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 4rcr_1_L DATA FIRST_RESID 5 DATA SEQUENCE FERKYRVPGG TLVGGNLFDF WVGPFYVGFF GVATFFFAAL GIILIAWSAV DATA SEQUENCE LQGTWNPQLI SVYPPALEYG LGGAPLAKGG LWQIITICAT GAFVSWALRE DATA SEQUENCE VEICRKLGIG YHIPFAFAFA ILAYLTLVLF RPVMMGAWGY AFPYGIWTHL DATA SEQUENCE DWVSNTGYTY GNFHYNPAHM IAISFFFTNA LALALHGALV LSAANPEKGK DATA SEQUENCE EMRTPDHEDT FFRDLVGYSI GTLGIHRLGL LLSLSAVFFS ALCMIITGTI DATA SEQUENCE WFDQWVDWWQ WWVKLP 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.869 175.800 0.114 0.000 0.967 5 F CA 0.000 58.051 58.000 0.085 0.000 1.383 5 F CB 0.000 39.087 39.000 0.146 0.000 1.145 6 E N 0.847 121.357 120.200 0.516 0.000 4.094 6 E HA -0.452 3.897 4.350 -0.001 0.000 0.198 6 E C 1.919 178.659 176.600 0.233 0.000 1.264 6 E CA 2.900 59.528 56.400 0.381 0.000 2.118 6 E CB -0.772 28.924 29.700 -0.006 0.000 1.899 6 E HN 0.463 nan 8.360 nan 0.000 0.268 7 R N 0.201 120.730 120.500 0.048 0.000 2.370 7 R HA -0.291 4.049 4.340 -0.001 0.000 0.268 7 R C 2.254 178.514 176.300 -0.067 0.000 1.131 7 R CA 2.438 58.511 56.100 -0.046 0.000 0.997 7 R CB -0.529 29.747 30.300 -0.039 0.000 0.888 7 R HN 0.564 nan 8.270 nan 0.000 0.484 8 K N -1.458 118.898 120.400 -0.073 0.000 2.284 8 K HA -0.066 4.254 4.320 -0.001 0.000 0.198 8 K C 1.498 178.008 176.600 -0.151 0.000 1.048 8 K CA 0.999 57.182 56.287 -0.174 0.000 0.987 8 K CB -0.122 32.189 32.500 -0.315 0.000 0.800 8 K HN 0.265 nan 8.250 nan 0.000 0.486 9 Y N 1.961 122.244 120.300 -0.027 0.000 2.519 9 Y HA 0.161 4.711 4.550 -0.001 0.000 0.287 9 Y C 0.707 176.572 175.900 -0.058 0.000 1.128 9 Y CA -0.288 57.806 58.100 -0.010 0.000 1.282 9 Y CB 0.108 38.593 38.460 0.041 0.000 1.027 9 Y HN -0.180 nan 8.280 nan 0.000 0.551 10 R N 2.168 122.624 120.500 -0.072 0.000 2.893 10 R HA 0.228 4.567 4.340 -0.001 0.000 0.243 10 R C -0.807 175.381 176.300 -0.186 0.000 1.481 10 R CA -0.097 55.743 56.100 -0.432 0.000 1.250 10 R CB -0.494 29.388 30.300 -0.697 0.000 1.213 10 R HN 0.081 nan 8.270 nan 0.000 0.609 11 V N -0.395 119.547 119.914 0.047 0.000 2.509 11 V HA 0.336 4.456 4.120 -0.001 0.000 0.289 11 V C -2.422 173.779 176.094 0.178 0.000 1.026 11 V CA -2.655 59.699 62.300 0.090 0.000 0.872 11 V CB 1.672 33.527 31.823 0.053 0.000 1.017 11 V HN 0.333 nan 8.190 nan 0.000 0.436 12 P HA 0.238 nan 4.420 nan 0.000 0.265 12 P C 0.659 178.042 177.300 0.139 0.000 1.132 12 P CA 2.109 65.322 63.100 0.187 0.000 0.752 12 P CB -0.105 31.673 31.700 0.131 0.000 0.728 13 G N 1.155 110.033 108.800 0.130 0.000 2.541 13 G HA2 0.429 4.388 3.960 -0.001 0.000 0.686 13 G HA3 0.429 4.388 3.960 -0.001 0.000 0.686 13 G C 0.204 175.126 174.900 0.036 0.000 1.286 13 G CA 0.050 45.200 45.100 0.083 0.000 0.894 13 G HN 1.235 nan 8.290 nan 0.000 0.575 14 G N -2.089 106.730 108.800 0.033 0.000 2.205 14 G HA2 0.103 4.062 3.960 -0.001 0.000 0.180 14 G HA3 0.103 4.062 3.960 -0.001 0.000 0.180 14 G C 0.568 175.490 174.900 0.037 0.000 1.004 14 G CA 0.875 45.980 45.100 0.008 0.000 0.670 14 G HN 1.889 nan 8.290 nan 0.000 0.496 15 T N 2.478 117.074 114.554 0.070 0.000 2.751 15 T HA 0.203 4.553 4.350 -0.001 0.000 0.279 15 T C 1.715 176.448 174.700 0.054 0.000 0.941 15 T CA 0.183 62.341 62.100 0.097 0.000 1.192 15 T CB 0.465 69.398 68.868 0.110 0.000 0.883 15 T HN 0.269 nan 8.240 nan 0.000 0.534 16 L N 6.232 127.492 121.223 0.061 0.000 2.127 16 L HA 0.007 4.346 4.340 -0.001 0.000 0.211 16 L C 1.625 178.491 176.870 -0.007 0.000 1.089 16 L CA 1.787 56.650 54.840 0.038 0.000 0.757 16 L CB -0.534 41.575 42.059 0.082 0.000 0.899 16 L HN 0.577 nan 8.230 nan 0.000 0.434 17 V N -2.618 117.262 119.914 -0.056 0.000 4.732 17 V HA 0.256 4.375 4.120 -0.001 0.000 0.145 17 V C 1.976 177.941 176.094 -0.214 0.000 1.249 17 V CA 0.591 62.771 62.300 -0.200 0.000 1.164 17 V CB 0.006 31.584 31.823 -0.408 0.000 1.415 17 V HN 0.223 nan 8.190 nan 0.000 0.617 18 G N 0.401 109.025 108.800 -0.293 0.000 2.845 18 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.224 18 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.224 18 G C 1.569 176.488 174.900 0.032 0.000 1.073 18 G CA 2.070 47.059 45.100 -0.185 0.000 0.713 18 G HN 1.761 nan 8.290 nan 0.000 0.625 19 G N 0.243 109.058 108.800 0.025 0.000 2.686 19 G HA2 -0.455 3.504 3.960 -0.001 0.000 0.329 19 G HA3 -0.455 3.504 3.960 -0.001 0.000 0.329 19 G C 1.052 176.037 174.900 0.141 0.000 1.187 19 G CA 1.283 46.426 45.100 0.073 0.000 0.965 19 G HN 0.617 nan 8.290 nan 0.000 0.549 20 N N 0.281 119.085 118.700 0.174 0.000 2.684 20 N HA 0.210 4.950 4.740 -0.001 0.000 0.220 20 N C 1.979 177.643 175.510 0.255 0.000 1.037 20 N CA 0.975 54.141 53.050 0.194 0.000 0.975 20 N CB -0.543 38.024 38.487 0.135 0.000 1.426 20 N HN 0.706 nan 8.380 nan 0.000 0.450 21 L N -1.098 120.268 121.223 0.239 0.000 2.710 21 L HA -0.107 4.233 4.340 -0.001 0.000 0.233 21 L C 0.361 177.155 176.870 -0.127 0.000 1.181 21 L CA 1.531 56.422 54.840 0.084 0.000 0.812 21 L CB -0.959 41.146 42.059 0.077 0.000 0.941 21 L HN 0.060 nan 8.230 nan 0.000 0.454 22 F N -1.751 118.324 119.950 0.207 0.000 2.831 22 F HA 0.238 4.764 4.527 -0.001 0.000 0.334 22 F C 0.873 176.771 175.800 0.163 0.000 1.071 22 F CA -1.036 57.077 58.000 0.189 0.000 1.172 22 F CB 0.072 39.110 39.000 0.064 0.000 1.054 22 F HN -0.102 nan 8.300 nan 0.000 0.572 23 D N 2.057 122.695 120.400 0.397 0.000 2.441 23 D HA 0.264 4.904 4.640 -0.001 0.000 0.243 23 D C -0.551 176.066 176.300 0.530 0.000 1.257 23 D CA 0.588 54.837 54.000 0.415 0.000 1.027 23 D CB -0.421 40.578 40.800 0.332 0.000 1.084 23 D HN 0.157 nan 8.370 nan 0.000 0.514 24 F N 0.087 120.149 119.950 0.186 0.000 2.807 24 F HA 0.529 5.055 4.527 -0.001 0.000 0.316 24 F C -1.900 174.037 175.800 0.229 0.000 1.162 24 F CA -1.340 56.850 58.000 0.316 0.000 0.910 24 F CB 1.050 40.171 39.000 0.203 0.000 1.314 24 F HN 0.013 nan 8.300 nan 0.000 0.454 25 W N 3.285 124.791 121.300 0.342 0.000 2.416 25 W HA 0.448 5.108 4.660 -0.001 0.000 0.294 25 W C -0.819 175.840 176.519 0.234 0.000 0.966 25 W CA -1.075 56.385 57.345 0.192 0.000 1.686 25 W CB 1.799 31.372 29.460 0.188 0.000 1.612 25 W HN 0.356 nan 8.180 nan 0.000 0.420 26 V N 3.968 124.076 119.914 0.323 0.000 2.628 26 V HA -0.097 4.022 4.120 -0.001 0.000 0.282 26 V C 1.475 177.789 176.094 0.366 0.000 0.968 26 V CA 2.252 64.752 62.300 0.332 0.000 1.171 26 V CB -0.643 31.292 31.823 0.187 0.000 0.899 26 V HN 0.827 nan 8.190 nan 0.000 0.462 27 G N 7.850 116.838 108.800 0.313 0.000 2.660 27 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.338 27 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.338 27 G C -0.784 174.274 174.900 0.263 0.000 1.336 27 G CA 0.472 45.720 45.100 0.247 0.000 0.990 27 G HN 0.628 nan 8.290 nan 0.000 0.537 28 P HA 0.023 nan 4.420 nan 0.000 0.221 28 P C 0.470 177.621 177.300 -0.248 0.000 1.141 28 P CA 1.097 64.159 63.100 -0.064 0.000 0.794 28 P CB -0.093 31.492 31.700 -0.193 0.000 0.764 29 F N -1.782 118.257 119.950 0.148 0.000 2.415 29 F HA 0.281 4.808 4.527 -0.000 0.000 0.348 29 F C 0.570 176.378 175.800 0.014 0.000 1.119 29 F CA -1.297 56.741 58.000 0.062 0.000 1.069 29 F CB 0.154 39.148 39.000 -0.011 0.000 1.124 29 F HN -0.183 nan 8.300 nan 0.000 0.472 30 Y N 4.382 124.565 120.300 -0.195 0.000 2.486 30 Y HA 0.356 4.906 4.550 -0.001 0.000 0.348 30 Y C 0.546 176.215 175.900 -0.385 0.000 1.000 30 Y CA -0.741 57.010 58.100 -0.582 0.000 1.253 30 Y CB 0.285 38.212 38.460 -0.888 0.000 1.140 30 Y HN 0.480 nan 8.280 nan 0.000 0.526 31 V N 5.724 125.049 119.914 -0.981 0.000 2.245 31 V HA 0.012 4.132 4.120 -0.001 0.000 0.233 31 V C 1.405 177.019 176.094 -0.800 0.000 1.028 31 V CA 1.109 62.902 62.300 -0.845 0.000 0.991 31 V CB -1.657 29.359 31.823 -1.345 0.000 0.640 31 V HN 1.185 nan 8.190 nan 0.000 0.461 32 G N -0.367 107.943 108.800 -0.816 0.000 3.149 32 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.685 32 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.685 32 G C -0.190 174.651 174.900 -0.099 0.000 1.589 32 G CA 0.149 45.022 45.100 -0.378 0.000 1.187 32 G HN 1.061 nan 8.290 nan 0.000 0.604 33 F N 2.760 122.427 119.950 -0.472 0.000 2.619 33 F HA 0.261 4.788 4.527 -0.001 0.000 0.298 33 F C 1.114 176.469 175.800 -0.742 0.000 1.380 33 F CA 0.496 57.963 58.000 -0.889 0.000 1.468 33 F CB -0.707 37.430 39.000 -1.438 0.000 1.116 33 F HN 0.371 nan 8.300 nan 0.000 0.566 34 F N -1.432 118.473 119.950 -0.074 0.000 2.658 34 F HA 0.293 4.820 4.527 -0.001 0.000 0.293 34 F C 2.403 178.157 175.800 -0.075 0.000 0.986 34 F CA 0.589 58.541 58.000 -0.080 0.000 1.182 34 F CB -0.805 38.212 39.000 0.028 0.000 0.965 34 F HN -0.073 nan 8.300 nan 0.000 0.659 35 G N 0.394 109.230 108.800 0.060 0.000 2.422 35 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.218 35 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.218 35 G C 1.633 176.567 174.900 0.057 0.000 1.146 35 G CA 1.404 46.542 45.100 0.063 0.000 0.769 35 G HN 0.190 nan 8.290 nan 0.000 0.547 36 V N 1.382 121.272 119.914 -0.041 0.000 2.295 36 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 36 V C 3.252 179.300 176.094 -0.078 0.000 1.049 36 V CA 2.049 64.335 62.300 -0.025 0.000 1.024 36 V CB -0.824 31.047 31.823 0.081 0.000 0.648 36 V HN 0.456 nan 8.190 nan 0.000 0.447 37 A N -0.950 121.660 122.820 -0.352 0.000 1.930 37 A HA -0.166 4.154 4.320 -0.001 0.000 0.215 37 A C 2.380 179.937 177.584 -0.046 0.000 1.176 37 A CA 2.001 53.811 52.037 -0.379 0.000 0.632 