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 3fku_1_T DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScTSSEVTFS SFAISWVRQA PGQGLEWLGG DATA SEQUENCE ISPMFGTPNY AQKFQGRVTI TADQSTRTAY MDLRSLRSED TAVYYcARSP DATA SEQUENCE SYIcSGGTcV FDHWGQGTLV TVSXXXXXXX XXXXXXXXIQ PGLTQPPSVS DATA SEQUENCE KGLRQTATLT cTGNSNNVGN QGAAWLQQHQ GHPPKLLSYR NNDRPSGISE DATA SEQUENCE RFSASRSGNT ASLTITGLQP EDEADYYcST WDSSLSAVVF GGGTKLTVL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.035 176.000 0.058 0.000 1.003 1 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 1 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 2 V N 0.492 120.460 119.914 0.091 0.000 2.769 2 V HA 0.683 4.803 4.120 0.000 0.000 0.312 2 V C -0.599 175.554 176.094 0.098 0.000 1.058 2 V CA -0.656 61.673 62.300 0.049 0.000 0.952 2 V CB 1.585 33.362 31.823 -0.075 0.000 1.019 2 V HN 0.665 nan 8.190 nan 0.000 0.445 3 Q N 2.377 122.211 119.800 0.057 0.000 2.285 3 Q HA 0.613 4.953 4.340 0.000 0.000 0.269 3 Q C -1.889 174.132 176.000 0.035 0.000 1.030 3 Q CA -0.685 55.152 55.803 0.056 0.000 0.788 3 Q CB 2.589 31.349 28.738 0.037 0.000 1.266 3 Q HN 0.474 nan 8.270 nan 0.000 0.438 4 L N 2.621 123.873 121.223 0.048 0.000 2.295 4 L HA 0.407 4.747 4.340 0.000 0.000 0.281 4 L C -0.988 175.903 176.870 0.035 0.000 1.018 4 L CA -0.426 54.428 54.840 0.022 0.000 0.841 4 L CB 1.805 43.874 42.059 0.015 0.000 1.218 4 L HN 0.428 nan 8.230 nan 0.000 0.424 5 V N 4.010 123.934 119.914 0.017 0.000 2.350 5 V HA 0.412 4.532 4.120 0.000 0.000 0.276 5 V C 0.341 176.460 176.094 0.042 0.000 1.028 5 V CA -0.718 61.603 62.300 0.035 0.000 0.860 5 V CB 1.146 32.982 31.823 0.022 0.000 0.990 5 V HN 0.705 nan 8.190 nan 0.000 0.453 6 Q N 1.984 121.832 119.800 0.079 0.000 2.222 6 Q HA 0.480 4.820 4.340 0.000 0.000 0.211 6 Q C 0.383 176.442 176.000 0.098 0.000 1.013 6 Q CA -0.608 55.265 55.803 0.116 0.000 0.993 6 Q CB 1.075 29.917 28.738 0.174 0.000 1.151 6 Q HN 0.800 nan 8.270 nan 0.000 0.544 7 S N -0.542 115.225 115.700 0.113 0.000 2.625 7 S HA 0.330 4.800 4.470 0.000 0.000 0.262 7 S C 0.343 174.981 174.600 0.063 0.000 1.223 7 S CA -0.554 57.694 58.200 0.080 0.000 0.993 7 S CB 0.027 63.274 63.200 0.080 0.000 1.051 7 S HN 0.703 nan 8.310 nan 0.000 0.562 8 G N -0.566 108.262 108.800 0.046 0.000 2.634 8 G HA2 0.470 4.430 3.960 0.000 0.000 0.255 8 G HA3 0.470 4.430 3.960 0.000 0.000 0.255 8 G C -0.502 174.416 174.900 0.030 0.000 1.205 8 G CA -0.342 44.779 45.100 0.035 0.000 0.884 8 G HN 0.865 nan 8.290 nan 0.000 0.549 9 A N 0.751 123.586 122.820 0.025 0.000 2.478 9 A HA 0.486 4.806 4.320 0.000 0.000 0.327 9 A C 0.367 177.958 177.584 0.011 0.000 1.431 9 A CA -0.487 51.563 52.037 0.022 0.000 1.014 9 A CB 0.035 19.048 19.000 0.022 0.000 1.143 9 A HN 0.615 nan 8.150 nan 0.000 0.532 10 E N 1.256 121.457 120.200 0.001 0.000 2.313 10 E HA 0.359 4.709 4.350 0.000 0.000 0.276 10 E C -0.808 175.789 176.600 -0.004 0.000 1.031 10 E CA -0.410 55.985 56.400 -0.008 0.000 0.857 10 E CB 1.757 31.441 29.700 -0.026 0.000 1.040 10 E HN 0.342 nan 8.360 nan 0.000 0.408 11 V N 4.292 124.203 119.914 -0.004 0.000 2.357 11 V HA 0.257 4.377 4.120 0.000 0.000 0.284 11 V C 0.091 176.181 176.094 -0.007 0.000 1.018 11 V CA -0.675 61.624 62.300 -0.001 0.000 0.841 11 V CB 1.050 32.874 31.823 0.002 0.000 0.991 11 V HN 0.491 nan 8.190 nan 0.000 0.437 12 K N 3.335 123.730 120.400 -0.008 0.000 2.328 12 K HA 0.578 4.898 4.320 0.000 0.000 0.246 12 K C -0.592 176.002 176.600 -0.010 0.000 0.955 12 K CA -0.917 55.362 56.287 -0.014 0.000 0.817 12 K CB 2.746 35.231 32.500 -0.026 0.000 1.208 12 K HN 0.513 nan 8.250 nan 0.000 0.432 13 K N 2.118 122.510 120.400 -0.012 0.000 2.249 13 K HA 0.238 4.558 4.320 0.000 0.000 0.280 13 K C -2.351 174.243 176.600 -0.010 0.000 1.033 13 K CA -1.723 54.558 56.287 -0.010 0.000 0.946 13 K CB 0.179 32.672 32.500 -0.011 0.000 1.005 13 K HN 0.190 nan 8.250 nan 0.000 0.469 14 P HA -0.179 nan 4.420 nan 0.000 0.261 14 P C 0.765 178.059 177.300 -0.011 0.000 1.165 14 P CA 1.216 64.312 63.100 -0.006 0.000 0.759 14 P CB 0.445 32.143 31.700 -0.004 0.000 0.772 15 G N 2.040 110.832 108.800 -0.013 0.000 2.956 15 G HA2 -0.260 3.700 3.960 0.000 0.000 0.210 15 G HA3 -0.260 3.700 3.960 0.000 0.000 0.210 15 G C 0.381 175.266 174.900 -0.024 0.000 1.316 15 G CA 0.171 45.261 45.100 -0.017 0.000 0.819 15 G HN 0.833 nan 8.290 nan 0.000 0.544 16 S N 1.123 116.808 115.700 -0.025 0.000 2.566 16 S HA 0.482 4.952 4.470 0.000 0.000 0.280 16 S C 0.619 175.193 174.600 -0.044 0.000 1.343 16 S CA 0.813 58.994 58.200 -0.032 0.000 1.036 16 S CB 1.296 64.478 63.200 -0.030 0.000 0.866 16 S HN 2.130 nan 8.310 nan 0.000 0.526 17 S N 1.017 116.685 115.700 -0.053 0.000 2.586 17 S HA 0.599 5.069 4.470 0.000 0.000 0.274 17 S C -0.394 174.155 174.600 -0.085 0.000 1.281 17 S CA -0.763 57.394 58.200 -0.072 0.000 1.035 17 S CB 1.230 64.387 63.200 -0.072 0.000 0.962 17 S HN 1.300 nan 8.310 nan 0.000 0.512 18 V N 2.140 121.982 119.914 -0.119 0.000 2.540 18 V HA 0.646 4.766 4.120 0.000 0.000 0.302 18 V C -0.841 175.150 176.094 -0.172 0.000 1.035 18 V CA -0.834 61.383 62.300 -0.139 0.000 0.873 18 V CB 1.748 33.469 31.823 -0.168 0.000 0.992 18 V HN 1.073 nan 8.190 nan 0.000 0.428 19 K N 5.711 126.032 120.400 -0.132 0.000 2.478 19 K HA 0.558 4.878 4.320 0.000 0.000 0.236 19 K C -0.991 175.556 176.600 -0.088 0.000 1.021 19 K CA -0.344 55.871 56.287 -0.120 0.000 1.010 19 K CB 1.475 33.931 32.500 -0.074 0.000 1.331 19 K HN 0.632 nan 8.250 nan 0.000 0.470 20 V N 2.918 122.720 119.914 -0.186 0.000 2.904 20 V HA 0.585 4.705 4.120 0.000 0.000 0.305 20 V C -0.494 175.581 176.094 -0.033 0.000 1.067 20 V CA 0.245 62.467 62.300 -0.130 0.000 1.044 20 V CB 1.555 33.234 31.823 -0.241 0.000 1.050 20 V HN 0.945 nan 8.190 nan 0.000 0.475 21 S N 4.904 120.702 115.700 0.164 0.000 2.685 21 S HA 0.806 5.276 4.470 0.000 0.000 0.282 21 S C -0.698 174.113 174.600 0.350 0.000 1.159 21 S CA -0.205 58.157 58.200 0.270 0.000 0.833 21 S CB 1.366 64.612 63.200 0.077 0.000 1.151 21 S HN 2.061 nan 8.310 nan 0.000 0.485 22 c N 0.161 118.868 118.600 0.179 0.000 3.082 22 c HA 0.867 5.437 4.570 0.000 0.000 0.324 22 c C -0.642 173.391 174.090 -0.095 0.000 1.210 22 c CA -0.190 56.158 56.329 0.032 0.000 1.366 22 c CB 0.694 43.191 42.510 -0.021 0.000 1.756 22 c HN 0.957 nan 8.230 nan 0.000 0.485 23 T N 2.552 117.048 114.554 -0.097 0.000 2.829 23 T HA 0.588 4.938 4.350 0.000 0.000 0.280 23 T C -0.107 174.505 174.700 -0.146 0.000 0.999 23 T CA -0.011 61.989 62.100 -0.167 0.000 0.983 23 T CB 1.665 70.451 68.868 -0.136 0.000 0.968 23 T HN 0.889 nan 8.240 nan 0.000 0.446 24 S N 1.041 116.597 115.700 -0.239 0.000 2.562 24 S HA 0.291 4.761 4.470 0.000 0.000 0.275 24 S C 1.588 176.122 174.600 -0.110 0.000 1.281 24 S CA -0.539 57.573 58.200 -0.147 0.000 1.045 24 S CB 0.746 63.849 63.200 -0.161 0.000 0.962 24 S HN 0.837 nan 8.310 nan 0.000 0.503 25 S N 3.181 118.857 115.700 -0.040 0.000 2.362 25 S HA -0.063 4.407 4.470 0.000 0.000 0.221 25 S C 0.669 175.264 174.600 -0.008 0.000 1.032 25 S CA 0.345 58.531 58.200 -0.022 0.000 0.973 25 S CB -0.689 62.511 63.200 0.001 0.000 0.849 25 S HN 0.884 nan 8.310 nan 0.000 0.465 26 E N 0.992 121.202 120.200 0.018 0.000 2.422 26 E HA 0.192 4.542 4.350 0.000 0.000 0.260 26 E C 0.471 177.120 176.600 0.081 0.000 1.108 26 E CA -0.229 56.202 56.400 0.053 0.000 0.943 26 E CB 0.816 30.559 29.700 0.072 0.000 0.961 26 E HN 0.124 nan 8.360 nan 0.000 0.443 27 V N 1.029 120.997 119.914 0.090 0.000 3.125 27 V HA -0.083 4.037 4.120 0.000 0.000 0.249 27 V C 1.541 177.719 176.094 0.141 0.000 1.113 27 V CA 1.174 63.530 62.300 0.094 0.000 1.106 27 V CB -0.249 31.607 31.823 0.055 0.000 0.768 27 V HN 0.888 nan 8.190 nan 0.000 0.468 28 T N -1.662 112.990 114.554 0.163 0.000 3.820 28 T HA 0.105 4.455 4.350 0.000 0.000 0.224 28 T C 0.899 175.730 174.700 0.218 0.000 0.869 28 T CA -0.107 62.084 62.100 0.151 0.000 0.932 28 T CB -0.783 68.193 68.868 0.179 0.000 1.259 28 T HN 0.359 nan 8.240 nan 0.000 0.676 29 F N 1.678 121.662 119.950 0.056 0.000 2.335 29 F HA 0.141 4.668 4.527 