0.244 0.000 1.002 83 K CA -0.947 55.388 56.287 0.081 0.000 0.868 83 K CB 0.612 33.142 32.500 0.050 0.000 1.093 83 K HN 0.473 nan 8.250 nan 0.000 0.454 84 L N 4.091 125.459 121.223 0.242 0.000 2.416 84 L HA 0.073 4.414 4.340 0.001 0.000 0.272 84 L C 0.899 177.807 176.870 0.062 0.000 1.161 84 L CA 0.008 54.940 54.840 0.153 0.000 0.845 84 L CB 0.740 42.880 42.059 0.135 0.000 1.119 84 L HN 0.812 nan 8.230 nan 0.000 0.464 85 D N -0.256 120.142 120.400 -0.003 0.000 2.366 85 D HA 0.077 4.717 4.640 0.001 0.000 0.205 85 D C 0.119 176.401 176.300 -0.030 0.000 1.022 85 D CA 0.280 54.271 54.000 -0.015 0.000 0.868 85 D CB 0.481 41.264 40.800 -0.028 0.000 0.953 85 D HN 0.348 nan 8.370 nan 0.000 0.514 86 K N -0.316 120.052 120.400 -0.054 0.000 2.409 86 K HA 0.316 4.637 4.320 0.001 0.000 0.252 86 K C -1.128 175.466 176.600 -0.010 0.000 1.036 86 K CA -1.003 55.257 56.287 -0.044 0.000 0.871 86 K CB 1.432 33.883 32.500 -0.082 0.000 1.374 86 K HN -0.170 nan 8.250 nan 0.000 0.459 87 D N -0.025 120.383 120.400 0.015 0.000 2.368 87 D HA 0.108 4.748 4.640 0.001 0.000 0.240 87 D C -1.033 175.351 176.300 0.140 0.000 1.169 87 D CA 0.539 54.580 54.000 0.068 0.000 0.906 87 D CB 0.418 41.247 40.800 0.048 0.000 1.187 87 D HN 0.240 nan 8.370 nan 0.000 0.435 88 W N 1.318 122.577 121.300 -0.070 0.000 2.835 88 W HA 0.373 5.033 4.660 0.001 0.000 0.326 88 W C -1.446 175.019 176.519 -0.090 0.000 1.024 88 W CA -0.722 56.564 57.345 -0.098 0.000 1.267 88 W CB 0.348 29.736 29.460 -0.119 0.000 1.267 88 W HN 0.060 nan 8.180 nan 0.000 0.412 89 S N 2.663 118.414 115.700 0.086 0.000 2.569 89 S HA 0.761 5.232 4.470 0.001 0.000 0.280 89 S C -1.144 173.377 174.600 -0.132 0.000 1.111 89 S CA -0.758 57.388 58.200 -0.090 0.000 0.887 89 S CB 2.361 65.535 63.200 -0.042 0.000 1.095 89 S HN 0.183 nan 8.310 nan 0.000 0.476 90 S N 0.959 116.548 115.700 -0.184 0.000 2.668 90 S HA 0.588 5.059 4.470 0.001 0.000 0.277 90 S C -1.085 173.417 174.600 -0.163 0.000 1.170 90 S CA -0.594 57.474 58.200 -0.219 0.000 0.994 90 S CB -0.187 62.901 63.200 -0.186 0.000 1.051 90 S HN 0.737 nan 8.310 nan 0.000 0.484 91 F N 2.514 122.332 119.950 -0.220 0.000 3.027 91 F HA -0.190 4.338 4.527 0.001 0.000 0.276 91 F C 1.464 177.123 175.800 -0.235 0.000 0.967 91 F CA 1.142 58.959 58.000 -0.305 0.000 0.929 91 F CB -1.697 36.860 39.000 -0.738 0.000 0.873 91 F HN 1.180 nan 8.300 nan 0.000 0.787 92 G N -0.345 108.434 108.800 -0.035 0.000 2.153 92 G HA2 -0.287 3.673 3.960 0.001 0.000 0.252 92 G HA3 -0.287 3.673 3.960 0.001 0.000 0.252 92 G C 0.001 174.896 174.900 -0.008 0.000 0.994 92 G CA 0.069 45.166 45.100 -0.006 0.000 0.698 92 G HN 0.487 nan 8.290 nan 0.000 0.521 93 I N 1.144 121.694 120.570 -0.033 0.000 2.354 93 I HA 0.224 4.394 4.170 0.001 0.000 0.286 93 I C 0.172 176.261 176.117 -0.046 0.000 1.007 93 I CA -1.179 60.114 61.300 -0.010 0.000 1.167 93 I CB 0.635 38.658 38.000 0.038 0.000 1.320 93 I HN 0.106 nan 8.210 nan 0.000 0.458 94 N N 6.827 125.507 118.700 -0.033 0.000 2.420 94 N HA 0.240 4.980 4.740 0.001 0.000 0.262 94 N C 1.280 176.751 175.510 -0.065 0.000 1.144 94 N CA -0.160 52.864 53.050 -0.043 0.000 0.952 94 N CB 1.284 39.764 38.487 -0.013 0.000 1.081 94 N HN 0.646 nan 8.380 nan 0.000 0.480 95 I N -1.662 118.828 120.570 -0.133 0.000 4.288 95 I HA 0.488 4.658 4.170 0.001 0.000 0.331 95 I C 0.630 176.711 176.117 -0.059 0.000 1.322 95 I CA -0.321 60.879 61.300 -0.166 0.000 1.149 95 I CB 0.653 38.405 38.000 -0.414 0.000 1.112 95 I HN 0.361 nan 8.210 nan 0.000 0.403 96 G N 1.395 110.209 108.800 0.022 0.000 2.732 96 G HA2 0.504 4.465 3.960 0.001 0.000 0.296 96 G HA3 0.504 4.465 3.960 0.001 0.000 0.296 96 G C -1.686 173.282 174.900 0.112 0.000 1.448 96 G CA -0.583 44.592 45.100 0.125 0.000 0.911 96 G HN -0.105 nan 8.290 nan 0.000 0.528 97 K N 0.355 120.812 120.400 0.096 0.000 2.350 97 K HA 0.764 5.084 4.320 0.001 0.000 0.241 97 K C 1.299 177.939 176.600 0.067 0.000 0.994 97 K CA -0.034 56.294 56.287 0.069 0.000 0.839 97 K CB 2.113 34.642 32.500 0.048 0.000 1.244 97 K HN 0.847 nan 8.250 nan 0.000 0.443 98 A N 1.469 124.317 122.820 0.047 0.000 2.262 98 A HA -0.293 4.027 4.320 0.001 0.000 0.280 98 A C 1.245 178.853 177.584 0.041 0.000 3.215 98 A CA 2.889 54.947 52.037 0.035 0.000 1.023 98 A CB -1.556 17.459 19.000 0.026 0.000 0.585 98 A HN 0.809 nan 8.150 nan 0.000 0.462 99 G N -1.039 107.786 108.800 0.042 0.000 4.222 99 G HA2 0.460 4.421 3.960 0.001 0.000 0.301 99 G HA3 0.460 4.421 3.960 0.001 0.000 0.301 99 G C -0.753 174.181 174.900 0.057 0.000 1.171 99 G CA 0.454 45.581 45.100 0.046 0.000 0.937 99 G HN 0.453 nan 8.290 nan 0.000 0.557 100 D N 0.950 121.395 120.400 0.075 0.000 2.382 100 D HA 0.328 4.969 4.640 0.001 0.000 0.245 100 D C 0.356 176.715 176.300 0.097 0.000 1.120 100 D CA 0.678 54.727 54.000 0.082 0.000 0.890 100 D CB 1.129 41.987 40.800 0.096 0.000 1.201 100 D HN -0.060 nan 8.370 nan 0.000 0.433 101 T N 2.739 117.335 114.554 0.070 0.000 2.729 101 T HA 0.431 4.781 4.350 0.001 0.000 0.296 101 T C 0.068 174.811 174.700 0.071 0.000 0.928 101 T CA -0.281 61.851 62.100 0.052 0.000 1.045 101 T CB 0.300 69.181 68.868 0.023 0.000 0.902 101 T HN 0.165 nan 8.240 nan 0.000 0.500 102 I N 2.345 122.976 120.570 0.101 0.000 2.846 102 I HA 0.766 4.936 4.170 0.001 0.000 0.307 102 I C 0.409 176.624 176.117 0.163 0.000 1.053 102 I CA -0.233 61.165 61.300 0.164 0.000 1.050 102 I CB 2.010 40.190 38.000 0.300 0.000 1.239 102 I HN 0.707 nan 8.210 nan 0.000 0.439 103 G N 4.477 113.358 108.800 0.136 0.000 2.714 103 G HA2 0.611 4.571 3.960 0.001 0.000 0.292 103 G HA3 0.611 4.571 3.960 0.001 0.000 0.292 103 G C -0.721 174.073 174.900 -0.178 0.000 1.308 103 G CA -0.861 44.218 45.100 -0.035 0.000 0.964 103 G HN 0.597 nan 8.290 nan 0.000 0.484 104 I N -0.471 119.608 120.570 -0.819 0.000 2.993 104 I HA 0.166 4.337 4.170 0.001 0.000 0.286 104 I C 0.502 176.308 176.117 -0.519 0.000 1.215 104 I CA 0.425 61.201 61.300 -0.874 0.000 1.393 104 I CB -0.036 37.110 38.000 -1.423 0.000 1.371 104 I HN 0.589 nan 8.210 nan 0.000 0.602 105 F N 0.210 120.117 119.950 -0.071 0.000 2.656 105 F HA -0.234 4.294 4.527 0.001 0.000 0.381 105 F C 0.830 176.629 175.800 -0.002 0.000 0.603 105 F CA 0.354 58.352 58.000 -0.004 0.000 1.335 105 F CB -2.109 36.925 39.000 0.057 0.000 1.836 105 F HN 0.548 nan 8.300 nan 0.000 0.290 106 D N 1.338 121.794 120.400 0.094 0.000 2.977 106 D HA 0.296 4.936 4.640 0.001 0.000 0.241 106 D C 1.273 177.584 176.300 0.018 0.000 1.206 106 D CA 0.396 54.431 54.000 0.060 0.000 0.902 106 D CB 0.005 40.837 40.800 0.054 0.000 1.131 106 D HN 0.266 nan 8.370 nan 0.000 0.447 107 L N -0.999 120.247 121.223 0.038 0.000 2.862 107 L HA 0.286 4.627 4.340 0.001 0.000 0.169 107 L C 0.186 177.047 176.870 -0.014 0.000 1.164 107 L CA 0.299 55.140 54.840 0.002 0.000 0.858 107 L CB 0.571 42.618 42.059 -0.019 0.000 1.329 107 L HN -0.197 nan 8.230 nan 0.000 0.514 108 V N -1.222 118.686 119.914 -0.011 0.000 3.022 108 V HA 0.416 4.537 4.120 0.001 0.000 0.272 108 V C -1.582 174.466 176.094 -0.077 0.000 1.584 108 V CA -0.644 61.628 62.300 -0.047 0.000 0.974 108 V CB 2.020 33.793 31.823 -0.083 0.000 1.219 108 V HN 0.088 nan 8.190 nan 0.000 0.450 109 S N 4.660 120.300 115.700 -0.101 0.000 2.557 109 S HA 0.918 5.388 4.470 0.001 0.000 0.291 109 S C -1.352 173.132 174.600 -0.194 0.000 1.116 109 S CA -0.365 57.729 58.200 -0.177 0.000 0.992 109 S CB 1.033 64.131 63.200 -0.170 0.000 1.028 109 S HN 0.571 nan 8.310 nan 0.000 0.484 110 L N 2.793 123.864 121.223 -0.253 0.000 2.327 110 L HA 0.629 4.969 4.340 0.001 0.000 0.258 110 L C -0.810 176.017 176.870 -0.071 0.000 1.024 110 L CA -1.212 53.537 54.840 -0.152 0.000 0.825 110 L CB 1.930 43.891 42.059 -0.164 0.000 1.386 110 L HN 0.450 nan 8.230 nan 0.000 0.417 111 K N 1.066 121.475 120.400 0.015 0.000 2.218 111 K HA 0.586 4.906 4.320 0.001 0.000 0.276 111 K C -0.348 176.312 176.600 0.100 0.000 1.022 111 K CA -0.124 56.172 56.287 0.015 0.000 0.946 111 K CB 1.371 33.868 32.500 -0.006 0.000 1.000 111 K HN 0.582 nan 8.250 nan 0.000 0.468 112 A N 3.509 126.354 122.820 0.041 0.000 2.331 112 A HA 0.317 4.638 4.320 0.001 0.000 0.283 112 A C -0.429 177.131 177.584 -0.041 0.000 1.142 112 A CA -0.700 51.340 52.037 0.005 0.000 0.812 112 A CB 0.182 19.177 19.000 -0.009 0.000 1.074 112 A HN 0.528 nan 8.150 nan 0.000 0.497 113 L N 2.816 123.993 121.223 -0.077 0.000 2.525 113 L HA 0.010 4.350 4.340 0.001 0.000 0.278 113 L C 0.649 177.485 176.870 -0.058 0.000 1.218 113 L CA 0.702 55.501 54.840 -0.068 0.000 0.878 113 L CB -0.549 41.458 42.059 -0.087 0.000 1.127 113 L HN 0.815 nan 8.230 nan 0.000 0.492 114 D N 1.317 121.691 120.400 -0.044 0.000 2.249 114 D HA 0.412 5.053 4.640 0.001 0.000 0.269 114 D C 0.953 177.228 176.300 -0.041 0.000 1.220 114 D CA 0.982 54.959 54.000 -0.038 0.000 1.016 114 D CB 0.186 40.972 40.800 -0.024 0.000 1.133 114 D HN 0.792 nan 8.370 nan 0.000 0.533 115 G N -1.167 107.614 108.800 -0.032 0.000 2.140 115 G HA2 -0.211 3.750 3.960 0.001 0.000 0.211 115 G HA3 -0.211 3.750 3.960 0.001 0.000 0.211 115 G C 0.113 174.988 174.900 -0.041 0.000 1.013 115 G CA 0.038 45.119 45.100 -0.031 0.000 0.705 115 G HN 0.497 nan 8.290 nan 0.000 0.508 116 V N 1.894 121.782 119.914 -0.044 0.000 2.400 116 V HA 0.398 4.518 4.120 0.001 0.000 0.263 116 V C 1.654 177.719 176.094 -0.047 0.000 1.026 116 V CA 0.760 63.018 62.300 -0.070 0.000 1.077 116 V CB -0.076 31.703 31.823 -0.073 0.000 1.054 116 V HN 0.824 nan 8.190 nan 0.000 0.477 117 L N 5.457 126.645 121.223 -0.057 0.000 2.416 117 L HA 0.425 4.765 4.340 0.001 0.000 0.216 117 L C -0.256 176.607 176.870 -0.012 0.000 1.098 117 L CA 0.428 55.254 54.840 -0.025 0.000 0.840 117 L CB -2.285 39.761 42.059 -0.022 0.000 0.981 117 L HN 0.401 nan 8.230 nan 0.000 0.462 118 P HA -0.201 nan 4.420 nan 0.000 0.214 118 P C 0.318 177.662 177.300 0.074 0.000 1.172 118 P CA 1.964 65.058 63.100 -0.009 0.000 0.925 118 P CB -0.128 31.516 31.700 -0.093 0.000 0.793 119 D N -3.065 117.399 120.400 0.106 0.000 3.041 119 D HA -0.148 4.492 4.640 0.001 0.000 0.214 119 D C 0.822 177.328 176.300 0.344 0.000 1.153 119 D CA 1.755 55.889 54.000 0.223 0.000 0.972 119 D CB -1.475 39.421 40.800 0.160 0.000 1.126 119 D HN 0.420 nan 8.370 nan 0.000 0.400 120 G N -0.713 108.253 108.800 0.276 0.000 2.434 120 G HA2 0.533 4.493 3.960 0.001 0.000 0.330 120 G HA3 0.533 4.493 3.960 0.001 0.000 0.330 120 G C 0.030 175.109 174.900 0.297 0.000 1.155 120 G CA 0.123 45.367 45.100 0.240 0.000 0.917 120 G HN 0.537 nan 8.290 nan 0.000 0.493 121 V N -0.482 119.544 119.914 0.187 0.000 4.056 121 V HA -0.107 4.013 4.120 0.001 0.000 0.459 121 V C 0.309 176.484 176.094 0.134 0.000 0.682 121 V CA 1.165 63.551 62.300 0.144 0.000 1.872 121 V CB -1.598 30.306 31.823 0.135 0.000 2.268 121 V HN 1.192 nan 8.190 nan 0.000 0.494 122 S N 2.577 118.284 115.700 0.012 0.000 2.541 122 S HA 0.683 5.153 4.470 0.001 0.000 0.271 122 S C -1.360 173.204 174.600 -0.061 0.000 1.133 122 S CA -0.516 57.610 58.200 -0.123 0.000 0.876 122 S CB 2.206 65.170 63.200 -0.392 0.000 1.105 122 S HN 0.921 nan 8.310 nan 0.000 0.470 123 D N 2.636 123.009 120.400 -0.045 0.000 2.469 123 D HA 0.590 5.230 4.640 0.001 0.000 0.251 123 D C 0.380 176.644 176.300 -0.060 0.000 1.173 123 D CA -0.438 53.558 54.000 -0.007 0.000 0.882 123 D CB 1.560 42.423 40.800 0.105 0.000 1.129 123 D HN 0.537 nan 8.370 nan 0.000 0.549 124 A N 2.529 125.309 122.820 -0.067 0.000 2.238 124 A HA 0.050 4.370 4.320 0.001 0.000 0.208 124 A C 1.850 179.394 177.584 -0.067 0.000 1.177 124 A CA 0.365 52.357 52.037 -0.075 0.000 0.804 124 A CB 0.040 19.000 19.000 -0.067 0.000 0.823 124 A HN 0.455 nan 8.150 nan 0.000 0.482 125 S N 0.011 115.671 115.700 -0.067 0.000 2.395 125 S HA 0.027 4.497 4.470 0.001 0.000 0.225 125 S C 1.092 175.629 174.600 -0.106 0.000 1.027 125 S CA 0.181 58.339 58.200 -0.071 0.000 0.965 125 S CB -0.094 63.072 63.200 -0.056 0.000 0.812 125 S HN 0.502 nan 