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 2d3a_1_I DATA FIRST_RESID 3 DATA SEQUENCE CLTDLVNLNL SDTTEKIIAE YIWIGGSGMD LRSKARTLPG PVTDPSKLPK DATA SEQUENCE WNYDGSSTGQ APGEDSEVIL YPQAIFKDPF RRGNNILVMC DCYTPAGEPI DATA SEQUENCE PTNKRYSAAK IFSSPEVAAE EPWYGIEQEY TLLQKDTNWP LGWPIGGFPG DATA SEQUENCE PQGPYYCGIG AEKSFGRDIV DAHYKACLYA GINISGINGE VMPGQWEFQV DATA SEQUENCE GPSVGISSGD QVWVARYILE RITEIAGVVV TFDPKPIPGD WNGAGAHTNY DATA SEQUENCE STESMRKEGG YEVIKAAIEK LKLRHKEHIA AYGEGNERRL TGRHETADIN DATA SEQUENCE TFSWGVANRG ASVRVGRETE QNGKGYFEDR RPASNMDPYV VTSMIAETTI DATA SEQUENCE VWK 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.990 174.990 -0.000 0.000 1.270 3 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 3 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 4 L N 1.912 123.134 121.223 -0.002 0.000 2.131 4 L HA 0.037 4.376 4.340 -0.001 0.000 0.206 4 L C 2.829 179.699 176.870 -0.000 0.000 1.087 4 L CA 2.906 57.745 54.840 -0.002 0.000 0.767 4 L CB -0.526 41.531 42.059 -0.005 0.000 0.917 4 L HN 0.929 nan 8.230 nan 0.000 0.441 5 T N -4.766 109.787 114.554 -0.001 0.000 2.915 5 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 5 T C 1.623 176.325 174.700 0.002 0.000 1.071 5 T CA 1.074 63.174 62.100 0.000 0.000 1.132 5 T CB -0.462 68.405 68.868 -0.002 0.000 0.878 5 T HN 0.224 nan 8.240 nan 0.000 0.479 6 D N 1.543 121.944 120.400 0.002 0.000 2.149 6 D HA -0.032 4.608 4.640 -0.001 0.000 0.198 6 D C 2.021 178.325 176.300 0.006 0.000 0.990 6 D CA 1.021 55.023 54.000 0.003 0.000 0.839 6 D CB -0.204 40.597 40.800 0.002 0.000 0.948 6 D HN 0.424 nan 8.370 nan 0.000 0.460 7 L N -0.059 121.169 121.223 0.007 0.000 2.162 7 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 7 L C 2.534 179.413 176.870 0.015 0.000 1.086 7 L CA 0.254 55.100 54.840 0.010 0.000 0.778 7 L CB -0.185 41.879 42.059 0.009 0.000 0.928 7 L HN -0.118 nan 8.230 nan 0.000 0.446 8 V N 0.262 120.185 119.914 0.014 0.000 2.407 8 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 8 V C 1.630 177.740 176.094 0.026 0.000 1.055 8 V CA 1.558 63.870 62.300 0.021 0.000 1.049 8 V CB -0.510 31.324 31.823 0.017 0.000 0.662 8 V HN 0.499 nan 8.190 nan 0.000 0.455 9 N N -0.209 118.501 118.700 0.017 0.000 2.322 9 N HA 0.182 4.922 4.740 -0.001 0.000 0.194 9 N C 0.397 175.915 175.510 0.013 0.000 1.126 9 N CA 0.006 53.064 53.050 0.013 0.000 0.845 9 N CB 0.012 38.501 38.487 0.003 0.000 0.976 9 N HN 0.379 nan 8.380 nan 0.000 0.475 10 L N 1.614 122.846 121.223 0.016 0.000 2.615 10 L HA -0.102 4.238 4.340 -0.001 0.000 0.284 10 L C 0.761 177.642 176.870 0.020 0.000 1.237 10 L CA 0.203 55.053 54.840 0.016 0.000 0.905 10 L CB 0.106 42.176 42.059 0.018 0.000 1.149 10 L HN 0.031 nan 8.230 nan 0.000 0.499 11 N N 3.729 122.440 118.700 0.017 0.000 2.415 11 N HA 0.155 4.894 4.740 -0.001 0.000 0.246 11 N C 0.676 176.198 175.510 0.020 0.000 1.078 11 N CA -0.064 52.998 53.050 0.020 0.000 0.942 11 N CB 0.859 39.356 38.487 0.016 0.000 1.140 11 N HN 0.521 nan 8.380 nan 0.000 0.501 12 L N 1.691 122.929 121.223 0.025 0.000 2.217 12 L HA -0.077 4.263 4.340 -0.001 0.000 0.211 12 L C 1.832 178.714 176.870 0.019 0.000 1.107 12 L CA 0.489 55.342 54.840 0.023 0.000 0.783 12 L CB -0.238 41.837 42.059 0.027 0.000 0.919 12 L HN 0.488 nan 8.230 nan 0.000 0.442 13 S N 0.069 115.781 115.700 0.020 0.000 2.423 13 S HA -0.206 4.264 4.470 -0.001 0.000 0.238 13 S C 1.230 175.838 174.600 0.012 0.000 1.028 13 S CA 1.482 59.692 58.200 0.016 0.000 1.000 13 S CB -0.367 62.843 63.200 0.018 0.000 0.797 13 S HN 0.493 nan 8.310 nan 0.000 0.487 14 D N 0.550 120.957 120.400 0.012 0.000 2.371 14 D HA 0.033 4.673 4.640 -0.001 0.000 0.221 14 D C 1.292 177.597 176.300 0.008 0.000 0.986 14 D CA 0.911 54.916 54.000 0.009 0.000 0.899 14 D CB -0.085 40.720 40.800 0.008 0.000 0.902 14 D HN 0.450 nan 8.370 nan 0.000 0.530 15 T N -1.669 112.890 114.554 0.009 0.000 3.048 15 T HA 0.091 4.441 4.350 -0.001 0.000 0.254 15 T C 0.809 175.514 174.700 0.007 0.000 0.942 15 T CA 0.175 62.280 62.100 0.008 0.000 0.931 15 T CB 1.132 70.006 68.868 0.009 0.000 1.220 15 T HN 0.213 nan 8.240 nan 0.000 0.503 16 T N -0.434 114.125 114.554 0.009 0.000 2.787 16 T HA 0.514 4.863 4.350 -0.001 0.000 0.297 16 T C -0.135 174.569 174.700 0.007 0.000 1.221 16 T CA -0.754 61.350 62.100 0.007 0.000 1.006 16 T CB 2.382 71.254 68.868 0.007 0.000 1.328 16 T HN -0.095 nan 8.240 nan 0.000 0.509 17 E N -0.129 120.073 120.200 0.005 0.000 2.447 17 E HA 0.099 4.448 4.350 -0.001 0.000 0.195 17 E C 0.207 176.810 176.600 0.005 0.000 1.028 17 E CA 0.016 56.418 56.400 0.004 0.000 0.876 17 E CB 0.245 29.945 29.700 -0.000 0.000 0.885 17 E HN 0.427 nan 8.360 nan 0.000 0.500 18 K N 0.910 121.314 120.400 0.006 0.000 2.440 18 K HA 0.090 4.409 4.320 -0.001 0.000 0.270 18 K C -0.411 176.198 176.600 0.015 0.000 0.980 18 K CA 0.345 56.636 56.287 0.006 0.000 0.953 18 K CB 0.519 33.022 32.500 0.006 0.000 0.925 18 K HN -0.128 nan 8.250 nan 0.000 0.497 19 I N 2.283 122.863 120.570 0.017 0.000 2.730 19 I HA 0.337 4.507 4.170 -0.001 0.000 0.298 19 I C -0.724 175.417 176.117 0.040 0.000 1.089 19 I CA -0.542 60.776 61.300 0.030 0.000 1.041 19 I CB 1.905 39.919 38.000 0.024 0.000 1.235 19 I HN 0.426 nan 8.210 nan 0.000 0.423 20 I N 4.757 125.365 120.570 0.063 0.000 2.359 20 I HA 0.693 4.863 4.170 -0.001 0.000 0.294 20 I C -0.154 176.033 176.117 0.116 0.000 0.987 20 I CA -0.571 60.781 61.300 0.086 0.000 1.225 20 I CB 1.611 39.670 38.000 0.099 0.000 1.366 20 I HN 0.615 nan 8.210 nan 0.000 0.466 21 A N 4.771 127.682 122.820 0.151 0.000 2.330 21 A HA 0.579 4.899 4.320 -0.001 0.000 0.313 21 A C -0.633 177.159 177.584 0.346 0.000 1.124 21 A CA -0.504 51.664 52.037 0.218 0.000 0.774 21 A CB 1.091 20.235 19.000 0.241 0.000 1.198 21 A HN 0.690 nan 8.150 nan 0.000 0.465 22 E N 1.934 122.311 120.200 0.295 0.000 2.046 22 E HA 0.433 4.782 4.350 -0.001 0.000 0.279 22 E C -1.651 175.152 176.600 0.339 0.000 0.989 22 E CA -0.113 56.481 56.400 0.325 0.000 0.798 22 E CB 0.116 29.954 29.700 0.230 0.000 1.086 22 E HN 0.480 nan 8.360 nan 0.000 0.399 23 Y N 4.429 124.901 120.300 0.288 0.000 2.436 23 Y HA 0.282 4.832 4.550 -0.001 0.000 0.343 23 Y C 0.150 176.212 175.900 0.269 0.000 1.008 23 Y CA -0.458 57.836 58.100 0.324 0.000 1.241 23 Y CB 0.452 39.225 38.460 0.521 0.000 1.153 23 Y HN 0.446 nan 8.280 nan 0.000 0.521 24 I N 4.613 125.304 120.570 0.203 0.000 2.412 24 I HA 0.371 4.541 4.170 -0.001 0.000 0.296 24 I C -0.614 175.622 176.117 0.199 0.000 0.987 24 I CA -0.676 60.615 61.300 -0.015 0.000 1.180 24 I CB 0.976 38.771 38.000 -0.342 0.000 1.340 24 I HN 0.716 nan 8.210 nan 0.000 0.455 25 W N 5.816 127.034 121.300 -0.136 0.000 3.038 25 W HA 0.787 5.447 4.660 -0.001 0.000 0.347 25 W C -2.109 174.261 176.519 -0.248 0.000 1.219 25 W CA -1.050 56.193 57.345 -0.170 0.000 1.142 25 W CB 0.455 29.823 29.460 -0.153 0.000 1.484 25 W HN 0.088 nan 8.180 nan 0.000 0.586 26 I N 2.809 123.322 120.570 -0.095 0.000 2.336 26 I HA 0.544 4.714 4.170 -0.001 0.000 0.292 26 I C 0.994 177.064 176.117 -0.078 0.000 0.991 26 I CA -0.534 60.592 61.300 -0.289 0.000 1.227 26 I CB 1.063 38.770 38.000 -0.488 0.000 1.366 26 I HN 0.737 nan 8.210 nan 0.000 0.466 27 G N 3.151 111.856 108.800 -0.158 0.000 2.535 27 G HA2 0.309 4.269 3.960 -0.001 0.000 0.282 27 G HA3 0.309 4.269 3.960 -0.001 0.000 0.282 27 G C 1.067 175.978 174.900 0.018 0.000 1.350 27 G CA -0.038 45.047 45.100 -0.025 0.000 1.039 27 G HN 0.793 nan 8.290 nan 0.000 0.509 28 G N -0.692 108.137 108.800 0.048 0.000 2.462 28 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.220 28 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.220 28 G C 1.964 176.879 174.900 0.025 0.000 1.121 28 G CA 1.809 46.935 45.100 0.044 0.000 0.758 28 G HN 1.017 nan 8.290 nan 0.000 0.559 29 S N -0.463 115.247 115.700 0.016 0.000 2.562 29 S HA 0.319 4.789 4.470 -0.001 0.000 0.221 29 S C 2.091 176.711 174.600 0.033 0.000 0.975 29 S CA 0.974 59.188 58.200 0.024 0.000 0.918 29 S CB -0.225 62.990 63.200 0.025 0.000 0.772 29 S HN 1.512 nan 8.310 nan 0.000 0.531 30 G N 0.893 109.703 108.800 0.017 0.000 2.257 30 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.267 30 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.267 30 G C 0.716 175.661 174.900 0.074 0.000 0.984 30 G CA 0.790 45.908 45.100 0.031 0.000 0.626 30 G HN 0.501 nan 8.290 nan 0.000 0.540 31 M N 1.321 120.966 119.600 0.076 0.000 2.306 31 M HA 0.211 4.691 4.480 -0.001 0.000 0.292 31 M C -0.051 176.311 176.300 0.103 0.000 1.018 31 M CA 0.409 55.801 55.300 0.154 0.000 1.007 31 M CB 0.353 33.035 32.600 0.136 0.000 1.510 31 M HN 0.461 nan 8.290 nan 0.000 0.537 32 D N 1.550 121.948 120.400 -0.003 0.000 2.329 32 D HA 0.297 4.937 4.640 -0.001 0.000 0.232 32 D C -0.420 175.789 176.300 -0.151 0.000 1.088 32 D CA -0.256 53.719 54.000 -0.042 0.000 0.835 32 D CB 1.555 42.323 40.800 -0.054 0.000 1.078 32 D HN 0.138 nan 8.370 nan 0.000 0.495 33 L N 2.304 123.464 121.223 -0.105 0.000 2.380 33 L HA 0.291 4.631 4.340 -0.001 0.000 0.273 33 L C 0.852 177.530 176.870 -0.319 0.000 1.138 33 L CA -0.270 54.463 54.840 -0.179 0.000 0.832 33 L CB 0.519 42.613 42.059 0.059 0.000 1.124 33 L HN 0.175 nan 8.230 nan 0.000 0.454 34 R N 2.125 122.216 120.500 -0.681 0.000 2.807 34 R HA 0.742 5.082 4.340 -0.001 0.000 0.276 34 R C -0.899 174.748 176.300 -1.089 0.000 0.979 34 R CA -0.728 54.767 56.100 -1.010 0.000 0.928 34 R CB 2.122 31.404 30.300 -1.696 0.000 1.191 34 R HN 0.720 nan 8.270 nan 0.000 0.471 35 S N 0.185 115.460 115.700 -0.708 0.000 2.565 35 S HA 0.685 5.155 4.470 -0.001 0.000 0.269 35 S C -1.377 173.238 174.600 0.025 0.000 1.153 35 S CA -0.956 57.090 58.200 -0.257 0.000 0.835 35 S CB 2.462 65.643 63.200 -0.032 0.000 1.122 35 S HN 0.681 nan 8.310 nan 0.000 0.462 36 K N 0.316 120.874 120.400 0.265 0.000 2.555 36 K HA 0.861 5.181 4.320 -0.001 0.000 0.279 36 K C -1.338 175.516 176.600 0.424 0.000 0.986 36 K CA -1.138 55.310 56.287 0.270 0.000 0.880 36 K CB 1.550 34.161 32.500 0.184 0.000 1.474 36 K HN 1.101 nan 8.250 nan 0.000 0.433 37 A N 1.352 124.410 122.820 0.396 0.000 2.365 37 A HA 0.791 5.111 4.320 -0.001 0.000 0.318 37 A C -1.066 176.715 177.584 0.327 0.000 1.091 37 A CA -0.977 51.282 52.037 0.369 0.000 0.763 37 A CB 1.236 20.382 19.000 0.244 0.000 1.248 37 A HN 0.873 nan 8.150 nan 0.000 0.442 38 R N 0.312 120.893 120.500 0.136 0.000 2.771 38 R HA 0.739 5.079 4.340 -0.001 0.000 0.274 38 R C -1.317 174.947 176.300 -0.060 0.000 0.987 38 R CA -0.505 55.533 56.100 -0.102 0.000 0.908 38 R CB 1.321 31.195 30.300 -0.709 0.000 1.213 38 R HN 0.442 nan 8.270 nan 0.000 0.468 39 T N 3.091 117.602 114.554 -0.071 0.000 2.856 39 T HA 0.399 4.749 4.350 -0.001 0.000 0.292 39 T C 0.028 174.686 174.700 -0.070 0.000 0.980 39 T CA -0.502 61.576 62.100 -0.037 0.000 1.091 39 T CB 0.621 69.477 68.868 -0.019 0.000 0.936 39 T HN 0.279 nan 8.240 nan 0.000 0.503 40 L N 4.183 125.385 121.223 -0.036 0.000 2.354 40 L HA 0.368 4.707 4.340 -0.001 0.000 0.269 40 L C -1.693 175.163 176.870 -0.024 0.000 1.005 40 L CA -2.672 52.144 54.840 -0.040 0.000 0.819 40 L CB 2.279 44.327 42.059 -0.019 0.000 1.311 40 L HN 0.353 nan 8.230 nan 0.000 0.423 41 P HA -0.029 nan 4.420 nan 0.000 0.220 41 P C 0.295 177.588 177.300 -0.012 0.000 1.148 41 P CA 0.549 63.638 63.100 -0.020 0.000 0.803 41 P CB 0.354 32.040 31.700 -0.024 0.000 0.782 42 G N -2.318 106.476 108.800 -0.011 0.000 2.608 42 G HA2 0.464 4.424 3.960 -0.001 0.000 0.291 42 G HA3 0.464 4.424 3.960 -0.001 0.000 0.291 42 G C -3.280 171.617 174.900 -0.006 0.000 1.425 42 G CA -1.124 43.972 45.100 -0.007 0.000 0.787 42 G HN -0.341 nan 8.290 nan 0.000 0.484 43 P HA 0.377 nan 4.420 nan 0.000 0.267 43 P C -0.611 176.680 177.300 -0.015 0.000 1.201 43 P CA -0.152 62.943 63.100 -0.008 0.000 0.775 43 P CB 1.033 32.727 31.700 -0.010 0.000 0.854 44 V N 1.540 121.443 119.914 -0.019 0.000 2.851 44 V HA 0.276 4.396 4.120 -0.001 0.000 0.307 44 V C 0.551 176.620 176.094 -0.041 0.000 1.129 44 V CA -0.355 61.928 62.300 -0.028 0.000 0.932 44 V CB 2.108 33.916 31.823 -0.024 0.000 1.024 44 V HN 0.639 nan 8.190 nan 0.000 0.426 45 T N -0.682 113.843 114.554 -0.049 0.000 2.975 45 T HA 0.178 4.528 4.350 -0.001 0.000 0.257 45 T C 0.024 174.679 174.700 -0.076 0.000 1.003 45 T CA 0.022 62.082 62.100 -0.066 0.000 0.932 45 T CB 0.261 69.093 68.868 -0.061 0.000 1.087 45 T HN 0.636 nan 8.240 nan 0.000 0.512 46 D N 1.663 122.026 120.400 -0.062 0.000 2.408 46 D HA 0.396 5.036 4.640 -0.001 0.000 