0.000 0.000 0.296 29 F C 2.026 177.837 175.800 0.018 0.000 1.091 29 F CA 0.215 58.265 58.000 0.082 0.000 1.399 29 F CB -0.306 38.717 39.000 0.038 0.000 1.067 29 F HN 0.309 nan 8.300 nan 0.000 0.520 30 S N 0.111 115.629 115.700 -0.303 0.000 2.399 30 S HA -0.176 4.295 4.470 0.000 0.000 0.231 30 S C 1.924 176.250 174.600 -0.456 0.000 1.022 30 S CA 1.415 59.343 58.200 -0.453 0.000 0.983 30 S CB -0.694 62.345 63.200 -0.269 0.000 0.803 30 S HN 0.566 nan 8.310 nan 0.000 0.480 31 S N 0.310 115.688 115.700 -0.536 0.000 2.603 31 S HA 0.258 4.728 4.470 0.000 0.000 0.220 31 S C -0.153 173.980 174.600 -0.778 0.000 0.967 31 S CA -0.185 57.591 58.200 -0.707 0.000 0.920 31 S CB -0.307 62.330 63.200 -0.938 0.000 0.773 31 S HN 0.287 nan 8.310 nan 0.000 0.529 32 F N 1.790 121.659 119.950 -0.136 0.000 2.539 32 F HA 0.637 5.165 4.527 0.000 0.000 0.328 32 F C 0.239 175.951 175.800 -0.147 0.000 1.148 32 F CA -1.817 56.117 58.000 -0.110 0.000 0.940 32 F CB 1.007 39.942 39.000 -0.107 0.000 1.194 32 F HN 0.065 nan 8.300 nan 0.000 0.438 33 A N 4.249 127.100 122.820 0.051 0.000 2.484 33 A HA 0.439 4.759 4.320 0.000 0.000 0.268 33 A C -0.121 177.466 177.584 0.005 0.000 1.114 33 A CA -0.043 51.985 52.037 -0.016 0.000 0.780 33 A CB -0.495 18.466 19.000 -0.065 0.000 1.061 33 A HN 0.607 nan 8.150 nan 0.000 0.505 34 I N 2.529 123.097 120.570 -0.002 0.000 2.474 34 I HA 0.245 4.415 4.170 0.000 0.000 0.287 34 I C 0.614 176.743 176.117 0.020 0.000 1.048 34 I CA 1.332 62.615 61.300 -0.029 0.000 1.383 34 I CB 1.596 39.567 38.000 -0.048 0.000 1.412 34 I HN 0.580 nan 8.210 nan 0.000 0.531 35 S N 4.309 120.010 115.700 0.001 0.000 2.599 35 S HA 0.593 5.063 4.470 0.000 0.000 0.294 35 S C -1.504 173.039 174.600 -0.096 0.000 1.094 35 S CA -0.593 57.738 58.200 0.219 0.000 0.931 35 S CB 1.126 64.722 63.200 0.659 0.000 1.093 35 S HN 0.388 nan 8.310 nan 0.000 0.488 36 W N 0.903 122.299 121.300 0.160 0.000 2.606 36 W HA 0.724 5.384 4.660 0.000 0.000 0.332 36 W C -0.838 175.741 176.519 0.099 0.000 1.052 36 W CA -0.544 56.851 57.345 0.083 0.000 1.223 36 W CB 1.183 30.662 29.460 0.032 0.000 1.383 36 W HN 0.298 nan 8.180 nan 0.000 0.524 37 V N 3.521 123.637 119.914 0.337 0.000 2.760 37 V HA 0.563 4.683 4.120 0.000 0.000 0.309 37 V C -0.293 175.914 176.094 0.189 0.000 1.077 37 V CA -1.325 61.131 62.300 0.260 0.000 0.910 37 V CB 1.928 33.880 31.823 0.215 0.000 1.008 37 V HN 0.607 nan 8.190 nan 0.000 0.424 38 R N 3.371 123.869 120.500 -0.004 0.000 2.832 38 R HA 0.836 5.176 4.340 0.000 0.000 0.271 38 R C -0.988 175.176 176.300 -0.226 0.000 0.996 38 R CA -0.880 55.050 56.100 -0.283 0.000 0.977 38 R CB 2.274 32.165 30.300 -0.682 0.000 1.168 38 R HN 0.634 nan 8.270 nan 0.000 0.482 39 Q N 1.429 121.064 119.800 -0.275 0.000 2.294 39 Q HA 0.437 4.777 4.340 0.000 0.000 0.264 39 Q C -1.490 174.414 176.000 -0.161 0.000 0.992 39 Q CA -0.607 55.095 55.803 -0.168 0.000 0.747 39 Q CB 2.247 30.938 28.738 -0.079 0.000 1.262 39 Q HN 0.849 nan 8.270 nan 0.000 0.452 40 A N 4.974 127.731 122.820 -0.106 0.000 2.401 40 A HA 0.493 4.813 4.320 0.000 0.000 0.259 40 A C -2.319 175.240 177.584 -0.043 0.000 1.103 40 A CA -1.179 50.815 52.037 -0.071 0.000 0.789 40 A CB -0.053 18.926 19.000 -0.035 0.000 1.035 40 A HN 0.534 nan 8.150 nan 0.000 0.491 41 P HA 0.206 nan 4.420 nan 0.000 0.258 41 P C 1.162 178.455 177.300 -0.010 0.000 1.172 41 P CA 2.033 65.120 63.100 -0.022 0.000 0.762 41 P CB 0.503 32.192 31.700 -0.019 0.000 0.764 42 G N 3.046 111.843 108.800 -0.005 0.000 4.391 42 G HA2 -0.220 3.740 3.960 0.000 0.000 0.210 42 G HA3 -0.220 3.740 3.960 0.000 0.000 0.210 42 G C 0.051 174.958 174.900 0.011 0.000 1.547 42 G CA -0.152 44.949 45.100 0.002 0.000 1.103 42 G HN 0.547 nan 8.290 nan 0.000 0.637 43 Q N 0.902 120.710 119.800 0.014 0.000 2.179 43 Q HA 0.605 4.945 4.340 0.000 0.000 0.174 43 Q C 1.120 177.155 176.000 0.059 0.000 1.044 43 Q CA 0.080 55.902 55.803 0.031 0.000 1.105 43 Q CB 0.002 28.756 28.738 0.028 0.000 1.213 43 Q HN 0.899 nan 8.270 nan 0.000 0.574 44 G N -0.686 108.171 108.800 0.096 0.000 2.510 44 G HA2 0.503 4.463 3.960 0.000 0.000 0.280 44 G HA3 0.503 4.463 3.960 0.000 0.000 0.280 44 G C -0.846 174.014 174.900 -0.066 0.000 1.386 44 G CA -0.791 44.420 45.100 0.185 0.000 1.047 44 G HN 0.315 nan 8.290 nan 0.000 0.527 45 L N -0.563 120.446 121.223 -0.356 0.000 2.399 45 L HA 0.580 4.920 4.340 0.000 0.000 0.265 45 L C 0.256 176.780 176.870 -0.576 0.000 1.089 45 L CA -0.318 54.076 54.840 -0.743 0.000 0.802 45 L CB 1.562 42.706 42.059 -1.525 0.000 1.180 45 L HN 0.567 nan 8.230 nan 0.000 0.454 46 E N 0.818 120.846 120.200 -0.286 0.000 2.311 46 E HA 0.118 4.468 4.350 0.000 0.000 0.281 46 E C -2.068 174.784 176.600 0.420 0.000 0.905 46 E CA -0.707 55.841 56.400 0.246 0.000 0.778 46 E CB 1.348 31.174 29.700 0.209 0.000 1.240 46 E HN 0.490 nan 8.360 nan 0.000 0.410 47 W N 7.014 128.610 121.300 0.492 0.000 2.358 47 W HA 0.304 4.964 4.660 0.000 0.000 0.307 47 W C -0.399 176.248 176.519 0.213 0.000 1.203 47 W CA -0.318 57.230 57.345 0.338 0.000 1.279 47 W CB 0.495 30.138 29.460 0.305 0.000 1.264 47 W HN 0.701 nan 8.180 nan 0.000 0.474 48 L N 4.958 125.921 121.223 -0.432 0.000 2.013 48 L HA 0.426 4.766 4.340 0.000 0.000 0.204 48 L C 1.474 177.753 176.870 -0.985 0.000 1.081 48 L CA 1.363 55.779 54.840 -0.708 0.000 0.751 48 L CB -0.962 40.720 42.059 -0.628 0.000 0.901 48 L HN 0.557 nan 8.230 nan 0.000 0.440 49 G N -1.963 106.224 108.800 -1.023 0.000 2.632 49 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 49 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 49 G C -1.573 173.246 174.900 -0.136 0.000 1.465 49 G CA -0.025 44.532 45.100 -0.905 0.000 0.824 49 G HN 0.242 nan 8.290 nan 0.000 0.509 50 G N -0.949 108.015 108.800 0.273 0.000 2.519 50 G HA2 0.704 4.664 3.960 0.000 0.000 0.307 50 G HA3 0.704 4.664 3.960 0.000 0.000 0.307 50 G C -1.538 173.462 174.900 0.168 0.000 1.266 50 G CA -0.657 44.700 45.100 0.428 0.000 0.970 50 G HN 0.880 nan 8.290 nan 0.000 0.481 51 I N 0.238 120.888 120.570 0.134 0.000 2.689 51 I HA 0.640 4.810 4.170 0.000 0.000 0.299 51 I C 0.013 176.154 176.117 0.040 0.000 1.059 51 I CA -0.736 60.608 61.300 0.072 0.000 1.055 51 I CB 2.526 40.591 38.000 0.110 0.000 1.243 51 I HN 0.416 nan 8.210 nan 0.000 0.425 52 S N 7.304 123.024 115.700 0.034 0.000 2.404 52 S HA 0.497 4.967 4.470 0.000 0.000 0.309 52 S C -1.986 172.625 174.600 0.019 0.000 1.076 52 S CA -1.398 56.823 58.200 0.034 0.000 1.095 52 S CB 0.771 64.045 63.200 0.124 0.000 0.972 52 S HN 0.483 nan 8.310 nan 0.000 0.484 53 P HA -0.032 nan 4.420 nan 0.000 0.230 53 P C 1.214 178.392 177.300 -0.203 0.000 1.158 53 P CA 0.421 63.396 63.100 -0.208 0.000 0.769 53 P CB 0.078 31.400 31.700 -0.629 0.000 0.807 54 M N -1.503 117.968 119.600 -0.216 0.000 2.098 54 M HA -0.037 4.443 4.480 0.000 0.000 0.262 54 M C 1.254 177.243 176.300 -0.518 0.000 1.072 54 M CA 2.172 57.204 55.300 -0.447 0.000 1.133 54 M CB -0.696 31.515 32.600 -0.649 0.000 1.344 54 M HN -0.205 nan 8.290 nan 0.000 0.414 55 F N -1.456 118.512 119.950 0.029 0.000 2.602 55 F HA 0.441 4.968 4.527 0.000 0.000 0.284 55 F C 1.778 177.602 175.800 0.039 0.000 1.111 55 F CA 0.539 58.561 58.000 0.037 0.000 1.405 55 F CB -0.207 38.833 39.000 0.066 0.000 1.121 55 F HN 0.295 nan 8.300 nan 0.000 0.603 56 G N 0.264 109.187 108.800 0.205 0.000 2.163 56 G HA2 -0.223 3.737 3.960 0.000 0.000 0.213 56 G HA3 -0.223 3.737 3.960 0.000 0.000 0.213 56 G C 0.089 175.070 174.900 0.136 0.000 0.991 56 G CA 0.024 45.210 45.100 0.143 0.000 0.653 56 G HN 0.194 nan 8.290 nan 0.000 0.518 57 T N 3.507 118.149 114.554 0.147 0.000 2.752 57 T HA 0.503 4.853 4.350 0.000 0.000 0.295 57 T C -1.787 172.945 174.700 0.052 0.000 0.923 57 T CA -0.330 61.826 62.100 0.093 0.000 1.112 57 T CB 1.952 70.860 68.868 0.067 0.000 0.884 57 T HN 0.269 nan 8.240 nan 0.000 0.525 58 P HA 0.496 nan 4.420 nan 0.000 0.284 58 P C -1.073 176.139 177.300 -0.147 0.000 1.292 58 P CA -0.927 62.103 63.100 -0.117 0.000 0.800 58 P CB 0.629 32.187 31.700 -0.236 0.000 1.188 59 N N -2.076 116.441 118.700 -0.306 0.000 2.521 59 N HA 