8.310 nan 0.000 0.482 126 R N 2.756 123.156 120.500 -0.168 0.000 2.484 126 R HA 0.095 4.436 4.340 0.001 0.000 0.293 126 R C 1.111 177.333 176.300 -0.130 0.000 1.023 126 R CA 0.314 56.279 56.100 -0.224 0.000 1.037 126 R CB 0.232 30.298 30.300 -0.390 0.000 0.951 126 R HN 0.526 nan 8.270 nan 0.000 0.418 127 T N -1.080 113.416 114.554 -0.097 0.000 3.485 127 T HA 0.107 4.457 4.350 0.001 0.000 0.237 127 T C 0.797 175.472 174.700 -0.041 0.000 0.947 127 T CA -0.288 61.780 62.100 -0.052 0.000 1.490 127 T CB 0.027 68.877 68.868 -0.030 0.000 2.655 127 T HN 0.320 nan 8.240 nan 0.000 0.416 128 S N 1.453 117.143 115.700 -0.017 0.000 3.513 128 S HA 0.553 5.024 4.470 0.001 0.000 0.209 128 S C 0.594 175.190 174.600 -0.008 0.000 1.446 128 S CA -0.464 57.731 58.200 -0.008 0.000 1.150 128 S CB -0.545 62.658 63.200 0.005 0.000 1.266 128 S HN 0.813 nan 8.310 nan 0.000 0.502 129 A N 1.091 123.878 122.820 -0.054 0.000 2.988 129 A HA 0.260 4.581 4.320 0.001 0.000 0.288 129 A C 0.784 178.170 177.584 -0.331 0.000 1.385 129 A CA -0.449 51.503 52.037 -0.141 0.000 1.001 129 A CB -0.033 18.922 19.000 -0.077 0.000 1.071 129 A HN 0.386 nan 8.150 nan 0.000 0.608 130 D N 0.355 120.687 120.400 -0.115 0.000 2.384 130 D HA -0.062 4.578 4.640 0.001 0.000 0.268 130 D C 0.399 176.708 176.300 0.015 0.000 1.288 130 D CA 0.486 54.464 54.000 -0.037 0.000 1.013 130 D CB -0.360 40.431 40.800 -0.015 0.000 0.919 130 D HN 0.291 nan 8.370 nan 0.000 0.270 131 D N 0.703 121.156 120.400 0.089 0.000 2.397 131 D HA -0.129 4.511 4.640 0.001 0.000 0.219 131 D C 1.623 178.107 176.300 0.307 0.000 0.975 131 D CA 0.941 55.100 54.000 0.265 0.000 0.940 131 D CB 0.036 40.956 40.800 0.199 0.000 0.884 131 D HN 0.223 nan 8.370 nan 0.000 0.505 132 K N -0.498 120.011 120.400 0.182 0.000 1.991 132 K HA -0.005 4.316 4.320 0.001 0.000 0.208 132 K C 1.763 178.586 176.600 0.370 0.000 1.038 132 K CA 1.215 57.638 56.287 0.226 0.000 0.943 132 K CB -0.074 32.573 32.500 0.244 0.000 0.736 132 K HN 0.376 nan 8.250 nan 0.000 0.440 133 W N -1.016 120.444 121.300 0.266 0.000 2.576 133 W HA 0.208 4.869 4.660 0.001 0.000 0.236 133 W C 1.139 177.856 176.519 0.329 0.000 0.989 133 W CA -0.301 57.212 57.345 0.281 0.000 1.254 133 W CB -0.446 29.119 29.460 0.176 0.000 0.857 133 W HN -0.077 nan 8.180 nan 0.000 0.662 134 L N 3.332 124.394 121.223 -0.268 0.000 2.005 134 L HA 0.095 4.436 4.340 0.001 0.000 0.207 134 L C -0.591 176.418 176.870 0.231 0.000 1.072 134 L CA 2.091 56.839 54.840 -0.152 0.000 0.744 134 L CB -1.895 39.884 42.059 -0.466 0.000 0.895 134 L HN -0.320 nan 8.230 nan 0.000 0.433 135 P HA -0.175 nan 4.420 nan 0.000 0.218 135 P C 2.202 179.503 177.300 0.002 0.000 1.148 135 P CA 1.309 64.409 63.100 0.000 0.000 0.822 135 P CB -0.037 31.417 31.700 -0.410 0.000 0.784 136 L N -2.166 119.190 121.223 0.220 0.000 2.012 136 L HA -0.231 4.110 4.340 0.001 0.000 0.210 136 L C 2.491 179.609 176.870 0.412 0.000 1.073 136 L CA 1.683 56.802 54.840 0.466 0.000 0.748 136 L CB -0.723 41.742 42.059 0.677 0.000 0.891 136 L HN -0.074 nan 8.230 nan 0.000 0.431 137 Y N -0.046 120.457 120.300 0.338 0.000 2.145 137 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 137 Y C 2.257 178.319 175.900 0.270 0.000 1.145 137 Y CA 1.696 59.984 58.100 0.312 0.000 1.148 137 Y CB -0.219 38.490 38.460 0.415 0.000 0.981 137 Y HN 0.091 nan 8.280 nan 0.000 0.507 138 L N -0.711 120.707 121.223 0.325 0.000 2.046 138 L HA -0.260 4.080 4.340 0.001 0.000 0.208 138 L C 2.256 179.357 176.870 0.385 0.000 1.077 138 L CA 1.431 56.477 54.840 0.344 0.000 0.747 138 L CB -0.609 41.641 42.059 0.317 0.000 0.896 138 L HN 0.271 nan 8.230 nan 0.000 0.432 139 L N -1.049 120.338 121.223 0.272 0.000 2.240 139 L HA 0.008 4.348 4.340 0.001 0.000 0.211 139 L C 2.610 179.638 176.870 0.263 0.000 1.106 139 L CA 0.771 55.763 54.840 0.255 0.000 0.793 139 L CB -0.892 41.232 42.059 0.109 0.000 0.927 139 L HN 0.240 nan 8.230 nan 0.000 0.446 140 G N 0.352 109.258 108.800 0.176 0.000 2.432 140 G HA2 -0.172 3.789 3.960 0.001 0.000 0.219 140 G HA3 -0.172 3.789 3.960 0.001 0.000 0.219 140 G C 1.551 176.436 174.900 -0.026 0.000 1.135 140 G CA 0.322 45.481 45.100 0.098 0.000 0.767 140 G HN 0.256 nan 8.290 nan 0.000 0.550 141 L N -0.538 120.603 121.223 -0.136 0.000 2.551 141 L HA 0.061 4.402 4.340 0.001 0.000 0.228 141 L C 2.330 179.231 176.870 0.052 0.000 1.153 141 L CA 0.178 54.782 54.840 -0.394 0.000 0.851 141 L CB -0.268 41.265 42.059 -0.877 0.000 0.959 141 L HN 0.307 nan 8.230 nan 0.000 0.451 142 Y N 1.167 121.582 120.300 0.192 0.000 2.153 142 Y HA -0.237 4.314 4.550 0.001 0.000 0.289 142 Y C 2.829 178.821 175.900 0.154 0.000 1.127 142 Y CA 1.678 59.960 58.100 0.304 0.000 1.131 142 Y CB -0.192 38.472 38.460 0.340 0.000 0.995 142 Y HN 0.014 nan 8.280 nan 0.000 0.505 143 R N -0.055 120.429 120.500 -0.027 0.000 2.073 143 R HA -0.131 4.209 4.340 0.001 0.000 0.234 143 R C 1.933 178.124 176.300 -0.181 0.000 1.134 143 R CA 2.107 58.118 56.100 -0.149 0.000 0.952 143 R CB -0.777 29.520 30.300 -0.005 0.000 0.850 143 R HN 0.309 nan 8.270 nan 0.000 0.433 144 V N 0.552 120.368 119.914 -0.163 0.000 2.332 144 V HA -0.166 3.955 4.120 0.001 0.000 0.248 144 V C 2.345 178.227 176.094 -0.353 0.000 1.055 144 V CA 2.080 64.200 62.300 -0.300 0.000 1.038 144 V CB -0.867 30.804 31.823 -0.254 0.000 0.651 144 V HN 0.713 nan 8.190 nan 0.000 0.450 145 G N -0.917 107.888 108.800 0.009 0.000 2.572 145 G HA2 -0.107 3.854 3.960 0.001 0.000 0.216 145 G HA3 -0.107 3.854 3.960 0.001 0.000 0.216 145 G C 1.710 176.600 174.900 -0.016 0.000 1.133 145 G CA -0.012 45.165 45.100 0.128 0.000 0.791 145 G HN 0.302 nan 8.290 nan 0.000 0.538 146 R N 0.181 120.590 120.500 -0.152 0.000 2.057 146 R HA 0.014 4.354 4.340 0.001 0.000 0.229 146 R C 1.727 177.994 176.300 -0.055 0.000 1.136 146 R CA 0.667 56.675 56.100 -0.152 0.000 0.952 146 R CB -1.153 28.977 30.300 -0.283 0.000 0.848 146 R HN 0.344 nan 8.270 nan 0.000 0.430 147 T N 0.074 114.579 114.554 -0.082 0.000 2.734 147 T HA -0.018 4.332 4.350 0.001 0.000 0.314 147 T C 1.013 175.851 174.700 0.229 0.000 1.057 147 T CA 0.440 62.554 62.100 0.024 0.000 1.047 147 T CB 0.975 69.830 68.868 -0.022 0.000 0.991 147 T HN 0.232 nan 8.240 nan 0.000 0.540 148 Q N 0.275 120.219 119.800 0.239 0.000 2.459 148 Q HA 0.316 4.656 4.340 0.001 0.000 0.260 148 Q C 0.555 176.651 176.000 0.160 0.000 0.828 148 Q CA -0.046 55.888 55.803 0.218 0.000 0.987 148 Q CB 0.378 29.176 28.738 0.100 0.000 1.216 148 Q HN 0.590 nan 8.270 nan 0.000 0.558 149 M N 1.730 121.420 119.600 0.151 0.000 2.103 149 M HA 0.089 4.570 4.480 0.001 0.000 0.291 149 M C -1.811 174.574 176.300 0.142 0.000 1.216 149 M CA -1.493 53.867 55.300 0.100 0.000 1.132 149 M CB 0.101 32.748 32.600 0.078 0.000 1.396 149 M HN -0.175 nan 8.290 nan 0.000 0.479 150 P HA -0.090 nan 4.420 nan 0.000 0.261 150 P C 0.316 177.688 177.300 0.120 0.000 1.297 150 P CA 0.831 63.979 63.100 0.081 0.000 0.757 150 P CB -0.277 31.443 31.700 0.032 0.000 1.149 151 E N -1.242 119.045 120.200 0.145 0.000 2.274 151 E HA -0.183 4.167 4.350 0.001 0.000 0.194 151 E C 1.036 177.712 176.600 0.128 0.000 0.996 151 E CA 0.398 56.862 56.400 0.108 0.000 0.840 151 E CB -0.276 29.468 29.700 0.075 0.000 0.772 151 E HN 0.268 nan 8.360 nan 0.000 0.491 152 Y N 0.792 121.105 120.300 0.021 0.000 2.096 152 Y HA -0.379 4.172 4.550 0.001 0.000 0.276 152 Y C 2.606 178.521 175.900 0.025 0.000 1.209 152 Y CA 2.150 60.269 58.100 0.032 0.000 1.137 152 Y CB -0.263 38.217 38.460 0.033 0.000 0.956 152 Y HN 0.069 nan 8.280 nan 0.000 0.506 153 R N 0.965 121.574 120.500 0.182 0.000 2.096 153 R HA -0.211 4.129 4.340 0.001 0.000 0.240 153 R C 2.076 178.406 176.300 0.049 0.000 1.139 153 R CA 2.281 58.435 56.100 0.090 0.000 0.952 153 R CB -0.452 29.883 30.300 0.058 0.000 0.854 153 R HN 0.318 nan 8.270 nan 0.000 0.436 154 K N -0.436 119.990 120.400 0.043 0.000 2.116 154 K HA -0.016 4.304 4.320 0.001 0.000 0.203 154 K C 1.688 178.295 176.600 0.011 0.000 1.052 154 K CA 0.978 57.277 56.287 0.021 0.000 0.952 154 K CB 0.139 32.652 32.500 0.021 0.000 0.729 154 K HN -0.011 nan 8.250 nan 0.000 0.446 155 K N 0.549 120.950 120.400 0.002 0.000 2.148 155 K HA -0.110 4.210 4.320 0.001 0.000 0.204 155 K C 1.910 178.498 176.600 -0.019 0.000 1.050 155 K CA 0.728 57.002 56.287 -0.023 0.000 0.942 155 K CB -0.168 32.281 32.500 -0.085 0.000 0.724 155 K HN 0.142 nan 8.250 nan 0.000 0.446 156 L N 0.707 121.927 121.223 -0.005 0.000 2.395 156 L HA 0.034 4.375 4.340 0.001 0.000 0.218 156 L C 2.003 178.889 176.870 0.027 0.000 1.130 156 L CA 0.983 55.832 54.840 0.014 0.000 0.826 156 L CB -0.187 41.902 42.059 0.050 0.000 0.941 156 L HN 0.041 nan 8.230 nan 0.000 0.451 157 M N -0.453 119.154 119.600 0.011 0.000 2.123 157 M HA -0.137 4.344 4.480 0.001 0.000 0.263 157 M C 1.990 178.293 176.300 0.005 0.000 1.069 157 M CA 1.782 57.082 55.300 -0.001 0.000 1.133 157 M CB -1.105 31.489 32.600 -0.010 0.000 1.356 157 M HN 0.474 nan 8.290 nan 0.000 0.415 158 D N -0.877 119.523 120.400 0.001 0.000 2.149 158 D HA -0.105 4.535 4.640 0.001 0.000 0.201 158 D C 1.629 177.935 176.300 0.010 0.000 0.972 158 D CA 1.532 55.522 54.000 -0.017 0.000 0.835 158 D CB -0.638 40.145 40.800 -0.029 0.000 0.966 158 D HN 0.383 nan 8.370 nan 0.000 0.476 159 G N 0.403 109.232 108.800 0.048 0.000 2.807 159 G HA2 0.036 3.997 3.960 0.001 0.000 0.207 159 G HA3 0.036 3.997 3.960 0.001 0.000 0.207 159 G C 1.371 176.374 174.900 0.172 0.000 1.151 159 G CA 0.371 45.532 45.100 0.102 0.000 0.800 159 G HN 0.357 nan 8.290 nan 0.000 0.523 160 L N -1.728 119.571 121.223 0.125 0.000 2.730 160 L HA 0.296 4.637 4.340 0.001 0.000 0.236 160 L C 2.571 179.485 176.870 0.074 0.000 1.061 160 L CA 1.015 55.938 54.840 0.139 0.000 0.898 160 L CB -0.074 42.055 42.059 0.118 0.000 1.270 160 L HN 0.014 nan 8.230 nan 0.000 0.500 161 T N 0.035 114.608 114.554 0.032 0.000 2.777 161 T HA -0.125 4.226 4.350 0.001 0.000 0.266 161 T C 1.387 176.081 174.700 -0.011 0.000 1.040 161 T CA 1.907 64.006 62.100 -0.002 0.000 1.141 161 T CB -0.390 68.460 68.868 -0.030 0.000 0.868 161 T HN 0.287 nan 8.240 nan 0.000 0.444 162 N N 0.904 119.594 118.700 -0.016 0.000 2.609 162 N HA -0.007 4.733 4.740 0.001 0.000 0.190 162 N C 1.727 177.286 175.510 0.082 0.000 1.157 162 N CA 0.463 53.505 53.050 -0.013 0.000 0.918 162 N CB 0.077 38.529 38.487 -0.059 0.000 0.978 162 N HN 0.518 nan 8.380 nan 0.000 0.448 163 Q N -1.652 118.203 119.800 0.091 0.000 2.353 163 Q HA 0.169 4.509 4.340 0.001 0.000 0.240 163 Q C 1.280 177.285 176.000 0.007 0.000 0.868 163 Q CA 0.168 56.040 55.803 0.115 0.000 0.944 163 Q CB 0.354 29.177 28.738 0.142 0.000 1.104 163 Q HN 0.424 nan 8.270 nan 0.000 0.531 164 C N 1.922 121.214 119.300 -0.012 0.000 2.449 164 C HA -0.021 4.439 4.460 0.001 0.000 0.283 164 C C 2.011 176.995 174.990 -0.011 0.000 1.453 164 C CA 0.661 59.660 59.018 -0.033 0.000 1.779 164 C CB -0.705 27.024 27.740 -0.019 0.000 1.779 164 C HN 0.376 nan 8.230 nan 0.000 0.546 165 K N 0.157 120.565 120.400 0.012 0.000 2.432 165 K HA -0.002 4.319 4.320 0.001 0.000 0.196 165 K C 1.570 178.195 176.600 0.041 0.000 1.038 165 K CA 0.745 57.044 56.287 0.020 0.000 0.986 165 K CB 0.002 32.513 32.500 0.018 0.000 0.782 165 K HN 0.453 nan 8.250 nan 0.000 0.485 166 M N 0.019 119.657 119.600 0.064 0.000 2.473 166 M HA 0.210 4.691 4.480 0.001 0.000 0.230 166 M C 1.936 178.280 176.300 0.074 0.000 1.226 166 M CA 1.053 56.420 55.300 0.112 0.000 1.235 166 M CB -0.733 32.018 32.600 0.252 0.000 1.162 166 M HN 0.028 nan 8.290 nan 0.000 0.486 167 I N -2.406 118.179 120.570 0.026 0.000 3.228 167 I HA 0.389 4.559 4.170 0.001 0.000 0.157 167 I C -0.220 175.834 176.117 -0.106 0.000 0.440 167 I CA -0.973 60.318 61.300 -0.015 0.000 2.985 167 I CB -0.202 37.826 38.000 0.046 0.000 1.400 167 I HN -0.007 nan 8.210 nan 0.000 0.501 168 N N 2.325 120.931 118.700 -0.157 0.000 2.416 168 N HA 0.099 4.840 4.740 0.001 0.000 0.246 168 N C -0.714 