37 A CB -0.915 17.628 19.000 -0.763 0.000 0.819 37 A HN 0.428 nan 8.150 nan 0.000 0.445 38 T N -0.699 113.904 114.554 0.081 0.000 2.737 38 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 38 T C 1.389 176.242 174.700 0.254 0.000 1.040 38 T CA 1.679 63.906 62.100 0.211 0.000 1.142 38 T CB -0.424 68.647 68.868 0.337 0.000 0.861 38 T HN 0.412 nan 8.240 nan 0.000 0.456 39 F N 1.154 121.161 119.950 0.095 0.000 1.990 39 F HA 0.040 4.567 4.527 -0.001 0.000 0.293 39 F C 1.785 177.701 175.800 0.194 0.000 1.244 39 F CA 0.664 58.728 58.000 0.106 0.000 1.153 39 F CB -1.322 37.728 39.000 0.083 0.000 0.975 39 F HN 0.193 nan 8.300 nan 0.000 0.492 40 F N -0.687 119.275 119.950 0.020 0.000 2.238 40 F HA -0.353 4.173 4.527 -0.001 0.000 0.294 40 F C 1.145 177.041 175.800 0.161 0.000 1.003 40 F CA 1.577 59.598 58.000 0.035 0.000 1.390 40 F CB -0.485 38.601 39.000 0.143 0.000 1.131 40 F HN 0.070 nan 8.300 nan 0.000 0.548 41 F N -1.674 118.250 119.950 -0.043 0.000 2.706 41 F HA 0.417 4.943 4.527 -0.001 0.000 0.313 41 F C 1.595 177.262 175.800 -0.222 0.000 1.096 41 F CA 0.252 58.188 58.000 -0.107 0.000 1.219 41 F CB -0.263 38.739 39.000 0.005 0.000 1.051 41 F HN -0.001 nan 8.300 nan 0.000 0.568 42 A N -0.650 122.099 122.820 -0.117 0.000 1.999 42 A HA 0.475 4.794 4.320 -0.001 0.000 0.200 42 A C 2.192 179.610 177.584 -0.276 0.000 1.363 42 A CA 0.895 52.807 52.037 -0.208 0.000 0.844 42 A CB -0.923 17.988 19.000 -0.148 0.000 0.954 42 A HN 0.108 nan 8.150 nan 0.000 0.481 43 A N 0.356 122.945 122.820 -0.386 0.000 1.844 43 A HA -0.134 4.185 4.320 -0.001 0.000 0.214 43 A C 1.783 179.175 177.584 -0.320 0.000 1.217 43 A CA 1.785 53.579 52.037 -0.405 0.000 0.644 43 A CB -1.256 17.386 19.000 -0.598 0.000 0.850 43 A HN 0.658 nan 8.150 nan 0.000 0.456 44 L N 0.022 121.014 121.223 -0.384 0.000 2.588 44 L HA -0.209 4.131 4.340 -0.001 0.000 0.229 44 L C 2.131 178.809 176.870 -0.319 0.000 1.158 44 L CA 1.688 56.299 54.840 -0.381 0.000 0.803 44 L CB -0.639 41.076 42.059 -0.572 0.000 0.926 44 L HN 0.552 nan 8.230 nan 0.000 0.450 45 G N -0.846 107.777 108.800 -0.294 0.000 2.599 45 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.210 45 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.210 45 G C 1.416 176.201 174.900 -0.192 0.000 1.177 45 G CA 0.417 45.358 45.100 -0.266 0.000 0.835 45 G HN 0.500 nan 8.290 nan 0.000 0.575 46 I N -1.146 119.321 120.570 -0.171 0.000 2.928 46 I HA 0.195 4.364 4.170 -0.001 0.000 0.266 46 I C 2.226 178.304 176.117 -0.065 0.000 1.234 46 I CA 0.451 61.683 61.300 -0.113 0.000 1.483 46 I CB -0.060 37.871 38.000 -0.115 0.000 1.097 46 I HN 0.127 nan 8.210 nan 0.000 0.455 47 I N 1.400 121.917 120.570 -0.089 0.000 2.087 47 I HA -0.267 3.903 4.170 -0.001 0.000 0.231 47 I C 2.575 178.718 176.117 0.044 0.000 1.058 47 I CA 1.860 63.146 61.300 -0.023 0.000 1.328 47 I CB -0.298 37.661 38.000 -0.069 0.000 1.079 47 I HN 0.393 nan 8.210 nan 0.000 0.397 48 L N -0.033 121.174 121.223 -0.027 0.000 2.103 48 L HA -0.279 4.060 4.340 -0.001 0.000 0.215 48 L C 2.284 179.079 176.870 -0.126 0.000 1.080 48 L CA 1.927 56.715 54.840 -0.087 0.000 0.764 48 L CB -1.205 40.715 42.059 -0.231 0.000 0.890 48 L HN 0.270 nan 8.230 nan 0.000 0.435 49 I N 0.466 120.988 120.570 -0.080 0.000 2.054 49 I HA -0.285 3.884 4.170 -0.001 0.000 0.231 49 I C 2.729 178.888 176.117 0.070 0.000 1.052 49 I CA 1.796 63.073 61.300 -0.039 0.000 1.320 49 I CB -0.930 37.045 38.000 -0.040 0.000 1.063 49 I HN 0.468 nan 8.210 nan 0.000 0.393 50 A N 0.694 123.568 122.820 0.090 0.000 2.038 50 A HA -0.303 4.017 4.320 -0.001 0.000 0.224 50 A C 2.084 179.853 177.584 0.309 0.000 1.190 50 A CA 2.241 54.375 52.037 0.162 0.000 0.668 50 A CB -1.631 17.433 19.000 0.106 0.000 0.820 50 A HN 0.836 nan 8.150 nan 0.000 0.474 51 W N 0.892 122.233 121.300 0.068 0.000 2.468 51 W HA -0.044 4.616 4.660 0.000 0.000 0.262 51 W C 1.838 178.401 176.519 0.075 0.000 1.241 51 W CA 1.196 58.577 57.345 0.060 0.000 1.232 51 W CB -0.991 28.479 29.460 0.018 0.000 1.124 51 W HN 0.290 nan 8.180 nan 0.000 0.597 52 S N 0.173 116.086 115.700 0.355 0.000 2.427 52 S HA 0.168 4.638 4.470 -0.001 0.000 0.224 52 S C 1.938 176.703 174.600 0.275 0.000 1.047 52 S CA 0.785 59.126 58.200 0.235 0.000 0.953 52 S CB -0.473 62.738 63.200 0.018 0.000 0.824 52 S HN 0.231 nan 8.310 nan 0.000 0.502 53 A N 0.695 123.709 122.820 0.323 0.000 2.239 53 A HA 0.170 4.489 4.320 -0.001 0.000 0.209 53 A C 1.808 179.696 177.584 0.508 0.000 1.171 53 A CA 0.485 52.779 52.037 0.428 0.000 0.768 53 A CB -0.346 18.916 19.000 0.437 0.000 0.790 53 A HN 0.323 nan 8.150 nan 0.000 0.478 54 V N -0.597 119.523 119.914 0.343 0.000 2.365 54 V HA -0.091 4.029 4.120 -0.001 0.000 0.232 54 V C 2.258 178.367 176.094 0.024 0.000 1.065 54 V CA 1.085 63.413 62.300 0.046 0.000 1.054 54 V CB -0.572 31.287 31.823 0.060 0.000 0.685 54 V HN 0.555 nan 8.190 nan 0.000 0.480 55 L N 0.470 121.774 121.223 0.135 0.000 2.256 55 L HA -0.355 3.985 4.340 -0.001 0.000 0.218 55 L C 2.474 179.383 176.870 0.065 0.000 1.089 55 L CA 2.102 57.016 54.840 0.124 0.000 0.777 55 L CB -0.448 41.795 42.059 0.307 0.000 0.890 55 L HN 0.583 nan 8.230 nan 0.000 0.439 56 Q N -0.860 118.987 119.800 0.078 0.000 2.472 56 Q HA -0.053 4.287 4.340 -0.001 0.000 0.208 56 Q C 1.545 177.544 176.000 -0.002 0.000 0.958 56 Q CA 0.733 56.567 55.803 0.052 0.000 0.932 56 Q CB 0.206 29.011 28.738 0.111 0.000 1.007 56 Q HN 0.655 nan 8.270 nan 0.000 0.508 57 G N 0.586 109.350 108.800 -0.059 0.000 5.206 57 G HA2 -0.446 3.514 3.960 -0.001 0.000 0.328 57 G HA3 -0.446 3.514 3.960 -0.001 0.000 0.328 57 G C 0.496 175.273 174.900 -0.205 0.000 1.382 57 G CA 0.787 45.804 45.100 -0.139 0.000 0.994 57 G HN 0.496 nan 8.290 nan 0.000 0.800 58 T N 0.292 114.798 114.554 -0.079 0.000 2.625 58 T HA 0.368 4.718 4.350 -0.001 0.000 0.357 58 T C 0.899 175.718 174.700 0.197 0.000 1.053 58 T CA 2.745 64.849 62.100 0.006 0.000 1.037 58 T CB 0.266 69.170 68.868 0.061 0.000 1.123 58 T HN 1.762 nan 8.240 nan 0.000 0.520 59 W N -0.454 120.863 121.300 0.029 0.000 4.484 59 W HA 0.290 4.950 4.660 -0.001 0.000 0.170 59 W C -0.651 175.891 176.519 0.039 0.000 3.472 59 W CA 0.567 57.936 57.345 0.040 0.000 1.138 59 W CB -1.277 28.209 29.460 0.044 0.000 2.115 59 W HN 0.773 nan 8.180 nan 0.000 0.350 60 N N 2.839 121.649 118.700 0.182 0.000 2.422 60 N HA -0.135 4.604 4.740 -0.001 0.000 0.289 60 N C -1.536 173.963 175.510 -0.019 0.000 1.385 60 N CA 1.204 54.282 53.050 0.047 0.000 0.639 60 N CB -0.847 37.699 38.487 0.099 0.000 0.914 60 N HN 0.145 nan 8.380 nan 0.000 0.516 61 P HA -0.356 nan 4.420 nan 0.000 0.237 61 P C 1.208 178.513 177.300 0.009 0.000 1.091 61 P CA 2.479 65.526 63.100 -0.088 0.000 1.015 61 P CB 0.011 31.673 31.700 -0.063 0.000 0.745 62 Q N -1.553 118.278 119.800 0.051 0.000 2.061 62 Q HA -0.107 4.233 4.340 -0.001 0.000 0.204 62 Q C 1.694 177.763 176.000 0.115 0.000 0.984 62 Q CA 1.633 57.507 55.803 0.118 0.000 0.846 62 Q CB -0.478 28.319 28.738 0.098 0.000 0.902 62 Q HN 0.329 nan 8.270 nan 0.000 0.421 63 L N -0.892 120.388 121.223 0.095 0.000 3.184 63 L HA 0.321 4.660 4.340 -0.001 0.000 0.283 63 L C -0.286 176.673 176.870 0.148 0.000 1.218 63 L CA -0.575 54.331 54.840 0.110 0.000 1.028 63 L CB 0.323 42.427 42.059 0.075 0.000 1.400 63 L HN 0.086 nan 8.230 nan 0.000 0.591 64 I N -0.125 120.534 120.570 0.149 0.000 2.556 64 I HA 0.527 4.697 4.170 -0.001 0.000 0.284 64 I C 0.215 176.435 176.117 0.172 0.000 1.114 64 I CA 0.242 61.654 61.300 0.187 0.000 1.418 64 I CB 0.800 38.901 38.000 0.168 0.000 1.394 64 I HN 0.109 nan 8.210 nan 0.000 0.552 65 S N 5.543 121.374 115.700 0.218 0.000 2.579 65 S HA 0.883 5.352 4.470 -0.001 0.000 0.272 65 S C -1.544 173.254 174.600 0.331 0.000 1.141 65 S CA -0.550 57.817 58.200 0.279 0.000 0.843 65 S CB 1.397 64.849 63.200 0.419 0.000 1.122 65 S HN 0.661 nan 8.310 nan 0.000 0.468 66 V N 3.904 124.010 119.914 0.320 0.000 2.612 66 V HA 0.573 4.692 4.120 -0.001 0.000 0.301 66 V C -1.793 174.430 176.094 0.215 0.000 1.059 66 V CA -0.703 61.780 62.300 0.305 0.000 0.886 66 V CB 1.165 33.139 31.823 0.252 0.000 1.007 66 V HN 0.831 nan 8.190 nan 0.000 0.426 67 Y N 5.020 125.236 120.300 -0.139 0.000 2.524 67 Y HA 0.768 5.317 4.550 -0.001 0.000 0.344 67 Y C -2.217 173.314 175.900 -0.616 0.000 1.012 67 Y CA -3.372 54.539 58.100 -0.316 0.000 1.068 67 Y CB 1.584 39.929 38.460 -0.192 0.000 1.249 67 Y HN 0.377 nan 8.280 nan 0.000 0.468 68 P HA 0.295 nan 4.420 nan 0.000 0.312 68 P C -2.741 174.132 177.300 -0.712 0.000 1.308 68 P CA -2.137 59.999 63.100 -1.607 0.000 0.743 68 P CB 0.623 30.788 31.700 -2.559 0.000 1.364 69 P HA 0.184 nan 4.420 nan 0.000 0.273 69 P C -0.323 176.874 177.300 -0.171 0.000 1.428 69 P CA 0.014 62.877 63.100 -0.394 0.000 0.995 69 P CB -0.573 30.923 31.700 -0.340 0.000 1.286 70 A N 4.977 127.711 122.820 -0.143 0.000 2.550 70 A HA 0.098 4.418 4.320 -0.001 0.000 0.263 70 A C 0.612 178.209 177.584 0.022 0.000 1.065 70 A CA 0.378 52.379 52.037 -0.059 0.000 0.786 70 A CB -1.289 17.679 19.000 -0.053 0.000 0.985 70 A HN 0.503 nan 8.150 nan 0.000 0.518 71 L N 0.005 121.225 121.223 -0.005 0.000 6.859 71 L HA -0.370 3.969 4.340 -0.001 0.000 0.060 71 L C 2.192 179.091 176.870 0.048 0.000 1.442 71 L CA 1.934 56.774 54.840 0.000 0.000 1.727 71 L CB -0.687 41.345 42.059 -0.045 0.000 2.650 71 L HN 1.059 nan 8.230 nan 0.000 1.052 72 E N -0.476 119.728 120.200 0.008 0.000 2.558 72 E HA -0.354 3.996 4.350 -0.001 0.000 0.236 72 E C 1.567 178.161 176.600 -0.010 0.000 1.181 72 E CA 2.200 58.593 56.400 -0.013 0.000 0.911 72 E CB -1.165 28.510 29.700 -0.042 0.000 0.800 72 E HN 0.689 nan 8.360 nan 0.000 0.518 73 Y N 1.289 121.562 120.300 -0.046 0.000 2.241 73 Y HA -0.046 4.504 4.550 -0.001 0.000 0.286 73 Y C 1.533 177.411 175.900 -0.036 0.000 1.166 73 Y CA 2.039 60.119 58.100 -0.034 0.000 1.203 73 Y CB -0.219 38.225 38.460 -0.026 0.000 0.977 73 Y HN 0.437 nan 8.280 nan 0.000 0.529 74 G N -1.766 107.116 108.800 0.137 0.000 2.384 74 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.668 74 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.668 74 G C -0.058 174.781 174.900 -0.101 0.000 1.280 74 G CA -0.266 44.841 45.100 0.011 0.000 0.992 74 G HN 0.155 nan 8.290 nan 0.000 0.512 75 L N 0.930 121.993 121.223 -0.266 0.000 2.200 75 L HA 0.292 4.632 4.340 -0.001 0.000 0.200 75 L C 2.328 178.906 176.870 -0.487 0.000 1.072 75 L CA 1.108 55.526 54.840 -0.703 0.000 0.787 75 L CB -0.734 40.948 42.059 -0.628 0.000 0.957 75 L HN 0.854 nan 8.230 nan 0.000 0.459 76 G N -0.755 107.926 108.800 -0.198 0.000 2.664 76 G HA2 0.363 4.322 3.960 -0.001 0.000 0.242 76 G HA3 0.363 4.322 3.960 -0.001 0.000 0.242 76 G C 0.668 175.631 174.900 0.106 0.000 1.225 76 G CA 0.327 45.411 45.100 -0.027 0.000 0.849 76 G HN 0.492 nan 8.290 nan 0.000 0.581 77 G N 0.115 109.008 108.800 0.155 0.000 2.536 77 G HA2 0.291 4.250 3.960 -0.001 0.000 0.280 77 G HA3 0.291 4.250 3.960 -0.001 0.000 0.280 77 G C 0.839 175.886 174.900 0.244 0.000 1.152 77 G CA 1.858 47.087 45.100 0.215 0.000 0.970 77 G HN 2.856 nan 8.290 nan 0.000 0.549 78 A N -0.849 122.148 122.820 0.295 0.000 2.648 78 A HA 0.319 4.638 4.320 -0.001 0.000 0.680 78 A C -1.741 175.838 177.584 -0.009 0.000 0.505 78 A CA 2.047 54.056 52.037 -0.047 0.000 0.541 78 A CB -1.051 17.593 19.000 -0.593 0.000 3.848 78 A HN 2.051 nan 8.150 nan 0.000 0.550 79 P HA 0.546 nan 4.420 nan 0.000 0.319 79 P C -0.201 177.073 177.300 -0.042 0.000 1.486 79 P CA -0.744 62.352 63.100 -0.006 0.000 1.201 79 P CB 1.436 33.169 31.700 0.055 0.000 1.579 80 L N 0.265 121.480 121.223 -0.014 0.000 4.213 80 L HA 0.417 4.757 4.340 -0.001 0.000 0.258 80 L C 0.698 177.548 176.870 -0.033 0.000 1.447 80 L CA 1.433 56.234 54.840 -0.065 0.000 1.010 80 L CB -1.452 40.550 42.059 -0.095 0.000 1.490 80 L HN 0.468 nan 8.230 nan 0.000 0.420 81 A N -0.787 122.006 122.820 -0.045 0.000 1.602 81 A HA 0.094 4.414 4.320 -0.001 0.000 0.198 81 A C 1.845 179.383 177.584 -0.078 0.000 1.957 81 A CA 0.087 52.111 52.037 -0.022 0.000 1.550 81 A CB -0.338 18.691 19.000 0.049 0.000 1.537 81 A HN 0.227 nan 8.150 nan 0.000 0.312 82 K N 0.482 120.803 120.400 -0.131 0.000 2.242 82 K HA 0.165 4.484 4.320 -0.001 0.000 0.200 82 K C 1.376 177.780 176.600 -0.326 0.000 1.050 82 K CA 1.372 57.523 56.287 -0.226 0.000 0.981 82 K CB 0.175 32.535 32.500 -0.234 0.000 0.795 82 K HN 0.431 nan 8.250 nan 0.000 0.477 83 G N -0.278 108.333 108.800 -0.314 0.000 2.968 83 G HA2 0.289 4.249 3.960 -0.001 0.000 0.206 83 G HA3 0.289 4.249 3.960 -0.001 0.000 0.206 83 G C 0.968 175.832 174.900 -0.061 0.000 2.051 83 G CA 0.401 45.354 45.100 -0.245 0.000 0.773 83 G HN 0.343 nan 8.290 nan 0.000 0.741 84 G N 0.953 109.750 108.800 -0.005 0.000 2.990 84 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.359 84 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.359 84 G C 1.498 176.378 174.900 -0.033 0.000 0.951 84 G CA 1.469 46.561 45.100 -0.014 0.000 0.794 84 G HN 0.685 nan 8.290 nan 0.000 0.982 85 L N -0.183 120.934 121.223 -0.176 0.000 2.435 85 L HA -0.166 4.173 4.340 -0.001 0.000 0.220 85 L C 2.119 178.964 176.870 -0.040 0.000 1.108 85 L CA 2.381 57.074 54.840 -0.245 0.000 0.786 85 L CB -1.616 40.188 42.059 -0.424 0.000 0.894 85 L HN 0.716 nan 8.230 nan 0.000 0.442 86 W N 0.175 121.357 121.300 -0.197 0.000 2.681 86 W HA -0.079 4.581 4.660 -0.001 0.000 0.311 86 W C 2.558 178.952 176.519 -0.208 0.000 1.100 86 W CA 0.937 58.174 57.345 -0.181 0.000 1.504 86 W CB -0.406 28.910 29.460 -0.240 0.000 1.201 86 W HN 0.024 nan 8.180 nan 0.000 0.488 87 Q N 0.388 120.617 119.800 0.716 0.000 1.964 87 Q HA -0.398 3.942 4.340 -0.001 0.000 0.396 87 Q C 1.844 177.648 176.000 -0.327 0.000 1.041 87 Q CA 4.211 60.027 55.803 0.020 0.000 0.885 87 Q CB -1.255 27.593 28.738 0.182 0.000 0.948 87 Q HN 0.535 nan 8.270 nan 0.000 0.452 88 I N -0.465 119.995 120.570 -0.184 0.000 2.121 88 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 88 I C 2.315 178.253 176.117 -0.298 0.000 1.047 88 I CA 1.843 63.006 61.300 -0.228 0.000 1.308 88 I CB -0.609 37.273 38.000 -0.198 0.000 1.015 88 I HN 0.352 nan 8.210 nan 0.000 0.410 89 I N -0.158 120.249 120.570 -0.272 0.000 2.657 89 I HA -0.272 3.898 4.170 -0.001 0.000 0.261 89 I C 2.457 178.392 176.117 -0.304 0.000 1.212 89 I CA 1.375 62.525 61.300 -0.250 0.000 1.453 89 I CB -0.247 37.677 38.000 -0.128 0.000 1.092 89 I HN 0.358 nan 8.210 nan 0.000 0.452 90 T N 0.425 114.719 114.554 -0.433 0.000 2.814 90 T HA 0.041 4.390 4.350 -0.001 0.000 0.254 90 T C 1.743 176.246 174.700 -0.328 0.000 1.037 90 T CA 0.632 62.438 62.100 -0.490 0.000 1.143 90 T CB 0.037 68.263 68.868 -1.069 0.000 0.866 90 T HN 0.165 nan 8.240 nan 0.000 0.431 91 I N 1.208 121.571 120.570 -0.345 0.000 3.055 91 I HA -0.153 4.017 4.170 -0.001 0.000 0.277 91 I C 1.673 177.673 176.117 -0.195 0.000 1.306 91 I CA 0.691 61.860 61.300 -0.219 0.000 1.426 91 I CB -0.736 37.130 38.000 -0.223 0.000 1.081 91 I HN 0.420 nan 8.210 nan 0.000 0.502 92 C N -0.260 118.887 119.300 -0.256 0.000 2.935 92 C HA 0.310 4.770 4.460 -0.001 0.000 0.308 92 C C 2.719 177.570 174.990 -0.231 0.000 1.263 92 C CA 0.457 59.294 59.018 -0.302 0.000 1.738 92 C CB -0.118 27.384 27.740 -0.398 0.000 2.237 92 C HN 0.593 nan 8.230 nan 0.000 0.600 93 A N 0.186 122.844 122.820 -0.269 0.000 1.864 93 A HA -0.005 4.315 4.320 -0.001 0.000 0.213 93 A C 1.776 179.405 177.584 0.076 0.000 1.266 93 A CA 1.397 53.158 52.037 -0.459 0.000 0.612 93 A CB -1.398 17.277 19.000 -0.542 0.000 0.940 93 A HN 0.359 nan 8.150 nan 0.000 0.463 94 T N 0.517 115.257 114.554 0.309 0.000 3.888 94 T HA 0.211 4.560 4.350 -0.001 0.000 0.266 94 T C 0.971 175.810 174.700 0.231 0.000 1.185 94 T CA 1.072 63.361 62.100 0.316 0.000 0.993 94 T CB -0.694 68.232 68.868 0.097 0.000 1.014 94 T HN 0.784 nan 8.240 nan 0.000 0.593 95 G N -0.671 108.285 108.800 0.259 0.000 3.851 95 G HA2 0.291 4.251 3.960 -0.001 0.000 0.194 95 G HA3 0.291 4.251 3.960 -0.001 0.000 0.194 95 G C 1.214 176.277 174.900 0.272 0.000 1.402 95 G CA 0.394 45.678 45.100 0.307 0.000 0.901 95 G HN 0.394 nan 8.290 nan 0.000 0.685 96 A N 0.600 123.562 122.820 0.237 0.000 1.929 96 A HA 0.367 4.686 4.320 -0.001 0.000 0.216 96 A C 2.016 179.700 177.584 0.166 0.000 1.176 96 A CA 1.430 53.537 52.037 0.117 0.000 0.628 96 A CB -0.492 18.415 19.000 -0.155 0.000 0.816 96 A HN 0.250 nan 8.150 nan 0.000 0.444 97 F N -0.378 119.624 119.950 0.087 0.000 2.039 97 F HA -0.088 4.439 4.527 -0.000 0.000 0.294 97 F C 2.496 178.474 175.800 0.297 0.000 1.130 97 F CA 1.092 59.172 58.000 0.133 0.000 1.189 97 F CB -1.211 37.763 39.000 -0.044 0.000 0.983 97 F HN 0.004 nan 8.300 nan 0.000 0.471 98 V N -0.067 120.089 119.914 0.403 0.000 2.380 98 V HA -0.325 3.795 4.120 -0.001 0.000 0.251 98 V C 2.621 178.879 176.094 0.273 0.000 1.063 98 V CA 2.240 64.708 62.300 0.280 0.000 1.055 98 V CB -0.890 31.054 31.823 0.202 0.000 0.657 98 V HN 0.534 nan 8.190 nan 0.000 0.455 99 S N -0.973 114.907 115.700 0.300 0.000 2.447 99 S HA -0.217 4.253 4.470 -0.001 0.000 0.233 99 S C 1.746 176.569 174.600 0.372 0.000 1.006 99 S CA 1.517 59.922 58.200 0.341 0.000 0.957 99 S CB -0.358 62.968 63.200 0.210 0.000 0.773 99 S HN 0.834 nan 8.310 nan 0.000 0.507 100 W N 1.881 123.282 121.300 0.168 0.000 2.601 100 W HA 0.250 4.910 4.660 -0.001 0.000 0.292 100 W C 2.148 178.670 176.519 0.005 0.000 1.153 100 W CA 0.737 58.146 57.345 0.106 0.000 1.448 100 W CB -0.857 28.692 29.460 0.149 0.000 1.113 100 W HN 0.363 nan 8.180 nan 0.000 0.548 101 A N 2.902 125.994 122.820 0.452 0.000 1.893 101 A HA -0.328 3.992 4.320 -0.001 0.000 0.222 101 A C 2.268 179.821 177.584 -0.053 0.000 1.309 101 A CA 3.222 55.404 52.037 0.242 0.000 0.681 101 A CB -1.404 17.916 19.000 0.533 0.000 0.842 101 A HN 0.378 nan 8.150 nan 0.000 0.468 102 L N -1.047 120.085 121.223 -0.151 0.000 1.978 102 L HA -0.280 4.059 4.340 -0.001 0.000 0.218 102 L C 2.747 179.347 176.870 -0.449 0.000 1.075 102 L CA 2.636 57.181 54.840 -0.492 0.000 0.767 102 L CB -1.346 40.063 42.059 -1.083 0.000 0.890 102 L HN 0.670 nan 8.230 nan 0.000 0.434 103 R N 0.317 120.626 120.500 -0.320 0.000 2.154 103 R HA -0.198 4.142 4.340 -0.001 0.000 0.248 103 R C 2.094 178.253 176.300 -0.236 0.000 1.155 103 R CA 1.535 57.540 56.100 -0.159 0.000 0.979 103 R CB -0.038 30.215 30.300 -0.079 0.000 0.869 103 R HN 0.498 nan 8.270 nan 0.000 0.452 104 E N -0.127 119.889 120.200 -0.306 0.000 2.015 104 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 104 E C 2.080 178.583 176.600 -0.162 0.000 0.991 104 E CA 1.695 57.928 56.400 -0.278 0.000 0.802 104 E CB -0.192 29.330 29.700 -0.297 0.000 0.759 104 E HN 0.192 nan 8.360 nan 0.000 0.447 105 V N 2.418 122.250 119.914 -0.135 0.000 2.220 105 V HA -0.352 3.768 4.120 -0.001 0.000 0.250 105 V C 2.230 178.281 176.094 -0.072 0.000 1.053 105 V CA 2.358 64.602 62.300 -0.093 0.000 1.019 105 