0.243 46 D C -1.912 174.352 176.300 -0.060 0.000 1.075 46 D CA -2.513 51.450 54.000 -0.062 0.000 0.832 46 D CB 2.103 42.875 40.800 -0.047 0.000 1.162 46 D HN -0.250 nan 8.370 nan 0.000 0.515 47 P HA -0.220 nan 4.420 nan 0.000 0.218 47 P C 1.045 178.321 177.300 -0.040 0.000 1.154 47 P CA 1.419 64.483 63.100 -0.060 0.000 0.872 47 P CB 0.033 31.702 31.700 -0.052 0.000 0.790 48 S N -1.435 114.242 115.700 -0.038 0.000 2.522 48 S HA -0.002 4.468 4.470 -0.001 0.000 0.227 48 S C 1.430 176.006 174.600 -0.039 0.000 0.986 48 S CA 0.606 58.782 58.200 -0.039 0.000 0.929 48 S CB -0.682 62.495 63.200 -0.038 0.000 0.769 48 S HN 0.237 nan 8.310 nan 0.000 0.529 49 K N 0.601 120.980 120.400 -0.035 0.000 2.404 49 K HA 0.329 4.648 4.320 -0.001 0.000 0.194 49 K C -0.224 176.363 176.600 -0.022 0.000 1.023 49 K CA -0.038 56.231 56.287 -0.030 0.000 1.094 49 K CB 0.004 32.486 32.500 -0.030 0.000 0.841 49 K HN 0.377 nan 8.250 nan 0.000 0.523 50 L N 3.119 124.334 121.223 -0.014 0.000 2.312 50 L HA 0.269 4.609 4.340 -0.001 0.000 0.281 50 L C -2.000 174.896 176.870 0.044 0.000 1.070 50 L CA -2.290 52.562 54.840 0.019 0.000 0.805 50 L CB 0.576 42.643 42.059 0.013 0.000 1.174 50 L HN -0.064 nan 8.230 nan 0.000 0.434 51 P HA 0.107 nan 4.420 nan 0.000 0.269 51 P C -0.835 176.551 177.300 0.143 0.000 1.209 51 P CA -0.334 62.791 63.100 0.041 0.000 0.776 51 P CB 0.696 32.376 31.700 -0.032 0.000 0.876 52 K N 0.699 121.162 120.400 0.105 0.000 2.187 52 K HA 0.291 4.611 4.320 -0.001 0.000 0.247 52 K C -0.269 176.496 176.600 0.276 0.000 1.019 52 K CA 0.232 56.642 56.287 0.204 0.000 0.893 52 K CB 0.324 32.876 32.500 0.087 0.000 1.025 52 K HN 0.479 nan 8.250 nan 0.000 0.500 53 W N 0.559 121.910 121.300 0.084 0.000 2.961 53 W HA 0.292 4.952 4.660 -0.001 0.000 0.368 53 W C -1.474 175.015 176.519 -0.049 0.000 1.213 53 W CA -0.670 56.641 57.345 -0.057 0.000 1.173 53 W CB 0.814 30.104 29.460 -0.282 0.000 1.487 53 W HN 0.792 nan 8.180 nan 0.000 0.585 54 N N 0.622 119.220 118.700 -0.170 0.000 2.902 54 N HA 0.600 5.340 4.740 -0.001 0.000 0.268 54 N C -1.610 173.543 175.510 -0.595 0.000 1.450 54 N CA -0.381 52.457 53.050 -0.354 0.000 0.819 54 N CB 2.960 41.306 38.487 -0.237 0.000 1.540 54 N HN 0.456 nan 8.380 nan 0.000 0.545 55 Y N -2.747 117.218 120.300 -0.558 0.000 2.705 55 Y HA 0.443 4.993 4.550 -0.001 0.000 0.332 55 Y C -1.465 174.258 175.900 -0.296 0.000 1.221 55 Y CA -1.186 56.596 58.100 -0.530 0.000 1.059 55 Y CB 0.466 38.471 38.460 -0.758 0.000 1.298 55 Y HN 0.391 nan 8.280 nan 0.000 0.459 56 D N 0.874 121.312 120.400 0.063 0.000 2.383 56 D HA 0.214 4.854 4.640 -0.001 0.000 0.245 56 D C 1.138 177.540 176.300 0.170 0.000 1.263 56 D CA 0.722 54.745 54.000 0.038 0.000 0.936 56 D CB 0.970 41.808 40.800 0.063 0.000 1.053 56 D HN 0.922 nan 8.370 nan 0.000 0.507 57 G N 2.165 110.922 108.800 -0.071 0.000 2.471 57 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 57 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 57 G C 1.457 176.407 174.900 0.084 0.000 1.125 57 G CA 0.865 45.992 45.100 0.045 0.000 0.775 57 G HN 0.536 nan 8.290 nan 0.000 0.548 58 S N -0.197 115.523 115.700 0.034 0.000 2.515 58 S HA 0.060 4.530 4.470 -0.001 0.000 0.231 58 S C 2.007 176.641 174.600 0.056 0.000 0.987 58 S CA 1.327 59.547 58.200 0.032 0.000 0.936 58 S CB -0.039 63.165 63.200 0.007 0.000 0.766 58 S HN 0.102 nan 8.310 nan 0.000 0.528 59 S N 1.057 116.812 115.700 0.091 0.000 2.556 59 S HA 0.145 4.614 4.470 -0.001 0.000 0.216 59 S C 1.249 175.907 174.600 0.096 0.000 0.970 59 S CA 0.568 58.818 58.200 0.083 0.000 0.912 59 S CB 0.361 63.611 63.200 0.083 0.000 0.790 59 S HN 0.903 nan 8.310 nan 0.000 0.504 60 T N -2.404 112.233 114.554 0.137 0.000 3.170 60 T HA 0.437 4.787 4.350 -0.001 0.000 0.288 60 T C 1.036 175.800 174.700 0.108 0.000 0.992 60 T CA 0.364 62.544 62.100 0.134 0.000 0.909 60 T CB 0.391 69.400 68.868 0.234 0.000 1.133 60 T HN 0.323 nan 8.240 nan 0.000 0.530 61 G N 1.724 110.574 108.800 0.082 0.000 2.246 61 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.273 61 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.273 61 G C 0.215 175.149 174.900 0.057 0.000 1.055 61 G CA 0.512 45.645 45.100 0.055 0.000 0.851 61 G HN 0.613 nan 8.290 nan 0.000 0.500 62 Q N -1.485 118.358 119.800 0.070 0.000 2.113 62 Q HA 0.593 4.933 4.340 -0.001 0.000 0.225 62 Q C 0.539 176.539 176.000 -0.000 0.000 0.786 62 Q CA 0.591 56.425 55.803 0.052 0.000 0.989 62 Q CB 1.394 30.204 28.738 0.120 0.000 1.174 62 Q HN 1.291 nan 8.270 nan 0.000 0.470 63 A N 1.401 124.218 122.820 -0.005 0.000 2.599 63 A HA 0.620 4.939 4.320 -0.001 0.000 0.294 63 A C -2.935 174.636 177.584 -0.023 0.000 1.055 63 A CA -1.125 50.890 52.037 -0.037 0.000 0.683 63 A CB 1.081 20.031 19.000 -0.084 0.000 1.278 63 A HN -0.128 nan 8.150 nan 0.000 0.412 64 P HA 0.306 nan 4.420 nan 0.000 0.276 64 P C 1.064 178.350 177.300 -0.023 0.000 1.252 64 P CA 0.402 63.490 63.100 -0.020 0.000 0.802 64 P CB 0.974 32.662 31.700 -0.020 0.000 1.035 65 G N 1.532 110.323 108.800 -0.015 0.000 2.442 65 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 65 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 65 G C 0.947 175.835 174.900 -0.021 0.000 1.141 65 G CA 0.718 45.809 45.100 -0.015 0.000 0.763 65 G HN 0.517 nan 8.290 nan 0.000 0.554 66 E N -0.111 120.077 120.200 -0.020 0.000 2.285 66 E HA 0.098 4.448 4.350 -0.001 0.000 0.194 66 E C 0.398 176.980 176.600 -0.029 0.000 0.997 66 E CA 0.801 57.188 56.400 -0.022 0.000 0.845 66 E CB 0.232 29.921 29.700 -0.017 0.000 0.782 66 E HN 0.361 nan 8.360 nan 0.000 0.491 67 D N -0.639 119.739 120.400 -0.036 0.000 2.552 67 D HA 0.117 4.757 4.640 -0.001 0.000 0.285 67 D C 0.168 176.428 176.300 -0.067 0.000 1.206 67 D CA -0.060 53.911 54.000 -0.048 0.000 0.826 67 D CB 0.150 40.924 40.800 -0.043 0.000 1.179 67 D HN -0.035 nan 8.370 nan 0.000 0.508 68 S N 0.449 116.105 115.700 -0.073 0.000 2.503 68 S HA 0.108 4.578 4.470 -0.001 0.000 0.217 68 S C 0.634 175.139 174.600 -0.159 0.000 0.999 68 S CA -0.164 57.981 58.200 -0.091 0.000 0.914 68 S CB -0.042 63.119 63.200 -0.064 0.000 0.782 68 S HN 0.289 nan 8.310 nan 0.000 0.520 69 E N 1.421 121.519 120.200 -0.169 0.000 2.316 69 E HA 0.449 4.799 4.350 -0.001 0.000 0.275 69 E C -1.131 175.271 176.600 -0.330 0.000 1.029 69 E CA -0.377 55.874 56.400 -0.248 0.000 0.871 69 E CB 1.487 31.084 29.700 -0.173 0.000 1.022 69 E HN 0.115 nan 8.360 nan 0.000 0.418 70 V N 4.278 123.844 119.914 -0.579 0.000 2.769 70 V HA 0.357 4.477 4.120 -0.001 0.000 0.312 70 V C -0.217 175.535 176.094 -0.569 0.000 1.061 70 V CA -0.940 60.982 62.300 -0.629 0.000 0.931 70 V CB 1.850 33.120 31.823 -0.923 0.000 1.010 70 V HN 0.545 nan 8.190 nan 0.000 0.433 71 I N 4.125 124.530 120.570 -0.275 0.000 2.412 71 I HA 0.479 4.649 4.170 -0.001 0.000 0.296 71 I C -0.385 175.766 176.117 0.057 0.000 0.987 71 I CA -0.500 60.767 61.300 -0.055 0.000 1.180 71 I CB 1.579 39.651 38.000 0.119 0.000 1.340 71 I HN 0.379 nan 8.210 nan 0.000 0.455 72 L N 6.097 127.437 121.223 0.195 0.000 2.287 72 L HA 0.364 4.703 4.340 -0.001 0.000 0.287 72 L C -1.082 176.131 176.870 0.572 0.000 1.022 72 L CA -0.692 54.339 54.840 0.317 0.000 0.814 72 L CB 0.993 43.241 42.059 0.316 0.000 1.217 72 L HN 0.326 nan 8.230 nan 0.000 0.420 73 Y N 3.619 124.082 120.300 0.272 0.000 2.369 73 Y HA 0.363 4.913 4.550 -0.001 0.000 0.337 73 Y C -2.093 173.911 175.900 0.175 0.000 0.961 73 Y CA -3.845 54.382 58.100 0.212 0.000 1.186 73 Y CB 0.813 39.400 38.460 0.212 0.000 1.139 73 Y HN 0.364 nan 8.280 nan 0.000 0.494 74 P HA 0.024 nan 4.420 nan 0.000 0.261 74 P C 0.206 177.568 177.300 0.104 0.000 1.183 74 P CA 0.390 63.540 63.100 0.083 0.000 0.761 74 P CB 0.887 32.581 31.700 -0.009 0.000 0.785 75 Q N 1.581 121.437 119.800 0.094 0.000 2.404 75 Q HA 0.362 4.702 4.340 -0.001 0.000 0.262 75 Q C 0.334 176.358 176.000 0.039 0.000 0.846 75 Q CA 0.453 56.313 55.803 0.096 0.000 0.978 75 Q CB 0.875 29.702 28.738 0.148 0.000 1.156 75 Q HN 0.501 nan 8.270 nan 0.000 0.548 76 A N 0.771 123.602 122.820 0.019 0.000 2.515 76 A HA 0.735 5.055 4.320 -0.001 0.000 0.298 76 A C -1.198 176.265 177.584 -0.202 0.000 1.059 76 A CA -0.550 51.423 52.037 -0.108 0.000 0.698 76 A CB 1.324 20.318 19.000 -0.010 0.000 1.289 76 A HN 0.117 nan 8.150 nan 0.000 0.404 77 I N 1.285 121.595 120.570 -0.434 0.000 2.474 77 I HA 0.602 4.772 4.170 -0.001 0.000 0.294 77 I C -1.261 174.448 176.117 -0.679 0.000 1.005 77 I CA -0.351 60.739 61.300 -0.350 0.000 1.113 77 I CB 1.677 39.544 38.000 -0.223 0.000 1.289 77 I HN 0.607 nan 8.210 nan 0.000 0.436 78 F N 3.285 123.217 119.950 -0.029 0.000 2.603 78 F HA 0.472 4.999 4.527 -0.001 0.000 0.317 78 F C -0.059 175.725 175.800 -0.026 0.000 1.066 78 F CA -1.055 56.926 58.000 -0.032 0.000 0.941 78 F CB 1.346 40.338 39.000 -0.014 0.000 1.291 78 F HN 0.183 nan 8.300 nan 0.000 0.472 79 K N 0.743 121.219 120.400 0.127 0.000 2.350 79 K HA 0.116 4.436 4.320 -0.001 0.000 0.279 79 K C -0.743 175.978 176.600 0.201 0.000 1.027 79 K CA -0.434 55.897 56.287 0.073 0.000 0.969 79 K CB 0.396 32.791 32.500 -0.176 0.000 0.954 79 K HN 0.412 nan 8.250 nan 0.000 0.474 80 D N 4.155 124.688 120.400 0.222 0.000 2.336 80 D HA 0.059 4.698 4.640 -0.001 0.000 0.249 80 D C -1.624 174.758 176.300 0.137 0.000 1.213 80 D CA -2.286 51.834 54.000 0.199 0.000 0.870 80 D CB 1.161 42.088 40.800 0.212 0.000 1.076 80 D HN 0.244 nan 8.370 nan 0.000 0.483 81 P HA -0.036 nan 4.420 nan 0.000 0.233 81 P C 1.084 178.051 177.300 -0.554 0.000 1.167 81 P CA 0.570 63.367 63.100 -0.504 0.000 0.770 81 P CB 0.107 31.416 31.700 -0.651 0.000 0.837 82 F N 0.578 120.516 119.950 -0.019 0.000 2.164 82 F HA 0.162 4.689 4.527 -0.000 0.000 0.287 82 F C 2.748 178.541 175.800 -0.011 0.000 1.086 82 F CA 0.584 58.570 58.000 -0.023 0.000 1.249 82 F CB -0.712 38.297 39.000 0.015 0.000 1.059 82 F HN -0.320 nan 8.300 nan 0.000 0.490 83 R N 0.250 120.881 120.500 0.218 0.000 2.153 83 R HA 0.080 4.420 4.340 -0.001 0.000 0.218 83 R C 0.610 176.962 176.300 0.086 0.000 1.072 83 R CA 0.305 56.489 56.100 0.139 0.000 0.990 83 R CB -0.184 30.207 30.300 0.152 0.000 0.889 83 R HN 0.224 nan 8.270 nan 0.000 0.452 84 R N -1.863 118.681 120.500 0.073 0.000 3.819 84 R HA -0.276 4.064 4.340 -0.001 0.000 0.488 84 R C 0.870 177.249 176.300 0.131 0.000 0.241 84 R CA 0.840 56.989 56.100 0.081 0.000 1.530 84 R CB -1.501 28.773 30.300 -0.042 0.000 1.019 84 R HN 0.486 nan 8.270 nan 0.000 0.557 85 G N -0.254 108.624 108.800 0.131 0.000 2.583 85 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.292 85 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.292 85 G C 0.088 175.044 174.900 0.094 0.000 1.203 85 G CA 0.658 45.816 45.100 0.095 0.000 0.987 85 G HN 0.637 nan 8.290 nan 0.000 0.554 86 N N 2.422 121.161 118.700 0.064 0.000 2.251 86 N HA 0.104 4.844 4.740 -0.001 0.000 0.217 86 N C 0.214 175.758 175.510 0.056 0.000 1.124 86 N CA -0.024 53.054 53.050 0.046 0.000 0.843 86 N CB -0.095 38.407 38.487 0.026 0.000 1.024 86 N HN 0.465 nan 8.380 nan 0.000 0.501 87 N N 1.434 120.185 118.700 0.084 0.000 2.503 87 N HA 0.267 5.007 4.740 -0.001 0.000 0.267 87 N C 0.375 175.951 175.510 0.109 0.000 1.214 87 N CA 0.034 53.142 53.050 0.097 0.000 0.959 87 N CB 1.566 40.122 38.487 0.115 0.000 1.142 87 N HN 0.202 nan 8.380 nan 0.000 0.455 88 I N -2.422 118.214 120.570 0.110 0.000 2.828 88 I HA 0.525 4.694 4.170 -0.001 0.000 0.302 88 I C -1.027 175.170 176.117 0.133 0.000 1.101 88 I CA -1.078 60.285 61.300 0.105 0.000 1.031 88 I CB 1.687 39.717 38.000 0.049 0.000 1.231 88 I HN 0.121 nan 8.210 nan 0.000 0.427 89 L N 4.444 125.758 121.223 0.151 0.000 2.322 89 L HA 0.722 5.062 4.340 -0.001 0.000 0.279 89 L C -0.777 176.158 176.870 0.108 0.000 1.036 89 L CA -1.146 53.775 54.840 0.135 0.000 0.807 89 L CB 1.926 44.083 42.059 0.162 0.000 1.226 89 L HN 0.412 nan 8.230 nan 0.000 0.433 90 V N 3.167 123.089 119.914 0.013 0.000 2.447 90 V HA 0.269 4.389 4.120 -0.001 0.000 0.292 90 V C -0.066 176.021 176.094 -0.013 0.000 1.021 90 V CA -0.428 61.827 62.300 -0.075 0.000 0.850 90 V CB 1.570 33.145 31.823 -0.414 0.000 1.005 90 V HN 0.701 nan 8.190 nan 0.000 0.426 91 M N 5.156 124.825 119.600 0.115 0.000 2.217 91 M HA 0.433 4.913 4.480 -0.001 0.000 0.352 91 M C -0.338 176.042 176.300 0.134 0.000 1.376 91 M CA 0.671 56.059 55.300 0.147 0.000 1.107 91 M CB 0.131 32.892 32.600 0.269 0.000 1.723 91 M HN 0.770 nan 8.290 nan 0.000 0.461 92 C N 2.593 121.991 119.300 0.163 0.000 2.967 92 C HA 0.817 5.276 