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 2d3c_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 -0.001 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 1.915 123.137 121.223 -0.002 0.000 2.162 4 L HA 0.104 4.444 4.340 -0.001 0.000 0.205 4 L C 2.798 179.668 176.870 -0.001 0.000 1.086 4 L CA 2.954 57.793 54.840 -0.002 0.000 0.778 4 L CB -0.571 41.485 42.059 -0.004 0.000 0.928 4 L HN 0.964 nan 8.230 nan 0.000 0.446 5 T N -4.871 109.682 114.554 -0.002 0.000 3.035 5 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 5 T C 1.525 176.226 174.700 0.001 0.000 1.109 5 T CA 0.910 63.010 62.100 -0.000 0.000 1.119 5 T CB -0.386 68.481 68.868 -0.003 0.000 0.900 5 T HN 0.197 nan 8.240 nan 0.000 0.503 6 D N 1.381 121.782 120.400 0.001 0.000 2.144 6 D HA 0.036 4.676 4.640 -0.001 0.000 0.200 6 D C 2.024 178.327 176.300 0.005 0.000 0.978 6 D CA 0.809 54.810 54.000 0.002 0.000 0.833 6 D CB -0.137 40.664 40.800 0.002 0.000 0.961 6 D HN 0.412 nan 8.370 nan 0.000 0.470 7 L N 0.083 121.309 121.223 0.006 0.000 2.068 7 L HA -0.065 4.275 4.340 -0.001 0.000 0.204 7 L C 2.458 179.336 176.870 0.013 0.000 1.076 7 L CA 0.402 55.247 54.840 0.009 0.000 0.753 7 L CB -0.245 41.819 42.059 0.008 0.000 0.910 7 L HN -0.110 nan 8.230 nan 0.000 0.439 8 V N 0.096 120.018 119.914 0.012 0.000 2.594 8 V HA -0.188 3.931 4.120 -0.001 0.000 0.253 8 V C 1.393 177.500 176.094 0.023 0.000 1.069 8 V CA 1.368 63.679 62.300 0.019 0.000 1.082 8 V CB -0.576 31.257 31.823 0.016 0.000 0.680 8 V HN 0.489 nan 8.190 nan 0.000 0.469 9 N N -0.307 118.402 118.700 0.015 0.000 2.235 9 N HA 0.228 4.967 4.740 -0.001 0.000 0.209 9 N C 0.318 175.835 175.510 0.012 0.000 1.122 9 N CA -0.048 53.009 53.050 0.011 0.000 0.845 9 N CB 0.253 38.741 38.487 0.001 0.000 1.004 9 N HN 0.373 nan 8.380 nan 0.000 0.499 10 L N 1.620 122.852 121.223 0.015 0.000 2.640 10 L HA -0.084 4.256 4.340 -0.001 0.000 0.280 10 L C 0.735 177.616 176.870 0.018 0.000 1.229 10 L CA 0.227 55.076 54.840 0.015 0.000 0.919 10 L CB 0.145 42.214 42.059 0.017 0.000 1.168 10 L HN 0.028 nan 8.230 nan 0.000 0.496 11 N N 3.782 122.491 118.700 0.016 0.000 2.401 11 N HA 0.117 4.857 4.740 -0.001 0.000 0.255 11 N C 0.690 176.212 175.510 0.020 0.000 1.110 11 N CA 0.032 53.094 53.050 0.019 0.000 0.949 11 N CB 0.940 39.437 38.487 0.016 0.000 1.110 11 N HN 0.526 nan 8.380 nan 0.000 0.490 12 L N 1.825 123.062 121.223 0.024 0.000 2.179 12 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 12 L C 1.896 178.777 176.870 0.019 0.000 1.096 12 L CA 0.429 55.283 54.840 0.023 0.000 0.779 12 L CB -0.268 41.807 42.059 0.028 0.000 0.922 12 L HN 0.500 nan 8.230 nan 0.000 0.443 13 S N 0.258 115.970 115.700 0.020 0.000 2.413 13 S HA -0.239 4.230 4.470 -0.001 0.000 0.237 13 S C 1.234 175.841 174.600 0.012 0.000 1.044 13 S CA 1.739 59.949 58.200 0.016 0.000 1.024 13 S CB -0.408 62.803 63.200 0.017 0.000 0.829 13 S HN 0.485 nan 8.310 nan 0.000 0.475 14 D N 0.238 120.645 120.400 0.011 0.000 2.371 14 D HA 0.041 4.681 4.640 -0.001 0.000 0.221 14 D C 1.424 177.729 176.300 0.008 0.000 0.986 14 D CA 0.953 54.959 54.000 0.009 0.000 0.899 14 D CB -0.097 40.708 40.800 0.008 0.000 0.902 14 D HN 0.479 nan 8.370 nan 0.000 0.530 15 T N -2.106 112.453 114.554 0.009 0.000 3.168 15 T HA 0.098 4.448 4.350 -0.001 0.000 0.261 15 T C 0.826 175.530 174.700 0.007 0.000 0.931 15 T CA 0.185 62.290 62.100 0.008 0.000 0.949 15 T CB 1.014 69.887 68.868 0.009 0.000 1.229 15 T HN 0.221 nan 8.240 nan 0.000 0.504 16 T N -0.414 114.146 114.554 0.009 0.000 2.841 16 T HA 0.522 4.872 4.350 -0.001 0.000 0.296 16 T C -0.093 174.611 174.700 0.008 0.000 1.166 16 T CA -0.742 61.363 62.100 0.007 0.000 1.007 16 T CB 2.426 71.298 68.868 0.007 0.000 1.253 16 T HN -0.071 nan 8.240 nan 0.000 0.511 17 E N -0.069 120.134 120.200 0.005 0.000 2.442 17 E HA 0.082 4.431 4.350 -0.001 0.000 0.195 17 E C 0.275 176.878 176.600 0.005 0.000 1.030 17 E CA 0.134 56.536 56.400 0.004 0.000 0.869 17 E CB 0.204 29.904 29.700 -0.000 0.000 0.857 17 E HN 0.442 nan 8.360 nan 0.000 0.505 18 K N 0.845 121.249 120.400 0.006 0.000 2.440 18 K HA 0.112 4.432 4.320 -0.001 0.000 0.270 18 K C -0.375 176.234 176.600 0.014 0.000 0.980 18 K CA 0.221 56.512 56.287 0.006 0.000 0.953 18 K CB 0.561 33.065 32.500 0.006 0.000 0.925 18 K HN -0.134 nan 8.250 nan 0.000 0.497 19 I N 2.070 122.650 120.570 0.015 0.000 2.689 19 I HA 0.353 4.523 4.170 -0.001 0.000 0.299 19 I C -0.695 175.445 176.117 0.038 0.000 1.059 19 I CA -0.568 60.748 61.300 0.027 0.000 1.055 19 I CB 1.890 39.902 38.000 0.021 0.000 1.243 19 I HN 0.427 nan 8.210 nan 0.000 0.425 20 I N 4.763 125.369 120.570 0.060 0.000 2.362 20 I HA 0.647 4.817 4.170 -0.001 0.000 0.289 20 I C -0.298 175.886 176.117 0.112 0.000 0.994 20 I CA -0.669 60.681 61.300 0.083 0.000 1.158 20 I CB 1.583 39.640 38.000 0.095 0.000 1.315 20 I HN 0.596 nan 8.210 nan 0.000 0.451 21 A N 5.001 127.904 122.820 0.139 0.000 2.303 21 A HA 0.600 4.920 4.320 -0.001 0.000 0.320 21 A C -0.535 177.244 177.584 0.325 0.000 1.192 21 A CA -0.481 51.673 52.037 0.196 0.000 0.821 21 A CB 1.127 20.251 19.000 0.206 0.000 1.188 21 A HN 0.694 nan 8.150 nan 0.000 0.492 22 E N 1.949 122.321 120.200 0.288 0.000 2.063 22 E HA 0.452 4.802 4.350 -0.001 0.000 0.265 22 E C -1.715 175.091 176.600 0.343 0.000 0.919 22 E CA -0.200 56.395 56.400 0.325 0.000 0.756 22 E CB 0.137 29.970 29.700 0.222 0.000 1.120 22 E HN 0.489 nan 8.360 nan 0.000 0.414 23 Y N 4.126 124.603 120.300 0.295 0.000 2.393 23 Y HA 0.288 4.837 4.550 -0.001 0.000 0.338 23 Y C 0.258 176.319 175.900 0.270 0.000 1.029 23 Y CA -0.386 57.911 58.100 0.327 0.000 1.239 23 Y CB 0.496 39.272 38.460 0.527 0.000 1.170 23 Y HN 0.446 nan 8.280 nan 0.000 0.515 24 I N 4.418 125.119 120.570 0.217 0.000 2.412 24 I HA 0.384 4.553 4.170 -0.001 0.000 0.296 24 I C -0.629 175.616 176.117 0.213 0.000 0.987 24 I CA -0.683 60.616 61.300 -0.001 0.000 1.180 24 I CB 1.129 38.939 38.000 -0.315 0.000 1.340 24 I HN 0.741 nan 8.210 nan 0.000 0.455 25 W N 5.466 126.691 121.300 -0.124 0.000 3.039 25 W HA 0.801 5.461 4.660 -0.001 0.000 0.354 25 W C -2.094 174.286 176.519 -0.232 0.000 1.206 25 W CA -1.012 56.238 57.345 -0.158 0.000 1.134 25 W CB 0.460 29.832 29.460 -0.147 0.000 1.493 25 W HN 0.068 nan 8.180 nan 0.000 0.591 26 I N 2.442 122.985 120.570 -0.044 0.000 2.377 26 I HA 0.593 4.762 4.170 -0.001 0.000 0.293 26 I C 0.859 176.951 176.117 -0.041 0.000 0.987 26 I CA -0.672 60.476 61.300 -0.254 0.000 1.185 26 I CB 1.302 39.021 38.000 -0.467 0.000 1.341 26 I HN 0.741 nan 8.210 nan 0.000 0.455 27 G N 2.947 111.679 108.800 -0.113 0.000 2.510 27 G HA2 0.341 4.301 3.960 -0.001 0.000 0.280 27 G HA3 0.341 4.301 3.960 -0.001 0.000 0.280 27 G C 1.050 175.971 174.900 0.036 0.000 1.386 27 G CA -0.043 45.062 45.100 0.008 0.000 1.047 27 G HN 0.782 nan 8.290 nan 0.000 0.527 28 G N -0.612 108.224 108.800 0.060 0.000 2.462 28 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.220 28 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.220 28 G C 1.915 176.833 174.900 0.030 0.000 1.121 28 G CA 1.892 47.022 45.100 0.050 0.000 0.758 28 G HN 1.031 nan 8.290 nan 0.000 0.559 29 S N -0.746 114.968 115.700 0.023 0.000 2.558 29 S HA 0.354 4.824 4.470 -0.001 0.000 0.217 29 S C 1.962 176.584 174.600 0.037 0.000 0.975 29 S CA 0.957 59.174 58.200 0.029 0.000 0.912 29 S CB -0.069 63.149 63.200 0.030 0.000 0.776 29 S HN 1.520 nan 8.310 nan 0.000 0.526 30 G N 0.798 109.611 108.800 0.023 0.000 2.189 30 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.267 30 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.267 30 G C 0.586 175.540 174.900 0.090 0.000 0.975 30 G CA 0.731 45.852 45.100 0.035 0.000 0.644 30 G HN 0.490 nan 8.290 nan 0.000 0.537 31 M N 0.912 120.562 119.600 0.083 0.000 2.268 31 M HA 0.216 4.695 4.480 -0.001 0.000 0.355 31 M C -0.190 176.179 176.300 0.115 0.000 0.938 31 M CA 0.302 55.697 55.300 0.158 0.000 1.025 31 M CB 0.482 33.161 32.600 0.132 0.000 1.773 31 M HN 0.438 nan 8.290 nan 0.000 0.613 32 D N 1.593 122.004 120.400 0.018 0.000 2.349 32 D HA 0.351 4.990 4.640 -0.001 0.000 0.232 32 D C -0.404 175.822 176.300 -0.122 0.000 1.071 32 D CA -0.266 53.721 54.000 -0.022 0.000 0.832 32 D CB 1.620 42.396 40.800 -0.040 0.000 1.086 32 D HN 0.142 nan 8.370 nan 0.000 0.504 33 L N 2.119 123.295 121.223 -0.079 0.000 2.397 33 L HA 0.340 4.680 4.340 -0.001 0.000 0.271 33 L C 0.872 177.553 176.870 -0.316 0.000 1.148 33 L CA -0.313 54.430 54.840 -0.162 0.000 0.825 33 L CB 0.569 42.668 42.059 0.066 0.000 1.117 33 L HN 0.187 nan 8.230 nan 0.000 0.456 34 R N 1.764 121.860 120.500 -0.674 0.000 2.744 34 R HA 0.685 5.025 4.340 -0.001 0.000 0.279 34 R C -1.123 174.497 176.300 -1.132 0.000 0.977 34 R CA -0.741 54.763 56.100 -0.994 0.000 0.906 34 R CB 2.148 31.510 30.300 -1.563 0.000 1.197 34 R HN 0.730 nan 8.270 nan 0.000 0.463 35 S N 0.336 115.625 115.700 -0.685 0.000 2.537 35 S HA 0.679 5.149 4.470 -0.001 0.000 0.270 35 S C -1.050 173.545 174.600 -0.009 0.000 1.142 35 S CA -0.992 57.048 58.200 -0.266 0.000 0.870 35 S CB 2.553 65.756 63.200 0.005 0.000 1.112 35 S HN 0.656 nan 8.310 nan 0.000 0.466 36 K N 0.462 121.014 120.400 0.253 0.000 2.466 36 K HA 0.918 5.238 4.320 -0.001 0.000 0.260 36 K C -1.066 175.782 176.600 0.414 0.000 1.011 36 K CA -1.203 55.241 56.287 0.262 0.000 0.871 36 K CB 1.889 34.493 32.500 0.173 0.000 1.404 36 K HN 0.935 nan 8.250 nan 0.000 0.450 37 A N 1.191 124.239 122.820 0.381 0.000 2.374 37 A HA 0.762 5.082 4.320 -0.001 0.000 0.317 37 A C -1.045 176.745 177.584 0.342 0.000 1.094 37 A CA -1.023 51.238 52.037 0.374 0.000 0.765 37 A CB 1.149 20.294 19.000 0.242 0.000 1.268 37 A HN 0.890 nan 8.150 nan 0.000 0.438 38 R N 0.143 120.733 120.500 0.150 0.000 2.808 38 R HA 0.744 5.083 4.340 -0.001 0.000 0.272 38 R C -1.318 174.958 176.300 -0.040 0.000 0.995 38 R CA -0.527 55.528 56.100 -0.076 0.000 0.917 38 R CB 1.266 31.178 30.300 -0.647 0.000 1.217 38 R HN 0.458 nan 8.270 nan 0.000 0.471 39 T N 2.740 117.261 114.554 -0.055 0.000 2.845 39 T HA 0.432 4.782 4.350 -0.001 0.000 0.288 39 T C 0.047 174.709 174.700 -0.064 0.000 0.980 39 T CA -0.548 61.534 62.100 -0.030 0.000 1.071 39 T CB 0.683 69.542 68.868 -0.014 0.000 0.941 39 T HN 0.293 nan 8.240 nan 0.000 0.487 40 L N 3.864 125.066 121.223 -0.035 0.000 2.341 40 L HA 0.392 4.732 4.340 -0.001 0.000 0.267 40 L C -1.736 175.119 176.870 -0.025 0.000 1.009 40 L CA -2.664 52.152 54.840 -0.041 0.000 0.819 40 L CB 2.343 44.387 42.059 -0.025 0.000 1.323 40 L HN 0.356 nan 8.230 nan 0.000 0.425 41 P HA 0.033 nan 4.420 nan 0.000 0.222 41 P C 0.277 177.570 177.300 -0.013 0.000 1.153 41 P CA 0.450 63.539 63.100 -0.020 0.000 0.798 41 P CB 0.410 32.096 31.700 -0.023 0.000 0.796 42 G N -1.558 107.235 108.800 -0.013 0.000 2.649 42 G HA2 0.495 4.455 3.960 -0.001 0.000 0.290 42 G HA3 0.495 4.455 3.960 -0.001 0.000 0.290 42 G C -3.284 171.611 174.900 -0.009 0.000 1.426 42 G CA -1.276 43.818 45.100 -0.009 0.000 0.794 42 G HN -0.333 nan 8.290 nan 0.000 0.483 43 P HA 0.372 nan 4.420 nan 0.000 0.267 43 P C -0.584 176.705 177.300 -0.018 0.000 1.200 43 P CA -0.167 62.927 63.100 -0.010 0.000 0.772 43 P CB 1.127 32.820 31.700 -0.012 0.000 0.855 44 V N 1.950 121.851 119.914 -0.023 0.000 2.760 44 V HA 0.317 4.437 4.120 -0.001 0.000 0.309 44 V C 0.688 176.755 176.094 -0.045 0.000 1.077 44 V CA -0.340 61.941 62.300 -0.032 0.000 0.910 44 V CB 2.050 33.854 31.823 -0.031 0.000 1.008 44 V HN 0.642 nan 8.190 nan 0.000 0.424 45 T N -0.721 113.803 114.554 -0.051 0.000 2.975 45 T HA 0.173 4.522 4.350 -0.001 0.000 0.257 45 T C 0.065 174.719 174.700 -0.076 0.000 1.003 45 T CA 0.021 62.081 62.100 -0.066 0.000 0.932 45 T CB 0.254 69.086 68.868 -0.061 0.000 1.087 45 T HN 0.636 nan 8.240 nan 0.000 0.512 46 D N 1.730 122.092 120.400 -0.064 0.000 2.344 46 D HA 0.399 5.039 4.640 -0.001 0.000 0.239 46 D C -1.895 174.367 176.300 -0.063 0.000 1.064 46 D CA -2.493 51.469 54.000 -0.063 0.000 0.829 46 D CB 2.104 42.875 40.800 -0.048 0.000 1.129 46 D HN -0.240 nan 8.370 nan 0.000 0.506 47 P HA -0.200 nan 4.420 nan 0.000 0.216 47 P C 0.971 178.245 177.300 -0.044 0.000 1.154 47 P CA 1.284 64.346 63.100 -0.063 0.000 0.865 47 P CB 0.043 31.710 31.700 -0.055 0.000 0.789 48 S N -1.495 114.180 115.700 -0.041 0.000 2.561 48 S HA 0.013 4.483 4.470 -0.001 0.000 0.225 48 S C 1.423 175.997 174.600 -0.043 0.000 0.977 48 S CA 0.594 58.768 58.200 -0.044 0.000 0.926 48 S CB -0.647 62.528 63.200 -0.042 0.000 0.769 48 S HN 0.238 nan 8.310 nan 0.000 0.533 49 K N 0.487 120.864 120.400 -0.039 0.000 2.374 49 K HA 0.338 4.658 4.320 -0.001 0.000 0.196 49 K C -0.204 176.379 176.600 -0.028 0.000 1.023 49 K CA -0.060 56.206 56.287 -0.035 0.000 1.103 49 K CB 0.103 32.583 32.500 -0.034 0.000 0.848 49 K HN 0.370 nan 8.250 nan 0.000 0.528 50 L N 3.392 124.602 121.223 -0.022 0.000 2.312 50 L HA 0.262 4.602 4.340 -0.001 0.000 0.281 50 L C -2.001 174.887 176.870 0.031 0.000 1.070 50 L CA -2.189 52.654 54.840 0.006 0.000 0.805 50 L CB 0.633 42.690 42.059 -0.003 0.000 1.174 50 L HN -0.065 nan 8.230 nan 0.000 0.434 51 P HA 0.127 nan 4.420 nan 0.000 0.272 51 P C -0.913 176.463 177.300 0.126 0.000 1.223 51 P CA -0.373 62.744 63.100 0.028 0.000 0.784 51 P CB 0.821 32.497 31.700 -0.039 0.000 0.923 52 K N 0.712 121.175 120.400 0.105 0.000 2.149 52 K HA 0.352 4.671 4.320 -0.001 0.000 0.245 52 K C -0.318 176.451 176.600 0.282 0.000 1.024 52 K CA 0.080 56.494 56.287 0.212 0.000 0.899 52 K CB 0.402 32.969 32.500 0.112 0.000 1.038 52 K HN 0.473 nan 8.250 nan 0.000 0.496 53 W N 0.516 121.868 121.300 0.087 0.000 2.961 53 W HA 0.288 4.948 4.660 -0.001 0.000 0.368 53 W C -1.506 174.986 176.519 -0.046 0.000 1.213 53 W CA -0.710 56.605 57.345 -0.049 0.000 1.173 53 W CB 0.965 30.262 29.460 -0.271 0.000 1.487 53 W HN 0.782 nan 8.180 nan 0.000 0.585 54 N N 0.939 119.533 118.700 -0.177 0.000 2.647 54 N HA 0.594 5.334 4.740 -0.001 0.000 0.266 54 N C -1.691 173.468 175.510 -0.586 0.000 1.373 54 N CA -0.398 52.440 53.050 -0.355 0.000 0.807 54 N CB 3.080 41.424 38.487 -0.238 0.000 1.513 54 N HN 0.430 nan 8.380 nan 0.000 0.505 55 Y N -2.439 117.525 120.300 -0.560 0.000 2.689 55 Y HA 0.444 4.994 4.550 -0.001 0.000 0.333 55 Y C -1.351 174.368 175.900 -0.302 0.000 1.190 55 Y CA -1.179 56.608 58.100 -0.523 0.000 1.063 55 Y CB 0.606 38.625 38.460 -0.735 0.000 1.294 55 Y HN 0.404 nan 8.280 nan 0.000 0.466 56 D N 0.940 121.374 120.400 0.055 0.000 2.470 56 D HA 0.192 4.832 4.640 -0.001 0.000 0.226 56 D C 1.231 177.612 176.300 0.134 0.000 1.196 56 D CA 0.631 54.639 54.000 0.015 0.000 0.979 56 D CB 0.781 41.607 40.800 0.044 0.000 1.059 56 D HN 0.932 nan 8.370 nan 0.000 0.515 57 G N 2.200 110.936 108.800 -0.107 0.000 2.479 57 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.220 57 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.220 57 G C 1.511 176.452 174.900 0.068 0.000 1.115 57 G CA 1.016 46.133 45.100 0.029 0.000 0.757 57 G HN 0.544 nan 8.290 nan 0.000 0.560 58 S N 0.027 115.738 115.700 0.018 0.000 2.442 58 S HA -0.008 4.462 4.470 -0.001 0.000 0.236 58 S C 2.069 176.699 174.600 0.049 0.000 1.007 58 S CA 1.642 59.854 58.200 0.021 0.000 0.965 58 S CB -0.178 63.020 63.200 -0.002 0.000 0.773 58 S HN 0.136 nan 8.310 nan 0.000 0.504 59 S N 0.812 116.562 115.700 0.084 0.000 2.556 59 S HA 0.158 4.628 4.470 -0.001 0.000 0.216 59 S C 1.148 175.809 174.600 0.101 0.000 0.970 59 S CA 0.482 58.731 58.200 0.082 0.000 0.912 59 S CB 0.444 63.690 63.200 0.077 0.000 0.790 59 S HN 0.901 nan 8.310 nan 0.000 0.504 60 T N -2.222 112.419 114.554 0.145 0.000 3.170 60 T HA 0.439 4.788 4.350 -0.001 0.000 0.288 60 T C 1.097 175.864 174.700 0.112 0.000 0.992 60 T CA 0.309 62.495 62.100 0.144 0.000 0.909 60 T CB 0.400 69.421 68.868 0.255 0.000 1.133 60 T HN 0.326 nan 8.240 nan 0.000 0.530 61 G N 1.729 110.579 108.800 0.084 0.000 2.273 61 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.280 61 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.280 61 G C 0.287 175.219 174.900 0.053 0.000 1.047 61 G CA 0.584 45.717 45.100 0.055 0.000 0.869 61 G HN 0.602 nan 8.290 nan 0.000 0.502 62 Q N -1.410 118.428 119.800 0.063 0.000 2.179 62 Q HA 0.596 4.935 4.340 -0.001 0.000 0.244 62 Q C 0.808 176.800 176.000 -0.013 0.000 0.808 62 Q CA 0.705 56.532 55.803 0.039 0.000 0.955 62 Q CB 1.262 30.059 28.738 0.097 0.000 1.141 62 Q HN 1.147 nan 8.270 nan 0.000 0.485 63 A N 1.320 124.130 122.820 -0.017 0.000 2.606 63 A HA 0.670 4.990 4.320 -0.001 0.000 0.293 63 A C -2.843 174.723 177.584 -0.029 0.000 1.082 63 A CA -1.292 50.718 52.037 -0.045 0.000 0.685 63 A CB 1.085 20.029 19.000 -0.093 0.000 1.284 63 A HN -0.148 nan 8.150 nan 0.000 0.408 64 P HA 0.281 nan 4.420 nan 0.000 0.276 64 P C 1.027 178.311 177.300 -0.028 0.000 1.252 64 P CA 0.352 63.437 63.100 -0.024 0.000 0.802 64 P CB 0.872 32.557 31.700 -0.024 0.000 1.035 65 G N 1.459 110.248 108.800 -0.019 0.000 2.422 65 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 65 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 65 G C 0.899 175.784 174.900 -0.025 0.000 1.146 65 G CA 0.679 45.767 45.100 -0.019 0.000 0.769 65 G HN 0.526 nan 8.290 nan 0.000 0.547 66 E N -0.155 120.030 120.200 -0.024 0.000 2.371 66 E HA 0.108 4.458 4.350 -0.001 0.000 0.194 66 E C 0.481 177.062 176.600 -0.032 0.000 1.012 66 E CA 0.678 57.063 56.400 -0.025 0.000 0.860 66 E CB 0.289 29.977 29.700 -0.020 0.000 0.811 66 E HN 0.331 nan 8.360 nan 0.000 0.502 67 D N -0.334 120.042 120.400 -0.040 0.000 2.861 67 D HA 0.090 4.730 4.640 -0.001 0.000 0.357 67 D C 0.424 176.681 176.300 -0.072 0.000 1.250 67 D CA -0.020 53.949 54.000 -0.051 0.000 0.802 67 D CB 0.020 40.792 40.800 -0.046 0.000 1.141 67 D HN -0.019 nan 8.370 nan 0.000 0.489 68 S N -0.287 115.367 115.700 -0.076 0.000 2.489 68 S HA 0.040 4.509 4.470 -0.001 0.000 0.228 68 S C 0.744 175.245 174.600 -0.164 0.000 0.995 68 S CA 0.035 58.177 58.200 -0.097 0.000 0.934 68 S CB -0.104 63.052 63.200 -0.072 0.000 0.771 68 S HN 0.284 nan 8.310 nan 0.000 0.522 69 E N 1.171 121.270 120.200 -0.167 0.000 2.344 69 E HA 0.416 4.765 4.350 -0.001 0.000 0.270 69 E C -1.186 175.226 176.600 -0.314 0.000 1.021 69 E CA -0.257 56.001 56.400 -0.237 0.000 0.887 69 E CB 1.367 30.969 29.700 -0.163 0.000 0.997 69 E HN 0.145 nan 8.360 nan 0.000 0.429 70 V N 4.611 124.206 119.914 -0.533 0.000 2.789 70 V HA 0.344 4.463 4.120 -0.001 0.000 0.311 70 V C -0.285 175.479 176.094 -0.549 0.000 1.073 70 V CA -0.929 61.020 62.300 -0.585 0.000 0.921 70 V CB 1.861 33.168 31.823 -0.860 0.000 1.009 70 V HN 0.528 nan 8.190 nan 0.000 0.426 71 I N 4.412 124.817 120.570 -0.274 0.000 2.437 71 I HA 0.494 4.664 4.170 -0.001 0.000 0.298 71 I C -0.378 175.761 176.117 0.036 0.000 0.984 71 I CA -0.510 60.749 61.300 -0.068 0.000 1.214 71 I CB 1.589 39.648 38.000 0.099 0.000 1.365 71 I HN 0.397 nan 8.210 nan 0.000 0.469 72 L N 5.903 127.236 121.223 0.182 0.000 2.305 72 L HA 0.376 4.715 4.340 -0.001 0.000 0.284 72 L C -1.063 176.146 176.870 0.565 0.000 1.013 72 L CA -0.725 54.301 54.840 0.309 0.000 0.819 72 L CB 0.993 43.240 42.059 0.314 0.000 1.227 72 L HN 0.313 nan 8.230 nan 0.000 0.417 73 Y N 3.393 123.858 120.300 0.276 0.000 2.353 73 Y HA 0.381 4.931 4.550 -0.001 0.000 0.340 73 Y C -2.122 173.888 175.900 0.184 0.000 0.972 73 Y CA -3.697 54.535 58.100 0.221 0.000 1.157 73 Y CB 0.902 39.507 38.460 0.240 0.000 1.157 73 Y HN 0.355 nan 8.280 nan 0.000 0.495 74 P HA 0.076 nan 4.420 nan 0.000 0.267 74 P C 0.164 177.530 177.300 0.111 0.000 1.205 74 P CA 0.217 63.378 63.100 0.101 0.000 0.765 74 P CB 0.978 32.678 31.700 0.001 0.000 0.828 75 Q N 1.346 121.204 119.800 0.096 0.000 2.404 75 Q HA 0.365 4.705 4.340 -0.001 0.000 0.262 75 Q C 0.200 176.221 176.000 0.035 0.000 0.846 75 Q CA 0.431 56.293 55.803 0.097 0.000 0.978 75 Q CB 0.939 29.770 28.738 0.155 0.000 1.156 75 Q HN 0.502 nan 8.270 nan 0.000 0.548 76 A N 0.781 123.606 122.820 0.009 0.000 2.520 76 A HA 0.709 5.029 4.320 -0.001 0.000 0.298 76 A C -1.151 176.285 177.584 -0.247 0.000 1.051 76 A CA -0.526 51.432 52.037 -0.131 0.000 0.690 76 A CB 1.232 20.199 19.000 -0.056 0.000 1.281 76 A HN 0.121 nan 8.150 nan 0.000 0.402 77 I N 1.515 121.805 120.570 -0.468 0.000 2.412 77 I HA 0.626 4.796 4.170 -0.001 0.000 0.296 77 I C -1.178 174.479 176.117 -0.768 0.000 0.987 77 I CA -0.381 60.685 61.300 -0.390 0.000 1.180 77 I CB 1.512 39.371 38.000 -0.235 0.000 1.340 77 I HN 0.623 nan 8.210 nan 0.000 0.455 78 F N 3.407 123.339 119.950 -0.030 0.000 2.613 78 F HA 0.441 4.967 4.527 -0.001 0.000 0.310 78 F C -0.193 175.593 175.800 -0.022 0.000 1.085 78 F CA -1.068 56.913 58.000 -0.032 0.000 0.945 78 F CB 1.358 40.350 39.000 -0.014 0.000 1.298 78 F HN 0.174 nan 8.300 nan 0.000 0.455 79 K N 0.873 121.358 120.400 0.143 0.000 2.350 79 K HA 0.117 4.437 4.320 -0.001 0.000 0.279 79 K C -0.719 176.007 176.600 0.211 0.000 1.027 79 K CA -0.399 55.939 56.287 0.084 0.000 0.969 79 K CB 0.402 32.805 32.500 -0.161 0.000 0.954 79 K HN 0.434 nan 8.250 nan 0.000 0.474 80 D N 4.206 124.743 120.400 0.228 0.000 2.325 80 D HA 0.052 4.692 4.640 -0.001 0.000 0.251 80 D C -1.623 174.777 176.300 0.166 0.000 1.196 80 D CA -2.331 51.799 54.000 0.217 0.000 0.866 80 D CB 1.174 42.111 40.800 0.230 0.000 1.101 80 D HN 0.242 nan 8.370 nan 0.000 0.476 81 P HA -0.032 nan 4.420 nan 0.000 0.231 81 P C 1.177 178.154 177.300 -0.538 0.000 1.168 81 P CA 0.488 63.313 63.100 -0.458 0.000 0.779 81 P CB 0.114 31.454 31.700 -0.600 0.000 0.844 82 F N 0.908 120.842 119.950 -0.027 0.000 2.094 82 F HA 0.110 4.637 4.527 -0.000 0.000 0.291 82 F C 2.769 178.557 175.800 -0.020 0.000 1.109 82 F CA 0.890 58.871 58.000 -0.032 0.000 1.221 82 F CB -0.916 38.088 39.000 0.006 0.000 1.014 82 F HN -0.306 nan 8.300 nan 0.000 0.473 83 R N 0.125 120.754 120.500 0.215 0.000 2.189 83 R HA 0.068 4.408 4.340 -0.001 0.000 0.218 83 R C 0.682 177.033 176.300 0.085 0.000 1.074 83 R CA 0.250 56.431 56.100 0.135 0.000 0.991 83 R CB -0.167 30.222 30.300 0.147 0.000 0.883 83 R HN 0.216 nan 8.270 nan 0.000 0.457 84 R N -1.855 118.688 120.500 0.071 0.000 3.819 84 R HA -0.288 4.051 4.340 -0.001 0.000 0.488 84 R C 0.964 177.346 176.300 0.137 0.000 0.241 84 R CA 0.934 57.084 56.100 0.083 0.000 1.530 84 R CB -1.491 28.786 30.300 -0.039 0.000 1.019 84 R HN 0.457 nan 8.270 nan 0.000 0.557 85 G N -0.328 108.551 108.800 0.133 0.000 2.672 85 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.324 85 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.324 85 G C 0.278 175.237 174.900 0.100 0.000 1.286 85 G CA 0.841 46.002 45.100 0.102 0.000 1.004 85 G HN 0.662 nan 8.290 nan 0.000 0.548 86 N N 2.357 121.097 118.700 0.066 0.000 2.270 86 N HA 0.066 4.806 4.740 -0.001 0.000 0.198 86 N C 0.443 175.986 175.510 0.056 0.000 1.117 86 N CA 0.099 53.177 53.050 0.046 0.000 0.845 86 N CB -0.136 38.367 38.487 0.025 0.000 0.980 86 N HN 0.491 nan 8.380 nan 0.000 0.486 87 N N 1.458 120.209 118.700 0.084 0.000 2.482 87 N HA 0.216 4.956 4.740 -0.001 0.000 0.260 87 N C 0.336 175.911 175.510 0.109 0.000 1.236 87 N CA 0.126 53.232 53.050 0.095 0.000 0.938 87 N CB 1.506 40.059 38.487 0.110 0.000 1.128 87 N HN 0.182 nan 8.380 nan 0.000 0.448 88 I N -2.369 118.265 120.570 0.106 0.000 2.828 88 I HA 0.518 4.687 4.170 -0.001 0.000 0.302 88 I C -1.045 175.146 176.117 0.123 0.000 1.101 88 I CA -1.084 60.275 61.300 0.099 0.000 1.031 88 I CB 1.659 39.684 38.000 0.041 0.000 1.231 88 I HN 0.137 nan 8.210 nan 0.000 0.427 89 L N 4.653 125.962 121.223 0.144 0.000 2.322 89 L HA 0.707 5.046 4.340 -0.001 0.000 0.279 89 L C -0.739 176.192 176.870 0.102 0.000 1.036 89 L CA -1.104 53.815 54.840 0.132 0.000 0.807 89 L CB 1.948 44.107 42.059 0.167 0.000 1.226 89 L HN 0.408 nan 8.230 nan 0.000 0.433 90 V N 3.476 123.394 119.914 0.007 0.000 2.447 90 V HA 0.304 4.424 4.120 -0.001 0.000 0.292 90 V C -0.060 176.027 176.094 -0.012 0.000 1.021 90 V CA -0.415 61.831 62.300 -0.089 0.000 0.850 90 V CB 1.601 33.167 31.823 -0.429 0.000 1.005 90 V HN 0.682 nan 8.190 nan 0.000 0.426 91 M N 4.956 124.620 119.600 0.107 0.000 2.235 91 M HA 0.547 5.026 4.480 -0.001 0.000 0.351 91 M C -0.452 175.934 176.300 0.144 0.000 1.178 91 M CA 0.462 55.854 55.300 0.152 0.000 1.143 91 M CB 0.633 33.401 32.600 0.280 0.000 1.530 91 M HN 0.724 nan 8.290 nan 0.000 0.461 92 C N 2.216 121.621 119.300 0.174 0.000 3.108 92 C HA 0.763 5.223 4.460 -0.001 0.000 0.321 92 C C -0.774 174.319 174.990 0.173 0.000 1.357 92 C CA -0.681 58.463 59.018 0.210 0.000 1.562 92 C CB 2.408 30.323 27.740 0.291 0.000 2.003 92 C HN 0.821 nan 8.230 nan 0.000 0.460 93 D N -0.343 120.159 120.400 0.171 0.000 2.738 93 D HA 0.564 5.204 4.640 -0.001 0.000 0.237 93 D C -1.378 174.847 176.300 -0.126 0.000 1.123 93 D CA -0.060 53.961 54.000 0.034 0.000 0.856 93 D CB 1.740 42.669 40.800 0.217 0.000 1.552 93 D HN 0.612 nan 8.370 nan 