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_J 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 1.931 123.153 121.223 -0.002 0.000 2.162 4 L HA 0.100 4.440 4.340 0.000 0.000 0.205 4 L C 2.799 179.669 176.870 -0.000 0.000 1.086 4 L CA 2.952 57.791 54.840 -0.002 0.000 0.778 4 L CB -0.558 41.498 42.059 -0.004 0.000 0.928 4 L HN 0.969 nan 8.230 nan 0.000 0.446 5 T N -4.993 109.560 114.554 -0.001 0.000 3.055 5 T HA -0.101 4.250 4.350 0.000 0.000 0.265 5 T C 1.528 176.229 174.700 0.002 0.000 1.111 5 T CA 0.867 62.967 62.100 0.000 0.000 1.118 5 T CB -0.368 68.498 68.868 -0.002 0.000 0.909 5 T HN 0.190 nan 8.240 nan 0.000 0.501 6 D N 1.409 121.810 120.400 0.001 0.000 2.144 6 D HA 0.038 4.678 4.640 0.000 0.000 0.200 6 D C 2.028 178.331 176.300 0.005 0.000 0.978 6 D CA 0.804 54.805 54.000 0.002 0.000 0.833 6 D CB -0.136 40.665 40.800 0.002 0.000 0.961 6 D HN 0.411 nan 8.370 nan 0.000 0.470 7 L N 0.110 121.336 121.223 0.006 0.000 2.068 7 L HA -0.070 4.271 4.340 0.000 0.000 0.204 7 L C 2.472 179.350 176.870 0.013 0.000 1.076 7 L CA 0.414 55.260 54.840 0.009 0.000 0.753 7 L CB -0.282 41.782 42.059 0.008 0.000 0.910 7 L HN -0.109 nan 8.230 nan 0.000 0.439 8 V N 0.087 120.008 119.914 0.013 0.000 2.594 8 V HA -0.197 3.923 4.120 0.000 0.000 0.253 8 V C 1.390 177.498 176.094 0.023 0.000 1.069 8 V CA 1.399 63.710 62.300 0.019 0.000 1.082 8 V CB -0.587 31.246 31.823 0.016 0.000 0.680 8 V HN 0.491 nan 8.190 nan 0.000 0.469 9 N N -0.321 118.388 118.700 0.015 0.000 2.214 9 N HA 0.234 4.974 4.740 0.000 0.000 0.214 9 N C 0.301 175.818 175.510 0.012 0.000 1.132 9 N CA -0.050 53.007 53.050 0.012 0.000 0.856 9 N CB 0.277 38.766 38.487 0.002 0.000 1.020 9 N HN 0.374 nan 8.380 nan 0.000 0.509 10 L N 1.571 122.803 121.223 0.015 0.000 2.615 10 L HA -0.078 4.263 4.340 0.000 0.000 0.284 10 L C 0.730 177.611 176.870 0.018 0.000 1.237 10 L CA 0.230 55.079 54.840 0.015 0.000 0.905 10 L CB 0.172 42.241 42.059 0.017 0.000 1.149 10 L HN 0.026 nan 8.230 nan 0.000 0.499 11 N N 3.728 122.437 118.700 0.015 0.000 2.401 11 N HA 0.123 4.863 4.740 0.000 0.000 0.255 11 N C 0.679 176.201 175.510 0.019 0.000 1.110 11 N CA 0.028 53.089 53.050 0.018 0.000 0.949 11 N CB 0.944 39.440 38.487 0.015 0.000 1.110 11 N HN 0.524 nan 8.380 nan 0.000 0.490 12 L N 1.804 123.041 121.223 0.024 0.000 2.179 12 L HA -0.067 4.273 4.340 0.000 0.000 0.208 12 L C 1.903 178.784 176.870 0.018 0.000 1.096 12 L CA 0.409 55.262 54.840 0.022 0.000 0.779 12 L CB -0.265 41.810 42.059 0.027 0.000 0.922 12 L HN 0.497 nan 8.230 nan 0.000 0.443 13 S N 0.273 115.985 115.700 0.019 0.000 2.421 13 S HA -0.243 4.227 4.470 0.000 0.000 0.239 13 S C 1.237 175.844 174.600 0.011 0.000 1.054 13 S CA 1.773 59.982 58.200 0.016 0.000 1.035 13 S CB -0.404 62.806 63.200 0.017 0.000 0.840 13 S HN 0.484 nan 8.310 nan 0.000 0.475 14 D N 0.193 120.600 120.400 0.011 0.000 2.371 14 D HA 0.048 4.688 4.640 0.000 0.000 0.221 14 D C 1.413 177.718 176.300 0.008 0.000 0.986 14 D CA 0.927 54.932 54.000 0.008 0.000 0.899 14 D CB -0.083 40.722 40.800 0.008 0.000 0.902 14 D HN 0.479 nan 8.370 nan 0.000 0.530 15 T N -2.122 112.437 114.554 0.009 0.000 3.168 15 T HA 0.098 4.449 4.350 0.000 0.000 0.261 15 T C 0.828 175.532 174.700 0.007 0.000 0.931 15 T CA 0.171 62.276 62.100 0.008 0.000 0.949 15 T CB 1.025 69.898 68.868 0.009 0.000 1.229 15 T HN 0.220 nan 8.240 nan 0.000 0.504 16 T N -0.445 114.114 114.554 0.009 0.000 2.841 16 T HA 0.517 4.867 4.350 0.000 0.000 0.296 16 T C -0.089 174.616 174.700 0.007 0.000 1.166 16 T CA -0.739 61.365 62.100 0.007 0.000 1.007 16 T CB 2.412 71.284 68.868 0.007 0.000 1.253 16 T HN -0.076 nan 8.240 nan 0.000 0.511 17 E N -0.049 120.153 120.200 0.004 0.000 2.371 17 E HA 0.077 4.427 4.350 0.000 0.000 0.194 17 E C 0.300 176.903 176.600 0.005 0.000 1.012 17 E CA 0.168 56.570 56.400 0.003 0.000 0.860 17 E CB 0.197 29.896 29.700 -0.001 0.000 0.811 17 E HN 0.441 nan 8.360 nan 0.000 0.502 18 K N 0.807 121.210 120.400 0.006 0.000 2.336 18 K HA 0.119 4.440 4.320 0.000 0.000 0.262 18 K C -0.365 176.243 176.600 0.014 0.000 0.992 18 K CA 0.202 56.492 56.287 0.006 0.000 0.927 18 K CB 0.563 33.066 32.500 0.005 0.000 0.956 18 K HN -0.136 nan 8.250 nan 0.000 0.495 19 I N 1.926 122.504 120.570 0.014 0.000 2.785 19 I HA 0.358 4.529 4.170 0.000 0.000 0.302 19 I C -0.715 175.424 176.117 0.037 0.000 1.069 19 I CA -0.571 60.745 61.300 0.027 0.000 1.045 19 I CB 1.903 39.916 38.000 0.021 0.000 1.236 19 I HN 0.426 nan 8.210 nan 0.000 0.429 20 I N 4.567 125.172 120.570 0.059 0.000 2.362 20 I HA 0.648 4.818 4.170 0.000 0.000 0.289 20 I C -0.310 175.873 176.117 0.110 0.000 0.994 20 I CA -0.682 60.666 61.300 0.081 0.000 1.158 20 I CB 1.613 39.668 38.000 0.092 0.000 1.315 20 I HN 0.595 nan 8.210 nan 0.000 0.451 21 A N 4.992 127.894 122.820 0.137 0.000 2.303 21 A HA 0.592 4.912 4.320 0.000 0.000 0.320 21 A C -0.524 177.252 177.584 0.320 0.000 1.192 21 A CA -0.478 51.676 52.037 0.195 0.000 0.821 21 A CB 1.086 20.210 19.000 0.207 0.000 1.188 21 A HN 0.698 nan 8.150 nan 0.000 0.492 22 E N 1.964 122.334 120.200 0.283 0.000 2.055 22 E HA 0.452 4.802 4.350 0.000 0.000 0.274 22 E C -1.710 175.092 176.600 0.336 0.000 0.949 22 E CA -0.187 56.404 56.400 0.319 0.000 0.775 22 E CB 0.159 29.991 29.700 0.220 0.000 1.097 22 E HN 0.490 nan 8.360 nan 0.000 0.404 23 Y N 4.198 124.672 120.300 0.291 0.000 2.393 23 Y HA 0.303 4.853 4.550 0.000 0.000 0.338 23 Y C 0.217 176.284 175.900 0.278 0.000 1.029 23 Y CA -0.463 57.833 58.100 0.326 0.000 1.239 23 Y CB 0.515 39.286 38.460 0.519 0.000 1.170 23 Y HN 0.447 nan 8.280 nan 0.000 0.515 24 I N 4.423 125.127 120.570 0.224 0.000 2.412 24 I HA 0.393 4.564 4.170 0.000 0.000 0.296 24 I C -0.642 175.605 176.117 0.216 0.000 0.987 24 I CA -0.684 60.623 61.300 0.011 0.000 1.180 24 I CB 1.134 38.952 38.000 -0.304 0.000 1.340 24 I HN 0.742 nan 8.210 nan 0.000 0.455 25 W N 5.500 126.726 121.300 -0.124 0.000 3.039 25 W HA 0.806 5.466 4.660 0.000 0.000 0.354 25 W C -2.120 174.261 176.519 -0.229 0.000 1.206 25 W CA -1.003 56.248 57.345 -0.158 0.000 1.134 25 W CB 0.478 29.849 29.460 -0.149 0.000 1.493 25 W HN 0.070 nan 8.180 nan 0.000 0.591 26 I N 2.361 122.899 120.570 -0.052 0.000 2.404 26 I HA 0.611 4.781 4.170 0.000 0.000 0.293 26 I C 0.831 176.918 176.117 -0.050 0.000 0.992 26 I CA -0.711 60.433 61.300 -0.260 0.000 1.149 26 I CB 1.396 39.117 38.000 -0.466 0.000 1.315 26 I HN 0.742 nan 8.210 nan 0.000 0.446 27 G N 2.838 111.565 108.800 -0.122 0.000 2.525 27 G HA2 0.354 4.314 3.960 0.000 0.000 0.287 27 G HA3 0.354 4.314 3.960 0.000 0.000 0.287 27 G C 1.039 175.961 174.900 0.037 0.000 1.350 27 G CA -0.052 45.049 45.100 0.002 0.000 1.039 27 G HN 0.785 nan 8.290 nan 0.000 0.513 28 G N -0.563 108.275 108.800 0.063 0.000 2.485 28 G HA2 -0.188 3.772 3.960 0.000 0.000 0.221 28 G HA3 -0.188 3.772 3.960 0.000 0.000 0.221 28 G C 1.924 176.843 174.900 0.032 0.000 1.115 28 G CA 1.925 47.056 45.100 0.052 0.000 0.751 28 G HN 1.045 nan 8.290 nan 0.000 0.567 29 S N -0.740 114.974 115.700 0.024 0.000 2.558 29 S HA 0.355 4.825 4.470 0.000 0.000 0.217 29 S C 1.960 176.582 174.600 0.037 0.000 0.975 29 S CA 0.950 59.168 58.200 0.029 0.000 0.912 29 S CB -0.066 63.152 63.200 0.030 0.000 0.776 29 S HN 1.537 nan 8.310 nan 0.000 0.526 30 G N 0.802 109.615 108.800 0.023 0.000 2.184 30 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 30 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 30 G C 0.585 175.538 174.900 0.088 0.000 0.975 30 G CA 0.715 45.836 45.100 0.034 0.000 0.642 30 G HN 0.487 nan 8.290 nan 0.000 0.536 31 M N 0.971 120.621 119.600 0.082 0.000 2.268 31 M HA 0.217 4.697 4.480 0.000 0.000 0.355 31 M C -0.180 176.188 176.300 0.113 0.000 0.938 31 M CA 0.294 55.687 55.300 0.156 0.000 1.025 31 M CB 0.478 33.156 32.600 0.131 0.000 1.773 31 M HN 0.444 nan 8.290 nan 0.000 0.613 32 D N 1.554 121.963 120.400 0.015 0.000 2.349 32 D HA 0.358 4.998 4.640 0.000 0.000 0.232 32 D C -0.447 175.775 176.300 -0.129 0.000 1.071 32 D CA -0.269 53.715 54.000 -0.028 0.000 0.832 32 D CB 1.655 42.429 40.800 -0.044 0.000 1.086 32 D HN 0.138 nan 8.370 nan 0.000 0.504 33 L N 2.141 123.311 121.223 -0.089 0.000 2.397 33 L HA 0.368 4.708 4.340 0.000 0.000 0.271 33 L C 0.826 177.505 176.870 -0.318 0.000 1.148 33 L CA -0.365 54.374 54.840 -0.170 0.000 0.825 33 L CB 0.615 42.711 42.059 0.061 0.000 1.117 33 L HN 0.187 nan 8.230 nan 0.000 0.456 34 R N 1.778 121.874 120.500 -0.673 0.000 2.725 34 R HA 0.677 5.017 4.340 0.000 0.000 0.277 34 R C -1.159 174.458 176.300 -1.138 0.000 0.987 34 R CA -0.747 54.763 56.100 -0.984 0.000 0.901 34 R CB 2.144 31.508 30.300 -1.559 0.000 1.207 34 R HN 0.725 nan 8.270 nan 0.000 0.463 35 S N 0.391 115.684 115.700 -0.678 0.000 2.537 35 S HA 0.691 5.161 4.470 0.000 0.000 0.270 35 S C -1.018 173.592 174.600 0.017 0.000 1.142 35 S CA -0.985 57.066 58.200 -0.249 0.000 0.870 35 S CB 2.559 65.775 63.200 0.027 0.000 1.112 35 S HN 0.654 nan 8.310 nan 0.000 0.466 36 K N 0.464 121.028 120.400 0.274 0.000 2.466 36 K HA 0.915 5.236 4.320 0.000 0.000 0.260 36 K C -1.087 175.759 176.600 0.410 0.000 1.011 36 K CA -1.209 55.237 56.287 0.265 0.000 0.871 36 K CB 1.886 34.490 32.500 0.174 0.000 1.404 36 K HN 0.919 nan 8.250 nan 0.000 0.450 37 A N 1.228 124.275 122.820 0.378 0.000 2.374 37 A HA 0.752 5.073 4.320 0.000 0.000 0.317 37 A C -1.016 176.770 177.584 0.336 0.000 1.094 37 A CA -1.012 51.246 52.037 0.368 0.000 0.765 37 A CB 1.099 20.241 19.000 0.237 0.000 1.268 37 A HN 0.885 nan 8.150 nan 0.000 0.438 38 R N 0.224 120.809 120.500 0.142 0.000 2.837 38 R HA 0.741 5.081 4.340 0.000 0.000 0.271 38 R C -1.317 174.954 176.300 -0.047 0.000 0.993 38 R CA -0.518 55.530 56.100 -0.088 0.000 0.931 38 R CB 1.280 31.180 30.300 -0.667 0.000 1.206 38 R HN 0.454 nan 8.270 nan 0.000 0.474 39 T N 2.861 117.379 114.554 -0.061 0.000 2.845 39 T HA 0.426 4.776 4.350 0.000 0.000 0.288 39 T C 0.043 174.703 174.700 -0.067 0.000 0.980 39 T CA -0.539 61.541 62.100 -0.033 0.000 1.071 39 T CB 0.656 69.515 68.868 -0.016 0.000 0.941 39 T HN 0.293 nan 8.240 nan 0.000 0.487 40 L N 3.976 125.177 121.223 -0.037 0.000 2.341 40 L HA 0.393 4.733 4.340 0.000 0.000 0.267 40 L C -1.755 175.099 176.870 -0.025 0.000 1.009 40 L CA -2.661 52.153 54.840 -0.042 0.000 0.819 40 L CB 2.375 44.419 42.059 -0.026 0.000 1.323 40 L HN 0.352 nan 8.230 nan 0.000 0.425 41 P HA 0.040 nan 4.420 nan 0.000 0.222 41 P C 0.276 177.568 177.300 -0.013 0.000 1.153 41 P CA 0.433 63.521 63.100 -0.020 0.000 0.798 41 P CB 0.426 32.112 31.700 -0.024 0.000 0.796 42 G N -1.468 107.324 108.800 -0.013 0.000 2.649 42 G HA2 0.502 4.462 3.960 0.000 0.000 0.290 42 G HA3 0.502 4.462 3.960 0.000 0.000 0.290 42 G C -3.268 171.626 174.900 -0.009 0.000 1.426 42 G CA -1.338 43.757 45.100 -0.009 0.000 0.794 42 G HN -0.331 nan 8.290 nan 0.000 0.483 43 P HA 0.352 nan 4.420 nan 0.000 0.266 43 P C -0.568 176.721 177.300 -0.017 0.000 1.193 43 P CA -0.155 62.939 63.100 -0.010 0.000 0.770 43 P CB 1.086 32.779 31.700 -0.011 0.000 0.836 44 V N 2.022 121.923 119.914 -0.021 0.000 2.760 44 V HA 0.321 4.441 4.120 0.000 0.000 0.309 44 V C 0.713 176.781 176.094 -0.043 0.000 1.077 44 V CA -0.323 61.958 62.300 -0.031 0.000 0.910 44 V CB 2.038 33.843 31.823 -0.030 0.000 1.008 44 V HN 0.643 nan 8.190 nan 0.000 0.424 45 T N -0.683 113.841 114.554 -0.049 0.000 2.975 45 T HA 0.172 4.522 4.350 0.000 0.000 0.257 45 T C 0.066 174.722 174.700 -0.074 0.000 1.003 45 T CA 0.013 62.074 62.100 -0.064 0.000 0.932 45 T CB 0.249 69.081 68.868 -0.059 0.000 1.087 45 T HN 0.636 nan 8.240 nan 0.000 0.512 46 D N 1.713 122.075 120.400 -0.062 0.000 2.344 46 D HA 0.400 5.040 4.640 0.000 0.000 0.239 46 D C -1.890 174.372 176.300 -0.062 0.000 1.064 46 D CA -2.487 51.475 54.000 -0.062 0.000 0.829 46 D CB 2.102 42.873 40.800 -0.048 0.000 1.129 46 D HN -0.243 nan 8.370 nan 0.000 0.506 47 P HA -0.204 nan 4.420 nan 0.000 0.216 47 P C 0.986 178.259 177.300 -0.045 0.000 1.154 47 P CA 1.310 64.372 63.100 -0.064 0.000 0.865 47 P CB 0.031 31.698 31.700 -0.056 0.000 0.789 48 S N -1.485 114.190 115.700 -0.042 0.000 2.555 48 S HA -0.000 4.470 4.470 0.000 0.000 0.230 48 S C 1.410 175.983 174.600 -0.043 0.000 0.978 48 S CA 0.637 