4.460 -0.001 0.000 0.372 92 C C -0.503 174.594 174.990 0.177 0.000 1.455 92 C CA -0.651 58.489 59.018 0.203 0.000 1.638 92 C CB 2.216 30.125 27.740 0.281 0.000 2.096 92 C HN 0.812 nan 8.230 nan 0.000 0.466 93 D N -0.811 119.692 120.400 0.172 0.000 2.857 93 D HA 0.556 5.196 4.640 -0.001 0.000 0.227 93 D C -1.485 174.767 176.300 -0.080 0.000 1.192 93 D CA -0.073 53.952 54.000 0.042 0.000 0.857 93 D CB 1.652 42.571 40.800 0.199 0.000 1.645 93 D HN 0.654 nan 8.370 nan 0.000 0.482 94 C N 2.772 121.857 119.300 -0.358 0.000 2.417 94 C HA 0.737 5.197 4.460 -0.001 0.000 0.324 94 C C -0.865 173.629 174.990 -0.828 0.000 1.240 94 C CA -0.587 58.200 59.018 -0.386 0.000 1.632 94 C CB -0.306 27.344 27.740 -0.151 0.000 2.241 94 C HN 0.490 nan 8.230 nan 0.000 0.499 95 Y N -0.034 120.058 120.300 -0.347 0.000 2.588 95 Y HA 0.528 5.077 4.550 -0.001 0.000 0.343 95 Y C 0.804 176.555 175.900 -0.249 0.000 1.065 95 Y CA -0.706 57.177 58.100 -0.362 0.000 1.038 95 Y CB 1.383 39.504 38.460 -0.565 0.000 1.297 95 Y HN 0.710 nan 8.280 nan 0.000 0.467 96 T N -1.612 112.921 114.554 -0.036 0.000 2.813 96 T HA 0.165 4.515 4.350 -0.001 0.000 0.297 96 T C -2.087 172.606 174.700 -0.012 0.000 1.036 96 T CA -1.482 60.587 62.100 -0.052 0.000 1.044 96 T CB 1.027 69.864 68.868 -0.052 0.000 0.993 96 T HN 0.370 nan 8.240 nan 0.000 0.535 97 P HA 0.082 nan 4.420 nan 0.000 0.222 97 P C 1.268 178.572 177.300 0.007 0.000 1.147 97 P CA 0.887 63.981 63.100 -0.009 0.000 0.790 97 P CB -0.281 31.401 31.700 -0.030 0.000 0.780 98 A N -0.783 122.036 122.820 -0.002 0.000 2.239 98 A HA 0.358 4.677 4.320 -0.001 0.000 0.209 98 A C 1.776 179.367 177.584 0.012 0.000 1.171 98 A CA 1.032 53.069 52.037 0.001 0.000 0.768 98 A CB -1.322 17.673 19.000 -0.009 0.000 0.790 98 A HN 0.269 nan 8.150 nan 0.000 0.478 99 G N -1.033 107.784 108.800 0.028 0.000 2.176 99 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.232 99 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.232 99 G C -0.188 174.733 174.900 0.036 0.000 0.986 99 G CA 0.121 45.236 45.100 0.025 0.000 0.643 99 G HN 0.492 nan 8.290 nan 0.000 0.522 100 E N 1.940 122.155 120.200 0.025 0.000 2.316 100 E HA 0.322 4.672 4.350 -0.001 0.000 0.275 100 E C -2.251 174.319 176.600 -0.051 0.000 1.029 100 E CA -1.684 54.697 56.400 -0.032 0.000 0.871 100 E CB 1.293 30.956 29.700 -0.063 0.000 1.022 100 E HN 0.303 nan 8.360 nan 0.000 0.418 101 P HA 0.088 nan 4.420 nan 0.000 0.271 101 P C 0.262 177.349 177.300 -0.355 0.000 1.216 101 P CA -0.153 62.603 63.100 -0.573 0.000 0.771 101 P CB 0.417 31.662 31.700 -0.758 0.000 0.864 102 I N 1.247 121.611 120.570 -0.343 0.000 2.823 102 I HA 0.251 4.420 4.170 -0.001 0.000 0.290 102 I C -1.479 174.545 176.117 -0.154 0.000 1.091 102 I CA -2.373 58.807 61.300 -0.200 0.000 1.365 102 I CB -0.383 37.517 38.000 -0.166 0.000 1.427 102 I HN 0.106 nan 8.210 nan 0.000 0.583 103 P HA -0.154 nan 4.420 nan 0.000 0.218 103 P C 1.143 178.418 177.300 -0.041 0.000 1.146 103 P CA 1.677 64.743 63.100 -0.056 0.000 0.813 103 P CB -0.220 31.460 31.700 -0.033 0.000 0.778 104 T N -5.351 109.176 114.554 -0.046 0.000 3.107 104 T HA 0.014 4.364 4.350 -0.001 0.000 0.249 104 T C 0.653 175.327 174.700 -0.043 0.000 1.096 104 T CA -0.305 61.781 62.100 -0.024 0.000 1.012 104 T CB -1.096 67.768 68.868 -0.007 0.000 0.977 104 T HN 0.113 nan 8.240 nan 0.000 0.527 105 N N 1.644 120.284 118.700 -0.100 0.000 2.448 105 N HA 0.096 4.836 4.740 -0.001 0.000 0.250 105 N C 0.927 176.394 175.510 -0.071 0.000 1.136 105 N CA -0.542 52.422 53.050 -0.144 0.000 0.953 105 N CB 0.239 38.533 38.487 -0.322 0.000 1.251 105 N HN 0.016 nan 8.380 nan 0.000 0.502 106 K N 2.272 122.670 120.400 -0.004 0.000 2.404 106 K HA -0.008 4.312 4.320 -0.001 0.000 0.194 106 K C 1.474 178.032 176.600 -0.070 0.000 1.023 106 K CA 0.025 56.345 56.287 0.055 0.000 1.094 106 K CB 0.214 32.827 32.500 0.187 0.000 0.841 106 K HN 0.543 nan 8.250 nan 0.000 0.523 107 R N 0.089 120.382 120.500 -0.344 0.000 2.090 107 R HA -0.114 4.225 4.340 -0.001 0.000 0.228 107 R C 1.907 178.087 176.300 -0.200 0.000 1.110 107 R CA 1.000 56.681 56.100 -0.699 0.000 0.973 107 R CB -0.180 29.639 30.300 -0.803 0.000 0.869 107 R HN 0.149 nan 8.270 nan 0.000 0.440 108 Y N 1.069 121.262 120.300 -0.178 0.000 2.030 108 Y HA -0.316 4.234 4.550 -0.001 0.000 0.274 108 Y C 2.479 178.373 175.900 -0.009 0.000 1.153 108 Y CA 2.417 60.486 58.100 -0.052 0.000 1.115 108 Y CB -0.333 38.094 38.460 -0.054 0.000 0.969 108 Y HN 0.065 nan 8.280 nan 0.000 0.488 109 S N 0.519 116.265 115.700 0.077 0.000 2.368 109 S HA -0.359 4.111 4.470 -0.001 0.000 0.226 109 S C 2.220 176.791 174.600 -0.049 0.000 1.044 109 S CA 1.490 59.687 58.200 -0.005 0.000 1.062 109 S CB -1.151 62.081 63.200 0.053 0.000 0.931 109 S HN 0.671 nan 8.310 nan 0.000 0.440 110 A N 1.635 124.461 122.820 0.010 0.000 1.908 110 A HA 0.006 4.326 4.320 -0.001 0.000 0.218 110 A C 2.391 180.080 177.584 0.175 0.000 1.181 110 A CA 1.979 54.073 52.037 0.094 0.000 0.627 110 A CB -1.215 17.935 19.000 0.250 0.000 0.818 110 A HN 0.563 nan 8.150 nan 0.000 0.445 111 A N -0.486 122.386 122.820 0.087 0.000 1.877 111 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 111 A C 2.138 179.737 177.584 0.026 0.000 1.186 111 A CA 1.793 53.890 52.037 0.101 0.000 0.620 111 A CB -0.475 18.526 19.000 0.001 0.000 0.822 111 A HN 0.460 nan 8.150 nan 0.000 0.443 112 K N -0.420 119.901 120.400 -0.132 0.000 2.015 112 K HA -0.206 4.114 4.320 -0.001 0.000 0.216 112 K C 1.898 178.459 176.600 -0.065 0.000 1.052 112 K CA 2.032 58.239 56.287 -0.134 0.000 0.937 112 K CB -0.609 31.772 32.500 -0.199 0.000 0.719 112 K HN 0.599 nan 8.250 nan 0.000 0.446 113 I N -0.016 120.489 120.570 -0.109 0.000 2.208 113 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 113 I C 2.017 178.033 176.117 -0.169 0.000 1.097 113 I CA 1.383 62.572 61.300 -0.184 0.000 1.363 113 I CB -0.311 37.491 38.000 -0.330 0.000 1.051 113 I HN 0.043 nan 8.210 nan 0.000 0.413 114 F N 0.194 120.186 119.950 0.071 0.000 2.661 114 F HA -0.038 4.489 4.527 -0.001 0.000 0.298 114 F C 2.549 178.396 175.800 0.078 0.000 1.137 114 F CA 0.590 58.653 58.000 0.104 0.000 1.454 114 F CB -0.473 38.606 39.000 0.132 0.000 1.103 114 F HN -0.074 nan 8.300 nan 0.000 0.577 115 S N -0.882 114.926 115.700 0.179 0.000 2.371 115 S HA -0.087 4.383 4.470 -0.001 0.000 0.221 115 S C 1.037 175.686 174.600 0.082 0.000 1.036 115 S CA 0.465 58.732 58.200 0.113 0.000 0.965 115 S CB -0.438 62.800 63.200 0.063 0.000 0.845 115 S HN 0.307 nan 8.310 nan 0.000 0.475 116 S N 3.225 118.957 115.700 0.054 0.000 3.116 116 S HA -0.029 4.440 4.470 -0.001 0.000 0.367 116 S C -1.827 172.809 174.600 0.060 0.000 1.202 116 S CA -0.767 57.458 58.200 0.041 0.000 1.018 116 S CB 0.453 63.665 63.200 0.020 0.000 0.726 116 S HN 0.057 nan 8.310 nan 0.000 0.506 117 P HA -0.104 nan 4.420 nan 0.000 0.220 117 P C 1.445 178.780 177.300 0.058 0.000 1.148 117 P CA 1.033 64.166 63.100 0.055 0.000 0.803 117 P CB -0.000 31.725 31.700 0.042 0.000 0.782 118 E N -0.208 120.024 120.200 0.054 0.000 2.358 118 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 118 E C 1.621 178.266 176.600 0.074 0.000 1.010 118 E CA 0.912 57.345 56.400 0.055 0.000 0.856 118 E CB -1.121 28.607 29.700 0.047 0.000 0.795 118 E HN 0.113 nan 8.360 nan 0.000 0.504 119 V N 1.793 121.761 119.914 0.090 0.000 2.374 119 V HA -0.028 4.092 4.120 -0.001 0.000 0.241 119 V C 2.677 178.868 176.094 0.161 0.000 1.034 119 V CA 1.470 63.848 62.300 0.129 0.000 1.037 119 V CB -0.743 31.148 31.823 0.113 0.000 0.682 119 V HN 0.382 nan 8.190 nan 0.000 0.463 120 A N 0.392 123.303 122.820 0.152 0.000 1.948 120 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 120 A C 2.395 180.044 177.584 0.109 0.000 1.177 120 A CA 2.373 54.500 52.037 0.151 0.000 0.636 120 A CB -0.825 18.250 19.000 0.125 0.000 0.815 120 A HN 0.590 nan 8.150 nan 0.000 0.449 121 A N -0.739 122.129 122.820 0.081 0.000 1.902 121 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 121 A C 1.941 179.547 177.584 0.037 0.000 1.181 121 A CA 1.669 53.738 52.037 0.052 0.000 0.623 121 A CB -0.391 18.634 19.000 0.042 0.000 0.818 121 A HN 0.474 nan 8.150 nan 0.000 0.443 122 E N -0.622 119.607 120.200 0.048 0.000 2.347 122 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 122 E C -0.004 176.588 176.600 -0.013 0.000 1.008 122 E CA 0.372 56.781 56.400 0.016 0.000 0.852 122 E CB -0.171 29.557 29.700 0.047 0.000 0.783 122 E HN 0.673 nan 8.360 nan 0.000 0.505 123 E N 1.064 121.298 120.200 0.057 0.000 2.369 123 E HA -0.159 4.191 4.350 -0.001 0.000 0.165 123 E C -2.424 174.196 176.600 0.033 0.000 1.622 123 E CA -0.238 56.210 56.400 0.080 0.000 0.660 123 E CB -0.305 29.424 29.700 0.047 0.000 1.085 123 E HN 0.067 nan 8.360 nan 0.000 0.346 124 P HA 0.164 nan 4.420 nan 0.000 0.280 124 P C -0.646 176.738 177.300 0.140 0.000 1.244 124 P CA -0.077 63.039 63.100 0.027 0.000 0.784 124 P CB 0.392 32.250 31.700 0.265 0.000 0.913 125 W N 2.761 123.838 121.300 -0.373 0.000 2.520 125 W HA 0.406 5.065 4.660 -0.001 0.000 0.323 125 W C -0.579 175.683 176.519 -0.429 0.000 1.062 125 W CA -0.104 57.074 57.345 -0.278 0.000 1.215 125 W CB 0.560 29.899 29.460 -0.201 0.000 1.340 125 W HN 0.328 nan 8.180 nan 0.000 0.516 126 Y N 0.881 121.306 120.300 0.207 0.000 2.409 126 Y HA 0.629 5.179 4.550 -0.001 0.000 0.343 126 Y C 0.775 176.677 175.900 0.002 0.000 0.973 126 Y CA -1.252 56.925 58.100 0.128 0.000 1.064 126 Y CB 2.146 40.670 38.460 0.107 0.000 1.207 126 Y HN 0.497 nan 8.280 nan 0.000 0.452 127 G N 3.324 112.199 108.800 0.125 0.000 2.671 127 G HA2 0.506 4.465 3.960 -0.001 0.000 0.318 127 G HA3 0.506 4.465 3.960 -0.001 0.000 0.318 127 G C -1.375 173.542 174.900 0.028 0.000 1.250 127 G CA -0.484 44.623 45.100 0.011 0.000 1.028 127 G HN 0.624 nan 8.290 nan 0.000 0.501 128 I N 0.009 120.578 120.570 -0.002 0.000 2.359 128 I HA 0.564 4.734 4.170 -0.001 0.000 0.294 128 I C -0.306 175.739 176.117 -0.119 0.000 0.987 128 I CA -0.736 60.529 61.300 -0.058 0.000 1.225 128 I CB 1.511 39.441 38.000 -0.116 0.000 1.366 128 I HN 0.363 nan 8.210 nan 0.000 0.466 129 E N 5.697 125.816 120.200 -0.135 0.000 2.035 129 E HA 0.210 4.560 4.350 -0.001 0.000 0.271 129 E C -1.028 175.370 176.600 -0.336 0.000 0.953 129 E CA -0.554 55.723 56.400 -0.206 0.000 0.777 129 E CB 1.023 30.627 29.700 -0.160 0.000 1.104 129 E HN 0.532 nan 8.360 nan 0.000 0.408 130 Q N 3.209 122.694 119.800 -0.525 0.000 2.349 130 Q HA 0.117 4.457 4.340 -0.001 0.000 0.254 130 Q C -0.921 174.861 176.000 -0.363 0.000 0.980 130 Q CA 0.084 55.548 55.803 -0.565 0.000 0.924 130 Q CB 0.615 28.736 28.738 -1.028 0.000 1.209 130 Q HN 0.345 nan 8.270 nan 0.000 0.445 131 E N 3.176 123.264 120.200 -0.186 0.000 2.242 131 E HA 0.489 4.839 4.350 -0.001 0.000 0.275 131 E C -1.139 175.495 176.600 0.057 0.000 1.002 131 E CA -0.694 55.628 56.400 -0.130 0.000 0.841 131 E CB 1.071 30.664 29.700 -0.178 0.000 1.109 131 E HN 0.651 nan 8.360 nan 0.000 0.394 132 Y N -2.193 118.077 120.300 -0.050 0.000 2.689 132 Y HA 0.559 5.109 4.550 -0.001 0.000 0.333 132 Y C -1.105 174.723 175.900 -0.120 0.000 1.208 132 Y CA -1.177 56.846 58.100 -0.129 0.000 1.055 132 Y CB 1.138 39.456 38.460 -0.236 0.000 1.304 132 Y HN 0.209 nan 8.280 nan 0.000 0.455 133 T N 2.899 117.400 114.554 -0.088 0.000 2.841 133 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 133 T C -0.775 173.872 174.700 -0.089 0.000 1.000 133 T CA -0.683 61.334 62.100 -0.139 0.000 0.977 133 T CB 1.309 70.043 68.868 -0.224 0.000 0.979 133 T HN 0.634 nan 8.240 nan 0.000 0.446 134 L N 3.505 124.695 121.223 -0.055 0.000 2.312 134 L HA 0.613 4.952 4.340 -0.001 0.000 0.281 134 L C -0.530 176.228 176.870 -0.186 0.000 1.070 134 L CA -0.784 54.019 54.840 -0.061 0.000 0.805 134 L CB 0.761 42.847 42.059 0.046 0.000 1.174 134 L HN 0.381 nan 8.230 nan 0.000 0.434 135 L N 2.624 123.738 121.223 -0.182 0.000 2.354 135 L HA 0.455 4.795 4.340 -0.001 0.000 0.264 135 L C -0.439 176.345 176.870 -0.143 0.000 1.008 135 L CA -0.851 53.859 54.840 -0.216 0.000 0.819 135 L CB 2.084 44.017 42.059 -0.209 0.000 1.339 135 L HN 0.550 nan 8.230 nan 0.000 0.420 136 Q N 1.746 121.469 119.800 -0.127 0.000 2.332 136 Q HA 0.161 4.501 4.340 -0.001 0.000 0.263 136 Q C -0.409 175.553 176.000 -0.063 0.000 0.979 136 Q CA -0.058 55.700 55.803 -0.075 0.000 0.885 136 Q CB 1.268 29.981 28.738 -0.042 0.000 1.218 136 Q HN 0.286 nan 8.270 nan 0.000 0.405 137 K N 2.196 122.562 120.400 -0.058 0.000 2.436 137 K HA -0.131 