V CB -0.992 30.775 31.823 -0.094 0.000 0.646 105 V HN 0.278 nan 8.190 nan 0.000 0.455 106 E N 0.122 120.286 120.200 -0.060 0.000 2.197 106 E HA -0.276 4.074 4.350 -0.001 0.000 0.205 106 E C 2.062 178.663 176.600 0.002 0.000 1.029 106 E CA 2.222 58.640 56.400 0.030 0.000 0.828 106 E CB -0.416 29.378 29.700 0.156 0.000 0.737 106 E HN 0.756 nan 8.360 nan 0.000 0.464 107 I N 0.269 120.816 120.570 -0.038 0.000 2.235 107 I HA -0.205 3.965 4.170 -0.001 0.000 0.241 107 I C 2.628 178.680 176.117 -0.108 0.000 1.085 107 I CA 0.525 61.758 61.300 -0.111 0.000 1.378 107 I CB -1.210 36.726 38.000 -0.106 0.000 1.076 107 I HN 0.133 nan 8.210 nan 0.000 0.415 108 C N 1.410 120.664 119.300 -0.077 0.000 3.731 108 C HA -0.202 4.258 4.460 -0.001 0.000 0.291 108 C C 2.748 177.717 174.990 -0.036 0.000 1.186 108 C CA 1.055 60.044 59.018 -0.047 0.000 1.830 108 C CB -1.230 26.490 27.740 -0.032 0.000 1.914 108 C HN 0.511 nan 8.230 nan 0.000 0.398 109 R N 1.506 121.990 120.500 -0.027 0.000 2.335 109 R HA -0.324 4.015 4.340 -0.001 0.000 0.224 109 R C 2.002 178.292 176.300 -0.018 0.000 1.071 109 R CA 2.907 58.997 56.100 -0.016 0.000 0.786 109 R CB -0.828 29.465 30.300 -0.012 0.000 0.969 109 R HN 0.831 nan 8.270 nan 0.000 0.375 110 K N -0.347 120.029 120.400 -0.040 0.000 2.025 110 K HA -0.114 4.206 4.320 -0.001 0.000 0.207 110 K C 1.803 178.404 176.600 0.001 0.000 1.049 110 K CA 1.741 58.010 56.287 -0.030 0.000 0.933 110 K CB -0.575 31.879 32.500 -0.076 0.000 0.714 110 K HN 0.237 nan 8.250 nan 0.000 0.438 111 L N 0.532 121.744 121.223 -0.019 0.000 2.651 111 L HA 0.038 4.378 4.340 -0.001 0.000 0.236 111 L C 1.228 178.119 176.870 0.035 0.000 1.173 111 L CA 1.853 56.697 54.840 0.006 0.000 0.843 111 L CB -0.678 41.358 42.059 -0.039 0.000 0.964 111 L HN 0.704 nan 8.230 nan 0.000 0.454 112 G N -1.296 107.523 108.800 0.032 0.000 4.365 112 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.214 112 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.214 112 G C 0.666 175.578 174.900 0.020 0.000 1.450 112 G CA 0.050 45.172 45.100 0.037 0.000 0.937 112 G HN 0.228 nan 8.290 nan 0.000 0.625 113 I N 2.332 122.913 120.570 0.018 0.000 3.462 113 I HA 0.050 4.219 4.170 -0.001 0.000 0.204 113 I C 1.881 178.015 176.117 0.029 0.000 1.400 113 I CA 1.938 63.251 61.300 0.021 0.000 0.939 113 I CB -1.169 36.837 38.000 0.011 0.000 1.632 113 I HN 0.950 nan 8.210 nan 0.000 0.938 114 G N -0.596 108.242 108.800 0.064 0.000 2.820 114 G HA2 0.383 4.342 3.960 -0.001 0.000 0.291 114 G HA3 0.383 4.342 3.960 -0.001 0.000 0.291 114 G C 0.158 175.097 174.900 0.066 0.000 1.323 114 G CA 0.193 45.329 45.100 0.060 0.000 1.055 114 G HN 0.636 nan 8.290 nan 0.000 0.520 115 Y N 0.116 120.204 120.300 -0.354 0.000 2.263 115 Y HA -0.113 4.437 4.550 -0.001 0.000 0.292 115 Y C 2.331 178.110 175.900 -0.202 0.000 1.130 115 Y CA 2.235 60.133 58.100 -0.335 0.000 1.179 115 Y CB -1.037 37.214 38.460 -0.349 0.000 0.998 115 Y HN 0.526 nan 8.280 nan 0.000 0.532 116 H N -0.508 118.526 119.070 -0.060 0.000 2.512 116 H HA 0.117 4.672 4.556 -0.001 0.000 0.279 116 H C 1.862 177.169 175.328 -0.035 0.000 0.999 116 H CA 0.723 56.619 56.048 -0.253 0.000 1.283 116 H CB -1.410 28.241 29.762 -0.186 0.000 1.421 116 H HN 0.419 nan 8.280 nan 0.000 0.554 117 I N 1.467 122.151 120.570 0.189 0.000 2.099 117 I HA -0.155 4.015 4.170 -0.001 0.000 0.239 117 I C -0.467 175.745 176.117 0.157 0.000 1.066 117 I CA 1.275 62.654 61.300 0.130 0.000 1.324 117 I CB -1.515 36.518 38.000 0.055 0.000 1.037 117 I HN 0.190 nan 8.210 nan 0.000 0.401 118 P HA -0.216 nan 4.420 nan 0.000 0.218 118 P C 1.701 179.143 177.300 0.237 0.000 1.146 118 P CA 1.354 64.533 63.100 0.131 0.000 0.813 118 P CB -0.140 31.579 31.700 0.031 0.000 0.778 119 F N 0.626 120.564 119.950 -0.020 0.000 2.128 119 F HA 0.023 4.549 4.527 -0.001 0.000 0.295 119 F C 2.072 177.951 175.800 0.131 0.000 1.100 119 F CA 1.159 59.160 58.000 0.001 0.000 1.260 119 F CB -1.228 37.664 39.000 -0.180 0.000 1.009 119 F HN -0.130 nan 8.300 nan 0.000 0.476 120 A N 0.778 123.857 122.820 0.432 0.000 1.892 120 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 120 A C 2.236 179.900 177.584 0.133 0.000 1.188 120 A CA 1.947 54.073 52.037 0.148 0.000 0.631 120 A CB -1.883 17.251 19.000 0.224 0.000 0.822 120 A HN 0.662 nan 8.150 nan 0.000 0.447 121 F N 0.891 120.873 119.950 0.054 0.000 2.325 121 F HA 0.204 4.730 4.527 -0.001 0.000 0.299 121 F C 2.184 178.010 175.800 0.043 0.000 1.090 121 F CA 0.768 58.799 58.000 0.052 0.000 1.392 121 F CB -0.462 38.588 39.000 0.083 0.000 1.053 121 F HN 0.207 nan 8.300 nan 0.000 0.521 122 A N -0.042 122.825 122.820 0.079 0.000 2.194 122 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 122 A C 1.841 179.343 177.584 -0.137 0.000 1.162 122 A CA 1.585 53.576 52.037 -0.077 0.000 0.674 122 A CB -1.469 17.536 19.000 0.007 0.000 0.789 122 A HN 0.494 nan 8.150 nan 0.000 0.470 123 F N -0.564 119.217 119.950 -0.282 0.000 2.219 123 F HA 0.144 4.670 4.527 -0.001 0.000 0.294 123 F C 2.654 178.329 175.800 -0.207 0.000 1.086 123 F CA 0.493 58.362 58.000 -0.218 0.000 1.330 123 F CB -0.639 38.241 39.000 -0.200 0.000 1.047 123 F HN 0.241 nan 8.300 nan 0.000 0.495 124 A N 0.676 123.430 122.820 -0.110 0.000 1.865 124 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 124 A C 2.144 179.516 177.584 -0.353 0.000 1.191 124 A CA 1.720 53.622 52.037 -0.225 0.000 0.623 124 A CB -1.410 17.421 19.000 -0.282 0.000 0.826 124 A HN 0.481 nan 8.150 nan 0.000 0.444 125 I N -2.039 118.160 120.570 -0.618 0.000 3.369 125 I HA -0.023 4.146 4.170 -0.001 0.000 0.288 125 I C 1.161 177.184 176.117 -0.157 0.000 1.321 125 I CA 0.749 61.741 61.300 -0.513 0.000 1.358 125 I CB 0.057 37.660 38.000 -0.662 0.000 1.038 125 I HN 0.248 nan 8.210 nan 0.000 0.516 126 L N 0.422 121.554 121.223 -0.152 0.000 2.653 126 L HA 0.372 4.712 4.340 -0.001 0.000 0.230 126 L C 2.484 179.339 176.870 -0.024 0.000 1.055 126 L CA 1.401 56.189 54.840 -0.086 0.000 0.880 126 L CB -0.457 41.459 42.059 -0.238 0.000 1.195 126 L HN 0.305 nan 8.230 nan 0.000 0.492 127 A N 0.139 122.948 122.820 -0.018 0.000 1.835 127 A HA -0.300 4.019 4.320 -0.001 0.000 0.215 127 A C 2.074 179.696 177.584 0.064 0.000 1.199 127 A CA 1.956 54.010 52.037 0.029 0.000 0.615 127 A CB -1.202 17.828 19.000 0.050 0.000 0.838 127 A HN 0.522 nan 8.150 nan 0.000 0.444 128 Y N 0.105 120.347 120.300 -0.097 0.000 1.925 128 Y HA -0.294 4.256 4.550 -0.001 0.000 0.228 128 Y C 1.878 177.692 175.900 -0.144 0.000 1.066 128 Y CA 2.112 60.148 58.100 -0.107 0.000 1.030 128 Y CB -1.247 37.139 38.460 -0.123 0.000 0.921 128 Y HN 0.189 nan 8.280 nan 0.000 0.510 129 L N 0.769 121.746 121.223 -0.411 0.000 2.251 129 L HA -0.425 3.914 4.340 -0.001 0.000 0.226 129 L C 2.362 178.868 176.870 -0.607 0.000 1.103 129 L CA 2.776 57.224 54.840 -0.654 0.000 0.827 129 L CB -1.521 40.335 42.059 -0.339 0.000 0.907 129 L HN 0.689 nan 8.230 nan 0.000 0.449 130 T N -0.898 113.553 114.554 -0.172 0.000 2.569 130 T HA -0.251 4.098 4.350 -0.001 0.000 0.263 130 T C 1.883 176.558 174.700 -0.043 0.000 1.074 130 T CA 1.557 63.722 62.100 0.109 0.000 1.176 130 T CB -0.460 68.511 68.868 0.172 0.000 0.863 130 T HN 0.284 nan 8.240 nan 0.000 0.410 131 L N 0.568 121.751 121.223 -0.066 0.000 2.151 131 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 131 L C 1.719 178.436 176.870 -0.254 0.000 1.084 131 L CA 1.359 56.146 54.840 -0.088 0.000 0.764 131 L CB -0.250 41.737 42.059 -0.119 0.000 0.891 131 L HN 0.190 nan 8.230 nan 0.000 0.435 132 V N -1.068 118.572 119.914 -0.455 0.000 3.176 132 V HA 0.062 4.182 4.120 -0.001 0.000 0.332 132 V C 0.713 176.587 176.094 -0.368 0.000 1.414 132 V CA 0.206 62.213 62.300 -0.489 0.000 1.133 132 V CB 1.147 32.470 31.823 -0.833 0.000 1.088 132 V HN 0.367 nan 8.190 nan 0.000 0.473 133 L N -2.614 118.442 121.223 -0.277 0.000 1.433 133 L HA 0.297 4.636 4.340 -0.001 0.000 0.079 133 L C 1.355 178.166 176.870 -0.099 0.000 1.532 133 L CA 0.981 55.683 54.840 -0.230 0.000 1.090 133 L CB -0.714 40.956 42.059 -0.647 0.000 2.182 133 L HN 0.043 nan 8.230 nan 0.000 0.440 134 F N 1.949 121.926 119.950 0.045 0.000 2.000 134 F HA -0.116 4.411 4.527 -0.001 0.000 0.296 134 F C 2.835 178.680 175.800 0.075 0.000 1.159 134 F CA 2.402 60.426 58.000 0.039 0.000 1.183 134 F CB -1.338 37.652 39.000 -0.017 0.000 0.959 134 F HN 0.249 nan 8.300 nan 0.000 0.490 135 R N 0.469 121.113 120.500 0.240 0.000 2.162 135 R HA -0.232 4.107 4.340 -0.001 0.000 0.245 135 R C -0.627 175.810 176.300 0.228 0.000 1.129 135 R CA 2.675 58.893 56.100 0.196 0.000 0.940 135 R CB -1.633 28.783 30.300 0.193 0.000 0.875 135 R HN 0.184 nan 8.270 nan 0.000 0.437 136 P HA -0.168 nan 4.420 nan 0.000 0.210 136 P C 1.352 178.796 177.300 0.241 0.000 1.185 136 P CA 1.754 65.049 63.100 0.324 0.000 0.924 136 P CB -0.117 31.848 31.700 0.442 0.000 0.786 137 V N -1.559 118.498 119.914 0.238 0.000 2.511 137 V HA -0.293 3.827 4.120 -0.001 0.000 0.257 137 V C 2.408 178.565 176.094 0.105 0.000 1.088 137 V CA 2.034 64.414 62.300 0.132 0.000 1.098 137 V CB -1.214 30.706 31.823 0.162 0.000 0.674 137 V HN 0.136 nan 8.190 nan 0.000 0.470 138 M N -1.536 118.151 119.600 0.146 0.000 2.334 138 M HA 0.116 4.595 4.480 -0.001 0.000 0.266 138 M C 1.592 177.964 176.300 0.120 0.000 1.082 138 M CA 1.281 56.653 55.300 0.121 0.000 1.141 138 M CB 0.087 32.762 32.600 0.125 0.000 1.380 138 M HN 0.210 nan 8.290 nan 0.000 0.440 