58.810 58.200 -0.044 0.000 0.934 48 S CB -0.674 62.501 63.200 -0.042 0.000 0.766 48 S HN 0.246 nan 8.310 nan 0.000 0.533 49 K N 0.443 120.819 120.400 -0.039 0.000 2.374 49 K HA 0.344 4.664 4.320 0.000 0.000 0.196 49 K C -0.190 176.393 176.600 -0.028 0.000 1.023 49 K CA -0.071 56.195 56.287 -0.035 0.000 1.103 49 K CB 0.128 32.607 32.500 -0.034 0.000 0.848 49 K HN 0.369 nan 8.250 nan 0.000 0.528 50 L N 3.359 124.568 121.223 -0.023 0.000 2.312 50 L HA 0.268 4.608 4.340 0.000 0.000 0.281 50 L C -2.005 174.881 176.870 0.026 0.000 1.070 50 L CA -2.186 52.656 54.840 0.004 0.000 0.805 50 L CB 0.668 42.725 42.059 -0.004 0.000 1.174 50 L HN -0.064 nan 8.230 nan 0.000 0.434 51 P HA 0.133 nan 4.420 nan 0.000 0.272 51 P C -0.930 176.444 177.300 0.122 0.000 1.223 51 P CA -0.382 62.733 63.100 0.026 0.000 0.784 51 P CB 0.832 32.508 31.700 -0.039 0.000 0.923 52 K N 0.742 121.203 120.400 0.102 0.000 2.149 52 K HA 0.350 4.671 4.320 0.000 0.000 0.245 52 K C -0.313 176.458 176.600 0.285 0.000 1.024 52 K CA 0.077 56.489 56.287 0.209 0.000 0.899 52 K CB 0.396 32.960 32.500 0.106 0.000 1.038 52 K HN 0.473 nan 8.250 nan 0.000 0.496 53 W N 0.491 121.845 121.300 0.090 0.000 2.961 53 W HA 0.289 4.949 4.660 0.001 0.000 0.368 53 W C -1.502 174.993 176.519 -0.041 0.000 1.213 53 W CA -0.713 56.605 57.345 -0.045 0.000 1.173 53 W CB 0.935 30.239 29.460 -0.261 0.000 1.487 53 W HN 0.781 nan 8.180 nan 0.000 0.585 54 N N 0.893 119.486 118.700 -0.179 0.000 2.647 54 N HA 0.600 5.340 4.740 0.000 0.000 0.266 54 N C -1.660 173.507 175.510 -0.571 0.000 1.373 54 N CA -0.394 52.448 53.050 -0.347 0.000 0.807 54 N CB 3.070 41.416 38.487 -0.236 0.000 1.513 54 N HN 0.439 nan 8.380 nan 0.000 0.505 55 Y N -2.500 117.462 120.300 -0.562 0.000 2.705 55 Y HA 0.444 4.995 4.550 0.000 0.000 0.332 55 Y C -1.379 174.340 175.900 -0.302 0.000 1.221 55 Y CA -1.176 56.608 58.100 -0.525 0.000 1.059 55 Y CB 0.611 38.632 38.460 -0.732 0.000 1.298 55 Y HN 0.399 nan 8.280 nan 0.000 0.459 56 D N 0.899 121.337 120.400 0.063 0.000 2.470 56 D HA 0.196 4.836 4.640 0.000 0.000 0.226 56 D C 1.227 177.604 176.300 0.129 0.000 1.196 56 D CA 0.583 54.592 54.000 0.014 0.000 0.979 56 D CB 0.807 41.634 40.800 0.045 0.000 1.059 56 D HN 0.932 nan 8.370 nan 0.000 0.515 57 G N 2.220 110.945 108.800 -0.125 0.000 2.462 57 G HA2 -0.295 3.666 3.960 0.000 0.000 0.220 57 G HA3 -0.295 3.666 3.960 0.000 0.000 0.220 57 G C 1.497 176.432 174.900 0.059 0.000 1.121 57 G CA 1.045 46.143 45.100 -0.003 0.000 0.758 57 G HN 0.545 nan 8.290 nan 0.000 0.559 58 S N -0.035 115.673 115.700 0.014 0.000 2.447 58 S HA 0.008 4.479 4.470 0.000 0.000 0.233 58 S C 2.071 176.701 174.600 0.049 0.000 1.006 58 S CA 1.589 59.801 58.200 0.019 0.000 0.957 58 S CB -0.162 63.036 63.200 -0.003 0.000 0.773 58 S HN 0.134 nan 8.310 nan 0.000 0.507 59 S N 0.884 116.635 115.700 0.086 0.000 2.556 59 S HA 0.153 4.623 4.470 0.000 0.000 0.216 59 S C 1.151 175.815 174.600 0.107 0.000 0.970 59 S CA 0.509 58.760 58.200 0.086 0.000 0.912 59 S CB 0.414 63.662 63.200 0.081 0.000 0.790 59 S HN 0.900 nan 8.310 nan 0.000 0.504 60 T N -2.206 112.440 114.554 0.153 0.000 3.170 60 T HA 0.438 4.789 4.350 0.000 0.000 0.288 60 T C 1.080 175.851 174.700 0.118 0.000 0.992 60 T CA 0.299 62.490 62.100 0.152 0.000 0.909 60 T CB 0.380 69.413 68.868 0.275 0.000 1.133 60 T HN 0.320 nan 8.240 nan 0.000 0.530 61 G N 1.730 110.582 108.800 0.086 0.000 2.295 61 G HA2 -0.273 3.687 3.960 0.000 0.000 0.287 61 G HA3 -0.273 3.687 3.960 0.000 0.000 0.287 61 G C 0.287 175.219 174.900 0.054 0.000 1.055 61 G CA 0.608 45.742 45.100 0.056 0.000 0.922 61 G HN 0.606 nan 8.290 nan 0.000 0.503 62 Q N -1.433 118.405 119.800 0.063 0.000 2.179 62 Q HA 0.590 4.931 4.340 0.000 0.000 0.244 62 Q C 0.814 176.805 176.000 -0.016 0.000 0.808 62 Q CA 0.696 56.522 55.803 0.039 0.000 0.955 62 Q CB 1.267 30.064 28.738 0.099 0.000 1.141 62 Q HN 1.136 nan 8.270 nan 0.000 0.485 63 A N 1.333 124.141 122.820 -0.020 0.000 2.606 63 A HA 0.679 4.999 4.320 0.000 0.000 0.293 63 A C -2.840 174.726 177.584 -0.031 0.000 1.082 63 A CA -1.302 50.706 52.037 -0.049 0.000 0.685 63 A CB 1.108 20.049 19.000 -0.098 0.000 1.284 63 A HN -0.153 nan 8.150 nan 0.000 0.408 64 P HA 0.284 nan 4.420 nan 0.000 0.276 64 P C 1.014 178.296 177.300 -0.029 0.000 1.252 64 P CA 0.335 63.420 63.100 -0.025 0.000 0.802 64 P CB 0.855 32.540 31.700 -0.025 0.000 1.035 65 G N 1.321 110.109 108.800 -0.020 0.000 2.422 65 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 65 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 65 G C 0.886 175.771 174.900 -0.025 0.000 1.146 65 G CA 0.663 45.751 45.100 -0.020 0.000 0.769 65 G HN 0.522 nan 8.290 nan 0.000 0.547 66 E N -0.140 120.045 120.200 -0.025 0.000 2.371 66 E HA 0.111 4.461 4.350 0.000 0.000 0.194 66 E C 0.462 177.043 176.600 -0.033 0.000 1.012 66 E CA 0.637 57.022 56.400 -0.025 0.000 0.860 66 E CB 0.295 29.983 29.700 -0.020 0.000 0.811 66 E HN 0.326 nan 8.360 nan 0.000 0.502 67 D N -0.312 120.064 120.400 -0.040 0.000 2.861 67 D HA 0.093 4.733 4.640 0.000 0.000 0.357 67 D C 0.418 176.675 176.300 -0.073 0.000 1.250 67 D CA -0.021 53.948 54.000 -0.052 0.000 0.802 67 D CB 0.024 40.796 40.800 -0.047 0.000 1.141 67 D HN -0.018 nan 8.370 nan 0.000 0.489 68 S N -0.311 115.343 115.700 -0.077 0.000 2.489 68 S HA 0.046 4.516 4.470 0.000 0.000 0.228 68 S C 0.740 175.240 174.600 -0.166 0.000 0.995 68 S CA 0.011 58.152 58.200 -0.099 0.000 0.934 68 S CB -0.101 63.055 63.200 -0.074 0.000 0.771 68 S HN 0.279 nan 8.310 nan 0.000 0.522 69 E N 1.198 121.297 120.200 -0.168 0.000 2.344 69 E HA 0.414 4.765 4.350 0.000 0.000 0.270 69 E C -1.187 175.227 176.600 -0.310 0.000 1.021 69 E CA -0.254 56.004 56.400 -0.236 0.000 0.887 69 E CB 1.355 30.957 29.700 -0.163 0.000 0.997 69 E HN 0.144 nan 8.360 nan 0.000 0.429 70 V N 4.623 124.223 119.914 -0.523 0.000 2.789 70 V HA 0.343 4.463 4.120 0.000 0.000 0.311 70 V C -0.297 175.476 176.094 -0.536 0.000 1.073 70 V CA -0.925 61.026 62.300 -0.581 0.000 0.921 70 V CB 1.850 33.154 31.823 -0.865 0.000 1.009 70 V HN 0.530 nan 8.190 nan 0.000 0.426 71 I N 4.465 124.879 120.570 -0.261 0.000 2.437 71 I HA 0.498 4.668 4.170 0.000 0.000 0.298 71 I C -0.372 175.777 176.117 0.053 0.000 0.984 71 I CA -0.519 60.748 61.300 -0.055 0.000 1.214 71 I CB 1.633 39.696 38.000 0.105 0.000 1.365 71 I HN 0.399 nan 8.210 nan 0.000 0.469 72 L N 5.888 127.228 121.223 0.195 0.000 2.305 72 L HA 0.374 4.715 4.340 0.000 0.000 0.284 72 L C -1.078 176.128 176.870 0.560 0.000 1.013 72 L CA -0.734 54.294 54.840 0.313 0.000 0.819 72 L CB 1.046 43.292 42.059 0.311 0.000 1.227 72 L HN 0.315 nan 8.230 nan 0.000 0.417 73 Y N 3.418 123.882 120.300 0.273 0.000 2.353 73 Y HA 0.380 4.930 4.550 0.001 0.000 0.340 73 Y C -2.122 173.885 175.900 0.179 0.000 0.972 73 Y CA -3.691 54.540 58.100 0.218 0.000 1.157 73 Y CB 0.880 39.485 38.460 0.241 0.000 1.157 73 Y HN 0.352 nan 8.280 nan 0.000 0.495 74 P HA 0.093 nan 4.420 nan 0.000 0.267 74 P C 0.155 177.518 177.300 0.104 0.000 1.205 74 P CA 0.168 63.323 63.100 0.093 0.000 0.765 74 P CB 1.015 32.711 31.700 -0.008 0.000 0.828 75 Q N 1.299 121.153 119.800 0.089 0.000 2.404 75 Q HA 0.366 4.706 4.340 0.000 0.000 0.262 75 Q C 0.187 176.204 176.000 0.029 0.000 0.846 75 Q CA 0.431 56.289 55.803 0.092 0.000 0.978 75 Q CB 0.941 29.768 28.738 0.149 0.000 1.156 75 Q HN 0.503 nan 8.270 nan 0.000 0.548 76 A N 0.785 123.605 122.820 -0.000 0.000 2.520 76 A HA 0.711 5.031 4.320 0.000 0.000 0.298 76 A C -1.147 176.279 177.584 -0.264 0.000 1.051 76 A CA -0.523 51.427 52.037 -0.144 0.000 0.690 76 A CB 1.237 20.190 19.000 -0.079 0.000 1.281 76 A HN 0.122 nan 8.150 nan 0.000 0.402 77 I N 1.466 121.754 120.570 -0.470 0.000 2.460 77 I HA 0.628 4.798 4.170 0.000 0.000 0.298 77 I C -1.172 174.497 176.117 -0.747 0.000 0.989 77 I CA -0.396 60.671 61.300 -0.390 0.000 1.173 77 I CB 1.542 39.402 38.000 -0.233 0.000 1.338 77 I HN 0.627 nan 8.210 nan 0.000 0.456 78 F N 3.380 123.311 119.950 -0.031 0.000 2.599 78 F HA 0.439 4.966 4.527 0.001 0.000 0.311 78 F C -0.188 175.598 175.800 -0.024 0.000 1.076 78 F CA -1.059 56.922 58.000 -0.033 0.000 0.937 78 F CB 1.401 40.391 39.000 -0.017 0.000 1.282 78 F HN 0.177 nan 8.300 nan 0.000 0.460 79 K N 0.854 121.340 120.400 0.144 0.000 2.326 79 K HA 0.115 4.435 4.320 0.000 0.000 0.275 79 K C -0.729 175.996 176.600 0.207 0.000 1.018 79 K CA -0.395 55.944 56.287 0.086 0.000 0.962 79 K CB 0.402 32.814 32.500 -0.148 0.000 0.953 79 K HN 0.431 nan 8.250 nan 0.000 0.475 80 D N 4.079 124.614 120.400 0.226 0.000 2.325 80 D HA 0.058 4.698 4.640 0.000 0.000 0.251 80 D C -1.651 174.743 176.300 0.157 0.000 1.196 80 D CA -2.338 51.790 54.000 0.214 0.000 0.866 80 D CB 1.173 42.109 40.800 0.227 0.000 1.101 80 D HN 0.237 nan 8.370 nan 0.000 0.476 81 P HA -0.017 nan 4.420 nan 0.000 0.235 81 P C 1.125 178.103 177.300 -0.537 0.000 1.177 81 P CA 0.443 63.267 63.100 -0.458 0.000 0.785 81 P CB 0.112 31.448 31.700 -0.608 0.000 0.885 82 F N 0.801 120.735 119.950 -0.026 0.000 2.123 82 F HA 0.138 4.665 4.527 0.001 0.000 0.289 82 F C 2.743 178.532 175.800 -0.019 0.000 1.099 82 F CA 0.815 58.796 58.000 -0.031 0.000 1.234 82 F CB -0.861 38.143 39.000 0.007 0.000 1.034 82 F HN -0.304 nan 8.300 nan 0.000 0.479 83 R N 0.118 120.749 120.500 0.217 0.000 2.193 83 R HA 0.081 4.421 4.340 0.000 0.000 0.213 83 R C 0.641 176.990 176.300 0.082 0.000 1.055 83 R CA 0.216 56.397 56.100 0.135 0.000 0.995 83 R CB -0.140 30.248 30.300 0.147 0.000 0.893 83 R HN 0.207 nan 8.270 nan 0.000 0.459 84 R N -1.879 118.660 120.500 0.065 0.000 3.819 84 R HA -0.287 4.054 4.340 0.000 0.000 0.488 84 R C 0.970 177.347 176.300 0.129 0.000 0.241 84 R CA 0.888 57.031 56.100 0.072 0.000 1.530 84 R CB -1.482 28.794 30.300 -0.041 0.000 1.019 84 R HN 0.453 nan 8.270 nan 0.000 0.557 85 G N -0.275 108.600 108.800 0.126 0.000 2.672 85 G HA2 -0.412 3.548 3.960 0.000 0.000 0.324 85 G HA3 -0.412 3.548 3.960 0.000 0.000 0.324 85 G C 0.291 175.250 174.900 0.098 0.000 1.286 85 G CA 0.874 46.034 45.100 0.100 0.000 1.004 85 G HN 0.663 nan 8.290 nan 0.000 0.548 86 N N 2.378 121.118 118.700 0.066 0.000 2.270 86 N HA 0.074 4.814 4.740 0.000 0.000 0.198 86 N C 0.401 175.945 175.510 0.056 0.000 1.117 86 N CA 0.075 53.154 53.050 0.047 0.000 0.845 86 N CB -0.108 38.395 38.487 0.026 0.000 0.980 86 N HN 0.495 nan 8.380 nan 0.000 0.486 87 N N 1.457 120.207 118.700 0.083 0.000 2.467 87 N HA 0.237 4.978 4.740 0.000 0.000 0.262 87 N C 0.329 175.904 175.510 0.109 0.000 1.234 87 N CA 0.107 53.213 53.050 0.094 0.000 0.952 87 N CB 1.536 40.088 38.487 0.109 0.000 1.158 87 N HN 0.174 nan 8.380 nan 0.000 0.463 88 I N -2.435 118.199 120.570 0.107 0.000 2.865 88 I HA 0.518 4.689 4.170 0.000 0.000 0.302 88 I C -1.070 175.121 176.117 0.123 0.000 1.140 88 I CA -1.085 60.275 61.300 0.100 0.000 1.021 88 I CB 1.664 39.689 38.000 0.042 0.000 1.233 88 I HN 0.141 nan 8.210 nan 0.000 0.427 89 L N 4.565 125.873 121.223 0.142 0.000 2.322 89 L HA 0.725 5.065 4.340 0.000 0.000 0.279 89 L C -0.745 176.182 176.870 0.095 0.000 1.036 89 L CA -1.124 53.792 54.840 0.126 0.000 0.807 89 L CB 1.955 44.108 42.059 0.157 0.000 1.226 89 L HN 0.407 nan 8.230 nan 0.000 0.433 90 V N 3.289 123.206 119.914 0.004 0.000 2.447 90 V HA 0.300 4.420 4.120 0.000 0.000 0.292 90 V C -0.097 175.987 176.094 -0.017 0.000 1.021 90 V CA -0.413 61.833 62.300 -0.089 0.000 0.850 90 V CB 1.625 33.201 31.823 -0.412 0.000 1.005 90 V HN 0.684 nan 8.190 nan 0.000 0.426 91 M N 5.030 124.688 119.600 0.098 0.000 2.211 91 M HA 0.521 5.002 4.480 0.000 0.000 0.356 91 M C -0.448 175.935 176.300 0.139 0.000 1.216 91 M CA 0.485 55.873 55.300 0.148 0.000 1.134 91 M CB 0.530 33.295 32.600 0.275 0.000 1.564 91 M HN 0.730 nan 8.290 nan 0.000 0.463 92 C N 2.450 121.852 119.300 0.170 0.000 2.913 92 C HA 0.770 5.230 4.460 0.000 0.000 0.322 92 C C -0.671 174.421 174.990 0.171 0.000 1.292 92 C CA -0.689 58.453 59.018 0.207 0.000 1.649 92 C CB 2.327 30.238 27.740 0.285 0.000 2.139 92 C HN 0.814 nan 8.230 nan 0.000 0.475 93 D N -0.391 120.110 120.400 0.169 0.000 2.738 93 D HA 0.556 5.196 4.640 0.000 0.000 0.237 93 D C -1.411 174.818 176.300 -0.119 0.000 1.123 93 D CA -0.074 53.947 54.000 0.036 