4.188 4.320 -0.001 0.000 0.275 137 K C -0.354 176.220 176.600 -0.044 0.000 0.999 137 K CA 0.299 56.554 56.287 -0.054 0.000 0.980 137 K CB 0.430 32.899 32.500 -0.052 0.000 0.919 137 K HN 0.665 nan 8.250 nan 0.000 0.484 138 D N 0.090 120.465 120.400 -0.042 0.000 3.260 138 D HA -0.241 4.399 4.640 -0.001 0.000 0.205 138 D C 1.149 177.427 176.300 -0.036 0.000 1.300 138 D CA 2.578 56.555 54.000 -0.038 0.000 2.160 138 D CB -1.223 39.555 40.800 -0.037 0.000 1.288 138 D HN 0.795 nan 8.370 nan 0.000 0.490 139 T N -1.463 113.072 114.554 -0.031 0.000 3.023 139 T HA -0.020 4.330 4.350 -0.001 0.000 0.266 139 T C 0.881 175.589 174.700 0.014 0.000 1.093 139 T CA 1.416 63.501 62.100 -0.025 0.000 1.129 139 T CB -0.066 68.787 68.868 -0.024 0.000 0.899 139 T HN 0.220 nan 8.240 nan 0.000 0.491 140 N N 0.423 119.122 118.700 -0.001 0.000 2.693 140 N HA -0.132 4.608 4.740 -0.001 0.000 0.249 140 N C -0.792 174.735 175.510 0.029 0.000 1.119 140 N CA 0.820 53.862 53.050 -0.014 0.000 0.717 140 N CB -1.769 36.708 38.487 -0.017 0.000 1.071 140 N HN 0.783 nan 8.380 nan 0.000 0.555 141 W N 0.579 121.728 121.300 -0.252 0.000 2.520 141 W HA 0.358 5.018 4.660 -0.000 0.000 0.323 141 W C -2.287 173.948 176.519 -0.473 0.000 1.062 141 W CA -1.892 55.240 57.345 -0.353 0.000 1.215 141 W CB 1.368 30.670 29.460 -0.263 0.000 1.340 141 W HN -0.104 nan 8.180 nan 0.000 0.516 142 P HA -0.102 nan 4.420 nan 0.000 0.265 142 P C 0.164 177.017 177.300 -0.744 0.000 1.187 142 P CA 0.381 62.761 63.100 -1.201 0.000 0.766 142 P CB 0.476 30.767 31.700 -2.349 0.000 0.820 143 L N 2.828 123.807 121.223 -0.405 0.000 2.559 143 L HA -0.040 4.299 4.340 -0.001 0.000 0.282 143 L C 1.607 178.308 176.870 -0.282 0.000 1.232 143 L CA 1.599 56.314 54.840 -0.208 0.000 0.885 143 L CB -0.647 41.383 42.059 -0.048 0.000 1.131 143 L HN 0.848 nan 8.230 nan 0.000 0.498 144 G N 2.839 111.413 108.800 -0.377 0.000 2.212 144 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.266 144 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.266 144 G C -0.321 174.261 174.900 -0.530 0.000 0.978 144 G CA 0.051 44.609 45.100 -0.903 0.000 0.632 144 G HN 0.582 nan 8.290 nan 0.000 0.537 145 W N 2.427 123.402 121.300 -0.541 0.000 2.261 145 W HA 0.573 5.233 4.660 -0.001 0.000 0.323 145 W C -1.573 174.890 176.519 -0.094 0.000 1.243 145 W CA -2.516 54.626 57.345 -0.338 0.000 1.210 145 W CB 0.207 29.356 29.460 -0.518 0.000 1.149 145 W HN 0.003 nan 8.180 nan 0.000 0.562 146 P HA 0.143 nan 4.420 nan 0.000 0.271 146 P C -0.189 177.217 177.300 0.177 0.000 1.218 146 P CA -0.087 63.088 63.100 0.125 0.000 0.780 146 P CB 0.879 32.616 31.700 0.062 0.000 0.901 147 I N 1.427 122.013 120.570 0.026 0.000 2.683 147 I HA 0.127 4.297 4.170 -0.001 0.000 0.286 147 I C 1.650 177.570 176.117 -0.328 0.000 1.175 147 I CA 0.874 62.059 61.300 -0.193 0.000 1.429 147 I CB -0.715 37.192 38.000 -0.156 0.000 1.371 147 I HN 0.717 nan 8.210 nan 0.000 0.569 148 G N 3.916 112.289 108.800 -0.712 0.000 2.179 148 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.257 148 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.257 148 G C 0.242 174.938 174.900 -0.341 0.000 1.010 148 G CA 0.127 44.880 45.100 -0.579 0.000 0.736 148 G HN 1.200 nan 8.290 nan 0.000 0.513 149 G N -1.745 106.901 108.800 -0.256 0.000 2.782 149 G HA2 0.807 4.766 3.960 -0.001 0.000 0.304 149 G HA3 0.807 4.766 3.960 -0.001 0.000 0.304 149 G C -1.327 173.449 174.900 -0.207 0.000 1.315 149 G CA -0.956 44.075 45.100 -0.114 0.000 0.791 149 G HN 0.538 nan 8.290 nan 0.000 0.519 150 F N 0.782 120.838 119.950 0.177 0.000 2.588 150 F HA 0.590 5.117 4.527 -0.000 0.000 0.310 150 F C -1.867 173.824 175.800 -0.182 0.000 1.082 150 F CA -1.423 56.544 58.000 -0.054 0.000 0.929 150 F CB 2.436 41.499 39.000 0.107 0.000 1.254 150 F HN 0.291 nan 8.300 nan 0.000 0.455 151 P HA 0.265 nan 4.420 nan 0.000 0.277 151 P C -0.011 177.371 177.300 0.136 0.000 1.276 151 P CA -0.323 62.688 63.100 -0.148 0.000 0.788 151 P CB 0.451 31.901 31.700 -0.416 0.000 1.114 152 G N 0.307 109.238 108.800 0.218 0.000 2.690 152 G HA2 0.273 4.232 3.960 -0.001 0.000 0.239 152 G HA3 0.273 4.232 3.960 -0.001 0.000 0.239 152 G C -2.313 172.774 174.900 0.312 0.000 1.233 152 G CA -0.593 44.640 45.100 0.221 0.000 0.847 152 G HN 0.375 nan 8.290 nan 0.000 0.588 153 P HA 0.081 nan 4.420 nan 0.000 0.270 153 P C 0.084 177.476 177.300 0.154 0.000 1.223 153 P CA -0.188 62.908 63.100 -0.007 0.000 0.785 153 P CB 0.431 32.063 31.700 -0.114 0.000 0.923 154 Q N 0.045 119.896 119.800 0.085 0.000 2.428 154 Q HA 0.311 4.651 4.340 -0.001 0.000 0.276 154 Q C 1.071 177.100 176.000 0.048 0.000 1.059 154 Q CA 1.260 57.208 55.803 0.242 0.000 0.923 154 Q CB -0.042 28.789 28.738 0.155 0.000 1.283 154 Q HN 0.818 nan 8.270 nan 0.000 0.447 155 G N 1.434 110.237 108.800 0.005 0.000 4.278 155 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.160 155 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.160 155 G C -1.799 173.004 174.900 -0.161 0.000 2.002 155 G CA -0.050 44.996 45.100 -0.088 0.000 1.013 155 G HN 0.612 nan 8.290 nan 0.000 0.315 156 P HA 0.253 nan 4.420 nan 0.000 0.249 156 P C 0.663 177.746 177.300 -0.361 0.000 1.229 156 P CA 0.589 63.458 63.100 -0.386 0.000 0.788 156 P CB -0.171 31.250 31.700 -0.465 0.000 1.072 157 Y N -1.768 118.530 120.300 -0.002 0.000 2.397 157 Y HA 0.056 4.605 4.550 -0.001 0.000 0.292 157 Y C 1.324 177.161 175.900 -0.106 0.000 1.115 157 Y CA -0.567 57.487 58.100 -0.078 0.000 1.208 157 Y CB -0.838 37.592 38.460 -0.050 0.000 1.046 157 Y HN -0.179 nan 8.280 nan 0.000 0.552 158 Y N 1.161 121.452 120.300 -0.014 0.000 2.745 158 Y HA 0.017 4.566 4.550 -0.001 0.000 0.335 158 Y C 0.806 176.650 175.900 -0.093 0.000 1.212 158 Y CA -0.642 57.413 58.100 -0.075 0.000 1.535 158 Y CB -0.157 38.281 38.460 -0.037 0.000 1.220 158 Y HN 0.378 nan 8.280 nan 0.000 0.531 159 C N 3.851 122.785 119.300 -0.610 0.000 4.259 159 C HA -0.215 4.245 4.460 -0.001 0.000 0.294 159 C C 1.306 176.170 174.990 -0.211 0.000 1.459 159 C CA 0.519 59.261 59.018 -0.460 0.000 2.016 159 C CB -2.424 24.982 27.740 -0.556 0.000 1.274 159 C HN 1.248 nan 8.230 nan 0.000 0.792 160 G N -0.343 108.351 108.800 -0.175 0.000 2.599 160 G HA2 0.655 4.615 3.960 -0.001 0.000 0.264 160 G HA3 0.655 4.615 3.960 -0.001 0.000 0.264 160 G C -0.430 174.428 174.900 -0.070 0.000 1.200 160 G CA -0.007 45.029 45.100 -0.106 0.000 0.896 160 G HN 1.154 nan 8.290 nan 0.000 0.536 161 I N -3.094 117.447 120.570 -0.048 0.000 2.934 161 I HA 0.916 5.086 4.170 -0.001 0.000 0.306 161 I C 0.100 176.200 176.117 -0.029 0.000 1.110 161 I CA -0.802 60.489 61.300 -0.017 0.000 1.019 161 I CB 2.331 40.332 38.000 0.002 0.000 1.227 161 I HN 1.360 nan 8.210 nan 0.000 0.434 162 G N 2.134 110.927 108.800 -0.013 0.000 2.592 162 G HA2 0.274 4.234 3.960 -0.001 0.000 0.685 162 G HA3 0.274 4.234 3.960 -0.001 0.000 0.685 162 G C 0.092 174.981 174.900 -0.017 0.000 1.278 162 G CA -0.241 44.854 45.100 -0.010 0.000 0.822 162 G HN 1.414 nan 8.290 nan 0.000 0.652 163 A N 0.143 122.980 122.820 0.028 0.000 2.019 163 A HA 0.112 4.432 4.320 -0.001 0.000 0.219 163 A C 1.969 179.619 177.584 0.111 0.000 1.164 163 A CA 2.456 54.538 52.037 0.075 0.000 0.644 163 A CB -0.327 18.733 19.000 0.100 0.000 0.805 163 A HN 1.163 nan 8.150 nan 0.000 0.449 164 E N 0.052 120.298 120.200 0.078 0.000 2.447 164 E HA 0.056 4.406 4.350 -0.001 0.000 0.195 164 E C 1.385 178.011 176.600 0.043 0.000 1.028 164 E CA 0.869 57.367 56.400 0.163 0.000 0.876 164 E CB -0.029 29.759 29.700 0.148 0.000 0.885 164 E HN 0.665 nan 8.360 nan 0.000 0.500 165 K N -0.109 120.186 120.400 -0.175 0.000 2.350 165 K HA 0.222 4.541 4.320 -0.001 0.000 0.196 165 K C 0.446 176.721 176.600 -0.541 0.000 1.084 165 K CA 0.342 56.519 56.287 -0.184 0.000 0.967 165 K CB 0.738 33.167 32.500 -0.118 0.000 0.950 165 K HN -0.020 nan 8.250 nan 0.000 0.512 166 S N 1.184 116.513 115.700 -0.618 0.000 2.640 166 S HA 0.468 4.938 4.470 -0.001 0.000 0.320 166 S C -1.348 173.092 174.600 -0.265 0.000 1.097 166 S CA -0.829 57.160 58.200 -0.351 0.000 1.092 166 S CB 0.139 63.328 63.200 -0.019 0.000 0.988 166 S HN 0.060 nan 8.310 nan 0.000 0.470 167 F N 3.075 123.249 119.950 0.374 0.000 2.332 167 F HA 0.650 5.176 4.527 -0.000 0.000 0.368 167 F C 1.306 177.340 175.800 0.389 0.000 1.110 167 F CA -0.674 57.514 58.000 0.313 0.000 1.087 167 F CB 1.306 40.429 39.000 0.206 0.000 1.235 167 F HN 0.813 nan 8.300 nan 0.000 0.470 168 G N 2.163 111.142 108.800 0.299 0.000 2.143 168 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.175 168 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.175 168 G C 1.288 175.991 174.900 -0.328 0.000 1.004 168 G CA 0.042 45.145 45.100 0.004 0.000 0.671 168 G HN 0.635 nan 8.290 nan 0.000 0.512 169 R N 0.179 120.538 120.500 -0.234 0.000 2.105 169 R HA -0.103 4.237 4.340 -0.001 0.000 0.239 169 R C 2.068 178.205 176.300 -0.273 0.000 1.135 169 R CA 1.991 57.847 56.100 -0.407 0.000 0.967 169 R CB -0.300 29.954 30.300 -0.077 0.000 0.861 169 R HN 0.359 nan 8.270 nan 0.000 0.442 170 D N 0.467 120.782 120.400 -0.140 0.000 2.192 170 D HA -0.237 4.402 4.640 -0.001 0.000 0.189 170 D C 1.746 177.977 176.300 -0.116 0.000 1.007 170 D CA 1.815 55.759 54.000 -0.093 0.000 0.859 170 D CB -0.177 40.588 40.800 -0.059 0.000 0.936 170 D HN 0.304 nan 8.370 nan 0.000 0.447 171 I N -0.364 120.107 120.570 -0.165 0.000 2.252 171 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 171 I C 2.366 178.392 176.117 -0.151 0.000 1.102 171 I CA 0.510 61.721 61.300 -0.147 0.000 1.385 171 I CB -0.076 37.826 38.000 -0.164 0.000 1.064 171 I HN -0.057 nan 8.210 nan 0.000 0.414 172 V N 0.473 120.214 119.914 -0.289 0.000 2.307 172 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 172 V C 2.054 178.129 176.094 -0.032 0.000 1.045 172 V CA 1.894 64.056 62.300 -0.230 0.000 1.024 172 V CB -0.610 30.842 31.823 -0.618 0.000 0.651 172 V HN 0.372 nan 8.190 nan 0.000 0.449 173 D N 0.408 120.779 120.400 -0.048 0.000 2.144 173 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 173 D C 2.214 178.543 176.300 0.049 0.000 0.984 173 D CA 1.596 55.630 54.000 0.056 0.000 0.834 173 D CB -0.255 40.553 40.800 0.013 0.000 0.955 173 D HN 0.425 nan 8.370 nan 0.000 0.465 174 A N 0.347 123.169 122.820 0.003 0.000 1.933 174 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 174 A C 2.088 179.675 177.584 0.005 0.000 1.175 174 A CA 1.596 53.627 52.037 -0.010 0.000 0.628 174 A CB -0.808 18.183 19.000 -0.015 0.000 0.814 174 A HN 0.391 nan 8.150 nan 0.000 0.444 175 H N -2.447 116.581 119.070 -0.069 0.000 2.395 175 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 175 H C 1.902 177.190 175.328 -0.066 0.000 1.070 175 H CA 1.576 57.553 56.048 -0.119 0.000 1.356 175 H CB -0.338 29.304 29.762 -0.200 0.000 1.401 175 H HN 0.667 nan 8.280 nan 0.000 0.524 176 Y N 1.803 122.018 120.300 -0.142 0.000 2.030 176 Y HA -0.287 4.262 4.550 -0.001 0.000 0.274 176 Y C 2.744 178.535 175.900 -0.181 0.000 1.153 176 Y CA 1.611 59.617 58.100 -0.156 0.000 1.115 176 Y CB 0.107 38.542 38.460 -0.041 0.000 0.969 176 Y HN 0.169 nan 8.280 nan 0.000 0.488 177 K N -0.090 120.310 120.400 -0.000 0.000 2.057 177 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 177 K C 2.236 178.780 176.600 -0.093 0.000 1.049 177 K CA 0.982 57.212 56.287 -0.096 0.000 0.931 177 K CB -0.359 32.075 32.500 -0.109 0.000 0.714 177 K HN 0.388 nan 8.250 nan 0.000 0.440 178 A N 1.174 123.899 122.820 -0.159 0.000 1.908 178 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 178 A C 2.475 179.950 177.584 -0.182 0.000 1.181 178 A CA 1.605 53.505 52.037 -0.228 0.000 0.627 178 A CB -0.987 17.822 19.000 -0.318 0.000 0.818 178 A HN 0.408 nan 8.150 nan 0.000 0.445 179 C N -0.967 118.164 119.300 -0.281 0.000 2.446 179 C HA -0.012 4.448 4.460 -0.001 0.000 0.277 179 C C 2.649 177.581 174.990 -0.097 0.000 1.275 179 C CA 0.905 59.759 59.018 -0.274 0.000 1.727 179 C CB -1.478 25.984 27.740 -0.464 0.000 2.010 179 C HN 0.633 nan 8.230 nan 0.000 0.486 180 L N -0.458 120.742 121.223 -0.038 0.000 1.989 180 L HA -0.213 4.126 4.340 -0.001 0.000 0.211 180 L C 2.528 179.405 176.870 0.012 0.000 1.071 180 L CA 2.062 56.899 54.840 -0.005 0.000 0.749 180 L CB -0.885 41.157 42.059 -0.027 0.000 0.890 180 L HN 0.421 nan 8.230 nan 0.000 0.431 181 Y N 0.628 120.869 120.300 -0.099 0.000 2.207 181 Y HA -0.313 4.237 4.550 -0.001 0.000 0.287 181 Y C 2.350 178.218 175.900 -0.053 0.000 1.156 181 Y CA 1.475 59.525 58.100 -0.084 0.000 1.182 