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 2htm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDTWKVGPVE LKSRLILGSG KYEDFGVMRE AIAAAKAEVV TVSVRRVEXX DATA SEQUENCE XXXXXGLLEA LEGVRLLPNT AGARTAEEAV RLARLGRLLT GERWVKLEVI DATA SEQUENCE PDPTYLLPDP LETLKAAERL IEEDFLVLPY MGPDLVLAKR LAALGTATVM DATA SEQUENCE PLAAPIGSGW GVRTRALLEL FAREKASLPP VVVDAGLGLP SHAAEVMELG DATA SEQUENCE LDAVLVNTAI AEAQDPPAMA EAFRLAVEAG RKAYLAGPMR P 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 D N 1.820 122.274 120.400 0.091 0.000 2.590 2 D HA 0.412 5.050 4.640 -0.004 0.000 0.280 2 D C -1.031 175.368 176.300 0.166 0.000 1.197 2 D CA 0.057 54.126 54.000 0.115 0.000 0.967 2 D CB 0.397 41.258 40.800 0.102 0.000 0.987 2 D HN 0.634 nan 8.370 nan 0.000 0.508 3 T N -1.119 113.539 114.554 0.173 0.000 2.943 3 T HA 0.683 5.031 4.350 -0.004 0.000 0.284 3 T C 0.116 175.016 174.700 0.333 0.000 1.015 3 T CA -1.009 61.236 62.100 0.241 0.000 1.042 3 T CB 1.271 70.212 68.868 0.121 0.000 1.055 3 T HN 0.291 nan 8.240 nan 0.000 0.500 4 W N -0.401 120.929 121.300 0.050 0.000 2.894 4 W HA 0.772 5.430 4.660 -0.004 0.000 0.345 4 W C -1.481 175.076 176.519 0.063 0.000 1.152 4 W CA -1.600 55.776 57.345 0.051 0.000 1.089 4 W CB 0.823 30.310 29.460 0.045 0.000 1.454 4 W HN 0.665 nan 8.180 nan 0.000 0.589 5 K N 1.422 121.838 120.400 0.027 0.000 2.443 5 K HA 0.424 4.741 4.320 -0.004 0.000 0.252 5 K C -1.206 175.343 176.600 -0.085 0.000 0.933 5 K CA -0.986 55.215 56.287 -0.143 0.000 0.792 5 K CB 3.058 35.547 32.500 -0.018 0.000 1.185 5 K HN 0.308 nan 8.250 nan 0.000 0.425 6 V N 3.717 123.521 119.914 -0.183 0.000 2.259 6 V HA 0.530 4.647 4.120 -0.004 0.000 0.267 6 V C 0.420 176.563 176.094 0.081 0.000 1.051 6 V CA 0.986 63.288 62.300 0.002 0.000 0.830 6 V CB -0.475 31.347 31.823 -0.001 0.000 1.080 6 V HN 1.042 nan 8.190 nan 0.000 0.467 7 G N 7.761 116.606 108.800 0.075 0.000 2.536 7 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.280 7 G HA3 -0.212 3.745 3.960 -0.004 0.000 0.280 7 G C -1.220 173.688 174.900 0.014 0.000 1.152 7 G CA 0.232 45.368 45.100 0.059 0.000 0.970 7 G HN 0.699 nan 8.290 nan 0.000 0.549 8 P HA 0.318 nan 4.420 nan 0.000 0.255 8 P C 0.299 177.557 177.300 -0.072 0.000 1.248 8 P CA 0.437 63.511 63.100 -0.044 0.000 0.807 8 P CB 0.267 31.931 31.700 -0.061 0.000 1.150 9 V N 1.055 120.926 119.914 -0.073 0.000 2.465 9 V HA 0.255 4.372 4.120 -0.004 0.000 0.279 9 V C 0.457 176.475 176.094 -0.127 0.000 1.045 9 V CA -0.529 61.712 62.300 -0.098 0.000 0.938 9 V CB 1.550 33.337 31.823 -0.059 0.000 0.986 9 V HN 0.022 nan 8.190 nan 0.000 0.467 10 E N 4.531 124.655 120.200 -0.128 0.000 2.133 10 E HA 0.571 4.919 4.350 -0.004 0.000 0.274 10 E C -1.473 175.010 176.600 -0.195 0.000 0.930 10 E CA -0.556 55.748 56.400 -0.160 0.000 0.770 10 E CB 1.190 30.843 29.700 -0.078 0.000 1.104 10 E HN 0.615 nan 8.360 nan 0.000 0.403 11 L N 5.091 126.078 121.223 -0.393 0.000 2.325 11 L HA 0.336 4.673 4.340 -0.004 0.000 0.281 11 L C 0.707 177.548 176.870 -0.049 0.000 1.004 11 L CA -0.751 53.894 54.840 -0.325 0.000 0.823 11 L CB 1.503 43.145 42.059 -0.696 0.000 1.236 11 L HN 0.477 nan 8.230 nan 0.000 0.415 12 K N 1.029 121.482 120.400 0.089 0.000 1.967 12 K HA -0.031 4.287 4.320 -0.004 0.000 0.212 12 K C 0.948 177.724 176.600 0.293 0.000 1.044 12 K CA 0.750 57.144 56.287 0.178 0.000 0.942 12 K CB -0.104 32.463 32.500 0.112 0.000 0.726 12 K HN 0.510 nan 8.250 nan 0.000 0.440 13 S N 0.813 116.659 115.700 0.243 0.000 2.537 13 S HA 0.026 4.493 4.470 -0.004 0.000 0.286 13 S C 0.386 175.208 174.600 0.370 0.000 1.299 13 S CA -0.152 58.190 58.200 0.237 0.000 1.067 13 S CB 0.359 63.657 63.200 0.164 0.000 0.864 13 S HN 0.209 nan 8.310 nan 0.000 0.494 14 R N 2.267 122.882 120.500 0.192 0.000 2.426 14 R HA 0.278 4.616 4.340 -0.004 0.000 0.263 14 R C -0.576 175.721 176.300 -0.006 0.000 0.961 14 R CA -0.222 55.881 56.100 0.005 0.000 1.086 14 R CB 0.098 30.275 30.300 -0.206 0.000 1.186 14 R HN 0.487 nan 8.270 nan 0.000 0.537 15 L N 1.061 122.330 121.223 0.077 0.000 2.316 15 L HA 0.476 4.813 4.340 -0.004 0.000 0.280 15 L C -0.907 175.995 176.870 0.053 0.000 1.006 15 L CA -0.464 54.402 54.840 0.043 0.000 0.836 15 L CB 0.991 43.084 42.059 0.056 