0.000 0.480 94 C N 2.914 121.950 119.300 -0.441 0.000 2.351 94 C HA 0.685 5.144 4.460 -0.001 0.000 0.326 94 C C -0.824 173.627 174.990 -0.899 0.000 1.272 94 C CA -0.544 58.191 59.018 -0.471 0.000 1.650 94 C CB -0.530 27.082 27.740 -0.214 0.000 2.257 94 C HN 0.478 nan 8.230 nan 0.000 0.505 95 Y N 0.176 120.260 120.300 -0.360 0.000 2.588 95 Y HA 0.517 5.067 4.550 -0.001 0.000 0.343 95 Y C 0.810 176.554 175.900 -0.260 0.000 1.065 95 Y CA -0.722 57.152 58.100 -0.378 0.000 1.038 95 Y CB 1.398 39.496 38.460 -0.603 0.000 1.297 95 Y HN 0.691 nan 8.280 nan 0.000 0.467 96 T N -1.653 112.875 114.554 -0.044 0.000 2.766 96 T HA 0.164 4.514 4.350 -0.001 0.000 0.295 96 T C -2.071 172.615 174.700 -0.023 0.000 1.024 96 T CA -1.426 60.638 62.100 -0.060 0.000 1.018 96 T CB 0.957 69.790 68.868 -0.058 0.000 1.002 96 T HN 0.383 nan 8.240 nan 0.000 0.532 97 P HA 0.148 nan 4.420 nan 0.000 0.223 97 P C 1.105 178.405 177.300 0.001 0.000 1.151 97 P CA 0.679 63.771 63.100 -0.015 0.000 0.787 97 P CB -0.263 31.417 31.700 -0.033 0.000 0.788 98 A N -0.455 122.359 122.820 -0.009 0.000 2.235 98 A HA 0.410 4.730 4.320 -0.001 0.000 0.208 98 A C 1.657 179.241 177.584 0.000 0.000 1.172 98 A CA 0.702 52.736 52.037 -0.006 0.000 0.786 98 A CB -1.423 17.568 19.000 -0.015 0.000 0.804 98 A HN 0.243 nan 8.150 nan 0.000 0.479 99 G N -0.577 108.231 108.800 0.012 0.000 2.143 99 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.248 99 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.248 99 G C -0.247 174.648 174.900 -0.008 0.000 0.991 99 G CA 0.239 45.337 45.100 -0.002 0.000 0.689 99 G HN 0.511 nan 8.290 nan 0.000 0.522 100 E N 1.229 121.431 120.200 0.003 0.000 2.259 100 E HA 0.332 4.682 4.350 -0.001 0.000 0.281 100 E C -2.240 174.336 176.600 -0.040 0.000 1.027 100 E CA -1.852 54.522 56.400 -0.043 0.000 0.838 100 E CB 1.550 31.212 29.700 -0.063 0.000 1.066 100 E HN 0.273 nan 8.360 nan 0.000 0.401 101 P HA 0.127 nan 4.420 nan 0.000 0.276 101 P C 0.244 177.345 177.300 -0.333 0.000 1.235 101 P CA -0.245 62.558 63.100 -0.495 0.000 0.772 101 P CB 0.390 31.665 31.700 -0.709 0.000 0.871 102 I N 1.794 122.164 120.570 -0.334 0.000 2.882 102 I HA 0.229 4.399 4.170 -0.001 0.000 0.286 102 I C -1.493 174.533 176.117 -0.152 0.000 1.139 102 I CA -2.220 58.961 61.300 -0.199 0.000 1.379 102 I CB -0.479 37.421 38.000 -0.168 0.000 1.410 102 I HN 0.109 nan 8.210 nan 0.000 0.594 103 P HA -0.139 nan 4.420 nan 0.000 0.219 103 P C 1.078 178.352 177.300 -0.043 0.000 1.146 103 P CA 1.604 64.671 63.100 -0.055 0.000 0.808 103 P CB -0.173 31.508 31.700 -0.033 0.000 0.779 104 T N -5.362 109.162 114.554 -0.050 0.000 3.107 104 T HA 0.025 4.375 4.350 -0.001 0.000 0.249 104 T C 0.621 175.292 174.700 -0.048 0.000 1.096 104 T CA -0.335 61.748 62.100 -0.028 0.000 1.012 104 T CB -1.007 67.855 68.868 -0.010 0.000 0.977 104 T HN 0.107 nan 8.240 nan 0.000 0.527 105 N N 1.618 120.255 118.700 -0.105 0.000 2.402 105 N HA 0.103 4.842 4.740 -0.001 0.000 0.252 105 N C 0.806 176.268 175.510 -0.080 0.000 1.118 105 N CA -0.496 52.464 53.050 -0.150 0.000 0.945 105 N CB 0.263 38.557 38.487 -0.322 0.000 1.147 105 N HN 0.012 nan 8.380 nan 0.000 0.495 106 K N 2.696 123.077 120.400 -0.032 0.000 2.358 106 K HA 0.011 4.331 4.320 -0.001 0.000 0.197 106 K C 1.374 177.910 176.600 -0.107 0.000 1.025 106 K CA -0.043 56.258 56.287 0.023 0.000 1.104 106 K CB 0.403 32.992 32.500 0.148 0.000 0.855 106 K HN 0.559 nan 8.250 nan 0.000 0.531 107 R N 0.106 120.389 120.500 -0.362 0.000 2.073 107 R HA -0.095 4.245 4.340 -0.001 0.000 0.229 107 R C 1.955 178.143 176.300 -0.185 0.000 1.120 107 R CA 1.011 56.717 56.100 -0.657 0.000 0.967 107 R CB -0.205 29.644 30.300 -0.752 0.000 0.862 107 R HN 0.129 nan 8.270 nan 0.000 0.436 108 Y N 1.032 121.229 120.300 -0.173 0.000 2.097 108 Y HA -0.291 4.258 4.550 -0.001 0.000 0.282 108 Y C 2.380 178.272 175.900 -0.014 0.000 1.152 108 Y CA 2.375 60.448 58.100 -0.045 0.000 1.136 108 Y CB -0.181 38.256 38.460 -0.039 0.000 0.975 108 Y HN 0.103 nan 8.280 nan 0.000 0.498 109 S N 0.387 116.125 115.700 0.064 0.000 2.359 109 S HA -0.298 4.172 4.470 -0.001 0.000 0.224 109 S C 2.190 176.748 174.600 -0.070 0.000 1.035 109 S CA 1.262 59.451 58.200 -0.018 0.000 1.018 109 S CB -0.924 62.302 63.200 0.043 0.000 0.876 109 S HN 0.640 nan 8.310 nan 0.000 0.448 110 A N 1.434 124.242 122.820 -0.019 0.000 1.969 110 A HA 0.217 4.536 4.320 -0.001 0.000 0.218 110 A C 2.345 180.002 177.584 0.122 0.000 1.169 110 A CA 1.532 53.597 52.037 0.047 0.000 0.635 110 A CB -0.980 18.140 19.000 0.201 0.000 0.810 110 A HN 0.517 nan 8.150 nan 0.000 0.445 111 A N -0.174 122.676 122.820 0.051 0.000 1.902 111 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 111 A C 2.139 179.731 177.584 0.014 0.000 1.181 111 A CA 1.689 53.775 52.037 0.082 0.000 0.623 111 A CB -0.409 18.587 19.000 -0.008 0.000 0.818 111 A HN 0.442 nan 8.150 nan 0.000 0.443 112 K N -0.435 119.882 120.400 -0.138 0.000 2.032 112 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 112 K C 1.882 178.438 176.600 -0.073 0.000 1.048 112 K CA 1.697 57.902 56.287 -0.136 0.000 0.927 112 K CB -0.433 31.945 32.500 -0.204 0.000 0.712 112 K HN 0.573 nan 8.250 nan 0.000 0.441 113 I N 0.026 120.520 120.570 -0.127 0.000 2.286 113 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 113 I C 1.766 177.774 176.117 -0.181 0.000 1.115 113 I CA 1.260 62.440 61.300 -0.201 0.000 1.392 113 I CB -0.214 37.576 38.000 -0.351 0.000 1.065 113 I HN 0.031 nan 8.210 nan 0.000 0.418 114 F N 0.125 120.118 119.950 0.072 0.000 2.710 114 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 114 F C 2.515 178.362 175.800 0.078 0.000 1.137 114 F CA 0.493 58.555 58.000 0.104 0.000 1.444 114 F CB -0.465 38.612 39.000 0.129 0.000 1.111 114 F HN -0.080 nan 8.300 nan 0.000 0.580 115 S N -1.018 114.790 115.700 0.180 0.000 2.404 115 S HA -0.079 4.391 4.470 -0.001 0.000 0.223 115 S C 1.047 175.697 174.600 0.083 0.000 1.040 115 S CA 0.360 58.628 58.200 0.114 0.000 0.957 115 S CB -0.374 62.864 63.200 0.063 0.000 0.826 115 S HN 0.276 nan 8.310 nan 0.000 0.491 116 S N 3.327 119.060 115.700 0.056 0.000 3.074 116 S HA -0.014 4.456 4.470 -0.001 0.000 0.359 116 S C -1.820 172.819 174.600 0.064 0.000 1.207 116 S CA -0.848 57.379 58.200 0.044 0.000 1.061 116 S CB 0.482 63.696 63.200 0.022 0.000 0.769 116 S HN 0.066 nan 8.310 nan 0.000 0.512 117 P HA -0.089 nan 4.420 nan 0.000 0.223 117 P C 1.389 178.727 177.300 0.063 0.000 1.151 117 P CA 0.855 63.991 63.100 0.060 0.000 0.787 117 P CB 0.015 31.742 31.700 0.045 0.000 0.788 118 E N -0.234 120.001 120.200 0.059 0.000 2.285 118 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 118 E C 1.668 178.317 176.600 0.081 0.000 0.997 118 E CA 0.863 57.299 56.400 0.060 0.000 0.845 118 E CB -1.150 28.580 29.700 0.050 0.000 0.782 118 E HN 0.100 nan 8.360 nan 0.000 0.491 119 V N 2.013 121.986 119.914 0.099 0.000 2.300 119 V HA -0.087 4.033 4.120 -0.001 0.000 0.241 119 V C 2.705 178.902 176.094 0.171 0.000 1.034 119 V CA 1.626 64.012 62.300 0.143 0.000 1.021 119 V CB -0.846 31.059 31.823 0.137 0.000 0.662 119 V HN 0.393 nan 8.190 nan 0.000 0.458 120 A N 0.305 123.223 122.820 0.165 0.000 1.927 120 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 120 A C 2.346 179.999 177.584 0.114 0.000 1.185 120 A CA 2.607 54.739 52.037 0.159 0.000 0.639 120 A CB -0.870 18.207 19.000 0.129 0.000 0.820 120 A HN 0.630 nan 8.150 nan 0.000 0.451 121 A N -1.201 121.669 122.820 0.084 0.000 1.969 121 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 121 A C 1.912 179.517 177.584 0.035 0.000 1.169 121 A CA 1.466 53.535 52.037 0.053 0.000 0.635 121 A CB -0.296 18.729 19.000 0.042 0.000 0.810 121 A HN 0.480 nan 8.150 nan 0.000 0.445 122 E N -0.471 119.758 120.200 0.049 0.000 2.358 122 E HA -0.060 4.290 4.350 -0.001 0.000 0.195 122 E C -0.093 176.497 176.600 -0.016 0.000 1.010 122 E CA 0.245 56.654 56.400 0.015 0.000 0.856 122 E CB -0.137 29.592 29.700 0.048 0.000 0.795 122 E HN 0.671 nan 8.360 nan 0.000 0.504 123 E N 1.204 121.437 120.200 0.056 0.000 2.369 123 E HA -0.156 4.194 4.350 -0.001 0.000 0.165 123 E C -2.404 174.222 176.600 0.043 0.000 1.622 123 E CA -0.273 56.174 56.400 0.078 0.000 0.660 123 E CB -0.288 29.428 29.700 0.027 0.000 1.085 123 E HN 0.081 nan 8.360 nan 0.000 0.346 124 P HA 0.157 nan 4.420 nan 0.000 0.274 124 P C -0.604 176.827 177.300 0.219 0.000 1.231 124 P CA -0.019 63.122 63.100 0.068 0.000 0.790 124 P CB 0.433 32.312 31.700 0.298 0.000 0.951 125 W N 1.880 122.965 121.300 -0.359 0.000 2.656 125 W HA 0.420 5.079 4.660 -0.001 0.000 0.327 125 W C -0.889 175.393 176.519 -0.394 0.000 1.041 125 W CA -0.026 57.168 57.345 -0.252 0.000 1.229 125 W CB 0.926 30.274 29.460 -0.186 0.000 1.397 125 W HN 0.291 nan 8.180 nan 0.000 0.479 126 Y N 1.209 121.612 120.300 0.173 0.000 2.391 126 Y HA 0.627 5.177 4.550 -0.001 0.000 0.341 126 Y C 0.700 176.576 175.900 -0.040 0.000 0.965 126 Y CA -1.322 56.837 58.100 0.098 0.000 1.067 126 Y CB 2.124 40.636 38.460 0.087 0.000 1.199 126 Y HN 0.485 nan 8.280 nan 0.000 0.450 127 G N 3.236 112.081 108.800 0.075 0.000 2.437 127 G HA2 0.549 4.509 3.960 -0.001 0.000 0.315 127 G HA3 0.549 4.509 3.960 -0.001 0.000 0.315 127 G C -1.443 173.454 174.900 -0.006 0.000 1.210 127 G CA -0.531 44.553 45.100 -0.027 0.000 0.943 127 G HN 0.607 nan 8.290 nan 0.000 0.471 128 I N -0.043 120.506 120.570 -0.036 0.000 2.441 128 I HA 0.598 4.768 4.170 -0.001 0.000 0.295 128 I C -0.444 175.587 176.117 -0.142 0.000 0.994 128 I CA -0.942 60.309 61.300 -0.081 0.000 1.144 128 I CB 1.998 39.922 38.000 -0.128 0.000 1.314 128 I HN 0.414 nan 8.210 nan 0.000 0.445 129 E N 5.411 125.516 120.200 -0.158 0.000 2.070 129 E HA 0.223 4.573 4.350 -0.001 0.000 0.261 129 E C -1.096 175.293 176.600 -0.352 0.000 0.926 129 E CA -0.588 55.682 56.400 -0.218 0.000 0.760 129 E CB 1.080 30.700 29.700 -0.134 0.000 1.133 129 E HN 0.507 nan 8.360 nan 0.000 0.420 130 Q N 3.187 122.656 119.800 -0.552 0.000 2.337 130 Q HA 0.092 4.431 4.340 -0.001 0.000 0.255 130 Q C -0.886 174.901 176.000 -0.355 0.000 0.997 130 Q CA 0.218 55.673 55.803 -0.580 0.000 0.925 130 Q CB 0.522 28.639 28.738 -1.035 0.000 1.212 130 Q HN 0.345 nan 8.270 nan 0.000 0.436 131 E N 3.394 123.490 120.200 -0.173 0.000 2.214 131 E HA 0.475 4.825 4.350 -0.001 0.000 0.274 131 E C -1.056 175.610 176.600 0.110 0.000 0.977 131 E CA -0.718 55.626 56.400 -0.093 0.000 0.827 131 E CB 1.124 30.725 29.700 -0.165 0.000 1.130 131 E HN 0.654 nan 8.360 nan 0.000 0.394 132 Y N -2.116 118.161 120.300 -0.038 0.000 2.705 132 Y HA 0.621 5.171 4.550 -0.001 0.000 0.332 132 Y C -0.935 174.899 175.900 -0.110 0.000 1.221 132 Y CA -1.194 56.837 58.100 -0.115 0.000 1.059 132 Y CB 1.257 39.588 38.460 -0.215 0.000 1.298 132 Y HN 0.211 nan 8.280 nan 0.000 0.459 133 T N 2.549 117.060 114.554 -0.070 0.000 2.876 133 T HA 0.594 4.944 4.350 -0.001 0.000 0.289 133 T C -0.878 173.772 174.700 -0.083 0.000 1.014 133 T CA -0.706 61.310 62.100 -0.141 0.000 0.986 133 T CB 1.490 70.225 68.868 -0.221 0.000 1.021 133 T HN 0.612 nan 8.240 nan 0.000 0.458 134 L N 3.116 124.303 121.223 -0.061 0.000 2.309 134 L HA 0.651 4.991 4.340 -0.001 0.000 0.282 134 L C -0.657 176.109 176.870 -0.173 0.000 1.036 134 L CA -0.882 53.928 54.840 -0.051 0.000 0.806 134 L CB 1.039 43.131 42.059 0.055 0.000 1.220 134 L HN 0.372 nan 8.230 nan 0.000 0.429 135 L N 2.605 123.728 121.223 -0.167 0.000 2.388 135 L HA 0.423 4.762 4.340 -0.001 0.000 0.264 135 L C -0.559 176.231 176.870 -0.133 0.000 0.998 135 L CA -0.811 53.908 54.840 -0.203 0.000 0.817 135 L CB 2.425 44.366 42.059 -0.198 0.000 1.338 135 L HN 0.581 nan 8.230 nan 0.000 0.414 136 Q N 2.302 122.032 119.800 -0.116 0.000 2.313 136 Q HA 0.119 4.458 4.340 -0.001 0.000 0.266 136 Q C -0.261 175.705 176.000 -0.057 0.000 0.989 136 Q CA 0.078 55.842 55.803 -0.066 0.000 0.890 136 Q CB 1.216 29.934 28.738 -0.034 0.000 1.200 136 Q HN 0.280 nan 8.270 nan 0.000 0.396 137 K N 2.498 122.866 120.400 -0.054 0.000 2.485 137 K HA -0.182 4.137 4.320 -0.001 0.000 0.277 137 K C -0.305 176.268 176.600 -0.044 0.000 0.990 137 K CA 0.457 56.712 56.287 -0.052 0.000 0.994 137 K CB 0.388 32.858 32.500 -0.049 0.000 0.906 137 K HN 0.674 nan 8.250 nan 0.000 0.488 138 D N 0.220 120.593 120.400 -0.044 0.000 3.164 138 D HA -0.238 4.401 4.640 -0.001 0.000 0.194 138 D C 1.144 177.419 176.300 -0.042 0.000 1.437 138 D CA 2.597 56.572 