181 Y CB -0.131 38.261 38.460 -0.114 0.000 0.979 181 Y HN 0.139 nan 8.280 nan 0.000 0.521 182 A N -0.445 122.414 122.820 0.066 0.000 2.066 182 A HA 0.234 4.554 4.320 -0.001 0.000 0.218 182 A C 1.953 179.605 177.584 0.113 0.000 1.157 182 A CA 1.161 53.237 52.037 0.066 0.000 0.670 182 A CB -1.130 17.899 19.000 0.049 0.000 0.804 182 A HN 1.029 nan 8.150 nan 0.000 0.453 183 G N -1.394 107.444 108.800 0.062 0.000 2.148 183 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.203 183 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.203 183 G C -0.015 174.998 174.900 0.189 0.000 0.993 183 G CA -0.030 45.133 45.100 0.106 0.000 0.661 183 G HN 0.314 nan 8.290 nan 0.000 0.518 184 I N 1.017 121.645 120.570 0.097 0.000 2.529 184 I HA 0.147 4.317 4.170 -0.001 0.000 0.284 184 I C 0.710 176.842 176.117 0.025 0.000 1.082 184 I CA -0.482 60.834 61.300 0.027 0.000 1.406 184 I CB 0.962 38.878 38.000 -0.140 0.000 1.405 184 I HN 0.127 nan 8.210 nan 0.000 0.548 185 N N 6.565 125.284 118.700 0.033 0.000 3.050 185 N HA 0.146 4.885 4.740 -0.001 0.000 0.289 185 N C -0.465 175.058 175.510 0.022 0.000 1.209 185 N CA -0.068 52.989 53.050 0.012 0.000 1.154 185 N CB -0.220 38.255 38.487 -0.020 0.000 1.444 185 N HN 0.571 nan 8.380 nan 0.000 0.529 186 I N 1.593 122.190 120.570 0.046 0.000 2.352 186 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 186 I C 0.885 177.067 176.117 0.109 0.000 1.036 186 I CA -0.087 61.258 61.300 0.074 0.000 1.336 186 I CB 0.716 38.743 38.000 0.043 0.000 1.407 186 I HN 0.397 nan 8.210 nan 0.000 0.497 187 S N 5.133 120.876 115.700 0.071 0.000 2.501 187 S HA 0.498 4.967 4.470 -0.001 0.000 0.220 187 S C 0.731 175.384 174.600 0.089 0.000 0.997 187 S CA 0.163 58.404 58.200 0.069 0.000 0.919 187 S CB 0.168 63.382 63.200 0.023 0.000 0.778 187 S HN 0.979 nan 8.310 nan 0.000 0.523 188 G N 0.923 109.723 108.800 0.000 0.000 2.341 188 G HA2 0.419 4.379 3.960 -0.001 0.000 0.293 188 G HA3 0.419 4.379 3.960 -0.001 0.000 0.293 188 G C -1.870 172.904 174.900 -0.211 0.000 1.298 188 G CA -0.547 44.498 45.100 -0.092 0.000 0.868 188 G HN 0.780 nan 8.290 nan 0.000 0.540 189 I N -2.051 118.425 120.570 -0.157 0.000 2.913 189 I HA 0.899 5.069 4.170 -0.001 0.000 0.302 189 I C -1.186 174.964 176.117 0.055 0.000 1.246 189 I CA -1.319 59.952 61.300 -0.048 0.000 1.010 189 I CB 2.655 40.585 38.000 -0.115 0.000 1.259 189 I HN 0.970 nan 8.210 nan 0.000 0.434 190 N N 1.593 120.355 118.700 0.103 0.000 2.484 190 N HA 0.608 5.348 4.740 -0.001 0.000 0.269 190 N C -0.664 174.863 175.510 0.029 0.000 1.237 190 N CA -0.885 52.184 53.050 0.031 0.000 0.838 190 N CB 1.697 40.114 38.487 -0.117 0.000 1.593 190 N HN 0.964 nan 8.380 nan 0.000 0.485 191 G N 0.166 108.822 108.800 -0.239 0.000 2.398 191 G HA2 0.259 4.219 3.960 -0.001 0.000 0.246 191 G HA3 0.259 4.219 3.960 -0.001 0.000 0.246 191 G C -0.331 174.226 174.900 -0.571 0.000 1.289 191 G CA -0.155 44.407 45.100 -0.897 0.000 0.869 191 G HN 0.542 nan 8.290 nan 0.000 0.543 192 E N 0.620 120.509 120.200 -0.519 0.000 2.504 192 E HA 0.235 4.584 4.350 -0.001 0.000 0.253 192 E C 1.711 178.311 176.600 -0.001 0.000 1.151 192 E CA -0.807 55.503 56.400 -0.151 0.000 0.972 192 E CB 1.488 31.107 29.700 -0.136 0.000 1.247 192 E HN 0.116 nan 8.360 nan 0.000 0.519 193 V N 0.538 120.535 119.914 0.137 0.000 2.358 193 V HA -0.121 3.999 4.120 -0.001 0.000 0.246 193 V C 1.586 177.808 176.094 0.214 0.000 1.047 193 V CA 1.230 63.645 62.300 0.192 0.000 1.035 193 V CB -0.218 31.679 31.823 0.124 0.000 0.658 193 V HN 0.542 nan 8.190 nan 0.000 0.452 194 M N 3.055 122.734 119.600 0.133 0.000 2.188 194 M HA 0.244 4.724 4.480 -0.001 0.000 0.354 194 M C -2.346 173.941 176.300 -0.021 0.000 1.342 194 M CA -1.745 53.651 55.300 0.160 0.000 1.117 194 M CB 1.154 33.840 32.600 0.143 0.000 1.670 194 M HN 0.001 nan 8.290 nan 0.000 0.466 195 P HA 0.056 nan 4.420 nan 0.000 0.265 195 P C 0.484 177.858 177.300 0.124 0.000 1.193 195 P CA 1.076 63.989 63.100 -0.313 0.000 0.765 195 P CB 0.480 31.695 31.700 -0.807 0.000 0.823 196 G N 1.351 110.247 108.800 0.159 0.000 2.176 196 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.253 196 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.253 196 G C 0.076 174.990 174.900 0.023 0.000 0.979 196 G CA 0.031 45.247 45.100 0.193 0.000 0.641 196 G HN 0.706 nan 8.290 nan 0.000 0.530 197 Q N -0.615 119.067 119.800 -0.197 0.000 2.256 197 Q HA 0.611 4.951 4.340 -0.001 0.000 0.257 197 Q C -0.690 174.978 176.000 -0.554 0.000 0.936 197 Q CA -0.916 54.718 55.803 -0.282 0.000 0.903 197 Q CB 0.895 29.504 28.738 -0.216 0.000 1.263 197 Q HN 0.347 nan 8.270 nan 0.000 0.440 198 W N 1.244 122.192 121.300 -0.586 0.000 3.040 198 W HA 0.494 5.154 4.660 -0.001 0.000 0.344 198 W C -0.781 175.348 176.519 -0.650 0.000 1.201 198 W CA -0.549 56.465 57.345 -0.553 0.000 1.119 198 W CB 1.545 30.732 29.460 -0.454 0.000 1.478 198 W HN 0.551 nan 8.180 nan 0.000 0.586 199 E N 1.200 121.406 120.200 0.009 0.000 2.343 199 E HA 0.521 4.871 4.350 -0.001 0.000 0.278 199 E C -1.790 174.940 176.600 0.218 0.000 0.910 199 E CA -0.700 55.707 56.400 0.011 0.000 0.757 199 E CB 1.894 31.550 29.700 -0.074 0.000 1.218 199 E HN 0.291 nan 8.360 nan 0.000 0.435 200 F N 0.469 120.505 119.950 0.145 0.000 2.603 200 F HA 0.637 5.164 4.527 -0.001 0.000 0.317 200 F C -1.167 174.636 175.800 0.006 0.000 1.066 200 F CA -0.940 57.087 58.000 0.045 0.000 0.941 200 F CB 1.406 40.456 39.000 0.084 0.000 1.291 200 F HN 0.224 nan 8.300 nan 0.000 0.472 201 Q N 1.570 121.457 119.800 0.145 0.000 2.333 201 Q HA 0.586 4.925 4.340 -0.001 0.000 0.268 201 Q C -1.225 174.858 176.000 0.138 0.000 1.007 201 Q CA -0.847 54.986 55.803 0.051 0.000 0.810 201 Q CB 2.443 31.191 28.738 0.017 0.000 1.264 201 Q HN 0.657 nan 8.270 nan 0.000 0.452 202 V N 3.058 123.035 119.914 0.105 0.000 2.339 202 V HA 0.406 4.525 4.120 -0.001 0.000 0.261 202 V C 0.897 176.999 176.094 0.013 0.000 1.058 202 V CA -0.353 61.997 62.300 0.084 0.000 0.897 202 V CB 0.286 32.160 31.823 0.086 0.000 1.052 202 V HN 0.877 nan 8.190 nan 0.000 0.480 203 G N 6.672 115.469 108.800 -0.005 0.000 2.647 203 G HA2 0.276 4.235 3.960 -0.001 0.000 0.271 203 G HA3 0.276 4.235 3.960 -0.001 0.000 0.271 203 G C -2.561 172.271 174.900 -0.112 0.000 1.300 203 G CA -1.000 44.067 45.100 -0.055 0.000 0.997 203 G HN 0.575 nan 8.290 nan 0.000 0.533 204 P HA 0.223 nan 4.420 nan 0.000 0.266 204 P C -0.650 176.418 177.300 -0.387 0.000 1.215 204 P CA 0.251 63.157 63.100 -0.324 0.000 0.763 204 P CB 1.008 32.366 31.700 -0.570 0.000 0.806 205 S N 1.657 117.232 115.700 -0.209 0.000 2.526 205 S HA 0.467 4.937 4.470 -0.001 0.000 0.293 205 S C -0.385 174.195 174.600 -0.033 0.000 1.092 205 S CA -0.807 57.306 58.200 -0.144 0.000 0.980 205 S CB 1.625 64.806 63.200 -0.033 0.000 1.048 205 S HN 0.375 nan 8.310 nan 0.000 0.483 206 V N 2.206 122.098 119.914 -0.037 0.000 2.461 206 V HA 0.804 4.923 4.120 -0.001 0.000 0.275 206 V C 0.915 177.020 176.094 0.019 0.000 1.047 206 V CA 0.809 63.166 62.300 0.094 0.000 0.955 206 V CB -0.053 31.853 31.823 0.138 0.000 0.988 206 V HN 1.278 nan 8.190 nan 0.000 0.471 207 G N 5.141 113.935 108.800 -0.010 0.000 2.672 207 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.324 207 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.324 207 G C 0.660 175.015 174.900 -0.909 0.000 1.286 207 G CA 1.036 45.693 45.100 -0.739 0.000 1.004 207 G HN 1.371 nan 8.290 nan 0.000 0.548 208 I N 2.313 122.465 120.570 -0.697 0.000 2.454 208 I HA -0.052 4.118 4.170 -0.001 0.000 0.254 208 I C 3.002 179.114 176.117 -0.010 0.000 1.156 208 I CA 2.500 63.654 61.300 -0.243 0.000 1.433 208 I CB -0.393 37.615 38.000 0.012 0.000 1.082 208 I HN 0.754 nan 8.210 nan 0.000 0.432 209 S N -1.727 113.958 115.700 -0.025 0.000 2.481 209 S HA -0.118 4.352 4.470 -0.001 0.000 0.231 209 S C 2.159 176.799 174.600 0.067 0.000 0.996 209 S CA 1.056 59.295 58.200 0.066 0.000 0.942 209 S CB -0.724 62.504 63.200 0.047 0.000 0.768 209 S HN 0.485 nan 8.310 nan 0.000 0.520 210 S N 1.897 117.597 115.700 0.001 0.000 2.343 210 S HA 0.010 4.480 4.470 -0.001 0.000 0.219 210 S C 2.122 176.688 174.600 -0.057 0.000 1.033 210 S CA 1.587 59.776 58.200 -0.019 0.000 1.014 210 S CB -1.398 61.776 63.200 -0.042 0.000 0.915 210 S HN 0.722 nan 8.310 nan 0.000 0.435 211 G N 0.944 109.710 108.800 -0.057 0.000 2.442 211 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 211 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 211 G C 1.201 176.063 174.900 -0.063 0.000 1.141 211 G CA 1.211 46.198 45.100 -0.188 0.000 0.763 211 G HN 0.528 nan 8.290 nan 0.000 0.554 212 D N 0.163 120.709 120.400 0.243 0.000 2.117 212 D HA -0.062 4.578 4.640 -0.001 0.000 0.197 212 D C 2.656 179.077 176.300 0.202 0.000 0.987 212 D CA 0.849 55.050 54.000 0.336 0.000 0.829 212 D CB -0.213 40.813 40.800 0.377 0.000 0.961 212 D HN 0.388 nan 8.370 nan 0.000 0.460 213 Q N -0.117 119.756 119.800 0.122 0.000 2.123 213 Q HA -0.047 4.292 4.340 -0.001 0.000 0.199 213 Q C 2.286 178.249 176.000 -0.062 0.000 0.966 213 Q CA 0.532 56.333 55.803 -0.003 0.000 0.845 213 Q CB 0.255 29.021 28.738 0.046 0.000 0.907 213 Q HN 0.124 nan 8.270 nan 0.000 0.439 214 V N -0.586 119.277 119.914 -0.085 0.000 2.307 214 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 214 V C 1.573 177.563 176.094 -0.174 0.000 1.045 214 V CA 1.647 63.858 62.300 -0.148 0.000 1.024 214 V CB -0.549 31.082 31.823 -0.321 0.000 0.651 214 V HN 0.494 nan 8.190 nan 0.000 0.449 215 W N -0.388 120.814 121.300 -0.163 0.000 2.325 215 W HA -0.188 4.472 4.660 -0.001 0.000 0.299 215 W C 2.392 178.872 176.519 -0.065 0.000 1.215 215 W CA 1.252 58.514 57.345 -0.138 0.000 1.244 215 W CB -0.518 28.851 29.460 -0.152 0.000 1.140 215 W HN 0.025 nan 8.180 nan 0.000 0.523 216 V N 0.114 120.091 119.914 0.105 0.000 2.453 216 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 216 V C 2.285 178.383 176.094 0.006 0.000 1.048 216 V CA 1.735 64.022 62.300 -0.023 0.000 1.049 216 V CB -1.325 30.258 31.823 -0.399 0.000 0.672 216 V HN 0.223 nan 8.190 nan 0.000 0.457 217 A N 0.035 122.828 122.820 -0.045 0.000 1.940 217 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 217 A C 2.375 180.035 177.584 0.126 0.000 1.176 217 A CA 1.861 53.886 52.037 -0.021 0.000 0.631 217 A CB -0.445 18.543 19.000 -0.021 0.000 0.814 217 A HN 0.503 nan 8.150 nan 0.000 0.446 218 R N -2.372 118.214 120.500 0.143 0.000 2.066 218 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 218 R C 2.149 178.546 176.300 0.162 0.000 1.131 218 R CA 1.515 57.696 56.100 0.134 0.000 0.955 218 R CB -0.554 29.732 30.300 -0.022 0.000 0.851 218 R HN 0.661 nan 8.270 nan 0.000 0.432 219 Y N 1.508 121.864 120.300 0.093 0.000 2.139 219 Y HA -0.276 4.274 4.550 -0.001 0.000 0.282 219 Y C 1.919 177.879 175.900 0.101 0.000 1.179 219 Y CA 1.719 59.865 58.100 0.077 0.000 1.161 219 Y CB -0.173 38.327 38.460 0.066 0.000 0.970 219 Y HN -0.007 nan 8.280 nan 0.000 0.511 220 I N -1.058 119.631 120.570 0.199 0.000 2.353 220 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 220 I C 2.222 178.440 176.117 0.168 0.000 1.119 220 I CA 0.864 62.311 61.300 0.244 0.000 1.417 220 I CB -0.357 37.731 38.000 0.147 0.000 1.078 220 I HN 0.291 nan 8.210 nan 0.000 0.421 221 L N 0.967 122.220 121.223 0.050 0.000 1.994 221 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 221 L C 2.404 179.166 176.870 -0.179 0.000 1.071 221 L CA 1.986 56.696 54.840 -0.218 0.000 0.745 221 L CB -0.614 41.131 42.059 -0.523 0.000 0.892 221 L HN 0.201 nan 8.230 nan 0.000 0.431 222 E N -1.273 118.837 120.200 -0.150 0.000 2.208 222 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 222 E C 2.112 178.562 176.600 -0.251 0.000 0.988 222 E CA 0.338 56.634 56.400 -0.174 0.000 0.828 222 E CB 0.085 29.724 29.700 -0.101 0.000 0.763 222 E HN 0.350 nan 8.360 nan 0.000 0.478 223 R N 0.115 120.406 120.500 -0.349 0.000 2.148 223 R HA -0.051 4.289 4.340 -0.001 0.000 0.227 223 R C 2.206 178.326 176.300 -0.299 0.000 1.103 223 R CA 0.700 56.521 56.100 -0.465 0.000 0.983 223 R CB -0.218 29.590 30.300 -0.821 0.000 0.874 223 R HN 0.362 nan 8.270 nan 0.000 0.451 224 I N 0.605 121.111 120.570 -0.106 0.000 2.277 224 I HA -0.206 3.964 4.170 -0.001 0.000 0.243 224 I C 2.402 178.466 176.117 -0.089 0.000 1.094 224 I CA 1.539 62.824 61.300 -0.024 0.000 1.393 224 I CB -0.553 37.485 38.000 0.064 0.000 1.078 224 I HN 0.209 nan 8.210 nan 0.000 0.417 225 T N -1.530 112.949 114.554 -0.125 0.000 2.759 225 T HA -0.274 4.076 