0.000 1.221 15 L HN -0.037 nan 8.230 nan 0.000 0.418 16 I N 5.527 126.109 120.570 0.020 0.000 2.412 16 I HA 0.367 4.534 4.170 -0.004 0.000 0.296 16 I C -0.496 175.596 176.117 -0.042 0.000 0.987 16 I CA -0.673 60.633 61.300 0.009 0.000 1.180 16 I CB 1.696 39.703 38.000 0.013 0.000 1.340 16 I HN 0.499 nan 8.210 nan 0.000 0.455 17 L N 4.496 125.701 121.223 -0.030 0.000 2.334 17 L HA 0.599 4.937 4.340 -0.004 0.000 0.275 17 L C 0.563 177.413 176.870 -0.032 0.000 1.036 17 L CA -0.600 54.218 54.840 -0.038 0.000 0.807 17 L CB 1.706 43.764 42.059 -0.003 0.000 1.231 17 L HN 0.620 nan 8.230 nan 0.000 0.438 18 G N -0.285 108.495 108.800 -0.033 0.000 2.451 18 G HA2 0.380 4.338 3.960 -0.004 0.000 0.303 18 G HA3 0.380 4.338 3.960 -0.004 0.000 0.303 18 G C 0.548 175.503 174.900 0.091 0.000 1.166 18 G CA -0.008 45.082 45.100 -0.016 0.000 0.884 18 G HN 0.720 nan 8.290 nan 0.000 0.514 19 S N 0.274 116.023 115.700 0.081 0.000 2.506 19 S HA 0.275 4.743 4.470 -0.004 0.000 0.219 19 S C 1.338 176.077 174.600 0.230 0.000 1.031 19 S CA 0.385 58.684 58.200 0.166 0.000 0.911 19 S CB 0.054 63.302 63.200 0.079 0.000 0.812 19 S HN 0.897 nan 8.310 nan 0.000 0.497 20 G N 1.093 109.930 108.800 0.061 0.000 2.634 20 G HA2 0.423 4.381 3.960 -0.004 0.000 0.255 20 G HA3 0.423 4.381 3.960 -0.004 0.000 0.255 20 G C 0.004 174.828 174.900 -0.126 0.000 1.205 20 G CA -0.533 44.560 45.100 -0.012 0.000 0.884 20 G HN 0.185 nan 8.290 nan 0.000 0.549 21 K N -1.578 118.735 120.400 -0.145 0.000 3.423 21 K HA -0.180 4.138 4.320 -0.004 0.000 0.306 21 K C -0.733 175.663 176.600 -0.339 0.000 1.331 21 K CA 0.816 56.965 56.287 -0.231 0.000 0.905 21 K CB -1.986 30.351 32.500 -0.272 0.000 1.332 21 K HN 0.507 nan 8.250 nan 0.000 0.473 22 Y N 2.211 122.410 120.300 -0.169 0.000 2.327 22 Y HA 0.079 4.626 4.550 -0.004 0.000 0.336 22 Y C 1.922 177.680 175.900 -0.236 0.000 1.035 22 Y CA -0.227 57.752 58.100 -0.201 0.000 1.165 22 Y CB 0.989 39.292 38.460 -0.261 0.000 1.181 22 Y HN 0.113 nan 8.280 nan 0.000 0.494 23 E N 1.243 121.444 120.200 0.001 0.000 2.038 23 E HA -0.170 4.178 4.350 -0.004 0.000 0.195 23 E C -0.570 175.984 176.600 -0.076 0.000 1.000 23 E CA 1.653 58.031 56.400 -0.036 0.000 0.803 23 E CB -0.102 29.596 29.700 -0.004 0.000 0.750 23 E HN 0.731 nan 8.360 nan 0.000 0.448 24 D N -2.006 118.342 120.400 -0.086 0.000 2.837 24 D HA 0.171 4.809 4.640 -0.004 0.000 0.220 24 D C -0.461 175.755 176.300 -0.140 0.000 1.236 24 D CA -0.814 53.128 54.000 -0.097 0.000 0.838 24 D CB 0.416 41.246 40.800 0.049 0.000 1.647 24 D HN -0.102 nan 8.370 nan 0.000 0.486 25 F N 1.216 121.162 119.950 -0.007 0.000 2.449 25 F HA 0.101 4.626 4.527 -0.004 0.000 0.299 25 F C 2.347 178.104 175.800 -0.071 0.000 1.092 25 F CA 1.016 58.981 58.000 -0.059 0.000 1.446 25 F CB -0.418 38.556 39.000 -0.042 0.000 1.084 25 F HN 0.645 nan 8.300 nan 0.000 0.567 26 G N 0.197 109.063 108.800 0.110 0.000 2.434 26 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.214 26 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.214 26 G C 1.819 176.717 174.900 -0.003 0.000 1.202 26 G CA 0.983 46.114 45.100 0.051 0.000 0.788 26 G HN 0.230 nan 8.290 nan 0.000 0.539 27 V N 1.254 121.164 119.914 -0.007 0.000 2.392 27 V HA -0.255 3.863 4.120 -0.004 0.000 0.249 27 V C 2.722 178.744 176.094 -0.119 0.000 1.059 27 V CA 2.216 64.511 62.300 -0.009 0.000 1.051 27 V CB -0.455 31.403 31.823 0.057 0.000 0.658 27 V HN 0.496 nan 8.190 nan 0.000 0.455 28 M N -0.529 118.889 119.600 -0.304 0.000 2.149 28 M HA -0.225 4.252 4.480 -0.004 0.000 0.261 28 M C 2.398 178.488 176.300 -0.351 0.000 1.064 28 M CA 1.822 56.693 55.300 -0.716 0.000 1.102 28 M CB -0.204 31.930 32.600 -0.777 0.000 1.369 28 M HN 0.166 nan 8.290 nan 0.000 0.408 29 R N 0.163 120.569 120.500 -0.157 0.000 2.073 29 R HA -0.164 4.174 4.340 -0.004 0.000 0.234 29 R C 1.968 178.232 176.300 -0.060 0.000 1.134 29 R CA 2.209 58.263 56.100 -0.076 0.000 0.952 29 R CB -0.292 29.995 30.300 -0.022 0.000 0.850 29 R HN 0.549 nan 8.270 nan 0.000 0.433 30 E N -0.285 119.887 120.200 -0.046 0.000 2.118 30 E HA -0.206 4.141 4.350 -0.004 0.000 0.195 30 E C 1.914 178.507 176.600 -0.010 0.000 0.992 30 E CA 1.132 57.522 56.400 -0.015 0.000 0.804 30 E CB -0.084 