54.000 -0.041 0.000 2.125 138 D CB -1.188 39.588 40.800 -0.040 0.000 1.321 138 D HN 0.809 nan 8.370 nan 0.000 0.465 139 T N -2.253 112.278 114.554 -0.039 0.000 3.014 139 T HA 0.056 4.405 4.350 -0.001 0.000 0.263 139 T C 0.884 175.580 174.700 -0.006 0.000 1.078 139 T CA 1.339 63.413 62.100 -0.043 0.000 1.135 139 T CB 0.071 68.910 68.868 -0.048 0.000 0.895 139 T HN 0.200 nan 8.240 nan 0.000 0.480 140 N N 0.031 118.731 118.700 0.000 0.000 2.776 140 N HA -0.120 4.620 4.740 -0.001 0.000 0.250 140 N C -0.880 174.659 175.510 0.049 0.000 1.112 140 N CA 0.691 53.737 53.050 -0.006 0.000 0.733 140 N CB -1.770 36.709 38.487 -0.014 0.000 1.097 140 N HN 0.773 nan 8.380 nan 0.000 0.558 141 W N 0.541 121.688 121.300 -0.255 0.000 2.551 141 W HA 0.405 5.065 4.660 -0.000 0.000 0.330 141 W C -2.312 173.929 176.519 -0.462 0.000 1.063 141 W CA -1.929 55.201 57.345 -0.360 0.000 1.222 141 W CB 1.457 30.755 29.460 -0.270 0.000 1.349 141 W HN -0.138 nan 8.180 nan 0.000 0.536 142 P HA -0.066 nan 4.420 nan 0.000 0.265 142 P C 0.050 176.919 177.300 -0.718 0.000 1.193 142 P CA 0.323 62.730 63.100 -1.156 0.000 0.765 142 P CB 0.443 30.724 31.700 -2.364 0.000 0.823 143 L N 3.273 124.264 121.223 -0.388 0.000 2.601 143 L HA -0.026 4.314 4.340 -0.001 0.000 0.277 143 L C 1.537 178.243 176.870 -0.273 0.000 1.219 143 L CA 1.623 56.345 54.840 -0.197 0.000 0.915 143 L CB -0.684 41.343 42.059 -0.054 0.000 1.160 143 L HN 0.850 nan 8.230 nan 0.000 0.494 144 G N 2.963 111.540 108.800 -0.372 0.000 2.241 144 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 144 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 144 G C -0.340 174.223 174.900 -0.561 0.000 0.998 144 G CA -0.080 44.448 45.100 -0.953 0.000 0.621 144 G HN 0.575 nan 8.290 nan 0.000 0.519 145 W N 3.054 124.019 121.300 -0.558 0.000 2.261 145 W HA 0.577 5.237 4.660 -0.001 0.000 0.323 145 W C -1.459 175.001 176.519 -0.098 0.000 1.243 145 W CA -2.244 54.894 57.345 -0.345 0.000 1.210 145 W CB 0.115 29.250 29.460 -0.542 0.000 1.149 145 W HN 0.043 nan 8.180 nan 0.000 0.562 146 P HA 0.232 nan 4.420 nan 0.000 0.277 146 P C -0.398 177.020 177.300 0.196 0.000 1.240 146 P CA -0.216 62.963 63.100 0.133 0.000 0.798 146 P CB 1.079 32.824 31.700 0.075 0.000 0.979 147 I N 0.769 121.361 120.570 0.037 0.000 2.496 147 I HA 0.271 4.441 4.170 -0.001 0.000 0.285 147 I C 1.547 177.496 176.117 -0.280 0.000 1.080 147 I CA 0.474 61.674 61.300 -0.167 0.000 1.404 147 I CB -0.526 37.377 38.000 -0.162 0.000 1.403 147 I HN 0.693 nan 8.210 nan 0.000 0.539 148 G N 3.762 112.178 108.800 -0.640 0.000 2.221 148 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.265 148 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.265 148 G C 0.172 174.921 174.900 -0.252 0.000 1.041 148 G CA 0.051 44.837 45.100 -0.525 0.000 0.807 148 G HN 1.273 nan 8.290 nan 0.000 0.502 149 G N -1.848 106.866 108.800 -0.144 0.000 2.619 149 G HA2 0.799 4.759 3.960 -0.001 0.000 0.305 149 G HA3 0.799 4.759 3.960 -0.001 0.000 0.305 149 G C -1.291 173.596 174.900 -0.022 0.000 1.330 149 G CA -0.842 44.270 45.100 0.020 0.000 0.789 149 G HN 0.599 nan 8.290 nan 0.000 0.487 150 F N 0.499 120.556 119.950 0.178 0.000 2.599 150 F HA 0.666 5.193 4.527 -0.001 0.000 0.311 150 F C -1.800 173.880 175.800 -0.201 0.000 1.076 150 F CA -1.481 56.464 58.000 -0.092 0.000 0.937 150 F CB 2.302 41.336 39.000 0.057 0.000 1.282 150 F HN 0.333 nan 8.300 nan 0.000 0.460 151 P HA 0.274 nan 4.420 nan 0.000 0.289 151 P C -0.114 177.257 177.300 0.118 0.000 1.299 151 P CA -0.329 62.680 63.100 -0.152 0.000 0.766 151 P CB 0.391 31.842 31.700 -0.415 0.000 1.226 152 G N 0.282 109.208 108.800 0.211 0.000 2.690 152 G HA2 0.259 4.219 3.960 -0.001 0.000 0.239 152 G HA3 0.259 4.219 3.960 -0.001 0.000 0.239 152 G C -2.317 172.765 174.900 0.304 0.000 1.233 152 G CA -0.546 44.682 45.100 0.213 0.000 0.847 152 G HN 0.376 nan 8.290 nan 0.000 0.588 153 P HA 0.100 nan 4.420 nan 0.000 0.272 153 P C 0.117 177.505 177.300 0.147 0.000 1.230 153 P CA -0.287 62.825 63.100 0.021 0.000 0.788 153 P CB 0.482 32.122 31.700 -0.100 0.000 0.949 154 Q N 0.057 119.928 119.800 0.118 0.000 2.414 154 Q HA 0.268 4.607 4.340 -0.001 0.000 0.288 154 Q C 1.110 177.136 176.000 0.044 0.000 1.086 154 Q CA 1.523 57.480 55.803 0.256 0.000 0.943 154 Q CB -0.096 28.744 28.738 0.170 0.000 1.282 154 Q HN 0.841 nan 8.270 nan 0.000 0.438 155 G N 1.360 110.163 108.800 0.004 0.000 4.241 155 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.193 155 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.193 155 G C -1.824 172.975 174.900 -0.168 0.000 1.789 155 G CA -0.030 45.016 45.100 -0.091 0.000 1.025 155 G HN 0.619 nan 8.290 nan 0.000 0.346 156 P HA 0.279 nan 4.420 nan 0.000 0.249 156 P C 0.744 177.839 177.300 -0.342 0.000 1.229 156 P CA 0.474 63.348 63.100 -0.376 0.000 0.788 156 P CB -0.191 31.251 31.700 -0.429 0.000 1.072 157 Y N -1.463 118.843 120.300 0.010 0.000 2.269 157 Y HA 0.004 4.553 4.550 -0.001 0.000 0.294 157 Y C 1.352 177.202 175.900 -0.084 0.000 1.120 157 Y CA -0.427 57.642 58.100 -0.052 0.000 1.159 157 Y CB -0.903 37.546 38.460 -0.018 0.000 1.024 157 Y HN -0.180 nan 8.280 nan 0.000 0.532 158 Y N 1.218 121.524 120.300 0.010 0.000 2.804 158 Y HA -0.040 4.509 4.550 -0.001 0.000 0.338 158 Y C 0.737 176.593 175.900 -0.074 0.000 1.252 158 Y CA -0.628 57.439 58.100 -0.056 0.000 1.576 158 Y CB -0.187 38.259 38.460 -0.024 0.000 1.223 158 Y HN 0.380 nan 8.280 nan 0.000 0.536 159 C N 4.073 123.016 119.300 -0.595 0.000 4.274 159 C HA -0.205 4.254 4.460 -0.001 0.000 0.297 159 C C 1.259 176.133 174.990 -0.193 0.000 1.446 159 C CA 0.558 59.312 59.018 -0.441 0.000 2.016 159 C CB -2.411 25.008 27.740 -0.535 0.000 1.273 159 C HN 1.242 nan 8.230 nan 0.000 0.782 160 G N -0.421 108.286 108.800 -0.155 0.000 2.547 160 G HA2 0.717 4.677 3.960 -0.001 0.000 0.291 160 G HA3 0.717 4.677 3.960 -0.001 0.000 0.291 160 G C -0.494 174.375 174.900 -0.051 0.000 1.211 160 G CA -0.106 44.944 45.100 -0.084 0.000 0.950 160 G HN 1.129 nan 8.290 nan 0.000 0.504 161 I N -2.919 117.630 120.570 -0.034 0.000 2.865 161 I HA 0.910 5.080 4.170 -0.001 0.000 0.302 161 I C 0.108 176.211 176.117 -0.024 0.000 1.140 161 I CA -0.804 60.489 61.300 -0.011 0.000 1.021 161 I CB 2.275 40.278 38.000 0.005 0.000 1.233 161 I HN 1.339 nan 8.210 nan 0.000 0.427 162 G N 2.428 111.218 108.800 -0.016 0.000 2.484 162 G HA2 0.281 4.241 3.960 -0.001 0.000 0.685 162 G HA3 0.281 4.241 3.960 -0.001 0.000 0.685 162 G C 0.060 174.943 174.900 -0.028 0.000 1.294 162 G CA -0.228 44.864 45.100 -0.013 0.000 0.879 162 G HN 1.359 nan 8.290 nan 0.000 0.646 163 A N -0.287 122.541 122.820 0.012 0.000 2.015 163 A HA 0.158 4.478 4.320 -0.001 0.000 0.219 163 A C 1.917 179.548 177.584 0.078 0.000 1.163 163 A CA 2.403 54.469 52.037 0.049 0.000 0.646 163 A CB -0.363 18.688 19.000 0.086 0.000 0.806 163 A HN 1.182 nan 8.150 nan 0.000 0.448 164 E N 0.104 120.344 120.200 0.067 0.000 2.489 164 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 164 E C 1.260 177.917 176.600 0.095 0.000 1.057 164 E CA 0.780 57.279 56.400 0.166 0.000 0.866 164 E CB 0.003 29.791 29.700 0.147 0.000 0.916 164 E HN 0.667 nan 8.360 nan 0.000 0.500 165 K N -0.160 120.145 120.400 -0.158 0.000 2.387 165 K HA 0.208 4.527 4.320 -0.001 0.000 0.197 165 K C 0.423 176.686 176.600 -0.563 0.000 1.127 165 K CA 0.371 56.573 56.287 -0.142 0.000 0.950 165 K CB 0.812 33.266 32.500 -0.076 0.000 1.017 165 K HN 0.005 nan 8.250 nan 0.000 0.519 166 S N 1.294 116.572 115.700 -0.702 0.000 2.669 166 S HA 0.468 4.938 4.470 -0.001 0.000 0.315 166 S C -1.253 173.123 174.600 -0.374 0.000 1.106 166 S CA -0.838 57.113 58.200 -0.416 0.000 1.107 166 S CB 0.104 63.271 63.200 -0.055 0.000 0.990 166 S HN 0.063 nan 8.310 nan 0.000 0.471 167 F N 3.165 123.318 119.950 0.338 0.000 2.361 167 F HA 0.635 5.162 4.527 -0.000 0.000 0.364 167 F C 1.390 177.392 175.800 0.338 0.000 1.120 167 F CA -0.536 57.636 58.000 0.287 0.000 1.102 167 F CB 1.186 40.299 39.000 0.189 0.000 1.183 167 F HN 0.851 nan 8.300 nan 0.000 0.476 168 G N 2.251 111.221 108.800 0.282 0.000 2.130 168 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.216 168 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.216 168 G C 1.366 176.114 174.900 -0.254 0.000 0.999 168 G CA 0.152 45.271 45.100 0.033 0.000 0.686 168 G HN 0.654 nan 8.290 nan 0.000 0.515 169 R N 0.114 120.493 120.500 -0.202 0.000 2.117 169 R HA -0.145 4.195 4.340 -0.001 0.000 0.243 169 R C 2.129 178.277 176.300 -0.254 0.000 1.143 169 R CA 2.140 58.020 56.100 -0.367 0.000 0.968 169 R CB -0.347 29.907 30.300 -0.077 0.000 0.863 169 R HN 0.415 nan 8.270 nan 0.000 0.444 170 D N 0.387 120.709 120.400 -0.130 0.000 2.412 170 D HA -0.265 4.375 4.640 -0.001 0.000 0.191 170 D C 1.751 177.981 176.300 -0.115 0.000 1.019 170 D CA 2.142 56.087 54.000 -0.091 0.000 0.866 170 D CB -0.310 40.457 40.800 -0.055 0.000 0.966 170 D HN 0.291 nan 8.370 nan 0.000 0.459 171 I N -0.196 120.281 120.570 -0.155 0.000 2.142 171 I HA -0.250 3.920 4.170 -0.001 0.000 0.240 171 I C 2.435 178.463 176.117 -0.148 0.000 1.078 171 I CA 0.610 61.828 61.300 -0.137 0.000 1.343 171 I CB -0.189 37.721 38.000 -0.150 0.000 1.046 171 I HN -0.044 nan 8.210 nan 0.000 0.405 172 V N 0.575 120.309 119.914 -0.300 0.000 2.255 172 V HA -0.332 3.788 4.120 -0.001 0.000 0.247 172 V C 2.092 178.164 176.094 -0.037 0.000 1.051 172 V CA 2.132 64.285 62.300 -0.245 0.000 1.018 172 V CB -0.729 30.730 31.823 -0.606 0.000 0.641 172 V HN 0.407 nan 8.190 nan 0.000 0.445 173 D N 0.071 120.439 120.400 -0.053 0.000 2.178 173 D HA -0.115 4.524 4.640 -0.001 0.000 0.201 173 D C 2.182 178.505 176.300 0.038 0.000 0.980 173 D CA 1.565 55.593 54.000 0.047 0.000 0.842 173 D CB -0.219 40.582 40.800 0.002 0.000 0.948 173 D HN 0.457 nan 8.370 nan 0.000 0.472 174 A N 0.427 123.246 122.820 -0.002 0.000 1.858 174 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 174 A C 2.117 179.699 177.584 -0.005 0.000 1.190 174 A CA 1.601 53.626 52.037 -0.020 0.000 0.617 174 A CB -0.915 18.073 19.000 -0.021 0.000 0.827 174 A HN 0.361 nan 8.150 nan 0.000 0.443 175 H N -2.052 116.972 119.070 -0.078 0.000 2.290 175 H HA -0.225 4.330 4.556 -0.001 0.000 0.298 175 H C 1.986 177.279 175.328 -0.058 0.000 1.087 175 H CA 2.280 58.258 56.048 -0.116 0.000 1.291 175 H CB -0.515 29.137 29.762 -0.183 0.000 1.369 175 H HN 0.661 nan 8.280 nan 0.000 0.492 176 Y N 1.486 121.733 120.300 -0.088 0.000 2.040 176 Y HA -0.322 4.227 4.550 -0.001 0.000 0.275 176 Y C 2.799 178.600 175.900 -0.166 0.000 1.171 176 Y CA 1.834 59.864 58.100 -0.118 0.000 1.123 176 Y CB 0.066 38.516 38.460 -0.017 0.000 0.963 176 Y HN 0.227 nan 8.280 nan 0.000 0.493 177 K N -0.113 120.282 120.400 -0.009 0.000 2.057 177 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 177 K C 2.312 178.852 176.600 -0.100 0.000 1.050 177 K CA 0.849 57.075 56.287 -0.102 0.000 0.935 177 K CB -0.376 32.050 32.500 -0.124 0.000 0.715 177 K HN 0.383 nan 8.250 nan 0.000 0.439 178 A N 1.566 124.279 122.820 -0.178 0.000 1.884 178 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 178 A C 2.522 179.988 177.584 -0.197 0.000 1.197 178 A CA 1.963 53.846 52.037 -0.256 0.000 0.637 178 A CB -1.279 17.504 19.000 -0.362 0.000 0.827 178 A HN 0.444 nan 8.150 nan 0.000 0.450 179 C N -0.997 118.116 119.300 -0.312 0.000 2.413 179 C HA -0.110 4.350 4.460 -0.001 0.000 0.277 179 C C 2.670 177.600 174.990 -0.100 0.000 1.228 179 C CA 1.119 59.965 59.018 -0.287 0.000 1.731 179 C CB -1.650 25.815 27.740 -0.458 0.000 2.042 179 C HN 0.646 nan 8.230 nan 0.000 0.468 180 L N -0.485 120.720 121.223 -0.030 0.000 2.013 180 L HA -0.255 4.085 4.340 -0.001 0.000 0.212 180 L C 2.503 179.386 176.870 0.021 0.000 1.073 180 L CA 2.258 57.103 54.840 0.009 0.000 0.753 180 L CB -0.855 41.203 42.059 -0.001 0.000 0.890 180 L HN 0.483 nan 8.230 nan 0.000 0.432 181 Y N 0.432 120.674 120.300 -0.098 0.000 2.181 181 Y HA -0.274 4.275 4.550 -0.001 0.000 0.288 181 Y C 2.432 178.301 175.900 -0.052 0.000 1.146 181 Y CA 1.436 59.486 58.100 -0.083 0.000 1.164 181 Y CB -0.197 38.194 38.460 -0.115 0.000 0.982 181 Y HN 0.111 nan 8.280 nan 0.000 0.515 182 A N -0.200 122.673 122.820 0.088 0.000 2.015 182 A HA 0.137 4.457 4.320 -0.001 0.000 0.219 182 A C 1.992 179.635 177.584 0.099 0.000 1.163 182 A CA 1.520 53.600 52.037 0.072 0.000 0.646 182 A CB -1.305 17.717 19.000 0.036 0.000 0.806 182 A HN 1.105 nan 8.150 