4.350 -0.001 0.000 0.269 225 T C 1.693 176.321 174.700 -0.120 0.000 1.042 225 T CA 1.561 63.587 62.100 -0.124 0.000 1.140 225 T CB -0.526 68.254 68.868 -0.147 0.000 0.864 225 T HN 0.395 nan 8.240 nan 0.000 0.455 226 E N 0.906 121.018 120.200 -0.146 0.000 2.070 226 E HA -0.151 4.199 4.350 -0.001 0.000 0.197 226 E C 2.171 178.697 176.600 -0.123 0.000 1.004 226 E CA 1.547 57.860 56.400 -0.145 0.000 0.805 226 E CB -0.349 29.236 29.700 -0.191 0.000 0.744 226 E HN 0.647 nan 8.360 nan 0.000 0.451 227 I N 0.653 121.147 120.570 -0.128 0.000 2.226 227 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 227 I C 2.360 178.437 176.117 -0.066 0.000 1.100 227 I CA 1.121 62.366 61.300 -0.093 0.000 1.374 227 I CB -0.210 37.747 38.000 -0.071 0.000 1.057 227 I HN 0.153 nan 8.210 nan 0.000 0.413 228 A N 0.186 122.967 122.820 -0.065 0.000 2.206 228 A HA 0.244 4.564 4.320 -0.001 0.000 0.211 228 A C 1.814 179.366 177.584 -0.053 0.000 1.158 228 A CA 0.805 52.810 52.037 -0.053 0.000 0.761 228 A CB -0.660 18.308 19.000 -0.054 0.000 0.801 228 A HN 0.590 nan 8.150 nan 0.000 0.473 229 G N -1.549 107.212 108.800 -0.064 0.000 2.160 229 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.244 229 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.244 229 G C -0.016 174.847 174.900 -0.062 0.000 1.022 229 G CA 0.298 45.362 45.100 -0.060 0.000 0.741 229 G HN 0.877 nan 8.290 nan 0.000 0.508 230 V N -0.848 119.022 119.914 -0.073 0.000 3.001 230 V HA 0.774 4.893 4.120 -0.001 0.000 0.314 230 V C 0.290 176.327 176.094 -0.094 0.000 1.099 230 V CA -0.852 61.401 62.300 -0.077 0.000 0.989 230 V CB 2.364 34.146 31.823 -0.069 0.000 1.040 230 V HN 0.270 nan 8.190 nan 0.000 0.434 231 V N 2.724 122.576 119.914 -0.103 0.000 2.667 231 V HA 0.588 4.708 4.120 -0.001 0.000 0.308 231 V C -0.525 175.480 176.094 -0.149 0.000 1.048 231 V CA -0.567 61.662 62.300 -0.119 0.000 0.928 231 V CB 2.054 33.812 31.823 -0.107 0.000 1.004 231 V HN 0.664 nan 8.190 nan 0.000 0.444 232 V N 1.552 121.352 119.914 -0.189 0.000 2.513 232 V HA 0.773 4.892 4.120 -0.001 0.000 0.299 232 V C -0.007 175.878 176.094 -0.348 0.000 1.035 232 V CA -0.512 61.612 62.300 -0.295 0.000 0.889 232 V CB 1.433 32.973 31.823 -0.473 0.000 0.988 232 V HN 0.932 nan 8.190 nan 0.000 0.440 233 T N 0.485 114.817 114.554 -0.371 0.000 2.856 233 T HA 0.680 5.029 4.350 -0.001 0.000 0.283 233 T C -0.262 174.162 174.700 -0.461 0.000 1.008 233 T CA -0.290 61.624 62.100 -0.309 0.000 0.997 233 T CB 1.634 70.404 68.868 -0.163 0.000 0.992 233 T HN 0.388 nan 8.240 nan 0.000 0.454 234 F N 0.174 120.121 119.950 -0.006 0.000 2.639 234 F HA 0.236 4.762 4.527 -0.001 0.000 0.300 234 F C 1.305 177.094 175.800 -0.019 0.000 1.109 234 F CA -0.846 57.148 58.000 -0.009 0.000 1.335 234 F CB 0.326 39.309 39.000 -0.030 0.000 1.014 234 F HN 0.606 nan 8.300 nan 0.000 0.537 235 D N 3.406 123.853 120.400 0.077 0.000 2.458 235 D HA -0.014 4.626 4.640 -0.001 0.000 0.243 235 D C -1.515 174.804 176.300 0.033 0.000 1.146 235 D CA -1.171 52.858 54.000 0.048 0.000 0.877 235 D CB 1.601 42.404 40.800 0.004 0.000 1.176 235 D HN 0.047 nan 8.370 nan 0.000 0.461 236 P HA -0.060 nan 4.420 nan 0.000 0.226 236 P C 0.110 177.428 177.300 0.030 0.000 1.153 236 P CA 0.903 64.028 63.100 0.041 0.000 0.777 236 P CB 0.325 32.058 31.700 0.055 0.000 0.794 237 K N 0.061 120.474 120.400 0.021 0.000 3.050 237 K HA 0.249 4.568 4.320 -0.001 0.000 0.185 237 K C -2.096 174.499 176.600 -0.007 0.000 1.147 237 K CA -1.553 54.745 56.287 0.018 0.000 0.916 237 K CB 0.595 33.124 32.500 0.049 0.000 1.119 237 K HN -0.215 nan 8.250 nan 0.000 0.605 238 P HA -0.085 nan 4.420 nan 0.000 0.217 238 P C 0.055 177.280 177.300 -0.124 0.000 1.150 238 P CA 0.755 63.786 63.100 -0.115 0.000 0.832 238 P CB 0.262 31.838 31.700 -0.208 0.000 0.787 239 I N 0.673 121.175 120.570 -0.113 0.000 2.406 239 I HA 0.364 4.533 4.170 -0.001 0.000 0.290 239 I C -2.544 173.660 176.117 0.144 0.000 0.999 239 I CA -3.669 57.605 61.300 -0.045 0.000 1.124 239 I CB 1.022 38.880 38.000 -0.237 0.000 1.289 239 I HN -0.212 nan 8.210 nan 0.000 0.441 240 P HA 0.533 nan 4.420 nan 0.000 0.274 240 P C 0.387 177.871 177.300 0.307 0.000 1.237 240 P CA 0.346 63.574 63.100 0.212 0.000 0.793 240 P CB 0.970 32.780 31.700 0.184 0.000 0.977 241 G N 1.356 110.290 108.800 0.223 0.000 2.445 241 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.212 241 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.212 241 G C -0.785 174.166 174.900 0.085 0.000 1.217 241 G CA -0.192 45.011 45.100 0.172 0.000 1.002 241 G HN 0.558 nan 8.290 nan 0.000 0.574 242 D N 1.067 121.362 120.400 -0.175 0.000 2.845 242 D HA 0.486 5.126 4.640 -0.001 0.000 0.235 242 D C -0.768 175.048 176.300 -0.806 0.000 1.158 242 D CA -0.031 53.775 54.000 -0.322 0.000 0.990 242 D CB -0.510 40.075 40.800 -0.358 0.000 1.094 242 D HN 0.434 nan 8.370 nan 0.000 0.486 243 W N 0.823 121.938 121.300 -0.308 0.000 3.097 243 W HA 0.343 5.003 4.660 -0.001 0.000 0.335 243 W C 0.064 176.306 176.519 -0.461 0.000 1.114 243 W CA -1.232 55.966 57.345 -0.245 0.000 1.231 243 W CB 0.683 30.145 29.460 0.004 0.000 1.388 243 W HN -0.192 nan 8.180 nan 0.000 0.485 244 N N 0.967 119.626 118.700 -0.068 0.000 2.395 244 N HA 0.273 5.013 4.740 -0.001 0.000 0.246 244 N C 0.539 176.044 175.510 -0.008 0.000 1.246 244 N CA 0.758 53.768 53.050 -0.066 0.000 0.879 244 N CB 0.557 39.072 38.487 0.046 0.000 1.098 244 N HN 0.630 nan 8.380 nan 0.000 0.444 245 G N -0.861 107.946 108.800 0.012 0.000 2.531 245 G HA2 0.650 4.609 3.960 -0.001 0.000 0.281 245 G HA3 0.650 4.609 3.960 -0.001 0.000 0.281 245 G C -1.199 173.708 174.900 0.012 0.000 1.382 245 G CA -0.358 44.755 45.100 0.022 0.000 1.045 245 G HN 0.648 nan 8.290 nan 0.000 0.533 246 A N -0.947 121.878 122.820 0.008 0.000 2.335 246 A HA 0.793 5.113 4.320 -0.001 0.000 0.304 246 A C 0.255 177.839 177.584 0.001 0.000 1.118 246 A CA 0.098 52.127 52.037 -0.014 0.000 0.757 246 A CB 1.275 20.260 19.000 -0.025 0.000 1.188 246 A HN 1.327 nan 8.150 nan 0.000 0.460 247 G N 0.141 108.921 108.800 -0.033 0.000 2.601 247 G HA2 0.665 4.624 3.960 -0.001 0.000 0.317 247 G HA3 0.665 4.624 3.960 -0.001 0.000 0.317 247 G C -0.116 174.704 174.900 -0.133 0.000 1.246 247 G CA -0.083 45.003 45.100 -0.024 0.000 1.012 247 G HN 1.696 nan 8.290 nan 0.000 0.494 248 A N 0.215 122.975 122.820 -0.100 0.000 3.159 248 A HA 0.502 4.822 4.320 -0.001 0.000 0.330 248 A C -0.029 177.519 177.584 -0.059 0.000 1.032 248 A CA -0.572 51.365 52.037 -0.166 0.000 0.841 248 A CB -0.699 18.176 19.000 -0.208 0.000 1.093 248 A HN 0.757 nan 8.150 nan 0.000 0.478 249 H N 0.785 119.813 119.070 -0.069 0.000 3.094 249 H HA 0.101 4.657 4.556 -0.001 0.000 0.320 249 H C 0.000 175.308 175.328 -0.034 0.000 1.000 249 H CA 0.622 56.657 56.048 -0.022 0.000 1.413 249 H CB 0.532 30.309 29.762 0.025 0.000 1.405 249 H HN 0.377 nan 8.280 nan 0.000 0.586 250 T N 5.038 119.663 114.554 0.118 0.000 2.821 250 T HA 0.124 4.474 4.350 -0.001 0.000 0.307 250 T C 0.237 175.012 174.700 0.126 0.000 1.034 250 T CA -0.983 61.172 62.100 0.091 0.000 0.953 250 T CB 0.226 69.118 68.868 0.040 0.000 0.968 250 T HN 0.539 nan 8.240 nan 0.000 0.462 251 N N 2.823 121.595 118.700 0.120 0.000 2.518 251 N HA 0.359 5.098 4.740 -0.001 0.000 0.283 251 N C -1.090 174.479 175.510 0.097 0.000 1.119 251 N CA -0.250 52.850 53.050 0.085 0.000 0.983 251 N CB 1.671 40.145 38.487 -0.020 0.000 1.139 251 N HN 0.680 nan 8.380 nan 0.000 0.465 252 Y N 0.212 120.375 120.300 -0.228 0.000 2.482 252 Y HA 0.322 4.871 4.550 -0.001 0.000 0.334 252 Y C -1.201 174.545 175.900 -0.256 0.000 1.091 252 Y CA -0.620 57.282 58.100 -0.330 0.000 1.027 252 Y CB 1.368 39.542 38.460 -0.478 0.000 1.306 252 Y HN 0.606 nan 8.280 nan 0.000 0.446 253 S N 2.855 118.085 115.700 -0.784 0.000 2.535 253 S HA 0.637 5.107 4.470 -0.001 0.000 0.272 253 S C -0.982 173.146 174.600 -0.786 0.000 1.149 253 S CA -0.406 57.419 58.200 -0.626 0.000 0.888 253 S CB 1.422 64.506 63.200 -0.193 0.000 1.110 253 S HN 0.902 nan 8.310 nan 0.000 0.463 254 T N -0.297 113.897 114.554 -0.600 0.000 2.944 254 T HA 0.556 4.906 4.350 -0.001 0.000 0.284 254 T C 1.014 175.491 174.700 -0.372 0.000 1.010 254 T CA -0.335 61.513 62.100 -0.420 0.000 1.025 254 T CB 1.308 70.041 68.868 -0.224 0.000 1.079 254 T HN 0.688 nan 8.240 nan 0.000 0.516 255 E N 1.279 121.286 120.200 -0.322 0.000 2.086 255 E HA -0.238 4.112 4.350 -0.001 0.000 0.205 255 E C 2.189 178.676 176.600 -0.189 0.000 1.027 255 E CA 2.620 58.858 56.400 -0.270 0.000 0.830 255 E CB -0.770 28.834 29.700 -0.160 0.000 0.751 255 E HN 0.787 nan 8.360 nan 0.000 0.456 256 S N -0.961 114.663 115.700 -0.127 0.000 2.453 256 S HA -0.080 4.390 4.470 -0.001 0.000 0.231 256 S C 2.049 176.609 174.600 -0.068 0.000 1.005 256 S CA 1.115 59.269 58.200 -0.077 0.000 0.949 256 S CB -0.242 62.933 63.200 -0.042 0.000 0.774 256 S HN 0.252 nan 8.310 nan 0.000 0.510 257 M N 1.374 120.918 119.600 -0.093 0.000 2.349 257 M HA 0.077 4.557 4.480 -0.001 0.000 0.266 257 M C 2.058 178.324 176.300 -0.057 0.000 1.076 257 M CA 0.956 56.226 55.300 -0.050 0.000 1.126 257 M CB -0.129 32.445 32.600 -0.043 0.000 1.392 257 M HN 0.373 nan 8.290 nan 0.000 0.440 258 R N -0.298 120.123 120.500 -0.130 0.000 2.317 258 R HA 0.219 4.558 4.340 -0.001 0.000 0.208 258 R C 0.663 176.913 176.300 -0.083 0.000 0.914 258 R CA 0.081 56.110 56.100 -0.118 0.000 1.060 258 R CB 0.064 30.226 30.300 -0.230 0.000 1.015 258 R HN 0.179 nan 8.270 nan 0.000 0.498 259 K N 1.443 121.798 120.400 -0.074 0.000 2.148 259 K HA 0.102 4.422 4.320 -0.001 0.000 0.239 259 K C -0.322 176.268 176.600 -0.017 0.000 1.018 259 K CA -0.715 55.545 56.287 -0.045 0.000 0.923 259 K CB 0.907 33.377 32.500 -0.050 0.000 1.117 259 K HN -0.246 nan 8.250 nan 0.000 0.477 260 E N 0.056 120.251 120.200 -0.008 0.000 2.608 260 E HA -0.003 4.347 4.350 -0.001 0.000 0.259 260 E C 0.193 176.801 176.600 0.015 0.000 0.951 260 E CA 1.697 58.101 56.400 0.005 0.000 0.945 260 E CB 0.109 29.812 29.700 0.005 0.000 0.916 260 E HN 0.700 nan 8.360 nan 0.000 0.477 261 G N 3.107 111.926 108.800 0.032 0.000 2.321 261 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.287 261 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.287 261 G C 0.981 175.914 174.900 0.055 0.000 1.018 261 G CA 0.649 45.779 45.100 0.051 0.000 0.855 261 G HN 0.765 nan 8.290 nan 0.000 0.507 262 G N -0.576 108.257 108.800 0.056 0.000 2.432 262 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.219 262 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.219 262 G C 1.362 176.332 174.900 0.118 0.000 1.135 262 G CA 1.470 46.603 45.100 0.055 0.000 0.767 262 G HN 0.581 nan 8.290 nan 0.000 0.550 263 Y N 1.846 122.137 120.300 -0.015 0.000 2.241 263 Y HA -0.140 4.409 4.550 -0.001 0.000 0.286 263 Y C 2.602 178.482 175.900 -0.034 0.000 1.166 263 Y CA 1.391 59.481 58.100 -0.017 0.000 1.203 263 Y CB -0.043 38.417 38.460 0.000 0.000 0.977 263 Y HN 0.219 nan 8.280 nan 0.000 0.529 264 E N -0.608 119.584 120.200 -0.014 0.000 2.072 264 E HA -0.127 4.223 4.350 -0.001 0.000 0.191 264 E C 2.503 179.041 176.600 -0.104 0.000 0.985 264 E CA 1.425 57.757 56.400 -0.114 0.000 0.801 264 E CB -0.735 28.931 29.700 -0.056 0.000 0.750 264 E HN 0.379 nan 8.360 nan 0.000 0.452 265 V N 1.803 121.692 119.914 -0.041 0.000 2.332 265 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 265 V C 2.474 178.542 176.094 -0.042 0.000 1.055 265 V CA 1.418 63.701 62.300 -0.028 0.000 1.038 265 V CB -0.607 31.218 31.823 0.003 0.000 0.651 265 V HN 0.161 nan 8.190 nan 0.000 0.450 266 I N -0.032 120.521 120.570 -0.028 0.000 2.091 266 I HA -0.332 3.838 4.170 -0.001 0.000 0.239 266 I C 2.666 178.575 176.117 -0.346 0.000 1.061 266 I CA 2.035 63.285 61.300 -0.083 0.000 1.317 266 I CB -0.475 37.581 38.000 0.094 0.000 1.031 266 I HN 0.270 nan 8.210 nan 0.000 0.401 267 K N 0.739 120.890 120.400 -0.415 0.000 2.074 267 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 267 K C 2.217 178.599 176.600 -0.364 0.000 1.048 267 K CA 1.642 57.612 56.287 -0.529 0.000 0.926 267 K CB -0.382 31.848 32.500 -0.451 0.000 0.713 267 K HN 0.384 nan 8.250 nan 0.000 0.444 268 A N 1.686 124.370 122.820 -0.227 0.000 1.877 268 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 268 A C 2.438 179.948 177.584 -0.124 0.000 1.186 268 A CA 1.930 53.883 52.037 -0.141 0.000 0.620 268 A CB -0.810 18.140 19.000 -0.084 0.000 0.822 268 A HN 0.346 nan 8.150 nan 0.000 0.443 269 A N -0.002 122.748 122.820 -0.117 0.000 1.883 