174.623 175.510 -0.288 0.000 1.260 168 N CA 0.144 53.078 53.050 -0.193 0.000 0.897 168 N CB 0.181 38.560 38.487 -0.180 0.000 1.110 168 N HN 0.448 nan 8.380 nan 0.000 0.439 169 E N 1.313 121.386 120.200 -0.213 0.000 2.028 169 E HA 0.073 4.423 4.350 0.001 0.000 0.275 169 E C -0.373 176.045 176.600 -0.304 0.000 1.171 169 E CA -0.135 56.164 56.400 -0.169 0.000 1.186 169 E CB 0.121 29.808 29.700 -0.023 0.000 1.256 169 E HN 0.330 nan 8.360 nan 0.000 0.474 170 Q N 1.637 121.152 119.800 -0.474 0.000 2.245 170 Q HA 0.530 4.870 4.340 0.001 0.000 0.256 170 Q C -0.733 174.957 176.000 -0.517 0.000 0.942 170 Q CA -0.781 54.623 55.803 -0.665 0.000 0.896 170 Q CB 1.275 29.658 28.738 -0.591 0.000 1.272 170 Q HN 0.329 nan 8.270 nan 0.000 0.442 171 F N -1.046 118.768 119.950 -0.226 0.000 2.607 171 F HA 0.441 4.968 4.527 0.001 0.000 0.322 171 F C 0.044 175.779 175.800 -0.109 0.000 1.176 171 F CA -0.801 57.096 58.000 -0.173 0.000 0.977 171 F CB 1.182 40.150 39.000 -0.053 0.000 1.242 171 F HN 0.463 nan 8.300 nan 0.000 0.465 172 E N 1.272 121.501 120.200 0.049 0.000 2.207 172 E HA 0.208 4.558 4.350 0.001 0.000 0.197 172 E C -2.096 174.563 176.600 0.099 0.000 0.914 172 E CA -0.347 56.051 56.400 -0.003 0.000 0.914 172 E CB -0.412 29.210 29.700 -0.129 0.000 0.893 172 E HN 0.395 nan 8.360 nan 0.000 0.479 173 P HA -0.025 nan 4.420 nan 0.000 0.269 173 P C -0.339 177.056 177.300 0.158 0.000 1.215 173 P CA 0.259 63.466 63.100 0.178 0.000 0.780 173 P CB 0.486 32.336 31.700 0.248 0.000 0.898 174 L N 1.275 122.567 121.223 0.115 0.000 2.492 174 L HA -0.053 4.288 4.340 0.001 0.000 0.280 174 L C 1.956 178.881 176.870 0.091 0.000 1.240 174 L CA -0.210 54.683 54.840 0.088 0.000 0.831 174 L CB -0.075 42.017 42.059 0.053 0.000 1.100 174 L HN 0.231 nan 8.230 nan 0.000 0.505 175 V N 1.848 121.801 119.914 0.065 0.000 2.216 175 V HA -0.155 3.966 4.120 0.001 0.000 0.243 175 V C -0.512 175.599 176.094 0.029 0.000 1.044 175 V CA 1.912 64.239 62.300 0.046 0.000 0.995 175 V CB -1.662 30.173 31.823 0.021 0.000 0.633 175 V HN 0.854 nan 8.190 nan 0.000 0.446 176 P HA -0.005 nan 4.420 nan 0.000 0.214 176 P C 1.433 178.707 177.300 -0.042 0.000 1.163 176 P CA 0.989 64.072 63.100 -0.028 0.000 0.881 176 P CB -0.035 31.645 31.700 -0.033 0.000 0.775 177 E N -0.439 119.744 120.200 -0.029 0.000 2.427 177 E HA 0.017 4.368 4.350 0.001 0.000 0.196 177 E C 2.035 178.610 176.600 -0.041 0.000 1.028 177 E CA 0.668 57.042 56.400 -0.044 0.000 0.864 177 E CB -0.628 29.055 29.700 -0.028 0.000 0.813 177 E HN 0.267 nan 8.360 nan 0.000 0.514 178 G N 1.090 109.895 108.800 0.007 0.000 2.448 178 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 178 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 178 G C 1.513 176.437 174.900 0.041 0.000 1.135 178 G CA -0.035 45.101 45.100 0.060 0.000 0.784 178 G HN 0.099 nan 8.290 nan 0.000 0.543 179 R N 0.267 120.743 120.500 -0.040 0.000 2.285 179 R HA 0.001 4.342 4.340 0.001 0.000 0.213 179 R C 1.189 177.055 176.300 -0.724 0.000 1.068 179 R CA 0.997 56.945 56.100 -0.254 0.000 1.004 179 R CB 0.106 30.352 30.300 -0.090 0.000 0.873 179 R HN 0.248 nan 8.270 nan 0.000 0.467 180 D N 0.249 120.374 120.400 -0.457 0.000 2.346 180 D HA -0.035 4.605 4.640 0.001 0.000 0.206 180 D C 1.770 177.816 176.300 -0.423 0.000 1.001 180 D CA 0.512 54.270 54.000 -0.402 0.000 0.871 180 D CB 0.168 40.837 40.800 -0.218 0.000 0.943 180 D HN 0.351 nan 8.370 nan 0.000 0.518 181 I N -1.280 119.049 120.570 -0.400 0.000 2.546 181 I HA -0.082 4.088 4.170 0.001 0.000 0.255 181 I C 1.514 177.345 176.117 -0.477 0.000 1.163 181 I CA 0.879 62.021 61.300 -0.262 0.000 1.457 181 I CB -0.477 37.479 38.000 -0.074 0.000 1.092 181 I HN -0.154 nan 8.210 nan 0.000 0.434 182 F N -0.636 118.893 119.950 -0.702 0.000 2.653 182 F HA 0.453 4.981 4.527 0.001 0.000 0.304 182 F C 1.311 176.749 175.800 -0.602 0.000 1.092 182 F CA -0.671 56.510 58.000 -1.366 0.000 1.279 182 F CB -0.924 37.139 39.000 -1.563 0.000 1.044 182 F HN -0.147 nan 8.300 nan 0.000 0.564 183 D N 1.420 121.493 120.400 -0.545 0.000 2.097 183 D HA -0.122 4.518 4.640 0.001 0.000 0.195 183 D C 2.405 178.694 176.300 -0.019 0.000 0.989 183 D CA 1.411 55.271 54.000 -0.234 0.000 0.827 183 D CB -0.146 40.511 40.800 -0.239 0.000 0.966 183 D HN 0.265 nan 8.370 nan 0.000 0.456 184 V N 0.453 120.367 119.914 -0.001 0.000 2.809 184 V HA -0.173 3.948 4.120 0.001 0.000 0.256 184 V C 1.896 178.145 176.094 0.259 0.000 1.080 184 V CA 0.557 62.925 62.300 0.114 0.000 1.102 184 V CB -0.470 31.407 31.823 0.089 0.000 0.705 184 V HN 0.239 nan 8.190 nan 0.000 0.475 185 W N 1.126 122.430 121.300 0.007 0.000 2.275 185 W HA -0.242 4.419 4.660 0.001 0.000 0.321 185 W C 2.513 179.123 176.519 0.152 0.000 1.269 185 W CA 1.645 58.943 57.345 -0.079 0.000 1.274 185 W CB -1.605 27.674 29.460 -0.303 0.000 1.141 185 W HN 0.338 nan 8.180 nan 0.000 0.493 186 G N -0.230 108.886 108.800 0.527 0.000 2.450 186 G HA2 -0.271 3.689 3.960 0.001 0.000 0.220 186 G HA3 -0.271 3.689 3.960 0.001 0.000 0.220 186 G C 1.301 176.393 174.900 0.321 0.000 1.130 186 G CA 1.170 46.587 45.100 0.530 0.000 0.760 186 G HN 0.239 nan 8.290 nan 0.000 0.557 187 N N 0.845 119.685 118.700 0.233 0.000 2.461 187 N HA 0.020 4.760 4.740 0.001 0.000 0.188 187 N C -0.004 175.583 175.510 0.128 0.000 1.134 187 N CA 0.166 53.305 53.050 0.148 0.000 0.878 187 N CB 0.274 38.827 38.487 0.109 0.000 0.972 187 N HN 0.362 nan 8.380 nan 0.000 0.456 188 D N 0.365 120.861 120.400 0.160 0.000 2.280 188 D HA 0.054 4.694 4.640 0.001 0.000 0.243 188 D C 0.809 177.180 176.300 0.119 0.000 1.129 188 D CA -0.030 54.039 54.000 0.117 0.000 0.848 188 D CB 1.471 42.323 40.800 0.086 0.000 1.107 188 D HN -0.082 nan 8.370 nan 0.000 0.471 189 S N 3.959 119.707 115.700 0.080 0.000 2.383 189 S HA -0.167 4.303 4.470 0.001 0.000 0.229 189 S C 1.433 176.067 174.600 0.057 0.000 1.030 189 S CA 1.160 59.399 58.200 0.065 0.000 1.002 189 S CB -0.008 63.232 63.200 0.067 0.000 0.829 189 S HN 0.541 nan 8.310 nan 0.000 0.467 190 N N -0.254 118.487 118.700 0.069 0.000 2.207 190 N HA -0.066 4.675 4.740 0.001 0.000 0.182 190 N C 1.569 177.099 175.510 0.034 0.000 1.020 190 N CA 1.295 54.377 53.050 0.052 0.000 0.858 190 N CB -0.630 37.888 38.487 0.053 0.000 0.991 190 N HN 0.602 nan 8.380 nan 0.000 0.427 191 Y N 2.384 122.633 120.300 -0.084 0.000 2.165 191 Y HA -0.176 4.374 4.550 0.001 0.000 0.286 191 Y C 2.297 178.106 175.900 -0.151 0.000 1.155 191 Y CA 1.593 59.615 58.100 -0.131 0.000 1.164 191 Y CB -0.648 37.707 38.460 -0.175 0.000 0.978 191 Y HN -0.057 nan 8.280 nan 0.000 0.513 192 T N 0.524 114.976 114.554 -0.170 0.000 2.821 192 T HA -0.147 4.203 4.350 0.001 0.000 0.267 192 T C 1.771 176.257 174.700 -0.356 0.000 1.046 192 T CA 1.702 63.611 62.100 -0.319 0.000 1.139 192 T CB -0.141 68.674 68.868 -0.088 0.000 0.871 192 T HN 0.316 nan 8.240 nan 0.000 0.454 193 K N 0.440 120.721 120.400 -0.198 0.000 2.148 193 K HA 0.091 4.411 4.320 0.001 0.000 0.204 193 K C 2.132 178.656 176.600 -0.127 0.000 1.050 193 K CA 0.875 57.085 56.287 -0.127 0.000 0.942 193 K CB -0.200 32.334 32.500 0.057 0.000 0.724 193 K HN 0.340 nan 8.250 nan 0.000 0.446 194 I N 0.452 120.937 120.570 -0.142 0.000 2.202 194 I HA -0.275 3.895 4.170 0.001 0.000 0.242 194 I C 2.188 178.155 176.117 -0.251 0.000 1.091 194 I CA 0.961 62.210 61.300 -0.085 0.000 1.368 194 I CB -0.326 37.647 38.000 -0.044 0.000 1.058 194 I HN -0.090 nan 8.210 nan 0.000 0.410 195 V N 1.255 120.885 119.914 -0.473 0.000 2.231 195 V HA -0.374 3.747 4.120 0.001 0.000 0.248 195 V C 2.775 178.630 176.094 -0.399 0.000 1.054 195 V CA 2.278 64.277 62.300 -0.502 0.000 1.015 195 V CB -1.152 30.166 31.823 -0.842 0.000 0.638 195 V HN 0.531 nan 8.190 nan 0.000 0.444 196 A N -0.142 122.348 122.820 -0.550 0.000 1.908 196 A HA -0.192 4.128 4.320 0.001 0.000 0.218 196 A C 2.422 179.613 177.584 -0.656 0.000 1.181 196 A CA 2.444 54.005 52.037 -0.793 0.000 0.627 196 A CB -0.923 17.217 19.000 -1.433 0.000 0.818 196 A HN 0.643 nan 8.150 nan 0.000 0.445 197 A N -0.745 121.904 122.820 -0.286 0.000 1.933 197 A HA -0.010 4.311 4.320 0.001 0.000 0.218 197 A C 2.208 179.734 177.584 -0.096 0.000 1.175 197 A CA 1.817 53.865 52.037 0.018 0.000 0.628 197 A CB -0.861 18.184 19.000 0.075 0.000 0.814 197 A HN 0.426 nan 8.150 nan 0.000 0.444 198 V N 0.054 119.888 119.914 -0.133 0.000 2.515 198 V HA -0.217 3.903 4.120 0.001 0.000 0.250 198 V C 2.216 178.446 176.094 0.226 0.000 1.058 198 V CA 2.388 64.703 62.300 0.025 0.000 1.064 198 V CB -0.673 31.165 31.823 0.024 0.000 0.675 198 V HN 0.641 nan 8.190 nan 0.000 0.461 199 D N -0.798 119.632 120.400 0.051 0.000 2.123 199 D HA -0.146 4.494 4.640 0.001 0.000 0.200 199 D C 2.171 178.561 176.300 0.150 0.000 0.976 199 D CA 1.133 55.215 54.000 0.136 0.000 0.831 199 D CB -0.076 40.806 40.800 0.137 0.000 0.974 199 D HN 0.268 nan 8.370 nan 0.000 0.469 200 M N -0.735 118.788 119.600 -0.128 0.000 2.117 200 M HA -0.128 4.352 4.480 0.001 0.000 0.262 200 M C 1.823 178.285 176.300 0.269 0.000 1.065 200 M CA 1.229 56.553 55.300 0.040 0.000 1.114 200 M CB -0.168 32.384 32.600 -0.080 0.000 1.361 200 M HN 0.140 nan 8.290 nan 0.000 0.408 201 F N 0.248 120.246 119.950 0.080 0.000 2.102 201 F HA -0.232 4.295 4.527 0.001 0.000 0.298 201 F C 1.386 177.180 175.800 -0.010 0.000 1.105 201 F CA 1.738 59.767 58.000 0.048 0.000 1.239 201 F CB -0.341 38.524 39.000 -0.225 0.000 0.991 201 F HN 0.048 nan 8.300 nan 0.000 0.474 202 F N -0.853 119.271 119.950 0.290 0.000 2.710 202 F HA 0.012 4.540 4.527 0.001 0.000 0.298 202 F C 2.238 178.063 175.800 0.041 0.000 1.137 202 F CA 1.041 59.135 58.000 0.157 0.000 1.444 202 F CB -0.971 38.175 39.000 0.243 0.000 1.111 202 F HN 0.123 nan 8.300 nan 0.000 0.580 203 H N -0.862 118.274 119.070 0.111 0.000 2.428 203 H HA -0.114 4.442 4.556 0.001 0.000 0.296 203 H C 2.171 177.388 175.328 -0.185 0.000 1.062 203 H CA 1.618 57.674 56.048 0.012 0.000 1.350 203 H CB 0.162 29.971 29.762 0.078 0.000 1.403 203 H HN 0.164 nan 8.280 nan 0.000 0.533 204 M N -0.315 119.077 119.600 -0.346 0.000 2.073 204 M HA 0.049 4.529 4.480 0.001 0.000 0.259 204 M C -0.057 175.763 176.300 -0.801 0.000 1.079 204 M CA 1.383 56.180 55.300 -0.838 0.000 1.131 204 M CB -0.037 31.659 32.600 -1.506 0.000 1.316 204 M HN 0.102 nan 8.290 nan 0.000 0.415 205 F N 1.464 121.138 119.950 -0.461 0.000 2.605 205 F HA 0.263 4.791 4.527 0.001 0.000 0.352 205 F C 1.043 176.811 175.800 -0.053 0.000 1.236 205 F CA -0.263 57.553 58.000 -0.307 0.000 1.267 205 F CB -0.701 38.007 39.000 -0.486 0.000 1.632 205 F HN 0.164 nan 8.300 nan 0.000 0.639 206 K N 0.451 120.862 120.400 0.020 0.000 2.148 206 K HA -0.076 4.244 4.320 0.001 0.000 0.204 206 K C 1.617 178.276 176.600 0.099 0.000 1.050 206 K CA 0.866 57.175 56.287 0.037 0.000 0.942 206 K CB 0.049 32.501 32.500 -0.081 0.000 0.724 206 K HN 0.212 nan 8.250 nan 0.000 0.446 207 K N 0.633 121.096 120.400 0.106 0.000 2.487 207 K HA 0.002 4.322 4.320 0.001 0.000 0.192 207 K C 0.437 177.114 176.600 0.129 0.000 1.027 207 K CA 0.199 56.538 56.287 0.088 0.000 1.054 207 K CB -0.169 32.362 32.500 0.052 0.000 0.824 207 K HN 0.312 nan 8.250 nan 0.000 0.510 208 H N 2.409 121.570 119.070 0.152 0.000 2.871 208 H HA -0.052 4.505 4.556 0.001 0.000 0.355 208 H C 1.093 176.486 175.328 0.108 0.000 1.092 208 H CA 0.857 57.019 56.048 0.190 0.000 1.420 208 H CB 1.021 31.034 29.762 0.418 0.000 1.400 208 H HN 0.266 nan 8.280 nan 0.000 0.604 209 E N 1.952 121.997 120.200 -0.259 0.000 2.204 209 E HA -0.108 4.242 4.350 0.001 0.000 0.195 209 E C 1.155 177.714 176.600 -0.070 0.000 0.990 209 E CA 1.017 57.332 56.400 -0.141 0.000 0.821 209 E CB -0.106 29.474 29.700 -0.199 0.000 0.750 209 E HN 0.319 nan 8.360 nan 0.000 0.477 210 C N 1.070 120.454 119.300 0.141 0.000 2.693 210 C HA 0.474 4.935 4.460 0.001 0.000 0.286 210 C C 2.169 176.690 174.990 -0.782 0.000 1.277 210 C CA -0.025 58.822 59.018 -0.285 0.000 1.705 210 C CB -0.970 26.786 27.740 0.026 0.000 1.879 210 C HN 0.564 nan 8.230 nan 0.000 0.607 211 A N 0.264 122.800 122.820 -0.473 0.000 2.225 211 A HA -0.116 4.205 4.320 0.001 0.000 0.215 211 A C 2.274 179.577 177.584 -0.467 0.000 1.164 211 A CA 1.681 53.360 52.037 -0.597 0.000 0.710 211 A CB -0.419 18.515 19.000 -0.110 0.000 0.780 211 A HN 0.506 nan 8.150 nan 0.000 0.473 212 S N -0.983 114.506 115.700 -0.350 0.000 2.419 212 S HA -0.109 4.361 4.470 0.001 0.000 0.233 212 S C 1.450 176.055 174.600 0.008 0.000 1.016 212 S CA 1.054 59.221 58.200 -0.054 0.000 0.974 212 S CB -0.599 62.590 63.200 -0.018 0.000 0.786 212 S HN 0.501 nan 8.310 nan 0.000 0.492 213 F N 2.077 121.930 119.950 -0.162 0.000 2.373 213 F HA 0.069 4.596 4.527 0.001 0.000 0.300 213 F C 2.320 178.080 175.800 -0.067 0.000 1.080 213 F CA 0.498 58.444 58.000 -0.091 0.000 1.417 213 F CB -0.611 38.300 39.000 -0.147 0.000 1.070 213 F HN 0.212 nan 8.300 nan 0.000 0.546 214 R N -1.122 119.357 120.500 -0.034 0.000 2.189 214 R HA -0.126 4.214 4.340 0.001 0.000 0.223 214 R C 0.131 176.415 176.300 -0.026 0.000 1.092 214 R CA 0.484 56.556 56.100 -0.046 0.000 0.989 214 R CB -0.515 29.690 30.300 -0.158 0.000 0.876 214 R HN 0.186 nan 8.270 nan 0.000 0.457 215 Y N 0.658 121.024 120.300 0.111 0.000 2.525 215 Y HA 0.071 4.622 4.550 0.001 0.000 0.337 215 Y C 1.397 177.373 175.900 0.127 0.000 1.248 215 Y CA 0.789 58.953 58.100 0.107 0.000 1.882 215 Y CB -0.123 38.390 38.460 0.088 0.000 1.811 215 Y HN 0.274 nan 8.280 nan 0.000 0.434 216 G N -0.218 108.725 108.800 0.239 0.000 3.006 216 G HA2 -0.231 3.730 3.960 0.001 0.000 0.195 216 G HA3 -0.231 3.730 3.960 0.001 0.000 0.195 216 G C 1.130 176.180 174.900 0.250 0.000 1.034 216 G CA 0.168 45.398 45.100 0.216 0.000 0.807 216 G HN 0.395 nan 8.290 nan 0.000 0.469 217 T N 1.062 115.741 114.554 0.208 0.000 3.054 217 T HA 0.226 4.576 4.350 0.001 0.000 0.259 217 T C 2.180 177.000 174.700 0.200 0.000 1.092 217 T CA 0.964 63.177 62.100 0.189 0.000 1.121 217 T CB 0.234 69.176 68.868 0.124 0.000 0.912 217 T HN 0.336 nan 8.240 nan 0.000 0.489 218 I N 2.454 123.126 120.570 0.169 0.000 2.423 218 I HA -0.168 4.002 4.170 0.001 0.000 0.254 218 I C 2.205 178.418 176.117 0.161 0.000 1.151 218 I CA 0.981 62.374 61.300 0.155 0.000 1.421 218 I CB 0.030 38.098 38.000 0.114 0.000 1.079 218 I HN 0.157 nan 8.210 nan 0.000 0.431 219 V N -1.711 118.308 119.914 0.175 0.000 3.141 219 V HA -0.111 4.009 4.120 0.001 0.000 0.265 219 V C 2.310 178.513 176.094 0.181 0.000 1.126 219 V CA 1.442 63.830 62.300 0.146 0.000 1.141 219 V CB -1.260 30.605 31.823 0.071 0.000 0.743 219 V HN 0.566 nan 8.190 nan 0.000 0.492 220 S N 0.272 116.131 115.700 0.265 0.000 2.453 220 S HA -0.063 4.407 4.470 0.001 0.000 0.231 220 S C 1.362 176.002 174.600 0.068 0.000 1.005 220 S CA 0.287 58.630 58.200 0.238 0.000 0.949 220 S CB -0.486 62.836 63.200 0.204 0.000 0.774 220 S HN 0.710 nan 8.310 nan 0.000 0.510 221 R N 0.383 120.861 120.500 -0.035 0.000 2.401 221 R HA 0.232 4.573 4.340 0.001 0.000 0.299 221 R C -0.710 175.420 176.300 -0.283 0.000 1.064 221 R CA -0.187 55.610 56.100 -0.505 0.000 1.000 221 R CB -0.403 29.649 30.300 -0.413 0.000 0.973 221 R HN 0.292 nan 8.270 nan 0.000 0.438 222 F N 0.781 120.581 119.950 -0.251 0.000 3.093 222 F HA -0.292 4.235 4.527 0.001 0.000 0.287 222 F C 0.366 176.146 175.800 -0.032 0.000 0.882 222 F CA 1.036 58.970 58.000 -0.110 0.000 1.063 222 F CB -1.398 37.563 39.000 -0.065 0.000 1.097 222 F HN 0.588 nan 8.300 nan 0.000 0.604 223 K N 1.890 122.324 120.400 0.057 0.000 2.402 223 K HA 0.109 4.429 4.320 0.001 0.000 0.285 223 K C 0.500 177.110 176.600 0.016 0.000 1.054 223 K CA 0.416 56.731 56.287 0.047 0.000 1.001 223 K CB 0.170 32.690 32.500 0.034 0.000 0.946 223 K HN 0.281 nan 8.250 nan 0.000 0.473 224 D N 2.802 123.205 120.400 0.005 0.000 2.716 224 D HA -0.169 4.472 4.640 0.001 0.000 0.239 224 D C -0.550 175.868 176.300 0.197 0.000 1.125 224 D CA 0.685 54.667 54.000 -0.031 0.000 0.681 224 D CB -1.721 38.810 40.800 -0.448 0.000 1.070 224 D HN 0.518 nan 8.370 nan 0.000 0.432 225 C N -0.298 119.156 119.300 0.257 0.000 3.245 225 C HA 0.528 4.989 4.460 0.001 0.000 0.254 225 C C 2.195 177.345 174.990 0.266 0.000 1.931 225 C CA -0.008 59.205 59.018 0.325 0.000 1.726 225 C CB -0.119 27.823 27.740 0.338 0.000 3.348 225 C HN 0.603 nan 8.230 nan 0.000 0.458 226 A N 1.213 124.194 122.820 0.267 0.000 1.978 226 A HA 0.005 4.326 4.320 0.001 0.000 0.220 226 A C 2.343 180.089 177.584 0.270 0.000 1.170 226 A CA 2.176 54.349 52.037 0.226 0.000 0.636 226 A CB -0.498 18.636 19.000 0.223 0.000 0.810 226 A HN 0.697 nan 8.150 nan 0.000 0.448 227 A N -0.231 122.798 122.820 0.348 0.000 1.940 227 A HA -0.088 4.233 4.320 0.001 0.000 0.219 227 A C 2.140 180.029 177.584 0.508 0.000 1.176 227 A CA 1.593 53.914 52.037 0.473 0.000 0.631 227 A CB -0.567 18.709 19.000 0.460 0.000 0.814 227 A HN 0.509 nan 8.150 nan 0.000 0.446 228 L N -1.068 120.363 121.223 0.346 0.000 2.056 228 L HA -0.141 4.200 4.340 0.001 0.000 0.207 228 L C 3.072 180.061 176.870 0.197 0.000 1.078 228 L CA 0.995 56.002 54.840 0.277 0.000 0.749 228 L CB -0.554 41.547 42.059 0.071 0.000 0.901 228 L HN 0.413 nan 8.230 nan 0.000 0.433 229 A N 0.288 123.156 122.820 0.080 0.000 1.930 229 A HA -0.198 4.123 4.320 0.001 0.000 0.217 229 A C 2.447 180.112 177.584 0.134 0.000 1.175 229 A CA 2.137 54.186 52.037 0.020 0.000 0.627 229 A CB -0.949 18.034 19.000 -0.029 0.000 0.815 229 A HN 0.520 nan 8.150 nan 0.000 0.443 230 T N -3.491 111.194 114.554 0.217 0.000 2.951 230 T HA -0.110 4.240 4.350 0.001 0.000 0.268 230 T C 1.663 176.566 174.700 0.338 0.000 1.073 230 T CA 1.320 63.545 62.100 0.208 0.000 1.134 230 T CB -0.414 68.527 68.868 0.122 0.000 0.884 230 T HN 0.290 nan 8.240 nan 0.000 0.479 231 F N 2.908 123.069 119.950 0.352 0.000 2.146 231 F HA 0.260 4.787 4.527 0.000 0.000 0.298 231 F C 2.340 178.274 175.800 0.223 0.000 1.096 231 F CA 0.536 58.803 58.000 0.444 0.000 1.275 231 F CB -1.037 38.227 39.000 0.439 0.000 1.008 231 F HN 0.236 nan 8.300 nan 0.000 0.480 232 G N -1.073 107.731 108.800 0.007 0.000 2.433 232 G HA2 -0.356 3.604 3.960 0.001 0.000 0.216 232 G HA3 -0.356 3.604 3.960 0.001 0.000 0.216 232 G C 1.561 176.431 174.900 -0.050 0.000 1.186 232 G CA 1.104 46.120 45.100 -0.139 0.000 0.779 232 G HN 0.519 nan 8.290 nan 0.000 0.543 233 H N 0.059 119.099 119.070 -0.050 0.000 2.390 233 H HA -0.065 4.491 4.556 0.000 0.000 0.298 233 H C 2.280 177.560 175.328 -0.080 0.000 1.106 233 H CA 1.684 57.696 56.048 -0.060 0.000 1.297 233 H CB -0.192 29.542 29.762 -0.047 0.000 1.375 233 H HN 0.257 nan 8.280 nan 0.000 0.509 234 L N -0.562 120.623 121.223 -0.063 0.000 2.156 234 L HA -0.085 4.256 4.340 0.001 0.000 0.208 234 L C 2.271 179.055 176.870 -0.142 0.000 1.095 234 L CA 1.362 56.121 54.840 -0.135 0.000 0.770 234 L CB -0.805 41.262 42.059 0.014 0.000 0.914 234 L HN 0.459 nan 8.230 nan 0.000 0.439 235 C N -0.244 118.991 119.300 -0.110 0.000 2.453 235 C HA -0.132 4.329 4.460 0.001 0.000 0.277 235 C C 2.623 177.526 174.990 -0.146 0.000 1.262 235 C CA 0.983 59.930 59.018 -0.118 0.000 1.718 235 C CB -0.814 26.809 27.740 -0.195 0.000 2.031 235 C HN 0.509 nan 8.230 nan 0.000 0.480 236 K N 0.439 120.734 120.400 -0.175 0.000 2.097 236 K HA -0.080 4.241 4.320 0.001 0.000 0.206 236 K C 1.905 178.375 176.600 -0.217 0.000 1.049 236 K CA 1.027 57.211 56.287 -0.171 0.000 0.933 236 K CB -0.220 32.188 32.500 -0.153 0.000 0.717 236 K HN 0.305 nan 8.250 nan 0.000 0.442 237 I N 1.726 122.104 120.570 -0.320 0.000 2.394 237 I HA -0.177 3.993 4.170 0.001 0.000 0.251 237 I C 2.070 178.014 176.117 -0.287 0.000 1.136 237 I CA 1.744 62.836 61.300 -0.347 0.000 1.425 237 I CB -0.787 36.914 38.000 -0.499 0.000 1.079 237 I HN 0.336 nan 8.210 nan 0.000 0.425 238 T N -2.683 111.706 114.554 -0.275 0.000 3.051 238 T HA 0.171 4.522 4.350 0.001 0.000 0.255 238 T C 1.560 176.155 174.700 -0.174 0.000 1.085 238 T CA 0.592 62.529 62.100 -0.272 0.000 1.109 238 T CB -0.083 68.604 68.868 -0.300 0.000 0.921 238 T HN 0.434 nan 8.240 nan 0.000 0.488 239 G N 1.662 110.379 108.800 -0.138 0.000 2.198 239 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 239 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 239 G C -0.086 174.781 174.900 -0.056 0.000 1.025 239 G CA 0.570 45.615 45.100 -0.093 0.000 0.769 239 G HN 0.592 nan 8.290 nan 0.000 0.507 240 M N 0.689 120.266 119.600 -0.038 0.000 2.598 240 M HA 0.538 5.019 4.480 0.001 0.000 0.317 240 M C 1.069 177.386 176.300 0.028 0.000 1.201 240 M CA -0.399 54.913 55.300 0.022 0.000 0.971 240 M CB 1.871 34.520 32.600 0.082 0.000 1.657 240 M HN 0.430 nan 8.290 nan 0.000 0.470 241 S N -0.509 115.223 115.700 0.053 0.000 2.614 241 S HA 0.117 4.588 4.470 0.001 0.000 0.265 241 S C 1.272 175.922 174.600 0.083 0.000 1.303 241 S CA -0.007 58.220 58.200 0.045 0.000 1.000 241 S CB 0.876 64.106 63.200 0.050 0.000 0.935 241 S HN 0.904 nan 8.310 nan 0.000 0.551 242 T N -0.242 114.346 114.554 0.057 0.000 2.699 242 T HA -0.233 4.118 4.350 0.001 0.000 0.268 242 T C 1.243 176.095 174.700 0.253 0.000 1.036 242 T CA 1.908 64.087 62.100 0.132 0.000 1.147 242 T CB -0.960 67.972 68.868 0.107 0.000 0.862 242 T HN 0.731 nan 8.240 nan 0.000 0.446 243 E N 1.259 121.562 120.200 0.171 0.000 2.152 243 E HA -0.010 4.341 4.350 0.001 0.000 0.192 243 E C 2.116 178.816 176.600 0.167 0.000 0.983 243 E CA 1.182 57.675 56.400 0.154 0.000 0.818 243 E CB -0.264 29.498 29.700 0.103 0.000 0.758 243 E HN 0.552 nan 8.360 nan 0.000 0.467 244 D N -0.443 120.065 120.400 0.179 0.000 2.149 244 D HA -0.072 4.568 4.640 0.001 0.000 0.201 244 D C 1.815 178.309 176.300 0.323 0.000 0.972 244 D CA 0.608 54.739 54.000 0.219 0.000 0.835 244 D CB 0.011 40.930 40.800 0.197 0.000 0.966 244 D HN 0.020 nan 8.370 nan 0.000 0.476 245 V N 0.644 120.764 119.914 0.342 0.000 2.548 245 V HA -0.170 3.950 4.120 0.001 0.000 0.249 245 V C 2.326 178.686 176.094 0.445 0.000 1.055 245 V CA 1.613 64.183 62.300 0.450 0.000 1.065 245 V CB -0.744 31.383 31.823 0.507 0.000 0.681 245 V HN 0.202 nan 8.190 nan 0.000 0.462 246 T N 0.589 115.351 114.554 0.346 0.000 2.788 246 T HA -0.187 4.163 4.350 0.001 0.000 0.268 246 T C 1.999 176.763 174.700 0.107 0.000 1.044 246 T CA 2.086 64.307 62.100 0.203 0.000 1.139 246 T CB -0.487 68.465 68.868 0.140 0.000 0.867 246 T HN 0.763 nan 8.240 nan 0.000 0.454 247 T N -1.866 112.749 114.554 0.101 0.000 3.051 247 T HA -0.086 4.265 4.350 0.001 0.000 0.269 247 T C 1.315 175.941 174.700 -0.123 0.000 1.127 247 T CA 0.396 62.483 62.100 -0.022 0.000 1.107 247 T CB -0.575 68.266 68.868 -0.045 0.000 0.898 247 T HN 0.525 nan 8.240 nan 0.000 0.517 248 W N 1.237 122.470 121.300 -0.112 0.000 3.353 248 W HA 0.495 5.156 4.660 0.001 0.000 0.304 248 W C 0.061 176.515 176.519 -0.109 0.000 1.273 248 W CA -1.067 56.137 57.345 -0.235 0.000 1.773 248 W CB -0.106 28.858 29.460 -0.825 0.000 1.095 248 W HN 0.186 nan 8.180 nan 0.000 0.676 249 I N 1.817 122.359 120.570 -0.047 0.000 2.452 249 I HA -0.047 4.123 4.170 0.001 0.000 0.287 249 I C 0.784 176.751 176.117 -0.251 0.000 1.079 249 I CA 0.484 61.554 61.300 -0.383 0.000 1.387 249 I CB 0.728 38.492 38.000 -0.392 0.000 1.404 249 I HN -0.087 nan 8.210 nan 0.000 0.522 250 L N 6.036 127.106 121.223 -0.255 0.000 2.858 250 L HA 0.297 4.638 4.340 0.001 0.000 0.251 250 L C 0.032 176.835 176.870 -0.113 0.000 1.149 250 L CA -0.016 54.751 54.840 -0.123 0.000 0.955 250 L CB -0.233 41.818 42.059 -0.014 0.000 1.289 250 L HN 0.576 nan 8.230 nan 0.000 0.542 251 N N 0.483 119.072 118.700 -0.185 0.000 2.321 251 N HA 0.213 4.954 4.740 0.001 0.000 0.299 251 N C 0.381 175.813 175.510 -0.130 0.000 1.048 251 N CA -0.506 52.469 53.050 -0.126 0.000 0.836 251 N CB 2.545 40.964 38.487 -0.113 0.000 1.269 251 N HN -0.083 nan 8.380 nan 0.000 0.486 252 R N 1.483 121.932 120.500 -0.086 0.000 2.096 252 R HA -0.086 4.254 4.340 0.001 0.000 0.235 252 R C 1.467 177.719 