nan 0.000 0.448 183 G N -1.814 107.021 108.800 0.059 0.000 2.154 183 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.186 183 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.186 183 G C -0.050 174.957 174.900 0.179 0.000 1.000 183 G CA -0.081 45.085 45.100 0.110 0.000 0.664 183 G HN 0.312 nan 8.290 nan 0.000 0.513 184 I N 1.194 121.801 120.570 0.060 0.000 2.588 184 I HA 0.128 4.298 4.170 -0.001 0.000 0.283 184 I C 0.726 176.850 176.117 0.012 0.000 1.119 184 I CA -0.579 60.716 61.300 -0.010 0.000 1.419 184 I CB 0.771 38.671 38.000 -0.166 0.000 1.394 184 I HN 0.147 nan 8.210 nan 0.000 0.562 185 N N 6.921 125.634 118.700 0.021 0.000 2.671 185 N HA 0.141 4.881 4.740 -0.001 0.000 0.274 185 N C -0.610 174.904 175.510 0.006 0.000 1.188 185 N CA 0.042 53.094 53.050 0.002 0.000 1.065 185 N CB -0.144 38.326 38.487 -0.029 0.000 1.415 185 N HN 0.583 nan 8.380 nan 0.000 0.511 186 I N 2.001 122.589 120.570 0.031 0.000 2.336 186 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 186 I C 0.969 177.128 176.117 0.069 0.000 0.991 186 I CA -0.199 61.129 61.300 0.046 0.000 1.227 186 I CB 0.969 38.979 38.000 0.017 0.000 1.366 186 I HN 0.479 nan 8.210 nan 0.000 0.466 187 S N 4.813 120.533 115.700 0.033 0.000 2.486 187 S HA 0.550 5.020 4.470 -0.001 0.000 0.220 187 S C 0.671 175.299 174.600 0.047 0.000 1.011 187 S CA 0.203 58.426 58.200 0.038 0.000 0.921 187 S CB 0.293 63.493 63.200 -0.000 0.000 0.785 187 S HN 0.989 nan 8.310 nan 0.000 0.517 188 G N 0.788 109.548 108.800 -0.067 0.000 2.321 188 G HA2 0.442 4.401 3.960 -0.001 0.000 0.298 188 G HA3 0.442 4.401 3.960 -0.001 0.000 0.298 188 G C -1.591 173.189 174.900 -0.200 0.000 1.385 188 G CA -0.550 44.473 45.100 -0.129 0.000 0.856 188 G HN 0.797 nan 8.290 nan 0.000 0.584 189 I N -1.916 118.566 120.570 -0.147 0.000 3.174 189 I HA 0.984 5.153 4.170 -0.001 0.000 0.313 189 I C -1.002 175.159 176.117 0.072 0.000 1.155 189 I CA -1.406 59.881 61.300 -0.022 0.000 0.977 189 I CB 2.852 40.818 38.000 -0.057 0.000 1.248 189 I HN 0.990 nan 8.210 nan 0.000 0.453 190 N N 0.538 119.320 118.700 0.135 0.000 2.815 190 N HA 0.490 5.230 4.740 -0.001 0.000 0.253 190 N C -0.869 174.661 175.510 0.033 0.000 1.202 190 N CA -0.799 52.290 53.050 0.064 0.000 0.925 190 N CB 1.195 39.633 38.487 -0.081 0.000 1.622 190 N HN 1.004 nan 8.380 nan 0.000 0.497 191 G N 0.278 108.939 108.800 -0.232 0.000 2.365 191 G HA2 0.293 4.252 3.960 -0.001 0.000 0.249 191 G HA3 0.293 4.252 3.960 -0.001 0.000 0.249 191 G C -0.325 174.220 174.900 -0.592 0.000 1.288 191 G CA -0.154 44.401 45.100 -0.908 0.000 0.887 191 G HN 0.556 nan 8.290 nan 0.000 0.524 192 E N 0.841 120.715 120.200 -0.543 0.000 2.700 192 E HA 0.206 4.556 4.350 -0.001 0.000 0.253 192 E C 1.695 178.286 176.600 -0.014 0.000 1.175 192 E CA -0.766 55.536 56.400 -0.163 0.000 1.010 192 E CB 1.440 31.059 29.700 -0.136 0.000 1.284 192 E HN 0.131 nan 8.360 nan 0.000 0.557 193 V N 0.563 120.563 119.914 0.144 0.000 2.358 193 V HA -0.130 3.989 4.120 -0.001 0.000 0.246 193 V C 1.547 177.775 176.094 0.224 0.000 1.047 193 V CA 1.284 63.706 62.300 0.204 0.000 1.035 193 V CB -0.250 31.663 31.823 0.150 0.000 0.658 193 V HN 0.537 nan 8.190 nan 0.000 0.452 194 M N 3.230 122.914 119.600 0.140 0.000 2.180 194 M HA 0.319 4.799 4.480 -0.001 0.000 0.358 194 M C -2.519 173.768 176.300 -0.021 0.000 1.233 194 M CA -1.852 53.553 55.300 0.174 0.000 1.114 194 M CB 1.556 34.263 32.600 0.177 0.000 1.594 194 M HN -0.030 nan 8.290 nan 0.000 0.467 195 P HA 0.097 nan 4.420 nan 0.000 0.263 195 P C 0.458 177.832 177.300 0.122 0.000 1.195 195 P CA 1.065 63.960 63.100 -0.342 0.000 0.762 195 P CB 0.491 31.680 31.700 -0.853 0.000 0.799 196 G N 1.772 110.653 108.800 0.135 0.000 2.176 196 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.232 196 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.232 196 G C -0.013 174.878 174.900 -0.015 0.000 0.986 196 G CA -0.088 45.105 45.100 0.155 0.000 0.643 196 G HN 0.705 nan 8.290 nan 0.000 0.522 197 Q N -0.515 119.142 119.800 -0.239 0.000 2.282 197 Q HA 0.627 4.967 4.340 -0.001 0.000 0.260 197 Q C -0.660 174.987 176.000 -0.588 0.000 0.964 197 Q CA -1.007 54.612 55.803 -0.306 0.000 0.880 197 Q CB 1.119 29.723 28.738 -0.223 0.000 1.286 197 Q HN 0.327 nan 8.270 nan 0.000 0.445 198 W N 1.263 122.200 121.300 -0.606 0.000 3.055 198 W HA 0.550 5.209 4.660 -0.001 0.000 0.340 198 W C -0.696 175.468 176.519 -0.591 0.000 1.180 198 W CA -0.527 56.469 57.345 -0.583 0.000 1.077 198 W CB 1.492 30.620 29.460 -0.553 0.000 1.479 198 W HN 0.578 nan 8.180 nan 0.000 0.593 199 E N 0.982 121.208 120.200 0.042 0.000 2.352 199 E HA 0.454 4.803 4.350 -0.001 0.000 0.280 199 E C -1.854 174.879 176.600 0.222 0.000 0.930 199 E CA -0.685 55.737 56.400 0.037 0.000 0.765 199 E CB 1.787 31.458 29.700 -0.048 0.000 1.219 199 E HN 0.281 nan 8.360 nan 0.000 0.434 200 F N 0.601 120.630 119.950 0.131 0.000 2.588 200 F HA 0.642 5.169 4.527 -0.001 0.000 0.314 200 F C -1.173 174.622 175.800 -0.009 0.000 1.069 200 F CA -0.868 57.150 58.000 0.030 0.000 0.931 200 F CB 1.418 40.452 39.000 0.057 0.000 1.260 200 F HN 0.225 nan 8.300 nan 0.000 0.465 201 Q N 1.673 121.531 119.800 0.097 0.000 2.333 201 Q HA 0.609 4.949 4.340 -0.001 0.000 0.267 201 Q C -1.214 174.852 176.000 0.110 0.000 1.012 201 Q CA -0.947 54.863 55.803 0.012 0.000 0.824 201 Q CB 2.553 31.285 28.738 -0.009 0.000 1.290 201 Q HN 0.665 nan 8.270 nan 0.000 0.449 202 V N 3.156 123.114 119.914 0.073 0.000 2.339 202 V HA 0.377 4.496 4.120 -0.001 0.000 0.261 202 V C 0.890 176.976 176.094 -0.014 0.000 1.058 202 V CA -0.295 62.041 62.300 0.059 0.000 0.897 202 V CB 0.241 32.098 31.823 0.056 0.000 1.052 202 V HN 0.901 nan 8.190 nan 0.000 0.480 203 G N 6.853 115.635 108.800 -0.030 0.000 2.593 203 G HA2 0.173 4.133 3.960 -0.001 0.000 0.279 203 G HA3 0.173 4.133 3.960 -0.001 0.000 0.279 203 G C -2.411 172.401 174.900 -0.148 0.000 1.329 203 G CA -0.801 44.249 45.100 -0.083 0.000 1.036 203 G HN 0.581 nan 8.290 nan 0.000 0.555 204 P HA 0.236 nan 4.420 nan 0.000 0.269 204 P C -0.711 176.297 177.300 -0.485 0.000 1.263 204 P CA 0.185 63.037 63.100 -0.412 0.000 0.813 204 P CB 0.850 32.152 31.700 -0.662 0.000 0.868 205 S N 1.939 117.479 115.700 -0.267 0.000 2.513 205 S HA 0.438 4.907 4.470 -0.001 0.000 0.299 205 S C -0.141 174.428 174.600 -0.052 0.000 1.087 205 S CA -0.809 57.287 58.200 -0.173 0.000 1.012 205 S CB 1.534 64.697 63.200 -0.063 0.000 1.044 205 S HN 0.367 nan 8.310 nan 0.000 0.485 206 V N 2.631 122.521 119.914 -0.041 0.000 2.488 206 V HA 0.751 4.871 4.120 -0.001 0.000 0.277 206 V C 0.977 177.072 176.094 0.003 0.000 1.046 206 V CA 0.726 63.085 62.300 0.098 0.000 0.986 206 V CB -0.192 31.718 31.823 0.144 0.000 0.989 206 V HN 1.210 nan 8.190 nan 0.000 0.475 207 G N 5.150 113.939 108.800 -0.019 0.000 2.685 207 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.329 207 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.329 207 G C 0.698 174.991 174.900 -1.011 0.000 1.271 207 G CA 1.206 45.762 45.100 -0.907 0.000 1.003 207 G HN 1.366 nan 8.290 nan 0.000 0.549 208 I N 2.113 122.233 120.570 -0.750 0.000 2.286 208 I HA -0.090 4.080 4.170 -0.001 0.000 0.248 208 I C 3.117 179.227 176.117 -0.012 0.000 1.115 208 I CA 2.721 63.889 61.300 -0.221 0.000 1.392 208 I CB -0.502 37.528 38.000 0.049 0.000 1.065 208 I HN 0.800 nan 8.210 nan 0.000 0.418 209 S N -1.411 114.275 115.700 -0.024 0.000 2.442 209 S HA -0.172 4.298 4.470 -0.001 0.000 0.236 209 S C 2.172 176.802 174.600 0.049 0.000 1.007 209 S CA 1.296 59.533 58.200 0.062 0.000 0.965 209 S CB -0.921 62.307 63.200 0.048 0.000 0.773 209 S HN 0.524 nan 8.310 nan 0.000 0.504 210 S N 1.931 117.614 115.700 -0.028 0.000 2.343 210 S HA -0.000 4.469 4.470 -0.001 0.000 0.219 210 S C 2.163 176.709 174.600 -0.090 0.000 1.033 210 S CA 1.599 59.764 58.200 -0.057 0.000 1.014 210 S CB -1.463 61.678 63.200 -0.097 0.000 0.915 210 S HN 0.745 nan 8.310 nan 0.000 0.435 211 G N 1.375 110.116 108.800 -0.099 0.000 2.513 211 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.219 211 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.219 211 G C 1.181 175.979 174.900 -0.170 0.000 1.160 211 G CA 1.460 46.411 45.100 -0.248 0.000 0.767 211 G HN 0.542 nan 8.290 nan 0.000 0.571 212 D N 0.199 120.714 120.400 0.191 0.000 2.104 212 D HA -0.087 4.552 4.640 -0.001 0.000 0.194 212 D C 2.690 179.096 176.300 0.176 0.000 0.994 212 D CA 1.095 55.276 54.000 0.301 0.000 0.830 212 D CB -0.352 40.668 40.800 0.366 0.000 0.959 212 D HN 0.433 nan 8.370 nan 0.000 0.452 213 Q N 0.001 119.862 119.800 0.102 0.000 2.079 213 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 213 Q C 2.387 178.337 176.000 -0.083 0.000 0.974 213 Q CA 0.597 56.386 55.803 -0.024 0.000 0.840 213 Q CB 0.095 28.845 28.738 0.020 0.000 0.898 213 Q HN 0.115 nan 8.270 nan 0.000 0.430 214 V N -0.320 119.526 119.914 -0.113 0.000 2.287 214 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 214 V C 1.662 177.631 176.094 -0.209 0.000 1.053 214 V CA 1.924 64.113 62.300 -0.185 0.000 1.027 214 V CB -0.607 30.999 31.823 -0.362 0.000 0.646 214 V HN 0.493 nan 8.190 nan 0.000 0.447 215 W N -0.433 120.755 121.300 -0.186 0.000 2.335 215 W HA -0.187 4.472 4.660 -0.001 0.000 0.311 215 W C 2.456 178.930 176.519 -0.074 0.000 1.213 215 W CA 1.473 58.728 57.345 -0.150 0.000 1.274 215 W CB -0.731 28.633 29.460 -0.160 0.000 1.148 215 W HN -0.000 nan 8.180 nan 0.000 0.498 216 V N 0.535 120.518 119.914 0.114 0.000 2.407 216 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 216 V C 2.292 178.379 176.094 -0.012 0.000 1.055 216 V CA 1.887 64.171 62.300 -0.027 0.000 1.049 216 V CB -1.529 30.060 31.823 -0.390 0.000 0.662 216 V HN 0.270 nan 8.190 nan 0.000 0.455 217 A N 0.008 122.787 122.820 -0.068 0.000 1.902 217 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 217 A C 2.380 180.018 177.584 0.091 0.000 1.181 217 A CA 1.909 53.916 52.037 -0.050 0.000 0.623 217 A CB -0.479 18.485 19.000 -0.060 0.000 0.818 217 A HN 0.511 nan 8.150 nan 0.000 0.443 218 R N -2.293 118.273 120.500 0.110 0.000 2.075 218 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 218 R C 2.154 178.547 176.300 0.154 0.000 1.126 218 R CA 1.601 57.768 56.100 0.112 0.000 0.963 218 R CB -0.526 29.747 30.300 -0.045 0.000 0.858 218 R HN 0.710 nan 8.270 nan 0.000 0.435 219 Y N 1.522 121.872 120.300 0.083 0.000 2.128 219 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 219 Y C 1.960 177.917 175.900 0.095 0.000 1.154 219 Y CA 1.638 59.782 58.100 0.073 0.000 1.149 219 Y CB -0.197 38.301 38.460 0.063 0.000 0.976 219 Y HN -0.065 nan 8.280 nan 0.000 0.505 220 I N -0.507 120.199 120.570 0.226 0.000 2.208 220 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 220 I C 2.339 178.564 176.117 0.180 0.000 1.097 220 I CA 1.320 62.760 61.300 0.232 0.000 1.363 220 I CB -0.514 37.548 38.000 0.103 0.000 1.051 220 I HN 0.332 nan 8.210 nan 0.000 0.413 221 L N 1.035 122.320 121.223 0.103 0.000 1.994 221 L HA -0.250 4.090 4.340 -0.001 0.000 0.208 221 L C 2.485 179.271 176.870 -0.141 0.000 1.071 221 L CA 2.038 56.797 54.840 -0.137 0.000 0.745 221 L CB -0.565 41.222 42.059 -0.453 0.000 0.892 221 L HN 0.195 nan 8.230 nan 0.000 0.431 222 E N -1.196 118.928 120.200 -0.126 0.000 2.150 222 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 222 E C 2.220 178.687 176.600 -0.221 0.000 0.985 222 E CA 0.618 56.924 56.400 -0.158 0.000 0.814 222 E CB 0.030 29.665 29.700 -0.109 0.000 0.752 222 E HN 0.333 nan 8.360 nan 0.000 0.466 223 R N 0.191 120.505 120.500 -0.310 0.000 2.096 223 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 223 R C 2.321 178.472 176.300 -0.248 0.000 1.127 223 R CA 0.930 56.780 56.100 -0.417 0.000 0.968 223 R CB -0.385 29.466 30.300 -0.748 0.000 0.861 223 R HN 0.378 nan 8.270 nan 0.000 0.440 224 I N 0.657 121.189 120.570 -0.062 0.000 2.233 224 I HA -0.239 3.931 4.170 -0.001 0.000 0.243 224 I C 2.524 178.603 176.117 -0.063 0.000 1.093 224 I CA 1.763 63.073 61.300 0.016 0.000 1.380 224 I CB -0.698 37.353 38.000 0.086 0.000 1.067 224 I HN 0.253 nan 8.210 nan 0.000 0.413 225 T N -1.524 112.971 114.554 -0.099 0.000 2.759 225 T HA -0.282 4.068 4.350 -0.001 0.000 0.269 225 T C 1.698 176.335 174.700 -0.104 0.000 1.042 225 T CA 1.626 63.664 62.100 -0.104 0.000 1.140 225 T CB -0.564 68.229 68.868 -0.125 0.000 0.864 225 T HN 0.435 nan 8.240 nan 0.000 0.455 226 E N 0.958 121.080 