0.335 5.075 4.740 0.000 0.000 0.269 59 N C -1.786 173.547 175.510 -0.294 0.000 1.079 59 N CA -0.668 52.291 53.050 -0.152 0.000 0.980 59 N CB 0.317 38.931 38.487 0.211 0.000 1.667 59 N HN 0.249 nan 8.380 nan 0.000 0.498 60 Y N 0.009 120.341 120.300 0.052 0.000 2.598 60 Y HA 0.860 5.410 4.550 0.000 0.000 0.340 60 Y C 0.558 176.433 175.900 -0.042 0.000 1.038 60 Y CA -1.496 56.515 58.100 -0.148 0.000 1.100 60 Y CB 1.332 39.753 38.460 -0.066 0.000 1.281 60 Y HN 0.784 nan 8.280 nan 0.000 0.488 61 A N 0.797 123.665 122.820 0.079 0.000 2.386 61 A HA 0.159 4.479 4.320 0.000 0.000 0.248 61 A C 0.842 178.526 177.584 0.167 0.000 1.082 61 A CA -0.447 51.699 52.037 0.180 0.000 0.789 61 A CB 0.330 19.473 19.000 0.238 0.000 1.025 61 A HN 0.985 nan 8.150 nan 0.000 0.490 62 Q N 0.337 120.198 119.800 0.101 0.000 2.297 62 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 62 Q C 1.804 177.787 176.000 -0.029 0.000 0.981 62 Q CA 1.801 57.630 55.803 0.044 0.000 0.876 62 Q CB -0.166 28.588 28.738 0.027 0.000 0.921 62 Q HN 0.829 nan 8.270 nan 0.000 0.446 63 K N 0.472 120.819 120.400 -0.088 0.000 2.097 63 K HA -0.136 4.184 4.320 0.000 0.000 0.206 63 K C 0.640 176.928 176.600 -0.520 0.000 1.049 63 K CA 1.206 57.282 56.287 -0.353 0.000 0.933 63 K CB 0.099 32.263 32.500 -0.560 0.000 0.717 63 K HN 0.110 nan 8.250 nan 0.000 0.442 64 F N 0.595 120.523 119.950 -0.037 0.000 2.639 64 F HA 0.226 4.753 4.527 0.000 0.000 0.302 64 F C 1.678 177.392 175.800 -0.143 0.000 1.097 64 F CA -0.616 57.335 58.000 -0.082 0.000 1.294 64 F CB 0.215 39.166 39.000 -0.081 0.000 1.027 64 F HN 0.020 nan 8.300 nan 0.000 0.550 65 Q N 1.661 121.470 119.800 0.015 0.000 2.103 65 Q HA -0.197 4.143 4.340 0.000 0.000 0.213 65 Q C 2.146 178.053 176.000 -0.155 0.000 1.008 65 Q CA 2.402 58.189 55.803 -0.027 0.000 0.879 65 Q CB -0.700 28.037 28.738 -0.002 0.000 0.946 65 Q HN 0.412 nan 8.270 nan 0.000 0.413 66 G N -1.610 107.119 108.800 -0.118 0.000 3.377 66 G HA2 0.085 4.045 3.960 0.000 0.000 0.257 66 G HA3 0.085 4.045 3.960 0.000 0.000 0.257 66 G C 1.106 175.932 174.900 -0.123 0.000 1.038 66 G CA 0.155 45.175 45.100 -0.133 0.000 0.809 66 G HN 0.275 nan 8.290 nan 0.000 0.526 67 R N 0.315 120.755 120.500 -0.100 0.000 2.189 67 R HA 0.224 4.564 4.340 0.000 0.000 0.203 67 R C 0.591 176.832 176.300 -0.097 0.000 1.012 67 R CA 0.608 56.670 56.100 -0.063 0.000 1.015 67 R CB 0.270 30.573 30.300 0.005 0.000 0.938 67 R HN 0.226 nan 8.270 nan 0.000 0.472 68 V N -0.842 118.970 119.914 -0.169 0.000 2.513 68 V HA 0.581 4.701 4.120 0.000 0.000 0.299 68 V C -0.837 175.046 176.094 -0.350 0.000 1.035 68 V CA -0.594 61.572 62.300 -0.223 0.000 0.889 68 V CB 1.903 33.610 31.823 -0.193 0.000 0.988 68 V HN -0.056 nan 8.190 nan 0.000 0.440 69 T N 6.703 121.158 114.554 -0.165 0.000 2.892 69 T HA 0.649 4.999 4.350 0.000 0.000 0.311 69 T C -0.534 174.224 174.700 0.096 0.000 1.033 69 T CA -0.015 62.063 62.100 -0.036 0.000 0.991 69 T CB 0.663 69.508 68.868 -0.038 0.000 0.981 69 T HN 1.113 nan 8.240 nan 0.000 0.457 70 I N 1.508 122.264 120.570 0.310 0.000 2.418 70 I HA 0.862 5.032 4.170 0.000 0.000 0.287 70 I C -0.084 176.185 176.117 0.253 0.000 1.008 70 I CA -0.419 61.022 61.300 0.234 0.000 1.104 70 I CB 1.847 39.974 38.000 0.213 0.000 1.264 70 I HN 0.546 nan 8.210 nan 0.000 0.438 71 T N 2.889 117.602 114.554 0.265 0.000 2.883 71 T HA 0.946 5.296 4.350 0.000 0.000 0.296 71 T C -0.409 174.497 174.700 0.343 0.000 1.117 71 T CA -0.516 61.740 62.100 0.260 0.000 1.006 71 T CB 1.442 70.436 68.868 0.209 0.000 1.191 71 T HN 1.071 nan 8.240 nan 0.000 0.508 72 A N 0.683 123.677 122.820 0.290 0.000 2.299 72 A HA 0.775 5.095 4.320 0.000 0.000 0.332 72 A C -0.813 176.967 177.584 0.326 0.000 1.131 72 A CA -0.652 51.579 52.037 0.323 0.000 0.844 72 A CB 1.169 20.330 19.000 0.270 0.000 1.251 72 A HN 0.925 nan 8.150 nan 0.000 0.486 73 D N -0.165 120.449 120.400 0.355 0.000 2.502 73 D HA 0.246 4.886 4.640 0.000 0.000 0.249 73 D C 0.346 176.825 176.300 0.299 0.000 1.092 73 D CA -0.375 53.806 54.000 0.301 0.000 0.839 73 D CB 1.581 42.592 40.800 0.352 0.000 1.264 73 D HN 0.433 nan 8.370 nan 0.000 0.511 74 Q N 1.638 121.577 119.800 0.231 0.000 1.990 74 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 74 Q C 1.980 178.085 176.000 0.175 0.000 0.980 74 Q CA 1.542 57.485 55.803 0.234 0.000 0.832 74 Q CB -0.454 28.357 28.738 0.121 0.000 0.897 74 Q HN 0.653 nan 8.270 nan 0.000 0.427 75 S N 1.109 116.872 115.700 0.106 0.000 2.343 75 S HA -0.094 4.376 4.470 0.000 0.000 0.219 75 S C 1.419 176.033 174.600 0.024 0.000 1.033 75 S CA 1.305 59.541 58.200 0.060 0.000 1.014 75 S CB -1.164 62.066 63.200 0.050 0.000 0.915 75 S HN 0.463 nan 8.310 nan 0.000 0.435 76 T N 1.965 116.532 114.554 0.023 0.000 2.737 76 T HA 0.359 4.709 4.350 0.000 0.000 0.296 76 T C 0.293 174.901 174.700 -0.152 0.000 0.922 76 T CA -0.949 61.132 62.100 -0.033 0.000 1.079 76 T CB 0.368 69.249 68.868 0.021 0.000 0.892 76 T HN 0.544 nan 8.240 nan 0.000 0.514 77 R N 2.247 122.566 120.500 -0.302 0.000 4.045 77 R HA 0.229 4.569 4.340 0.000 0.000 0.174 77 R C -0.743 175.030 176.300 -0.879 0.000 1.805 77 R CA -0.390 55.239 56.100 -0.785 0.000 1.368 77 R CB -1.155 28.759 30.300 -0.642 0.000 1.362 77 R HN 0.572 nan 8.270 nan 0.000 0.777 78 T N -0.004 114.182 114.554 -0.613 0.000 2.903 78 T HA 0.679 5.029 4.350 0.000 0.000 0.299 78 T C -0.996 173.564 174.700 -0.232 0.000 1.093 78 T CA -0.755 61.099 62.100 -0.411 0.000 1.002 78 T CB 2.055 70.676 68.868 -0.411 0.000 1.127 78 T HN 0.487 nan 8.240 nan 0.000 0.488 79 A N 1.842 124.525 122.820 -0.228 0.000 2.374 79 A HA 0.798 5.118 4.320 0.000 0.000 0.305 79 A C -1.800 175.791 177.584 0.013 0.000 1.053 79 A CA -0.785 51.266 52.037 0.022 0.000 0.726 79 A CB 0.886 20.024 19.000 0.229 0.000 1.229 79 A HN 0.774 nan 8.150 nan 0.000 0.431 80 Y N 1.258 121.764 120.300 0.343 0.000 2.409 80 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 80 Y C 0.289 176.229 175.900 0.066 0.000 1.033 80 Y CA -0.714 57.514 58.100 0.214 0.000 1.094 80 Y CB 2.079 40.592 38.460 0.088 0.000 1.210 80 Y HN 0.639 nan 8.280 nan 0.000 0.456 81 M N 3.532 123.008 119.600 -0.207 0.000 2.134 81 M HA 0.300 4.780 4.480 0.000 0.000 0.310 81 M C -1.888 174.162 176.300 -0.416 0.000 0.966 81 M CA -0.541 54.394 55.300 -0.607 0.000 0.922 81 M CB 1.099 32.659 32.600 -1.734 0.000 1.537 81 M HN 0.707 nan 8.290 nan 0.000 0.424 82 D N 4.966 125.215 120.400 -0.252 0.000 2.233 82 D HA 0.384 5.024 4.640 0.000 0.000 0.240 82 D C -1.486 174.671 176.300 -0.238 0.000 1.074 82 D CA -0.093 53.781 54.000 -0.210 0.000 0.838 82 D CB 1.460 42.185 40.800 -0.125 0.000 1.124 82 D HN 0.688 nan 8.370 nan 0.000 0.475 83 L N 4.837 125.911 121.223 -0.248 0.000 2.366 83 L HA 0.413 4.753 4.340 0.000 0.000 0.266 83 L C 0.196 176.988 176.870 -0.131 0.000 1.010 83 L CA -0.565 54.154 54.840 -0.203 0.000 0.879 83 L CB 0.520 42.414 42.059 -0.275 0.000 1.228 83 L HN 0.289 nan 8.230 nan 0.000 0.439 84 R N 1.291 121.733 120.500 -0.096 0.000 2.574 84 R HA 0.268 4.608 4.340 0.000 0.000 0.266 84 R C 0.829 177.102 176.300 -0.045 0.000 1.157 84 R CA -0.109 55.949 56.100 -0.071 0.000 1.187 84 R CB 0.784 31.043 30.300 -0.068 0.000 1.179 84 R HN 0.592 nan 8.270 nan 0.000 0.600 85 S N -0.039 115.638 115.700 -0.038 0.000 3.631 85 S HA -0.134 4.336 4.470 0.000 0.000 0.366 85 S C 0.037 174.629 174.600 -0.013 0.000 0.993 85 S CA -0.136 58.049 58.200 -0.025 0.000 1.167 85 S CB -1.134 62.051 63.200 -0.024 0.000 0.909 85 S HN 0.394 nan 8.310 nan 0.000 0.478 86 L N 1.497 122.709 121.223 -0.017 0.000 2.474 86 L HA 0.534 4.874 4.340 0.000 0.000 0.259 86 L C 1.069 177.941 176.870 0.004 0.000 1.232 86 L CA 0.341 55.179 54.840 -0.004 0.000 0.821 86 L CB 0.383 42.431 42.059 -0.018 0.000 1.108 86 L HN 0.716 nan 8.230 nan 0.000 0.495 87 R N -1.063 119.447 120.500 0.018 0.000 2.855 87 R HA 0.118 4.458 4.340 0.000 0.000 0.274 87 R C 0.274 176.589 176.300 0.025 0.000 0.997 87 R CA -0.163 55.947 56.100 0.016 0.000 0.856 87 R CB 0.629 30.936 30.300 0.011 0.000 1.378 87 R HN 0.411 nan 8.270 nan 0.000 0.462 88 S N -0.052 115.659 