139 M N 0.135 119.825 119.600 0.149 0.000 2.866 139 M HA 0.183 4.663 4.480 -0.001 0.000 0.231 139 M C 0.886 177.247 176.300 0.101 0.000 1.302 139 M CA -0.087 55.312 55.300 0.164 0.000 1.083 139 M CB -0.485 32.265 32.600 0.250 0.000 1.499 139 M HN 0.428 nan 8.290 nan 0.000 0.451 140 G N 1.278 110.110 108.800 0.052 0.000 2.453 140 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.313 140 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.313 140 G C 0.026 174.893 174.900 -0.056 0.000 0.948 140 G CA 0.633 45.724 45.100 -0.016 0.000 0.846 140 G HN 0.749 nan 8.290 nan 0.000 0.512 141 A N -1.282 121.527 122.820 -0.017 0.000 2.566 141 A HA 0.627 4.947 4.320 -0.001 0.000 0.297 141 A C -0.659 177.003 177.584 0.131 0.000 1.059 141 A CA -0.385 51.644 52.037 -0.013 0.000 0.691 141 A CB 0.605 19.630 19.000 0.041 0.000 1.282 141 A HN 1.214 nan 8.150 nan 0.000 0.401 142 W N 2.133 123.461 121.300 0.047 0.000 2.120 142 W HA 0.611 5.271 4.660 -0.001 0.000 0.371 142 W C 0.545 176.998 176.519 -0.110 0.000 0.865 142 W CA -0.524 56.831 57.345 0.017 0.000 1.529 142 W CB 0.084 29.594 29.460 0.082 0.000 1.623 142 W HN 0.848 nan 8.180 nan 0.000 0.325 143 G N -0.045 108.861 108.800 0.176 0.000 2.663 143 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.200 143 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.200 143 G C 0.583 175.548 174.900 0.109 0.000 1.114 143 G CA -0.006 45.106 45.100 0.021 0.000 0.861 143 G HN 0.301 nan 8.290 nan 0.000 0.702 144 Y N 1.853 122.310 120.300 0.262 0.000 2.519 144 Y HA 0.519 5.069 4.550 -0.001 0.000 0.287 144 Y C 2.211 178.464 175.900 0.588 0.000 1.128 144 Y CA -0.331 58.015 58.100 0.411 0.000 1.282 144 Y CB -0.034 38.605 38.460 0.298 0.000 1.027 144 Y HN 0.254 nan 8.280 nan 0.000 0.551 145 A N 0.793 123.888 122.820 0.459 0.000 2.297 145 A HA 0.329 4.649 4.320 -0.001 0.000 0.279 145 A C -0.175 177.562 177.584 0.256 0.000 1.219 145 A CA 0.456 52.597 52.037 0.173 0.000 0.827 145 A CB -0.312 18.879 19.000 0.318 0.000 1.129 145 A HN 0.295 nan 8.150 nan 0.000 0.511 146 F N -4.942 115.068 119.950 0.100 0.000 2.754 146 F HA 0.768 5.295 4.527 -0.001 0.000 0.320 146 F C -3.138 172.522 175.800 -0.233 0.000 1.156 146 F CA -3.211 54.684 58.000 -0.175 0.000 0.950 146 F CB -0.209 37.939 39.000 -1.421 0.000 1.388 146 F HN 0.316 nan 8.300 nan 0.000 0.485 147 P HA -0.020 nan 4.420 nan 0.000 0.288 147 P C -1.093 176.119 177.300 -0.146 0.000 1.440 147 P CA 1.275 64.164 63.100 -0.352 0.000 1.014 147 P CB 0.027 31.481 31.700 -0.410 0.000 1.353 148 Y N -2.746 117.529 120.300 -0.042 0.000 3.238 148 Y HA 0.343 4.892 4.550 -0.001 0.000 0.209 148 Y C -0.036 175.810 175.900 -0.090 0.000 0.769 148 Y CA -0.577 57.534 58.100 0.018 0.000 1.117 148 Y CB -0.029 38.502 38.460 0.117 0.000 1.191 148 Y HN 0.277 nan 8.280 nan 0.000 0.587 149 G N 0.614 109.342 108.800 -0.119 0.000 2.730 149 G HA2 0.473 4.432 3.960 -0.001 0.000 0.291 149 G HA3 0.473 4.432 3.960 -0.001 0.000 0.291 149 G C 0.676 175.293 174.900 -0.472 0.000 1.456 149 G CA -0.535 44.468 45.100 -0.162 0.000 0.996 149 G HN 0.160 nan 8.290 nan 0.000 0.528 150 I N 0.640 121.066 120.570 -0.240 0.000 2.457 150 I HA -0.260 3.910 4.170 -0.001 0.000 0.265 150 I C 1.549 177.602 176.117 -0.107 0.000 1.074 150 I CA 2.000 63.220 61.300 -0.133 0.000 1.418 150 I CB -0.142 37.912 38.000 0.090 0.000 1.091 150 I HN 0.774 nan 8.210 nan 0.000 0.461 151 W N -2.427 118.675 121.300 -0.328 0.000 2.926 151 W HA 0.005 4.664 4.660 -0.001 0.000 0.221 151 W C 2.336 178.825 176.519 -0.050 0.000 1.030 151 W CA 0.491 57.790 57.345 -0.078 0.000 1.330 151 W CB -0.038 29.425 29.460 0.005 0.000 0.787 151 W HN -0.275 nan 8.180 nan 0.000 0.736 152 T N 0.133 114.741 114.554 0.090 0.000 2.595 152 T HA -0.312 4.037 4.350 -0.001 0.000 0.264 152 T C 1.463 176.271 174.700 0.180 0.000 1.058 152 T CA 2.194 64.359 62.100 0.108 0.000 1.166 152 T CB -1.114 67.749 68.868 -0.009 0.000 0.863 152 T HN 0.428 nan 8.240 nan 0.000 0.415 153 H N 1.436 120.506 119.070 0.000 0.000 2.355 153 H HA -0.229 4.327 4.556 -0.001 0.000 0.282 153 H C 2.077 177.436 175.328 0.052 0.000 1.131 153 H CA 1.707 57.683 56.048 -0.121 0.000 1.158 153 H CB -1.065 28.442 29.762 -0.426 0.000 1.351 153 H HN 0.231 nan 8.280 nan 0.000 0.469 154 L N 1.712 123.182 121.223 0.411 0.000 2.051 154 L HA -0.229 4.110 4.340 -0.001 0.000 0.214 154 L C 2.316 179.376 176.870 0.316 0.000 1.076 154 L CA 2.069 57.066 54.840 0.262 0.000 0.758 154 L CB -0.695 41.536 42.059 0.288 0.000 0.890 154 L HN 0.445 nan 8.230 nan 0.000 0.433 155 D N -1.550 119.044 120.400 0.324 0.000 2.087 155 D HA -0.253 4.387 4.640 -0.001 0.000 0.201 155 D C 1.927 178.407 176.300 0.301 0.000 0.980 155 D CA 1.492 55.651 54.000 0.265 0.000 0.849 155 D CB -0.598 40.333 40.800 0.217 0.000 1.001 155 D HN 0.519 nan 8.370 nan 0.000 0.452 156 W N 2.136 123.492 121.300 0.095 0.000 2.292 156 W HA -0.292 4.367 4.660 -0.001 0.000 0.304 156 W C 1.962 178.593 176.519 0.186 0.000 1.228 156 W CA 1.402 58.819 57.345 0.120 0.000 1.241 156 W CB -0.175 29.351 29.460 0.108 0.000 1.142 156 W HN -0.224 nan 8.180 nan 0.000 0.520 157 V N -0.195 120.350 119.914 1.051 0.000 2.273 157 V HA -0.268 3.851 4.120 -0.001 0.000 0.242 157 V C 2.421 178.758 176.094 0.405 0.000 1.035 157 V CA 2.184 65.051 62.300 0.945 0.000 1.013 157 V CB -1.068 31.075 31.823 0.534 0.000 0.652 157 V HN 0.249 nan 8.190 nan 0.000 0.452 158 S N -0.688 115.217 115.700 0.341 0.000 2.440 158 S HA -0.213 4.257 4.470 -0.001 0.000 0.240 158 S C 1.755 176.519 174.600 0.274 0.000 1.014 158 S CA 1.960 60.347 58.200 0.311 0.000 0.980 158 S CB -0.462 62.912 63.200 0.291 0.000 0.775 158 S HN 0.646 nan 8.310 nan 0.000 0.499 159 N N -0.850 117.921 118.700 0.118 0.000 2.335 159 N HA -0.028 4.711 4.740 -0.001 0.000 0.197 159 N C 1.592 177.094 175.510 -0.015 0.000 1.045 159 N CA 1.247 54.314 53.050 0.028 0.000 0.928 159 N CB -0.197 38.262 38.487 -0.047 0.000 1.118 159 N HN 0.226 nan 8.380 nan 0.000 0.471 160 T N 0.700 115.159 114.554 -0.159 0.000 2.635 160 T HA -0.249 4.100 4.350 -0.001 0.000 0.265 160 T C 1.603 176.255 174.700 -0.079 0.000 1.058 160 T CA 1.715 63.775 62.100 -0.066 0.000 1.162 160 T CB -1.167 67.497 68.868 -0.341 0.000 0.859 160 T HN 0.530 nan 8.240 nan 0.000 0.449 161 G N 0.468 109.183 108.800 -0.141 0.000 2.912 161 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.214 161 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.214 161 G C 1.059 175.889 174.900 -0.116 0.000 1.341 161 G CA 1.300 46.250 45.100 -0.251 0.000 0.794 161 G HN 0.582 nan 8.290 nan 0.000 0.691 162 Y N 1.754 122.032 120.300 -0.037 0.000 2.538 162 Y HA -0.127 4.423 4.550 -0.001 0.000 0.287 162 Y C 3.266 179.114 175.900 -0.086 0.000 1.157 162 Y CA 1.384 59.471 58.100 -0.021 0.000 1.338 162 Y CB -0.696 37.757 38.460 -0.011 0.000 0.970 162 Y HN 0.182 nan 8.280 nan 0.000 0.564 163 T N -1.423 113.124 114.554 -0.012 0.000 2.803 163 T HA -0.235 4.114 4.350 -0.001 0.000 0.269 163 T C 0.010 174.398 174.700 -0.520 0.000 1.052 163 T CA 1.293 63.225 62.100 -0.279 0.000 1.136 163 T CB -0.425 68.213 68.868 -0.382 0.000 0.864 163 T HN 0.280 nan 8.240 nan 0.000 0.467 164 Y N 1.440 121.679 120.300 -0.102 0.000 2.836 164 Y HA 0.517 5.067 4.550 -0.001 0.000 0.359 164 Y C 1.292 177.231 175.900 0.064 0.000 1.060 164 Y CA -0.888 57.173 58.100 -0.064 0.000 1.161 164 Y CB -0.031 38.363 38.460 -0.110 0.000 1.225 164 Y HN 0.310 nan 8.280 nan 0.000 0.621 165 G N 1.829 110.696 108.800 0.112 0.000 2.707 165 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.279 165 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.279 165 G C 0.033 174.969 174.900 0.060 0.000 1.345 165 G CA -0.199 44.960 45.100 0.097 0.000 0.912 165 G HN 0.711 nan 8.290 nan 0.000 0.563 166 N N 0.499 119.172 118.700 -0.045 0.000 2.411 166 N HA 0.088 4.827 4.740 -0.001 0.000 0.282 166 N C 1.048 176.601 175.510 0.071 0.000 1.322 166 N CA 0.187 53.141 53.050 -0.159 0.000 0.943 166 N CB -0.137 38.277 38.487 -0.123 0.000 1.266 166 N HN 0.598 nan 8.380 nan 0.000 0.486 167 F N 3.853 123.703 119.950 -0.167 0.000 2.307 167 F HA -0.120 4.406 4.527 -0.001 0.000 0.301 167 F C 0.632 176.364 175.800 -0.113 0.000 1.076 167 F CA 0.683 58.696 58.000 0.021 0.000 1.383 167 F CB -0.763 38.243 39.000 0.011 0.000 1.055 167 F HN 0.690 nan 8.300 nan 0.000 0.526 168 H N -2.276 116.766 119.070 -0.046 0.000 3.195 168 H HA 0.291 4.846 4.556 -0.001 0.000 0.241 168 H C -0.571 174.865 175.328 0.182 0.000 1.823 168 H CA -0.132 55.763 56.048 -0.255 0.000 1.466 168 H CB -0.975 28.655 29.762 -0.219 0.000 1.819 168 H HN 0.286 nan 8.280 nan 0.000 0.575 169 Y N -0.599 119.646 120.300 -0.092 0.000 2.694 169 Y HA -0.025 4.525 4.550 -0.001 0.000 0.283 169 Y C 0.691 176.315 175.900 -0.461 0.000 1.017 169 Y CA -0.150 57.991 58.100 0.068 0.000 1.076 169 Y CB -0.387 38.236 38.460 0.271 0.000 1.394 169 Y HN 0.555 nan 8.280 nan 0.000 0.537 170 N N 4.465 122.560 118.700 -1.009 0.000 2.256 170 N HA -0.075 4.665 4.740 -0.001 0.000 0.277 170 N C -2.209 172.665 175.510 -1.059 0.000 1.362 170 N CA -0.188 51.571 53.050 -2.152 0.000 0.861 170 N CB 0.951 38.275 38.487 -1.938 0.000 1.136 170 N HN 0.138 nan 8.380 nan 0.000 0.492 171 P HA -0.214 nan 4.420 nan 0.000 0.207 171 P C 1.042 178.134 177.300 -0.348 0.000 0.926 171 P CA 2.718 65.541 63.100 -0.462 0.000 0.982 171 P CB -0.236 31.064 31.700 -0.667 0.000 0.686 172 A N -0.890 121.646 122.820 -0.473 