0.000 0.856 93 D CB 1.742 42.671 40.800 0.214 0.000 1.552 93 D HN 0.609 nan 8.370 nan 0.000 0.480 94 C N 3.016 122.050 119.300 -0.444 0.000 2.379 94 C HA 0.663 5.124 4.460 0.000 0.000 0.323 94 C C -0.843 173.610 174.990 -0.896 0.000 1.262 94 C CA -0.554 58.181 59.018 -0.471 0.000 1.581 94 C CB -0.593 27.021 27.740 -0.211 0.000 2.221 94 C HN 0.469 nan 8.230 nan 0.000 0.497 95 Y N 0.375 120.463 120.300 -0.354 0.000 2.553 95 Y HA 0.524 5.075 4.550 0.001 0.000 0.347 95 Y C 0.871 176.617 175.900 -0.256 0.000 1.019 95 Y CA -0.702 57.173 58.100 -0.374 0.000 1.032 95 Y CB 1.422 39.520 38.460 -0.602 0.000 1.284 95 Y HN 0.686 nan 8.280 nan 0.000 0.466 96 T N -1.594 112.934 114.554 -0.042 0.000 2.766 96 T HA 0.150 4.500 4.350 0.000 0.000 0.295 96 T C -2.059 172.627 174.700 -0.023 0.000 1.024 96 T CA -1.408 60.656 62.100 -0.060 0.000 1.018 96 T CB 0.931 69.764 68.868 -0.058 0.000 1.002 96 T HN 0.385 nan 8.240 nan 0.000 0.532 97 P HA 0.139 nan 4.420 nan 0.000 0.223 97 P C 1.134 178.434 177.300 -0.000 0.000 1.151 97 P CA 0.706 63.797 63.100 -0.015 0.000 0.787 97 P CB -0.266 31.414 31.700 -0.033 0.000 0.788 98 A N -0.465 122.349 122.820 -0.010 0.000 2.235 98 A HA 0.399 4.719 4.320 0.000 0.000 0.208 98 A C 1.668 179.250 177.584 -0.002 0.000 1.172 98 A CA 0.737 52.769 52.037 -0.008 0.000 0.786 98 A CB -1.425 17.566 19.000 -0.016 0.000 0.804 98 A HN 0.246 nan 8.150 nan 0.000 0.479 99 G N -0.601 108.204 108.800 0.008 0.000 2.143 99 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 99 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 99 G C -0.251 174.639 174.900 -0.016 0.000 0.991 99 G CA 0.231 45.325 45.100 -0.010 0.000 0.689 99 G HN 0.506 nan 8.290 nan 0.000 0.522 100 E N 1.244 121.444 120.200 -0.000 0.000 2.259 100 E HA 0.331 4.682 4.350 0.000 0.000 0.281 100 E C -2.225 174.355 176.600 -0.033 0.000 1.027 100 E CA -1.839 54.535 56.400 -0.044 0.000 0.838 100 E CB 1.544 31.207 29.700 -0.062 0.000 1.066 100 E HN 0.278 nan 8.360 nan 0.000 0.401 101 P HA 0.131 nan 4.420 nan 0.000 0.276 101 P C 0.230 177.330 177.300 -0.333 0.000 1.235 101 P CA -0.258 62.545 63.100 -0.494 0.000 0.772 101 P CB 0.409 31.692 31.700 -0.696 0.000 0.871 102 I N 1.684 122.052 120.570 -0.338 0.000 2.882 102 I HA 0.235 4.406 4.170 0.000 0.000 0.286 102 I C -1.504 174.523 176.117 -0.150 0.000 1.139 102 I CA -2.258 58.922 61.300 -0.199 0.000 1.379 102 I CB -0.449 37.450 38.000 -0.169 0.000 1.410 102 I HN 0.109 nan 8.210 nan 0.000 0.594 103 P HA -0.140 nan 4.420 nan 0.000 0.218 103 P C 1.061 178.336 177.300 -0.042 0.000 1.146 103 P CA 1.587 64.654 63.100 -0.054 0.000 0.813 103 P CB -0.169 31.512 31.700 -0.032 0.000 0.778 104 T N -5.409 109.115 114.554 -0.049 0.000 3.107 104 T HA 0.029 4.379 4.350 0.000 0.000 0.249 104 T C 0.612 175.283 174.700 -0.047 0.000 1.096 104 T CA -0.350 61.734 62.100 -0.026 0.000 1.012 104 T CB -0.985 67.879 68.868 -0.007 0.000 0.977 104 T HN 0.109 nan 8.240 nan 0.000 0.527 105 N N 1.610 120.247 118.700 -0.104 0.000 2.402 105 N HA 0.103 4.844 4.740 0.000 0.000 0.252 105 N C 0.809 176.271 175.510 -0.080 0.000 1.118 105 N CA -0.490 52.471 53.050 -0.149 0.000 0.945 105 N CB 0.274 38.570 38.487 -0.319 0.000 1.147 105 N HN 0.010 nan 8.380 nan 0.000 0.495 106 K N 2.739 123.119 120.400 -0.035 0.000 2.358 106 K HA 0.013 4.333 4.320 0.000 0.000 0.200 106 K C 1.381 177.912 176.600 -0.116 0.000 1.030 106 K CA -0.049 56.249 56.287 0.019 0.000 1.097 106 K CB 0.409 32.995 32.500 0.144 0.000 0.862 106 K HN 0.560 nan 8.250 nan 0.000 0.534 107 R N 0.146 120.421 120.500 -0.374 0.000 2.073 107 R HA -0.099 4.241 4.340 0.000 0.000 0.229 107 R C 1.959 178.148 176.300 -0.186 0.000 1.120 107 R CA 1.034 56.736 56.100 -0.663 0.000 0.967 107 R CB -0.214 29.624 30.300 -0.769 0.000 0.862 107 R HN 0.129 nan 8.270 nan 0.000 0.436 108 Y N 1.028 121.225 120.300 -0.172 0.000 2.081 108 Y HA -0.302 4.249 4.550 0.001 0.000 0.280 108 Y C 2.381 178.271 175.900 -0.016 0.000 1.163 108 Y CA 2.393 60.465 58.100 -0.045 0.000 1.135 108 Y CB -0.184 38.254 38.460 -0.038 0.000 0.970 108 Y HN 0.105 nan 8.280 nan 0.000 0.498 109 S N 0.343 116.077 115.700 0.056 0.000 2.359 109 S HA -0.284 4.186 4.470 0.000 0.000 0.224 109 S C 2.183 176.740 174.600 -0.072 0.000 1.035 109 S CA 1.207 59.393 58.200 -0.023 0.000 1.018 109 S CB -0.887 62.336 63.200 0.039 0.000 0.876 109 S HN 0.638 nan 8.310 nan 0.000 0.448 110 A N 1.412 124.219 122.820 -0.023 0.000 1.969 110 A HA 0.231 4.551 4.320 0.000 0.000 0.218 110 A C 2.334 179.989 177.584 0.119 0.000 1.169 110 A CA 1.496 53.560 52.037 0.045 0.000 0.635 110 A CB -0.945 18.174 19.000 0.199 0.000 0.810 110 A HN 0.513 nan 8.150 nan 0.000 0.445 111 A N -0.147 122.701 122.820 0.046 0.000 1.898 111 A HA -0.132 4.189 4.320 0.000 0.000 0.216 111 A C 2.132 179.725 177.584 0.015 0.000 1.181 111 A CA 1.652 53.737 52.037 0.079 0.000 0.620 111 A CB -0.402 18.591 19.000 -0.011 0.000 0.819 111 A HN 0.436 nan 8.150 nan 0.000 0.442 112 K N -0.417 119.901 120.400 -0.138 0.000 2.044 112 K HA -0.136 4.184 4.320 0.000 0.000 0.210 112 K C 1.881 178.437 176.600 -0.074 0.000 1.049 112 K CA 1.733 57.938 56.287 -0.138 0.000 0.927 112 K CB -0.443 31.933 32.500 -0.207 0.000 0.713 112 K HN 0.571 nan 8.250 nan 0.000 0.443 113 I N -0.011 120.482 120.570 -0.129 0.000 2.286 113 I HA -0.246 3.925 4.170 0.000 0.000 0.248 113 I C 1.767 177.773 176.117 -0.185 0.000 1.115 113 I CA 1.239 62.416 61.300 -0.204 0.000 1.392 113 I CB -0.199 37.589 38.000 -0.353 0.000 1.065 113 I HN 0.029 nan 8.210 nan 0.000 0.418 114 F N 0.107 120.098 119.950 0.069 0.000 2.710 114 F HA -0.013 4.514 4.527 0.000 0.000 0.298 114 F C 2.509 178.354 175.800 0.076 0.000 1.137 114 F CA 0.478 58.539 58.000 0.101 0.000 1.444 114 F CB -0.463 38.612 39.000 0.126 0.000 1.111 114 F HN -0.080 nan 8.300 nan 0.000 0.580 115 S N -1.022 114.785 115.700 0.177 0.000 2.404 115 S HA -0.081 4.390 4.470 0.000 0.000 0.223 115 S C 1.047 175.696 174.600 0.081 0.000 1.040 115 S CA 0.358 58.624 58.200 0.112 0.000 0.957 115 S CB -0.375 62.862 63.200 0.061 0.000 0.826 115 S HN 0.276 nan 8.310 nan 0.000 0.491 116 S N 3.333 119.066 115.700 0.054 0.000 3.074 116 S HA -0.017 4.453 4.470 0.000 0.000 0.359 116 S C -1.806 172.832 174.600 0.063 0.000 1.207 116 S CA -0.842 57.384 58.200 0.043 0.000 1.061 116 S CB 0.470 63.682 63.200 0.021 0.000 0.769 116 S HN 0.066 nan 8.310 nan 0.000 0.512 117 P HA -0.094 nan 4.420 nan 0.000 0.221 117 P C 1.389 178.726 177.300 0.062 0.000 1.150 117 P CA 0.888 64.023 63.100 0.058 0.000 0.800 117 P CB 0.015 31.741 31.700 0.044 0.000 0.787 118 E N -0.275 119.960 120.200 0.058 0.000 2.285 118 E HA -0.043 4.308 4.350 0.000 0.000 0.194 118 E C 1.675 178.323 176.600 0.079 0.000 0.997 118 E CA 0.844 57.279 56.400 0.058 0.000 0.845 118 E CB -1.143 28.587 29.700 0.049 0.000 0.782 118 E HN 0.102 nan 8.360 nan 0.000 0.491 119 V N 1.978 121.950 119.914 0.097 0.000 2.331 119 V HA -0.079 4.042 4.120 0.000 0.000 0.242 119 V C 2.694 178.890 176.094 0.170 0.000 1.034 119 V CA 1.592 63.977 62.300 0.141 0.000 1.027 119 V CB -0.814 31.089 31.823 0.134 0.000 0.667 119 V HN 0.389 nan 8.190 nan 0.000 0.457 120 A N 0.330 123.248 122.820 0.163 0.000 1.927 120 A HA -0.277 4.043 4.320 0.000 0.000 0.220 120 A C 2.351 180.003 177.584 0.113 0.000 1.185 120 A CA 2.614 54.745 52.037 0.157 0.000 0.639 120 A CB -0.879 18.198 19.000 0.127 0.000 0.820 120 A HN 0.628 nan 8.150 nan 0.000 0.451 121 A N -1.184 121.686 122.820 0.083 0.000 1.969 121 A HA -0.089 4.231 4.320 0.000 0.000 0.218 121 A C 1.915 179.520 177.584 0.035 0.000 1.169 121 A CA 1.482 53.550 52.037 0.053 0.000 0.635 121 A CB -0.306 18.719 19.000 0.041 0.000 0.810 121 A HN 0.485 nan 8.150 nan 0.000 0.445 122 E N -0.497 119.733 120.200 0.049 0.000 2.358 122 E HA -0.064 4.286 4.350 0.000 0.000 0.195 122 E C -0.078 176.514 176.600 -0.012 0.000 1.010 122 E CA 0.276 56.687 56.400 0.017 0.000 0.856 122 E CB -0.140 29.590 29.700 0.049 0.000 0.795 122 E HN 0.673 nan 8.360 nan 0.000 0.504 123 E N 1.166 121.401 120.200 0.058 0.000 2.369 123 E HA -0.154 4.196 4.350 0.000 0.000 0.165 123 E C -2.398 174.234 176.600 0.053 0.000 1.622 123 E CA -0.278 56.170 56.400 0.081 0.000 0.660 123 E CB -0.306 29.411 29.700 0.028 0.000 1.085 123 E HN 0.085 nan 8.360 nan 0.000 0.346 124 P HA 0.149 nan 4.420 nan 0.000 0.274 124 P C -0.597 176.841 177.300 0.229 0.000 1.231 124 P CA 0.001 63.147 63.100 0.077 0.000 0.790 124 P CB 0.427 32.308 31.700 0.301 0.000 0.951 125 W N 1.857 122.952 121.300 -0.342 0.000 2.656 125 W HA 0.416 5.077 4.660 0.000 0.000 0.327 125 W C -0.878 175.416 176.519 -0.376 0.000 1.041 125 W CA -0.026 57.173 57.345 -0.242 0.000 1.229 125 W CB 0.885 30.237 29.460 -0.180 0.000 1.397 125 W HN 0.291 nan 8.180 nan 0.000 0.479 126 Y N 1.219 121.619 120.300 0.166 0.000 2.391 126 Y HA 0.639 5.189 4.550 0.001 0.000 0.341 126 Y C 0.703 176.576 175.900 -0.044 0.000 0.965 126 Y CA -1.321 56.836 58.100 0.094 0.000 1.067 126 Y CB 2.144 40.654 38.460 0.085 0.000 1.199 126 Y HN 0.482 nan 8.280 nan 0.000 0.450 127 G N 3.143 111.984 108.800 0.069 0.000 2.502 127 G HA2 0.556 4.516 3.960 0.000 0.000 0.311 127 G HA3 0.556 4.516 3.960 0.000 0.000 0.311 127 G C -1.500 173.396 174.900 -0.008 0.000 1.270 127 G CA -0.554 44.528 45.100 -0.029 0.000 0.948 127 G HN 0.612 nan 8.290 nan 0.000 0.487 128 I N -0.087 120.461 120.570 -0.037 0.000 2.441 128 I HA 0.597 4.768 4.170 0.000 0.000 0.295 128 I C -0.451 175.583 176.117 -0.138 0.000 0.994 128 I CA -0.921 60.331 61.300 -0.080 0.000 1.144 128 I CB 2.014 39.938 38.000 -0.126 0.000 1.314 128 I HN 0.413 nan 8.210 nan 0.000 0.445 129 E N 5.427 125.535 120.200 -0.153 0.000 2.070 129 E HA 0.218 4.569 4.350 0.000 0.000 0.261 129 E C -1.080 175.312 176.600 -0.347 0.000 0.926 129 E CA -0.581 55.692 56.400 -0.212 0.000 0.760 129 E CB 1.070 30.690 29.700 -0.132 0.000 1.133 129 E HN 0.506 nan 8.360 nan 0.000 0.420 130 Q N 3.224 122.695 119.800 -0.548 0.000 2.337 130 Q HA 0.088 4.429 4.340 0.000 0.000 0.255 130 Q C -0.881 174.902 176.000 -0.361 0.000 0.997 130 Q CA 0.217 55.667 55.803 -0.589 0.000 0.925 130 Q CB 0.501 28.602 28.738 -1.060 0.000 1.212 130 Q HN 0.345 nan 8.270 nan 0.000 0.436 131 E N 3.389 123.484 120.200 -0.174 0.000 2.214 131 E HA 0.471 4.822 4.350 0.000 0.000 0.274 131 E C -1.030 175.635 176.600 0.108 0.000 0.977 131 E CA -0.717 55.627 56.400 -0.093 0.000 0.827 131 E CB 1.127 30.728 29.700 -0.164 0.000 1.130 131 E HN 0.653 nan 8.360 nan 0.000 0.394 132 Y N -2.106 118.170 120.300 -0.040 0.000 2.705 132 Y HA 0.631 5.181 4.550 0.000 0.000 0.332 132 Y C -0.926 174.908 175.900 -0.109 0.000 1.221 132 Y CA -1.172 56.859 58.100 -0.115 0.000 1.059 132 Y CB 1.288 39.617 38.460 -0.219 0.000 1.298 132 Y HN 0.216 nan 8.280 nan 0.000 0.459 133 T N 2.457 116.964 114.554 -0.079 0.000 2.876 133 T HA 0.590 4.941 4.350 0.000 0.000 0.289 133 T C -0.953 173.695 174.700 -0.087 0.000 1.014 133 T CA -0.706 61.306 62.100 -0.146 0.000 0.986 133 T CB 1.535 70.270 68.868 -0.221 0.000 1.021 133 T HN 0.618 nan 8.240 nan 0.000 0.458 134 L N 3.072 124.254 121.223 -0.068 0.000 2.309 134 L HA 0.648 4.988 4.340 0.000 0.000 0.282 134 L C -0.688 176.079 176.870 -0.172 0.000 1.036 134 L CA -0.865 53.942 54.840 -0.054 0.000 0.806 134 L CB 1.044 43.134 42.059 0.051 0.000 1.220 134 L HN 0.366 nan 8.230 nan 0.000 0.429 135 L N 2.733 123.856 121.223 -0.166 0.000 2.388 135 L HA 0.426 4.767 4.340 0.000 0.000 0.264 135 L C -0.526 176.266 176.870 -0.131 0.000 0.998 135 L CA -0.807 53.913 54.840 -0.201 0.000 0.817 135 L CB 2.420 44.361 42.059 -0.196 0.000 1.338 135 L HN 0.583 nan 8.230 nan 0.000 0.414 136 Q N 2.369 122.102 119.800 -0.113 0.000 2.313 136 Q HA 0.115 4.455 4.340 0.000 0.000 0.266 136 Q C -0.255 175.712 176.000 -0.055 0.000 0.989 136 Q CA 0.085 55.850 55.803 -0.064 0.000 0.890 136 Q CB 1.207 29.926 28.738 -0.032 0.000 1.200 136 Q HN 0.280 nan 8.270 nan 0.000 0.396 137 K N 2.551 122.919 120.400 -0.053 0.000 2.485 137 K HA -0.185 4.135 4.320 0.000 0.000 0.277 137 K C -0.313 176.261 176.600 -0.043 0.000 0.990 137 K CA 0.484 56.741 56.287 -0.051 0.000 0.994 137 K CB 0.385 32.856 32.500 -0.048 0.000 0.906 137 K HN 0.676 nan 8.250 nan 0.000 0.488 138 D N 0.214 120.588 