115.700 0.018 0.000 2.369 88 S HA -0.265 4.205 4.470 0.000 0.000 0.225 88 S C 1.474 176.090 174.600 0.026 0.000 1.043 88 S CA 2.199 60.410 58.200 0.018 0.000 1.074 88 S CB -0.336 62.871 63.200 0.010 0.000 0.962 88 S HN 0.624 nan 8.310 nan 0.000 0.433 89 E N 0.038 120.255 120.200 0.028 0.000 2.204 89 E HA -0.171 4.179 4.350 0.000 0.000 0.195 89 E C 0.922 177.558 176.600 0.059 0.000 0.990 89 E CA 1.334 57.755 56.400 0.035 0.000 0.821 89 E CB -0.279 29.438 29.700 0.028 0.000 0.750 89 E HN 0.577 nan 8.360 nan 0.000 0.477 90 D N 0.514 120.965 120.400 0.085 0.000 2.378 90 D HA -0.059 4.581 4.640 0.000 0.000 0.222 90 D C 0.037 176.414 176.300 0.128 0.000 0.980 90 D CA 0.498 54.583 54.000 0.142 0.000 0.907 90 D CB -0.307 40.587 40.800 0.157 0.000 0.899 90 D HN 0.007 nan 8.370 nan 0.000 0.527 91 T N 1.480 116.075 114.554 0.069 0.000 2.736 91 T HA 0.382 4.732 4.350 0.000 0.000 0.275 91 T C 0.271 174.968 174.700 -0.006 0.000 0.962 91 T CA 0.125 62.251 62.100 0.044 0.000 1.214 91 T CB 0.143 69.025 68.868 0.022 0.000 0.904 91 T HN 0.173 nan 8.240 nan 0.000 0.529 92 A N 2.884 125.686 122.820 -0.030 0.000 2.567 92 A HA 0.647 4.967 4.320 0.000 0.000 0.291 92 A C -0.477 176.962 177.584 -0.241 0.000 1.048 92 A CA -1.020 50.902 52.037 -0.191 0.000 0.661 92 A CB 0.728 19.515 19.000 -0.355 0.000 1.288 92 A HN 0.834 nan 8.150 nan 0.000 0.424 93 V N -1.427 118.301 119.914 -0.310 0.000 2.607 93 V HA 0.708 4.828 4.120 0.000 0.000 0.289 93 V C -0.864 174.900 176.094 -0.551 0.000 1.053 93 V CA -0.354 61.741 62.300 -0.341 0.000 0.996 93 V CB 0.531 32.117 31.823 -0.394 0.000 0.995 93 V HN 0.708 nan 8.190 nan 0.000 0.476 94 Y N 3.661 123.792 120.300 -0.281 0.000 2.575 94 Y HA 0.582 5.132 4.550 0.000 0.000 0.326 94 Y C -0.512 175.394 175.900 0.009 0.000 0.979 94 Y CA -0.536 57.516 58.100 -0.080 0.000 1.286 94 Y CB 1.060 39.533 38.460 0.021 0.000 1.093 94 Y HN 0.638 nan 8.280 nan 0.000 0.501 95 Y N 1.886 122.382 120.300 0.326 0.000 2.316 95 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 95 Y C 0.829 176.833 175.900 0.173 0.000 1.083 95 Y CA -1.426 56.849 58.100 0.292 0.000 1.206 95 Y CB 0.565 39.259 38.460 0.390 0.000 1.195 95 Y HN 0.629 nan 8.280 nan 0.000 0.497 96 c N 1.340 119.932 118.600 -0.014 0.000 2.405 96 c HA 0.960 5.530 4.570 0.000 0.000 0.365 96 c C 0.109 173.964 174.090 -0.393 0.000 1.233 96 c CA -0.713 55.218 56.329 -0.663 0.000 2.230 96 c CB -0.175 41.587 42.510 -1.246 0.000 2.443 96 c HN 1.013 nan 8.230 nan 0.000 0.556 97 A N 3.565 126.073 122.820 -0.520 0.000 2.429 97 A HA 0.704 5.024 4.320 0.000 0.000 0.289 97 A C -0.384 177.032 177.584 -0.280 0.000 1.043 97 A CA -0.575 51.094 52.037 -0.614 0.000 0.722 97 A CB 0.756 18.918 19.000 -1.395 0.000 1.243 97 A HN 1.123 nan 8.150 nan 0.000 0.415 98 R N 1.596 121.975 120.500 -0.200 0.000 2.490 98 R HA 0.569 4.909 4.340 0.000 0.000 0.280 98 R C -0.002 176.250 176.300 -0.080 0.000 1.077 98 R CA 0.396 56.439 56.100 -0.096 0.000 1.065 98 R CB 0.824 31.061 30.300 -0.105 0.000 1.003 98 R HN 0.744 nan 8.270 nan 0.000 0.470 99 S N 3.386 119.045 115.700 -0.068 0.000 2.532 99 S HA 0.466 4.936 4.470 0.000 0.000 0.301 99 S C -1.915 172.681 174.600 -0.007 0.000 1.083 99 S CA -1.926 56.204 58.200 -0.116 0.000 1.025 99 S CB 1.755 64.816 63.200 -0.231 0.000 1.056 99 S HN 0.671 nan 8.310 nan 0.000 0.494 100 P HA 0.082 nan 4.420 nan 0.000 0.237 100 P C 0.372 177.812 177.300 0.232 0.000 1.178 100 P CA 0.249 63.425 63.100 0.127 0.000 0.766 100 P CB 0.037 31.808 31.700 0.118 0.000 0.876 101 S N -0.336 115.419 115.700 0.091 0.000 2.610 101 S HA 0.209 4.679 4.470 0.000 0.000 0.273 101 S C 0.850 175.485 174.600 0.058 0.000 1.274 101 S CA -0.665 57.564 58.200 0.048 0.000 1.023 101 S CB 0.278 63.420 63.200 -0.097 0.000 0.962 101 S HN 0.167 nan 8.310 nan 0.000 0.523 102 Y N 3.182 123.457 120.300 -0.042 0.000 2.544 102 Y HA 0.528 5.078 4.550 0.000 0.000 0.286 102 Y C 0.117 175.995 175.900 -0.036 0.000 1.141 102 Y CA -0.115 57.940 58.100 -0.075 0.000 1.299 102 Y CB 0.052 38.452 38.460 -0.101 0.000 1.030 102 Y HN 0.444 nan 8.280 nan 0.000 0.543 103 I N -0.775 119.348 120.570 -0.745 0.000 2.969 103 I HA 0.403 4.573 4.170 0.000 0.000 0.307 103 I C -1.399 174.486 176.117 -0.386 0.000 1.149 103 I CA -1.076 59.845 61.300 -0.632 0.000 1.008 103 I CB 2.185 39.581 38.000 -1.006 0.000 1.232 103 I HN 0.062 nan 8.210 nan 0.000 0.435 104 c N 4.496 122.965 118.600 -0.219 0.000 2.185 104 c HA 0.621 5.191 4.570 0.000 0.000 0.357 104 c C 0.539 174.481 174.090 -0.245 0.000 1.053 104 c CA -0.049 56.177 56.329 -0.171 0.000 1.552 104 c CB -1.433 41.107 42.510 0.050 0.000 1.679 104 c HN 0.772 nan 8.230 nan 0.000 0.453 105 S N 1.610 116.913 115.700 -0.662 0.000 2.817 105 S HA 0.459 4.929 4.470 0.000 0.000 0.262 105 S C 0.533 174.056 174.600 -1.795 0.000 1.051 105 S CA 0.251 57.815 58.200 -1.060 0.000 1.185 105 S CB 0.847 63.732 63.200 -0.525 0.000 1.152 105 S HN 0.942 nan 8.310 nan 0.000 0.653 106 G N 0.408 108.250 108.800 -1.596 0.000 2.578 106 G HA2 0.486 4.446 3.960 0.000 0.000 0.302 106 G HA3 0.486 4.446 3.960 0.000 0.000 0.302 106 G C 0.590 175.130 174.900 -0.600 0.000 1.243 106 G CA 0.118 44.436 45.100 -1.303 0.000 0.843 106 G HN 0.061 nan 8.290 nan 0.000 0.486 107 G N -0.556 108.050 108.800 -0.324 0.000 2.432 107 G HA2 0.009 3.969 3.960 0.000 0.000 0.219 107 G HA3 0.009 3.969 3.960 0.000 0.000 0.219 107 G C 1.530 176.344 174.900 -0.144 0.000 1.135 107 G CA 2.255 47.275 45.100 -0.135 0.000 0.767 107 G HN 0.777 nan 8.290 nan 0.000 0.550 108 T N -0.564 113.880 114.554 -0.183 0.000 3.051 108 T HA -0.089 4.261 4.350 0.000 0.000 0.269 108 T C 1.517 176.100 174.700 -0.195 0.000 1.127 108 T CA 0.484 62.498 62.100 -0.143 0.000 1.107 108 T CB -0.348 68.444 68.868 -0.126 0.000 0.898 108 T HN 0.234 nan 8.240 nan 0.000 0.517 109 c N 4.776 123.203 118.600 -0.289 0.000 3.506 109 c HA 0.436 5.006 4.570 0.000 0.000 0.578 109 c C 0.996 174.697 174.090 -0.649 0.000 1.153 109 c CA -1.295 54.779 56.329 -0.426 0.000 1.248 109 c CB -2.840 39.422 42.510 -0.413 0.000 1.532 109 c HN 0.420 nan 8.230 nan 0.000 0.646 110 V N 0.358 119.987 119.914 -0.475 0.000 3.134 110 V HA 0.652 4.772 4.120 0.000 0.000 0.313 110 V C -0.418 175.320 176.094 -0.594 0.000 1.069 110 V CA -0.574 61.447 62.300 -0.464 0.000 1.048 110 V CB 1.107 32.868 31.823 -0.103 0.000 1.119 110 V HN 0.347 nan 8.190 nan 0.000 0.461 111 F N 2.027 121.990 119.950 0.021 0.000 2.307 111 F HA 0.401 4.928 4.527 0.000 0.000 0.369 111 F C 0.819 176.667 175.800 0.080 0.000 1.076 111 F CA -0.904 57.057 58.000 -0.065 0.000 1.149 111 F CB 0.683 39.570 39.000 -0.189 0.000 1.410 111 F HN 0.712 nan 8.300 nan 0.000 0.481 112 D N -0.763 119.727 120.400 0.150 0.000 2.289 112 D HA -0.045 4.595 4.640 0.000 0.000 0.207 112 D C 0.143 176.575 176.300 0.220 0.000 0.966 112 D CA 1.088 55.197 54.000 0.181 0.000 0.868 112 D CB -0.179 40.735 40.800 0.190 0.000 0.943 112 D HN 0.340 nan 8.370 nan 0.000 0.514 113 H N -2.140 116.942 119.070 0.019 0.000 2.851 113 H HA 0.551 5.107 4.556 0.000 0.000 0.372 113 H C -1.304 173.969 175.328 -0.092 0.000 1.158 113 H CA -0.813 55.266 56.048 0.051 0.000 1.159 113 H CB 1.207 30.944 29.762 -0.042 0.000 1.757 113 H HN -0.056 nan 8.280 nan 0.000 0.546 114 W N 0.376 121.700 121.300 0.040 0.000 3.107 114 W HA 0.585 5.245 4.660 0.000 0.000 0.331 114 W C 0.522 177.042 176.519 0.001 0.000 1.204 114 W CA -0.922 56.414 57.345 -0.014 0.000 1.184 114 W CB 1.350 30.738 29.460 -0.119 0.000 1.421 114 W HN 0.789 nan 8.180 nan 0.000 0.544 115 G N 0.785 109.755 108.800 0.283 0.000 2.563 115 G HA2 0.296 4.256 3.960 0.000 0.000 0.283 115 G HA3 0.296 4.256 3.960 0.000 0.000 0.283 115 G C 0.477 175.558 174.900 0.303 0.000 1.309 115 G CA -0.294 44.942 45.100 0.227 0.000 1.022 115 G HN 0.486 nan 8.290 nan 0.000 0.501 116 Q N -0.394 119.558 119.800 0.255 0.000 2.403 116 Q HA 0.284 4.624 4.340 0.000 0.000 0.203 116 Q C 0.737 176.949 176.000 0.353 0.000 0.932 116 Q CA 0.862 56.822 55.803 0.261 0.000 0.945 116 Q CB -0.171 28.664 28.738 0.161 0.000 1.045 116 Q HN 1.796 nan 8.270 nan 0.000 