120.200 -0.131 0.000 2.070 226 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 226 E C 2.189 178.723 176.600 -0.109 0.000 1.004 226 E CA 1.593 57.914 56.400 -0.132 0.000 0.805 226 E CB -0.376 29.219 29.700 -0.175 0.000 0.744 226 E HN 0.673 nan 8.360 nan 0.000 0.451 227 I N 0.759 121.264 120.570 -0.108 0.000 2.226 227 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 227 I C 2.469 178.552 176.117 -0.057 0.000 1.100 227 I CA 1.068 62.321 61.300 -0.077 0.000 1.374 227 I CB -0.267 37.702 38.000 -0.053 0.000 1.057 227 I HN 0.184 nan 8.210 nan 0.000 0.413 228 A N 0.282 123.069 122.820 -0.055 0.000 2.119 228 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 228 A C 1.835 179.392 177.584 -0.044 0.000 1.153 228 A CA 0.948 52.958 52.037 -0.044 0.000 0.692 228 A CB -0.757 18.216 19.000 -0.046 0.000 0.799 228 A HN 0.600 nan 8.150 nan 0.000 0.458 229 G N -1.522 107.245 108.800 -0.055 0.000 2.225 229 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.264 229 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.264 229 G C -0.086 174.782 174.900 -0.054 0.000 1.060 229 G CA 0.277 45.346 45.100 -0.052 0.000 0.833 229 G HN 0.932 nan 8.290 nan 0.000 0.498 230 V N -0.818 119.057 119.914 -0.064 0.000 2.914 230 V HA 0.752 4.871 4.120 -0.001 0.000 0.314 230 V C 0.307 176.349 176.094 -0.087 0.000 1.084 230 V CA -0.885 61.374 62.300 -0.069 0.000 0.963 230 V CB 2.377 34.164 31.823 -0.059 0.000 1.025 230 V HN 0.335 nan 8.190 nan 0.000 0.432 231 V N 3.106 122.963 119.914 -0.096 0.000 2.581 231 V HA 0.570 4.689 4.120 -0.001 0.000 0.303 231 V C -0.376 175.633 176.094 -0.141 0.000 1.041 231 V CA -0.648 61.584 62.300 -0.113 0.000 0.907 231 V CB 1.901 33.661 31.823 -0.105 0.000 0.994 231 V HN 0.651 nan 8.190 nan 0.000 0.442 232 V N 1.951 121.754 119.914 -0.184 0.000 2.472 232 V HA 0.763 4.883 4.120 -0.001 0.000 0.290 232 V C 0.173 176.055 176.094 -0.353 0.000 1.037 232 V CA -0.467 61.660 62.300 -0.289 0.000 0.908 232 V CB 1.368 32.917 31.823 -0.456 0.000 0.985 232 V HN 0.982 nan 8.190 nan 0.000 0.454 233 T N -0.072 114.253 114.554 -0.382 0.000 2.863 233 T HA 0.677 5.027 4.350 -0.001 0.000 0.285 233 T C -0.264 174.152 174.700 -0.474 0.000 1.009 233 T CA -0.355 61.542 62.100 -0.337 0.000 0.989 233 T CB 1.539 70.305 68.868 -0.170 0.000 1.004 233 T HN 0.342 nan 8.240 nan 0.000 0.455 234 F N 0.070 120.012 119.950 -0.013 0.000 2.641 234 F HA 0.241 4.768 4.527 -0.001 0.000 0.302 234 F C 1.384 177.168 175.800 -0.027 0.000 1.098 234 F CA -0.840 57.150 58.000 -0.018 0.000 1.318 234 F CB 0.315 39.291 39.000 -0.040 0.000 1.035 234 F HN 0.622 nan 8.300 nan 0.000 0.551 235 D N 3.656 124.099 120.400 0.071 0.000 2.487 235 D HA -0.042 4.598 4.640 -0.001 0.000 0.243 235 D C -1.457 174.858 176.300 0.025 0.000 1.154 235 D CA -0.978 53.047 54.000 0.041 0.000 0.876 235 D CB 1.466 42.265 40.800 -0.001 0.000 1.161 235 D HN 0.059 nan 8.370 nan 0.000 0.478 236 P HA -0.075 nan 4.420 nan 0.000 0.223 236 P C 0.122 177.433 177.300 0.018 0.000 1.151 236 P CA 0.936 64.054 63.100 0.030 0.000 0.787 236 P CB 0.369 32.095 31.700 0.043 0.000 0.788 237 K N 0.211 120.618 120.400 0.012 0.000 2.814 237 K HA 0.268 4.588 4.320 -0.001 0.000 0.205 237 K C -2.176 174.416 176.600 -0.013 0.000 1.093 237 K CA -1.698 54.594 56.287 0.008 0.000 1.035 237 K CB 0.958 33.480 32.500 0.037 0.000 1.220 237 K HN -0.194 nan 8.250 nan 0.000 0.576 238 P HA 0.009 nan 4.420 nan 0.000 0.221 238 P C -0.047 177.174 177.300 -0.132 0.000 1.155 238 P CA 0.488 63.517 63.100 -0.118 0.000 0.812 238 P CB 0.441 32.019 31.700 -0.204 0.000 0.801 239 I N 1.084 121.583 120.570 -0.119 0.000 2.436 239 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 239 I C -2.588 173.605 176.117 0.126 0.000 1.010 239 I CA -3.735 57.527 61.300 -0.064 0.000 1.098 239 I CB 1.236 39.084 38.000 -0.253 0.000 1.266 239 I HN -0.221 nan 8.210 nan 0.000 0.434 240 P HA 0.487 nan 4.420 nan 0.000 0.275 240 P C 0.389 177.876 177.300 0.311 0.000 1.228 240 P CA 0.414 63.640 63.100 0.211 0.000 0.786 240 P CB 0.923 32.734 31.700 0.186 0.000 0.927 241 G N 1.982 110.909 108.800 0.212 0.000 2.445 241 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.212 241 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.212 241 G C -0.670 174.254 174.900 0.040 0.000 1.217 241 G CA -0.227 44.963 45.100 0.150 0.000 1.002 241 G HN 0.542 nan 8.290 nan 0.000 0.574 242 D N 1.143 121.422 120.400 -0.201 0.000 2.801 242 D HA 0.466 5.105 4.640 -0.001 0.000 0.232 242 D C -0.735 175.048 176.300 -0.863 0.000 1.128 242 D CA 0.258 54.043 54.000 -0.358 0.000 1.003 242 D CB -0.520 40.053 40.800 -0.378 0.000 1.110 242 D HN 0.441 nan 8.370 nan 0.000 0.477 243 W N 0.921 122.073 121.300 -0.246 0.000 3.439 243 W HA 0.290 4.949 4.660 -0.001 0.000 0.323 243 W C -0.073 176.219 176.519 -0.378 0.000 1.174 243 W CA -1.292 55.945 57.345 -0.180 0.000 1.224 243 W CB 0.632 30.105 29.460 0.023 0.000 1.348 243 W HN -0.210 nan 8.180 nan 0.000 0.498 244 N N 1.125 119.830 118.700 0.009 0.000 2.345 244 N HA 0.237 4.977 4.740 -0.001 0.000 0.243 244 N C 0.547 176.050 175.510 -0.011 0.000 1.246 244 N CA 0.877 53.905 53.050 -0.038 0.000 0.863 244 N CB 0.583 39.108 38.487 0.065 0.000 1.096 244 N HN 0.619 nan 8.380 nan 0.000 0.446 245 G N -0.664 108.134 108.800 -0.003 0.000 2.543 245 G HA2 0.651 4.611 3.960 -0.001 0.000 0.290 245 G HA3 0.651 4.611 3.960 -0.001 0.000 0.290 245 G C -1.139 173.765 174.900 0.006 0.000 1.310 245 G CA -0.301 44.806 45.100 0.012 0.000 1.025 245 G HN 0.661 nan 8.290 nan 0.000 0.502 246 A N -1.188 121.631 122.820 -0.002 0.000 2.374 246 A HA 0.859 5.179 4.320 -0.001 0.000 0.305 246 A C 0.126 177.692 177.584 -0.029 0.000 1.053 246 A CA 0.100 52.118 52.037 -0.030 0.000 0.726 246 A CB 1.637 20.615 19.000 -0.037 0.000 1.229 246 A HN 1.519 nan 8.150 nan 0.000 0.431 247 G N -0.377 108.365 108.800 -0.096 0.000 2.816 247 G HA2 0.709 4.668 3.960 -0.001 0.000 0.288 247 G HA3 0.709 4.668 3.960 -0.001 0.000 0.288 247 G C -0.415 174.340 174.900 -0.242 0.000 1.334 247 G CA -0.042 44.986 45.100 -0.119 0.000 0.978 247 G HN 1.710 nan 8.290 nan 0.000 0.493 248 A N 0.276 122.977 122.820 -0.198 0.000 3.204 248 A HA 0.537 4.856 4.320 -0.001 0.000 0.327 248 A C -0.057 177.447 177.584 -0.134 0.000 0.998 248 A CA -0.562 51.336 52.037 -0.232 0.000 0.891 248 A CB -0.809 18.046 19.000 -0.242 0.000 1.061 248 A HN 0.722 nan 8.150 nan 0.000 0.478 249 H N 0.914 119.932 119.070 -0.086 0.000 3.094 249 H HA 0.125 4.680 4.556 -0.001 0.000 0.320 249 H C 0.072 175.365 175.328 -0.059 0.000 1.000 249 H CA 0.677 56.699 56.048 -0.044 0.000 1.413 249 H CB 0.492 30.257 29.762 0.005 0.000 1.405 249 H HN 0.388 nan 8.280 nan 0.000 0.586 250 T N 4.853 119.457 114.554 0.084 0.000 2.756 250 T HA 0.149 4.499 4.350 -0.001 0.000 0.290 250 T C 0.269 175.013 174.700 0.074 0.000 0.985 250 T CA -1.036 61.098 62.100 0.056 0.000 0.955 250 T CB 0.340 69.220 68.868 0.021 0.000 0.930 250 T HN 0.555 nan 8.240 nan 0.000 0.451 251 N N 2.650 121.391 118.700 0.068 0.000 2.498 251 N HA 0.376 5.115 4.740 -0.001 0.000 0.287 251 N C -1.189 174.352 175.510 0.051 0.000 1.097 251 N CA -0.370 52.695 53.050 0.025 0.000 0.973 251 N CB 1.888 40.321 38.487 -0.091 0.000 1.153 251 N HN 0.684 nan 8.380 nan 0.000 0.472 252 Y N 0.173 120.315 120.300 -0.263 0.000 2.513 252 Y HA 0.337 4.887 4.550 -0.001 0.000 0.340 252 Y C -1.052 174.742 175.900 -0.177 0.000 1.055 252 Y CA -0.624 57.273 58.100 -0.338 0.000 1.020 252 Y CB 1.469 39.616 38.460 -0.523 0.000 1.301 252 Y HN 0.636 nan 8.280 nan 0.000 0.453 253 S N 2.434 117.766 115.700 -0.614 0.000 2.537 253 S HA 0.661 5.130 4.470 -0.001 0.000 0.270 253 S C -0.993 173.185 174.600 -0.705 0.000 1.142 253 S CA -0.539 57.356 58.200 -0.509 0.000 0.870 253 S CB 1.562 64.701 63.200 -0.102 0.000 1.112 253 S HN 0.849 nan 8.310 nan 0.000 0.466 254 T N -0.750 113.484 114.554 -0.533 0.000 2.945 254 T HA 0.570 4.920 4.350 -0.001 0.000 0.286 254 T C 0.960 175.458 174.700 -0.336 0.000 1.025 254 T CA -0.401 61.471 62.100 -0.380 0.000 1.039 254 T CB 1.471 70.212 68.868 -0.212 0.000 1.068 254 T HN 0.683 nan 8.240 nan 0.000 0.497 255 E N 1.547 121.564 120.200 -0.305 0.000 2.095 255 E HA -0.250 4.099 4.350 -0.001 0.000 0.212 255 E C 2.180 178.666 176.600 -0.189 0.000 1.044 255 E CA 2.711 58.948 56.400 -0.272 0.000 0.857 255 E CB -0.813 28.785 29.700 -0.170 0.000 0.764 255 E HN 0.807 nan 8.360 nan 0.000 0.462 256 S N -0.860 114.765 115.700 -0.124 0.000 2.474 256 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 256 S C 2.049 176.609 174.600 -0.068 0.000 0.997 256 S CA 1.262 59.416 58.200 -0.077 0.000 0.949 256 S CB -0.265 62.909 63.200 -0.044 0.000 0.766 256 S HN 0.258 nan 8.310 nan 0.000 0.517 257 M N 1.408 120.953 119.600 -0.092 0.000 2.288 257 M HA 0.058 4.538 4.480 -0.001 0.000 0.266 257 M C 2.113 178.386 176.300 -0.046 0.000 1.072 257 M CA 0.985 56.258 55.300 -0.046 0.000 1.132 257 M CB -0.133 32.447 32.600 -0.034 0.000 1.386 257 M HN 0.414 nan 8.290 nan 0.000 0.432 258 R N -0.230 120.202 120.500 -0.112 0.000 2.334 258 R HA 0.232 4.572 4.340 -0.001 0.000 0.216 258 R C 0.612 176.865 176.300 -0.077 0.000 0.905 258 R CA 0.043 56.084 56.100 -0.099 0.000 1.064 258 R CB 0.087 30.273 30.300 -0.189 0.000 1.046 258 R HN 0.147 nan 8.270 nan 0.000 0.508 259 K N 1.393 121.751 120.400 -0.071 0.000 2.177 259 K HA 0.116 4.436 4.320 -0.001 0.000 0.238 259 K C -0.420 176.169 176.600 -0.019 0.000 1.015 259 K CA -0.773 55.486 56.287 -0.046 0.000 0.922 259 K CB 1.008 33.477 32.500 -0.053 0.000 1.127 259 K HN -0.224 nan 8.250 nan 0.000 0.469 260 E N 0.095 120.289 120.200 -0.010 0.000 2.608 260 E HA -0.007 4.342 4.350 -0.001 0.000 0.259 260 E C 0.094 176.701 176.600 0.011 0.000 0.951 260 E CA 1.702 58.104 56.400 0.003 0.000 0.945 260 E CB 0.093 29.794 29.700 0.003 0.000 0.916 260 E HN 0.702 nan 8.360 nan 0.000 0.477 261 G N 3.172 111.989 108.800 0.029 0.000 2.356 261 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.296 261 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.296 261 G C 0.913 175.843 174.900 0.049 0.000 1.022 261 G CA 0.582 45.711 45.100 0.048 0.000 0.961 261 G HN 0.747 nan 8.290 nan 0.000 0.510 262 G N -0.797 108.035 108.800 0.054 0.000 2.484 262 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.218 262 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.218 262 G C 1.324 176.290 174.900 0.111 0.000 1.130 262 G CA 1.302 46.433 45.100 0.051 0.000 0.784 262 G HN 0.563 nan 8.290 nan 0.000 0.543 263 Y N 1.905 122.191 120.300 -0.023 0.000 2.256 263 Y HA -0.118 4.431 4.550 -0.001 0.000 0.288 263 Y C 2.552 178.422 175.900 -0.049 0.000 1.155 263 Y CA 1.242 59.325 58.100 -0.028 0.000 1.203 263 Y CB -0.043 38.412 38.460 -0.008 0.000 0.980 263 Y HN 0.205 nan 8.280 nan 0.000 0.530 264 E N -0.450 119.732 120.200 -0.030 0.000 2.077 264 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 264 E C 2.448 178.981 176.600 -0.113 0.000 0.989 264 E CA 1.563 57.888 56.400 -0.125 0.000 0.800 264 E CB -0.691 28.968 29.700 -0.069 0.000 0.746 264 E HN 0.408 nan 8.360 nan 0.000 0.452 265 V N 1.387 121.271 119.914 -0.051 0.000 2.407 265 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 265 V C 2.450 178.503 176.094 -0.067 0.000 1.055 265 V CA 1.239 63.514 62.300 -0.042 0.000 1.049 265 V CB -0.574 31.244 31.823 -0.009 0.000 0.662 265 V HN 0.141 nan 8.190 nan 0.000 0.455 266 I N -0.008 120.527 120.570 -0.058 0.000 2.113 266 I HA -0.264 3.906 4.170 -0.001 0.000 0.238 266 I C 2.675 178.572 176.117 -0.367 0.000 1.070 266 I CA 1.824 63.047 61.300 -0.128 0.000 1.332 266 I CB -0.426 37.613 38.000 0.065 0.000 1.044 266 I HN 0.237 nan 8.210 nan 0.000 0.402 267 K N 0.766 120.925 120.400 -0.402 0.000 2.074 267 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 267 K C 2.189 178.556 176.600 -0.388 0.000 1.048 267 K CA 1.654 57.621 56.287 -0.534 0.000 0.926 267 K CB -0.326 31.900 32.500 -0.455 0.000 0.713 267 K HN 0.360 nan 8.250 nan 0.000 0.444 268 A N 1.398 124.070 122.820 -0.246 0.000 1.930 268 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 268 A C 2.356 179.856 177.584 -0.141 0.000 1.175 268 A CA 1.613 53.554 52.037 -0.159 0.000 0.627 268 A CB -0.527 18.414 19.000 -0.097 0.000 0.815 268 A HN 0.328 nan 8.150 nan 0.000 0.443 269 A N 0.225 122.953 122.820 -0.154 0.000 1.873 269 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 269 A C 2.090 179.550 177.584 -0.206 