29.617 29.700 0.002 0.000 0.741 30 E HN 0.388 nan 8.360 nan 0.000 0.458 31 A N 1.442 124.242 122.820 -0.033 0.000 1.845 31 A HA -0.189 4.129 4.320 -0.004 0.000 0.215 31 A C 2.204 179.785 177.584 -0.004 0.000 1.195 31 A CA 1.179 53.218 52.037 0.004 0.000 0.616 31 A CB -0.735 18.275 19.000 0.016 0.000 0.832 31 A HN 0.141 nan 8.150 nan 0.000 0.443 32 I N -0.195 120.343 120.570 -0.052 0.000 2.236 32 I HA -0.374 3.793 4.170 -0.004 0.000 0.249 32 I C 2.851 178.970 176.117 0.003 0.000 1.102 32 I CA 1.375 62.659 61.300 -0.026 0.000 1.365 32 I CB -0.169 37.803 38.000 -0.046 0.000 1.051 32 I HN 0.402 nan 8.210 nan 0.000 0.420 33 A N 0.061 122.882 122.820 0.002 0.000 1.935 33 A HA 0.056 4.374 4.320 -0.004 0.000 0.214 33 A C 2.504 180.103 177.584 0.025 0.000 1.178 33 A CA 1.154 53.200 52.037 0.014 0.000 0.640 33 A CB -0.695 18.311 19.000 0.010 0.000 0.825 33 A HN 0.393 nan 8.150 nan 0.000 0.447 34 A N -0.044 122.792 122.820 0.027 0.000 1.978 34 A HA 0.161 4.478 4.320 -0.004 0.000 0.220 34 A C 2.260 179.874 177.584 0.051 0.000 1.170 34 A CA 1.894 53.954 52.037 0.039 0.000 0.636 34 A CB -0.696 18.331 19.000 0.045 0.000 0.810 34 A HN 1.043 nan 8.150 nan 0.000 0.448 35 A N -1.518 121.333 122.820 0.053 0.000 2.208 35 A HA 0.246 4.564 4.320 -0.004 0.000 0.209 35 A C 1.111 178.732 177.584 0.060 0.000 1.161 35 A CA 0.802 52.878 52.037 0.065 0.000 0.782 35 A CB -0.367 18.669 19.000 0.061 0.000 0.816 35 A HN 0.477 nan 8.150 nan 0.000 0.477 36 K N -1.512 118.918 120.400 0.050 0.000 3.020 36 K HA -0.216 4.101 4.320 -0.004 0.000 0.266 36 K C 0.393 177.030 176.600 0.061 0.000 1.067 36 K CA 0.206 56.524 56.287 0.052 0.000 0.780 36 K CB -2.177 30.357 32.500 0.056 0.000 1.220 36 K HN 0.748 nan 8.250 nan 0.000 0.483 37 A N 0.840 123.693 122.820 0.055 0.000 2.466 37 A HA 0.075 4.393 4.320 -0.004 0.000 0.238 37 A C 1.009 178.631 177.584 0.064 0.000 1.074 37 A CA 0.249 52.322 52.037 0.060 0.000 0.774 37 A CB 0.259 19.283 19.000 0.040 0.000 1.015 37 A HN 0.413 nan 8.150 nan 0.000 0.498 38 E N -0.125 120.123 120.200 0.081 0.000 2.434 38 E HA 0.218 4.566 4.350 -0.004 0.000 0.207 38 E C -0.829 175.829 176.600 0.097 0.000 0.929 38 E CA 0.263 56.715 56.400 0.086 0.000 1.001 38 E CB 0.890 30.649 29.700 0.097 0.000 1.016 38 E HN 0.415 nan 8.360 nan 0.000 0.502 39 V N 1.727 121.686 119.914 0.076 0.000 2.577 39 V HA 0.311 4.428 4.120 -0.004 0.000 0.303 39 V C -0.587 175.514 176.094 0.012 0.000 1.042 39 V CA -0.849 61.483 62.300 0.054 0.000 0.872 39 V CB 2.083 33.889 31.823 -0.029 0.000 0.998 39 V HN -0.171 nan 8.190 nan 0.000 0.423 40 V N 2.863 122.789 119.914 0.020 0.000 2.513 40 V HA 0.504 4.622 4.120 -0.004 0.000 0.299 40 V C 0.341 176.429 176.094 -0.009 0.000 1.035 40 V CA -0.401 61.900 62.300 0.003 0.000 0.889 40 V CB 2.164 33.996 31.823 0.015 0.000 0.988 40 V HN 0.917 nan 8.190 nan 0.000 0.440 41 T N 3.769 118.305 114.554 -0.031 0.000 2.889 41 T HA 0.605 4.952 4.350 -0.004 0.000 0.291 41 T C -0.664 174.030 174.700 -0.010 0.000 0.995 41 T CA -0.099 61.974 62.100 -0.045 0.000 1.092 41 T CB 0.957 69.777 68.868 -0.079 0.000 0.954 41 T HN 0.417 nan 8.240 nan 0.000 0.506 42 V N 3.516 123.429 119.914 -0.000 0.000 2.876 42 V HA 0.592 4.709 4.120 -0.004 0.000 0.312 42 V C -0.127 175.973 176.094 0.009 0.000 1.085 42 V CA -0.725 61.587 62.300 0.021 0.000 0.945 42 V CB 2.694 34.546 31.823 0.047 0.000 1.017 42 V HN 0.969 nan 8.190 nan 0.000 0.428 43 S N 1.635 117.342 115.700 0.012 0.000 2.593 43 S HA 0.683 5.151 4.470 -0.004 0.000 0.297 43 S C -0.690 173.920 174.600 0.016 0.000 1.112 43 S CA -0.487 57.714 58.200 0.002 0.000 1.043 43 S CB 1.902 65.096 63.200 -0.011 0.000 1.054 43 S HN 0.465 nan 8.310 nan 0.000 0.516 44 V N 3.962 123.883 119.914 0.011 0.000 2.350 44 V HA 0.526 4.644 4.120 -0.004 0.000 0.276 44 V C 0.243 176.343 176.094 0.010 0.000 1.028 44 V CA -0.376 61.934 62.300 0.016 0.000 0.860 44 V CB 0.565 32.399 31.823 0.019 0.000 0.990 44 V HN 0.703 nan 8.190 nan 0.000 0.453 45 R N 3.069 123.577 120.500 0.014 0.000 2.867 45 R HA 0.568 4.905 4.340 -0.004 0.000 0.268 45 R C -0.517 175.790 176.300 0.011 0.000 1.014 45 R CA -1.188 54.918 56.100 0.010 0.000 0.946 45 R CB 2.480 32.787 30.300 0.011 0.000 1.208 45 R HN 0.603 