0.511 117 G N 0.263 109.281 108.800 0.363 0.000 2.719 117 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 117 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 117 G C -0.977 173.930 174.900 0.011 0.000 1.201 117 G CA -0.269 44.818 45.100 -0.021 0.000 0.768 117 G HN 0.184 nan 8.290 nan 0.000 0.629 118 T N 1.522 116.064 114.554 -0.020 0.000 2.890 118 T HA 0.499 4.849 4.350 0.000 0.000 0.295 118 T C 0.116 174.848 174.700 0.055 0.000 0.993 118 T CA -0.438 61.697 62.100 0.058 0.000 0.979 118 T CB 1.406 70.350 68.868 0.127 0.000 0.967 118 T HN 0.842 nan 8.240 nan 0.000 0.441 119 L N 5.222 126.461 121.223 0.026 0.000 2.295 119 L HA 0.508 4.848 4.340 0.000 0.000 0.288 119 L C -0.669 176.237 176.870 0.060 0.000 1.079 119 L CA -0.240 54.614 54.840 0.024 0.000 0.830 119 L CB 0.219 42.277 42.059 -0.002 0.000 1.200 119 L HN 0.382 nan 8.230 nan 0.000 0.438 120 V N 4.284 124.274 119.914 0.126 0.000 2.311 120 V HA 0.340 4.460 4.120 0.000 0.000 0.275 120 V C 0.126 176.274 176.094 0.091 0.000 1.022 120 V CA -0.354 62.007 62.300 0.101 0.000 0.830 120 V CB 1.368 33.248 31.823 0.095 0.000 1.012 120 V HN 0.741 nan 8.190 nan 0.000 0.452 121 T N 4.549 119.129 114.554 0.044 0.000 2.794 121 T HA 0.480 4.830 4.350 0.000 0.000 0.280 121 T C -0.153 174.561 174.700 0.022 0.000 0.987 121 T CA -0.428 61.691 62.100 0.031 0.000 0.993 121 T CB 1.728 70.606 68.868 0.017 0.000 0.939 121 T HN 0.257 nan 8.240 nan 0.000 0.449 122 V N 4.385 124.313 119.914 0.024 0.000 2.385 122 V HA 0.302 4.422 4.120 0.000 0.000 0.269 122 V C 0.957 177.056 176.094 0.009 0.000 1.043 122 V CA -0.607 61.702 62.300 0.015 0.000 0.906 122 V CB 0.602 32.436 31.823 0.019 0.000 0.995 122 V HN 1.126 nan 8.190 nan 0.000 0.467 140 Q N 7.969 127.803 119.800 0.057 0.000 2.296 140 Q HA 0.543 4.883 4.340 0.000 0.000 0.257 140 Q C -2.300 173.749 176.000 0.082 0.000 0.942 140 Q CA -1.556 54.281 55.803 0.057 0.000 0.939 140 Q CB 1.449 30.212 28.738 0.042 0.000 1.198 140 Q HN 0.414 nan 8.270 nan 0.000 0.429 141 P HA 0.216 nan 4.420 nan 0.000 0.278 141 P C 0.154 177.509 177.300 0.092 0.000 1.238 141 P CA -0.356 62.813 63.100 0.114 0.000 0.794 141 P CB 1.118 32.884 31.700 0.109 0.000 0.955 142 G N 0.840 109.701 108.800 0.102 0.000 2.744 142 G HA2 0.221 4.181 3.960 0.000 0.000 0.211 142 G HA3 0.221 4.181 3.960 0.000 0.000 0.211 142 G C 0.136 175.059 174.900 0.038 0.000 1.146 142 G CA 0.100 45.235 45.100 0.058 0.000 0.787 142 G HN 0.359 nan 8.290 nan 0.000 0.534 143 L N -0.039 121.215 121.223 0.053 0.000 2.371 143 L HA 0.474 4.814 4.340 0.000 0.000 0.262 143 L C -0.710 176.187 176.870 0.045 0.000 1.006 143 L CA -0.751 54.110 54.840 0.035 0.000 0.818 143 L CB 2.780 44.846 42.059 0.013 0.000 1.354 143 L HN -0.204 nan 8.230 nan 0.000 0.415 144 T N 1.557 116.134 114.554 0.039 0.000 2.767 144 T HA 0.558 4.908 4.350 0.000 0.000 0.284 144 T C -0.830 173.900 174.700 0.049 0.000 0.973 144 T CA -0.608 61.518 62.100 0.043 0.000 0.996 144 T CB 1.171 70.063 68.868 0.039 0.000 0.927 144 T HN 0.474 nan 8.240 nan 0.000 0.456 145 Q N 2.567 122.397 119.800 0.049 0.000 2.389 145 Q HA 0.488 4.828 4.340 0.000 0.000 0.277 145 Q C -2.840 173.190 176.000 0.050 0.000 1.082 145 Q CA -2.490 53.351 55.803 0.064 0.000 0.810 145 Q CB 1.626 30.406 28.738 0.069 0.000 1.374 145 Q HN 0.338 nan 8.270 nan 0.000 0.422 146 P HA 0.071 nan 4.420 nan 0.000 0.267 146 P C -2.267 175.050 177.300 0.029 0.000 1.205 146 P CA -1.070 62.052 63.100 0.037 0.000 0.765 146 P CB 0.728 32.450 31.700 0.035 0.000 0.828 147 P HA -0.024 nan 4.420 nan 0.000 0.217 147 P C 0.217 177.521 177.300 0.007 0.000 1.154 147 P CA 1.124 64.227 63.100 0.005 0.000 0.841 147 P CB 0.267 31.969 31.700 0.002 0.000 0.788 148 S N -0.110 115.595 115.700 0.009 0.000 2.448 148 S HA 0.424 4.894 4.470 0.000 0.000 0.320 148 S C -0.575 174.029 174.600 0.007 0.000 1.071 148 S CA -0.404 57.800 58.200 0.008 0.000 1.113 148 S CB 0.721 63.925 63.200 0.006 0.000 0.972 148 S HN -0.271 nan 8.310 nan 0.000 0.465 149 V N 3.728 123.645 119.914 0.006 0.000 2.419 149 V HA 0.448 4.568 4.120 0.000 0.000 0.287 149 V C -0.487 175.600 176.094 -0.011 0.000 1.017 149 V CA -0.593 61.703 62.300 -0.006 0.000 0.844 149 V CB 1.652 33.466 31.823 -0.014 0.000 1.011 149 V HN 0.786 nan 8.190 nan 0.000 0.429 150 S N 5.267 120.960 115.700 -0.012 0.000 2.473 150 S HA 0.765 5.235 4.470 0.000 0.000 0.307 150 S C -0.600 173.988 174.600 -0.020 0.000 1.094 150 S CA -0.935 57.258 58.200 -0.011 0.000 1.070 150 S CB 1.863 65.060 63.200 -0.004 0.000 1.019 150 S HN 0.552 nan 8.310 nan 0.000 0.480 151 K N 0.997 121.382 120.400 -0.025 0.000 2.482 151 K HA 0.543 4.863 4.320 0.000 0.000 0.257 151 K C 0.244 176.829 176.600 -0.025 0.000 0.969 151 K CA -0.680 55.589 56.287 -0.031 0.000 0.842 151 K CB 1.937 34.408 32.500 -0.047 0.000 1.359 151 K HN 0.767 nan 8.250 nan 0.000 0.441 152 G N 0.889 109.674 108.800 -0.025 0.000 2.636 152 G HA2 0.269 4.229 3.960 0.000 0.000 0.246 152 G HA3 0.269 4.229 3.960 0.000 0.000 0.246 152 G C 0.024 174.910 174.900 -0.023 0.000 1.216 152 G CA -0.565 44.523 45.100 -0.020 0.000 0.854 152 G HN 0.444 nan 8.290 nan 0.000 0.572 153 L N 0.288 121.501 121.223 -0.017 0.000 2.543 153 L HA 0.045 4.385 4.340 0.000 0.000 0.285 153 L C 1.235 178.089 176.870 -0.026 0.000 1.236 153 L CA 0.536 55.365 54.840 -0.018 0.000 0.871 153 L CB 0.333 42.385 42.059 -0.011 0.000 1.121 153 L HN 0.841 nan 8.230 nan 0.000 0.501 154 R N 0.704 121.185 120.500 -0.032 0.000 3.531 154 R HA -0.186 4.154 4.340 0.000 0.000 0.280 154 R C -0.308 175.964 176.300 -0.047 0.000 1.130 154 R CA 0.326 56.403 56.100 -0.039 0.000 0.757 154 R CB -1.469 28.813 30.300 -0.030 0.000 1.218 154 R HN 0.578 nan 8.270 nan 0.000 0.454 155 Q N -0.436 119.332 119.800 -0.055 0.000 2.633 155 Q HA 0.495 4.835 4.340 0.000 0.000 0.208 155 Q C -0.024 175.926 176.000 -0.083 0.000 1.010 155 Q CA -0.422 55.345 55.803 -0.060 0.000 0.982 155 Q CB 1.433 30.140 28.738 -0.052 0.000 1.334 155 Q HN 0.093 nan 8.270 nan 0.000 0.508 156 T N 0.848 115.351 114.554 -0.085 0.000 2.930 156 T HA 0.589 4.939 4.350 0.000 0.000 0.313 156 T C -1.066 173.568 174.700 -0.111 0.000 1.019 156 T CA -0.500 61.535 62.100 -0.108 0.000 1.004 156 T CB 0.923 69.734 68.868 -0.096 0.000 0.987 156 T HN 0.535 nan 8.240 nan 0.000 0.456 157 A N 3.030 125.766 122.820 -0.140 0.000 2.258 157 A HA 0.662 4.982 4.320 0.000 0.000 0.316 157 A C 0.640 178.119 177.584 -0.175 0.000 1.279 157 A CA -0.827 51.126 52.037 -0.140 0.000 0.876 157 A CB 0.166 19.080 19.000 -0.144 0.000 1.170 157 A HN 0.734 nan 8.150 nan 0.000 0.520 158 T N 1.572 116.041 114.554 -0.142 0.000 2.832 158 T HA 0.543 4.893 4.350 0.000 0.000 0.313 158 T C -0.472 174.144 174.700 -0.139 0.000 1.035 158 T CA -0.484 61.522 62.100 -0.156 0.000 0.950 158 T CB -0.276 68.527 68.868 -0.109 0.000 0.984 158 T HN 0.214 nan 8.240 nan 0.000 0.486 159 L N 4.860 125.958 121.223 -0.209 0.000 2.281 159 L HA 0.436 4.776 4.340 0.000 0.000 0.285 159 L C 1.272 178.142 176.870 0.000 0.000 1.074 159 L CA -0.030 54.741 54.840 -0.116 0.000 0.817 159 L CB 1.049 43.011 42.059 -0.161 0.000 1.168 159 L HN 0.920 nan 8.230 nan 0.000 0.434 160 T N -0.521 114.103 114.554 0.117 0.000 2.874 160 T HA 0.607 4.957 4.350 0.000 0.000 0.281 160 T C -0.174 174.724 174.700 0.330 0.000 0.994 160 T CA -0.755 61.463 62.100 0.197 0.000 1.015 160 T CB 1.638 70.573 68.868 0.112 0.000 1.028 160 T HN 0.709 nan 8.240 nan 0.000 0.523 161 c N 1.645 120.427 118.600 0.304 0.000 2.811 161 c HA 0.767 5.337 4.570 0.000 0.000 0.352 161 c C -0.680 173.487 174.090 0.128 0.000 1.098 161 c CA -0.087 56.360 56.329 0.197 0.000 1.295 161 c CB 0.573 43.171 42.510 0.148 0.000 1.758 161 c HN 1.169 nan 8.230 nan 0.000 0.488 162 T N 3.585 118.186 114.554 0.078 0.000 2.900 162 T HA 0.925 5.275 4.350 0.000 0.000 0.303 162 T C 0.082 174.807 174.700 0.042 0.000 1.142 162 T CA 0.302 62.440 62.100 0.062 0.000 1.007 162 T CB 1.841 70.744 68.868 0.059 0.000 1.156 162 T HN 1.436 nan 8.240 nan 0.000 0.490 163 G N 1.718 110.540 108.800 0.037 0.000 2.677 163 G HA2 0.528 4.488 3.960 0.000 0.000 0.283 163 G