0.000 1.186 269 A CA 1.441 53.423 52.037 -0.092 0.000 0.616 269 A CB -0.647 18.355 19.000 0.004 0.000 0.823 269 A HN 0.475 nan 8.150 nan 0.000 0.442 270 I N -0.580 119.720 120.570 -0.451 0.000 2.151 270 I HA -0.305 3.865 4.170 -0.001 0.000 0.243 270 I C 2.590 178.524 176.117 -0.305 0.000 1.080 270 I CA 1.894 62.926 61.300 -0.447 0.000 1.339 270 I CB -0.374 37.156 38.000 -0.783 0.000 1.039 270 I HN 0.327 nan 8.210 nan 0.000 0.409 271 E N 1.489 121.516 120.200 -0.287 0.000 2.070 271 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 271 E C 2.080 178.589 176.600 -0.152 0.000 1.004 271 E CA 1.628 57.908 56.400 -0.199 0.000 0.805 271 E CB -0.086 29.532 29.700 -0.135 0.000 0.744 271 E HN 0.328 nan 8.360 nan 0.000 0.451 272 K N -0.205 120.157 120.400 -0.062 0.000 2.097 272 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 272 K C 2.350 178.903 176.600 -0.079 0.000 1.049 272 K CA 1.058 57.401 56.287 0.093 0.000 0.933 272 K CB -0.246 32.382 32.500 0.213 0.000 0.717 272 K HN 0.218 nan 8.250 nan 0.000 0.442 273 L N 1.268 122.387 121.223 -0.173 0.000 2.093 273 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 273 L C 2.639 179.207 176.870 -0.504 0.000 1.085 273 L CA 1.164 55.848 54.840 -0.260 0.000 0.755 273 L CB -0.316 41.745 42.059 0.004 0.000 0.904 273 L HN 0.173 nan 8.230 nan 0.000 0.435 274 K N 0.484 120.375 120.400 -0.849 0.000 2.152 274 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 274 K C 2.001 178.295 176.600 -0.510 0.000 1.048 274 K CA 1.264 56.816 56.287 -1.226 0.000 0.933 274 K CB -0.012 31.924 32.500 -0.940 0.000 0.721 274 K HN 0.291 nan 8.250 nan 0.000 0.447 275 L N -0.164 120.881 121.223 -0.297 0.000 2.240 275 L HA -0.021 4.319 4.340 -0.001 0.000 0.211 275 L C 1.637 178.402 176.870 -0.175 0.000 1.106 275 L CA 0.677 55.443 54.840 -0.123 0.000 0.793 275 L CB -0.003 42.111 42.059 0.091 0.000 0.927 275 L HN 0.032 nan 8.230 nan 0.000 0.446 276 R N -1.433 118.869 120.500 -0.330 0.000 2.633 276 R HA 0.074 4.414 4.340 -0.001 0.000 0.348 276 R C 1.418 177.526 176.300 -0.321 0.000 1.100 276 R CA -0.147 55.709 56.100 -0.408 0.000 1.068 276 R CB -0.018 29.862 30.300 -0.700 0.000 1.351 276 R HN 0.321 nan 8.270 nan 0.000 0.575 277 H N 1.878 120.791 119.070 -0.262 0.000 2.267 277 H HA -0.166 4.390 4.556 -0.001 0.000 0.297 277 H C 1.575 176.863 175.328 -0.066 0.000 1.080 277 H CA 1.940 57.932 56.048 -0.094 0.000 1.278 277 H CB 0.503 30.301 29.762 0.060 0.000 1.365 277 H HN -0.039 nan 8.280 nan 0.000 0.489 278 K N 0.485 120.922 120.400 0.062 0.000 2.077 278 K HA -0.186 4.133 4.320 -0.001 0.000 0.213 278 K C 2.234 178.786 176.600 -0.080 0.000 1.051 278 K CA 2.375 58.667 56.287 0.009 0.000 0.929 278 K CB -0.066 32.457 32.500 0.038 0.000 0.715 278 K HN 0.598 nan 8.250 nan 0.000 0.451 279 E N -1.460 118.688 120.200 -0.087 0.000 2.318 279 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 279 E C 1.792 178.347 176.600 -0.076 0.000 0.998 279 E CA 0.860 57.218 56.400 -0.070 0.000 0.859 279 E CB -0.355 29.304 29.700 -0.068 0.000 0.812 279 E HN 0.569 nan 8.360 nan 0.000 0.492 280 H N 0.891 119.744 119.070 -0.363 0.000 2.299 280 H HA -0.023 4.533 4.556 -0.001 0.000 0.302 280 H C 2.193 177.058 175.328 -0.772 0.000 1.078 280 H CA 0.976 56.642 56.048 -0.637 0.000 1.323 280 H CB 0.258 29.557 29.762 -0.771 0.000 1.381 280 H HN 0.062 nan 8.280 nan 0.000 0.498 281 I N 1.283 121.555 120.570 -0.496 0.000 2.145 281 I HA -0.290 3.879 4.170 -0.001 0.000 0.244 281 I C 2.782 178.834 176.117 -0.109 0.000 1.075 281 I CA 1.292 62.410 61.300 -0.303 0.000 1.332 281 I CB -1.386 36.455 38.000 -0.265 0.000 1.033 281 I HN 0.221 nan 8.210 nan 0.000 0.410 282 A N 0.116 122.879 122.820 -0.096 0.000 2.076 282 A HA -0.017 4.303 4.320 -0.001 0.000 0.220 282 A C 2.164 179.752 177.584 0.007 0.000 1.160 282 A CA 1.883 53.903 52.037 -0.028 0.000 0.653 282 A CB -0.495 18.488 19.000 -0.028 0.000 0.801 282 A HN 0.471 nan 8.150 nan 0.000 0.455 283 A N -2.923 119.901 122.820 0.007 0.000 2.508 283 A HA 0.416 4.735 4.320 -0.001 0.000 0.257 283 A C 0.934 178.648 177.584 0.216 0.000 1.226 283 A CA -0.320 51.761 52.037 0.073 0.000 0.947 283 A CB -0.205 18.812 19.000 0.028 0.000 1.079 283 A HN 0.537 nan 8.150 nan 0.000 0.531 284 Y N 0.896 121.169 120.300 -0.045 0.000 2.496 284 Y HA 0.343 4.893 4.550 -0.001 0.000 0.313 284 Y C 1.274 177.163 175.900 -0.018 0.000 1.184 284 Y CA 0.195 58.272 58.100 -0.038 0.000 1.275 284 Y CB 0.114 38.559 38.460 -0.025 0.000 1.103 284 Y HN 0.506 nan 8.280 nan 0.000 0.513 285 G N 1.871 110.742 108.800 0.118 0.000 2.788 285 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 285 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 285 G C -0.841 174.101 174.900 0.070 0.000 1.147 285 G CA -0.853 44.285 45.100 0.064 0.000 0.755 285 G HN 0.358 nan 8.290 nan 0.000 0.634 286 E N 0.806 121.042 120.200 0.058 0.000 2.313 286 E HA 0.604 4.954 4.350 -0.001 0.000 0.272 286 E C 1.150 177.782 176.600 0.054 0.000 1.038 286 E CA -0.315 56.118 56.400 0.056 0.000 0.863 286 E CB 1.582 31.312 29.700 0.050 0.000 1.060 286 E HN 2.419 nan 8.360 nan 0.000 0.402 287 G N 2.830 111.662 108.800 0.053 0.000 2.175 287 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.244 287 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.244 287 G C 0.742 175.677 174.900 0.059 0.000 0.982 287 G CA 0.369 45.501 45.100 0.053 0.000 0.641 287 G HN 0.746 nan 8.290 nan 0.000 0.527 288 N N 0.435 119.175 118.700 0.067 0.000 2.272 288 N HA -0.096 4.643 4.740 -0.001 0.000 0.185 288 N C 1.992 177.550 175.510 0.080 0.000 1.014 288 N CA 1.556 54.653 53.050 0.079 0.000 0.870 288 N CB -0.060 38.484 38.487 0.096 0.000 0.975 288 N HN 0.665 nan 8.380 nan 0.000 0.433 289 E N 0.474 120.717 120.200 0.072 0.000 2.160 289 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 289 E C 1.596 178.240 176.600 0.073 0.000 0.991 289 E CA 1.024 57.466 56.400 0.071 0.000 0.810 289 E CB -0.078 29.660 29.700 0.062 0.000 0.742 289 E HN 0.389 nan 8.360 nan 0.000 0.466 290 R N 0.142 120.684 120.500 0.070 0.000 2.193 290 R HA 0.115 4.455 4.340 -0.001 0.000 0.213 290 R C 2.298 178.646 176.300 0.080 0.000 1.055 290 R CA 0.842 56.985 56.100 0.071 0.000 0.995 290 R CB -0.064 30.274 30.300 0.063 0.000 0.893 290 R HN 0.100 nan 8.270 nan 0.000 0.459 291 R N 1.080 121.629 120.500 0.081 0.000 2.055 291 R HA 0.085 4.425 4.340 -0.001 0.000 0.221 291 R C 0.356 176.721 176.300 0.109 0.000 1.154 291 R CA 0.424 56.578 56.100 0.090 0.000 0.975 291 R CB 0.007 30.357 30.300 0.082 0.000 0.869 291 R HN 0.027 nan 8.270 nan 0.000 0.437 292 L N 2.940 124.226 121.223 0.105 0.000 2.536 292 L HA 0.093 4.433 4.340 -0.001 0.000 0.282 292 L C 0.576 177.504 176.870 0.096 0.000 1.174 292 L CA -0.021 54.884 54.840 0.108 0.000 0.989 292 L CB 0.966 43.096 42.059 0.119 0.000 1.311 292 L HN 0.496 nan 8.230 nan 0.000 0.455 293 T N -3.378 111.232 114.554 0.093 0.000 2.975 293 T HA 0.283 4.633 4.350 -0.001 0.000 0.257 293 T C 1.332 176.059 174.700 0.046 0.000 1.003 293 T CA 0.377 62.522 62.100 0.076 0.000 0.932 293 T CB 1.019 69.944 68.868 0.095 0.000 1.087 293 T HN 0.636 nan 8.240 nan 0.000 0.512 294 G N 1.522 110.346 108.800 0.040 0.000 2.232 294 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.226 294 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.226 294 G C 0.207 175.091 174.900 -0.026 0.000 0.996 294 G CA -0.134 44.970 45.100 0.007 0.000 0.626 294 G HN 0.692 nan 8.290 nan 0.000 0.509 295 R N -0.565 119.910 120.500 -0.042 0.000 2.691 295 R HA 0.621 4.961 4.340 -0.001 0.000 0.259 295 R C 0.743 176.992 176.300 -0.084 0.000 1.048 295 R CA -0.496 55.502 56.100 -0.170 0.000 1.086 295 R CB 0.327 30.414 30.300 -0.355 0.000 1.166 295 R HN 0.384 nan 8.270 nan 0.000 0.526 296 H N 1.417 120.484 119.070 -0.004 0.000 2.770 296 H HA -0.160 4.395 4.556 -0.001 0.000 0.309 296 H C -0.683 174.657 175.328 0.020 0.000 1.206 296 H CA 1.115 57.167 56.048 0.008 0.000 1.147 296 H CB -1.562 28.218 29.762 0.029 0.000 1.422 296 H HN 0.878 nan 8.280 nan 0.000 0.420 297 E N -1.911 118.330 120.200 0.068 0.000 2.694 297 E HA -0.186 4.163 4.350 -0.001 0.000 0.272 297 E C 0.279 176.921 176.600 0.070 0.000 1.040 297 E CA 0.996 57.427 56.400 0.051 0.000 0.809 297 E CB -1.452 28.281 29.700 0.055 0.000 1.389 297 E HN 0.775 nan 8.360 nan 0.000 0.413 298 T N -3.173 111.422 114.554 0.068 0.000 2.926 298 T HA 0.805 5.155 4.350 -0.001 0.000 0.289 298 T C -0.120 174.603 174.700 0.039 0.000 1.054 298 T CA -0.418 61.726 62.100 0.073 0.000 1.015 298 T CB 2.399 71.330 68.868 0.105 0.000 1.167 298 T HN 0.372 nan 8.240 nan 0.000 0.526 299 A N 0.748 123.593 122.820 0.041 0.000 2.325 299 A HA 0.643 4.963 4.320 -0.001 0.000 0.333 299 A C -0.157 177.460 177.584 0.055 0.000 1.155 299 A CA -0.708 51.343 52.037 0.023 0.000 0.814 299 A CB 0.593 19.586 19.000 -0.013 0.000 1.206 299 A HN 0.998 nan 8.150 nan 0.000 0.482 300 D N 0.877 121.303 120.400 0.043 0.000 2.525 300 D HA 0.061 4.700 4.640 -0.001 0.000 0.235 300 D C 1.240 177.604 176.300 0.107 0.000 1.137 300 D CA 0.361 54.398 54.000 0.063 0.000 0.868 300 D CB 0.254 41.079 40.800 0.041 0.000 1.180 300 D HN 0.368 nan 8.370 nan 0.000 0.465 301 I N 2.023 122.671 120.570 0.129 0.000 2.264 301 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 301 I C 1.789 178.069 176.117 0.271 0.000 1.111 301 I CA 0.869 62.285 61.300 0.192 0.000 1.382 301 I CB -0.483 37.600 38.000 0.139 0.000 1.060 301 I HN 0.359 nan 8.210 nan 0.000 0.418 302 N N 0.602 119.395 118.700 0.156 0.000 2.300 302 N HA -0.031 4.709 4.740 -0.001 0.000 0.179 302 N C 1.113 176.650 175.510 0.045 0.000 1.016 302 N CA 1.379 54.503 53.050 0.123 0.000 0.876 302 N CB -0.296 38.237 38.487 0.076 0.000 0.979 302 N HN 0.554 nan 8.380 nan 0.000 0.432 303 T N -1.837 112.721 114.554 0.006 0.000 2.918 303 T HA 0.435 4.784 4.350 -0.001 0.000 0.283 303 T C -0.365 174.227 174.700 -0.180 0.000 1.001 303 T CA -0.783 61.285 62.100 -0.054 0.000 1.041 303 T CB 1.406 70.266 68.868 -0.014 0.000 1.028 303 T HN 0.035 nan 8.240 nan 0.000 0.511 304 F N 1.890 121.638 119.950 -0.338 0.000 2.469 304 F HA 0.623 5.149 4.527 -0.001 0.000 0.332 304 F C -0.231 175.542 175.800 -0.044 0.000 1.103 304 F CA -0.284 57.548 58.000 -0.281 0.000 0.979 304 F CB 1.629 40.426 39.000 -0.339 0.000 1.137 304 F HN 1.002 nan 8.300 nan 0.000 0.463 305 S N 5.494 120.962 115.700 -0.386 0.000 2.579 305 S HA 0.681 5.151 4.470 -0.001 0.000 0.272 305 S C -1.584 172.957 174.600 -0.098 0.000 1.141 305 S CA -0.854 57.301 58.200 -0.075 0.000 0.843 305 S CB 2.060 65.216 63.200 -0.072 0.000 1.122 305 S HN 0.978 nan 8.310 nan 0.000 0.468 306 W N 0.288 121.555 121.300 -0.056 0.000 3.062 306 W HA 0.834 5.493 4.660 -0.001 0.000 0.336 306 W C -0.625 175.901 176.519 0.012 0.000 1.224 306 W CA -0.781 56.548 57.345 -0.026 0.000 1.159 306 W CB 0.966 30.468 29.460 0.069 0.000 1.454 306 W HN 1.296 nan 8.180 nan 0.000 0.569 307 G N -0.281 108.527 108.800 0.014 0.000 2.488 307 G HA2 0.411 4.370 3.960 -0.001 0.000 0.301 307 G HA3 0.411 4.370 3.960 -0.001 0.000 0.301 307 G C -1.147 173.808 174.900 0.091 0.000 1.339 307 G CA -0.219 44.756 45.100 -0.209 0.000 0.803 307 G HN 0.465 nan 8.290 nan 0.000 0.482 308 V N 0.526 120.455 119.914 0.024 0.000 2.300 308 V HA 0.321 4.440 4.120 -0.001 0.000 0.233 308 V C 2.538 178.673 176.094 0.068 0.000 1.052 308 V CA 2.048 64.409 62.300 0.102 0.000 1.026 308 V CB -0.274 31.597 31.823 0.080 0.000 0.661 308 V HN 1.149 nan 8.190 nan 0.000 0.470 309 A N 0.638 123.473 122.820 0.025 0.000 2.640 309 A HA 0.264 4.584 4.320 -0.001 0.000 0.282 309 A C 0.507 178.095 177.584 0.007 0.000 1.357 309 A CA -0.071 51.977 52.037 0.019 0.000 0.946 309 A CB -0.825 18.179 19.000 0.007 0.000 1.065 309 A HN 0.441 nan 8.150 nan 0.000 0.541 310 N N 0.688 119.393 118.700 0.009 0.000 2.469 310 N HA 0.181 4.921 4.740 -0.001 0.000 0.239 310 N C 0.729 176.233 175.510 -0.010 0.000 1.053 310 N CA -0.227 52.815 53.050 -0.013 0.000 0.937 310 N CB 0.332 38.798 38.487 -0.035 0.000 1.163 310 N HN 0.339 nan 8.380 nan 0.000 0.509 311 R N 1.576 122.064 120.500 -0.019 0.000 2.316 311 R HA 0.065 4.405 4.340 -0.001 0.000 0.202 311 R C 1.375 177.660 176.300 -0.025 0.000 1.029 311 R CA 0.691 56.777 56.100 -0.025 0.000 1.018 311 R CB 0.236 30.523 30.300 -0.023 0.000 0.888 311 R HN 0.516 nan 8.270 nan 0.000 0.471 312 G N -0.184 108.598 108.800 -0.030 0.000 2.985 312 G HA2 0.177 4.137 3.960 -0.001 