nan 8.270 nan 0.000 0.477 46 R N 0.756 121.261 120.500 0.008 0.000 2.538 46 R HA 0.019 4.356 4.340 -0.004 0.000 0.282 46 R C 0.378 176.684 176.300 0.011 0.000 1.009 46 R CA -0.079 56.026 56.100 0.008 0.000 1.063 46 R CB 0.393 30.697 30.300 0.006 0.000 0.945 46 R HN 0.270 nan 8.270 nan 0.000 0.414 47 V N 3.194 123.114 119.914 0.010 0.000 2.928 47 V HA -0.105 4.012 4.120 -0.004 0.000 0.307 47 V C 0.745 176.845 176.094 0.010 0.000 1.105 47 V CA 0.472 62.778 62.300 0.011 0.000 1.223 47 V CB 0.680 32.508 31.823 0.007 0.000 0.930 47 V HN 0.735 nan 8.190 nan 0.000 0.499 57 L N 1.892 122.740 121.223 -0.626 0.000 1.961 57 L HA 0.274 4.611 4.340 -0.004 0.000 0.210 57 L C 2.695 179.532 176.870 -0.056 0.000 1.072 57 L CA 2.044 56.776 54.840 -0.180 0.000 0.749 57 L CB -0.780 41.349 42.059 0.117 0.000 0.889 57 L HN 0.260 nan 8.230 nan 0.000 0.432 58 L N -0.287 120.903 121.223 -0.056 0.000 2.151 58 L HA -0.304 4.033 4.340 -0.004 0.000 0.215 58 L C 2.582 179.431 176.870 -0.036 0.000 1.084 58 L CA 1.795 56.620 54.840 -0.026 0.000 0.764 58 L CB -0.811 41.230 42.059 -0.029 0.000 0.891 58 L HN 0.537 nan 8.230 nan 0.000 0.435 59 E N 0.436 120.586 120.200 -0.083 0.000 2.077 59 E HA -0.220 4.127 4.350 -0.004 0.000 0.193 59 E C 1.891 178.472 176.600 -0.033 0.000 0.989 59 E CA 1.284 57.642 56.400 -0.069 0.000 0.800 59 E CB 0.013 29.644 29.700 -0.114 0.000 0.746 59 E HN 0.490 nan 8.360 nan 0.000 0.452 60 A N 0.070 122.883 122.820 -0.012 0.000 2.345 60 A HA 0.202 4.519 4.320 -0.004 0.000 0.225 60 A C 1.496 179.094 177.584 0.022 0.000 1.243 60 A CA -0.211 51.839 52.037 0.022 0.000 0.875 60 A CB 0.153 19.197 19.000 0.074 0.000 0.929 60 A HN 0.258 nan 8.150 nan 0.000 0.502 61 L N 0.309 121.546 121.223 0.022 0.000 2.640 61 L HA 0.107 4.444 4.340 -0.004 0.000 0.230 61 L C 0.819 177.702 176.870 0.022 0.000 1.123 61 L CA -0.114 54.741 54.840 0.026 0.000 0.900 61 L CB -0.025 42.058 42.059 0.040 0.000 1.146 61 L HN 0.594 nan 8.230 nan 0.000 0.484 62 E N -0.378 119.829 120.200 0.013 0.000 2.425 62 E HA 0.197 4.544 4.350 -0.004 0.000 0.258 62 E C 1.046 177.655 176.600 0.014 0.000 1.151 62 E CA 0.390 56.797 56.400 0.012 0.000 0.958 62 E CB 0.466 30.168 29.700 0.003 0.000 0.968 62 E HN 0.152 nan 8.360 nan 0.000 0.451 63 G N 0.241 109.050 108.800 0.016 0.000 2.268 63 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.240 63 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.240 63 G C 0.184 175.102 174.900 0.029 0.000 1.010 63 G CA 0.197 45.308 45.100 0.018 0.000 0.618 63 G HN 1.284 nan 8.290 nan 0.000 0.516 64 V N -2.550 117.386 119.914 0.037 0.000 3.007 64 V HA 0.869 4.986 4.120 -0.004 0.000 0.311 64 V C 0.084 176.226 176.094 0.080 0.000 1.120 64 V CA -1.606 60.729 62.300 0.058 0.000 0.980 64 V CB 1.641 33.496 31.823 0.053 0.000 1.033 64 V HN 0.400 nan 8.190 nan 0.000 0.429 65 R N 2.406 122.982 120.500 0.126 0.000 2.441 65 R HA 0.632 4.969 4.340 -0.004 0.000 0.284 65 R C -0.811 175.628 176.300 0.231 0.000 1.070 65 R CA -0.516 55.695 56.100 0.185 0.000 1.047 65 R CB 1.025 31.488 30.300 0.272 0.000 1.016 65 R HN 0.693 nan 8.270 nan 0.000 0.477 66 L N 3.551 124.913 121.223 0.231 0.000 2.292 66 L HA 0.344 4.682 4.340 -0.004 0.000 0.284 66 L C -0.429 176.637 176.870 0.328 0.000 1.065 66 L CA -0.870 54.093 54.840 0.204 0.000 0.806 66 L CB 0.928 43.073 42.059 0.144 0.000 1.175 66 L HN 0.306 nan 8.230 nan 0.000 0.431 67 L N 6.846 128.144 121.223 0.124 0.000 2.295 67 L HA 0.546 4.883 4.340 -0.004 0.000 0.281 67 L C -2.348 174.523 176.870 0.001 0.000 1.018 67 L CA -1.876 52.940 54.840 -0.039 0.000 0.841 67 L CB 1.005 42.842 42.059 -0.370 0.000 1.218 67 L HN 0.254 nan 8.230 nan 0.000 0.424 68 P HA 0.246 nan 4.420 nan 0.000 0.275 68 P C -1.445 175.861 177.300 0.011 0.000 1.227 68 P CA -0.223 62.916 63.100 0.064 0.000 0.781 68 P CB 0.996 32.766 31.700 0.117 0.000 0.906 69 N N -0.244 118.446 118.700 -0.017 0.000 2.328 69 N HA 0.358 5.095 4.740 -0.004 0.000 0.299 69 N C -0.122 175.363 175.510 -0.042 0.000 1.179 69 N CA -0.762 52.261 53.050 -0.046 0.000 0.793 69 N CB 0.562 39.001 38.487 -0.081 0.000 1.366 69 N HN 0.243 nan 8.380 nan 0.000 0.493 70 T N -2.438 112.085 114.554 -0.052 0.000 3.341 70 T HA 0.458 4.805 4.350 -0.004 0.000 0.234 70 T C 0.272 174.943 174.700 -0.049 0.000 0.890 70 T CA -0.804 61.268 62.100 -0.046 0.000 0.952 70 T CB -1.191 67.646 68.868 -0.051 0.000 1.146 70 T HN 0.742 nan 8.240 nan 0.000 0.591 71 A N 0.514 123.298 122.820 -0.061 0.000 2.496 71 A HA 0.582 4.899 4.320 -0.004 0.000 0.278 71 A C 1.573 179.129 177.584 -0.047 0.000 1.137 71 A CA 0.171 52.165 52.037 -0.072 0.000 0.805 71 A CB -1.066 17.884 19.000 -0.085 0.000 1.077 71 A HN 1.496 nan 8.150 nan 0.000 0.513 72 G N 1.097 109.874 108.800 -0.039 0.000 2.551 72 G HA2 0.247 4.204 3.960 -0.004 0.000 0.186 72 G HA3 0.247 4.204 3.960 -0.004 0.000 0.186 72 G C 0.486 175.376 174.900 -0.016 0.000 1.002 72 G CA -0.023 45.062 45.100 -0.026 0.000 0.723 72 G HN 1.923 nan 8.290 nan 0.000 0.481 73 A N 0.531 123.342 122.820 -0.016 0.000 2.450 73 A HA 0.713 5.030 4.320 -0.004 0.000 0.255 73 A C 1.128 178.713 177.584 0.002 0.000 1.096 73 A CA 0.566 52.597 52.037 -0.009 0.000 0.778 73 A CB 0.220 19.212 19.000 -0.013 0.000 1.031 73 A HN 0.466 nan 8.150 nan 0.000 0.494 74 R N 0.765 121.267 120.500 0.003 0.000 2.365 74 R HA 0.162 4.499 4.340 -0.004 0.000 0.223 74 R C -0.084 176.223 176.300 0.011 0.000 0.899 74 R CA 0.871 56.977 56.100 0.010 0.000 1.059 74 R CB 0.418 30.723 30.300 0.007 0.000 1.086 74 R HN 0.811 nan 8.270 nan 0.000 0.522 75 T N -4.460 110.098 114.554 0.006 0.000 2.843 75 T HA 0.546 4.893 4.350 -0.004 0.000 0.302 75 T C 0.866 175.566 174.700 -0.000 0.000 1.232 75 T CA -0.449 61.654 62.100 0.005 0.000 1.009 75 T CB 1.854 70.724 68.868 0.004 0.000 1.254 75 T HN -0.096 nan 8.240 nan 0.000 0.504 76 A N 0.393 123.213 122.820 -0.000 0.000 1.908 76 A HA -0.105 4.212 4.320 -0.004 0.000 0.218 76 A C 2.138 179.715 177.584 -0.012 0.000 1.181 76 A CA 2.134 54.167 52.037 -0.007 0.000 0.627 76 A CB -1.115 17.884 19.000 -0.003 0.000 0.818 76 A HN 1.019 nan 8.150 nan 0.000 0.445 77 E N 0.088 120.284 120.200 -0.006 0.000 2.049 77 E HA -0.277 4.070 4.350 -0.004 0.000 0.198 77 E C 1.855 178.449 176.600 -0.010 0.000 1.007 77 E CA 1.772 58.168 56.400 -0.005 0.000 0.809 77 E CB -0.244 29.456 29.700 -0.000 0.000 0.749 77 E HN 0.767 nan 8.360 nan 0.000 0.450 78 E N 0.010 120.204 120.200 -0.009 0.000 2.107 78 E HA -0.117 4.230 4.350 -0.004 0.000 0.191 78 E C 2.062 178.649 176.600 -0.023 0.000 0.982 78 E CA 0.684 57.078 56.400 -0.011 0.000 0.809 78 E CB -0.093 29.603 29.700 -0.007 0.000 0.756 78 E HN 0.382 nan 8.360 nan 0.000 0.459 79 A N 1.110 123.913 122.820 -0.028 0.000 1.858 79 A HA -0.162 4.155 4.320 -0.004 0.000 0.216 79 A C 2.520 180.055 177.584 -0.082 0.000 1.190 79 A CA 1.246 53.254 52.037 -0.048 0.000 0.617 79 A CB -0.833 18.141 19.000 -0.042 0.000 0.827 79 A HN 0.115 nan 8.150 nan 0.000 0.443 80 V N 0.428 120.294 119.914 -0.079 0.000 2.324 80 V HA -0.319 3.798 4.120 -0.004 0.000 0.250 80 V C 2.688 178.739 176.094 -0.073 0.000 1.060 80 V CA 2.469 64.705 62.300 -0.106 0.000 1.042 80 V CB -0.876 30.912 31.823 -0.057 0.000 0.650 80 V HN 0.721 nan 8.190 nan 0.000 0.450 81 R N -0.188 120.293 120.500 -0.033 0.000 2.094 81 R HA -0.205 4.132 4.340 -0.004 0.000 0.239 81 R C 2.316 178.609 176.300 -0.010 0.000 1.137 81 R CA 2.072 58.166 56.100 -0.009 0.000 0.943 81 R CB -0.397 29.901 30.300 -0.004 0.000 0.850 81 R HN 0.459 nan 8.270 nan 0.000 0.433 82 L N 0.315 121.521 121.223 -0.027 0.000 2.046 82 L HA -0.124 4.214 4.340 -0.004 0.000 0.208 82 L C 2.798 179.652 176.870 -0.027 0.000 1.077 82 L CA 1.240 56.067 54.840 -0.021 0.000 0.747 82 L CB -0.536 41.506 42.059 -0.028 0.000 0.896 82 L HN 0.398 nan 8.230 nan 0.000 0.432 83 A N 0.253 123.011 122.820 -0.103 0.000 1.917 83 A HA -0.261 4.056 4.320 -0.004 0.000 0.219 83 A C 2.332 179.927 177.584 0.018 0.000 1.182 83 A CA 1.845 53.769 52.037 -0.189 0.000 0.633 83 A CB -0.518 18.127 19.000 -0.593 0.000 0.819 83 A HN 0.346 nan 8.150 nan 0.000 0.448 84 R N -0.648 119.891 120.500 0.064 0.000 2.080 84 R HA -0.063 4.275 4.340 -0.004 0.000 0.236 84 R C 2.126 178.520 176.300 0.158 0.000 1.137 84 R CA 1.562 57.794 56.100 0.220 0.000 0.943 84 R CB -0.659 29.725 30.300 0.140 0.000 0.846 84 R HN 0.495 nan 8.270 nan 0.000 0.431 85 L N 0.025 121.300 121.223 0.087 0.000 2.137 85 L HA -0.200 4.138 4.340 -0.004 0.000 