HA3 0.528 4.488 3.960 0.000 0.000 0.283 163 G C -1.081 173.835 174.900 0.027 0.000 1.221 163 G CA -0.725 44.391 45.100 0.027 0.000 0.851 163 G HN 0.802 nan 8.290 nan 0.000 0.504 164 N N -1.042 117.672 118.700 0.022 0.000 2.495 164 N HA 0.414 5.154 4.740 0.000 0.000 0.294 164 N C 1.434 176.959 175.510 0.025 0.000 1.276 164 N CA 0.448 53.512 53.050 0.022 0.000 0.973 164 N CB 0.879 39.377 38.487 0.019 0.000 1.143 164 N HN 0.469 nan 8.380 nan 0.000 0.589 165 S N -1.079 114.636 115.700 0.025 0.000 2.382 165 S HA -0.100 4.370 4.470 0.000 0.000 0.228 165 S C 0.949 175.568 174.600 0.032 0.000 1.027 165 S CA 0.911 59.127 58.200 0.027 0.000 0.991 165 S CB -0.771 62.444 63.200 0.025 0.000 0.823 165 S HN 0.532 nan 8.310 nan 0.000 0.469 166 N N 2.052 120.771 118.700 0.031 0.000 2.494 166 N HA 0.003 4.743 4.740 0.000 0.000 0.182 166 N C 0.971 176.512 175.510 0.052 0.000 1.076 166 N CA 1.232 54.307 53.050 0.041 0.000 0.908 166 N CB -0.340 38.166 38.487 0.031 0.000 0.967 166 N HN 0.828 nan 8.380 nan 0.000 0.449 167 N N -1.137 117.585 118.700 0.036 0.000 3.326 167 N HA 0.029 4.769 4.740 0.000 0.000 0.234 167 N C 1.222 176.754 175.510 0.035 0.000 1.050 167 N CA 0.091 53.161 53.050 0.034 0.000 1.141 167 N CB -0.164 38.318 38.487 -0.008 0.000 1.551 167 N HN -0.183 nan 8.380 nan 0.000 0.630 168 V N 0.780 120.709 119.914 0.026 0.000 2.591 168 V HA 0.146 4.267 4.120 0.000 0.000 0.249 168 V C 2.388 178.507 176.094 0.041 0.000 1.053 168 V CA 1.769 64.089 62.300 0.033 0.000 1.068 168 V CB -1.189 30.656 31.823 0.036 0.000 0.689 168 V HN 0.579 nan 8.190 nan 0.000 0.462 169 G N 0.412 109.234 108.800 0.037 0.000 2.476 169 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 169 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 169 G C 1.408 176.329 174.900 0.035 0.000 1.164 169 G CA 1.387 46.508 45.100 0.036 0.000 0.768 169 G HN 0.600 nan 8.290 nan 0.000 0.560 170 N N -0.702 118.020 118.700 0.037 0.000 2.349 170 N HA 0.003 4.743 4.740 0.000 0.000 0.180 170 N C 2.204 177.732 175.510 0.029 0.000 1.024 170 N CA 0.641 53.711 53.050 0.033 0.000 0.869 170 N CB 0.126 38.636 38.487 0.037 0.000 1.022 170 N HN 0.202 nan 8.380 nan 0.000 0.433 171 Q N -0.138 119.684 119.800 0.036 0.000 2.378 171 Q HA 0.271 4.611 4.340 0.000 0.000 0.216 171 Q C 0.699 176.717 176.000 0.031 0.000 0.892 171 Q CA 0.289 56.107 55.803 0.025 0.000 0.931 171 Q CB 1.239 29.997 28.738 0.032 0.000 1.086 171 Q HN 0.391 nan 8.270 nan 0.000 0.528 172 G N 0.492 109.317 108.800 0.042 0.000 2.481 172 G HA2 0.095 4.055 3.960 0.000 0.000 0.230 172 G HA3 0.095 4.055 3.960 0.000 0.000 0.230 172 G C -0.919 174.012 174.900 0.051 0.000 1.210 172 G CA -0.434 44.701 45.100 0.059 0.000 0.936 172 G HN 0.794 nan 8.290 nan 0.000 0.583 173 A N -1.423 121.442 122.820 0.075 0.000 2.547 173 A HA 0.931 5.252 4.320 0.000 0.000 0.298 173 A C -0.115 177.524 177.584 0.092 0.000 1.062 173 A CA 0.753 52.810 52.037 0.034 0.000 0.748 173 A CB 0.696 19.696 19.000 -0.000 0.000 1.288 173 A HN 2.578 nan 8.150 nan 0.000 0.396 174 A N 1.106 123.945 122.820 0.030 0.000 2.293 174 A HA 0.751 5.071 4.320 0.000 0.000 0.302 174 A C -0.924 176.684 177.584 0.040 0.000 1.119 174 A CA -0.228 51.873 52.037 0.107 0.000 0.823 174 A CB 0.324 19.377 19.000 0.089 0.000 1.097 174 A HN 0.953 nan 8.150 nan 0.000 0.491 175 W N 0.526 121.896 121.300 0.116 0.000 2.689 175 W HA 0.655 5.315 4.660 0.000 0.000 0.340 175 W C -0.708 175.891 176.519 0.134 0.000 1.060 175 W CA -0.235 57.201 57.345 0.151 0.000 1.218 175 W CB 1.813 31.356 29.460 0.139 0.000 1.410 175 W HN 0.445 nan 8.180 nan 0.000 0.528 176 L N 2.632 124.086 121.223 0.384 0.000 2.438 176 L HA 0.355 4.695 4.340 0.000 0.000 0.270 176 L C -0.090 176.826 176.870 0.075 0.000 0.972 176 L CA -0.969 53.980 54.840 0.182 0.000 0.831 176 L CB 1.968 44.097 42.059 0.118 0.000 1.273 176 L HN 0.392 nan 8.230 nan 0.000 0.405 177 Q N 2.816 122.520 119.800 -0.161 0.000 2.260 177 Q HA 0.469 4.809 4.340 0.000 0.000 0.238 177 Q C -1.149 174.572 176.000 -0.465 0.000 0.948 177 Q CA -0.346 55.128 55.803 -0.549 0.000 0.895 177 Q CB 1.859 30.326 28.738 -0.452 0.000 1.218 177 Q HN 0.622 nan 8.270 nan 0.000 0.470 178 Q N 1.242 120.692 119.800 -0.583 0.000 2.313 178 Q HA 0.257 4.597 4.340 0.000 0.000 0.260 178 Q C -1.900 173.826 176.000 -0.458 0.000 0.972 178 Q CA -0.442 55.122 55.803 -0.397 0.000 0.886 178 Q CB 1.285 29.885 28.738 -0.231 0.000 1.373 178 Q HN 0.790 nan 8.270 nan 0.000 0.416 179 H N 0.517 119.522 119.070 -0.109 0.000 2.544 179 H HA 0.250 4.806 4.556 0.000 0.000 0.342 179 H C -0.436 174.820 175.328 -0.119 0.000 1.185 179 H CA -0.669 55.335 56.048 -0.073 0.000 1.264 179 H CB 1.108 30.877 29.762 0.011 0.000 1.607 179 H HN 0.457 nan 8.280 nan 0.000 0.550 180 Q N 1.109 120.912 119.800 0.005 0.000 2.315 180 Q HA 0.046 4.386 4.340 0.000 0.000 0.289 180 Q C 0.806 176.671 176.000 -0.225 0.000 1.044 180 Q CA 1.262 57.018 55.803 -0.077 0.000 0.920 180 Q CB 0.439 29.144 28.738 -0.055 0.000 1.214 180 Q HN 1.039 nan 8.270 nan 0.000 0.392 181 G N 3.769 112.449 108.800 -0.200 0.000 2.420 181 G HA2 -0.204 3.756 3.960 0.000 0.000 0.221 181 G HA3 -0.204 3.756 3.960 0.000 0.000 0.221 181 G C -0.058 174.700 174.900 -0.237 0.000 1.117 181 G CA 0.283 45.216 45.100 -0.279 0.000 0.657 181 G HN 0.788 nan 8.290 nan 0.000 0.512 182 H N 2.523 121.595 119.070 0.003 0.000 2.483 182 H HA 0.544 5.100 4.556 0.000 0.000 0.338 182 H C -2.044 173.201 175.328 -0.139 0.000 1.152 182 H CA -1.385 54.642 56.048 -0.035 0.000 1.264 182 H CB 1.191 30.929 29.762 -0.039 0.000 1.510 182 H HN 0.307 nan 8.280 nan 0.000 0.530 183 P HA 0.134 nan 4.420 nan 0.000 0.273 183 P C -2.586 174.337 177.300 -0.628 0.000 1.250 183 P CA -1.455 61.305 63.100 -0.566 0.000 0.793 183 P CB -0.346 31.072 31.700 -0.470 0.000 1.011 184 P HA 0.314 nan 4.420 nan 0.000 0.279 184 P C -0.483 176.285 177.300 -0.888 0.000 1.239 184 P CA -0.095 62.386 63.100 -1.033 0.000 0.789 184 P CB 0.544 31.385 31.700 -1.432 0.000 0.933 185 K N 2.511 122.638 120.400 -0.454 0.000 2.182 185 K HA 0.438 4.758 4.320 0.000 0.000 0.262 185 K C -0.686 175.838 176.600 -0.128 0.000 0.957 185 K CA -1.004 55.138 56.287 -0.242 0.000 0.842 185 K CB 0.838 33.224 32.500 -0.189 0.000 1.099 185 K HN 0.277 nan 8.250 nan 0.000 0.438 186 L N 4.894 126.099 121.223 -0.030 0.000 2.397 186 L HA 0.190 4.530 4.340 0.000 0.000 0.271 186 L C 0.000 176.817 176.870 -0.089 0.000 1.148 186 L CA 0.556 55.399 54.840 0.005 0.000 0.825 186 L CB 0.685 42.748 42.059 0.007 0.000 1.117 186 L HN 0.831 nan 8.230 nan 0.000 0.456 187 L N 2.225 123.423 121.223 -0.041 0.000 2.803 187 L HA 0.333 4.673 4.340 0.000 0.000 0.246 187 L C 0.026 176.868 176.870 -0.048 0.000 1.100 187 L CA 0.277 55.055 54.840 -0.103 0.000 0.919 187 L CB 0.411 42.422 42.059 -0.080 0.000 1.285 187 L HN 0.741 nan 8.230 nan 0.000 0.522 188 S N -1.644 114.064 115.700 0.014 0.000 2.535 188 S HA 0.516 4.986 4.470 0.000 0.000 0.272 188 S C -0.976 173.620 174.600 -0.005 0.000 1.149 188 S CA -0.732 57.482 58.200 0.023 0.000 0.888 188 S CB 1.065 64.359 63.200 0.156 0.000 1.110 188 S HN 0.024 nan 8.310 nan 0.000 0.463 189 Y N 2.306 122.664 120.300 0.096 0.000 2.279 189 Y HA 0.350 4.900 4.550 0.000 0.000 0.350 189 Y C 2.276 178.223 175.900 0.078 0.000 1.288 189 Y CA 0.133 58.274 58.100 0.069 0.000 1.547 189 Y CB 0.476 38.962 38.460 0.043 0.000 1.381 189 Y HN 0.911 nan 8.280 nan 0.000 0.630 190 R N 0.782 121.418 120.500 0.226 0.000 2.237 190 R HA -0.127 4.213 4.340 0.000 0.000 0.219 190 R C 0.427 176.802 176.300 0.124 0.000 1.080 190 R CA 1.612 57.793 56.100 0.135 0.000 0.995 190 R CB -0.433 29.907 30.300 0.066 0.000 0.875 190 R HN 0.758 nan 8.270 nan 0.000 0.462 191 N N 0.873 119.651 118.700 0.130 0.000 2.314 191 N HA -0.065 4.675 4.740 0.000 0.000 0.200 191 N C -0.706 174.871 175.510 0.112 0.000 1.135 191 N CA 0.113 53.219 53.050 0.094 0.000 0.835 191 N CB -0.304 38.214 38.487 0.051 0.000 0.989 191 N HN 0.275 nan 8.380 nan 0.000 0.478 192 N N 0.071 118.864 118.700 0.154 0.000 2.861 192 N HA -0.131 4.609 4.740 0.000 0.000 0.247 192 N C -1.594 174.004 