120.400 -0.043 0.000 3.164 138 D HA -0.233 4.407 4.640 0.000 0.000 0.194 138 D C 1.138 177.412 176.300 -0.042 0.000 1.437 138 D CA 2.580 56.556 54.000 -0.041 0.000 2.125 138 D CB -1.189 39.587 40.800 -0.040 0.000 1.321 138 D HN 0.804 nan 8.370 nan 0.000 0.465 139 T N -2.141 112.390 114.554 -0.039 0.000 3.014 139 T HA 0.059 4.409 4.350 0.000 0.000 0.263 139 T C 0.874 175.569 174.700 -0.008 0.000 1.078 139 T CA 1.315 63.389 62.100 -0.044 0.000 1.135 139 T CB 0.059 68.897 68.868 -0.050 0.000 0.895 139 T HN 0.200 nan 8.240 nan 0.000 0.480 140 N N 0.136 118.836 118.700 0.000 0.000 2.776 140 N HA -0.122 4.618 4.740 0.000 0.000 0.250 140 N C -0.869 174.674 175.510 0.055 0.000 1.112 140 N CA 0.689 53.736 53.050 -0.005 0.000 0.733 140 N CB -1.769 36.710 38.487 -0.013 0.000 1.097 140 N HN 0.774 nan 8.380 nan 0.000 0.558 141 W N 0.505 121.652 121.300 -0.255 0.000 2.551 141 W HA 0.399 5.060 4.660 0.001 0.000 0.330 141 W C -2.290 173.948 176.519 -0.467 0.000 1.063 141 W CA -1.962 55.166 57.345 -0.362 0.000 1.222 141 W CB 1.433 30.729 29.460 -0.273 0.000 1.349 141 W HN -0.130 nan 8.180 nan 0.000 0.536 142 P HA -0.073 nan 4.420 nan 0.000 0.265 142 P C 0.064 176.931 177.300 -0.721 0.000 1.193 142 P CA 0.327 62.724 63.100 -1.172 0.000 0.765 142 P CB 0.415 30.691 31.700 -2.373 0.000 0.823 143 L N 3.348 124.339 121.223 -0.387 0.000 2.601 143 L HA -0.039 4.302 4.340 0.000 0.000 0.277 143 L C 1.530 178.239 176.870 -0.270 0.000 1.219 143 L CA 1.672 56.393 54.840 -0.199 0.000 0.915 143 L CB -0.695 41.330 42.059 -0.057 0.000 1.160 143 L HN 0.854 nan 8.230 nan 0.000 0.494 144 G N 3.004 111.584 108.800 -0.366 0.000 2.241 144 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 144 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 144 G C -0.341 174.224 174.900 -0.558 0.000 0.998 144 G CA -0.077 44.458 45.100 -0.943 0.000 0.621 144 G HN 0.578 nan 8.290 nan 0.000 0.519 145 W N 3.047 124.010 121.300 -0.561 0.000 2.261 145 W HA 0.575 5.235 4.660 0.000 0.000 0.323 145 W C -1.464 174.993 176.519 -0.103 0.000 1.243 145 W CA -2.248 54.886 57.345 -0.352 0.000 1.210 145 W CB 0.110 29.241 29.460 -0.549 0.000 1.149 145 W HN 0.039 nan 8.180 nan 0.000 0.562 146 P HA 0.224 nan 4.420 nan 0.000 0.274 146 P C -0.385 177.028 177.300 0.188 0.000 1.231 146 P CA -0.203 62.975 63.100 0.130 0.000 0.790 146 P CB 1.060 32.804 31.700 0.073 0.000 0.951 147 I N 0.830 121.423 120.570 0.038 0.000 2.556 147 I HA 0.266 4.436 4.170 0.000 0.000 0.284 147 I C 1.545 177.498 176.117 -0.274 0.000 1.114 147 I CA 0.512 61.716 61.300 -0.160 0.000 1.418 147 I CB -0.561 37.343 38.000 -0.160 0.000 1.394 147 I HN 0.695 nan 8.210 nan 0.000 0.552 148 G N 3.741 112.167 108.800 -0.623 0.000 2.198 148 G HA2 0.003 3.963 3.960 0.000 0.000 0.257 148 G HA3 0.003 3.963 3.960 0.000 0.000 0.257 148 G C 0.157 174.903 174.900 -0.256 0.000 1.042 148 G CA 0.014 44.804 45.100 -0.516 0.000 0.791 148 G HN 1.280 nan 8.290 nan 0.000 0.502 149 G N -1.839 106.868 108.800 -0.155 0.000 2.606 149 G HA2 0.795 4.755 3.960 0.000 0.000 0.300 149 G HA3 0.795 4.755 3.960 0.000 0.000 0.300 149 G C -1.290 173.573 174.900 -0.061 0.000 1.360 149 G CA -0.842 44.257 45.100 -0.001 0.000 0.783 149 G HN 0.609 nan 8.290 nan 0.000 0.484 150 F N 0.501 120.555 119.950 0.172 0.000 2.599 150 F HA 0.668 5.195 4.527 0.000 0.000 0.311 150 F C -1.792 173.886 175.800 -0.203 0.000 1.076 150 F CA -1.471 56.470 58.000 -0.098 0.000 0.937 150 F CB 2.346 41.376 39.000 0.050 0.000 1.282 150 F HN 0.335 nan 8.300 nan 0.000 0.460 151 P HA 0.282 nan 4.420 nan 0.000 0.289 151 P C -0.138 177.232 177.300 0.117 0.000 1.299 151 P CA -0.342 62.668 63.100 -0.150 0.000 0.766 151 P CB 0.404 31.853 31.700 -0.418 0.000 1.226 152 G N 0.248 109.173 108.800 0.209 0.000 2.630 152 G HA2 0.281 4.241 3.960 0.000 0.000 0.236 152 G HA3 0.281 4.241 3.960 0.000 0.000 0.236 152 G C -2.324 172.755 174.900 0.298 0.000 1.248 152 G CA -0.562 44.664 45.100 0.210 0.000 0.844 152 G HN 0.370 nan 8.290 nan 0.000 0.588 153 P HA 0.096 nan 4.420 nan 0.000 0.272 153 P C 0.099 177.478 177.300 0.132 0.000 1.230 153 P CA -0.286 62.824 63.100 0.017 0.000 0.788 153 P CB 0.477 32.117 31.700 -0.101 0.000 0.949 154 Q N -0.020 119.835 119.800 0.091 0.000 2.414 154 Q HA 0.285 4.625 4.340 0.000 0.000 0.288 154 Q C 1.084 177.105 176.000 0.033 0.000 1.086 154 Q CA 1.483 57.421 55.803 0.225 0.000 0.943 154 Q CB -0.050 28.774 28.738 0.144 0.000 1.282 154 Q HN 0.837 nan 8.270 nan 0.000 0.438 155 G N 1.533 110.332 108.800 -0.001 0.000 4.241 155 G HA2 -0.147 3.813 3.960 0.000 0.000 0.193 155 G HA3 -0.147 3.813 3.960 0.000 0.000 0.193 155 G C -1.819 172.982 174.900 -0.165 0.000 1.789 155 G CA -0.042 45.003 45.100 -0.092 0.000 1.025 155 G HN 0.619 nan 8.290 nan 0.000 0.346 156 P HA 0.277 nan 4.420 nan 0.000 0.249 156 P C 0.771 177.874 177.300 -0.328 0.000 1.229 156 P CA 0.472 63.352 63.100 -0.366 0.000 0.788 156 P CB -0.176 31.269 31.700 -0.426 0.000 1.072 157 Y N -1.437 118.868 120.300 0.008 0.000 2.269 157 Y HA -0.005 4.545 4.550 0.001 0.000 0.294 157 Y C 1.349 177.197 175.900 -0.088 0.000 1.120 157 Y CA -0.425 57.643 58.100 -0.054 0.000 1.159 157 Y CB -0.944 37.505 38.460 -0.018 0.000 1.024 157 Y HN -0.185 nan 8.280 nan 0.000 0.532 158 Y N 1.316 121.624 120.300 0.013 0.000 2.852 158 Y HA -0.070 4.481 4.550 0.000 0.000 0.343 158 Y C 0.737 176.593 175.900 -0.072 0.000 1.280 158 Y CA -0.562 57.506 58.100 -0.053 0.000 1.604 158 Y CB -0.236 38.211 38.460 -0.023 0.000 1.216 158 Y HN 0.395 nan 8.280 nan 0.000 0.541 159 C N 3.929 122.875 119.300 -0.591 0.000 4.259 159 C HA -0.206 4.254 4.460 0.000 0.000 0.294 159 C C 1.263 176.140 174.990 -0.187 0.000 1.459 159 C CA 0.528 59.287 59.018 -0.432 0.000 2.016 159 C CB -2.428 25.002 27.740 -0.515 0.000 1.274 159 C HN 1.248 nan 8.230 nan 0.000 0.792 160 G N -0.407 108.301 108.800 -0.152 0.000 2.528 160 G HA2 0.721 4.681 3.960 0.000 0.000 0.289 160 G HA3 0.721 4.681 3.960 0.000 0.000 0.289 160 G C -0.487 174.383 174.900 -0.050 0.000 1.192 160 G CA -0.119 44.932 45.100 -0.083 0.000 0.921 160 G HN 1.120 nan 8.290 nan 0.000 0.512 161 I N -2.860 117.690 120.570 -0.034 0.000 2.828 161 I HA 0.916 5.086 4.170 0.000 0.000 0.302 161 I C 0.126 176.228 176.117 -0.025 0.000 1.101 161 I CA -0.829 60.464 61.300 -0.012 0.000 1.031 161 I CB 2.282 40.285 38.000 0.004 0.000 1.231 161 I HN 1.331 nan 8.210 nan 0.000 0.427 162 G N 2.323 111.113 108.800 -0.017 0.000 2.484 162 G HA2 0.273 4.233 3.960 0.000 0.000 0.685 162 G HA3 0.273 4.233 3.960 0.000 0.000 0.685 162 G C 0.067 174.948 174.900 -0.031 0.000 1.294 162 G CA -0.233 44.859 45.100 -0.014 0.000 0.879 162 G HN 1.364 nan 8.290 nan 0.000 0.646 163 A N -0.226 122.600 122.820 0.010 0.000 2.015 163 A HA 0.157 4.477 4.320 0.000 0.000 0.219 163 A C 1.915 179.541 177.584 0.069 0.000 1.163 163 A CA 2.398 54.462 52.037 0.045 0.000 0.646 163 A CB -0.350 18.701 19.000 0.084 0.000 0.806 163 A HN 1.165 nan 8.150 nan 0.000 0.448 164 E N 0.065 120.302 120.200 0.062 0.000 2.479 164 E HA 0.069 4.419 4.350 0.000 0.000 0.193 164 E C 1.261 177.915 176.600 0.090 0.000 1.049 164 E CA 0.777 57.275 56.400 0.163 0.000 0.870 164 E CB 0.014 29.801 29.700 0.145 0.000 0.944 164 E HN 0.671 nan 8.360 nan 0.000 0.492 165 K N -0.156 120.147 120.400 -0.162 0.000 2.387 165 K HA 0.208 4.528 4.320 0.000 0.000 0.197 165 K C 0.438 176.700 176.600 -0.564 0.000 1.127 165 K CA 0.368 56.567 56.287 -0.146 0.000 0.950 165 K CB 0.815 33.272 32.500 -0.073 0.000 1.017 165 K HN 0.003 nan 8.250 nan 0.000 0.519 166 S N 1.320 116.609 115.700 -0.686 0.000 2.669 166 S HA 0.470 4.940 4.470 0.000 0.000 0.315 166 S C -1.238 173.147 174.600 -0.357 0.000 1.106 166 S CA -0.841 57.112 58.200 -0.412 0.000 1.107 166 S CB 0.093 63.255 63.200 -0.064 0.000 0.990 166 S HN 0.066 nan 8.310 nan 0.000 0.471 167 F N 3.152 123.300 119.950 0.330 0.000 2.361 167 F HA 0.639 5.167 4.527 0.001 0.000 0.364 167 F C 1.379 177.388 175.800 0.348 0.000 1.120 167 F CA -0.528 57.643 58.000 0.284 0.000 1.102 167 F CB 1.221 40.332 39.000 0.185 0.000 1.183 167 F HN 0.851 nan 8.300 nan 0.000 0.476 168 G N 2.269 111.245 108.800 0.293 0.000 2.131 168 G HA2 -0.279 3.682 3.960 0.000 0.000 0.201 168 G HA3 -0.279 3.682 3.960 0.000 0.000 0.201 168 G C 1.343 176.100 174.900 -0.239 0.000 1.000 168 G CA 0.133 45.261 45.100 0.048 0.000 0.680 168 G HN 0.657 nan 8.290 nan 0.000 0.514 169 R N 0.096 120.489 120.500 -0.179 0.000 2.117 169 R HA -0.139 4.201 4.340 0.000 0.000 0.243 169 R C 2.130 178.282 176.300 -0.248 0.000 1.143 169 R CA 2.121 58.015 56.100 -0.344 0.000 0.968 169 R CB -0.336 29.925 30.300 -0.065 0.000 0.863 169 R HN 0.412 nan 8.270 nan 0.000 0.444 170 D N 0.401 120.725 120.400 -0.126 0.000 2.412 170 D HA -0.263 4.377 4.640 0.000 0.000 0.191 170 D C 1.752 177.985 176.300 -0.111 0.000 1.019 170 D CA 2.120 56.068 54.000 -0.087 0.000 0.866 170 D CB -0.302 40.468 40.800 -0.052 0.000 0.966 170 D HN 0.291 nan 8.370 nan 0.000 0.459 171 I N -0.198 120.282 120.570 -0.150 0.000 2.179 171 I HA -0.242 3.928 4.170 0.000 0.000 0.242 171 I C 2.432 178.461 176.117 -0.147 0.000 1.088 171 I CA 0.576 61.797 61.300 -0.132 0.000 1.357 171 I CB -0.167 37.746 38.000 -0.144 0.000 1.051 171 I HN -0.048 nan 8.210 nan 0.000 0.409 172 V N 0.555 120.290 119.914 -0.299 0.000 2.255 172 V HA -0.328 3.792 4.120 0.000 0.000 0.247 172 V C 2.078 178.149 176.094 -0.039 0.000 1.051 172 V CA 2.116 64.267 62.300 -0.248 0.000 1.018 172 V CB -0.707 30.757 31.823 -0.599 0.000 0.641 172 V HN 0.403 nan 8.190 nan 0.000 0.445 173 D N 0.021 120.389 120.400 -0.053 0.000 2.178 173 D HA -0.095 4.546 4.640 0.000 0.000 0.201 173 D C 2.182 178.503 176.300 0.035 0.000 0.980 173 D CA 1.511 55.537 54.000 0.044 0.000 0.842 173 D CB -0.207 40.593 40.800 -0.001 0.000 0.948 173 D HN 0.448 nan 8.370 nan 0.000 0.472 174 A N 0.437 123.255 122.820 -0.003 0.000 1.858 174 A HA -0.226 4.094 4.320 0.000 0.000 0.216 174 A C 2.117 179.699 177.584 -0.004 0.000 1.190 174 A CA 1.610 53.636 52.037 -0.018 0.000 0.617 174 A CB -0.921 18.067 19.000 -0.020 0.000 0.827 174 A HN 0.363 nan 8.150 nan 0.000 0.443 175 H N -2.051 116.971 119.070 -0.079 0.000 2.290 175 H HA -0.225 4.331 4.556 0.001 0.000 0.298 175 H C 1.985 177.276 175.328 -0.062 0.000 1.087 175 H CA 2.264 58.241 56.048 -0.118 0.000 1.291 175 H CB -0.534 29.119 29.762 -0.183 0.000 1.369 175 H HN 0.660 nan 8.280 nan 0.000 0.492 176 Y N 1.476 121.731 120.300 -0.076 0.000 2.062 176 Y HA -0.326 4.224 4.550 0.001 0.000 0.276 176 Y C 2.776 178.581 175.900 -0.158 0.000 1.189 176 Y CA 1.860 59.895 58.100 -0.108 0.000 1.130 176 Y CB 0.072 38.525 38.460 -0.012 0.000 0.959 176 Y HN 0.236 nan 8.280 nan 0.000 0.499 177 K N -0.171 120.221 120.400 -0.013 0.000 2.057 177 K HA -0.154 4.167 4.320 0.000 0.000 0.206 177 K C 2.313 178.852 176.600 -0.103 0.000 1.050 177 K CA 0.785 57.010 56.287 -0.103 0.000 0.935 177 K CB -0.346 32.079 32.500 -0.125 0.000 0.715 177 K HN 0.373 nan 8.250 nan 0.000 0.439 178 A N 1.590 124.302 122.820 -0.179 0.000 1.869 178 A HA -0.269 4.052 4.320 0.000 0.000 0.218 178 A C 2.515 179.977 177.584 -0.203 0.000 1.203 178 A CA 1.954 53.834 52.037 -0.260 0.000 0.638 178 A CB -1.285 17.494 19.000 -0.368 0.000 0.831 178 A HN 0.439 nan 8.150 nan 0.000 0.450 179 C N -0.976 118.133 119.300 -0.318 0.000 2.413 179 C HA -0.118 4.343 4.460 0.000 0.000 0.277 179 C C 2.674 177.601 174.990 -0.104 0.000 1.228 179 C CA 1.140 59.984 59.018 -0.291 0.000 1.731 179 C CB -1.659 25.808 27.740 -0.454 0.000 2.042 179 C HN 0.645 nan 8.230 nan 0.000 0.468 180 L N -0.514 120.690 121.223 -0.032 0.000 2.043 180 L HA -0.249 4.091 4.340 0.000 0.000 0.212 180 L C 2.500 179.380 176.870 0.017 0.000 1.075 180 L CA 2.224 57.068 54.840 0.007 0.000 0.752 180 L CB -0.839 41.220 42.059 -0.000 0.000 0.891 180 L HN 0.486 nan 8.230 nan 0.000 0.432 181 Y N 0.422 120.663 120.300 -0.099 0.000 2.181 181 Y HA -0.252 4.298 4.550 0.001 0.000 0.288 181 Y C 2.438 178.305 175.900 -0.055 0.000 1.146 181 Y CA 1.383 59.433 58.100 -0.084 0.000 1.164 181 Y CB -0.189 38.201 38.460 -0.116 0.000 0.982 181 Y HN 0.101 nan 8.280 nan 0.000 0.515 182 A N -0.180 122.688 122.820 0.080 0.000 2.015 182 A HA 0.137 4.457 4.320 0.000 0.000 0.219 182 