269 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 269 A C 2.129 179.600 177.584 -0.188 0.000 1.186 269 A CA 1.629 53.633 52.037 -0.054 0.000 0.624 269 A CB -0.707 18.340 19.000 0.078 0.000 0.822 269 A HN 0.510 nan 8.150 nan 0.000 0.444 270 I N -0.737 119.563 120.570 -0.451 0.000 2.151 270 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 270 I C 2.585 178.522 176.117 -0.299 0.000 1.080 270 I CA 1.836 62.851 61.300 -0.475 0.000 1.339 270 I CB -0.338 37.154 38.000 -0.847 0.000 1.039 270 I HN 0.325 nan 8.210 nan 0.000 0.409 271 E N 1.456 121.497 120.200 -0.264 0.000 2.058 271 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 271 E C 2.079 178.601 176.600 -0.130 0.000 0.997 271 E CA 1.570 57.867 56.400 -0.171 0.000 0.801 271 E CB -0.065 29.568 29.700 -0.113 0.000 0.746 271 E HN 0.329 nan 8.360 nan 0.000 0.450 272 K N -0.111 120.262 120.400 -0.045 0.000 2.057 272 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 272 K C 2.368 178.931 176.600 -0.062 0.000 1.049 272 K CA 1.176 57.531 56.287 0.114 0.000 0.931 272 K CB -0.323 32.321 32.500 0.239 0.000 0.714 272 K HN 0.212 nan 8.250 nan 0.000 0.440 273 L N 1.414 122.536 121.223 -0.168 0.000 2.046 273 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 273 L C 2.711 179.240 176.870 -0.569 0.000 1.077 273 L CA 1.303 55.966 54.840 -0.295 0.000 0.747 273 L CB -0.428 41.605 42.059 -0.043 0.000 0.896 273 L HN 0.202 nan 8.230 nan 0.000 0.432 274 K N 0.607 120.463 120.400 -0.908 0.000 2.074 274 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 274 K C 2.075 178.344 176.600 -0.552 0.000 1.048 274 K CA 1.449 56.955 56.287 -1.302 0.000 0.926 274 K CB -0.112 31.812 32.500 -0.960 0.000 0.713 274 K HN 0.267 nan 8.250 nan 0.000 0.444 275 L N 0.043 121.086 121.223 -0.300 0.000 2.201 275 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 275 L C 1.756 178.517 176.870 -0.182 0.000 1.105 275 L CA 0.982 55.748 54.840 -0.123 0.000 0.775 275 L CB -0.127 42.000 42.059 0.113 0.000 0.913 275 L HN 0.088 nan 8.230 nan 0.000 0.440 276 R N -1.493 118.805 120.500 -0.336 0.000 2.552 276 R HA 0.060 4.400 4.340 -0.001 0.000 0.314 276 R C 1.526 177.633 176.300 -0.321 0.000 1.041 276 R CA -0.164 55.699 56.100 -0.394 0.000 1.076 276 R CB -0.104 29.820 30.300 -0.627 0.000 1.290 276 R HN 0.322 nan 8.270 nan 0.000 0.563 277 H N 1.991 120.883 119.070 -0.297 0.000 2.265 277 H HA -0.183 4.372 4.556 -0.001 0.000 0.295 277 H C 1.542 176.818 175.328 -0.087 0.000 1.084 277 H CA 1.959 57.922 56.048 -0.141 0.000 1.261 277 H CB 0.483 30.247 29.762 0.003 0.000 1.360 277 H HN -0.039 nan 8.280 nan 0.000 0.487 278 K N 0.473 120.899 120.400 0.043 0.000 2.059 278 K HA -0.177 4.143 4.320 -0.001 0.000 0.212 278 K C 2.289 178.836 176.600 -0.089 0.000 1.050 278 K CA 2.279 58.566 56.287 0.001 0.000 0.927 278 K CB -0.049 32.470 32.500 0.031 0.000 0.714 278 K HN 0.591 nan 8.250 nan 0.000 0.447 279 E N -1.230 118.914 120.200 -0.094 0.000 2.170 279 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 279 E C 1.890 178.434 176.600 -0.093 0.000 0.981 279 E CA 0.989 57.342 56.400 -0.077 0.000 0.830 279 E CB -0.493 29.164 29.700 -0.072 0.000 0.775 279 E HN 0.563 nan 8.360 nan 0.000 0.470 280 H N 0.986 119.827 119.070 -0.381 0.000 2.270 280 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 280 H C 2.217 177.084 175.328 -0.768 0.000 1.077 280 H CA 1.158 56.806 56.048 -0.666 0.000 1.294 280 H CB 0.114 29.355 29.762 -0.868 0.000 1.371 280 H HN 0.059 nan 8.280 nan 0.000 0.491 281 I N 1.329 121.592 120.570 -0.512 0.000 2.147 281 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 281 I C 2.772 178.831 176.117 -0.097 0.000 1.059 281 I CA 1.397 62.528 61.300 -0.281 0.000 1.320 281 I CB -1.445 36.412 38.000 -0.238 0.000 1.021 281 I HN 0.246 nan 8.210 nan 0.000 0.415 282 A N -0.117 122.647 122.820 -0.093 0.000 2.070 282 A HA 0.040 4.360 4.320 -0.001 0.000 0.220 282 A C 2.119 179.707 177.584 0.007 0.000 1.159 282 A CA 1.728 53.749 52.037 -0.027 0.000 0.656 282 A CB -0.523 18.459 19.000 -0.030 0.000 0.800 282 A HN 0.460 nan 8.150 nan 0.000 0.453 283 A N -2.907 119.917 122.820 0.006 0.000 2.503 283 A HA 0.458 4.778 4.320 -0.001 0.000 0.263 283 A C 0.932 178.659 177.584 0.238 0.000 1.258 283 A CA -0.277 51.806 52.037 0.077 0.000 0.936 283 A CB -0.210 18.802 19.000 0.020 0.000 1.070 283 A HN 0.549 nan 8.150 nan 0.000 0.522 284 Y N 0.314 120.598 120.300 -0.027 0.000 2.468 284 Y HA 0.374 4.924 4.550 -0.001 0.000 0.268 284 Y C 1.163 177.059 175.900 -0.006 0.000 1.177 284 Y CA 0.228 58.316 58.100 -0.019 0.000 1.265 284 Y CB 0.583 39.042 38.460 -0.002 0.000 1.103 284 Y HN 0.497 nan 8.280 nan 0.000 0.522 285 G N 1.891 110.765 108.800 0.123 0.000 2.885 285 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.685 285 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.685 285 G C -0.992 173.952 174.900 0.075 0.000 1.216 285 G CA -1.005 44.137 45.100 0.070 0.000 0.790 285 G HN 0.243 nan 8.290 nan 0.000 0.631 286 E N 0.875 121.112 120.200 0.063 0.000 2.366 286 E HA 0.553 4.903 4.350 -0.001 0.000 0.266 286 E C 1.173 177.808 176.600 0.059 0.000 1.051 286 E CA -0.116 56.320 56.400 0.059 0.000 0.884 286 E CB 1.533 31.265 29.700 0.053 0.000 1.006 286 E HN 2.408 nan 8.360 nan 0.000 0.417 287 G N 2.914 111.749 108.800 0.058 0.000 2.175 287 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.244 287 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.244 287 G C 0.707 175.646 174.900 0.065 0.000 0.982 287 G CA 0.368 45.502 45.100 0.057 0.000 0.641 287 G HN 0.746 nan 8.290 nan 0.000 0.527 288 N N 0.310 119.054 118.700 0.072 0.000 2.364 288 N HA -0.066 4.673 4.740 -0.001 0.000 0.183 288 N C 1.951 177.511 175.510 0.084 0.000 1.022 288 N CA 1.414 54.514 53.050 0.084 0.000 0.883 288 N CB -0.030 38.518 38.487 0.101 0.000 0.965 288 N HN 0.660 nan 8.380 nan 0.000 0.438 289 E N 0.396 120.641 120.200 0.075 0.000 2.204 289 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 289 E C 1.499 178.144 176.600 0.075 0.000 0.990 289 E CA 0.927 57.371 56.400 0.073 0.000 0.821 289 E CB -0.037 29.702 29.700 0.064 0.000 0.750 289 E HN 0.367 nan 8.360 nan 0.000 0.477 290 R N 0.155 120.699 120.500 0.073 0.000 2.240 290 R HA 0.143 4.482 4.340 -0.001 0.000 0.203 290 R C 2.244 178.596 176.300 0.087 0.000 1.011 290 R CA 0.739 56.885 56.100 0.076 0.000 1.007 290 R CB -0.036 30.306 30.300 0.069 0.000 0.911 290 R HN 0.078 nan 8.270 nan 0.000 0.468 291 R N 0.910 121.463 120.500 0.088 0.000 2.074 291 R HA 0.107 4.447 4.340 -0.001 0.000 0.218 291 R C 0.309 176.675 176.300 0.110 0.000 1.137 291 R CA 0.457 56.616 56.100 0.098 0.000 0.998 291 R CB 0.176 30.531 30.300 0.091 0.000 0.895 291 R HN 0.051 nan 8.270 nan 0.000 0.442 292 L N 2.850 124.136 121.223 0.104 0.000 2.404 292 L HA 0.166 4.505 4.340 -0.001 0.000 0.277 292 L C 0.420 177.345 176.870 0.090 0.000 1.184 292 L CA -0.168 54.734 54.840 0.104 0.000 1.013 292 L CB 1.189 43.317 42.059 0.116 0.000 1.318 292 L HN 0.432 nan 8.230 nan 0.000 0.435 293 T N -3.575 111.029 114.554 0.084 0.000 3.003 293 T HA 0.260 4.609 4.350 -0.001 0.000 0.261 293 T C 1.339 176.060 174.700 0.034 0.000 1.003 293 T CA 0.387 62.526 62.100 0.065 0.000 0.917 293 T CB 1.017 69.933 68.868 0.080 0.000 1.084 293 T HN 0.636 nan 8.240 nan 0.000 0.522 294 G N 1.654 110.471 108.800 0.029 0.000 2.268 294 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.240 294 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.240 294 G C 0.295 175.174 174.900 -0.034 0.000 1.010 294 G CA -0.015 45.083 45.100 -0.002 0.000 0.618 294 G HN 0.688 nan 8.290 nan 0.000 0.516 295 R N -0.686 119.783 120.500 -0.052 0.000 2.606 295 R HA 0.589 4.929 4.340 -0.001 0.000 0.249 295 R C 0.843 177.094 176.300 -0.081 0.000 1.127 295 R CA -0.422 55.575 56.100 -0.171 0.000 1.133 295 R CB 0.181 30.266 30.300 -0.358 0.000 1.243 295 R HN 0.389 nan 8.270 nan 0.000 0.558 296 H N 1.382 120.449 119.070 -0.004 0.000 2.626 296 H HA -0.174 4.381 4.556 -0.001 0.000 0.317 296 H C -0.646 174.694 175.328 0.019 0.000 1.140 296 H CA 1.200 57.252 56.048 0.007 0.000 1.134 296 H CB -1.621 28.158 29.762 0.029 0.000 1.486 296 H HN 0.819 nan 8.280 nan 0.000 0.417 297 E N -1.871 118.371 120.200 0.070 0.000 2.513 297 E HA -0.187 4.163 4.350 -0.001 0.000 0.257 297 E C 0.193 176.833 176.600 0.067 0.000 1.098 297 E CA 0.967 57.397 56.400 0.051 0.000 0.752 297 E CB -1.405 28.329 29.700 0.056 0.000 1.324 297 E HN 0.773 nan 8.360 nan 0.000 0.403 298 T N -3.120 111.471 114.554 0.062 0.000 2.930 298 T HA 0.779 5.129 4.350 -0.001 0.000 0.290 298 T C -0.057 174.660 174.700 0.028 0.000 1.052 298 T CA -0.445 61.692 62.100 0.061 0.000 1.017 298 T CB 2.325 71.250 68.868 0.095 0.000 1.137 298 T HN 0.354 nan 8.240 nan 0.000 0.511 299 A N 1.110 123.946 122.820 0.026 0.000 2.306 299 A HA 0.598 4.918 4.320 -0.001 0.000 0.314 299 A C 0.012 177.623 177.584 0.044 0.000 1.164 299 A CA -0.673 51.370 52.037 0.011 0.000 0.822 299 A CB 0.240 19.227 19.000 -0.022 0.000 1.130 299 A HN 1.013 nan 8.150 nan 0.000 0.496 300 D N 1.244 121.664 120.400 0.033 0.000 2.525 300 D HA 0.063 4.703 4.640 -0.001 0.000 0.235 300 D C 1.204 177.562 176.300 0.097 0.000 1.137 300 D CA 0.297 54.330 54.000 0.054 0.000 0.868 300 D CB 0.240 41.059 40.800 0.032 0.000 1.180 300 D HN 0.381 nan 8.370 nan 0.000 0.465 301 I N 1.963 122.607 120.570 0.123 0.000 2.335 301 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 301 I C 1.720 177.992 176.117 0.259 0.000 1.129 301 I CA 0.919 62.332 61.300 0.188 0.000 1.402 301 I CB -0.513 37.571 38.000 0.139 0.000 1.069 301 I HN 0.371 nan 8.210 nan 0.000 0.424 302 N N 0.598 119.383 118.700 0.142 0.000 2.333 302 N HA -0.023 4.716 4.740 -0.001 0.000 0.178 302 N C 1.119 176.637 175.510 0.013 0.000 1.018 302 N CA 1.311 54.424 53.050 0.106 0.000 0.882 302 N CB -0.251 38.275 38.487 0.065 0.000 0.984 302 N HN 0.552 nan 8.380 nan 0.000 0.434 303 T N -1.722 112.820 114.554 -0.019 0.000 2.918 303 T HA 0.447 4.796 4.350 -0.001 0.000 0.283 303 T C -0.417 174.165 174.700 -0.196 0.000 1.001 303 T CA -0.763 61.292 62.100 -0.076 0.000 1.041 303 T CB 1.442 70.292 68.868 -0.029 0.000 1.028 303 T HN 0.032 nan 8.240 nan 0.000 0.511 304 F N 1.831 121.576 119.950 -0.341 0.000 2.495 304 F HA 0.635 5.161 4.527 -0.001 0.000 0.327 304 F C -0.252 175.518 175.800 -0.050 0.000 1.103 304 F CA -0.255 57.586 58.000 -0.265 0.000 0.949 304 F CB 1.736 40.545 39.000 -0.317 0.000 1.142 304 F HN 1.026 nan 8.300 nan 0.000 0.457 305 S N 5.308 120.742 115.700 -0.443 0.000 2.638 305 S HA 0.713 5.183 4.470 -0.001 0.000 0.274 305 S C -1.559 172.931 174.600 -0.183 0.000 1.157 305 S CA -0.840 57.274 58.200 -0.144 0.000 0.826 305 S CB 2.178 65.313 63.200 -0.107 0.000 1.139 305 S HN 1.021 nan 8.310 nan 0.000 0.474 306 W N -0.031 121.191 121.300 -0.130 0.000 3.042 306 W HA 0.803 5.463 4.660 -0.001 0.000 0.342 306 W C -0.688 175.817 176.519 -0.023 0.000 1.240 306 W CA -0.748 56.547 57.345 -0.085 0.000 1.166 306 W CB 0.913 30.370 29.460 -0.005 0.000 1.469 306 W HN 1.375 nan 8.180 nan 0.000 0.579 307 G N -0.344 108.505 108.800 0.080 0.000 2.451 307 G HA2 0.390 4.350 3.960 -0.001 0.000 0.292 307 G HA3 0.390 4.350 3.960 -0.001 0.000 0.292 307 G C -1.100 173.863 174.900 0.105 0.000 1.427 307 G CA -0.239 44.771 45.100 -0.149 0.000 0.792 307 G HN 0.496 nan 8.290 nan 0.000 0.498 308 V N 0.614 120.551 119.914 0.039 0.000 2.300 308 V HA 0.306 4.426 4.120 -0.001 0.000 0.233 308 V C 2.487 178.623 176.094 0.071 0.000 1.052 308 V CA 2.102 64.465 62.300 0.105 0.000 1.026 308 V CB -0.375 31.499 31.823 0.086 0.000 0.661 308 V HN 1.258 nan 8.190 nan 0.000 0.470 309 A N 0.862 123.701 122.820 0.031 0.000 2.988 309 A HA 0.294 4.614 4.320 -0.001 0.000 0.288 309 A C 0.352 177.945 177.584 0.016 0.000 1.385 309 A CA -0.039 52.015 52.037 0.027 0.000 1.001 309 A CB -0.924 18.085 19.000 0.015 0.000 1.071 309 A HN 0.445 nan 8.150 nan 0.000 0.608 310 N N 0.507 119.219 118.700 0.019 0.000 2.527 310 N HA 0.214 4.953 4.740 -0.001 0.000 0.236 310 N C 0.677 176.184 175.510 -0.004 0.000 0.999 310 N CA -0.288 52.759 53.050 -0.005 0.000 0.935 310 N CB 0.409 38.879 38.487 -0.030 0.000 1.132 310 N HN 0.348 nan 8.380 nan 0.000 0.511 311 R N 1.513 122.007 120.500 -0.011 0.000 2.313 311 R HA 0.111 4.451 4.340 -0.001 0.000 0.199 311 R C 1.326 177.613 176.300 -0.021 0.000 0.958 311 R CA 0.454 56.546 56.100 -0.014 0.000 1.047 311 R CB 0.316 30.613 30.300 -0.006 0.000 0.955 311 R HN 0.506 nan 8.270 nan 0.000 0.481 312 G