176.300 -0.080 0.000 1.127 252 R CA 1.603 57.656 56.100 -0.078 0.000 0.968 252 R CB -0.089 30.179 30.300 -0.054 0.000 0.861 252 R HN 0.600 nan 8.270 nan 0.000 0.440 253 E N -0.172 119.984 120.200 -0.075 0.000 2.274 253 E HA -0.068 4.283 4.350 0.001 0.000 0.194 253 E C 1.682 178.241 176.600 -0.068 0.000 0.996 253 E CA 1.071 57.432 56.400 -0.065 0.000 0.840 253 E CB 0.256 29.920 29.700 -0.059 0.000 0.772 253 E HN 0.266 nan 8.360 nan 0.000 0.491 254 V N 0.931 120.788 119.914 -0.096 0.000 2.453 254 V HA -0.178 3.942 4.120 0.001 0.000 0.247 254 V C 2.512 178.514 176.094 -0.154 0.000 1.048 254 V CA 1.488 63.724 62.300 -0.107 0.000 1.049 254 V CB -0.752 30.933 31.823 -0.231 0.000 0.672 254 V HN 0.232 nan 8.190 nan 0.000 0.457 255 A N 0.159 122.883 122.820 -0.161 0.000 1.883 255 A HA -0.269 4.051 4.320 0.001 0.000 0.217 255 A C 2.026 179.538 177.584 -0.119 0.000 1.186 255 A CA 2.063 54.011 52.037 -0.148 0.000 0.624 255 A CB -0.668 18.258 19.000 -0.122 0.000 0.822 255 A HN 0.522 nan 8.150 nan 0.000 0.444 256 D N -0.302 120.044 120.400 -0.091 0.000 2.123 256 D HA -0.160 4.480 4.640 0.001 0.000 0.196 256 D C 1.885 178.142 176.300 -0.073 0.000 0.992 256 D CA 1.650 55.609 54.000 -0.068 0.000 0.833 256 D CB -0.358 40.410 40.800 -0.052 0.000 0.954 256 D HN 0.677 nan 8.370 nan 0.000 0.455 257 E N -0.348 119.799 120.200 -0.087 0.000 2.150 257 E HA -0.137 4.213 4.350 0.001 0.000 0.193 257 E C 1.902 178.399 176.600 -0.172 0.000 0.985 257 E CA 0.498 56.842 56.400 -0.094 0.000 0.814 257 E CB -0.015 29.658 29.700 -0.045 0.000 0.752 257 E HN 0.080 nan 8.360 nan 0.000 0.466 258 M N 0.372 119.824 119.600 -0.247 0.000 2.132 258 M HA -0.109 4.371 4.480 0.001 0.000 0.263 258 M C 2.031 178.228 176.300 -0.172 0.000 1.065 258 M CA 1.256 56.362 55.300 -0.324 0.000 1.122 258 M CB -0.069 32.311 32.600 -0.366 0.000 1.365 258 M HN -0.057 nan 8.290 nan 0.000 0.411 259 V N 0.140 119.988 119.914 -0.110 0.000 2.343 259 V HA -0.309 3.812 4.120 0.001 0.000 0.247 259 V C 2.408 178.501 176.094 -0.002 0.000 1.051 259 V CA 2.258 64.528 62.300 -0.050 0.000 1.036 259 V CB -1.015 30.782 31.823 -0.043 0.000 0.654 259 V HN 0.644 nan 8.190 nan 0.000 0.451 260 Q N -0.680 119.122 119.800 0.003 0.000 2.084 260 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 260 Q C 2.218 178.287 176.000 0.115 0.000 0.978 260 Q CA 1.939 57.787 55.803 0.075 0.000 0.844 260 Q CB -0.106 28.641 28.738 0.015 0.000 0.898 260 Q HN 0.588 nan 8.270 nan 0.000 0.426 261 M N -0.829 118.798 119.600 0.045 0.000 2.288 261 M HA -0.038 4.443 4.480 0.001 0.000 0.266 261 M C 0.987 177.455 176.300 0.280 0.000 1.072 261 M CA 0.698 56.093 55.300 0.158 0.000 1.132 261 M CB 0.324 32.960 32.600 0.060 0.000 1.386 261 M HN 0.229 nan 8.290 nan 0.000 0.432 262 M N 0.438 120.116 119.600 0.131 0.000 2.549 262 M HA 0.248 4.729 4.480 0.001 0.000 0.273 262 M C -0.274 176.092 176.300 0.110 0.000 1.213 262 M CA -0.320 55.055 55.300 0.125 0.000 0.976 262 M CB -0.953 31.673 32.600 0.044 0.000 1.457 262 M HN 0.125 nan 8.290 nan 0.000 0.485 263 L N 3.438 124.732 121.223 0.119 0.000 2.513 263 L HA 0.140 4.480 4.340 0.001 0.000 0.272 263 L C -1.987 174.910 176.870 0.044 0.000 1.187 263 L CA -0.698 54.146 54.840 0.007 0.000 0.895 263 L CB 0.134 42.069 42.059 -0.206 0.000 1.147 263 L HN 0.054 nan 8.230 nan 0.000 0.483 264 P HA 0.291 nan 4.420 nan 0.000 0.272 264 P C 0.331 177.670 177.300 0.063 0.000 1.230 264 P CA 0.345 63.474 63.100 0.047 0.000 0.788 264 P CB 0.683 32.398 31.700 0.025 0.000 0.949 265 G N 0.497 109.351 108.800 0.089 0.000 2.136 265 G HA2 -0.208 3.752 3.960 0.001 0.000 0.242 265 G HA3 -0.208 3.752 3.960 0.001 0.000 0.242 265 G C 0.600 175.655 174.900 0.257 0.000 0.989 265 G CA -0.180 44.993 45.100 0.122 0.000 0.682 265 G HN 0.502 nan 8.290 nan 0.000 0.522 266 Q N -0.158 119.813 119.800 0.285 0.000 2.247 266 Q HA 0.252 4.593 4.340 0.001 0.000 0.211 266 Q C 0.975 177.197 176.000 0.370 0.000 0.861 266 Q CA 0.542 56.650 55.803 0.509 0.000 0.949 266 Q CB 0.215 29.270 28.738 0.529 0.000 1.115 266 Q HN 0.822 nan 8.270 nan 0.000 0.507 267 E N 0.517 120.763 120.200 0.078 0.000 2.539 267 E HA -0.226 4.124 4.350 0.001 0.000 0.253 267 E C 0.804 177.433 176.600 0.050 0.000 1.145 267 E CA 0.588 56.948 56.400 -0.068 0.000 0.738 267 E CB -1.843 27.604 29.700 -0.422 0.000 1.308 267 E HN 0.572 nan 8.360 nan 0.000 0.409 268 I N -2.008 118.623 120.570 0.101 0.000 3.001 268 I HA -0.125 4.046 4.170 0.001 0.000 0.268 268 I C 1.664 177.830 176.117 0.082 0.000 1.267 268 I CA 1.443 62.792 61.300 0.081 0.000 1.472 268 I CB -0.111 37.901 38.000 0.021 0.000 1.089 268 I HN 0.048 nan 8.210 nan 0.000 0.468 269 D N 2.183 122.623 120.400 0.066 0.000 2.355 269 D HA -0.028 4.612 4.640 0.001 0.000 0.206 269 D C 0.806 177.134 176.300 0.045 0.000 1.010 269 D CA -0.054 53.979 54.000 0.056 0.000 0.875 269 D CB 0.051 40.879 40.800 0.048 0.000 0.966 269 D HN 0.579 nan 8.370 nan 0.000 0.512 270 K N 0.141 120.560 120.400 0.032 0.000 2.117 270 K HA 0.568 4.888 4.320 0.001 0.000 0.240 270 K C 0.917 177.545 176.600 0.046 0.000 1.031 270 K CA -0.360 55.938 56.287 0.019 0.000 0.909 270 K CB 1.364 33.854 32.500 -0.016 0.000 1.097 270 K HN -0.170 nan 8.250 nan 0.000 0.492 271 A N 0.688 123.528 122.820 0.034 0.000 1.903 271 A HA -0.003 4.318 4.320 0.001 0.000 0.213 271 A C 0.048 177.690 177.584 0.096 0.000 1.185 271 A CA 0.987 53.061 52.037 0.062 0.000 0.628 271 A CB -0.216 18.783 19.000 -0.002 0.000 0.830 271 A HN 0.810 nan 8.150 nan 0.000 0.446 272 D N 0.021 120.460 120.400 0.066 0.000 2.443 272 D HA 0.340 4.980 4.640 0.001 0.000 0.281 272 D C -0.842 175.629 176.300 0.284 0.000 1.210 272 D CA 0.128 54.223 54.000 0.158 0.000 0.875 272 D CB 1.035 41.777 40.800 -0.096 0.000 1.125 272 D HN 0.178 nan 8.370 nan 0.000 0.503 273 S N 0.147 115.939 115.700 0.152 0.000 2.766 273 S HA 0.340 4.811 4.470 0.001 0.000 0.307 273 S C 0.495 175.197 174.600 0.170 0.000 1.121 273 S CA -0.382 57.871 58.200 0.087 0.000 0.980 273 S CB 1.097 64.324 63.200 0.045 0.000 1.159 273 S HN 0.202 nan 8.310 nan 0.000 0.546 274 Y N 1.365 121.865 120.300 0.333 0.000 2.475 274 Y HA 0.017 4.567 4.550 0.001 0.000 0.289 274 Y C 2.260 178.457 175.900 0.495 0.000 1.121 274 Y CA 1.186 59.558 58.100 0.453 0.000 1.257 274 Y CB -0.485 38.227 38.460 0.420 0.000 1.026 274 Y HN 0.743 nan 8.280 nan 0.000 0.555 275 M N 0.535 120.483 119.600 0.579 0.000 2.149 275 M HA -0.015 4.466 4.480 0.001 0.000 0.261 275 M C -1.332 175.045 176.300 0.128 0.000 1.064 275 M CA 1.830 57.377 55.300 0.411 0.000 1.102 275 M CB -2.074 30.788 32.600 0.436 0.000 1.369 275 M HN -0.171 nan 8.290 nan 0.000 0.408 276 P HA -0.100 nan 4.420 nan 0.000 0.228 276 P C -0.138 176.750 177.300 -0.687 0.000 1.151 276 P CA 1.307 63.963 63.100 -0.740 0.000 0.770 276 P CB -0.327 30.450 31.700 -1.537 0.000 0.786 277 Y N -1.384 118.923 120.300 0.011 0.000 2.736 277 Y HA 0.219 4.770 4.550 0.001 0.000 0.293 277 Y C 1.508 177.468 175.900 0.100 0.000 1.062 277 Y CA -0.747 57.351 58.100 -0.003 0.000 1.247 277 Y CB -0.787 37.631 38.460 -0.070 0.000 1.200 277 Y HN -0.171 nan 8.280 nan 0.000 0.552 278 L N -2.461 118.877 121.223 0.192 0.000 2.201 278 L HA -0.083 4.257 4.340 0.001 0.000 0.212 278 L C 1.595 178.490 176.870 0.041 0.000 1.105 278 L CA 1.479 56.403 54.840 0.140 0.000 0.775 278 L CB -0.572 41.577 42.059 0.150 0.000 0.913 278 L HN 0.131 nan 8.230 nan 0.000 0.440 279 I N 0.605 121.187 120.570 0.020 0.000 2.277 279 I HA -0.151 4.019 4.170 0.001 0.000 0.243 279 I C 2.129 178.221 176.117 -0.041 0.000 1.094 279 I CA 1.237 62.517 61.300 -0.033 0.000 1.393 279 I CB -1.080 36.882 38.000 -0.064 0.000 1.078 279 I HN 0.364 nan 8.210 nan 0.000 0.417 280 D N 0.497 120.863 120.400 -0.057 0.000 2.144 280 D HA -0.146 4.494 4.640 0.001 0.000 0.200 280 D C 1.950 178.137 176.300 -0.188 0.000 0.978 280 D CA 1.196 55.105 54.000 -0.152 0.000 0.833 280 D CB -0.088 40.562 40.800 -0.251 0.000 0.961 280 D HN 0.227 nan 8.370 nan 0.000 0.470 281 F N 0.390 120.308 119.950 -0.053 0.000 2.780 281 F HA 0.184 4.712 4.527 0.001 0.000 0.299 281 F C 1.867 177.523 175.800 -0.239 0.000 1.146 281 F CA 0.373 58.292 58.000 -0.135 0.000 1.428 281 F CB -0.259 38.660 39.000 -0.136 0.000 1.115 281 F HN -0.016 nan 8.300 nan 0.000 0.583 282 G N 0.569 109.338 108.800 -0.052 0.000 2.176 282 G HA2 -0.304 3.657 3.960 0.001 0.000 0.252 282 G HA3 -0.304 3.657 3.960 0.001 0.000 0.252 282 G C 1.003 175.700 174.900 -0.338 0.000 1.024 282 G CA 0.498 45.520 45.100 -0.131 0.000 0.755 282 G HN 0.448 nan 8.290 nan 0.000 0.507 283 L N -0.474 120.478 121.223 -0.452 0.000 2.395 283 L HA 0.344 4.684 4.340 0.001 0.000 0.218 283 L C 1.371 178.068 176.870 -0.288 0.000 1.130 283 L CA 1.171 55.552 54.840 -0.766 0.000 0.826 283 L CB 0.140 41.815 42.059 -0.639 0.000 0.941 283 L HN 0.385 nan 8.230 nan 0.000 0.451 284 S N -1.862 113.752 115.700 -0.143 0.000 2.543 284 S HA 0.350 4.821 4.470 0.001 0.000 0.271 284 S C 0.487 175.061 174.600 -0.044 0.000 1.148 284 S CA -0.590 57.577 58.200 -0.054 0.000 0.914 284 S CB 1.845 65.031 63.200 -0.022 0.000 1.096 284 S HN 0.028 nan 8.310 nan 0.000 0.471 285 S N 2.977 118.664 115.700 -0.022 0.000 2.362 285 S HA 0.149 4.619 4.470 0.001 0.000 0.221 285 S C 0.411 175.001 174.600 -0.018 0.000 1.032 285 S CA 0.799 58.989 58.200 -0.016 0.000 0.973 285 S CB -0.194 63.010 63.200 0.006 0.000 0.849 285 S HN 0.623 nan 8.310 nan 0.000 0.465 286 K N 1.928 122.332 120.400 0.007 0.000 2.425 286 K HA 0.369 4.689 4.320 0.001 0.000 0.259 286 K C -0.782 175.837 176.600 0.031 0.000 0.978 286 K CA -0.083 56.243 56.287 0.065 0.000 0.883 286 K CB 1.490 34.049 32.500 0.098 0.000 1.110 286 K HN 0.029 nan 8.250 nan 0.000 0.436 287 S N 4.789 120.534 115.700 0.076 0.000 2.510 287 S HA 0.211 4.681 4.470 0.001 0.000 0.279 287 S C -1.755 172.840 174.600 -0.009 0.000 1.284 287 S CA -1.352 56.886 58.200 0.063 0.000 1.059 287 S CB 0.598 63.876 63.200 0.130 0.000 0.901 287 S HN 0.482 nan 8.310 nan 0.000 0.491 288 P HA 0.049 nan 4.420 nan 0.000 0.234 288 P C -0.391 176.580 177.300 -0.548 0.000 1.167 288 P CA 0.859 63.570 63.100 -0.650 0.000 0.763 288 P CB -0.031 30.891 31.700 -1.297 0.000 0.835 289 Y N -4.395 115.979 120.300 0.124 0.000 2.531 289 Y HA 0.270 4.820 4.550 0.001 0.000 0.249 289 Y C 0.762 176.822 175.900 0.266 0.000 1.168 289 Y CA -1.280 56.928 58.100 0.181 0.000 1.226 289 Y CB -0.543 38.031 38.460 0.190 0.000 1.177 289 Y HN -0.088 nan 8.280 nan 0.000 0.527 290 W N 2.886 124.259 121.300 0.121 0.000 2.253 290 W HA 0.178 4.838 4.660 0.001 0.000 0.322 290 W C 1.692 178.248 176.519 0.063 0.000 1.342 290 W CA -0.260 57.136 57.345 0.085 0.000 1.218 290 W CB 1.160 30.642 29.460 0.036 0.000 1.205 290 W HN 0.146 nan 8.180 nan 0.000 0.551 291 S N 2.878 118.707 115.700 0.214 0.000 2.469 291 S HA -0.220 4.251 4.470 0.001 0.000 0.238 291 S C 1.443 175.843 174.600 -0.333 0.000 0.998 291 S CA 1.399 59.560 58.200 -0.065 0.000 0.957 291 S CB -0.786 62.292 63.200 -0.203 0.000 0.764 291 S HN 0.828 nan 8.310 nan 0.000 0.514 292 V N -2.101 117.363 119.914 -0.750 0.000 3.406 292 V HA 0.353 4.473 4.120 0.001 0.000 0.263 292 V C 1.639 177.411 176.094 -0.537 0.000 1.172 292 V CA 0.618 62.465 62.300 -0.756 0.000 1.140 292 V CB -0.414 30.746 31.823 -1.105 0.000 0.784 292 V HN 0.151 nan 8.190 nan 0.000 0.467 293 K N 1.573 121.727 120.400 -0.410 0.000 2.374 293 K HA 0.268 4.588 4.320 0.001 0.000 0.196 293 K C 0.018 176.564 176.600 -0.089 0.000 1.023 293 K CA 0.321 56.491 56.287 -0.195 0.000 1.103 293 K CB -0.196 32.242 32.500 -0.104 0.000 0.848 293 K HN 0.706 nan 8.250 nan 0.000 0.528 294 N N 0.641 119.315 118.700 -0.043 0.000 2.723 294 N HA 0.121 4.861 4.740 0.001 0.000 0.290 294 N C -2.340 173.249 175.510 0.132 0.000 1.882 294 N CA -1.108 51.984 53.050 0.071 0.000 0.851 294 N CB 1.441 40.026 38.487 0.163 0.000 1.234 294 N HN -0.138 nan 8.380 nan 0.000 0.491 295 P HA -0.060 nan 4.420 nan 0.000 0.217 295 