A C 1.996 179.635 177.584 0.092 0.000 1.163 182 A CA 1.542 53.616 52.037 0.061 0.000 0.646 182 A CB -1.300 17.714 19.000 0.023 0.000 0.806 182 A HN 1.098 nan 8.150 nan 0.000 0.448 183 G N -1.883 106.950 108.800 0.055 0.000 2.154 183 G HA2 -0.122 3.838 3.960 0.000 0.000 0.186 183 G HA3 -0.122 3.838 3.960 0.000 0.000 0.186 183 G C -0.050 174.953 174.900 0.172 0.000 1.000 183 G CA -0.088 45.078 45.100 0.109 0.000 0.664 183 G HN 0.308 nan 8.290 nan 0.000 0.513 184 I N 1.320 121.920 120.570 0.050 0.000 2.556 184 I HA 0.127 4.297 4.170 0.000 0.000 0.284 184 I C 0.712 176.831 176.117 0.004 0.000 1.114 184 I CA -0.564 60.724 61.300 -0.021 0.000 1.418 184 I CB 0.760 38.654 38.000 -0.175 0.000 1.394 184 I HN 0.147 nan 8.210 nan 0.000 0.552 185 N N 7.037 125.746 118.700 0.016 0.000 2.671 185 N HA 0.131 4.871 4.740 0.000 0.000 0.274 185 N C -0.586 174.925 175.510 0.001 0.000 1.188 185 N CA 0.046 53.096 53.050 -0.002 0.000 1.065 185 N CB -0.141 38.328 38.487 -0.031 0.000 1.415 185 N HN 0.583 nan 8.380 nan 0.000 0.511 186 I N 2.000 122.584 120.570 0.024 0.000 2.336 186 I HA 0.195 4.365 4.170 0.000 0.000 0.292 186 I C 0.945 177.098 176.117 0.058 0.000 0.991 186 I CA -0.180 61.141 61.300 0.036 0.000 1.227 186 I CB 0.939 38.942 38.000 0.005 0.000 1.366 186 I HN 0.480 nan 8.210 nan 0.000 0.466 187 S N 4.783 120.498 115.700 0.025 0.000 2.492 187 S HA 0.552 5.023 4.470 0.000 0.000 0.218 187 S C 0.652 175.276 174.600 0.040 0.000 1.016 187 S CA 0.179 58.399 58.200 0.033 0.000 0.916 187 S CB 0.338 63.537 63.200 -0.002 0.000 0.791 187 S HN 0.962 nan 8.310 nan 0.000 0.513 188 G N 0.839 109.598 108.800 -0.069 0.000 2.325 188 G HA2 0.455 4.415 3.960 0.000 0.000 0.297 188 G HA3 0.455 4.415 3.960 0.000 0.000 0.297 188 G C -1.592 173.186 174.900 -0.203 0.000 1.448 188 G CA -0.556 44.470 45.100 -0.124 0.000 0.838 188 G HN 0.750 nan 8.290 nan 0.000 0.579 189 I N -1.875 118.606 120.570 -0.148 0.000 3.174 189 I HA 0.986 5.157 4.170 0.000 0.000 0.313 189 I C -0.963 175.200 176.117 0.077 0.000 1.155 189 I CA -1.406 59.881 61.300 -0.021 0.000 0.977 189 I CB 2.854 40.824 38.000 -0.050 0.000 1.248 189 I HN 0.969 nan 8.210 nan 0.000 0.453 190 N N 0.480 119.264 118.700 0.139 0.000 2.935 190 N HA 0.497 5.237 4.740 0.000 0.000 0.248 190 N C -0.910 174.622 175.510 0.036 0.000 1.276 190 N CA -0.817 52.272 53.050 0.065 0.000 0.906 190 N CB 1.192 39.633 38.487 -0.075 0.000 1.564 190 N HN 0.998 nan 8.380 nan 0.000 0.500 191 G N 0.196 108.859 108.800 -0.228 0.000 2.378 191 G HA2 0.317 4.277 3.960 0.000 0.000 0.255 191 G HA3 0.317 4.277 3.960 0.000 0.000 0.255 191 G C -0.364 174.186 174.900 -0.584 0.000 1.270 191 G CA -0.185 44.399 45.100 -0.860 0.000 0.876 191 G HN 0.548 nan 8.290 nan 0.000 0.521 192 E N 0.869 120.748 120.200 -0.536 0.000 2.504 192 E HA 0.205 4.555 4.350 0.000 0.000 0.253 192 E C 1.655 178.240 176.600 -0.026 0.000 1.151 192 E CA -0.773 55.525 56.400 -0.169 0.000 0.972 192 E CB 1.532 31.150 29.700 -0.137 0.000 1.247 192 E HN 0.129 nan 8.360 nan 0.000 0.519 193 V N 0.561 120.556 119.914 0.135 0.000 2.427 193 V HA -0.133 3.987 4.120 0.000 0.000 0.248 193 V C 1.521 177.747 176.094 0.220 0.000 1.051 193 V CA 1.301 63.721 62.300 0.199 0.000 1.048 193 V CB -0.250 31.663 31.823 0.149 0.000 0.666 193 V HN 0.531 nan 8.190 nan 0.000 0.456 194 M N 3.145 122.827 119.600 0.136 0.000 2.144 194 M HA 0.343 4.823 4.480 0.000 0.000 0.356 194 M C -2.561 173.727 176.300 -0.019 0.000 1.217 194 M CA -1.916 53.487 55.300 0.171 0.000 1.087 194 M CB 1.672 34.379 32.600 0.179 0.000 1.609 194 M HN -0.041 nan 8.290 nan 0.000 0.467 195 P HA 0.103 nan 4.420 nan 0.000 0.263 195 P C 0.458 177.825 177.300 0.112 0.000 1.195 195 P CA 1.059 63.962 63.100 -0.329 0.000 0.762 195 P CB 0.515 31.711 31.700 -0.840 0.000 0.799 196 G N 1.745 110.613 108.800 0.113 0.000 2.176 196 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 196 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 196 G C -0.025 174.863 174.900 -0.020 0.000 0.986 196 G CA -0.108 45.078 45.100 0.143 0.000 0.643 196 G HN 0.703 nan 8.290 nan 0.000 0.522 197 Q N -0.528 119.125 119.800 -0.245 0.000 2.316 197 Q HA 0.630 4.970 4.340 0.000 0.000 0.264 197 Q C -0.662 174.992 176.000 -0.575 0.000 0.987 197 Q CA -1.010 54.610 55.803 -0.305 0.000 0.852 197 Q CB 1.151 29.755 28.738 -0.223 0.000 1.287 197 Q HN 0.325 nan 8.270 nan 0.000 0.448 198 W N 1.262 122.201 121.300 -0.601 0.000 3.021 198 W HA 0.552 5.212 4.660 0.000 0.000 0.337 198 W C -0.684 175.487 176.519 -0.580 0.000 1.171 198 W CA -0.523 56.479 57.345 -0.571 0.000 1.060 198 W CB 1.486 30.623 29.460 -0.538 0.000 1.472 198 W HN 0.578 nan 8.180 nan 0.000 0.594 199 E N 0.950 121.184 120.200 0.057 0.000 2.352 199 E HA 0.456 4.806 4.350 0.000 0.000 0.280 199 E C -1.854 174.881 176.600 0.225 0.000 0.930 199 E CA -0.687 55.739 56.400 0.043 0.000 0.765 199 E CB 1.789 31.462 29.700 -0.044 0.000 1.219 199 E HN 0.280 nan 8.360 nan 0.000 0.434 200 F N 0.548 120.575 119.950 0.129 0.000 2.588 200 F HA 0.644 5.171 4.527 0.000 0.000 0.314 200 F C -1.161 174.631 175.800 -0.013 0.000 1.069 200 F CA -0.882 57.132 58.000 0.024 0.000 0.931 200 F CB 1.414 40.441 39.000 0.046 0.000 1.260 200 F HN 0.219 nan 8.300 nan 0.000 0.465 201 Q N 1.658 121.526 119.800 0.114 0.000 2.331 201 Q HA 0.603 4.943 4.340 0.000 0.000 0.267 201 Q C -1.194 174.873 176.000 0.110 0.000 1.006 201 Q CA -0.921 54.895 55.803 0.022 0.000 0.818 201 Q CB 2.520 31.253 28.738 -0.008 0.000 1.276 201 Q HN 0.665 nan 8.270 nan 0.000 0.450 202 V N 3.192 123.151 119.914 0.075 0.000 2.322 202 V HA 0.373 4.493 4.120 0.000 0.000 0.258 202 V C 0.901 176.985 176.094 -0.016 0.000 1.074 202 V CA -0.290 62.043 62.300 0.056 0.000 0.909 202 V CB 0.208 32.062 31.823 0.051 0.000 1.090 202 V HN 0.901 nan 8.190 nan 0.000 0.486 203 G N 6.889 115.670 108.800 -0.032 0.000 2.593 203 G HA2 0.164 4.124 3.960 0.000 0.000 0.279 203 G HA3 0.164 4.124 3.960 0.000 0.000 0.279 203 G C -2.407 172.402 174.900 -0.151 0.000 1.329 203 G CA -0.771 44.279 45.100 -0.085 0.000 1.036 203 G HN 0.579 nan 8.290 nan 0.000 0.555 204 P HA 0.242 nan 4.420 nan 0.000 0.269 204 P C -0.722 176.292 177.300 -0.478 0.000 1.263 204 P CA 0.169 63.021 63.100 -0.413 0.000 0.813 204 P CB 0.913 32.221 31.700 -0.654 0.000 0.868 205 S N 1.919 117.459 115.700 -0.267 0.000 2.513 205 S HA 0.439 4.910 4.470 0.000 0.000 0.299 205 S C -0.180 174.388 174.600 -0.053 0.000 1.087 205 S CA -0.808 57.287 58.200 -0.175 0.000 1.012 205 S CB 1.570 64.729 63.200 -0.067 0.000 1.044 205 S HN 0.372 nan 8.310 nan 0.000 0.485 206 V N 2.627 122.517 119.914 -0.041 0.000 2.461 206 V HA 0.753 4.873 4.120 0.000 0.000 0.275 206 V C 0.987 177.082 176.094 0.002 0.000 1.047 206 V CA 0.741 63.100 62.300 0.098 0.000 0.955 206 V CB -0.168 31.741 31.823 0.144 0.000 0.988 206 V HN 1.212 nan 8.190 nan 0.000 0.471 207 G N 5.160 113.948 108.800 -0.019 0.000 2.702 207 G HA2 -0.418 3.542 3.960 0.000 0.000 0.342 207 G HA3 -0.418 3.542 3.960 0.000 0.000 0.342 207 G C 0.714 175.010 174.900 -1.005 0.000 1.258 207 G CA 1.240 45.804 45.100 -0.892 0.000 0.990 207 G HN 1.374 nan 8.290 nan 0.000 0.548 208 I N 2.107 122.227 120.570 -0.749 0.000 2.286 208 I HA -0.091 4.080 4.170 0.000 0.000 0.248 208 I C 3.101 179.207 176.117 -0.017 0.000 1.115 208 I CA 2.704 63.869 61.300 -0.225 0.000 1.392 208 I CB -0.467 37.560 38.000 0.046 0.000 1.065 208 I HN 0.776 nan 8.210 nan 0.000 0.418 209 S N -1.445 114.237 115.700 -0.029 0.000 2.474 209 S HA -0.162 4.308 4.470 0.000 0.000 0.235 209 S C 2.156 176.782 174.600 0.044 0.000 0.997 209 S CA 1.246 59.480 58.200 0.056 0.000 0.949 209 S CB -0.885 62.341 63.200 0.043 0.000 0.766 209 S HN 0.521 nan 8.310 nan 0.000 0.517 210 S N 1.961 117.641 115.700 -0.034 0.000 2.344 210 S HA 0.008 4.478 4.470 0.000 0.000 0.217 210 S C 2.173 176.716 174.600 -0.094 0.000 1.033 210 S CA 1.577 59.739 58.200 -0.063 0.000 1.017 210 S CB -1.463 61.671 63.200 -0.109 0.000 0.941 210 S HN 0.736 nan 8.310 nan 0.000 0.430 211 G N 1.413 110.150 108.800 -0.104 0.000 2.556 211 G HA2 -0.303 3.658 3.960 0.000 0.000 0.220 211 G HA3 -0.303 3.658 3.960 0.000 0.000 0.220 211 G C 1.179 175.977 174.900 -0.170 0.000 1.156 211 G CA 1.486 46.435 45.100 -0.252 0.000 0.766 211 G HN 0.546 nan 8.290 nan 0.000 0.583 212 D N 0.187 120.701 120.400 0.190 0.000 2.104 212 D HA -0.083 4.557 4.640 0.000 0.000 0.194 212 D C 2.695 179.107 176.300 0.187 0.000 0.994 212 D CA 1.083 55.265 54.000 0.303 0.000 0.830 212 D CB -0.345 40.671 40.800 0.359 0.000 0.959 212 D HN 0.437 nan 8.370 nan 0.000 0.452 213 Q N -0.007 119.858 119.800 0.108 0.000 2.119 213 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 213 Q C 2.375 178.327 176.000 -0.080 0.000 0.972 213 Q CA 0.556 56.349 55.803 -0.016 0.000 0.847 213 Q CB 0.125 28.877 28.738 0.023 0.000 0.903 213 Q HN 0.113 nan 8.270 nan 0.000 0.433 214 V N -0.346 119.501 119.914 -0.112 0.000 2.295 214 V HA -0.269 3.851 4.120 0.000 0.000 0.246 214 V C 1.653 177.624 176.094 -0.205 0.000 1.049 214 V CA 1.896 64.086 62.300 -0.184 0.000 1.024 214 V CB -0.590 31.016 31.823 -0.361 0.000 0.648 214 V HN 0.492 nan 8.190 nan 0.000 0.447 215 W N -0.423 120.768 121.300 -0.181 0.000 2.335 215 W HA -0.187 4.473 4.660 0.000 0.000 0.311 215 W C 2.460 178.937 176.519 -0.071 0.000 1.213 215 W CA 1.488 58.745 57.345 -0.147 0.000 1.274 215 W CB -0.722 28.643 29.460 -0.158 0.000 1.148 215 W HN -0.004 nan 8.180 nan 0.000 0.498 216 V N 0.521 120.504 119.914 0.115 0.000 2.407 216 V HA -0.315 3.805 4.120 0.000 0.000 0.248 216 V C 2.285 178.368 176.094 -0.017 0.000 1.055 216 V CA 1.886 64.171 62.300 -0.026 0.000 1.049 216 V CB -1.521 30.077 31.823 -0.376 0.000 0.662 216 V HN 0.271 nan 8.190 nan 0.000 0.455 217 A N 0.027 122.802 122.820 -0.074 0.000 1.902 217 A HA -0.238 4.082 4.320 0.000 0.000 0.217 217 A C 2.377 180.011 177.584 0.084 0.000 1.181 217 A CA 1.886 53.886 52.037 -0.062 0.000 0.623 217 A CB -0.474 18.482 19.000 -0.074 0.000 0.818 217 A HN 0.515 nan 8.150 nan 0.000 0.443 218 R N -2.292 118.273 120.500 0.108 0.000 2.092 218 R HA -0.129 4.211 4.340 0.000 0.000 0.231 218 R C 2.151 178.547 176.300 0.159 0.000 1.119 218 R CA 1.586 57.754 56.100 0.114 0.000 0.970 218 R CB -0.525 29.750 30.300 -0.042 0.000 0.864 218 R HN 0.711 nan 8.270 nan 0.000 0.440 219 Y N 1.546 121.896 120.300 0.084 0.000 2.097 219 Y HA -0.231 4.319 4.550 0.001 0.000 0.282 219 Y C 1.981 177.938 175.900 0.095 0.000 1.152 219 Y CA 1.646 59.790 58.100 0.073 0.000 1.136 219 Y CB -0.203 38.295 38.460 0.063 0.000 0.975 219 Y HN -0.074 nan 8.280 nan 0.000 0.498 220 I N -0.442 120.272 120.570 0.240 0.000 2.208 220 I HA -0.313 3.858 4.170 0.000 0.000 0.245 220 I C 2.356 178.582 176.117 0.183 0.000 1.097 220 I CA 1.370 62.812 61.300 0.238 0.000 1.363 220 I CB -0.529 37.533 38.000 0.103 0.000 1.051 220 I HN 0.339 nan 8.210 nan 0.000 0.413 221 L N 1.020 122.313 121.223 0.117 0.000 1.989 221 L HA -0.255 4.085 4.340 0.000 0.000 0.211 221 L C 2.476 179.271 176.870 -0.126 0.000 1.071 221 L CA 2.053 56.827 54.840 -0.110 0.000 0.749 221 L CB -0.561 41.236 42.059 -0.436 0.000 0.890 221 L HN 0.203 nan 8.230 nan 0.000 0.431 222 E N -1.217 118.911 120.200 -0.120 0.000 2.150 222 E HA -0.192 4.158 4.350 0.000 0.000 0.193 222 E C 2.210 178.679 176.600 -0.217 0.000 0.985 222 E CA 0.562 56.869 56.400 -0.154 0.000 0.814 222 E CB 0.032 29.666 29.700 -0.109 0.000 0.752 222 E HN 0.339 nan 8.360 nan 0.000 0.466 223 R N 0.176 120.495 120.500 -0.302 0.000 2.115 223 R HA -0.077 4.263 4.340 0.000 0.000 0.230 223 R C 2.300 178.453 176.300 -0.245 0.000 1.111 223 R CA 0.857 56.709 56.100 -0.414 0.000 0.976 223 R CB -0.329 29.526 30.300 -0.741 0.000 0.870 223 R HN 0.374 nan 8.270 nan 0.000 0.445 224 I N 0.618 121.157 120.570 -0.051 0.000 2.233 224 I HA -0.234 3.936 4.170 0.000 0.000 0.243 224 I C 2.522 178.605 176.117 -0.057 0.000 1.093 224 I CA 1.721 63.037 61.300 0.026 0.000 1.380 224 I CB -0.653 37.404 38.000 0.094 0.000 1.067 224 I HN 0.246 nan 8.210 nan 0.000 0.413 225 T N -1.510 112.988 114.554 -0.094 0.000 2.720 225 T HA -0.279 4.071 4.350 0.000 0.000 0.268 225 T C 1.705 176.344 174.700 -0.102 0.000 1.037 225 T CA 1.615 63.655 62.100 -0.100 0.000 1.144 