0.213 85 L C 2.466 179.385 176.870 0.081 0.000 1.085 85 L CA 1.497 56.378 54.840 0.068 0.000 0.760 85 L CB -0.734 41.349 42.059 0.041 0.000 0.893 85 L HN 0.475 nan 8.230 nan 0.000 0.434 86 G N -0.581 108.280 108.800 0.101 0.000 2.403 86 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.216 86 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.216 86 G C 1.707 176.698 174.900 0.152 0.000 1.154 86 G CA 0.574 45.744 45.100 0.116 0.000 0.784 86 G HN 0.320 nan 8.290 nan 0.000 0.538 87 R N 0.441 121.069 120.500 0.214 0.000 2.066 87 R HA -0.034 4.303 4.340 -0.004 0.000 0.232 87 R C 2.365 178.713 176.300 0.080 0.000 1.131 87 R CA 1.716 57.922 56.100 0.177 0.000 0.955 87 R CB -0.389 30.027 30.300 0.194 0.000 0.851 87 R HN 0.399 nan 8.270 nan 0.000 0.432 88 L N -0.883 120.383 121.223 0.073 0.000 2.492 88 L HA 0.161 4.498 4.340 -0.004 0.000 0.223 88 L C 1.757 178.648 176.870 0.035 0.000 1.132 88 L CA 1.081 55.943 54.840 0.037 0.000 0.850 88 L CB -0.366 41.713 42.059 0.034 0.000 0.966 88 L HN 0.124 nan 8.230 nan 0.000 0.454 89 L N -1.027 120.226 121.223 0.050 0.000 2.375 89 L HA 0.037 4.374 4.340 -0.004 0.000 0.215 89 L C 1.983 178.878 176.870 0.043 0.000 1.108 89 L CA 0.892 55.757 54.840 0.041 0.000 0.830 89 L CB 0.118 42.204 42.059 0.045 0.000 0.959 89 L HN 0.390 nan 8.230 nan 0.000 0.457 90 T N -2.123 112.466 114.554 0.058 0.000 2.969 90 T HA 0.181 4.528 4.350 -0.004 0.000 0.250 90 T C 1.223 175.946 174.700 0.038 0.000 1.021 90 T CA 0.779 62.918 62.100 0.065 0.000 1.003 90 T CB 0.503 69.438 68.868 0.111 0.000 1.040 90 T HN 0.491 nan 8.240 nan 0.000 0.492 91 G N 1.549 110.362 108.800 0.021 0.000 2.234 91 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.260 91 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.260 91 G C -0.022 174.843 174.900 -0.059 0.000 0.987 91 G CA 0.197 45.284 45.100 -0.022 0.000 0.625 91 G HN 0.510 nan 8.290 nan 0.000 0.532 92 E N -0.283 119.903 120.200 -0.024 0.000 2.319 92 E HA 0.429 4.777 4.350 -0.004 0.000 0.268 92 E C 1.145 177.703 176.600 -0.070 0.000 1.050 92 E CA -0.741 55.592 56.400 -0.112 0.000 0.878 92 E CB 1.240 30.928 29.700 -0.019 0.000 1.066 92 E HN 0.298 nan 8.360 nan 0.000 0.406 93 R N 0.962 121.339 120.500 -0.205 0.000 2.161 93 R HA -0.007 4.331 4.340 -0.004 0.000 0.213 93 R C 0.261 176.660 176.300 0.165 0.000 1.055 93 R CA 0.436 56.456 56.100 -0.135 0.000 0.996 93 R CB 0.160 30.343 30.300 -0.195 0.000 0.901 93 R HN 0.414 nan 8.270 nan 0.000 0.456 94 W N 0.002 121.356 121.300 0.090 0.000 2.303 94 W HA 0.559 5.217 4.660 -0.004 0.000 0.334 94 W C -0.680 175.948 176.519 0.181 0.000 1.197 94 W CA -1.699 55.732 57.345 0.142 0.000 1.262 94 W CB -0.001 29.500 29.460 0.070 0.000 1.153 94 W HN -0.326 nan 8.180 nan 0.000 0.596 95 V N 2.531 122.671 119.914 0.377 0.000 3.012 95 V HA 0.378 4.495 4.120 -0.004 0.000 0.307 95 V C -0.780 175.329 176.094 0.025 0.000 1.166 95 V CA -1.550 60.848 62.300 0.163 0.000 0.974 95 V CB 2.104 33.991 31.823 0.108 0.000 1.040 95 V HN 0.640 nan 8.190 nan 0.000 0.428 96 K N 5.117 125.495 120.400 -0.036 0.000 2.250 96 K HA 0.345 4.663 4.320 -0.004 0.000 0.285 96 K C -0.831 175.753 176.600 -0.026 0.000 1.097 96 K CA -0.599 55.661 56.287 -0.045 0.000 0.913 96 K CB 0.722 33.171 32.500 -0.086 0.000 1.179 96 K HN 0.576 nan 8.250 nan 0.000 0.462 97 L N 4.628 125.853 121.223 0.004 0.000 2.385 97 L HA 0.131 4.469 4.340 -0.004 0.000 0.281 97 L C -0.515 176.395 176.870 0.066 0.000 1.106 97 L CA 0.741 55.584 54.840 0.006 0.000 0.856 97 L CB 0.416 42.478 42.059 0.005 0.000 1.186 97 L HN 0.632 nan 8.230 nan 0.000 0.453 98 E N 4.301 124.526 120.200 0.041 0.000 2.402 98 E HA 0.354 4.702 4.350 -0.004 0.000 0.244 98 E C -1.660 174.989 176.600 0.081 0.000 0.945 98 E CA -0.497 55.962 56.400 0.097 0.000 0.774 98 E CB 1.048 30.712 29.700 -0.060 0.000 1.296 98 E HN 0.443 nan 8.360 nan 0.000 0.414 99 V N 6.746 126.730 119.914 0.116 0.000 2.304 99 V HA 0.367 4.484 4.120 -0.004 0.000 0.269 99 V C -0.020 176.127 176.094 0.089 0.000 1.036 99 V CA -0.386 61.956 62.300 0.069 0.000 0.840 99 V CB 0.510 32.358 31.823 0.041 0.000 1.036 99 V HN 0.623 nan 8.190 nan 0.000 0.466 100 I N 7.572 128.188 120.570 0.077 0.000 2.390 100 I HA 0.322 4.490 