0.000 0.209 312 G HA3 0.177 4.137 3.960 -0.001 0.000 0.209 312 G C 0.184 175.063 174.900 -0.036 0.000 1.165 312 G CA 0.106 45.187 45.100 -0.031 0.000 0.776 312 G HN 0.273 nan 8.290 nan 0.000 0.541 313 A N -0.553 122.244 122.820 -0.037 0.000 2.281 313 A HA 0.705 5.024 4.320 -0.001 0.000 0.329 313 A C 1.406 178.951 177.584 -0.066 0.000 1.122 313 A CA -0.015 51.990 52.037 -0.053 0.000 0.850 313 A CB 1.151 20.133 19.000 -0.031 0.000 1.207 313 A HN 0.046 nan 8.150 nan 0.000 0.495 314 S N -1.112 114.491 115.700 -0.162 0.000 2.387 314 S HA 0.070 4.539 4.470 -0.001 0.000 0.226 314 S C 0.569 175.105 174.600 -0.106 0.000 1.026 314 S CA 0.987 59.063 58.200 -0.207 0.000 0.972 314 S CB -0.086 62.794 63.200 -0.533 0.000 0.814 314 S HN 0.506 nan 8.310 nan 0.000 0.477 315 V N 1.048 120.927 119.914 -0.057 0.000 2.823 315 V HA 0.548 4.667 4.120 -0.001 0.000 0.312 315 V C -0.304 175.929 176.094 0.232 0.000 1.072 315 V CA -1.000 61.404 62.300 0.174 0.000 0.937 315 V CB 2.027 34.028 31.823 0.297 0.000 1.013 315 V HN 0.221 nan 8.190 nan 0.000 0.430 316 R N 2.430 123.080 120.500 0.249 0.000 2.621 316 R HA 0.805 5.145 4.340 -0.001 0.000 0.292 316 R C -2.139 174.324 176.300 0.271 0.000 0.969 316 R CA -0.445 55.790 56.100 0.224 0.000 0.887 316 R CB 2.209 32.576 30.300 0.112 0.000 1.180 316 R HN 0.490 nan 8.270 nan 0.000 0.450 317 V N 3.515 123.587 119.914 0.264 0.000 2.357 317 V HA 0.421 4.541 4.120 -0.001 0.000 0.284 317 V C 0.789 176.915 176.094 0.053 0.000 1.018 317 V CA -0.670 61.743 62.300 0.189 0.000 0.841 317 V CB 1.390 33.381 31.823 0.279 0.000 0.991 317 V HN 0.982 nan 8.190 nan 0.000 0.437 318 G N 3.890 112.646 108.800 -0.074 0.000 2.368 318 G HA2 0.034 3.993 3.960 -0.001 0.000 0.233 318 G HA3 0.034 3.993 3.960 -0.001 0.000 0.233 318 G C 0.996 175.839 174.900 -0.096 0.000 1.267 318 G CA -0.231 44.809 45.100 -0.100 0.000 0.873 318 G HN 0.641 nan 8.290 nan 0.000 0.539 319 R N 1.003 121.474 120.500 -0.048 0.000 2.113 319 R HA -0.136 4.204 4.340 -0.001 0.000 0.244 319 R C 2.276 178.526 176.300 -0.083 0.000 1.142 319 R CA 1.675 57.745 56.100 -0.049 0.000 0.953 319 R CB -0.690 29.599 30.300 -0.019 0.000 0.860 319 R HN 0.870 nan 8.270 nan 0.000 0.438 320 E N -0.229 119.925 120.200 -0.076 0.000 2.049 320 E HA -0.193 4.157 4.350 -0.001 0.000 0.198 320 E C 1.767 178.288 176.600 -0.133 0.000 1.007 320 E CA 2.179 58.534 56.400 -0.076 0.000 0.809 320 E CB -0.028 29.652 29.700 -0.034 0.000 0.749 320 E HN 0.470 nan 8.360 nan 0.000 0.450 321 T N -1.284 113.141 114.554 -0.215 0.000 2.995 321 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 321 T C 1.724 176.186 174.700 -0.396 0.000 1.091 321 T CA 1.300 63.239 62.100 -0.269 0.000 1.128 321 T CB 0.032 68.698 68.868 -0.338 0.000 0.891 321 T HN 0.197 nan 8.240 nan 0.000 0.492 322 E N 0.612 120.564 120.200 -0.413 0.000 2.047 322 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 322 E C 2.325 178.734 176.600 -0.318 0.000 0.987 322 E CA 0.942 56.999 56.400 -0.571 0.000 0.799 322 E CB -0.274 29.256 29.700 -0.284 0.000 0.752 322 E HN 0.683 nan 8.360 nan 0.000 0.449 323 Q N 0.007 119.705 119.800 -0.171 0.000 2.291 323 Q HA -0.073 4.267 4.340 -0.001 0.000 0.205 323 Q C 1.045 177.001 176.000 -0.073 0.000 0.970 323 Q CA 0.975 56.727 55.803 -0.086 0.000 0.876 323 Q CB 0.046 28.752 28.738 -0.054 0.000 0.935 323 Q HN 0.347 nan 8.270 nan 0.000 0.455 324 N N -1.427 117.211 118.700 -0.103 0.000 2.236 324 N HA 0.075 4.815 4.740 -0.001 0.000 0.196 324 N C 0.583 176.059 175.510 -0.057 0.000 1.114 324 N CA 0.306 53.319 53.050 -0.063 0.000 0.859 324 N CB 0.745 39.203 38.487 -0.049 0.000 0.982 324 N HN 0.307 nan 8.380 nan 0.000 0.493 325 G N 2.325 111.066 108.800 -0.098 0.000 2.200 325 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.268 325 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.268 325 G C -0.058 174.854 174.900 0.020 0.000 0.986 325 G CA 1.263 46.357 45.100 -0.010 0.000 0.677 325 G HN 0.534 nan 8.290 nan 0.000 0.532 326 K N -2.276 118.093 120.400 -0.052 0.000 2.550 326 K HA 0.729 5.048 4.320 -0.001 0.000 0.252 326 K C 0.238 176.813 176.600 -0.043 0.000 0.943 326 K CA -0.468 55.810 56.287 -0.016 0.000 0.806 326 K CB 1.779 34.279 32.500 -0.001 0.000 1.289 326 K HN 1.189 nan 8.250 nan 0.000 0.435 327 G N 1.632 110.427 108.800 -0.009 0.000 2.570 327 G HA2 0.255 4.215 3.960 -0.001 0.000 0.072 327 G HA3 0.255 4.215 3.960 -0.001 0.000 0.072 327 G C -1.917 173.062 174.900 0.133 0.000 1.030 327 G CA 0.112 45.225 45.100 0.022 0.000 1.277 327 G HN 0.897 nan 8.290 nan 0.000 0.559 328 Y N -0.494 119.868 120.300 0.103 0.000 2.609 328 Y HA 0.808 5.358 4.550 -0.001 0.000 0.336 328 Y C -1.008 175.039 175.900 0.244 0.000 1.129 328 Y CA -2.277 55.902 58.100 0.131 0.000 1.040 328 Y CB 0.888 39.380 38.460 0.053 0.000 1.310 328 Y HN 1.017 nan 8.280 nan 0.000 0.460 329 F N -0.533 119.607 119.950 0.317 0.000 2.598 329 F HA 0.768 5.294 4.527 -0.001 0.000 0.327 329 F C -0.791 175.237 175.800 0.379 0.000 1.057 329 F CA -1.227 56.928 58.000 0.258 0.000 0.957 329 F CB 2.226 41.337 39.000 0.185 0.000 1.278 329 F HN 0.698 nan 8.300 nan 0.000 0.484 330 E N 1.737 122.147 120.200 0.350 0.000 2.114 330 E HA 0.114 4.463 4.350 -0.001 0.000 0.266 330 E C -1.662 175.080 176.600 0.236 0.000 0.896 330 E CA -0.695 55.832 56.400 0.212 0.000 0.750 330 E CB 0.972 30.787 29.700 0.191 0.000 1.121 330 E HN 0.704 nan 8.360 nan 0.000 0.413 331 D N 4.289 124.803 120.400 0.190 0.000 2.352 331 D HA 0.071 4.710 4.640 -0.001 0.000 0.245 331 D C 0.393 176.789 176.300 0.161 0.000 1.224 331 D CA -0.074 54.082 54.000 0.260 0.000 0.879 331 D CB 0.544 41.535 40.800 0.317 0.000 1.057 331 D HN 0.458 nan 8.370 nan 0.000 0.491 332 R N 2.946 123.504 120.500 0.097 0.000 2.320 332 R HA 0.157 4.496 4.340 -0.001 0.000 0.211 332 R C 1.488 177.887 176.300 0.164 0.000 0.931 332 R CA 0.005 56.108 56.100 0.005 0.000 1.071 332 R CB 0.540 30.733 30.300 -0.178 0.000 1.025 332 R HN 0.288 nan 8.270 nan 0.000 0.495 333 R N 0.722 121.360 120.500 0.230 0.000 2.127 333 R HA 0.046 4.385 4.340 -0.001 0.000 0.217 333 R C -1.687 174.774 176.300 0.270 0.000 1.074 333 R CA 0.140 56.428 56.100 0.313 0.000 0.991 333 R CB -0.907 29.672 30.300 0.466 0.000 0.895 333 R HN 0.138 nan 8.270 nan 0.000 0.450 334 P HA 0.061 nan 4.420 nan 0.000 0.271 334 P C -0.853 176.398 177.300 -0.081 0.000 1.216 334 P CA 0.136 63.060 63.100 -0.292 0.000 0.771 334 P CB 1.190 32.520 31.700 -0.618 0.000 0.864 335 A N 2.542 125.336 122.820 -0.043 0.000 2.313 335 A HA 0.279 4.599 4.320 -0.001 0.000 0.261 335 A C 1.578 179.117 177.584 -0.074 0.000 1.090 335 A CA 0.244 52.270 52.037 -0.019 0.000 0.807 335 A CB -0.310 18.704 19.000 0.023 0.000 1.055 335 A HN 0.587 nan 8.150 nan 0.000 0.492 336 S N 0.533 116.209 115.700 -0.040 0.000 2.440 336 S HA -0.178 4.292 4.470 -0.001 0.000 0.238 336 S C 0.907 175.474 174.600 -0.054 0.000 1.010 336 S CA 1.319 59.499 58.200 -0.033 0.000 0.972 336 S CB -0.533 62.712 63.200 0.074 0.000 0.774 336 S HN 0.887 nan 8.310 nan 0.000 0.501 337 N N 1.215 119.897 118.700 -0.031 0.000 2.276 337 N HA 0.121 4.861 4.740 -0.001 0.000 0.212 337 N C 0.459 175.903 175.510 -0.110 0.000 1.127 337 N CA -0.296 52.720 53.050 -0.057 0.000 0.834 337 N CB -0.417 38.100 38.487 0.052 0.000 1.014 337 N HN 0.467 nan 8.380 nan 0.000 0.491 338 M N 1.171 120.674 119.600 -0.160 0.000 2.250 338 M HA 0.013 4.493 4.480 -0.001 0.000 0.337 338 M C -0.696 175.471 176.300 -0.222 0.000 1.161 338 M CA 0.488 55.683 55.300 -0.176 0.000 1.088 338 M CB 0.436 32.883 32.600 -0.255 0.000 1.639 338 M HN 0.009 nan 8.290 nan 0.000 0.447 339 D N 7.257 127.608 120.400 -0.082 0.000 2.316 339 D HA 0.276 4.916 4.640 -0.001 0.000 0.245 339 D C -1.832 174.402 176.300 -0.110 0.000 1.171 339 D CA -1.901 52.105 54.000 0.008 0.000 0.856 339 D CB 1.239 42.188 40.800 0.249 0.000 1.090 339 D HN 0.399 nan 8.370 nan 0.000 0.476 340 P HA -0.184 nan 4.420 nan 0.000 0.218 340 P C 1.093 178.322 177.300 -0.118 0.000 1.149 340 P CA 0.892 63.792 63.100 -0.334 0.000 0.817 340 P CB 0.160 31.534 31.700 -0.543 0.000 0.785 341 Y N 0.447 120.802 120.300 0.092 0.000 2.081 341 Y HA -0.180 4.369 4.550 -0.001 0.000 0.280 341 Y C 2.732 178.676 175.900 0.073 0.000 1.163 341 Y CA 0.752 58.931 58.100 0.133 0.000 1.135 341 Y CB -1.843 36.742 38.460 0.208 0.000 0.970 341 Y HN -0.233 nan 8.280 nan 0.000 0.498 342 V N -1.093 118.952 119.914 0.220 0.000 2.261 342 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 342 V C 2.323 178.436 176.094 0.032 0.000 1.047 342 V CA 1.734 64.099 62.300 0.108 0.000 1.015 342 V CB -0.919 30.962 31.823 0.097 0.000 0.642 342 V HN 0.238 nan 8.190 nan 0.000 0.446 343 V N -0.875 119.022 119.914 -0.028 0.000 2.427 343 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 343 V C 2.598 178.643 176.094 -0.082 0.000 1.051 343 V CA 2.502 64.749 62.300 -0.089 0.000 1.048 343 V CB -0.571 31.070 31.823 -0.304 0.000 0.666 343 V HN 0.617 nan 8.190 nan 0.000 0.456 344 T N -0.166 114.316 114.554 -0.121 0.000 2.777 344 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 344 T C 2.118 176.838 174.700 0.034 0.000 1.040 344 T CA 1.965 63.904 62.100 -0.269 0.000 1.141 344 T CB -0.144 68.412 68.868 -0.519 0.000 0.868 344 T HN 0.738 nan 8.240 nan 0.000 0.444 345 S N 0.434 116.185 115.700 0.085 0.000 2.388 345 S HA 0.027 4.497 4.470 -0.001 0.000 0.223 345 S C 2.188 176.742 174.600 -0.077 0.000 1.034 345 S CA 0.894 59.026 58.200 -0.112 0.000 0.963 345 S CB -0.633 62.444 63.200 -0.204 0.000 0.827 345 S HN 0.479 nan 8.310 nan 0.000 0.481 346 M N 1.298 120.873 119.600 -0.042 0.000 2.144 346 M HA -0.060 4.420 4.480 -0.001 0.000 0.260 346 M C 1.919 178.241 176.300 0.037 0.000 1.067 346 M CA 1.660 56.927 55.300 -0.054 0.000 1.095 346 M CB -0.454 32.041 32.600 -0.175 0.000 1.365 346 M HN 0.365 nan 8.290 nan 0.000 0.406 347 I N -0.223 120.386 120.570 0.065 0.000 2.179 347 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 347 I C 2.563 178.709 176.117 0.048 0.000 1.088 347 I CA 1.233 62.591 61.300 0.097 0.000 1.357 347 I CB -0.623 37.346 38.000 -0.052 0.000 1.051 347 I HN 0.384 nan 8.210 nan 0.000 0.409 348 A N 0.025 122.912 122.820 0.112 0.000 1.908 348 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 348 A C 2.330 180.005 177.584 0.153 0.000 1.181 348 A CA 1.893 54.063 52.037 0.223 0.000 0.627 348 A CB -0.627 18.515 19.000 0.236 0.000 0.818 348 A HN 0.467 nan 8.150 nan 0.000 0.445 349 E N -0.956 119.288 120.200 0.073 0.000 2.047 349 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 349 E C 1.785 178.471 176.600 0.145 0.000 0.987 349 E CA 1.598 58.045 56.400 0.078 0.000 0.799 349 E CB -0.128 29.586 29.700 0.022 0.000 0.752 349 E HN 0.525 nan 8.360 nan 0.000 0.449 350 T N -0.362 114.269 114.554 0.128 0.000 3.051 350 T HA -0.051 4.298 4.350 -0.001 0.000 0.269 350 T C 1.506 176.337 174.700 0.219 0.000 1.127 350 T CA 1.212 63.369 62.100 0.094 0.000 1.107 350 T CB -0.022 68.830 68.868 -0.027 0.000 0.898 350 T HN 0.093 nan 8.240 nan 0.000 0.517 351 T N 0.121 114.817 114.554 0.236 0.000 3.000 351 T HA 0.382 4.732 4.350 -0.001 0.000 0.248 351 T C 1.497 176.349 174.700 0.252 0.000 1.034 351 T CA 0.038 62.305 62.100 0.278 0.000 1.060 351 T CB 0.243 69.346 68.868 0.391 0.000 0.983 351 T HN 0.241 nan 8.240 nan 0.000 0.482 352 I N -0.498 120.211 120.570 0.231 0.000 3.523 352 I HA 0.093 4.263 4.170 -0.001 0.000 0.244 352 I C 2.169 178.379 176.117 0.154 0.000 1.110 352 I CA 0.237 61.643 61.300 0.177 0.000 1.517 352 I CB -0.170 37.932 38.000 0.170 0.000 1.505 352 I HN -0.089 nan 8.210 nan 0.000 0.460 353 V N 0.434 120.442 119.914 0.157 0.000 2.233 353 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 353 V C 0.898 177.101 176.094 0.182 0.000 1.050 353 V CA 1.426 63.812 62.300 0.143 0.000 1.010 353 V CB -0.562 31.337 31.823 0.127 0.000 0.637 353 V HN 0.501 nan 8.190 nan 0.000 0.444 354 W N 1.467 122.782 121.300 0.026 0.000 2.158 354 W HA 0.396 5.056 4.660 -0.001 0.000 0.339 354 W C 0.390 176.913 176.519 0.007 0.000 1.294 354 W CA 0.160 57.514 57.345 0.015 0.000 1.231 354 W CB 0.341 29.811 29.460 0.017 0.000 1.143 354 W HN -0.013 nan 8.180 nan 0.000 0.571 355 K N 0.000 120.000 120.400 -0.667 0.000 2.780 355 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 355 K CA 0.000 55.866 56.287 -0.702 0.000 0.838 355 K CB 0.000 32.303 32.500 -0.329 0.000 1.064 355 K HN 0.000 nan 8.250 nan 0.000 0.543