0.000 2.077 172 A HA -0.382 3.938 4.320 -0.001 0.000 0.227 172 A C 2.307 179.702 177.584 -0.316 0.000 1.316 172 A CA 2.619 54.357 52.037 -0.499 0.000 0.701 172 A CB -2.141 16.475 19.000 -0.639 0.000 0.829 172 A HN 0.427 nan 8.150 nan 0.000 0.512 173 H N -0.690 118.109 119.070 -0.451 0.000 2.256 173 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 173 H C 2.059 177.301 175.328 -0.143 0.000 1.071 173 H CA 2.097 57.930 56.048 -0.358 0.000 1.280 173 H CB -0.520 28.893 29.762 -0.581 0.000 1.370 173 H HN 0.398 nan 8.280 nan 0.000 0.490 174 M N 0.293 120.004 119.600 0.186 0.000 3.122 174 M HA -0.331 4.149 4.480 -0.001 0.000 0.267 174 M C 2.649 179.053 176.300 0.173 0.000 0.962 174 M CA 1.959 57.357 55.300 0.162 0.000 1.010 174 M CB -1.514 31.146 32.600 0.100 0.000 1.368 174 M HN 0.329 nan 8.290 nan 0.000 0.517 175 I N -0.697 119.983 120.570 0.183 0.000 2.055 175 I HA -0.268 3.901 4.170 -0.001 0.000 0.228 175 I C 2.574 178.942 176.117 0.419 0.000 1.050 175 I CA 1.297 62.828 61.300 0.386 0.000 1.326 175 I CB -0.778 37.617 38.000 0.659 0.000 1.077 175 I HN 0.424 nan 8.210 nan 0.000 0.392 176 A N 1.251 124.268 122.820 0.328 0.000 1.984 176 A HA -0.294 4.026 4.320 -0.001 0.000 0.224 176 A C 2.194 179.857 177.584 0.132 0.000 1.256 176 A CA 2.259 54.359 52.037 0.105 0.000 0.679 176 A CB -1.174 17.809 19.000 -0.028 0.000 0.829 176 A HN 0.490 nan 8.150 nan 0.000 0.483 177 I N 0.378 121.011 120.570 0.106 0.000 2.091 177 I HA -0.267 3.902 4.170 -0.001 0.000 0.239 177 I C 2.863 179.201 176.117 0.368 0.000 1.061 177 I CA 2.361 63.724 61.300 0.105 0.000 1.317 177 I CB -1.599 36.471 38.000 0.117 0.000 1.031 177 I HN 0.628 nan 8.210 nan 0.000 0.401 178 S N 0.347 116.335 115.700 0.479 0.000 2.481 178 S HA -0.080 4.390 4.470 -0.001 0.000 0.231 178 S C 1.907 176.688 174.600 0.302 0.000 0.996 178 S CA 0.545 59.019 58.200 0.457 0.000 0.942 178 S CB -0.609 62.736 63.200 0.243 0.000 0.768 178 S HN 0.280 nan 8.310 nan 0.000 0.520 179 F N 0.702 120.694 119.950 0.071 0.000 2.149 179 F HA 0.247 4.774 4.527 -0.001 0.000 0.294 179 F C 2.053 177.850 175.800 -0.005 0.000 1.095 179 F CA 0.184 58.154 58.000 -0.049 0.000 1.276 179 F CB -0.949 37.936 39.000 -0.193 0.000 1.023 179 F HN 0.154 nan 8.300 nan 0.000 0.480 180 F N -0.292 119.791 119.950 0.222 0.000 2.147 180 F HA -0.265 4.261 4.527 -0.001 0.000 0.301 180 F C 2.122 177.964 175.800 0.070 0.000 1.084 180 F CA 1.183 59.207 58.000 0.040 0.000 1.268 180 F CB -0.965 37.941 39.000 -0.157 0.000 1.009 180 F HN -0.097 nan 8.300 nan 0.000 0.486 181 F N -0.740 119.370 119.950 0.266 0.000 2.123 181 F HA -0.090 4.437 4.527 -0.001 0.000 0.289 181 F C 2.620 178.473 175.800 0.088 0.000 1.099 181 F CA 1.715 59.803 58.000 0.147 0.000 1.234 181 F CB -1.283 37.775 39.000 0.098 0.000 1.034 181 F HN -0.258 nan 8.300 nan 0.000 0.479 182 T N -0.424 114.298 114.554 0.279 0.000 2.643 182 T HA -0.253 4.096 4.350 -0.001 0.000 0.264 182 T C 1.618 176.371 174.700 0.089 0.000 1.045 182 T CA 1.698 63.858 62.100 0.101 0.000 1.155 182 T CB -0.739 68.124 68.868 -0.008 0.000 0.863 182 T HN 0.255 nan 8.240 nan 0.000 0.420 183 N N 0.890 119.650 118.700 0.099 0.000 2.717 183 N HA -0.028 4.712 4.740 -0.001 0.000 0.197 183 N C 1.076 176.651 175.510 0.108 0.000 1.215 183 N CA 0.718 53.815 53.050 0.078 0.000 0.949 183 N CB -0.082 38.442 38.487 0.062 0.000 0.999 183 N HN 0.407 nan 8.380 nan 0.000 0.448 184 A N 1.019 123.924 122.820 0.142 0.000 2.478 184 A HA 0.064 4.383 4.320 -0.001 0.000 0.210 184 A C 2.060 179.704 177.584 0.101 0.000 1.728 184 A CA 0.691 52.813 52.037 0.143 0.000 0.622 184 A CB -1.186 17.927 19.000 0.188 0.000 1.231 184 A HN 0.375 nan 8.150 nan 0.000 0.497 185 L N -1.734 119.545 121.223 0.094 0.000 2.064 185 L HA -0.233 4.106 4.340 -0.001 0.000 0.216 185 L C 2.325 179.241 176.870 0.076 0.000 1.077 185 L CA 2.465 57.350 54.840 0.075 0.000 0.766 185 L CB -1.434 40.660 42.059 0.059 0.000 0.890 185 L HN 0.398 nan 8.230 nan 0.000 0.435 186 A N -0.067 122.791 122.820 0.064 0.000 2.171 186 A HA -0.222 4.097 4.320 -0.001 0.000 0.223 186 A C 2.182 179.801 177.584 0.059 0.000 1.166 186 A CA 2.348 54.412 52.037 0.045 0.000 0.668 186 A CB -0.567 18.444 19.000 0.019 0.000 0.807 186 A HN 0.571 nan 8.150 nan 0.000 0.475 187 L N -2.904 118.365 121.223 0.077 0.000 2.717 187 L HA 0.443 4.783 4.340 -0.001 0.000 0.239 187 L C 2.358 179.276 176.870 0.080 0.000 1.086 187 L CA 1.352 56.248 54.840 0.092 0.000 0.897 187 L CB -0.858 41.248 42.059 0.079 0.000 1.214 187 L HN 0.276 nan 8.230 nan 0.000 0.508 188 A N -0.437 122.427 122.820 0.073 0.000 2.015 188 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 188 A C 2.080 179.698 177.584 0.057 0.000 1.163 188 A CA 1.410 53.481 52.037 0.057 0.000 0.646 188 A CB -0.212 18.826 19.000 0.062 0.000 0.806 188 A HN 0.416 nan 8.150 nan 0.000 0.448 189 L N -2.617 118.664 121.223 0.095 0.000 2.189 189 L HA 0.028 4.367 4.340 -0.001 0.000 0.199 189 L C 2.559 179.449 176.870 0.032 0.000 1.074 189 L CA 1.165 56.082 54.840 0.130 0.000 0.783 189 L CB -0.682 41.560 42.059 0.306 0.000 0.955 189 L HN 0.510 nan 8.230 nan 0.000 0.460 190 H N 0.558 119.607 119.070 -0.035 0.000 2.321 190 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 190 H C 2.034 177.307 175.328 -0.092 0.000 1.087 190 H CA 1.724 57.712 56.048 -0.099 0.000 1.319 190 H CB -0.327 29.364 29.762 -0.117 0.000 1.379 190 H HN 0.221 nan 8.280 nan 0.000 0.501 191 G N -0.879 107.865 108.800 -0.093 0.000 2.509 191 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.218 191 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.218 191 G C 1.602 176.411 174.900 -0.151 0.000 1.124 191 G CA 0.688 45.711 45.100 -0.129 0.000 0.776 191 G HN 0.608 nan 8.290 nan 0.000 0.547 192 A N -0.543 122.188 122.820 -0.149 0.000 2.063 192 A HA 0.469 4.789 4.320 -0.001 0.000 0.211 192 A C 2.008 179.444 177.584 -0.247 0.000 1.177 192 A CA 0.516 52.458 52.037 -0.158 0.000 0.759 192 A CB -0.095 18.837 19.000 -0.113 0.000 0.857 192 A HN 0.293 nan 8.150 nan 0.000 0.468 193 L N 0.075 121.112 121.223 -0.309 0.000 1.925 193 L HA -0.037 4.303 4.340 -0.001 0.000 0.214 193 L C 2.282 178.967 176.870 -0.307 0.000 1.091 193 L CA 2.039 56.648 54.840 -0.384 0.000 0.768 193 L CB -0.985 40.829 42.059 -0.409 0.000 0.887 193 L HN 0.128 nan 8.230 nan 0.000 0.433 194 V N 0.013 119.730 119.914 -0.329 0.000 2.352 194 V HA -0.409 3.711 4.120 -0.001 0.000 0.263 194 V C 2.629 178.613 176.094 -0.183 0.000 1.103 194 V CA 2.287 64.440 62.300 -0.246 0.000 1.099 194 V CB -0.705 30.932 31.823 -0.310 0.000 0.685 194 V HN 0.481 nan 8.190 nan 0.000 0.455 195 L N 0.211 121.317 121.223 -0.195 0.000 1.948 195 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 195 L C 2.748 179.537 176.870 -0.135 0.000 1.074 195 L CA 2.280 57.034 54.840 -0.144 0.000 0.753 195 L CB -0.641 41.337 42.059 -0.135 0.000 0.888 195 L HN 0.581 nan 8.230 nan 0.000 0.432 196 S N -0.193 115.410 115.700 -0.162 0.000 2.402 196 S HA -0.232 4.238 4.470 -0.001 0.000 0.233 196 S C 1.865 176.388 174.600 -0.127 0.000 1.030 196 S CA 0.985 59.095 58.200 -0.151 0.000 1.003 196 S CB -0.703 62.370 63.200 -0.213 0.000 0.813 196 S HN 0.462 nan 8.310 nan 0.000 0.477 197 A N 2.901 125.641 122.820 -0.132 0.000 1.819 197 A HA 0.404 4.724 4.320 -0.001 0.000 0.215 197 A C 2.648 180.178 177.584 -0.090 0.000 1.226 197 A CA 1.652 53.629 52.037 -0.099 0.000 0.608 197 A CB -1.784 17.167 19.000 -0.081 0.000 0.877 197 A HN 0.962 nan 8.150 nan 0.000 0.452 198 A N -0.270 122.501 122.820 -0.081 0.000 1.969 198 A HA -0.227 4.092 4.320 -0.001 0.000 0.223 198 A C 0.980 178.525 177.584 -0.066 0.000 1.218 198 A CA 1.931 53.928 52.037 -0.067 0.000 0.667 198 A CB -0.721 18.240 19.000 -0.065 0.000 0.826 198 A HN 0.651 nan 8.150 nan 0.000 0.472 199 N N -0.219 118.437 118.700 -0.074 0.000 2.623 199 N HA 0.313 5.053 4.740 -0.001 0.000 0.256 199 N C -2.882 172.586 175.510 -0.071 0.000 1.045 199 N CA -1.022 51.990 53.050 -0.064 0.000 0.863 199 N CB 2.303 40.755 38.487 -0.058 0.000 1.182 199 N HN 0.369 nan 8.380 nan 0.000 0.523 200 P HA 0.260 nan 4.420 nan 0.000 0.346 200 P C 0.147 177.416 177.300 -0.052 0.000 1.325 200 P CA -0.214 62.843 63.100 -0.072 0.000 0.803 200 P CB 1.600 33.248 31.700 -0.087 0.000 1.856 201 E N -0.308 119.864 120.200 -0.046 0.000 3.570 201 E HA -0.000 4.349 4.350 -0.001 0.000 0.298 201 E C 1.402 177.985 176.600 -0.029 0.000 1.489 201 E CA -0.418 55.963 56.400 -0.031 0.000 1.457 201 E CB 0.066 29.752 29.700 -0.022 0.000 1.247 201 E HN 0.343 nan 8.360 nan 0.000 0.778 202 K N -0.020 120.367 120.400 -0.021 0.000 2.057 202 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 202 K C 1.397 177.985 176.600 -0.020 0.000 1.050 202 K CA 1.743 58.019 56.287 -0.018 0.000 0.935 202 K CB -0.129 32.364 32.500 -0.012 0.000 0.715 202 K HN 0.523 nan 8.250 nan 0.000 0.439 203 G N 0.317 109.104 108.800 -0.021 0.000 3.040 203 G HA2 0.110 4.070 3.960 -0.001 0.000 0.214 203 G HA3 0.110 4.070 3.960 -0.001 0.000 0.214 203 G C -0.441 174.443 174.900 -0.027 0.000 1.093 203 G CA -0.453 44.634 45.100 -0.021 0.000 0.931 203 G HN 0.020 nan 8.290 nan 0.000 0.632 204 K N 1.928 122.308 120.400 -0.033 0.000 2.469 204 K HA 0.070 4.390 4.320 -0.001 0.000 0.274 204 K C 0.316 176.882 176.600 -0.058 0.000 0.983 204 K CA 0.038 56.298 56.287 -0.045 0.000 0.974 204 K CB 0.956 33.424 32.500 -0.053 0.000 0.913 204 K HN 0.508 nan 8.250 nan 0.000 0.493 205 E N 