4.170 -0.004 0.000 0.283 100 I C -1.487 174.659 176.117 0.047 0.000 1.016 100 I CA -1.808 59.542 61.300 0.083 0.000 1.151 100 I CB 2.389 40.447 38.000 0.097 0.000 1.293 100 I HN 0.371 nan 8.210 nan 0.000 0.458 101 P HA -0.103 nan 4.420 nan 0.000 0.214 101 P C 0.146 177.464 177.300 0.029 0.000 1.162 101 P CA 1.288 64.407 63.100 0.032 0.000 0.879 101 P CB 0.271 31.991 31.700 0.034 0.000 0.786 102 D N -1.361 119.065 120.400 0.043 0.000 2.440 102 D HA 0.203 4.840 4.640 -0.004 0.000 0.239 102 D C -2.106 174.206 176.300 0.019 0.000 1.084 102 D CA -2.416 51.603 54.000 0.031 0.000 0.843 102 D CB 1.349 42.181 40.800 0.055 0.000 1.097 102 D HN -0.137 nan 8.370 nan 0.000 0.531 103 P HA 0.000 nan 4.420 nan 0.000 0.239 103 P C 1.132 178.365 177.300 -0.113 0.000 1.184 103 P CA 0.550 63.623 63.100 -0.044 0.000 0.760 103 P CB 0.410 32.081 31.700 -0.049 0.000 0.884 104 T N -1.476 112.964 114.554 -0.191 0.000 2.720 104 T HA -0.161 4.187 4.350 -0.004 0.000 0.268 104 T C 0.841 175.175 174.700 -0.609 0.000 1.037 104 T CA 1.636 63.461 62.100 -0.457 0.000 1.144 104 T CB -0.548 67.933 68.868 -0.644 0.000 0.864 104 T HN 0.209 nan 8.240 nan 0.000 0.444 105 Y N -0.570 119.730 120.300 0.001 0.000 2.453 105 Y HA 0.511 5.061 4.550 -0.001 0.000 0.247 105 Y C 1.009 176.909 175.900 0.000 0.000 1.124 105 Y CA -0.832 57.266 58.100 -0.004 0.000 1.243 105 Y CB 0.100 38.568 38.460 0.013 0.000 1.213 105 Y HN -0.078 nan 8.280 nan 0.000 0.523 106 L N 0.594 121.884 121.223 0.111 0.000 3.843 106 L HA -0.279 4.059 4.340 -0.004 0.000 0.411 106 L C -0.813 176.177 176.870 0.199 0.000 1.205 106 L CA 0.273 55.179 54.840 0.110 0.000 0.945 106 L CB -1.808 40.282 42.059 0.053 0.000 1.929 106 L HN 0.169 nan 8.230 nan 0.000 0.934 107 L N 1.778 123.102 121.223 0.169 0.000 2.326 107 L HA 0.430 4.768 4.340 -0.004 0.000 0.278 107 L C -1.496 175.422 176.870 0.080 0.000 1.092 107 L CA -1.596 53.304 54.840 0.100 0.000 0.810 107 L CB 0.743 42.840 42.059 0.063 0.000 1.153 107 L HN -0.125 nan 8.230 nan 0.000 0.439 108 P HA 0.056 nan 4.420 nan 0.000 0.277 108 P C -1.130 176.164 177.300 -0.010 0.000 1.240 108 P CA -0.471 62.639 63.100 0.017 0.000 0.798 108 P CB 1.136 32.776 31.700 -0.100 0.000 0.979 109 D N 2.756 123.165 120.400 0.015 0.000 2.317 109 D HA 0.089 4.726 4.640 -0.004 0.000 0.252 109 D C -1.296 175.002 176.300 -0.004 0.000 1.174 109 D CA -2.063 51.940 54.000 0.006 0.000 0.866 109 D CB 1.197 42.007 40.800 0.016 0.000 1.127 109 D HN 0.153 nan 8.370 nan 0.000 0.467 110 P HA -0.166 nan 4.420 nan 0.000 0.215 110 P C 1.636 178.934 177.300 -0.003 0.000 1.157 110 P CA 0.493 63.587 63.100 -0.011 0.000 0.863 110 P CB 0.414 32.107 31.700 -0.011 0.000 0.787 111 L N 0.211 121.434 121.223 0.000 0.000 2.072 111 L HA -0.027 4.310 4.340 -0.004 0.000 0.205 111 L C 2.133 179.006 176.870 0.005 0.000 1.079 111 L CA 1.951 56.792 54.840 0.003 0.000 0.752 111 L CB -1.318 40.743 42.059 0.003 0.000 0.906 111 L HN -0.215 nan 8.230 nan 0.000 0.436 112 E N -0.778 119.426 120.200 0.006 0.000 2.208 112 E HA -0.113 4.235 4.350 -0.004 0.000 0.193 112 E C 2.021 178.625 176.600 0.007 0.000 0.988 112 E CA 1.394 57.798 56.400 0.007 0.000 0.828 112 E CB -0.358 29.348 29.700 0.009 0.000 0.763 112 E HN 0.518 nan 8.360 nan 0.000 0.478 113 T N 1.590 116.149 114.554 0.009 0.000 2.896 113 T HA -0.068 4.279 4.350 -0.004 0.000 0.263 113 T C 1.830 176.537 174.700 0.011 0.000 1.050 113 T CA 0.316 62.423 62.100 0.012 0.000 1.140 113 T CB -0.106 68.769 68.868 0.011 0.000 0.877 113 T HN -0.004 nan 8.240 nan 0.000 0.457 114 L N 1.415 122.643 121.223 0.009 0.000 2.017 114 L HA 0.021 4.358 4.340 -0.004 0.000 0.208 114 L C 2.284 179.161 176.870 0.012 0.000 1.073 114 L CA 1.780 56.627 54.840 0.011 0.000 0.745 114 L CB -0.533 41.531 42.059 0.008 0.000 0.894 114 L HN 0.098 nan 8.230 nan 0.000 0.432 115 K N -1.133 119.272 120.400 0.009 0.000 2.026 115 K HA -0.125 4.192 4.320 -0.004 0.000 0.208 115 K C 2.015 178.619 176.600 0.007 0.000 1.048 115 K CA 1.370 57.663 56.287 0.009 0.000 0.929 115 K CB -0.315 32.189 32.500 0.007 0.000 0.713 115 K HN 0.401 nan 8.250 nan 0.000 0.439 116 A N 1.511 124.331 122.820 0.000 0.000 1.902 116 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 116 A C 