225 T CB -0.559 68.236 68.868 -0.121 0.000 0.864 225 T HN 0.433 nan 8.240 nan 0.000 0.444 226 E N 0.996 121.119 120.200 -0.129 0.000 2.086 226 E HA -0.177 4.173 4.350 0.000 0.000 0.200 226 E C 2.199 178.734 176.600 -0.108 0.000 1.012 226 E CA 1.673 57.995 56.400 -0.130 0.000 0.812 226 E CB -0.404 29.191 29.700 -0.174 0.000 0.743 226 E HN 0.677 nan 8.360 nan 0.000 0.453 227 I N 0.812 121.318 120.570 -0.107 0.000 2.208 227 I HA -0.276 3.894 4.170 0.000 0.000 0.245 227 I C 2.481 178.566 176.117 -0.054 0.000 1.097 227 I CA 1.154 62.408 61.300 -0.075 0.000 1.363 227 I CB -0.303 37.667 38.000 -0.050 0.000 1.051 227 I HN 0.196 nan 8.210 nan 0.000 0.413 228 A N 0.290 123.078 122.820 -0.053 0.000 2.168 228 A HA 0.156 4.476 4.320 0.000 0.000 0.215 228 A C 1.831 179.389 177.584 -0.043 0.000 1.152 228 A CA 0.913 52.924 52.037 -0.042 0.000 0.716 228 A CB -0.765 18.209 19.000 -0.043 0.000 0.794 228 A HN 0.607 nan 8.150 nan 0.000 0.465 229 G N -1.403 107.365 108.800 -0.053 0.000 2.225 229 G HA2 -0.107 3.853 3.960 0.000 0.000 0.264 229 G HA3 -0.107 3.853 3.960 0.000 0.000 0.264 229 G C -0.090 174.779 174.900 -0.052 0.000 1.060 229 G CA 0.315 45.385 45.100 -0.051 0.000 0.833 229 G HN 0.931 nan 8.290 nan 0.000 0.498 230 V N -0.827 119.050 119.914 -0.062 0.000 2.914 230 V HA 0.740 4.860 4.120 0.000 0.000 0.314 230 V C 0.305 176.348 176.094 -0.085 0.000 1.084 230 V CA -0.891 61.369 62.300 -0.067 0.000 0.963 230 V CB 2.381 34.170 31.823 -0.057 0.000 1.025 230 V HN 0.333 nan 8.190 nan 0.000 0.432 231 V N 3.259 123.117 119.914 -0.093 0.000 2.547 231 V HA 0.561 4.682 4.120 0.000 0.000 0.299 231 V C -0.351 175.660 176.094 -0.138 0.000 1.040 231 V CA -0.648 61.586 62.300 -0.110 0.000 0.913 231 V CB 1.889 33.651 31.823 -0.103 0.000 0.992 231 V HN 0.651 nan 8.190 nan 0.000 0.449 232 V N 2.042 121.848 119.914 -0.180 0.000 2.472 232 V HA 0.752 4.872 4.120 0.000 0.000 0.290 232 V C 0.194 176.080 176.094 -0.347 0.000 1.037 232 V CA -0.464 61.666 62.300 -0.282 0.000 0.908 232 V CB 1.355 32.910 31.823 -0.446 0.000 0.985 232 V HN 0.980 nan 8.190 nan 0.000 0.454 233 T N -0.025 114.304 114.554 -0.375 0.000 2.856 233 T HA 0.675 5.025 4.350 0.000 0.000 0.283 233 T C -0.257 174.170 174.700 -0.455 0.000 1.008 233 T CA -0.351 61.551 62.100 -0.329 0.000 0.997 233 T CB 1.522 70.291 68.868 -0.166 0.000 0.992 233 T HN 0.346 nan 8.240 nan 0.000 0.454 234 F N 0.063 120.006 119.950 -0.011 0.000 2.641 234 F HA 0.240 4.768 4.527 0.000 0.000 0.302 234 F C 1.379 177.164 175.800 -0.026 0.000 1.098 234 F CA -0.841 57.149 58.000 -0.017 0.000 1.318 234 F CB 0.326 39.304 39.000 -0.037 0.000 1.035 234 F HN 0.618 nan 8.300 nan 0.000 0.551 235 D N 3.589 124.032 120.400 0.073 0.000 2.493 235 D HA -0.036 4.605 4.640 0.000 0.000 0.240 235 D C -1.476 174.840 176.300 0.026 0.000 1.142 235 D CA -1.019 53.007 54.000 0.043 0.000 0.872 235 D CB 1.497 42.298 40.800 0.002 0.000 1.173 235 D HN 0.056 nan 8.370 nan 0.000 0.467 236 P HA -0.064 nan 4.420 nan 0.000 0.223 236 P C 0.109 177.420 177.300 0.018 0.000 1.151 236 P CA 0.886 64.004 63.100 0.030 0.000 0.787 236 P CB 0.381 32.107 31.700 0.043 0.000 0.788 237 K N 0.290 120.698 120.400 0.014 0.000 2.814 237 K HA 0.270 4.591 4.320 0.000 0.000 0.205 237 K C -2.171 174.422 176.600 -0.012 0.000 1.093 237 K CA -1.712 54.580 56.287 0.009 0.000 1.035 237 K CB 0.953 33.475 32.500 0.037 0.000 1.220 237 K HN -0.195 nan 8.250 nan 0.000 0.576 238 P HA 0.010 nan 4.420 nan 0.000 0.221 238 P C -0.065 177.157 177.300 -0.130 0.000 1.155 238 P CA 0.480 63.511 63.100 -0.116 0.000 0.812 238 P CB 0.442 32.021 31.700 -0.202 0.000 0.801 239 I N 1.006 121.508 120.570 -0.113 0.000 2.436 239 I HA 0.372 4.542 4.170 0.000 0.000 0.289 239 I C -2.612 173.581 176.117 0.128 0.000 1.010 239 I CA -3.745 57.521 61.300 -0.058 0.000 1.098 239 I CB 1.303 39.160 38.000 -0.238 0.000 1.266 239 I HN -0.229 nan 8.210 nan 0.000 0.434 240 P HA 0.501 nan 4.420 nan 0.000 0.274 240 P C 0.378 177.865 177.300 0.312 0.000 1.231 240 P CA 0.406 63.633 63.100 0.212 0.000 0.790 240 P CB 0.937 32.748 31.700 0.185 0.000 0.951 241 G N 1.912 110.842 108.800 0.217 0.000 2.445 241 G HA2 -0.185 3.776 3.960 0.000 0.000 0.212 241 G HA3 -0.185 3.776 3.960 0.000 0.000 0.212 241 G C -0.699 174.234 174.900 0.054 0.000 1.217 241 G CA -0.258 44.938 45.100 0.159 0.000 1.002 241 G HN 0.538 nan 8.290 nan 0.000 0.574 242 D N 1.114 121.401 120.400 -0.189 0.000 2.801 242 D HA 0.466 5.106 4.640 0.000 0.000 0.232 242 D C -0.734 175.056 176.300 -0.849 0.000 1.128 242 D CA 0.261 54.051 54.000 -0.350 0.000 1.003 242 D CB -0.518 40.058 40.800 -0.374 0.000 1.110 242 D HN 0.443 nan 8.370 nan 0.000 0.477 243 W N 0.877 122.028 121.300 -0.249 0.000 3.439 243 W HA 0.293 4.953 4.660 0.000 0.000 0.323 243 W C -0.091 176.194 176.519 -0.391 0.000 1.174 243 W CA -1.283 55.950 57.345 -0.186 0.000 1.224 243 W CB 0.619 30.092 29.460 0.021 0.000 1.348 243 W HN -0.214 nan 8.180 nan 0.000 0.498 244 N N 1.133 119.829 118.700 -0.007 0.000 2.345 244 N HA 0.243 4.983 4.740 0.000 0.000 0.243 244 N C 0.551 176.052 175.510 -0.015 0.000 1.246 244 N CA 0.835 53.857 53.050 -0.046 0.000 0.863 244 N CB 0.593 39.116 38.487 0.060 0.000 1.096 244 N HN 0.624 nan 8.380 nan 0.000 0.446 245 G N -0.604 108.193 108.800 -0.005 0.000 2.525 245 G HA2 0.649 4.609 3.960 0.000 0.000 0.287 245 G HA3 0.649 4.609 3.960 0.000 0.000 0.287 245 G C -1.124 173.779 174.900 0.006 0.000 1.350 245 G CA -0.276 44.831 45.100 0.011 0.000 1.039 245 G HN 0.664 nan 8.290 nan 0.000 0.513 246 A N -1.266 121.553 122.820 -0.002 0.000 2.374 246 A HA 0.861 5.181 4.320 0.000 0.000 0.305 246 A C 0.082 177.648 177.584 -0.029 0.000 1.053 246 A CA 0.107 52.125 52.037 -0.031 0.000 0.726 246 A CB 1.671 20.648 19.000 -0.038 0.000 1.229 246 A HN 1.564 nan 8.150 nan 0.000 0.431 247 G N -0.419 108.323 108.800 -0.097 0.000 2.816 247 G HA2 0.723 4.684 3.960 0.000 0.000 0.288 247 G HA3 0.723 4.684 3.960 0.000 0.000 0.288 247 G C -0.466 174.286 174.900 -0.246 0.000 1.334 247 G CA -0.035 44.992 45.100 -0.123 0.000 0.978 247 G HN 1.739 nan 8.290 nan 0.000 0.493 248 A N 0.318 123.016 122.820 -0.202 0.000 3.204 248 A HA 0.547 4.868 4.320 0.000 0.000 0.327 248 A C -0.078 177.425 177.584 -0.135 0.000 0.998 248 A CA -0.562 51.335 52.037 -0.235 0.000 0.891 248 A CB -0.776 18.079 19.000 -0.242 0.000 1.061 248 A HN 0.721 nan 8.150 nan 0.000 0.478 249 H N 0.889 119.907 119.070 -0.086 0.000 3.094 249 H HA 0.144 4.701 4.556 0.000 0.000 0.320 249 H C 0.078 175.370 175.328 -0.060 0.000 1.000 249 H CA 0.666 56.687 56.048 -0.045 0.000 1.413 249 H CB 0.530 30.295 29.762 0.005 0.000 1.405 249 H HN 0.392 nan 8.280 nan 0.000 0.586 250 T N 4.781 119.384 114.554 0.081 0.000 2.756 250 T HA 0.155 4.505 4.350 0.000 0.000 0.290 250 T C 0.241 174.984 174.700 0.073 0.000 0.985 250 T CA -1.041 61.092 62.100 0.054 0.000 0.955 250 T CB 0.381 69.261 68.868 0.020 0.000 0.930 250 T HN 0.554 nan 8.240 nan 0.000 0.451 251 N N 2.605 121.345 118.700 0.067 0.000 2.498 251 N HA 0.384 5.125 4.740 0.000 0.000 0.287 251 N C -1.204 174.333 175.510 0.045 0.000 1.097 251 N CA -0.375 52.688 53.050 0.021 0.000 0.973 251 N CB 1.937 40.365 38.487 -0.098 0.000 1.153 251 N HN 0.687 nan 8.380 nan 0.000 0.472 252 Y N 0.174 120.321 120.300 -0.256 0.000 2.513 252 Y HA 0.348 4.898 4.550 0.001 0.000 0.340 252 Y C -1.043 174.756 175.900 -0.168 0.000 1.055 252 Y CA -0.621 57.283 58.100 -0.327 0.000 1.020 252 Y CB 1.476 39.631 38.460 -0.509 0.000 1.301 252 Y HN 0.636 nan 8.280 nan 0.000 0.453 253 S N 2.377 117.720 115.700 -0.594 0.000 2.537 253 S HA 0.665 5.135 4.470 0.000 0.000 0.270 253 S C -0.984 173.206 174.600 -0.684 0.000 1.142 253 S CA -0.529 57.373 58.200 -0.496 0.000 0.870 253 S CB 1.560 64.705 63.200 -0.092 0.000 1.112 253 S HN 0.855 nan 8.310 nan 0.000 0.466 254 T N -0.804 113.441 114.554 -0.515 0.000 2.952 254 T HA 0.572 4.922 4.350 0.000 0.000 0.286 254 T C 0.959 175.462 174.700 -0.328 0.000 1.024 254 T CA -0.390 61.489 62.100 -0.368 0.000 1.029 254 T CB 1.452 70.198 68.868 -0.203 0.000 1.094 254 T HN 0.684 nan 8.240 nan 0.000 0.515 255 E N 1.479 121.500 120.200 -0.299 0.000 2.068 255 E HA -0.239 4.111 4.350 0.000 0.000 0.207 255 E C 2.189 178.677 176.600 -0.186 0.000 1.032 255 E CA 2.676 58.914 56.400 -0.270 0.000 0.839 255 E CB -0.817 28.781 29.700 -0.169 0.000 0.758 255 E HN 0.799 nan 8.360 nan 0.000 0.457 256 S N -0.824 114.804 115.700 -0.121 0.000 2.474 256 S HA -0.120 4.350 4.470 0.000 0.000 0.235 256 S C 2.047 176.609 174.600 -0.064 0.000 0.997 256 S CA 1.262 59.418 58.200 -0.074 0.000 0.949 256 S CB -0.267 62.909 63.200 -0.041 0.000 0.766 256 S HN 0.257 nan 8.310 nan 0.000 0.517 257 M N 1.381 120.929 119.600 -0.087 0.000 2.288 257 M HA 0.064 4.545 4.480 0.000 0.000 0.266 257 M C 2.116 178.390 176.300 -0.043 0.000 1.072 257 M CA 0.964 56.239 55.300 -0.042 0.000 1.132 257 M CB -0.112 32.470 32.600 -0.030 0.000 1.386 257 M HN 0.411 nan 8.290 nan 0.000 0.432 258 R N -0.242 120.193 120.500 -0.109 0.000 2.317 258 R HA 0.229 4.569 4.340 0.000 0.000 0.208 258 R C 0.615 176.870 176.300 -0.075 0.000 0.914 258 R CA 0.049 56.092 56.100 -0.096 0.000 1.060 258 R CB 0.081 30.271 30.300 -0.183 0.000 1.015 258 R HN 0.145 nan 8.270 nan 0.000 0.498 259 K N 1.402 121.761 120.400 -0.069 0.000 2.177 259 K HA 0.114 4.434 4.320 0.000 0.000 0.238 259 K C -0.419 176.170 176.600 -0.018 0.000 1.015 259 K CA -0.772 55.488 56.287 -0.045 0.000 0.922 259 K CB 1.004 33.473 32.500 -0.052 0.000 1.127 259 K HN -0.225 nan 8.250 nan 0.000 0.469 260 E N 0.104 120.298 120.200 -0.010 0.000 2.608 260 E HA -0.011 4.339 4.350 0.000 0.000 0.259 260 E C 0.112 176.720 176.600 0.012 0.000 0.951 260 E CA 1.728 58.130 56.400 0.003 0.000 0.945 260 E CB 0.075 29.777 29.700 0.003 0.000 0.916 260 E HN 0.704 nan 8.360 nan 0.000 0.477 261 G N 3.141 111.959 108.800 0.029 0.000 2.356 261 G HA2 -0.276 3.685 3.960 0.000 0.000 0.296 261 G HA3 -0.276 3.685 3.960 0.000 0.000 0.296 261 G C 0.909 175.840 174.900 0.051 0.000 1.022 261 G CA 0.578 45.707 45.100 0.048 0.000 0.961 261 G HN 0.750 nan 8.290 nan 0.000 0.510 262 G N -0.812 108.021 108.800 0.055 0.000 2.484 262 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 262 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 262 G C 1.324 176.292 174.900 0.114 0.000 1.130 262 G CA 1.310 46.441 45.100 0.053 0.000 0.784 262 G HN 0.558 nan 8.290 nan 0.000 0.543 263 Y N 1.913 122.201 120.300 -0.020 0.000 2.256 263 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 263 Y C 2.555 178.428 175.900 -0.045 0.000 1.155 263 Y CA 1.238 59.323 58.100 -0.025 0.000 1.203 263 Y CB -0.046 38.411 38.460 -0.006 0.000 0.980 263 Y HN 0.202 nan 8.280 nan 0.000 0.530 264 E N -0.436 119.754 120.200 -0.017 0.000 2.077 264 E HA -0.142 4.208 4.350 0.000 0.000 0.193 264 E C 2.452 178.988 176.600 -0.107 0.000 0.989 264 E CA 1.573 57.903 56.400 -0.118 0.000 0.800 264 E CB -0.708 28.953 29.700 -0.064 0.000 0.746 264 E HN 0.408 nan 8.360 nan 0.000 0.452 265 V N 1.403 121.290 119.914 -0.045 0.000 2.407 265 V HA -0.217 3.903 4.120 0.000 0.000 0.248 265 V C 2.456 178.513 176.094 -0.062 0.000 1.055 265 V CA 1.270 63.548 62.300 -0.037 0.000 1.049 265 V CB -0.580 31.240 31.823 -0.005 0.000 0.662 265 V HN 0.144 nan 8.190 nan 0.000 0.455 266 I N -0.026 120.514 120.570 -0.051 0.000 2.142 266 I HA -0.265 3.905 4.170 0.000 0.000 0.240 266 I C 2.676 178.580 176.117 -0.356 0.000 1.078 266 I CA 1.823 63.051 61.300 -0.119 0.000 1.343 266 I CB -0.429 37.613 38.000 0.070 0.000 1.046 266 I HN 0.242 nan 8.210 nan 0.000 0.405 267 K N 0.777 120.942 120.400 -0.391 0.000 2.074 267 K HA -0.199 4.121 4.320 0.000 0.000 0.209 267 K C 2.196 178.565 176.600 -0.385 0.000 1.048 267 K CA 1.662 57.633 56.287 -0.528 0.000 0.926 267 K CB -0.329 31.896 32.500 -0.458 0.000 0.713 267 K HN 0.358 nan 8.250 nan 0.000 0.444 268 A N 1.382 124.057 122.820 -0.243 0.000 1.930 268 A HA -0.053 4.267 4.320 0.000 0.000 0.217 268 A C 2.350 179.850 177.584 -0.141 0.000 1.175 268 A CA 1.636 53.578 52.037 -0.158 0.000 0.627 268 A CB -0.526 18.417 19.000 -0.096 0.000 0.815 268 A HN 0.332 nan 8.150 nan 0.000 0.443 269 A N 0.154 122.882 122.820 -0.153 0.000 1.873 269 A HA -0.051 4.269 