P C 1.348 178.743 177.300 0.158 0.000 1.154 295 P CA 0.756 63.894 63.100 0.064 0.000 0.841 295 P CB 0.326 31.997 31.700 -0.049 0.000 0.788 296 A N -0.514 122.372 122.820 0.111 0.000 1.908 296 A HA -0.220 4.100 4.320 0.001 0.000 0.218 296 A C 2.153 179.931 177.584 0.322 0.000 1.181 296 A CA 1.635 53.756 52.037 0.140 0.000 0.627 296 A CB -1.922 17.110 19.000 0.053 0.000 0.818 296 A HN 0.160 nan 8.150 nan 0.000 0.445 297 F N 0.151 120.215 119.950 0.190 0.000 2.146 297 F HA -0.144 4.383 4.527 0.001 0.000 0.298 297 F C 2.153 178.174 175.800 0.368 0.000 1.096 297 F CA 2.109 60.287 58.000 0.296 0.000 1.275 297 F CB -0.687 38.429 39.000 0.193 0.000 1.008 297 F HN 0.503 nan 8.300 nan 0.000 0.480 298 H N -0.914 118.221 119.070 0.108 0.000 2.387 298 H HA -0.242 4.315 4.556 0.001 0.000 0.299 298 H C 2.026 177.366 175.328 0.020 0.000 1.099 298 H CA 2.407 58.451 56.048 -0.006 0.000 1.315 298 H CB -0.727 29.088 29.762 0.088 0.000 1.380 298 H HN 0.366 nan 8.280 nan 0.000 0.513 299 F N -0.891 119.025 119.950 -0.057 0.000 2.149 299 F HA -0.064 4.463 4.527 0.000 0.000 0.294 299 F C 2.160 177.936 175.800 -0.040 0.000 1.095 299 F CA 1.383 59.329 58.000 -0.091 0.000 1.276 299 F CB -0.655 38.340 39.000 -0.008 0.000 1.023 299 F HN 0.308 nan 8.300 nan 0.000 0.480 300 W N 1.299 122.605 121.300 0.010 0.000 2.355 300 W HA -0.006 4.655 4.660 0.001 0.000 0.309 300 W C 2.354 178.771 176.519 -0.169 0.000 1.206 300 W CA 2.353 59.684 57.345 -0.024 0.000 1.284 300 W CB -1.013 28.524 29.460 0.127 0.000 1.145 300 W HN 0.079 nan 8.180 nan 0.000 0.502 301 G N -0.231 108.376 108.800 -0.321 0.000 2.433 301 G HA2 -0.274 3.686 3.960 0.001 0.000 0.216 301 G HA3 -0.274 3.686 3.960 0.001 0.000 0.216 301 G C 1.422 176.038 174.900 -0.473 0.000 1.186 301 G CA 1.112 45.864 45.100 -0.580 0.000 0.779 301 G HN 0.306 nan 8.290 nan 0.000 0.543 302 Q N -0.421 119.116 119.800 -0.438 0.000 2.245 302 Q HA 0.067 4.407 4.340 0.001 0.000 0.201 302 Q C 2.537 178.326 176.000 -0.351 0.000 0.955 302 Q CA 0.516 56.105 55.803 -0.357 0.000 0.870 302 Q CB -0.201 28.290 28.738 -0.413 0.000 0.945 302 Q HN 0.465 nan 8.270 nan 0.000 0.461 303 L N 0.766 121.714 121.223 -0.459 0.000 2.027 303 L HA -0.121 4.219 4.340 0.001 0.000 0.206 303 L C 2.072 178.754 176.870 -0.313 0.000 1.074 303 L CA 1.916 56.513 54.840 -0.404 0.000 0.745 303 L CB -0.867 40.845 42.059 -0.577 0.000 0.898 303 L HN 0.067 nan 8.230 nan 0.000 0.433 304 T N 0.078 114.376 114.554 -0.428 0.000 2.720 304 T HA -0.178 4.173 4.350 0.001 0.000 0.268 304 T C 1.926 176.392 174.700 -0.391 0.000 1.037 304 T CA 1.373 63.199 62.100 -0.457 0.000 1.144 304 T CB -0.694 67.747 68.868 -0.713 0.000 0.864 304 T HN 0.522 nan 8.240 nan 0.000 0.444 305 A N 1.400 124.012 122.820 -0.346 0.000 1.902 305 A HA -0.009 4.312 4.320 0.001 0.000 0.217 305 A C 2.263 179.746 177.584 -0.168 0.000 1.181 305 A CA 1.362 53.255 52.037 -0.240 0.000 0.623 305 A CB -0.809 18.134 19.000 -0.096 0.000 0.818 305 A HN 0.411 nan 8.150 nan 0.000 0.443 306 L N -0.139 120.991 121.223 -0.156 0.000 2.017 306 L HA -0.089 4.251 4.340 0.001 0.000 0.208 306 L C 2.133 178.930 176.870 -0.122 0.000 1.073 306 L CA 1.756 56.529 54.840 -0.112 0.000 0.745 306 L CB -0.552 41.449 42.059 -0.097 0.000 0.894 306 L HN 0.382 nan 8.230 nan 0.000 0.432 307 L N -0.865 120.272 121.223 -0.143 0.000 2.353 307 L HA -0.137 4.204 4.340 0.001 0.000 0.220 307 L C 1.538 178.317 176.870 -0.152 0.000 1.133 307 L CA 0.559 55.309 54.840 -0.151 0.000 0.798 307 L CB -0.383 41.602 42.059 -0.125 0.000 0.922 307 L HN 0.257 nan 8.230 nan 0.000 0.445 308 L N 0.202 121.325 121.223 -0.167 0.000 2.783 308 L HA 0.211 4.552 4.340 0.001 0.000 0.236 308 L C 0.414 177.197 176.870 -0.144 0.000 1.225 308 L CA -0.269 54.472 54.840 -0.165 0.000 1.026 308 L CB -0.036 41.880 42.059 -0.239 0.000 1.314 308 L HN 0.240 nan 8.230 nan 0.000 0.489 309 R N -1.866 118.557 120.500 -0.127 0.000 3.919 309 R HA -0.149 4.192 4.340 0.001 0.000 0.412 309 R C 0.618 176.879 176.300 -0.065 0.000 1.102 309 R CA 0.793 56.834 56.100 -0.098 0.000 1.082 309 R CB -2.345 27.898 30.300 -0.095 0.000 1.671 309 R HN 0.404 nan 8.270 nan 0.000 0.540 310 S N 0.976 116.645 115.700 -0.052 0.000 2.552 310 S HA 0.150 4.621 4.470 0.001 0.000 0.289 310 S C 1.686 176.288 174.600 0.003 0.000 1.304 310 S CA 0.796 59.010 58.200 0.024 0.000 1.063 310 S CB 1.028 64.307 63.200 0.132 0.000 0.848 310 S HN 0.382 nan 8.310 nan 0.000 0.499 311 T N 3.011 117.572 114.554 0.012 0.000 3.010 311 T HA 0.016 4.367 4.350 0.001 0.000 0.252 311 T C 1.719 176.403 174.700 -0.028 0.000 1.047 311 T CA 0.494 62.587 62.100 -0.011 0.000 1.140 311 T CB -0.257 68.607 68.868 -0.007 0.000 0.885 311 T HN 0.813 nan 8.240 nan 0.000 0.464 312 R N 1.812 122.280 120.500 -0.053 0.000 2.235 312 R HA 0.398 4.739 4.340 0.001 0.000 0.213 312 R C 2.337 178.569 176.300 -0.113 0.000 1.059 312 R CA 0.905 56.942 56.100 -0.105 0.000 0.997 312 R CB -0.588 29.595 30.300 -0.195 0.000 0.884 312 R HN 0.369 nan 8.270 nan 0.000 0.462 313 A N 1.421 124.181 122.820 -0.100 0.000 2.119 313 A HA 0.053 4.374 4.320 0.001 0.000 0.216 313 A C 1.938 179.483 177.584 -0.064 0.000 1.152 313 A CA 0.354 52.332 52.037 -0.100 0.000 0.708 313 A CB -0.269 18.674 19.000 -0.096 0.000 0.805 313 A HN 0.324 nan 8.150 nan 0.000 0.460 314 R N 0.049 120.526 120.500 -0.040 0.000 2.103 314 R HA -0.118 4.222 4.340 0.001 0.000 0.242 314 R C 0.707 177.008 176.300 0.001 0.000 1.142 314 R CA 1.584 57.674 56.100 -0.016 0.000 0.960 314 R CB -0.214 30.079 30.300 -0.011 0.000 0.858 314 R HN 0.407 nan 8.270 nan 0.000 0.439 315 N N -0.036 118.665 118.700 0.002 0.000 2.270 315 N HA 0.106 4.846 4.740 0.001 0.000 0.198 315 N C -0.627 174.909 175.510 0.044 0.000 1.117 315 N CA 0.097 53.161 53.050 0.024 0.000 0.845 315 N CB 0.715 39.216 38.487 0.023 0.000 0.980 315 N HN 0.141 nan 8.380 nan 0.000 0.486 316 A N 1.936 124.775 122.820 0.031 0.000 2.488 316 A HA 0.143 4.463 4.320 0.001 0.000 0.249 316 A C 0.629 178.297 177.584 0.140 0.000 1.083 316 A CA -0.468 51.615 52.037 0.076 0.000 0.768 316 A CB 0.225 19.209 19.000 -0.028 0.000 1.017 316 A HN 0.192 nan 8.150 nan 0.000 0.496 317 R N 3.120 123.756 120.500 0.227 0.000 2.522 317 R HA 0.047 4.388 4.340 0.001 0.000 0.284 317 R C -0.102 176.375 176.300 0.294 0.000 1.032 317 R CA -0.052 56.178 56.100 0.217 0.000 1.049 317 R CB 0.198 30.594 30.300 0.161 0.000 0.956 317 R HN 0.806 nan 8.270 nan 0.000 0.422 318 Q N 4.012 123.949 119.800 0.227 0.000 2.295 318 Q HA 0.248 4.588 4.340 0.001 0.000 0.259 318 Q C -2.120 174.016 176.000 0.227 0.000 0.976 318 Q CA -1.852 54.118 55.803 0.278 0.000 0.923 318 Q CB 1.084 29.969 28.738 0.244 0.000 1.185 318 Q HN 0.405 nan 8.270 nan 0.000 0.410 319 P HA 0.255 nan 4.420 nan 0.000 0.278 319 P C -1.061 176.283 177.300 0.072 0.000 1.266 319 P CA -0.421 62.739 63.100 0.100 0.000 0.807 319 P CB 0.898 32.638 31.700 0.066 0.000 1.094 320 D N -0.468 119.939 120.400 0.011 0.000 2.440 320 D HA 0.141 4.781 4.640 0.001 0.000 0.258 320 D C -0.271 175.961 176.300 -0.114 0.000 1.092 320 D CA 0.056 54.066 54.000 0.016 0.000 1.016 320 D CB 0.262 41.078 40.800 0.026 0.000 1.141 320 D HN 0.389 nan 8.370 nan 0.000 0.552 321 D N 0.173 120.509 120.400 -0.107 0.000 2.697 321 D HA -0.170 4.470 4.640 0.001 0.000 0.238 321 D C -0.081 176.067 176.300 -0.253 0.000 1.152 321 D CA 0.732 54.645 54.000 -0.145 0.000 0.666 321 D CB -1.478 39.268 40.800 -0.091 0.000 1.037 321 D HN 0.380 nan 8.370 nan 0.000 0.423 322 I N -4.031 116.249 120.570 -0.483 0.000 2.969 322 I HA 0.392 4.562 4.170 0.001 0.000 0.307 322 I C 0.216 175.950 176.117 -0.639 0.000 1.149 322 I CA -1.212 59.765 61.300 -0.538 0.000 1.008 322 I CB 2.197 39.830 38.000 -0.611 0.000 1.232 322 I HN -0.237 nan 8.210 nan 0.000 0.435 323 E N 2.295 122.272 120.200 -0.372 0.000 1.842 323 E HA 0.110 4.460 4.350 0.001 0.000 0.278 323 E C -0.170 176.309 176.600 -0.202 0.000 1.171 323 E CA -0.076 56.196 56.400 -0.214 0.000 1.127 323 E CB 0.043 29.694 29.700 -0.083 0.000 1.100 323 E HN 0.634 nan 8.360 nan 0.000 0.456 324 Y N 0.757 120.945 120.300 -0.187 0.000 2.102 324 Y HA -0.352 4.199 4.550 0.001 0.000 0.280 324 Y C 2.867 178.809 175.900 0.069 0.000 1.178 324 Y CA 2.040 59.990 58.100 -0.249 0.000 1.146 324 Y CB -0.848 37.489 38.460 -0.205 0.000 0.968 324 Y HN 0.524 nan 8.280 nan 0.000 0.504 325 T N -3.753 110.961 114.554 0.266 0.000 2.777 325 T HA -0.163 4.187 4.350 0.001 0.000 0.266 325 T C 2.090 176.935 174.700 0.242 0.000 1.040 325 T CA 1.540 63.791 62.100 0.252 0.000 1.141 325 T CB -0.822 68.154 68.868 0.180 0.000 0.868 325 T HN 0.223 nan 8.240 nan 0.000 0.444 326 S N 1.585 117.395 115.700 0.185 0.000 2.368 326 S HA 0.146 4.617 4.470 0.001 0.000 0.224 326 S C 1.988 176.731 174.600 0.239 0.000 1.029 326 S CA 0.956 59.263 58.200 0.179 0.000 0.988 326 S CB -0.549 62.717 63.200 0.110 0.000 0.838 326 S HN 0.395 nan 8.310 nan 0.000 0.462 327 L N 1.036 122.421 121.223 0.270 0.000 2.083 327 L HA -0.121 4.219 4.340 0.001 0.000 0.209 327 L C 2.650 179.839 176.870 0.532 0.000 1.083 327 L CA 1.160 56.255 54.840 0.425 0.000 0.752 327 L CB -1.019 41.331 42.059 0.484 0.000 0.899 327 L HN 0.298 nan 8.230 nan 0.000 0.433 328 T N -1.394 113.481 114.554 0.536 0.000 2.746 328 T HA -0.173 4.177 4.350 0.001 0.000 0.267 328 T C 1.885 176.848 174.700 0.438 0.000 1.039 328 T CA 1.912 64.330 62.100 0.529 0.000 1.142 328 T CB -0.293 68.917 68.868 0.570 0.000 0.866 328 T HN 0.350 nan 8.240 nan 0.000 0.444 329 T N 2.014 116.790 114.554 0.370 0.000 2.737 329 T HA 0.025 4.376 4.350 0.001 0.000 0.265 329 T C 2.447 177.288 174.700 0.235 0.000 1.038 329 T CA 1.096 63.382 62.100 0.309 0.000 1.144 329 T CB -0.582 68.468 68.868 0.304 0.000 0.866 329 T HN 0.419 nan 8.240 nan 0.000 0.434 330 A N 1.534 124.523 122.820 0.282 0.000 1.883 330 A HA 0.066 4.387 4.320 0.001 0.000 0.217 330 A C 2.632 180.494 177.584 0.463 0.000 1.186 330 A CA 1.975 54.218 52.037 0.342 0.000 0.624 330 A CB -1.432 17.792 19.000 0.373 0.000 0.822 330 A HN 0.512 nan 8.150 nan 0.000 0.444 331 G N -0.334 108.733 108.800 0.445 0.000 2.421 331 G HA2 -0.121 3.839 3.960 0.001 0.000 0.216 331 G HA3 -0.121 3.839 3.960 0.001 0.000 0.216 331 G C 1.496 176.445 174.900 0.082 0.000 1.171 331 G CA 1.188 46.395 45.100 0.179 0.000 0.775 331 G HN 0.520 nan 8.290 nan 0.000 0.543 332 L N 0.242 121.555 121.223 0.150 0.000 2.017 332 L HA 0.036 4.377 4.340 0.001 0.000 0.208 332 L C 2.544 179.443 176.870 0.048 0.000 1.073 332 L CA 1.706 56.592 54.840 0.076 0.000 0.745 332 L CB -0.671 41.470 42.059 0.138 0.000 0.894 332 L HN 0.195 nan 8.230 nan 0.000 0.432 333 L N -1.391 119.881 121.223 0.082 0.000 2.012 333 L HA -0.256 4.084 4.340 0.001 0.000 0.210 333 L C 2.431 179.289 176.870 -0.020 0.000 1.073 333 L CA 1.963 56.846 54.840 0.073 0.000 0.748 333 L CB -1.128 40.929 42.059 -0.003 0.000 0.891 333 L HN 0.459 nan 8.230 nan 0.000 0.431 334 Y N 0.540 120.719 120.300 -0.200 0.000 2.128 334 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 334 Y C 2.430 177.907 175.900 -0.704 0.000 1.154 334 Y CA 1.411 59.071 58.100 -0.732 0.000 1.149 334 Y CB -1.082 37.118 38.460 -0.433 0.000 0.976 334 Y HN 0.291 nan 8.280 nan 0.000 0.505 335 A N -0.717 121.845 122.820 -0.431 0.000 1.940 335 A HA -0.266 4.054 4.320 0.001 0.000 0.219 335 A C 2.222 179.562 177.584 -0.408 0.000 1.176 335 A CA 1.728 53.510 52.037 -0.425 0.000 0.631 335 A CB -1.580 17.295 19.000 -0.209 0.000 0.814 335 A HN 0.638 nan 8.150 nan 0.000 0.446 336 Y N 0.522 120.503 120.300 -0.532 0.000 2.200 336 Y HA -0.049 4.502 4.550 0.000 0.000 0.290 336 Y C 2.639 178.061 175.900 -0.797 0.000 1.137 336 Y CA 1.017 58.668 58.100 -0.748 0.000 1.163 336 Y CB -0.505 37.703 38.460 -0.421 0.000 0.988 336 Y HN 0.307 nan 8.280 nan 0.000 0.518 337 A N -0.946 121.281 122.820 -0.988 0.000 1.930 337 A HA -0.124 4.197 4.320 0.001 0.000 0.217 337 A C 2.321 179.434 177.584 -0.785 0.000 1.175 337 A CA 