3.838 124.001 120.200 -0.062 0.000 2.354 205 E HA -0.022 4.327 4.350 -0.001 0.000 0.269 205 E C -0.169 176.373 176.600 -0.097 0.000 1.036 205 E CA -0.357 56.006 56.400 -0.062 0.000 0.876 205 E CB 0.753 30.426 29.700 -0.045 0.000 1.009 205 E HN 0.471 nan 8.360 nan 0.000 0.416 206 M N 3.738 123.291 119.600 -0.078 0.000 2.226 206 M HA -0.106 4.374 4.480 -0.001 0.000 0.377 206 M C -0.016 176.205 176.300 -0.131 0.000 1.309 206 M CA 0.340 55.586 55.300 -0.090 0.000 0.874 206 M CB 0.407 32.972 32.600 -0.058 0.000 1.902 206 M HN 0.477 nan 8.290 nan 0.000 0.485 207 R N 2.663 123.048 120.500 -0.190 0.000 2.840 207 R HA 0.336 4.676 4.340 -0.001 0.000 0.282 207 R C 0.077 176.345 176.300 -0.053 0.000 1.133 207 R CA 0.040 55.943 56.100 -0.328 0.000 1.208 207 R CB -0.093 30.023 30.300 -0.307 0.000 1.160 207 R HN 0.791 nan 8.270 nan 0.000 0.576 208 T N -2.351 112.333 114.554 0.216 0.000 2.885 208 T HA 0.382 4.732 4.350 -0.001 0.000 0.285 208 T C -1.927 172.883 174.700 0.184 0.000 1.019 208 T CA -2.163 60.118 62.100 0.302 0.000 1.010 208 T CB 1.913 71.066 68.868 0.475 0.000 1.022 208 T HN 0.128 nan 8.240 nan 0.000 0.466 209 P HA -0.187 nan 4.420 nan 0.000 0.221 209 P C 0.875 178.190 177.300 0.024 0.000 1.160 209 P CA 1.505 64.630 63.100 0.043 0.000 0.933 209 P CB -0.016 31.701 31.700 0.028 0.000 0.793 210 D N -2.924 117.469 120.400 -0.011 0.000 2.324 210 D HA -0.104 4.536 4.640 -0.001 0.000 0.235 210 D C 1.587 177.773 176.300 -0.189 0.000 1.095 210 D CA 0.250 54.210 54.000 -0.066 0.000 0.871 210 D CB -0.602 40.167 40.800 -0.051 0.000 0.906 210 D HN 0.152 nan 8.370 nan 0.000 0.522 211 H N 0.486 119.562 119.070 0.010 0.000 2.333 211 H HA -0.004 4.552 4.556 -0.001 0.000 0.302 211 H C 1.524 176.866 175.328 0.023 0.000 1.075 211 H CA 1.192 57.248 56.048 0.014 0.000 1.348 211 H CB 0.450 30.208 29.762 -0.007 0.000 1.393 211 H HN 0.413 nan 8.280 nan 0.000 0.509 212 E N 0.559 120.802 120.200 0.071 0.000 1.993 212 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 212 E C 1.819 178.436 176.600 0.029 0.000 0.999 212 E CA 0.771 57.173 56.400 0.003 0.000 0.850 212 E CB -0.126 29.540 29.700 -0.057 0.000 0.796 212 E HN 0.354 nan 8.360 nan 0.000 0.482 213 D N 0.089 120.497 120.400 0.014 0.000 2.640 213 D HA -0.228 4.412 4.640 -0.001 0.000 0.193 213 D C 1.936 178.291 176.300 0.091 0.000 1.063 213 D CA 1.847 55.876 54.000 0.049 0.000 0.923 213 D CB -0.284 40.536 40.800 0.033 0.000 0.883 213 D HN 0.194 nan 8.370 nan 0.000 0.463 214 T N -0.212 114.380 114.554 0.063 0.000 2.857 214 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 214 T C 1.515 176.290 174.700 0.125 0.000 1.048 214 T CA 0.339 62.475 62.100 0.060 0.000 1.139 214 T CB -0.217 68.638 68.868 -0.022 0.000 0.874 214 T HN 0.166 nan 8.240 nan 0.000 0.455 215 F N 1.448 121.416 119.950 0.029 0.000 2.010 215 F HA -0.130 4.396 4.527 -0.001 0.000 0.296 215 F C 1.876 177.809 175.800 0.222 0.000 1.146 215 F CA 1.441 59.483 58.000 0.070 0.000 1.181 215 F CB -0.462 38.521 39.000 -0.028 0.000 0.965 215 F HN 0.054 nan 8.300 nan 0.000 0.480 216 F N 1.648 121.762 119.950 0.273 0.000 2.087 216 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 216 F C 2.531 178.345 175.800 0.024 0.000 1.100 216 F CA 1.753 59.842 58.000 0.149 0.000 1.226 216 F CB -1.372 37.719 39.000 0.152 0.000 0.983 216 F HN 0.075 nan 8.300 nan 0.000 0.479 217 R N -0.032 120.599 120.500 0.219 0.000 2.355 217 R HA -0.148 4.192 4.340 -0.001 0.000 0.219 217 R C 0.987 177.301 176.300 0.024 0.000 1.107 217 R CA 1.240 57.407 56.100 0.111 0.000 1.021 217 R CB -0.440 29.917 30.300 0.094 0.000 0.852 217 R HN 0.320 nan 8.270 nan 0.000 0.475 218 D N -0.285 120.103 120.400 -0.019 0.000 2.380 218 D HA 0.008 4.647 4.640 -0.001 0.000 0.212 218 D C 1.543 177.732 176.300 -0.184 0.000 1.021 218 D CA 0.227 54.153 54.000 -0.123 0.000 0.884 218 D CB 0.262 40.950 40.800 -0.187 0.000 1.001 218 D HN 0.030 nan 8.370 nan 0.000 0.506 219 L N -0.320 120.790 121.223 -0.189 0.000 2.221 219 L HA 0.145 4.484 4.340 -0.001 0.000 0.202 219 L C 1.799 178.581 176.870 -0.148 0.000 1.074 219 L CA 1.007 55.733 54.840 -0.190 0.000 0.795 219 L CB 0.217 42.216 42.059 -0.099 0.000 0.960 219 L HN -0.158 nan 8.230 nan 0.000 0.458 220 V N -1.433 118.391 119.914 -0.149 0.000 3.219 220 V HA 0.404 4.524 4.120 -0.001 0.000 0.240 220 V C 1.004 177.064 176.094 -0.056 0.000 1.222 220 V CA 0.661 62.867 62.300 -0.158 0.000 1.181 220 V CB 0.444 32.056 31.823 -0.353 0.000 0.941 220 V HN 0.525 nan 8.190 nan 0.000 0.471 221 G N 0.477 109.277 108.800 -0.001 0.000 2.326 221 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.286 221 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.286 221 G C -0.380 174.573 174.900 0.089 0.000 1.096 221 G CA 0.837 45.957 45.100 0.033 0.000 1.003 221 G HN 0.701 nan 8.290 nan 0.000 0.503 222 Y N -0.835 119.452 120.300 -0.022 0.000 3.097 222 Y HA 0.795 5.344 4.550 -0.001 0.000 0.291 222 Y C -0.276 175.657 175.900 0.055 0.000 1.799 222 Y CA -0.735 57.364 58.100 -0.002 0.000 1.074 222 Y CB 1.264 39.712 38.460 -0.020 0.000 1.789 222 Y HN 1.670 nan 8.280 nan 0.000 0.446 223 S N 0.956 116.773 115.700 0.195 0.000 3.091 223 S HA 0.209 4.679 4.470 -0.001 0.000 0.241 223 S C -1.949 172.451 174.600 -0.333 0.000 0.549 223 S CA -0.446 57.645 58.200 -0.182 0.000 0.659 223 S CB -1.194 62.123 63.200 0.195 0.000 0.828 223 S HN 0.664 nan 8.310 nan 0.000 0.660 224 I N 4.901 125.208 120.570 -0.439 0.000 2.373 224 I HA 0.307 4.476 4.170 -0.001 0.000 0.287 224 I C 1.818 177.877 176.117 -0.096 0.000 1.124 224 I CA 0.027 61.153 61.300 -0.290 0.000 1.273 224 I CB -0.479 37.314 38.000 -0.345 0.000 1.578 224 I HN 0.970 nan 8.210 nan 0.000 0.572 225 G N 3.000 111.785 108.800 -0.025 0.000 2.689 225 G HA2 -0.246 3.713 3.960 -0.001 0.000 1.020 225 G HA3 -0.246 3.713 3.960 -0.001 0.000 1.020 225 G C 1.020 175.926 174.900 0.010 0.000 1.135 225 G CA 0.593 45.697 45.100 0.006 0.000 1.645 225 G HN 0.441 nan 8.290 nan 0.000 0.928 226 T N -0.190 114.392 114.554 0.047 0.000 2.210 226 T HA -0.290 4.060 4.350 -0.001 0.000 0.204 226 T C 2.362 177.151 174.700 0.150 0.000 1.651 226 T CA 1.797 63.964 62.100 0.112 0.000 1.240 226 T CB -0.750 68.170 68.868 0.086 0.000 0.866 226 T HN 0.441 nan 8.240 nan 0.000 0.385 227 L N 0.882 122.174 121.223 0.115 0.000 1.991 227 L HA -0.201 4.139 4.340 -0.001 0.000 0.221 227 L C 2.774 179.679 176.870 0.057 0.000 1.079 227 L CA 2.266 57.166 54.840 0.100 0.000 0.778 227 L CB -1.136 40.942 42.059 0.032 0.000 0.893 227 L HN 0.586 nan 8.230 nan 0.000 0.437 228 G N -0.664 108.139 108.800 0.004 0.000 2.562 228 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.223 228 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.223 228 G C 1.404 176.244 174.900 -0.100 0.000 1.102 228 G CA 1.164 46.240 45.100 -0.040 0.000 0.742 228 G HN 0.394 nan 8.290 nan 0.000 0.587 229 I N -0.097 120.375 120.570 -0.162 0.000 2.703 229 I HA 0.165 4.335 4.170 -0.001 0.000 0.259 229 I C 2.118 177.966 176.117 -0.448 0.000 1.151 229 I CA 0.152 61.249 61.300 -0.338 0.000 1.470 229 I CB -0.640 37.059 38.000 -0.501 0.000 1.112 229 I HN 0.233 nan 8.210 nan 0.000 0.437 230 H N -0.269 118.662 119.070 -0.232 0.000 2.495 230 H HA 0.028 4.584 4.556 -0.001 0.000 0.287 230 H C 2.142 177.373 175.328 -0.162 0.000 1.033 230 H CA 1.077 56.996 56.048 -0.214 0.000 1.307 230 H CB 0.117 29.780 29.762 -0.164 0.000 1.401 230 H HN 0.219 nan 8.280 nan 0.000 0.555 231 R N -0.082 120.388 120.500 -0.050 0.000 2.066 231 R HA 0.044 4.384 4.340 -0.001 0.000 0.224 231 R C 2.110 178.363 176.300 -0.078 0.000 1.122 231 R CA 0.632 56.694 56.100 -0.063 0.000 0.974 231 R CB -0.316 29.954 30.300 -0.049 0.000 0.871 231 R HN 0.208 nan 8.270 nan 0.000 0.435 232 L N 0.525 121.689 121.223 -0.099 0.000 2.046 232 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 232 L C 2.258 179.067 176.870 -0.102 0.000 1.077 232 L CA 1.592 56.372 54.840 -0.101 0.000 0.747 232 L CB -0.588 41.398 42.059 -0.121 0.000 0.896 232 L HN 0.406 nan 8.230 nan 0.000 0.432 233 G N -0.341 108.377 108.800 -0.136 0.000 2.414 233 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.215 233 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.215 233 G C 1.450 176.306 174.900 -0.073 0.000 1.188 233 G CA 0.568 45.597 45.100 -0.118 0.000 0.783 233 G HN 0.381 nan 8.290 nan 0.000 0.537 234 L N 0.427 121.607 121.223 -0.072 0.000 2.700 234 L HA 0.157 4.496 4.340 -0.001 0.000 0.240 234 L C 1.753 178.581 176.870 -0.070 0.000 1.162 234 L CA -0.041 54.767 54.840 -0.054 0.000 0.874 234 L CB -0.087 41.944 42.059 -0.047 0.000 1.001 234 L HN 0.119 nan 8.230 nan 0.000 0.447 235 L N -0.925 120.256 121.223 -0.070 0.000 2.428 235 L HA -0.012 4.328 4.340 -0.001 0.000 0.190 235 L C 2.253 179.099 176.870 -0.041 0.000 1.255 235 L CA 1.025 55.824 54.840 -0.067 0.000 0.848 235 L CB -1.017 41.008 42.059 -0.056 0.000 1.088 235 L HN 0.204 nan 8.230 nan 0.000 0.500 236 L N 0.325 121.559 121.223 0.018 0.000 2.054 236 L HA -0.316 4.024 4.340 -0.001 0.000 0.220 236 L C 2.629 179.532 176.870 0.055 0.000 1.081 236 L CA 1.593 56.523 54.840 0.149 0.000 0.780 236 L CB -1.213 40.866 42.059 0.034 0.000 0.893 236 L HN 0.509 nan 8.230 nan 0.000 0.438 237 S N 0.704 116.380 115.700 -0.040 0.000 2.272 237 S HA -0.285 4.185 4.470 -0.001 0.000 0.211 237 S C 1.832 176.308 174.600 -0.206 0.000 1.361 237 S CA 1.165 59.297 58.200 -0.113 0.000 2.318 237 S CB -0.986 62.180 