4.320 0.000 0.000 0.215 269 A C 2.087 179.552 177.584 -0.199 0.000 1.186 269 A CA 1.399 53.384 52.037 -0.086 0.000 0.616 269 A CB -0.618 18.389 19.000 0.011 0.000 0.823 269 A HN 0.472 nan 8.150 nan 0.000 0.442 270 I N -0.565 119.742 120.570 -0.439 0.000 2.151 270 I HA -0.297 3.873 4.170 0.000 0.000 0.243 270 I C 2.584 178.521 176.117 -0.299 0.000 1.080 270 I CA 1.860 62.896 61.300 -0.441 0.000 1.339 270 I CB -0.349 37.189 38.000 -0.769 0.000 1.039 270 I HN 0.322 nan 8.210 nan 0.000 0.409 271 E N 1.500 121.529 120.200 -0.285 0.000 2.070 271 E HA -0.235 4.116 4.350 0.000 0.000 0.197 271 E C 2.077 178.587 176.600 -0.151 0.000 1.004 271 E CA 1.636 57.916 56.400 -0.199 0.000 0.805 271 E CB -0.088 29.530 29.700 -0.138 0.000 0.744 271 E HN 0.327 nan 8.360 nan 0.000 0.451 272 K N -0.223 120.140 120.400 -0.062 0.000 2.097 272 K HA -0.095 4.226 4.320 0.000 0.000 0.206 272 K C 2.335 178.888 176.600 -0.078 0.000 1.049 272 K CA 1.026 57.365 56.287 0.088 0.000 0.933 272 K CB -0.217 32.411 32.500 0.214 0.000 0.717 272 K HN 0.216 nan 8.250 nan 0.000 0.442 273 L N 1.239 122.360 121.223 -0.170 0.000 2.093 273 L HA -0.156 4.184 4.340 0.000 0.000 0.208 273 L C 2.621 179.190 176.870 -0.502 0.000 1.085 273 L CA 1.115 55.802 54.840 -0.256 0.000 0.755 273 L CB -0.298 41.763 42.059 0.003 0.000 0.904 273 L HN 0.164 nan 8.230 nan 0.000 0.435 274 K N 0.509 120.415 120.400 -0.824 0.000 2.152 274 K HA -0.187 4.133 4.320 0.000 0.000 0.206 274 K C 2.000 178.297 176.600 -0.504 0.000 1.048 274 K CA 1.290 56.867 56.287 -1.183 0.000 0.933 274 K CB -0.017 31.946 32.500 -0.895 0.000 0.721 274 K HN 0.290 nan 8.250 nan 0.000 0.447 275 L N -0.161 120.885 121.223 -0.294 0.000 2.240 275 L HA -0.024 4.317 4.340 0.000 0.000 0.211 275 L C 1.654 178.416 176.870 -0.180 0.000 1.106 275 L CA 0.689 55.453 54.840 -0.126 0.000 0.793 275 L CB -0.007 42.102 42.059 0.085 0.000 0.927 275 L HN 0.037 nan 8.230 nan 0.000 0.446 276 R N -1.458 118.841 120.500 -0.334 0.000 2.586 276 R HA 0.074 4.414 4.340 0.000 0.000 0.336 276 R C 1.430 177.529 176.300 -0.334 0.000 1.060 276 R CA -0.147 55.704 56.100 -0.414 0.000 1.079 276 R CB -0.023 29.858 30.300 -0.697 0.000 1.317 276 R HN 0.325 nan 8.270 nan 0.000 0.568 277 H N 1.919 120.823 119.070 -0.277 0.000 2.265 277 H HA -0.177 4.380 4.556 0.000 0.000 0.295 277 H C 1.582 176.862 175.328 -0.079 0.000 1.084 277 H CA 1.974 57.955 56.048 -0.111 0.000 1.261 277 H CB 0.490 30.277 29.762 0.041 0.000 1.360 277 H HN -0.040 nan 8.280 nan 0.000 0.487 278 K N 0.462 120.889 120.400 0.045 0.000 2.077 278 K HA -0.187 4.134 4.320 0.000 0.000 0.213 278 K C 2.220 178.768 176.600 -0.087 0.000 1.051 278 K CA 2.376 58.662 56.287 -0.002 0.000 0.929 278 K CB -0.058 32.461 32.500 0.032 0.000 0.715 278 K HN 0.603 nan 8.250 nan 0.000 0.451 279 E N -1.564 118.580 120.200 -0.094 0.000 2.318 279 E HA -0.122 4.228 4.350 0.000 0.000 0.193 279 E C 1.774 178.328 176.600 -0.077 0.000 0.998 279 E CA 0.815 57.170 56.400 -0.074 0.000 0.859 279 E CB -0.330 29.328 29.700 -0.070 0.000 0.812 279 E HN 0.568 nan 8.360 nan 0.000 0.492 280 H N 0.860 119.709 119.070 -0.368 0.000 2.299 280 H HA -0.012 4.544 4.556 0.000 0.000 0.302 280 H C 2.168 177.033 175.328 -0.770 0.000 1.078 280 H CA 0.902 56.567 56.048 -0.638 0.000 1.323 280 H CB 0.278 29.570 29.762 -0.783 0.000 1.381 280 H HN 0.056 nan 8.280 nan 0.000 0.498 281 I N 1.281 121.557 120.570 -0.491 0.000 2.185 281 I HA -0.284 3.886 4.170 0.000 0.000 0.246 281 I C 2.761 178.813 176.117 -0.108 0.000 1.088 281 I CA 1.257 62.377 61.300 -0.299 0.000 1.347 281 I CB -1.355 36.487 38.000 -0.263 0.000 1.041 281 I HN 0.222 nan 8.210 nan 0.000 0.415 282 A N 0.097 122.859 122.820 -0.096 0.000 2.076 282 A HA 0.001 4.321 4.320 0.000 0.000 0.220 282 A C 2.164 179.753 177.584 0.008 0.000 1.160 282 A CA 1.826 53.846 52.037 -0.027 0.000 0.653 282 A CB -0.472 18.511 19.000 -0.028 0.000 0.801 282 A HN 0.460 nan 8.150 nan 0.000 0.455 283 A N -2.894 119.931 122.820 0.008 0.000 2.508 283 A HA 0.413 4.734 4.320 0.000 0.000 0.257 283 A C 0.894 178.613 177.584 0.225 0.000 1.226 283 A CA -0.326 51.757 52.037 0.076 0.000 0.947 283 A CB -0.204 18.814 19.000 0.030 0.000 1.079 283 A HN 0.532 nan 8.150 nan 0.000 0.531 284 Y N 0.957 121.233 120.300 -0.040 0.000 2.496 284 Y HA 0.345 4.895 4.550 0.000 0.000 0.313 284 Y C 1.277 177.168 175.900 -0.015 0.000 1.184 284 Y CA 0.187 58.267 58.100 -0.033 0.000 1.275 284 Y CB 0.071 38.519 38.460 -0.020 0.000 1.103 284 Y HN 0.508 nan 8.280 nan 0.000 0.513 285 G N 1.849 110.720 108.800 0.119 0.000 2.719 285 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 285 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 285 G C -0.828 174.114 174.900 0.071 0.000 1.201 285 G CA -0.852 44.287 45.100 0.065 0.000 0.768 285 G HN 0.370 nan 8.290 nan 0.000 0.629 286 E N 0.802 121.037 120.200 0.059 0.000 2.313 286 E HA 0.613 4.963 4.350 0.000 0.000 0.272 286 E C 1.149 177.782 176.600 0.055 0.000 1.038 286 E CA -0.350 56.084 56.400 0.056 0.000 0.863 286 E CB 1.607 31.337 29.700 0.051 0.000 1.060 286 E HN 2.410 nan 8.360 nan 0.000 0.402 287 G N 2.773 111.605 108.800 0.054 0.000 2.175 287 G HA2 -0.378 3.582 3.960 0.000 0.000 0.244 287 G HA3 -0.378 3.582 3.960 0.000 0.000 0.244 287 G C 0.751 175.687 174.900 0.060 0.000 0.982 287 G CA 0.364 45.496 45.100 0.053 0.000 0.641 287 G HN 0.740 nan 8.290 nan 0.000 0.527 288 N N 0.461 119.202 118.700 0.067 0.000 2.272 288 N HA -0.097 4.643 4.740 0.000 0.000 0.185 288 N C 1.977 177.536 175.510 0.080 0.000 1.014 288 N CA 1.565 54.663 53.050 0.079 0.000 0.870 288 N CB -0.066 38.479 38.487 0.097 0.000 0.975 288 N HN 0.667 nan 8.380 nan 0.000 0.433 289 E N 0.432 120.675 120.200 0.072 0.000 2.160 289 E HA -0.182 4.168 4.350 0.000 0.000 0.195 289 E C 1.591 178.235 176.600 0.073 0.000 0.991 289 E CA 0.999 57.442 56.400 0.072 0.000 0.810 289 E CB -0.057 29.680 29.700 0.062 0.000 0.742 289 E HN 0.389 nan 8.360 nan 0.000 0.466 290 R N 0.130 120.672 120.500 0.070 0.000 2.200 290 R HA 0.118 4.458 4.340 0.000 0.000 0.208 290 R C 2.288 178.636 176.300 0.081 0.000 1.033 290 R CA 0.828 56.971 56.100 0.072 0.000 1.000 290 R CB -0.052 30.286 30.300 0.063 0.000 0.906 290 R HN 0.095 nan 8.270 nan 0.000 0.462 291 R N 1.047 121.596 120.500 0.082 0.000 2.055 291 R HA 0.089 4.429 4.340 0.000 0.000 0.221 291 R C 0.329 176.694 176.300 0.108 0.000 1.154 291 R CA 0.410 56.564 56.100 0.090 0.000 0.975 291 R CB 0.034 30.383 30.300 0.082 0.000 0.869 291 R HN 0.022 nan 8.270 nan 0.000 0.437 292 L N 2.887 124.174 121.223 0.105 0.000 2.536 292 L HA 0.107 4.448 4.340 0.000 0.000 0.282 292 L C 0.571 177.499 176.870 0.097 0.000 1.174 292 L CA -0.032 54.873 54.840 0.108 0.000 0.989 292 L CB 1.076 43.207 42.059 0.120 0.000 1.311 292 L HN 0.486 nan 8.230 nan 0.000 0.455 293 T N -3.255 111.355 114.554 0.093 0.000 2.975 293 T HA 0.285 4.636 4.350 0.000 0.000 0.261 293 T C 1.313 176.041 174.700 0.046 0.000 0.984 293 T CA 0.380 62.526 62.100 0.076 0.000 0.911 293 T CB 1.016 69.941 68.868 0.094 0.000 1.127 293 T HN 0.644 nan 8.240 nan 0.000 0.514 294 G N 1.529 110.353 108.800 0.040 0.000 2.232 294 G HA2 -0.207 3.753 3.960 0.000 0.000 0.226 294 G HA3 -0.207 3.753 3.960 0.000 0.000 0.226 294 G C 0.200 175.085 174.900 -0.025 0.000 0.996 294 G CA -0.133 44.972 45.100 0.008 0.000 0.626 294 G HN 0.696 nan 8.290 nan 0.000 0.509 295 R N -0.519 119.956 120.500 -0.040 0.000 2.691 295 R HA 0.620 4.960 4.340 0.000 0.000 0.259 295 R C 0.717 176.969 176.300 -0.080 0.000 1.048 295 R CA -0.500 55.500 56.100 -0.166 0.000 1.086 295 R CB 0.329 30.422 30.300 -0.346 0.000 1.166 295 R HN 0.387 nan 8.270 nan 0.000 0.526 296 H N 1.449 120.516 119.070 -0.004 0.000 2.770 296 H HA -0.157 4.399 4.556 0.000 0.000 0.309 296 H C -0.684 174.656 175.328 0.020 0.000 1.206 296 H CA 1.092 57.144 56.048 0.007 0.000 1.147 296 H CB -1.562 28.217 29.762 0.029 0.000 1.422 296 H HN 0.882 nan 8.280 nan 0.000 0.420 297 E N -1.878 118.363 120.200 0.069 0.000 2.694 297 E HA -0.190 4.160 4.350 0.000 0.000 0.272 297 E C 0.292 176.934 176.600 0.070 0.000 1.040 297 E CA 1.011 57.442 56.400 0.052 0.000 0.809 297 E CB -1.431 28.302 29.700 0.055 0.000 1.389 297 E HN 0.775 nan 8.360 nan 0.000 0.413 298 T N -3.195 111.400 114.554 0.068 0.000 2.926 298 T HA 0.802 5.152 4.350 0.000 0.000 0.289 298 T C -0.131 174.593 174.700 0.039 0.000 1.054 298 T CA -0.416 61.727 62.100 0.072 0.000 1.015 298 T CB 2.401 71.332 68.868 0.105 0.000 1.167 298 T HN 0.374 nan 8.240 nan 0.000 0.526 299 A N 0.787 123.632 122.820 0.041 0.000 2.325 299 A HA 0.641 4.962 4.320 0.000 0.000 0.333 299 A C -0.160 177.457 177.584 0.056 0.000 1.155 299 A CA -0.713 51.338 52.037 0.024 0.000 0.814 299 A CB 0.601 19.595 19.000 -0.010 0.000 1.206 299 A HN 1.001 nan 8.150 nan 0.000 0.482 300 D N 0.927 121.354 120.400 0.045 0.000 2.525 300 D HA 0.062 4.702 4.640 0.000 0.000 0.235 300 D C 1.237 177.602 176.300 0.109 0.000 1.137 300 D CA 0.356 54.395 54.000 0.065 0.000 0.868 300 D CB 0.252 41.077 40.800 0.042 0.000 1.180 300 D HN 0.369 nan 8.370 nan 0.000 0.465 301 I N 2.080 122.729 120.570 0.132 0.000 2.264 301 I HA -0.241 3.929 4.170 0.000 0.000 0.248 301 I C 1.798 178.080 176.117 0.274 0.000 1.111 301 I CA 0.868 62.285 61.300 0.195 0.000 1.382 301 I CB -0.484 37.600 38.000 0.140 0.000 1.060 301 I HN 0.363 nan 8.210 nan 0.000 0.418 302 N N 0.612 119.408 118.700 0.160 0.000 2.300 302 N HA -0.032 4.708 4.740 0.000 0.000 0.179 302 N C 1.115 176.656 175.510 0.052 0.000 1.016 302 N CA 1.394 54.522 53.050 0.129 0.000 0.876 302 N CB -0.300 38.235 38.487 0.080 0.000 0.979 302 N HN 0.555 nan 8.380 nan 0.000 0.432 303 T N -1.852 112.708 114.554 0.011 0.000 2.918 303 T HA 0.439 4.789 4.350 0.000 0.000 0.283 303 T C -0.367 174.228 174.700 -0.175 0.000 1.001 303 T CA -0.783 61.286 62.100 -0.051 0.000 1.041 303 T CB 1.430 70.290 68.868 -0.012 0.000 1.028 303 T HN 0.035 nan 8.240 nan 0.000 0.511 304 F N 1.810 121.557 119.950 -0.338 0.000 2.469 304 F HA 0.625 5.152 4.527 0.000 0.000 0.332 304 F C -0.242 175.528 175.800 -0.049 0.000 1.103 304 F CA -0.291 57.538 58.000 -0.286 0.000 0.979 304 F CB 1.664 40.453 39.000 -0.350 0.000 1.137 304 F HN 1.004 nan 8.300 nan 0.000 0.463 305 S N 5.428 120.912 115.700 -0.360 0.000 2.579 305 S HA 0.680 5.151 4.470 0.000 0.000 0.272 305 S C -1.587 172.954 174.600 -0.099 0.000 1.141 305 S CA -0.854 57.304 58.200 -0.070 0.000 0.843 305 S CB 2.055 65.213 63.200 -0.070 0.000 1.122 305 S HN 0.978 nan 8.310 nan 0.000 0.468 306 W N 0.300 121.564 121.300 -0.060 0.000 3.062 306 W HA 0.839 5.499 4.660 0.000 0.000 0.336 306 W C -0.611 175.913 176.519 0.008 0.000 1.224 306 W CA -0.791 56.535 57.345 -0.032 0.000 1.159 306 W CB 0.968 30.466 29.460 0.062 0.000 1.454 306 W HN 1.290 nan 8.180 nan 0.000 0.569 307 G N -0.300 108.488 108.800 -0.019 0.000 2.488 307 G HA2 0.412 4.373 3.960 0.000 0.000 0.301 307 G HA3 0.412 4.373 3.960 0.000 0.000 0.301 307 G C -1.162 173.777 174.900 0.065 0.000 1.339 307 G CA -0.226 44.735 45.100 -0.231 0.000 0.803 307 G HN 0.461 nan 8.290 nan 0.000 0.482 308 V N 0.521 120.440 119.914 0.009 0.000 2.339 308 V HA 0.320 4.440 4.120 0.000 0.000 0.234 308 V C 2.538 178.669 176.094 0.061 0.000 1.053 308 V CA 2.036 64.390 62.300 0.090 0.000 1.042 308 V CB -0.253 31.613 31.823 0.072 0.000 0.678 308 V HN 1.135 nan 8.190 nan 0.000 0.475 309 A N 0.658 123.490 122.820 0.020 0.000 2.640 309 A HA 0.259 4.579 4.320 0.000 0.000 0.282 309 A C 0.518 178.105 177.584 0.004 0.000 1.357 309 A CA -0.073 51.973 52.037 0.015 0.000 0.946 309 A CB -0.833 18.169 19.000 0.005 0.000 1.065 309 A HN 0.442 nan 8.150 nan 0.000 0.541 310 N N 0.713 119.416 118.700 0.004 0.000 2.469 310 N HA 0.173 4.913 4.740 0.000 0.000 0.239 310 N C 0.728 176.230 175.510 -0.014 0.000 1.053 310 N CA -0.218 52.822 53.050 -0.017 0.000 0.937 310 N CB 0.311 38.775 38.487 -0.039 0.000 1.163 310 N HN 0.342 nan 8.380 nan 0.000 0.509 311 R N 1.591 122.078 120.500 -0.022 0.000 2.316 311 R HA 0.062 4.402 4.340 0.000 0.000 0.202 311 R C 1.371 177.655 176.300 -0.027 0.000 1.029 311 R CA 0.693 56.777 56.100 -0.027 0.000 1.018 311 R CB 0.232 30.518 30.300 -0.024 0.000 0.888 311 R HN 0.516 nan 8.270 nan 0.000 0.471 312 G N -0.185 108.596 108.800 -0.031 0.000 2.985 312 G HA2 0.180 4.141 3.960 0.000 0.000 0.209 312 G HA3 0.180 4.141 3.960 0.000 0.000 0.209 312 G C 0.188 175.066 174.900 -0.037 0.000 1.165 312 G CA 0.104 45.184 45.100 -0.032 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 -0.039 0.000 2.269 313 A HA 0.708 5.029 4.320 0.000 0.000 0.327 313 A C 1.399 178.942 177.584 -0.068 0.000 1.112 313 A CA -0.009 51.995 52.037 -0.055 0.000 0.865 313 A CB 1.154 20.132 19.000 -0.037 0.000 1.227 313 A HN 0.046 nan 8.150 nan 0.000 0.498 314 S N -1.138 114.464 115.700 -0.164 0.000 2.387 314 S HA 0.077 4.547 4.470 0.000 0.000 0.226 314 S C 0.576 175.110 174.600 -0.110 0.000 1.026 314 S CA 0.969 59.044 58.200 -0.208 0.000 0.972 314 S CB -0.075 62.809 63.200 -0.527 0.000 0.814 314 S HN 0.504 nan 8.310 nan 0.000 0.477 315 V N 1.031 120.907 119.914 -0.063 0.000 2.823 315 V HA 0.559 4.679 4.120 0.000 0.000 0.312 315 V C -0.316 175.914 176.094 0.227 0.000 1.072 315 V CA -0.991 61.410 62.300 0.168 0.000 0.937 315 V CB 2.029 34.027 31.823 0.291 0.000 1.013 315 V HN 0.229 nan 8.190 nan 0.000 0.430 316 R N 2.358 123.006 120.500 0.247 0.000 2.628 316 R HA 0.799 5.139 4.340 0.000 0.000 0.288 316 R C -2.194 174.266 176.300 0.266 0.000 0.980 316 R CA -0.442 55.790 56.100 0.220 0.000 0.891 316 R CB 2.228 32.593 30.300 0.109 0.000 1.188 316 R HN 0.488 nan 8.270 nan 0.000 0.450 317 V N 3.555 123.623 119.914 0.258 0.000 2.357 317 V HA 0.425 4.545 4.120 0.000 0.000 0.284 317 V C 0.791 176.917 176.094 0.054 0.000 1.018 317 V CA -0.658 61.755 62.300 0.189 0.000 0.841 317 V CB 1.380 33.373 31.823 0.283 0.000 0.991 317 V HN 0.980 nan 8.190 nan 0.000 0.437 318 G N 3.900 112.657 108.800 -0.071 0.000 2.368 318 G HA2 0.034 3.995 3.960 0.000 0.000 0.233 318 G HA3 0.034 3.995 3.960 0.000 0.000 0.233 318 G C 0.989 175.831 174.900 -0.096 0.000 1.267 318 G CA -0.231 44.809 45.100 -0.101 0.000 0.873 318 G HN 0.638 nan 8.290 nan 0.000 0.539 319 R N 0.951 121.421 120.500 -0.050 0.000 2.096 319 R HA -0.128 4.212 4.340 0.000 0.000 0.240 319 R C 2.280 178.530 176.300 -0.083 0.000 1.139 319 R CA 1.643 57.713 56.100 -0.050 0.000 0.952 319 R CB -0.670 29.618 30.300 -0.021 0.000 0.854 319 R HN 0.869 nan 8.270 nan 0.000 0.436 320 E N -0.194 119.960 120.200 -0.077 0.000 2.070 320 E HA -0.188 4.162 4.350 0.000 0.000 0.197 320 E C 1.758 178.279 176.600 -0.133 0.000 1.004 320 E CA 2.129 58.483 56.400 -0.077 0.000 0.805 320 E CB -0.013 29.664 29.700 -0.038 0.000 0.744 320 E HN 0.459 nan 8.360 nan 0.000 0.451 321 T N -1.281 113.144 114.554 -0.215 0.000 2.995 321 T HA -0.115 4.235 4.350 0.000 0.000 0.269 321 T C 1.724 176.188 174.700 -0.393 0.000 1.091 321 T CA 1.287 63.226 62.100 -0.268 0.000 1.128 321 T CB 0.031 68.700 68.868 -0.332 0.000 0.891 321 T HN 0.195 nan 8.240 nan 0.000 0.492 322 E N 0.607 120.562 120.200 -0.407 0.000 2.047 322 E HA -0.199 4.151 4.350 0.000 0.000 0.191 322 E C 2.328 178.740 176.600 -0.314 0.000 0.987 322 E CA 0.952 57.015 56.400 -0.561 0.000 0.799 322 E CB -0.273 29.261 29.700 -0.277 0.000 0.752 322 E HN 0.684 nan 8.360 nan 0.000 0.449 323 Q N 0.006 119.704 119.800 -0.170 0.000 2.291 323 Q HA -0.075 4.266 4.340 0.000 0.000 0.205 323 Q C 1.062 177.018 176.000 -0.074 0.000 0.970 323 Q CA 0.997 56.748 55.803 -0.086 0.000 0.876 323 Q CB 0.047 28.753 28.738 -0.055 0.000 0.935 323 Q HN 0.345 nan 8.270 nan 0.000 0.455 324 N N -1.456 117.182 118.700 -0.103 0.000 2.236 324 N HA 0.076 4.816 4.740 0.000 0.000 0.196 324 N C 0.570 176.044 175.510 -0.059 0.000 1.114 324 N CA 0.308 53.320 53.050 -0.064 0.000 0.859 324 N CB 0.754 39.211 38.487 -0.051 0.000 0.982 324 N HN 0.310 nan 8.380 nan 0.000 0.493 325 G N 2.323 111.061 108.800 -0.103 0.000 2.200 325 G HA2 -0.341 3.619 3.960 0.000 0.000 0.268 325 G HA3 -0.341 3.619 3.960 0.000 0.000 0.268 325 G C -0.053 174.855 174.900 0.014 0.000 0.986 325 G CA 1.255 46.343 45.100 -0.019 0.000 0.677 325 G HN 0.533 nan 8.290 nan 0.000 0.532 326 K N -2.248 118.119 120.400 -0.055 0.000 2.550 326 K HA 0.728 5.048 4.320 0.000 0.000 0.252 326 K C 0.246 176.820 176.600 -0.042 0.000 0.943 326 K CA -0.451 55.826 56.287 -0.017 0.000 0.806 326 K CB 1.786 34.286 32.500 -0.001 0.000 1.289 326 K HN 1.177 nan 8.250 nan 0.000 0.435 327 G N 1.692 110.488 108.800 -0.007 0.000 2.570 327 G HA2 0.253 4.213 3.960 0.000 0.000 0.072 327 G HA3 0.253 4.213 3.960 0.000 0.000 0.072 327 G C -1.901 173.087 174.900 0.146 0.000 1.030 327 G CA 0.119 45.237 45.100 0.030 0.000 1.277 327 G HN 0.889 nan 8.290 nan 0.000 0.559 328 Y N -0.474 119.887 120.300 0.102 0.000 2.609 328 Y HA 0.806 5.356 4.550 0.000 0.000 0.336 328 Y C -1.025 175.018 175.900 0.238 0.000 1.129 328 Y CA -2.304 55.875 58.100 0.130 0.000 1.040 328 Y CB 0.891 39.387 38.460 0.060 0.000 1.310 328 Y HN 0.996 nan 8.280 nan 0.000 0.460 329 F N -0.508 119.645 119.950 0.338 0.000 2.598 329 F HA 0.751 5.278 4.527 0.000 0.000 0.327 329 F C -0.724 175.305 175.800 0.382 0.000 1.057 329 F CA -1.230 56.932 58.000 0.270 0.000 0.957 329 F CB 2.185 41.301 39.000 0.194 0.000 1.278 329 F HN 0.702 nan 8.300 nan 0.000 0.484 330 E N 1.843 122.254 120.200 0.352 0.000 2.114 330 E HA 0.106 4.456 4.350 0.000 0.000 0.266 330 E C -1.611 175.128 176.600 0.231 0.000 0.896 330 E CA -0.689 55.839 56.400 0.214 0.000 0.750 330 E CB 0.909 30.725 29.700 0.192 0.000 1.121 330 E HN 0.705 nan 8.360 nan 0.000 0.413 331 D N 4.294 124.806 120.400 0.187 0.000 2.339 331 D HA 0.069 4.710 4.640 0.000 0.000 0.241 331 D C 0.352 176.748 176.300 0.160 0.000 1.183 331 D CA -0.094 54.060 54.000 0.258 0.000 0.859 331 D CB 0.576 41.565 40.800 0.314 0.000 1.067 331 D HN 0.458 nan 8.370 nan 0.000 0.484 332 R N 3.021 123.578 120.500 0.096 0.000 2.320 332 R HA 0.162 4.503 4.340 0.000 0.000 0.211 332 R C 1.467 177.864 176.300 0.162 0.000 0.931 332 R CA -0.006 56.098 56.100 0.007 0.000 1.071 332 R CB 0.546 30.745 30.300 -0.168 0.000 1.025 332 R HN 0.294 nan 8.270 nan 0.000 0.495 333 R N 0.715 121.352 120.500 0.228 0.000 2.127 333 R HA 0.049 4.389 4.340 0.000 0.000 0.217 333 R C -1.691 174.765 176.300 0.260 0.000 1.074 333 R CA 0.127 56.413 56.100 0.310 0.000 0.991 333 R CB -0.892 29.693 30.300 0.474 0.000 0.895 333 R HN 0.133 nan 8.270 nan 0.000 0.450 334 P HA 0.056 nan 4.420 nan 0.000 0.271 334 P C -0.862 176.388 177.300 -0.084 0.000 1.216 334 P CA 0.150 63.068 63.100 -0.303 0.000 0.771 334 P CB 1.173 32.499 31.700 -0.623 0.000 0.864 335 A N 2.581 125.374 122.820 -0.044 0.000 2.313 335 A HA 0.279 4.599 4.320 0.000 0.000 0.261 335 A C 1.586 179.126 177.584 -0.074 0.000 1.090 335 A CA 0.242 52.267 52.037 -0.020 0.000 0.807 335 A CB -0.303 18.710 19.000 0.022 0.000 1.055 335 A HN 0.588 nan 8.150 nan 0.000 0.492 336 S N 0.590 116.266 115.700 -0.041 0.000 2.440 336 S HA -0.185 4.285 4.470 0.000 0.000 0.238 336 S C 0.922 175.488 174.600 -0.056 0.000 1.010 336 S CA 1.359 59.538 58.200 -0.034 0.000 0.972 336 S CB -0.542 62.699 63.200 0.069 0.000 0.774 336 S HN 0.891 nan 8.310 nan 0.000 0.501 337 N N 1.202 119.882 118.700 -0.033 0.000 2.268 337 N HA 0.121 4.861 4.740 0.000 0.000 0.204 337 N C 0.462 175.906 175.510 -0.110 0.000 1.124 337 N CA -0.283 52.732 53.050 -0.059 0.000 0.838 337 N CB -0.422 38.095 38.487 0.049 0.000 0.994 337 N HN 0.476 nan 8.380 nan 0.000 0.489 338 M N 1.150 120.654 119.600 -0.160 0.000 2.250 338 M HA 0.015 4.496 4.480 0.000 0.000 0.337 338 M C -0.695 175.475 176.300 -0.217 0.000 1.161 338 M CA 0.478 55.675 55.300 -0.172 0.000 1.088 338 M CB 0.454 32.904 32.600 -0.250 0.000 1.639 338 M HN 0.000 nan 8.290 nan 0.000 0.447 339 D N 7.165 127.520 120.400 -0.076 0.000 2.316 339 D HA 0.270 4.911 4.640 0.000 0.000 0.245 339 D C -1.821 174.418 176.300 -0.102 0.000 1.171 339 D CA -1.896 52.114 54.000 0.017 0.000 0.856 339 D CB 1.221 42.174 40.800 0.255 0.000 1.090 339 D HN 0.396 nan 8.370 nan 0.000 0.476 340 P HA -0.189 nan 4.420 nan 0.000 0.218 340 P C 1.088 178.321 177.300 -0.111 0.000 1.149 340 P CA 0.926 63.830 63.100 -0.327 0.000 0.817 340 P CB 0.149 31.525 31.700 -0.540 0.000 0.785 341 Y N 0.356 120.714 120.300 0.097 0.000 2.081 341 Y HA -0.173 4.377 4.550 0.000 0.000 0.280 341 Y C 2.728 178.675 175.900 0.078 0.000 1.163 341 Y CA 0.716 58.897 58.100 0.136 0.000 1.135 341 Y CB -1.806 36.780 38.460 0.211 0.000 0.970 341 Y HN -0.232 nan 8.280 nan 0.000 0.498 342 V N -1.107 118.943 119.914 0.227 0.000 2.261 342 V HA -0.252 3.869 4.120 0.000 0.000 0.246 342 V C 2.321 178.438 176.094 0.038 0.000 1.047 342 V CA 1.723 64.092 62.300 0.114 0.000 1.015 342 V CB -0.916 30.968 31.823 0.101 0.000 0.642 342 V HN 0.230 nan 8.190 nan 0.000 0.446 343 V N -0.853 119.048 119.914 -0.021 0.000 2.427 343 V HA -0.242 3.878 4.120 0.000 0.000 0.248 343 V C 2.598 178.648 176.094 -0.073 0.000 1.051 343 V CA 2.507 64.759 62.300 -0.081 0.000 1.048 343 V CB -0.595 31.054 31.823 -0.290 0.000 0.666 343 V HN 0.617 nan 8.190 nan 0.000 0.456 344 T N -0.126 114.362 114.554 -0.110 0.000 2.777 344 T HA -0.141 4.209 4.350 0.000 0.000 0.266 344 T C 2.126 176.856 174.700 0.049 0.000 1.040 344 T CA 1.988 63.940 62.100 -0.247 0.000 1.141 344 T CB -0.153 68.422 68.868 -0.489 0.000 0.868 344 T HN 0.740 nan 8.240 nan 0.000 0.444 345 S N 0.472 116.230 115.700 0.096 0.000 2.388 345 S HA 0.021 4.491 4.470 0.000 0.000 0.223 345 S C 2.192 176.747 174.600 -0.075 0.000 1.034 345 S CA 0.927 59.062 58.200 -0.110 0.000 0.963 345 S CB -0.635 62.441 63.200 -0.207 0.000 0.827 345 S HN 0.482 nan 8.310 nan 0.000 0.481 346 M N 1.246 120.821 119.600 -0.043 0.000 2.144 346 M HA -0.052 4.428 4.480 0.000 0.000 0.260 346 M C 1.919 178.235 176.300 0.025 0.000 1.067 346 M CA 1.656 56.920 55.300 -0.061 0.000 1.095 346 M CB -0.431 32.060 32.600 -0.182 0.000 1.365 346 M HN 0.363 nan 8.290 nan 0.000 0.406 347 I N -0.267 120.337 120.570 0.056 0.000 2.252 347 I HA -0.251 3.920 4.170 0.000 0.000 0.245 347 I C 2.544 178.690 176.117 0.048 0.000 1.102 347 I CA 1.165 62.522 61.300 0.095 0.000 1.385 347 I CB -0.573 37.399 38.000 -0.046 0.000 1.064 347 I HN 0.374 nan 8.210 nan 0.000 0.414 348 A N 0.011 122.895 122.820 0.107 0.000 1.902 348 A HA -0.258 4.062 4.320 0.000 0.000 0.217 348 A C 2.328 180.000 177.584 0.147 0.000 1.181 348 A CA 1.774 53.939 52.037 0.214 0.000 0.623 348 A CB -0.583 18.555 19.000 0.230 0.000 0.818 348 A HN 0.451 nan 8.150 nan 0.000 0.443 349 E N -0.871 119.371 120.200 0.069 0.000 2.047 349 E HA -0.143 4.208 4.350 0.000 0.000 0.191 349 E C 1.751 178.438 176.600 0.144 0.000 0.987 349 E CA 1.586 58.032 56.400 0.076 0.000 0.799 349 E CB -0.120 29.593 29.700 0.022 0.000 0.752 349 E HN 0.519 nan 8.360 nan 0.000 0.449 350 T N -0.343 114.289 114.554 0.131 0.000 3.051 350 T HA -0.051 4.299 4.350 0.000 0.000 0.269 350 T C 1.496 176.331 174.700 0.224 0.000 1.127 350 T CA 1.217 63.380 62.100 0.104 0.000 1.107 350 T CB -0.022 68.845 68.868 -0.003 0.000 0.898 350 T HN 0.095 nan 8.240 nan 0.000 0.517 351 T N 0.116 114.812 114.554 0.238 0.000 3.000 351 T HA 0.383 4.733 4.350 0.000 0.000 0.248 351 T C 1.500 176.349 174.700 0.249 0.000 1.034 351 T CA 0.033 62.298 62.100 0.275 0.000 1.060 351 T CB 0.251 69.348 68.868 0.383 0.000 0.983 351 T HN 0.238 nan 8.240 nan 0.000 0.482 352 I N -0.466 120.240 120.570 0.227 0.000 3.523 352 I HA 0.093 4.264 4.170 0.000 0.000 0.244 352 I C 2.172 178.379 176.117 0.151 0.000 1.110 352 I CA 0.238 61.642 61.300 0.173 0.000 1.517 352 I CB -0.176 37.924 38.000 0.167 0.000 1.505 352 I HN -0.088 nan 8.210 nan 0.000 0.460 353 V N 0.413 120.420 119.914 0.154 0.000 2.233 353 V HA -0.257 3.863 4.120 0.000 0.000 0.247 353 V C 0.893 177.094 176.094 0.177 0.000 1.050 353 V CA 1.416 63.800 62.300 0.140 0.000 1.010 353 V CB -0.561 31.336 31.823 0.124 0.000 0.637 353 V HN 0.502 nan 8.190 nan 0.000 0.444 354 W N 1.472 122.787 121.300 0.026 0.000 2.170 354 W HA 0.400 5.060 4.660 0.001 0.000 0.336 354 W C 0.382 176.905 176.519 0.007 0.000 1.283 354 W CA 0.138 57.492 57.345 0.015 0.000 1.224 354 W CB 0.343 29.814 29.460 0.018 0.000 1.132 354 W HN -0.016 nan 8.180 nan 0.000 0.571 355 K N 0.000 119.994 120.400 -0.677 0.000 2.780 355 K HA 0.000 4.320 4.320 0.000 0.000 0.191 355 K CA 0.000 55.862 56.287 -0.709 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