N 0.026 108.809 108.800 -0.029 0.000 2.939 312 G HA2 0.137 4.096 3.960 -0.001 0.000 0.210 312 G HA3 0.137 4.096 3.960 -0.001 0.000 0.210 312 G C 0.321 175.195 174.900 -0.042 0.000 1.160 312 G CA 0.049 45.128 45.100 -0.034 0.000 0.770 312 G HN 0.269 nan 8.290 nan 0.000 0.543 313 A N -0.119 122.673 122.820 -0.046 0.000 2.279 313 A HA 0.646 4.966 4.320 -0.001 0.000 0.303 313 A C 1.575 179.107 177.584 -0.086 0.000 1.108 313 A CA 0.148 52.144 52.037 -0.068 0.000 0.830 313 A CB 0.965 19.939 19.000 -0.043 0.000 1.106 313 A HN 0.088 nan 8.150 nan 0.000 0.493 314 S N -0.738 114.853 115.700 -0.182 0.000 2.383 314 S HA -0.031 4.438 4.470 -0.001 0.000 0.229 314 S C 0.629 175.159 174.600 -0.116 0.000 1.030 314 S CA 1.389 59.459 58.200 -0.217 0.000 1.002 314 S CB -0.178 62.676 63.200 -0.578 0.000 0.829 314 S HN 0.541 nan 8.310 nan 0.000 0.467 315 V N 1.080 120.945 119.914 -0.082 0.000 2.789 315 V HA 0.533 4.653 4.120 -0.001 0.000 0.311 315 V C -0.310 175.904 176.094 0.200 0.000 1.073 315 V CA -0.986 61.390 62.300 0.127 0.000 0.921 315 V CB 2.069 34.006 31.823 0.191 0.000 1.009 315 V HN 0.269 nan 8.190 nan 0.000 0.426 316 R N 2.969 123.607 120.500 0.230 0.000 2.686 316 R HA 0.844 5.184 4.340 -0.001 0.000 0.286 316 R C -2.159 174.300 176.300 0.264 0.000 0.969 316 R CA -0.454 55.775 56.100 0.216 0.000 0.898 316 R CB 2.283 32.652 30.300 0.115 0.000 1.183 316 R HN 0.474 nan 8.270 nan 0.000 0.456 317 V N 3.083 123.148 119.914 0.252 0.000 2.448 317 V HA 0.467 4.587 4.120 -0.001 0.000 0.295 317 V C 0.706 176.836 176.094 0.059 0.000 1.025 317 V CA -0.665 61.744 62.300 0.182 0.000 0.859 317 V CB 1.545 33.533 31.823 0.275 0.000 0.988 317 V HN 0.970 nan 8.190 nan 0.000 0.431 318 G N 3.334 112.094 108.800 -0.067 0.000 2.432 318 G HA2 0.158 4.118 3.960 -0.001 0.000 0.239 318 G HA3 0.158 4.118 3.960 -0.001 0.000 0.239 318 G C 0.906 175.761 174.900 -0.075 0.000 1.291 318 G CA -0.330 44.726 45.100 -0.073 0.000 0.863 318 G HN 0.627 nan 8.290 nan 0.000 0.560 319 R N 0.696 121.176 120.500 -0.033 0.000 2.096 319 R HA -0.127 4.212 4.340 -0.001 0.000 0.240 319 R C 2.227 178.486 176.300 -0.068 0.000 1.139 319 R CA 1.558 57.635 56.100 -0.039 0.000 0.952 319 R CB -0.603 29.690 30.300 -0.012 0.000 0.854 319 R HN 0.847 nan 8.270 nan 0.000 0.436 320 E N -0.175 119.991 120.200 -0.057 0.000 2.070 320 E HA -0.188 4.161 4.350 -0.001 0.000 0.197 320 E C 1.742 178.277 176.600 -0.108 0.000 1.004 320 E CA 2.181 58.548 56.400 -0.055 0.000 0.805 320 E CB 0.018 29.710 29.700 -0.014 0.000 0.744 320 E HN 0.485 nan 8.360 nan 0.000 0.451 321 T N -1.657 112.791 114.554 -0.177 0.000 3.023 321 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 321 T C 1.704 176.195 174.700 -0.348 0.000 1.093 321 T CA 1.103 63.066 62.100 -0.227 0.000 1.129 321 T CB 0.131 68.828 68.868 -0.285 0.000 0.899 321 T HN 0.194 nan 8.240 nan 0.000 0.491 322 E N 0.891 120.868 120.200 -0.373 0.000 2.028 322 E HA -0.210 4.139 4.350 -0.001 0.000 0.190 322 E C 2.362 178.767 176.600 -0.324 0.000 0.984 322 E CA 0.890 56.962 56.400 -0.547 0.000 0.800 322 E CB -0.317 29.210 29.700 -0.288 0.000 0.758 322 E HN 0.652 nan 8.360 nan 0.000 0.448 323 Q N 0.042 119.739 119.800 -0.172 0.000 2.297 323 Q HA -0.128 4.211 4.340 -0.001 0.000 0.208 323 Q C 0.866 176.817 176.000 -0.081 0.000 0.981 323 Q CA 1.417 57.164 55.803 -0.093 0.000 0.876 323 Q CB -0.025 28.679 28.738 -0.056 0.000 0.921 323 Q HN 0.373 nan 8.270 nan 0.000 0.446 324 N N -1.631 117.006 118.700 -0.106 0.000 2.203 324 N HA 0.116 4.856 4.740 -0.001 0.000 0.207 324 N C 0.508 175.979 175.510 -0.065 0.000 1.130 324 N CA 0.259 53.270 53.050 -0.064 0.000 0.861 324 N CB 0.911 39.372 38.487 -0.045 0.000 1.005 324 N HN 0.282 nan 8.380 nan 0.000 0.507 325 G N 2.301 111.029 108.800 -0.121 0.000 2.225 325 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.272 325 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.272 325 G C -0.035 174.871 174.900 0.010 0.000 0.996 325 G CA 1.363 46.434 45.100 -0.049 0.000 0.710 325 G HN 0.540 nan 8.290 nan 0.000 0.522 326 K N -2.437 117.934 120.400 -0.048 0.000 2.546 326 K HA 0.769 5.088 4.320 -0.001 0.000 0.264 326 K C 0.278 176.859 176.600 -0.032 0.000 0.937 326 K CA -0.514 55.769 56.287 -0.007 0.000 0.833 326 K CB 1.766 34.268 32.500 0.002 0.000 1.378 326 K HN 1.297 nan 8.250 nan 0.000 0.432 327 G N 0.934 109.736 108.800 0.003 0.000 2.419 327 G HA2 0.184 4.144 3.960 -0.001 0.000 0.061 327 G HA3 0.184 4.144 3.960 -0.001 0.000 0.061 327 G C -1.929 173.041 174.900 0.117 0.000 0.907 327 G CA 0.041 45.161 45.100 0.034 0.000 1.174 327 G HN 0.963 nan 8.290 nan 0.000 0.468 328 Y N -0.447 119.900 120.300 0.080 0.000 2.655 328 Y HA 0.840 5.390 4.550 -0.001 0.000 0.336 328 Y C -0.860 175.170 175.900 0.217 0.000 1.154 328 Y CA -2.054 56.093 58.100 0.079 0.000 1.055 328 Y CB 1.017 39.483 38.460 0.009 0.000 1.295 328 Y HN 1.111 nan 8.280 nan 0.000 0.465 329 F N -0.870 119.245 119.950 0.275 0.000 2.631 329 F HA 0.731 5.257 4.527 -0.001 0.000 0.328 329 F C -0.855 175.166 175.800 0.368 0.000 1.067 329 F CA -1.323 56.807 58.000 0.217 0.000 0.969 329 F CB 2.147 41.239 39.000 0.154 0.000 1.332 329 F HN 0.687 nan 8.300 nan 0.000 0.490 330 E N 1.596 122.033 120.200 0.396 0.000 2.114 330 E HA 0.110 4.460 4.350 -0.001 0.000 0.266 330 E C -1.562 175.215 176.600 0.295 0.000 0.896 330 E CA -0.665 55.896 56.400 0.269 0.000 0.750 330 E CB 0.890 30.728 29.700 0.229 0.000 1.121 330 E HN 0.686 nan 8.360 nan 0.000 0.413 331 D N 4.353 124.905 120.400 0.254 0.000 2.374 331 D HA 0.051 4.690 4.640 -0.001 0.000 0.240 331 D C 0.465 176.849 176.300 0.139 0.000 1.229 331 D CA -0.029 54.137 54.000 0.278 0.000 0.895 331 D CB 0.473 41.479 40.800 0.343 0.000 1.046 331 D HN 0.455 nan 8.370 nan 0.000 0.498 332 R N 2.800 123.321 120.500 0.035 0.000 2.319 332 R HA 0.127 4.467 4.340 -0.001 0.000 0.204 332 R C 1.498 177.848 176.300 0.083 0.000 0.954 332 R CA 0.123 56.143 56.100 -0.134 0.000 1.066 332 R CB 0.467 30.570 30.300 -0.329 0.000 0.991 332 R HN 0.283 nan 8.270 nan 0.000 0.486 333 R N 0.650 121.261 120.500 0.185 0.000 2.127 333 R HA 0.054 4.394 4.340 -0.001 0.000 0.217 333 R C -1.680 174.760 176.300 0.234 0.000 1.074 333 R CA 0.046 56.309 56.100 0.273 0.000 0.991 333 R CB -0.913 29.642 30.300 0.427 0.000 0.895 333 R HN 0.135 nan 8.270 nan 0.000 0.450 334 P HA 0.039 nan 4.420 nan 0.000 0.271 334 P C -0.776 176.495 177.300 -0.047 0.000 1.216 334 P CA 0.178 63.134 63.100 -0.240 0.000 0.771 334 P CB 1.081 32.432 31.700 -0.582 0.000 0.864 335 A N 2.790 125.602 122.820 -0.014 0.000 2.346 335 A HA 0.245 4.564 4.320 -0.001 0.000 0.252 335 A C 1.623 179.180 177.584 -0.045 0.000 1.089 335 A CA 0.363 52.404 52.037 0.008 0.000 0.797 335 A CB -0.324 18.699 19.000 0.039 0.000 1.047 335 A HN 0.594 nan 8.150 nan 0.000 0.494 336 S N 0.535 116.228 115.700 -0.012 0.000 2.419 336 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 336 S C 0.993 175.570 174.600 -0.038 0.000 1.016 336 S CA 1.213 59.408 58.200 -0.007 0.000 0.974 336 S CB -0.522 62.736 63.200 0.096 0.000 0.786 336 S HN 0.906 nan 8.310 nan 0.000 0.492 337 N N 1.603 120.297 118.700 -0.009 0.000 2.313 337 N HA 0.090 4.830 4.740 -0.001 0.000 0.207 337 N C 0.497 175.945 175.510 -0.104 0.000 1.141 337 N CA -0.239 52.781 53.050 -0.049 0.000 0.830 337 N CB -0.505 38.016 38.487 0.056 0.000 1.008 337 N HN 0.484 nan 8.380 nan 0.000 0.481 338 M N 0.947 120.456 119.600 -0.153 0.000 2.250 338 M HA 0.032 4.512 4.480 -0.001 0.000 0.337 338 M C -0.705 175.457 176.300 -0.230 0.000 1.161 338 M CA 0.384 55.585 55.300 -0.166 0.000 1.088 338 M CB 0.431 32.892 32.600 -0.233 0.000 1.639 338 M HN -0.004 nan 8.290 nan 0.000 0.447 339 D N 7.224 127.571 120.400 -0.088 0.000 2.336 339 D HA 0.254 4.894 4.640 -0.001 0.000 0.249 339 D C -1.794 174.428 176.300 -0.129 0.000 1.213 339 D CA -1.863 52.132 54.000 -0.007 0.000 0.870 339 D CB 1.146 42.090 40.800 0.240 0.000 1.076 339 D HN 0.400 nan 8.370 nan 0.000 0.483 340 P HA -0.178 nan 4.420 nan 0.000 0.218 340 P C 1.065 178.279 177.300 -0.144 0.000 1.149 340 P CA 0.884 63.772 63.100 -0.353 0.000 0.817 340 P CB 0.153 31.523 31.700 -0.551 0.000 0.785 341 Y N 0.414 120.773 120.300 0.098 0.000 2.081 341 Y HA -0.176 4.374 4.550 -0.001 0.000 0.280 341 Y C 2.714 178.665 175.900 0.086 0.000 1.163 341 Y CA 0.634 58.818 58.100 0.141 0.000 1.135 341 Y CB -1.900 36.688 38.460 0.213 0.000 0.970 341 Y HN -0.236 nan 8.280 nan 0.000 0.498 342 V N -0.951 119.100 119.914 0.229 0.000 2.233 342 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 342 V C 2.366 178.481 176.094 0.035 0.000 1.050 342 V CA 1.827 64.195 62.300 0.113 0.000 1.010 342 V CB -1.059 30.823 31.823 0.099 0.000 0.637 342 V HN 0.241 nan 8.190 nan 0.000 0.444 343 V N -0.820 119.080 119.914 -0.024 0.000 2.343 343 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 343 V C 2.628 178.674 176.094 -0.081 0.000 1.051 343 V CA 2.647 64.897 62.300 -0.082 0.000 1.036 343 V CB -0.718 30.935 31.823 -0.283 0.000 0.654 343 V HN 0.624 nan 8.190 nan 0.000 0.451 344 T N -0.060 114.412 114.554 -0.137 0.000 2.746 344 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 344 T C 2.111 176.837 174.700 0.043 0.000 1.039 344 T CA 2.123 64.047 62.100 -0.292 0.000 1.142 344 T CB -0.205 68.347 68.868 -0.526 0.000 0.866 344 T HN 0.747 nan 8.240 nan 0.000 0.444 345 S N 0.331 116.083 115.700 0.087 0.000 2.395 345 S HA 0.032 4.502 4.470 -0.001 0.000 0.225 345 S C 2.176 176.712 174.600 -0.106 0.000 1.027 345 S CA 0.917 59.043 58.200 -0.124 0.000 0.965 345 S CB -0.540 62.569 63.200 -0.152 0.000 0.812 345 S HN 0.509 nan 8.310 nan 0.000 0.482 346 M N 1.174 120.733 119.600 -0.068 0.000 2.159 346 M HA 0.042 4.522 4.480 -0.001 0.000 0.263 346 M C 1.874 178.158 176.300 -0.028 0.000 1.063 346 M CA 1.533 56.765 55.300 -0.112 0.000 1.110 346 M CB -0.351 32.099 32.600 -0.249 0.000 1.374 346 M HN 0.341 nan 8.290 nan 0.000 0.411 347 I N -0.075 120.515 120.570 0.033 0.000 2.252 347 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 347 I C 2.559 178.692 176.117 0.026 0.000 1.102 347 I CA 1.104 62.459 61.300 0.093 0.000 1.385 347 I CB -0.599 37.382 38.000 -0.032 0.000 1.064 347 I HN 0.368 nan 8.210 nan 0.000 0.414 348 A N 0.045 122.906 122.820 0.069 0.000 1.902 348 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 348 A C 2.333 179.985 177.584 0.114 0.000 1.181 348 A CA 1.695 53.827 52.037 0.158 0.000 0.623 348 A CB -0.539 18.536 19.000 0.125 0.000 0.818 348 A HN 0.433 nan 8.150 nan 0.000 0.443 349 E N -0.919 119.309 120.200 0.045 0.000 2.072 349 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 349 E C 1.822 178.506 176.600 0.140 0.000 0.982 349 E CA 1.504 57.941 56.400 0.062 0.000 0.803 349 E CB -0.083 29.618 29.700 0.003 0.000 0.755 349 E HN 0.528 nan 8.360 nan 0.000 0.453 350 T N -0.350 114.282 114.554 0.130 0.000 2.962 350 T HA -0.060 4.289 4.350 -0.001 0.000 0.270 350 T C 1.598 176.448 174.700 0.252 0.000 1.088 350 T CA 1.316 63.491 62.100 0.125 0.000 1.127 350 T CB -0.024 68.877 68.868 0.054 0.000 0.883 350 T HN 0.091 nan 8.240 nan 0.000 0.493 351 T N 0.147 114.844 114.554 0.239 0.000 3.000 351 T HA 0.379 4.729 4.350 -0.001 0.000 0.248 351 T C 1.533 176.381 174.700 0.246 0.000 1.034 351 T CA 0.070 62.333 62.100 0.271 0.000 1.060 351 T CB 0.227 69.306 68.868 0.352 0.000 0.983 351 T HN 0.236 nan 8.240 nan 0.000 0.482 352 I N -0.538 120.165 120.570 0.221 0.000 3.523 352 I HA 0.094 4.264 4.170 -0.001 0.000 0.244 352 I C 2.160 178.364 176.117 0.146 0.000 1.110 352 I CA 0.237 61.639 61.300 0.169 0.000 1.517 352 I CB -0.156 37.941 38.000 0.162 0.000 1.505 352 I HN -0.083 nan 8.210 nan 0.000 0.460 353 V N 0.397 120.401 119.914 0.150 0.000 2.220 353 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 353 V C 0.838 177.038 176.094 0.177 0.000 1.049 353 V CA 1.367 63.748 62.300 0.136 0.000 1.003 353 V CB -0.520 31.373 31.823 0.116 0.000 0.634 353 V HN 0.501 nan 8.190 nan 0.000 0.444 354 W N 1.760 123.075 121.300 0.024 0.000 2.210 354 W HA 0.349 5.009 4.660 -0.000 0.000 0.330 354 W C 0.409 176.933 176.519 0.009 0.000 1.334 354 W CA 0.178 57.533 57.345 0.016 0.000 1.227 354 W CB 0.254 29.726 29.460 0.020 0.000 1.178 354 W HN 0.014 nan 8.180 nan 0.000 0.560 355 K N 0.000 120.020 120.400 -0.634 0.000 2.780 355 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 355 K CA 0.000 55.860 56.287 -0.712 0.000 0.838 355 K CB 0.000 32.297 32.500 -0.339 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543