1.912 53.086 52.037 -1.440 0.000 0.627 337 A CB -1.205 16.693 19.000 -1.838 0.000 0.815 337 A HN 0.309 nan 8.150 nan 0.000 0.443 338 V N -0.368 119.129 119.914 -0.695 0.000 2.379 338 V HA -0.109 4.012 4.120 0.001 0.000 0.245 338 V C 2.742 178.607 176.094 -0.381 0.000 1.044 338 V CA 1.863 63.865 62.300 -0.497 0.000 1.036 338 V CB -1.170 30.308 31.823 -0.576 0.000 0.664 338 V HN 0.599 nan 8.190 nan 0.000 0.453 339 G N -0.040 108.498 108.800 -0.437 0.000 2.421 339 G HA2 -0.180 3.780 3.960 0.001 0.000 0.217 339 G HA3 -0.180 3.780 3.960 0.001 0.000 0.217 339 G C 1.799 176.505 174.900 -0.323 0.000 1.143 339 G CA 1.139 46.069 45.100 -0.284 0.000 0.784 339 G HN 0.629 nan 8.290 nan 0.000 0.541 340 S N -0.293 115.088 115.700 -0.531 0.000 2.458 340 S HA 0.137 4.608 4.470 0.001 0.000 0.223 340 S C 1.227 175.708 174.600 -0.199 0.000 1.019 340 S CA 0.382 58.335 58.200 -0.411 0.000 0.937 340 S CB 0.187 62.996 63.200 -0.651 0.000 0.788 340 S HN 0.017 nan 8.310 nan 0.000 0.511 341 S N 2.506 118.108 115.700 -0.164 0.000 3.158 341 S HA 0.672 5.143 4.470 0.001 0.000 0.215 341 S C -0.056 174.496 174.600 -0.081 0.000 1.359 341 S CA -0.554 57.608 58.200 -0.062 0.000 0.974 341 S CB 0.492 63.718 63.200 0.044 0.000 1.336 341 S HN 0.662 nan 8.310 nan 0.000 0.488 342 A N 2.354 125.128 122.820 -0.077 0.000 2.457 342 A HA 0.209 4.529 4.320 0.001 0.000 0.298 342 A C 0.179 177.735 177.584 -0.046 0.000 1.288 342 A CA -0.442 51.556 52.037 -0.065 0.000 0.956 342 A CB -0.077 18.889 19.000 -0.056 0.000 1.135 342 A HN 0.504 nan 8.150 nan 0.000 0.535 343 D N 3.018 123.392 120.400 -0.043 0.000 2.688 343 D HA 0.156 4.796 4.640 0.001 0.000 0.228 343 D C -0.252 176.027 176.300 -0.034 0.000 1.116 343 D CA 0.180 54.161 54.000 -0.031 0.000 1.023 343 D CB 0.065 40.851 40.800 -0.023 0.000 1.100 343 D HN 0.285 nan 8.370 nan 0.000 0.487 344 L N 1.360 122.564 121.223 -0.032 0.000 2.462 344 L HA 0.236 4.576 4.340 0.001 0.000 0.272 344 L C 0.593 177.444 176.870 -0.031 0.000 1.166 344 L CA 0.005 54.828 54.840 -0.029 0.000 0.880 344 L CB 0.618 42.664 42.059 -0.021 0.000 1.142 344 L HN 0.156 nan 8.230 nan 0.000 0.473 345 A N 4.016 126.815 122.820 -0.035 0.000 2.435 345 A HA 0.549 4.870 4.320 0.001 0.000 0.304 345 A C -0.554 177.006 177.584 -0.039 0.000 1.064 345 A CA -0.653 51.357 52.037 -0.044 0.000 0.727 345 A CB 1.087 20.050 19.000 -0.062 0.000 1.284 345 A HN 0.605 nan 8.150 nan 0.000 0.415 346 Q N 0.037 119.817 119.800 -0.033 0.000 2.392 346 Q HA 0.159 4.499 4.340 0.001 0.000 0.262 346 Q C 0.044 175.996 176.000 -0.081 0.000 1.003 346 Q CA 0.044 55.834 55.803 -0.022 0.000 0.888 346 Q CB 0.563 29.304 28.738 0.005 0.000 1.260 346 Q HN 0.748 nan 8.270 nan 0.000 0.435 347 Q N 2.004 121.739 119.800 -0.107 0.000 2.580 347 Q HA 0.196 4.536 4.340 0.001 0.000 0.239 347 Q C -0.481 175.160 176.000 -0.598 0.000 0.873 347 Q CA 0.803 56.379 55.803 -0.378 0.000 0.951 347 Q CB 0.730 29.220 28.738 -0.413 0.000 1.172 347 Q HN 0.506 nan 8.270 nan 0.000 0.616 348 F N 0.439 120.393 119.950 0.007 0.000 2.563 348 F HA 0.510 5.038 4.527 0.000 0.000 0.316 348 F C 0.282 176.089 175.800 0.011 0.000 1.076 348 F CA -1.147 56.858 58.000 0.008 0.000 0.921 348 F CB 1.685 40.687 39.000 0.004 0.000 1.209 348 F HN 0.076 nan 8.300 nan 0.000 0.462 349 C N 0.288 119.703 119.300 0.191 0.000 3.318 349 C HA 0.920 5.380 4.460 0.001 0.000 0.329 349 C C -0.973 174.071 174.990 0.089 0.000 1.449 349 C CA -1.123 57.962 59.018 0.112 0.000 1.397 349 C CB 1.638 29.422 27.740 0.073 0.000 1.810 349 C HN 0.885 nan 8.230 nan 0.000 0.449 350 V N 1.709 121.658 119.914 0.058 0.000 2.658 350 V HA 0.638 4.758 4.120 0.001 0.000 0.259 350 V C 0.822 176.932 176.094 0.027 0.000 0.933 350 V CA 1.253 63.577 62.300 0.040 0.000 0.871 350 V CB 0.269 32.111 31.823 0.032 0.000 1.062 350 V HN 2.748 nan 8.190 nan 0.000 0.479 351 G N 4.396 113.210 108.800 0.024 0.000 2.166 351 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 351 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 351 G C 0.006 174.911 174.900 0.008 0.000 0.986 351 G CA 0.862 45.969 45.100 0.012 0.000 0.683 351 G HN 1.220 nan 8.290 nan 0.000 0.527 352 D N -0.086 120.324 120.400 0.017 0.000 2.336 352 D HA 0.459 5.099 4.640 0.001 0.000 0.248 352 D C -0.252 176.066 176.300 0.030 0.000 1.326 352 D CA -0.708 53.302 54.000 0.017 0.000 0.973 352 D CB 0.188 40.999 40.800 0.018 0.000 1.255 352 D HN 0.108 nan 8.370 nan 0.000 0.558 353 N N 2.021 120.738 118.700 0.028 0.000 2.466 353 N HA 0.358 5.098 4.740 0.001 0.000 0.294 353 N C -0.698 174.868 175.510 0.093 0.000 1.129 353 N CA -0.610 52.480 53.050 0.065 0.000 0.931 353 N CB 1.455 39.988 38.487 0.076 0.000 1.193 353 N HN 0.177 nan 8.380 nan 0.000 0.500 354 K N 1.897 122.377 120.400 0.134 0.000 2.293 354 K HA 0.269 4.589 4.320 0.001 0.000 0.267 354 K C -1.324 175.426 176.600 0.250 0.000 1.010 354 K CA -0.294 56.077 56.287 0.141 0.000 0.875 354 K CB 0.286 32.831 32.500 0.074 0.000 1.106 354 K HN 0.598 nan 8.250 nan 0.000 0.450 355 Y N 1.452 121.748 120.300 -0.006 0.000 2.342 355 Y HA 0.084 4.635 4.550 0.001 0.000 0.334 355 Y C 1.520 177.416 175.900 -0.006 0.000 1.067 355 Y CA -0.217 57.879 58.100 -0.007 0.000 1.128 355 Y CB 2.118 40.575 38.460 -0.006 0.000 1.200 355 Y HN 0.630 nan 8.280 nan 0.000 0.464 356 T N 2.944 117.472 114.554 -0.043 0.000 2.971 356 T HA 0.152 4.502 4.350 0.001 0.000 0.252 356 T C -1.221 173.459 174.700 -0.034 0.000 1.022 356 T CA -0.455 61.624 62.100 -0.036 0.000 0.980 356 T CB -0.438 68.391 68.868 -0.066 0.000 1.044 356 T HN 0.410 nan 8.240 nan 0.000 0.501 357 P HA -0.049 nan 4.420 nan 0.000 0.223 357 P C 0.198 177.503 177.300 0.010 0.000 1.140 357 P CA 0.834 63.919 63.100 -0.024 0.000 0.783 357 P CB -0.160 31.539 31.700 -0.001 0.000 0.759 358 D N 1.665 122.080 120.400 0.026 0.000 2.416 358 D HA 0.022 4.662 4.640 0.001 0.000 0.240 358 D C -0.523 175.782 176.300 0.008 0.000 1.250 358 D CA 0.286 54.300 54.000 0.024 0.000 0.967 358 D CB -0.282 40.538 40.800 0.034 0.000 1.059 358 D HN 0.271 nan 8.370 nan 0.000 0.512 359 D N 0.233 120.634 120.400 0.002 0.000 2.745 359 D HA -0.017 4.623 4.640 0.001 0.000 0.221 359 D C 0.130 176.426 176.300 -0.007 0.000 1.237 359 D CA -0.513 53.483 54.000 -0.006 0.000 0.781 359 D CB 1.081 41.873 40.800 -0.014 0.000 1.575 359 D HN 0.216 nan 8.370 nan 0.000 0.482 360 S N 1.066 116.762 115.700 -0.008 0.000 2.591 360 S HA 0.242 4.713 4.470 0.001 0.000 0.235 360 S C 0.842 175.433 174.600 -0.014 0.000 1.074 360 S CA 1.034 59.229 58.200 -0.008 0.000 0.925 360 S CB 0.742 63.940 63.200 -0.004 0.000 0.818 360 S HN 0.786 nan 8.310 nan 0.000 0.535 361 T N -0.710 113.833 114.554 -0.019 0.000 2.626 361 T HA 0.595 4.945 4.350 0.001 0.000 0.299 361 T C 0.255 174.930 174.700 -0.040 0.000 1.181 361 T CA -0.048 62.035 62.100 -0.030 0.000 1.053 361 T CB 0.767 69.623 68.868 -0.020 0.000 1.566 361 T HN 0.465 nan 8.240 nan 0.000 0.486 362 G N -0.293 108.474 108.800 -0.056 0.000 2.468 362 G HA2 0.453 4.414 3.960 0.001 0.000 0.264 362 G HA3 0.453 4.414 3.960 0.001 0.000 0.264 362 G C 1.190 176.070 174.900 -0.034 0.000 1.460 362 G CA 0.324 45.385 45.100 -0.065 0.000 1.060 362 G HN 0.964 nan 8.290 nan 0.000 0.543 363 G N -0.669 108.114 108.800 -0.028 0.000 2.679 363 G HA2 0.064 4.024 3.960 0.001 0.000 0.214 363 G HA3 0.064 4.024 3.960 0.001 0.000 0.214 363 G C 0.763 175.667 174.900 0.008 0.000 1.315 363 G CA 0.165 45.261 45.100 -0.006 0.000 0.836 363 G HN 0.448 nan 8.290 nan 0.000 0.580 364 L N 0.155 121.391 121.223 0.022 0.000 2.452 364 L HA 0.206 4.546 4.340 0.001 0.000 0.267 364 L C 2.162 179.051 176.870 0.033 0.000 1.188 364 L CA 0.036 54.896 54.840 0.034 0.000 0.821 364 L CB 1.215 43.306 42.059 0.053 0.000 1.102 364 L HN 0.306 nan 8.230 nan 0.000 0.470 365 T N -0.484 114.089 114.554 0.031 0.000 2.737 365 T HA -0.093 4.258 4.350 0.001 0.000 0.265 365 T C 0.943 175.667 174.700 0.040 0.000 1.038 365 T CA 1.723 63.839 62.100 0.027 0.000 1.144 365 T CB 0.011 68.891 68.868 0.020 0.000 0.866 365 T HN 0.739 nan 8.240 nan 0.000 0.434 366 T N 0.949 115.533 114.554 0.051 0.000 3.533 366 T HA 0.397 4.747 4.350 0.001 0.000 0.275 366 T C 0.217 174.971 174.700 0.089 0.000 1.000 366 T CA -0.634 61.503 62.100 0.062 0.000 1.015 366 T CB 0.211 69.098 68.868 0.033 0.000 1.153 366 T HN 0.196 nan 8.240 nan 0.000 0.504 367 N N 0.815 119.599 118.700 0.140 0.000 2.011 367 N HA 0.259 4.999 4.740 0.001 0.000 0.254 367 N C 0.177 175.889 175.510 0.337 0.000 1.205 367 N CA 0.058 53.230 53.050 0.204 0.000 0.783 367 N CB 0.532 39.096 38.487 0.127 0.000 1.472 367 N HN 0.423 nan 8.380 nan 0.000 0.524 368 A N 2.584 125.514 122.820 0.183 0.000 2.450 368 A HA 0.468 4.789 4.320 0.001 0.000 0.255 368 A C -2.161 175.334 177.584 -0.148 0.000 1.096 368 A CA -0.780 51.296 52.037 0.065 0.000 0.778 368 A CB -0.241 18.756 19.000 -0.003 0.000 1.031 368 A HN 0.130 nan 8.150 nan 0.000 0.494 369 P HA 0.205 nan 4.420 nan 0.000 0.269 369 P C -2.651 174.082 177.300 -0.946 0.000 1.217 369 P CA -0.960 61.397 63.100 -1.239 0.000 0.783 369 P CB -0.548 30.577 31.700 -0.958 0.000 0.898 370 P HA 0.024 nan 4.420 nan 0.000 0.268 370 P C 1.041 178.061 177.300 -0.466 0.000 1.205 370 P CA 0.073 62.691 63.100 -0.804 0.000 0.771 370 P CB 0.226 31.302 31.700 -1.039 0.000 0.858 371 Q N 1.462 121.130 119.800 -0.220 0.000 2.230 371 Q HA 0.032 4.373 4.340 0.001 0.000 0.202 371 Q C 1.025 177.037 176.000 0.020 0.000 0.963 371 Q CA 0.870 56.622 55.803 -0.086 0.000 0.866 371 Q CB -0.378 28.318 28.738 -0.070 0.000 0.931 371 Q HN 0.486 nan 8.270 nan 0.000 0.452 372 G N 0.806 109.644 108.800 0.064 0.000 2.543 372 G HA2 0.378 4.338 3.960 0.001 0.000 0.267 372 G HA3 0.378 4.338 3.960 0.001 0.000 0.267 372 G C -0.103 175.037 174.900 0.400 0.000 1.406 372 G CA -0.953 44.246 45.100 0.166 0.000 1.048 372 G HN 0.134 nan 8.290 nan 0.000 0.548 373 R N 0.039 120.762 120.500 0.372 0.000 2.748 373 R HA 0.168 4.508 4.340 0.001 0.000 0.395 373 R C -0.926 175.740 176.300 0.609 0.000 1.128 373 R CA -0.458 55.922 56.100 0.466 0.000 1.042 373 R CB 0.605 31.029 30.300 0.206 0.000 1.392 373 R HN 0.416 nan 8.270 nan 0.000 0.582 374 D N 1.067 121.794 120.400 0.546 0.000 2.312 374 D HA -0.013 4.628 4.640 0.001 0.000 0.252 374 D C 1.103 177.594 176.300 0.319 0.000 1.150 374 D CA -0.047 54.163 54.000 0.350 0.000 0.870 374 D CB 1.943 42.856 40.800 0.189 0.000 1.153 374 D HN -0.124 nan 8.370 nan 0.000 0.457 375 V N 4.534 124.342 119.914 -0.177 0.000 2.407 375 V HA -0.203 3.917 4.120 0.001 0.000 0.248 375 V C 2.043 177.956 176.094 -0.301 0.000 1.055 375 V CA 1.631 63.434 62.300 -0.827 0.000 1.049 375 V CB -0.021 30.979 31.823 -1.372 0.000 0.662 375 V HN 0.576 nan 8.190 nan 0.000 0.455 376 V N -0.154 119.677 119.914 -0.138 0.000 2.427 376 V HA -0.234 3.887 4.120 0.001 0.000 0.248 376 V C 2.425 178.539 176.094 0.033 0.000 1.051 376 V CA 2.344 64.615 62.300 -0.049 0.000 1.048 376 V CB -0.655 31.147 31.823 -0.036 0.000 0.666 376 V HN 0.628 nan 8.190 nan 0.000 0.456 377 E N -1.151 119.088 120.200 0.065 0.000 2.047 377 E HA -0.224 4.126 4.350 0.001 0.000 0.191 377 E C 2.066 178.727 176.600 0.101 0.000 0.987 377 E CA 1.571 57.997 56.400 0.043 0.000 0.799 377 E CB -0.184 29.495 29.700 -0.035 0.000 0.752 377 E HN 0.714 nan 8.360 nan 0.000 0.449 378 W N 0.487 121.872 121.300 0.140 0.000 2.374 378 W HA -0.128 4.532 4.660 0.000 0.000 0.288 378 W C 1.989 178.731 176.519 0.371 0.000 1.218 378 W CA 0.128 57.653 57.345 0.300 0.000 1.245 378 W CB -0.277 29.401 29.460 0.365 0.000 1.126 378 W HN 0.121 nan 8.180 nan 0.000 0.545 379 L N 0.099 121.539 121.223 0.362 0.000 2.027 379 L HA -0.033 4.308 4.340 0.001 0.000 0.206 379 L C 2.604 179.645 176.870 0.286 0.000 1.074 379 L CA 2.294 57.303 54.840 0.283 0.000 0.745 379 L CB -1.562 40.559 42.059 0.103 0.000 0.898 379 L HN 0.069 nan 8.230 nan 0.000 0.433 380 G N -2.038 106.889 108.800 0.212 0.000 2.432 380 G HA2 -0.353 3.608 3.960 0.001 