175.510 0.147 0.000 1.117 192 N CA 0.710 53.846 53.050 0.145 0.000 0.703 192 N CB -1.487 37.063 38.487 0.105 0.000 1.052 192 N HN 0.422 nan 8.380 nan 0.000 0.555 193 D N 0.831 121.360 120.400 0.215 0.000 2.217 193 D HA 0.230 4.870 4.640 0.000 0.000 0.243 193 D C 0.736 177.203 176.300 0.279 0.000 1.054 193 D CA -0.439 53.708 54.000 0.244 0.000 0.838 193 D CB 1.128 42.085 40.800 0.262 0.000 1.162 193 D HN 0.228 nan 8.370 nan 0.000 0.472 194 R N 2.391 122.998 120.500 0.178 0.000 2.390 194 R HA 0.488 4.828 4.340 0.000 0.000 0.291 194 R C -2.304 174.074 176.300 0.129 0.000 1.070 194 R CA -1.074 55.087 56.100 0.103 0.000 1.014 194 R CB 0.456 30.809 30.300 0.089 0.000 1.007 194 R HN 0.113 nan 8.270 nan 0.000 0.466 195 P HA 0.022 nan 4.420 nan 0.000 0.296 195 P C 0.364 177.705 177.300 0.068 0.000 1.295 195 P CA -0.554 62.573 63.100 0.045 0.000 0.754 195 P CB 0.390 32.000 31.700 -0.151 0.000 1.311 196 S N -0.721 115.020 115.700 0.068 0.000 2.404 196 S HA -0.108 4.362 4.470 0.000 0.000 0.216 196 S C 1.966 176.582 174.600 0.027 0.000 1.039 196 S CA 1.906 60.138 58.200 0.054 0.000 1.062 196 S CB -1.498 61.735 63.200 0.054 0.000 1.046 196 S HN 0.617 nan 8.310 nan 0.000 0.415 197 G N 1.047 109.848 108.800 0.001 0.000 2.985 197 G HA2 0.198 4.158 3.960 0.000 0.000 0.209 197 G HA3 0.198 4.158 3.960 0.000 0.000 0.209 197 G C 0.387 175.280 174.900 -0.011 0.000 1.165 197 G CA -0.297 44.801 45.100 -0.004 0.000 0.776 197 G HN 0.418 nan 8.290 nan 0.000 0.541 198 I N 2.430 122.981 120.570 -0.033 0.000 2.587 198 I HA 0.053 4.223 4.170 0.000 0.000 0.284 198 I C 1.309 177.461 176.117 0.058 0.000 1.134 198 I CA -0.548 60.715 61.300 -0.062 0.000 1.410 198 I CB 0.275 38.186 38.000 -0.148 0.000 1.392 198 I HN 0.120 nan 8.210 nan 0.000 0.545 199 S N 5.755 121.548 115.700 0.155 0.000 2.569 199 S HA 0.001 4.471 4.470 0.000 0.000 0.274 199 S C 0.676 175.437 174.600 0.267 0.000 1.353 199 S CA -0.168 58.162 58.200 0.217 0.000 1.023 199 S CB 0.521 63.869 63.200 0.247 0.000 0.876 199 S HN 0.541 nan 8.310 nan 0.000 0.540 200 E N 0.793 121.083 120.200 0.150 0.000 2.359 200 E HA 0.133 4.483 4.350 0.000 0.000 0.187 200 E C 0.726 177.371 176.600 0.075 0.000 1.081 200 E CA -0.051 56.415 56.400 0.110 0.000 0.929 200 E CB -0.174 29.565 29.700 0.064 0.000 1.086 200 E HN 0.752 nan 8.360 nan 0.000 0.462 201 R N -0.417 120.120 120.500 0.062 0.000 2.690 201 R HA 0.292 4.632 4.340 0.000 0.000 0.419 201 R C -0.743 175.397 176.300 -0.266 0.000 1.090 201 R CA -0.383 55.655 56.100 -0.104 0.000 1.064 201 R CB -0.277 29.919 30.300 -0.174 0.000 1.391 201 R HN -0.086 nan 8.270 nan 0.000 0.586 202 F N 1.338 121.265 119.950 -0.038 0.000 2.371 202 F HA 0.285 4.812 4.527 0.000 0.000 0.343 202 F C 0.453 176.207 175.800 -0.077 0.000 1.150 202 F CA -0.907 57.053 58.000 -0.067 0.000 1.220 202 F CB 1.691 40.668 39.000 -0.038 0.000 1.475 202 F HN 0.078 nan 8.300 nan 0.000 0.521 203 S N 2.590 118.292 115.700 0.003 0.000 2.465 203 S HA 0.527 4.997 4.470 0.000 0.000 0.307 203 S C 0.484 175.058 174.600 -0.044 0.000 1.187 203 S CA -0.646 57.546 58.200 -0.013 0.000 1.141 203 S CB -0.396 62.776 63.200 -0.045 0.000 1.108 203 S HN 0.540 nan 8.310 nan 0.000 0.525 204 A N 4.384 127.200 122.820 -0.006 0.000 2.407 204 A HA 0.622 4.942 4.320 0.000 0.000 0.248 204 A C 0.532 178.119 177.584 0.006 0.000 1.082 204 A CA -0.255 51.770 52.037 -0.019 0.000 0.785 204 A CB 0.526 19.566 19.000 0.065 0.000 1.020 204 A HN 0.980 nan 8.150 nan 0.000 0.489 205 S N 0.639 116.349 115.700 0.017 0.000 2.615 205 S HA 0.795 5.265 4.470 0.000 0.000 0.269 205 S C -0.900 173.749 174.600 0.082 0.000 1.161 205 S CA -0.766 57.456 58.200 0.037 0.000 0.817 205 S CB 1.407 64.609 63.200 0.004 0.000 1.131 205 S HN 1.115 nan 8.310 nan 0.000 0.467 206 R N 0.493 121.037 120.500 0.073 0.000 2.664 206 R HA 0.539 4.879 4.340 0.000 0.000 0.260 206 R C -2.160 174.177 176.300 0.062 0.000 1.062 206 R CA -0.278 55.875 56.100 0.088 0.000 0.902 206 R CB 1.623 31.984 30.300 0.101 0.000 1.258 206 R HN 0.642 nan 8.270 nan 0.000 0.465 207 S N 1.886 117.622 115.700 0.060 0.000 2.387 207 S HA 0.511 4.981 4.470 0.000 0.000 0.211 207 S C -0.018 174.608 174.600 0.043 0.000 1.055 207 S CA 0.588 58.815 58.200 0.045 0.000 1.133 207 S CB 0.491 63.712 63.200 0.036 0.000 1.235 207 S HN 1.212 nan 8.310 nan 0.000 0.425 208 G N 4.838 113.662 108.800 0.040 0.000 2.552 208 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 208 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 208 G C 0.044 174.969 174.900 0.042 0.000 1.174 208 G CA 0.284 45.406 45.100 0.037 0.000 0.955 208 G HN 0.674 nan 8.290 nan 0.000 0.546 209 N N 1.411 120.136 118.700 0.041 0.000 2.322 209 N HA 0.425 5.165 4.740 0.000 0.000 0.216 209 N C 0.257 175.799 175.510 0.053 0.000 1.144 209 N CA 1.113 54.189 53.050 0.043 0.000 0.830 209 N CB 0.965 39.474 38.487 0.035 0.000 1.034 209 N HN 0.697 nan 8.380 nan 0.000 0.484 210 T N -0.865 113.728 114.554 0.065 0.000 2.906 210 T HA 0.803 5.154 4.350 0.000 0.000 0.295 210 T C -1.721 173.049 174.700 0.116 0.000 1.075 210 T CA -0.854 61.297 62.100 0.085 0.000 1.005 210 T CB 1.377 70.290 68.868 0.075 0.000 1.136 210 T HN -0.012 nan 8.240 nan 0.000 0.498 211 A N 2.368 125.292 122.820 0.173 0.000 2.414 211 A HA 0.692 5.012 4.320 0.000 0.000 0.286 211 A C -0.529 177.255 177.584 0.334 0.000 1.073 211 A CA -0.601 51.593 52.037 0.263 0.000 0.727 211 A CB 1.466 20.663 19.000 0.328 0.000 1.215 211 A HN 0.686 nan 8.150 nan 0.000 0.430 212 S N 2.225 118.035 115.700 0.182 0.000 2.451 212 S HA 0.646 5.117 4.470 0.000 0.000 0.301 212 S C -0.700 173.782 174.600 -0.197 0.000 1.116 212 S CA -0.540 57.676 58.200 0.027 0.000 1.093 212 S CB 1.316 64.513 63.200 -0.006 0.000 1.017 212 S HN 0.717 nan 8.310 nan 0.000 0.482 213 L N 4.200 125.108 121.223 -0.525 0.000 2.353 213 L HA 0.472 4.812 4.340 0.000 0.000 0.270 213 L C -0.956 175.616 176.870 -0.496 0.000 1.003 213 L CA -0.164 54.199 54.840 -0.795 0.000 0.862 213 L CB 0.765 41.670 42.059 -1.924 0.000 1.221 213 L HN 0.584 nan 8.230 nan 0.000 0.430 214 T N 6.131 120.504 114.554 -0.302 0.000 2.795 214 T HA 0.564 4.914 4.350 0.000 0.000 0.282 214 T C 0.278 174.825 174.700 -0.255 0.000 0.980 214 T CA -0.218 61.739 62.100 -0.238 0.000 1.012 214 T CB 1.486 70.257 68.868 -0.162 0.000 0.936 214 T HN 0.418 nan 8.240 nan 0.000 0.457 215 I N 2.780 123.171 120.570 -0.299 0.000 2.412 215 I HA 0.361 4.531 4.170 0.000 0.000 0.296 215 I C 0.095 176.035 176.117 -0.295 0.000 0.987 215 I CA -0.721 60.335 61.300 -0.408 0.000 1.180 215 I CB 1.756 39.492 38.000 -0.438 0.000 1.340 215 I HN 0.527 nan 8.210 nan 0.000 0.455 216 T N 3.629 118.004 114.554 -0.299 0.000 2.864 216 T HA 0.585 4.935 4.350 0.000 0.000 0.310 216 T C 0.024 174.619 174.700 -0.176 0.000 1.040 216 T CA -0.708 61.276 62.100 -0.194 0.000 0.977 216 T CB 1.168 69.947 68.868 -0.148 0.000 0.976 216 T HN 1.088 nan 8.240 nan 0.000 0.459 217 G N 3.338 112.054 108.800 -0.140 0.000 2.860 217 G HA2 -0.109 3.851 3.960 0.000 0.000 0.547 217 G HA3 -0.109 3.851 3.960 0.000 0.000 0.547 217 G C -0.684 174.149 174.900 -0.112 0.000 1.103 217 G CA -1.044 43.991 45.100 -0.108 0.000 1.126 217 G HN 0.724 nan 8.290 nan 0.000 0.490 218 L N 1.973 123.145 121.223 -0.086 0.000 2.379 218 L HA 0.875 5.215 4.340 0.000 0.000 0.269 218 L C 0.737 177.590 176.870 -0.030 0.000 1.084 218 L CA -0.663 54.138 54.840 -0.065 0.000 0.802 218 L CB 1.726 43.750 42.059 -0.059 0.000 1.175 218 L HN 0.878 nan 8.230 nan 0.000 0.448 219 Q N 0.634 120.433 119.800 -0.003 0.000 2.756 219 Q HA 0.318 4.658 4.340 0.000 0.000 0.295 219 Q C -2.694 173.330 176.000 0.040 0.000 0.903 219 Q CA -1.557 54.255 55.803 0.014 0.000 0.768 219 Q CB 1.486 30.229 28.738 0.010 0.000 1.472 219 Q HN 0.101 nan 8.270 nan 0.000 0.416 220 P HA -0.217 nan 4.420 nan 0.000 0.217 220 P C 0.480 177.827 177.300 0.079 0.000 1.148 220 P CA 1.786 64.915 63.100 0.049 0.000 0.834 220 P CB 0.246 31.965 31.700 0.030 0.000 0.783 221 E N -0.436 119.814 120.200 0.084 0.000 2.031 221 E HA -0.177 4.173 4.350 0.000 0.000 0.193 221 E C 1.825 178.586 176.600 