63.200 -0.056 0.000 0.571 237 S HN 0.373 nan 8.310 nan 0.000 0.354 238 L N 1.169 122.264 121.223 -0.213 0.000 2.349 238 L HA -0.320 4.020 4.340 -0.001 0.000 0.224 238 L C 2.442 179.069 176.870 -0.405 0.000 1.102 238 L CA 2.250 56.862 54.840 -0.380 0.000 0.833 238 L CB -0.963 40.810 42.059 -0.477 0.000 0.903 238 L HN 0.676 nan 8.230 nan 0.000 0.450 239 S N -0.581 114.895 115.700 -0.374 0.000 2.406 239 S HA -0.162 4.308 4.470 -0.001 0.000 0.211 239 S C 1.979 176.291 174.600 -0.480 0.000 1.045 239 S CA 1.012 58.904 58.200 -0.513 0.000 1.058 239 S CB -0.830 62.020 63.200 -0.582 0.000 1.044 239 S HN 0.660 nan 8.310 nan 0.000 0.413 240 A N 1.534 123.882 122.820 -0.788 0.000 1.923 240 A HA -0.216 4.104 4.320 -0.001 0.000 0.222 240 A C 2.341 179.624 177.584 -0.500 0.000 1.258 240 A CA 2.363 53.959 52.037 -0.736 0.000 0.670 240 A CB -1.607 17.016 19.000 -0.628 0.000 0.834 240 A HN 0.309 nan 8.150 nan 0.000 0.470 241 V N -0.676 118.938 119.914 -0.501 0.000 2.220 241 V HA -0.347 3.772 4.120 -0.001 0.000 0.250 241 V C 2.233 178.353 176.094 0.043 0.000 1.053 241 V CA 2.866 65.067 62.300 -0.165 0.000 1.019 241 V CB -1.067 30.749 31.823 -0.012 0.000 0.646 241 V HN 0.767 nan 8.190 nan 0.000 0.455 242 F N 0.582 120.523 119.950 -0.016 0.000 2.032 242 F HA -0.305 4.222 4.527 -0.001 0.000 0.297 242 F C 2.012 177.834 175.800 0.037 0.000 1.125 242 F CA 2.193 60.241 58.000 0.081 0.000 1.202 242 F CB -1.378 37.806 39.000 0.306 0.000 0.958 242 F HN 0.190 nan 8.300 nan 0.000 0.491 243 F N 1.364 121.558 119.950 0.407 0.000 2.257 243 F HA -0.245 4.281 4.527 -0.001 0.000 0.302 243 F C 2.633 178.281 175.800 -0.253 0.000 1.056 243 F CA 1.415 59.371 58.000 -0.075 0.000 1.353 243 F CB -1.315 37.579 39.000 -0.177 0.000 1.064 243 F HN 0.105 nan 8.300 nan 0.000 0.520 244 S N -0.314 115.345 115.700 -0.067 0.000 2.336 244 S HA -0.166 4.303 4.470 -0.001 0.000 0.214 244 S C 2.414 176.918 174.600 -0.161 0.000 1.032 244 S CA 1.146 59.287 58.200 -0.098 0.000 1.001 244 S CB -1.004 62.203 63.200 0.012 0.000 0.953 244 S HN 0.416 nan 8.310 nan 0.000 0.430 245 A N 1.344 124.057 122.820 -0.178 0.000 1.984 245 A HA -0.261 4.058 4.320 -0.001 0.000 0.224 245 A C 2.144 179.551 177.584 -0.296 0.000 1.256 245 A CA 2.251 54.152 52.037 -0.227 0.000 0.679 245 A CB -1.047 17.768 19.000 -0.308 0.000 0.829 245 A HN 0.485 nan 8.150 nan 0.000 0.483 246 L N -1.031 119.918 121.223 -0.457 0.000 2.005 246 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 246 L C 2.449 179.147 176.870 -0.287 0.000 1.072 246 L CA 2.210 56.796 54.840 -0.423 0.000 0.744 246 L CB -0.993 40.737 42.059 -0.549 0.000 0.895 246 L HN 0.492 nan 8.230 nan 0.000 0.433 247 C N -0.307 118.815 119.300 -0.297 0.000 2.260 247 C HA -0.377 4.082 4.460 -0.001 0.000 0.258 247 C C 2.691 177.641 174.990 -0.065 0.000 1.091 247 C CA 2.146 61.015 59.018 -0.247 0.000 1.816 247 C CB -0.846 26.767 27.740 -0.210 0.000 1.941 247 C HN 0.725 nan 8.230 nan 0.000 0.412 248 M N -0.425 119.196 119.600 0.036 0.000 2.226 248 M HA 0.014 4.494 4.480 -0.001 0.000 0.261 248 M C 1.977 178.297 176.300 0.033 0.000 1.095 248 M CA 1.425 56.801 55.300 0.126 0.000 1.100 248 M CB -1.022 31.686 32.600 0.180 0.000 1.240 248 M HN 0.386 nan 8.290 nan 0.000 0.444 249 I N 0.123 120.700 120.570 0.011 0.000 2.271 249 I HA -0.366 3.803 4.170 -0.001 0.000 0.252 249 I C 2.081 178.184 176.117 -0.025 0.000 1.043 249 I CA 2.010 63.311 61.300 0.002 0.000 1.337 249 I CB -0.468 37.499 38.000 -0.055 0.000 1.024 249 I HN 0.367 nan 8.210 nan 0.000 0.437 250 I N -0.618 119.924 120.570 -0.046 0.000 3.030 250 I HA -0.137 4.033 4.170 -0.001 0.000 0.270 250 I C 2.347 178.462 176.117 -0.003 0.000 1.211 250 I CA 0.821 62.094 61.300 -0.045 0.000 1.479 250 I CB -0.111 37.832 38.000 -0.095 0.000 1.105 250 I HN 0.084 nan 8.210 nan 0.000 0.447 251 T N -0.634 113.939 114.554 0.031 0.000 2.770 251 T HA -0.039 4.310 4.350 -0.001 0.000 0.263 251 T C 1.737 176.220 174.700 -0.361 0.000 1.039 251 T CA 1.375 63.459 62.100 -0.026 0.000 1.142 251 T CB -0.354 68.672 68.868 0.264 0.000 0.868 251 T HN 0.436 nan 8.240 nan 0.000 0.435 252 G N 0.051 108.697 108.800 -0.256 0.000 2.956 252 G HA2 0.056 4.015 3.960 -0.001 0.000 0.207 252 G HA3 0.056 4.015 3.960 -0.001 0.000 0.207 252 G C 1.255 176.198 174.900 0.071 0.000 1.162 252 G CA 1.348 46.383 45.100 -0.109 0.000 0.796 252 G HN 0.647 nan 8.290 nan 0.000 0.527 253 T N -2.640 111.839 114.554 -0.124 0.000 3.100 253 T HA 0.111 4.461 4.350 -0.001 0.000 0.255 253 T C 1.217 175.602 174.700 -0.525 0.000 0.893 253 T CA 0.502 62.491 62.100 -0.185 0.000 0.882 253 T CB -0.026 68.842 68.868 -0.001 0.000 1.266 253 T HN 0.291 nan 8.240 nan 0.000 0.528 254 I N -2.649 117.661 120.570 -0.433 0.000 3.994 254 I HA 0.569 4.738 4.170 -0.001 0.000 0.323 254 I C -0.523 175.523 176.117 -0.118 0.000 1.501 254 I CA -1.196 59.887 61.300 -0.361 0.000 1.112 254 I CB 0.471 38.376 38.000 -0.160 0.000 1.254 254 I HN 0.272 nan 8.210 nan 0.000 0.495 255 W N 1.206 122.105 121.300 -0.668 0.000 2.664 255 W HA 0.340 5.000 4.660 -0.001 0.000 0.314 255 W C -1.058 175.190 176.519 -0.452 0.000 1.010 255 W CA -0.585 56.384 57.345 -0.627 0.000 1.306 255 W CB 1.586 30.385 29.460 -1.101 0.000 1.254 255 W HN -0.023 nan 8.180 nan 0.000 0.404 256 F N 0.889 120.639 119.950 -0.334 0.000 2.619 256 F HA 0.051 4.577 4.527 -0.001 0.000 0.293 256 F C 1.074 176.668 175.800 -0.343 0.000 1.119 256 F CA 0.315 58.191 58.000 -0.207 0.000 1.445 256 F CB -0.332 38.577 39.000 -0.151 0.000 1.119 256 F HN 0.011 nan 8.300 nan 0.000 0.573 257 D N -0.631 119.443 120.400 -0.544 0.000 2.451 257 D HA 0.147 4.787 4.640 -0.001 0.000 0.259 257 D C -0.020 176.066 176.300 -0.358 0.000 1.201 257 D CA -0.534 53.163 54.000 -0.504 0.000 1.028 257 D CB 0.250 40.696 40.800 -0.590 0.000 1.095 257 D HN -0.013 nan 8.370 nan 0.000 0.539 258 Q N -0.554 119.158 119.800 -0.147 0.000 2.373 258 Q HA 0.055 4.394 4.340 -0.001 0.000 0.255 258 Q C 0.247 176.403 176.000 0.260 0.000 0.980 258 Q CA -0.196 55.633 55.803 0.043 0.000 0.882 258 Q CB 0.569 29.336 28.738 0.049 0.000 1.249 258 Q HN 0.539 nan 8.270 nan 0.000 0.438 259 W N 1.836 123.379 121.300 0.405 0.000 2.317 259 W HA -0.254 4.405 4.660 -0.001 0.000 0.318 259 W C 1.814 178.656 176.519 0.539 0.000 1.227 259 W CA 0.724 58.413 57.345 0.574 0.000 1.269 259 W CB -0.275 29.449 29.460 0.440 0.000 1.155 259 W HN 0.517 nan 8.180 nan 0.000 0.484 260 V N 1.274 121.500 119.914 0.519 0.000 3.133 260 V HA -0.325 3.794 4.120 -0.001 0.000 0.273 260 V C 1.110 177.537 176.094 0.554 0.000 1.195 260 V CA 1.935 64.533 62.300 0.496 0.000 1.194 260 V CB -1.182 30.744 31.823 0.171 0.000 0.816 260 V HN 0.312 nan 8.190 nan 0.000 0.548 261 D N -1.810 118.953 120.400 0.605 0.000 2.323 261 D HA -0.103 4.536 4.640 -0.001 0.000 0.218 261 D C 1.727 178.469 176.300 0.736 0.000 0.973 261 D CA 0.313 54.629 54.000 0.528 0.000 0.890 261 D CB -0.248 40.744 40.800 0.320 0.000 1.011 261 D HN 0.590 nan 8.370 nan 0.000 0.499 262 W N 1.944 123.816 121.300 0.954 0.000 2.297 262 W HA -0.332 4.327 4.660 -0.001 0.000 0.343 262 W C 1.507 178.257 176.519 0.385 0.000 1.393 262 W CA 1.710 59.331 57.345 0.459 0.000 1.240 262 W CB -1.080 28.266 29.460 -0.189 0.000 1.092 262 W HN 0.091 nan 8.180 nan 0.000 0.476 263 W N 0.601 122.179 121.300 0.463 0.000 2.351 263 W HA -0.282 4.377 4.660 -0.001 0.000 0.271 263 W C 2.620 179.008 176.519 -0.219 0.000 1.190 263 W CA 1.324 58.726 57.345 0.094 0.000 1.145 263 W CB -0.649 28.956 29.460 0.242 0.000 1.136 263 W HN 0.274 nan 8.180 nan 0.000 0.574 264 Q N -0.291 119.584 119.800 0.125 0.000 2.250 264 Q HA -0.149 4.191 4.340 -0.001 0.000 0.200 264 Q C 2.271 178.262 176.000 -0.015 0.000 0.941 264 Q CA 1.129 56.981 55.803 0.081 0.000 0.872 264 Q CB -0.763 28.067 28.738 0.152 0.000 0.965 264 Q HN 0.624 nan 8.270 nan 0.000 0.480 265 W N 0.257 121.558 121.300 0.002 0.000 2.233 265 W HA -0.332 4.328 4.660 -0.001 0.000 0.306 265 W C 1.292 177.845 176.519 0.056 0.000 1.260 265 W CA 0.764 58.059 57.345 -0.084 0.000 1.276 265 W CB -1.187 28.038 29.460 -0.391 0.000 1.127 265 W HN 0.403 nan 8.180 nan 0.000 0.530 266 W N 2.446 123.192 121.300 -0.924 0.000 2.519 266 W HA -0.098 4.561 4.660 -0.001 0.000 0.313 266 W C 2.100 178.438 176.519 -0.303 0.000 1.156 266 W CA 2.027 58.817 57.345 -0.926 0.000 1.394 266 W CB -0.778 27.996 29.460 -1.143 0.000 1.154 266 W HN -0.228 nan 8.180 nan 0.000 0.498 267 V N 2.132 121.981 119.914 -0.108 0.000 3.488 267 V HA -0.134 3.986 4.120 -0.001 0.000 0.273 267 V C 1.157 177.205 176.094 -0.076 0.000 1.209 267 V CA 1.108 63.379 62.300 -0.047 0.000 1.179 267 V CB -1.767 30.127 31.823 0.119 0.000 0.842 267 V HN 0.050 nan 8.190 nan 0.000 0.515 268 K N 0.844 121.188 120.400 -0.093 0.000 2.399 268 K HA 0.394 4.713 4.320 -0.001 0.000 0.247 268 K C 0.425 176.962 176.600 -0.105 0.000 1.036 268 K CA -0.543 55.712 56.287 -0.054 0.000 0.977 268 K CB 1.348 33.850 32.500 0.004 0.000 1.272 268 K HN 0.102 nan 8.250 nan 0.000 0.501 269 L N -0.426 120.761 121.223 -0.060 0.000 5.820 269 L HA -0.242 4.098 4.340 -0.001 0.000 0.267 269 L C -1.451 175.368 176.870 -0.086 0.000 1.167 269 L CA 0.152 54.952 54.840 -0.066 0.000 1.356 269 L CB -1.344 40.677 42.059 -0.064 0.000 2.143 269 L HN 0.908 nan 8.230 nan 0.000 0.883 270 P HA 0.000 nan 4.420 nan 0.000 0.216 270 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 270 P CB 0.000 31.660 31.700 -0.067 0.000 0.726