0.000 0.219 380 G HA3 -0.353 3.608 3.960 0.001 0.000 0.219 380 G C 1.469 176.492 174.900 0.207 0.000 1.135 380 G CA 0.690 45.887 45.100 0.161 0.000 0.767 380 G HN 0.568 nan 8.290 nan 0.000 0.550 381 W N 0.003 121.358 121.300 0.091 0.000 2.576 381 W HA 0.287 4.947 4.660 -0.000 0.000 0.270 381 W C 1.904 178.537 176.519 0.190 0.000 1.255 381 W CA 0.261 57.656 57.345 0.083 0.000 1.314 381 W CB -0.140 29.315 29.460 -0.009 0.000 1.101 381 W HN 0.086 nan 8.180 nan 0.000 0.595 382 F N 1.200 121.238 119.950 0.147 0.000 2.259 382 F HA -0.116 4.411 4.527 0.000 0.000 0.298 382 F C 2.317 178.045 175.800 -0.120 0.000 1.088 382 F CA 1.561 59.537 58.000 -0.041 0.000 1.358 382 F CB -0.057 39.080 39.000 0.228 0.000 1.040 382 F HN -0.229 nan 8.300 nan 0.000 0.505 383 E N 0.191 120.387 120.200 -0.006 0.000 2.150 383 E HA -0.183 4.167 4.350 0.001 0.000 0.193 383 E C 1.624 178.118 176.600 -0.176 0.000 0.985 383 E CA 1.004 57.350 56.400 -0.091 0.000 0.814 383 E CB -0.324 29.381 29.700 0.008 0.000 0.752 383 E HN 0.478 nan 8.360 nan 0.000 0.466 384 D N 0.539 120.822 120.400 -0.195 0.000 2.264 384 D HA -0.118 4.522 4.640 0.001 0.000 0.208 384 D C 1.192 177.297 176.300 -0.325 0.000 0.966 384 D CA 0.822 54.690 54.000 -0.220 0.000 0.864 384 D CB 0.053 40.741 40.800 -0.187 0.000 0.933 384 D HN 0.059 nan 8.370 nan 0.000 0.499 385 Q N 0.127 119.625 119.800 -0.503 0.000 2.222 385 Q HA 0.123 4.463 4.340 0.001 0.000 0.206 385 Q C -0.660 175.073 176.000 -0.446 0.000 0.877 385 Q CA -0.125 55.370 55.803 -0.514 0.000 0.958 385 Q CB -0.165 28.132 28.738 -0.735 0.000 1.075 385 Q HN 0.062 nan 8.270 nan 0.000 0.483 386 N N 0.666 119.149 118.700 -0.361 0.000 2.738 386 N HA -0.259 4.482 4.740 0.001 0.000 0.249 386 N C -0.612 174.702 175.510 -0.327 0.000 1.047 386 N CA 0.943 53.831 53.050 -0.271 0.000 0.707 386 N CB -0.802 37.576 38.487 -0.182 0.000 0.937 386 N HN 0.356 nan 8.380 nan 0.000 0.545 387 R N -3.816 116.382 120.500 -0.503 0.000 3.997 387 R HA -0.301 4.039 4.340 0.001 0.000 0.431 387 R C 0.166 176.134 176.300 -0.553 0.000 1.066 387 R CA 1.962 57.767 56.100 -0.491 0.000 1.382 387 R CB -0.901 29.334 30.300 -0.107 0.000 1.978 387 R HN 0.406 nan 8.270 nan 0.000 0.550 388 K N 1.766 121.847 120.400 -0.533 0.000 2.185 388 K HA 0.320 4.640 4.320 0.001 0.000 0.269 388 K C -2.549 173.895 176.600 -0.260 0.000 0.987 388 K CA -2.410 53.725 56.287 -0.252 0.000 0.865 388 K CB 1.073 33.483 32.500 -0.149 0.000 1.090 388 K HN -0.264 nan 8.250 nan 0.000 0.450 389 P HA 0.025 nan 4.420 nan 0.000 0.268 389 P C -0.900 176.434 177.300 0.056 0.000 1.204 389 P CA -0.108 63.121 63.100 0.215 0.000 0.768 389 P CB 0.474 32.337 31.700 0.272 0.000 0.842 390 T N 5.611 120.192 114.554 0.045 0.000 2.940 390 T HA 0.056 4.406 4.350 0.001 0.000 0.309 390 T C -1.179 173.547 174.700 0.043 0.000 1.056 390 T CA -0.716 61.406 62.100 0.035 0.000 1.137 390 T CB -0.274 68.673 68.868 0.133 0.000 0.976 390 T HN 0.396 nan 8.240 nan 0.000 0.547 391 P HA -0.085 nan 4.420 nan 0.000 0.234 391 P C 0.626 177.972 177.300 0.076 0.000 1.162 391 P CA 0.900 64.036 63.100 0.061 0.000 0.759 391 P CB 0.240 31.973 31.700 0.054 0.000 0.813 392 D N -0.943 119.510 120.400 0.088 0.000 2.277 392 D HA 0.028 4.668 4.640 0.001 0.000 0.209 392 D C 2.044 178.392 176.300 0.080 0.000 0.970 392 D CA 0.561 54.640 54.000 0.131 0.000 0.874 392 D CB -0.337 40.592 40.800 0.215 0.000 0.982 392 D HN -0.032 nan 8.370 nan 0.000 0.504 393 M N -0.600 118.911 119.600 -0.148 0.000 2.175 393 M HA -0.090 4.390 4.480 0.001 0.000 0.264 393 M C 1.859 178.132 176.300 -0.046 0.000 1.063 393 M CA 1.020 56.099 55.300 -0.367 0.000 1.119 393 M CB -0.128 32.218 32.600 -0.424 0.000 1.377 393 M HN 0.081 nan 8.290 nan 0.000 0.415 394 M N 0.129 119.744 119.600 0.025 0.000 2.254 394 M HA -0.150 4.330 4.480 0.001 0.000 0.265 394 M C 2.117 178.459 176.300 0.069 0.000 1.066 394 M CA 1.660 57.005 55.300 0.076 0.000 1.123 394 M CB -0.300 32.377 32.600 0.130 0.000 1.388 394 M HN 0.122 nan 8.290 nan 0.000 0.425 395 Q N -1.053 118.800 119.800 0.089 0.000 2.084 395 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 395 Q C 1.963 178.021 176.000 0.097 0.000 0.978 395 Q CA 1.943 57.801 55.803 0.093 0.000 0.844 395 Q CB -0.693 28.112 28.738 0.112 0.000 0.898 395 Q HN 0.637 nan 8.270 nan 0.000 0.426 396 Y N -0.087 120.231 120.300 0.031 0.000 2.145 396 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 396 Y C 2.010 177.864 175.900 -0.077 0.000 1.145 396 Y CA 1.974 60.095 58.100 0.035 0.000 1.148 396 Y CB -0.591 37.985 38.460 0.194 0.000 0.981 396 Y HN 0.202 nan 8.280 nan 0.000 0.507 397 A N 0.322 123.076 122.820 -0.110 0.000 1.873 397 A HA -0.173 4.148 4.320 0.001 0.000 0.215 397 A C 2.301 179.728 177.584 -0.260 0.000 1.186 397 A CA 1.737 53.525 52.037 -0.415 0.000 0.616 397 A CB -0.769 17.611 19.000 -1.034 0.000 0.823 397 A HN 0.493 nan 8.150 nan 0.000 0.442 398 K N -0.373 119.972 120.400 -0.092 0.000 2.044 398 K HA -0.188 4.132 4.320 0.001 0.000 0.210 398 K C 2.262 178.829 176.600 -0.056 0.000 1.049 398 K CA 1.696 57.984 56.287 0.002 0.000 0.927 398 K CB -0.190 32.333 32.500 0.038 0.000 0.713 398 K HN 0.420 nan 8.250 nan 0.000 0.443 399 R N -0.491 119.945 120.500 -0.107 0.000 2.152 399 R HA -0.072 4.268 4.340 0.001 0.000 0.232 399 R C 2.132 178.320 176.300 -0.187 0.000 1.117 399 R CA 1.056 57.076 56.100 -0.132 0.000 0.981 399 R CB -0.125 30.089 30.300 -0.142 0.000 0.870 399 R HN 0.227 nan 8.270 nan 0.000 0.451 400 A N 0.345 123.002 122.820 -0.272 0.000 2.119 400 A HA -0.030 4.290 4.320 0.001 0.000 0.216 400 A C 1.929 179.425 177.584 -0.147 0.000 1.152 400 A CA 1.071 52.943 52.037 -0.275 0.000 0.708 400 A CB 0.146 18.902 19.000 -0.406 0.000 0.805 400 A HN 0.242 nan 8.150 nan 0.000 0.460 401 V N -4.809 115.053 119.914 -0.087 0.000 3.604 401 V HA 0.176 4.296 4.120 0.001 0.000 0.277 401 V C 1.919 178.003 176.094 -0.017 0.000 1.399 401 V CA 0.864 63.150 62.300 -0.023 0.000 1.034 401 V CB -0.621 31.233 31.823 0.051 0.000 0.824 401 V HN 0.358 nan 8.190 nan 0.000 0.439 402 M N 1.540 121.123 119.600 -0.029 0.000 2.089 402 M HA -0.189 4.291 4.480 0.001 0.000 0.257 402 M C 1.713 178.002 176.300 -0.019 0.000 1.071 402 M CA 2.498 57.786 55.300 -0.020 0.000 1.096 402 M CB -0.011 32.572 32.600 -0.028 0.000 1.330 402 M HN 0.484 nan 8.290 nan 0.000 0.403 403 S N 0.354 116.037 115.700 -0.029 0.000 2.614 403 S HA 0.322 4.792 4.470 0.001 0.000 0.230 403 S C 0.170 174.757 174.600 -0.021 0.000 0.952 403 S CA -0.308 57.877 58.200 -0.025 0.000 0.949 403 S CB -0.239 62.943 63.200 -0.030 0.000 0.786 403 S HN 0.305 nan 8.310 nan 0.000 0.478 404 L N 3.221 124.434 121.223 -0.018 0.000 2.360 404 L HA 0.281 4.622 4.340 0.001 0.000 0.276 404 L C 0.402 177.268 176.870 -0.007 0.000 1.121 404 L CA -0.161 54.671 54.840 -0.012 0.000 0.845 404 L CB 0.472 42.527 42.059 -0.008 0.000 1.143 404 L HN 0.342 nan 8.230 nan 0.000 0.452 405 Q N 1.874 121.670 119.800 -0.006 0.000 2.377 405 Q HA 0.630 4.970 4.340 0.001 0.000 0.271 405 Q C 0.225 176.224 176.000 -0.000 0.000 1.077 405 Q CA -0.691 55.110 55.803 -0.004 0.000 0.820 405 Q CB 2.021 30.756 28.738 -0.005 0.000 1.347 405 Q HN 0.715 nan 8.270 nan 0.000 0.444 406 G N 2.029 110.830 108.800 0.001 0.000 2.359 406 G HA2 -0.235 3.725 3.960 0.001 0.000 0.298 406 G HA3 -0.235 3.725 3.960 0.001 0.000 0.298 406 G C -0.505 174.400 174.900 0.008 0.000 1.030 406 G CA 0.119 45.221 45.100 0.004 0.000 1.149 406 G HN 0.477 nan 8.290 nan 0.000 0.512 407 L N -0.168 121.061 121.223 0.010 0.000 2.375 407 L HA 0.560 4.901 4.340 0.001 0.000 0.271 407 L C 1.375 178.257 176.870 0.020 0.000 1.107 407 L CA -0.885 53.965 54.840 0.016 0.000 0.806 407 L CB 0.844 42.915 42.059 0.019 0.000 1.146 407 L HN 0.278 nan 8.230 nan 0.000 0.447 408 R N 0.955 121.471 120.500 0.027 0.000 2.549 408 R HA 0.259 4.599 4.340 0.001 0.000 0.267 408 R C -0.391 175.932 176.300 0.037 0.000 1.045 408 R CA -0.822 55.296 56.100 0.030 0.000 1.115 408 R CB 0.936 31.256 30.300 0.033 0.000 1.121 408 R HN 0.619 nan 8.270 nan 0.000 0.543 409 E N 1.128 121.349 120.200 0.035 0.000 2.398 409 E HA 0.007 4.357 4.350 0.001 0.000 0.263 409 E C -0.420 176.211 176.600 0.053 0.000 1.046 409 E CA -0.668 55.756 56.400 0.039 0.000 0.908 409 E CB 0.475 30.193 29.700 0.030 0.000 0.963 409 E HN 0.326 nan 8.360 nan 0.000 0.431 410 K N -0.019 120.417 120.400 0.061 0.000 3.077 410 K HA -0.189 4.131 4.320 0.001 0.000 0.264 410 K C -1.063 175.598 176.600 0.101 0.000 1.008 410 K CA 1.337 57.671 56.287 0.079 0.000 0.740 410 K CB -1.977 30.563 32.500 0.067 0.000 1.273 410 K HN 0.827 nan 8.250 nan 0.000 0.477 411 T N -3.283 111.335 114.554 0.106 0.000 2.942 411 T HA 0.586 4.937 4.350 0.001 0.000 0.289 411 T C 1.514 176.298 174.700 0.140 0.000 1.044 411 T CA -0.635 61.532 62.100 0.112 0.000 1.023 411 T CB 1.230 70.145 68.868 0.079 0.000 1.123 411 T HN 0.036 nan 8.240 nan 0.000 0.512 412 I N 0.922 121.557 120.570 0.109 0.000 2.394 412 I HA 0.048 4.218 4.170 0.001 0.000 0.251 412 I C 2.708 178.888 176.117 0.106 0.000 1.136 412 I CA 1.352 62.702 61.300 0.084 0.000 1.425 412 I CB -0.617 37.331 38.000 -0.088 0.000 1.079 412 I HN 0.964 nan 8.210 nan 0.000 0.425 413 G N 0.883 109.722 108.800 0.065 0.000 2.459 413 G HA2 -0.332 3.628 3.960 0.001 0.000 0.217 413 G HA3 -0.332 3.628 3.960 0.001 0.000 0.217 413 G C 1.657 176.603 174.900 0.077 0.000 1.183 413 G CA 1.010 46.143 45.100 0.055 0.000 0.776 413 G HN 0.203 nan 8.290 nan 0.000 0.552 414 K N -0.290 120.160 120.400 0.084 0.000 2.103 414 K HA -0.152 4.169 4.320 0.001 0.000 0.207 414 K C 2.076 178.726 176.600 0.083 0.000 1.048 414 K CA 1.280 57.609 56.287 0.070 0.000 0.930 414 K CB -0.642 31.898 32.500 0.068 0.000 0.716 414 K HN 0.408 nan 8.250 nan 0.000 0.444 415 Y N 0.105 120.417 120.300 0.021 0.000 2.089 415 Y HA -0.210 4.342 4.550 0.002 0.000 0.282 415 Y C 1.990 177.887 175.900 -0.005 0.000 1.139 415 Y CA 2.219 60.330 58.100 0.018 0.000 1.123 415 Y CB -0.696 37.829 38.460 0.107 0.000 0.980 415 Y HN 0.109 nan 8.280 nan 0.000 0.493 416 A N 0.070 122.976 122.820 0.143 0.000 1.930 416 A HA -0.186 4.134 4.320 0.001 0.000 0.217 416 A C 2.271 179.893 177.584 0.064 0.000 1.175 416 A CA 1.844 53.956 52.037 0.125 0.000 0.627 416 A CB -0.718 18.434 19.000 0.255 0.000 0.815 416 A HN 0.543 nan 8.150 nan 0.000 0.443 417 K N 0.280 120.697 120.400 0.029 0.000 2.155 417 K HA -0.086 4.235 4.320 0.001 0.000 0.203 417 K C 1.963 178.538 176.600 -0.042 0.000 1.052 417 K CA 1.454 57.751 56.287 0.017 0.000 0.948 417 K CB -0.099 32.409 32.500 0.013 0.000 0.728 417 K HN 0.592 nan 8.250 nan 0.000 0.448 418 S N -0.446 115.189 115.700 -0.109 0.000 2.527 418 S HA -0.033 4.438 4.470 0.001 0.000 0.222 418 S C 1.613 176.057 174.600 -0.260 0.000 0.985 418 S CA 0.523 58.633 58.200 -0.150 0.000 0.921 418 S CB 0.346 63.465 63.200 -0.136 0.000 0.772 418 S HN 0.316 nan 8.310 nan 0.000 0.529 419 E N 0.506 120.462 120.200 -0.408 0.000 2.216 419 E HA 0.245 4.596 4.350 0.001 0.000 0.192 419 E C 0.803 177.040 176.600 -0.605 0.000 0.973 419 E CA 0.700 56.705 56.400 -0.658 0.000 0.851 419 E CB -0.088 28.942 29.700 -1.118 0.000 0.804 419 E HN 0.548 nan 8.360 nan 0.000 0.477 420 F N -0.315 119.582 119.950 -0.089 0.000 2.680 420 F HA 0.265 4.792 4.527 -0.000 0.000 0.290 420 F C 0.433 176.213 175.800 -0.034 0.000 1.114 420 F CA -0.220 57.757 58.000 -0.039 0.000 1.333 420 F CB 0.364 39.353 39.000 -0.019 0.000 1.091 420 F HN -0.120 nan 8.300 nan 0.000 0.606 421 D N 1.723 122.190 120.400 0.112 0.000 2.494 421 D HA 0.152 4.793 4.640 0.001 0.000 0.217 421 D C -0.098 176.210 176.300 0.015 0.000 1.153 421 D CA 0.044 54.077 54.000 0.056 0.000 0.954 421 D CB 0.115 40.936 40.800 0.035 0.000 1.034 421 D HN -0.193 nan 8.370 nan 0.000 0.518 422 K N 0.000 120.411 120.400 0.019 0.000 2.780 422 K HA 0.000 4.320 4.320 0.001 0.000 0.191 422 K CA 0.000 56.286 56.287 -0.001 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