0.268 0.000 0.994 221 E CA 1.217 57.690 56.400 0.121 0.000 0.800 221 E CB -1.039 28.723 29.700 0.103 0.000 0.752 221 E HN 0.327 nan 8.360 nan 0.000 0.447 222 D N 1.094 121.634 120.400 0.233 0.000 2.154 222 D HA -0.189 4.451 4.640 0.000 0.000 0.190 222 D C 0.435 176.912 176.300 0.296 0.000 1.003 222 D CA 1.153 55.326 54.000 0.289 0.000 0.849 222 D CB -0.533 40.372 40.800 0.174 0.000 0.942 222 D HN 0.477 nan 8.370 nan 0.000 0.446 223 E N 1.205 121.530 120.200 0.209 0.000 2.585 223 E HA 0.237 4.587 4.350 0.000 0.000 0.252 223 E C -0.382 176.313 176.600 0.157 0.000 0.981 223 E CA -0.129 56.374 56.400 0.173 0.000 0.943 223 E CB 0.562 30.329 29.700 0.112 0.000 0.923 223 E HN 0.198 nan 8.360 nan 0.000 0.486 224 A N 3.716 126.598 122.820 0.104 0.000 2.361 224 A HA 0.228 4.548 4.320 0.000 0.000 0.297 224 A C -1.582 175.926 177.584 -0.127 0.000 1.036 224 A CA -0.853 51.109 52.037 -0.125 0.000 0.589 224 A CB 0.723 19.355 19.000 -0.613 0.000 1.418 224 A HN 0.658 nan 8.150 nan 0.000 0.539 225 D N 0.114 120.332 120.400 -0.303 0.000 2.304 225 D HA 0.571 5.211 4.640 0.000 0.000 0.250 225 D C -1.425 174.596 176.300 -0.465 0.000 1.107 225 D CA 1.107 54.946 54.000 -0.269 0.000 0.885 225 D CB 0.711 41.375 40.800 -0.227 0.000 1.192 225 D HN 0.344 nan 8.370 nan 0.000 0.436 226 Y N 1.281 121.474 120.300 -0.179 0.000 2.361 226 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 226 Y C -0.628 175.182 175.900 -0.150 0.000 0.965 226 Y CA -0.851 57.254 58.100 0.008 0.000 1.091 226 Y CB 1.333 39.925 38.460 0.220 0.000 1.182 226 Y HN 0.240 nan 8.280 nan 0.000 0.450 227 Y N 1.983 122.369 120.300 0.143 0.000 2.409 227 Y HA 0.539 5.089 4.550 0.000 0.000 0.343 227 Y C 0.226 175.949 175.900 -0.295 0.000 0.973 227 Y CA -1.305 56.783 58.100 -0.020 0.000 1.064 227 Y CB 1.317 39.785 38.460 0.013 0.000 1.207 227 Y HN 0.734 nan 8.280 nan 0.000 0.452 228 c N 0.880 119.167 118.600 -0.521 0.000 2.382 228 c HA 0.954 5.524 4.570 0.000 0.000 0.363 228 c C 0.086 174.025 174.090 -0.252 0.000 1.213 228 c CA -0.571 55.222 56.329 -0.895 0.000 2.363 228 c CB 0.467 42.240 42.510 -1.227 0.000 2.397 228 c HN 0.937 nan 8.230 nan 0.000 0.573 229 S N 0.719 116.285 115.700 -0.223 0.000 2.565 229 S HA 0.844 5.314 4.470 0.000 0.000 0.269 229 S C -0.836 173.685 174.600 -0.132 0.000 1.153 229 S CA -0.042 58.079 58.200 -0.132 0.000 0.835 229 S CB 1.648 64.833 63.200 -0.026 0.000 1.122 229 S HN 1.628 nan 8.310 nan 0.000 0.462 230 T N 0.157 114.611 114.554 -0.167 0.000 2.658 230 T HA 0.490 4.840 4.350 0.000 0.000 0.306 230 T C -2.326 172.322 174.700 -0.087 0.000 1.544 230 T CA -0.584 61.461 62.100 -0.091 0.000 0.991 230 T CB 0.821 69.665 68.868 -0.041 0.000 1.774 230 T HN 0.860 nan 8.240 nan 0.000 0.479 231 W N 2.553 123.730 121.300 -0.204 0.000 2.529 231 W HA 0.536 5.196 4.660 0.000 0.000 0.321 231 W C -1.305 175.141 176.519 -0.123 0.000 1.047 231 W CA -0.402 56.819 57.345 -0.206 0.000 1.216 231 W CB 1.511 30.843 29.460 -0.213 0.000 1.357 231 W HN 0.636 nan 8.180 nan 0.000 0.489 232 D N 3.024 123.179 120.400 -0.408 0.000 2.412 232 D HA 0.082 4.722 4.640 0.000 0.000 0.224 232 D C 1.347 177.522 176.300 -0.209 0.000 1.093 232 D CA 0.078 53.948 54.000 -0.216 0.000 0.850 232 D CB 1.399 42.076 40.800 -0.206 0.000 1.046 232 D HN 0.361 nan 8.370 nan 0.000 0.507 233 S N 1.655 117.436 115.700 0.135 0.000 2.474 233 S HA -0.143 4.327 4.470 0.000 0.000 0.235 233 S C 1.717 176.390 174.600 0.122 0.000 0.997 233 S CA 0.835 59.196 58.200 0.269 0.000 0.949 233 S CB 0.162 63.503 63.200 0.235 0.000 0.766 233 S HN 0.280 nan 8.310 nan 0.000 0.517 234 S N 0.463 116.186 115.700 0.038 0.000 2.483 234 S HA 0.328 4.798 4.470 0.000 0.000 0.221 234 S C 1.562 176.159 174.600 -0.007 0.000 1.030 234 S CA -0.130 58.084 58.200 0.023 0.000 0.925 234 S CB -0.357 62.855 63.200 0.019 0.000 0.795 234 S HN 0.548 nan 8.310 nan 0.000 0.511 235 L N 0.765 121.953 121.223 -0.058 0.000 2.313 235 L HA 0.171 4.511 4.340 0.000 0.000 0.214 235 L C 1.605 178.415 176.870 -0.101 0.000 1.119 235 L CA 0.837 55.633 54.840 -0.074 0.000 0.809 235 L CB -0.199 41.801 42.059 -0.099 0.000 0.933 235 L HN 0.445 nan 8.230 nan 0.000 0.449 236 S N -1.562 114.036 115.700 -0.169 0.000 3.228 236 S HA -0.172 4.298 4.470 0.000 0.000 0.282 236 S C 0.147 174.362 174.600 -0.642 0.000 1.286 236 S CA 0.487 58.595 58.200 -0.153 0.000 1.066 236 S CB -1.060 62.184 63.200 0.074 0.000 1.277 236 S HN 0.583 nan 8.310 nan 0.000 0.661 237 A N -0.126 122.174 122.820 -0.867 0.000 2.486 237 A HA 0.852 5.172 4.320 0.000 0.000 0.289 237 A C 0.081 177.044 177.584 -1.035 0.000 1.176 237 A CA -0.095 51.498 52.037 -0.740 0.000 0.757 237 A CB 1.326 20.337 19.000 0.018 0.000 1.337 237 A HN 0.834 nan 8.150 nan 0.000 0.423 238 V N -0.254 119.206 119.914 -0.757 0.000 3.051 238 V HA 0.436 4.556 4.120 0.000 0.000 0.306 238 V C 0.114 175.990 176.094 -0.363 0.000 1.083 238 V CA -0.083 61.837 62.300 -0.632 0.000 1.104 238 V CB 1.128 32.441 31.823 -0.850 0.000 1.027 238 V HN 0.627 nan 8.190 nan 0.000 0.483 239 V N 2.111 121.754 119.914 -0.451 0.000 3.040 239 V HA 0.641 4.761 4.120 0.000 0.000 0.312 239 V C -0.874 174.857 176.094 -0.604 0.000 1.115 239 V CA -0.540 61.559 62.300 -0.335 0.000 0.998 239 V CB 2.084 33.804 31.823 -0.172 0.000 1.042 239 V HN 0.687 nan 8.190 nan 0.000 0.433 240 F N 0.067 120.055 119.950 0.062 0.000 2.631 240 F HA 0.813 5.340 4.527 0.000 0.000 0.328 240 F C 0.853 176.689 175.800 0.060 0.000 1.067 240 F CA -0.561 57.481 58.000 0.070 0.000 0.969 240 F CB 1.837 40.897 39.000 0.099 0.000 1.332 240 F HN 0.633 nan 8.300 nan 0.000 0.490 241 G N -0.331 108.640 108.800 0.285 0.000 2.535 241 G HA2 0.439 4.399 3.960 0.000 0.000 0.303 241 G HA3 0.439 4.399 3.960 0.000 0.000 0.303 241 G C 0.663 175.695 174.900 0.220 0.000 1.237 241 G CA -0.194 45.004 45.100 0.165 0.000 0.986 241 G HN 0.866 nan 8.290 nan 0.000 0.494 242 G N -0.885 107.984 108.800 0.115 0.000 2.616 242 G HA2 0.431 4.391 3.960 0.000 0.000 0.215 242 G HA3 0.431 4.391 3.960 0.000 0.000 0.215 242 G C 0.707 175.597 174.900 -0.017 0.000 1.284 242 G CA 1.210 46.361 45.100 0.086 0.000 0.823 242 G HN 1.503 nan 8.290 nan 0.000 0.569 243 G N -3.330 105.402 108.800 -0.112 0.000 2.506 243 G HA2 0.488 4.448 3.960 0.000 0.000 0.292 243 G HA3 0.488 4.448 3.960 0.000 0.000 0.292 243 G C -1.484 173.342 174.900 -0.124 0.000 1.425 243 G CA 0.186 45.113 45.100 -0.288 0.000 0.788 243 G HN 0.559 nan 8.290 nan 0.000 0.490 244 T N 0.896 115.391 114.554 -0.099 0.000 3.706 244 T HA 0.217 4.567 4.350 0.000 0.000 0.292 244 T C -0.599 174.137 174.700 0.062 0.000 0.693 244 T CA -0.740 61.372 62.100 0.020 0.000 1.126 244 T CB 0.586 69.515 68.868 0.102 0.000 1.043 244 T HN 0.505 nan 8.240 nan 0.000 0.501 245 K N 2.113 122.528 120.400 0.024 0.000 2.402 245 K HA 0.342 4.662 4.320 0.000 0.000 0.285 245 K C 0.150 176.793 176.600 0.072 0.000 1.054 245 K CA -0.503 55.812 56.287 0.047 0.000 1.001 245 K CB 0.283 32.791 32.500 0.013 0.000 0.946 245 K HN 0.362 nan 8.250 nan 0.000 0.473 246 L N 2.906 124.210 121.223 0.136 0.000 2.426 246 L HA 0.186 4.526 4.340 0.000 0.000 0.271 246 L C -0.400 176.510 176.870 0.067 0.000 1.169 246 L CA 1.000 55.891 54.840 0.085 0.000 0.836 246 L CB 0.938 43.072 42.059 0.126 0.000 1.112 246 L HN 0.596 nan 8.230 nan 0.000 0.465 247 T N 4.236 118.810 114.554 0.033 0.000 2.965 247 T HA 0.409 4.759 4.350 0.000 0.000 0.306 247 T C -0.832 173.878 174.700 0.017 0.000 0.991 247 T CA -0.424 61.693 62.100 0.028 0.000 1.001 247 T CB 1.068 69.947 68.868 0.018 0.000 0.984 247 T HN 0.307 nan 8.240 nan 0.000 0.446 248 V N 6.383 126.312 119.914 0.025 0.000 2.465 248 V HA 0.738 4.858 4.120 0.000 0.000 0.279 248 V C 0.217 176.317 176.094 0.011 0.000 1.045 248 V CA -0.465 61.843 62.300 0.014 0.000 0.938 248 V CB 0.591 32.428 31.823 0.024 0.000 0.986 248 V HN 0.794 nan 8.190 nan 0.000 0.467 249 L N 0.000 121.224 121.223 0.002 0.000 2.949 249 L HA 0.000 4.340 4.340 0.000 0.000 0.249 249 L CA 0.000 54.841 54.840 0.001 0.000 0.813 249 L CB 0.000 42.060 42.059 0.001 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502