2.363 179.941 177.584 -0.011 0.000 1.181 116 A CA 1.782 53.811 52.037 -0.013 0.000 0.623 116 A CB -0.625 18.360 19.000 -0.024 0.000 0.818 116 A HN 0.342 nan 8.150 nan 0.000 0.443 117 A N -0.180 122.642 122.820 0.003 0.000 1.865 117 A HA -0.253 4.064 4.320 -0.004 0.000 0.217 117 A C 2.053 179.658 177.584 0.035 0.000 1.191 117 A CA 1.986 54.035 52.037 0.019 0.000 0.623 117 A CB -0.718 18.299 19.000 0.029 0.000 0.826 117 A HN 0.668 nan 8.150 nan 0.000 0.444 118 E N -0.663 119.555 120.200 0.031 0.000 2.058 118 E HA -0.269 4.078 4.350 -0.004 0.000 0.194 118 E C 2.324 178.951 176.600 0.045 0.000 0.997 118 E CA 1.478 57.900 56.400 0.037 0.000 0.801 118 E CB -0.138 29.579 29.700 0.027 0.000 0.746 118 E HN 0.578 nan 8.360 nan 0.000 0.450 119 R N 0.096 120.618 120.500 0.036 0.000 2.070 119 R HA -0.095 4.242 4.340 -0.004 0.000 0.233 119 R C 2.615 178.960 176.300 0.076 0.000 1.137 119 R CA 1.338 57.464 56.100 0.044 0.000 0.945 119 R CB -0.252 30.063 30.300 0.024 0.000 0.845 119 R HN 0.248 nan 8.270 nan 0.000 0.430 120 L N 0.353 121.608 121.223 0.054 0.000 2.127 120 L HA -0.209 4.128 4.340 -0.004 0.000 0.211 120 L C 2.299 179.323 176.870 0.257 0.000 1.089 120 L CA 1.102 56.004 54.840 0.103 0.000 0.757 120 L CB -0.271 41.728 42.059 -0.100 0.000 0.899 120 L HN 0.319 nan 8.230 nan 0.000 0.434 121 I N -0.049 120.614 120.570 0.154 0.000 2.163 121 I HA -0.290 3.878 4.170 -0.004 0.000 0.240 121 I C 2.673 178.864 176.117 0.123 0.000 1.081 121 I CA 1.563 62.950 61.300 0.146 0.000 1.353 121 I CB -0.268 37.789 38.000 0.096 0.000 1.054 121 I HN 0.354 nan 8.210 nan 0.000 0.407 122 E N 1.104 121.361 120.200 0.096 0.000 2.268 122 E HA -0.293 4.055 4.350 -0.004 0.000 0.195 122 E C 1.693 178.341 176.600 0.081 0.000 0.995 122 E CA 1.209 57.652 56.400 0.072 0.000 0.836 122 E CB -0.349 29.384 29.700 0.055 0.000 0.763 122 E HN 0.552 nan 8.360 nan 0.000 0.491 123 E N 1.055 121.337 120.200 0.136 0.000 2.494 123 E HA -0.095 4.252 4.350 -0.004 0.000 0.193 123 E C -0.520 176.136 176.600 0.094 0.000 1.074 123 E CA 0.517 57.010 56.400 0.155 0.000 0.867 123 E CB -0.094 29.764 29.700 0.263 0.000 0.924 123 E HN 0.245 nan 8.360 nan 0.000 0.502 124 D N -1.271 119.170 120.400 0.067 0.000 2.846 124 D HA -0.189 4.448 4.640 -0.004 0.000 0.231 124 D C -1.381 174.814 176.300 -0.175 0.000 1.102 124 D CA 0.344 54.313 54.000 -0.052 0.000 0.744 124 D CB -1.505 39.223 40.800 -0.119 0.000 1.092 124 D HN 0.137 nan 8.370 nan 0.000 0.437 125 F N -0.043 119.931 119.950 0.040 0.000 2.458 125 F HA 0.497 5.022 4.527 -0.004 0.000 0.330 125 F C 0.734 176.581 175.800 0.080 0.000 1.082 125 F CA -0.877 57.160 58.000 0.062 0.000 0.995 125 F CB 1.341 40.381 39.000 0.066 0.000 1.170 125 F HN -0.078 nan 8.300 nan 0.000 0.478 126 L N 4.408 125.818 121.223 0.311 0.000 2.334 126 L HA 0.282 4.620 4.340 -0.004 0.000 0.286 126 L C -0.779 176.268 176.870 0.296 0.000 1.108 126 L CA -0.532 54.474 54.840 0.277 0.000 0.875 126 L CB 0.219 42.458 42.059 0.300 0.000 1.246 126 L HN 0.269 nan 8.230 nan 0.000 0.439 127 V N 5.759 125.802 119.914 0.215 0.000 2.432 127 V HA 0.181 4.298 4.120 -0.004 0.000 0.271 127 V C 0.371 176.537 176.094 0.119 0.000 1.046 127 V CA -0.292 62.099 62.300 0.152 0.000 0.945 127 V CB 1.207 33.095 31.823 0.110 0.000 0.992 127 V HN 0.482 nan 8.190 nan 0.000 0.471 128 L N 7.897 129.173 121.223 0.087 0.000 2.297 128 L HA 0.427 4.764 4.340 -0.004 0.000 0.277 128 L C -2.383 174.525 176.870 0.063 0.000 1.040 128 L CA -1.711 53.168 54.840 0.065 0.000 0.867 128 L CB 1.254 43.320 42.059 0.011 0.000 1.244 128 L HN 0.401 nan 8.230 nan 0.000 0.433 129 P HA -0.007 nan 4.420 nan 0.000 0.282 129 P C -1.083 176.289 177.300 0.119 0.000 1.262 129 P CA -0.145 63.006 63.100 0.085 0.000 0.773 129 P CB 0.679 32.419 31.700 0.066 0.000 0.879 130 Y N 6.722 127.016 120.300 -0.010 0.000 2.393 130 Y HA 0.421 4.970 4.550 -0.002 0.000 0.338 130 Y C 0.100 175.995 175.900 -0.007 0.000 1.029 130 Y CA -0.258 57.831 58.100 -0.019 0.000 1.239 130 Y CB 0.412 38.853 38.460 -0.031 0.000 1.170 130 Y HN 0.381 nan 8.280 nan 0.000 0.515 131 M N 4.200 123.536 119.600 -0.440 0.000 2.622 131 M HA 0.745 5.223 4.480 -0.004 0.000 0.276 131 M C -0.328 175.728 176.300 -0.407 0.000 1.265 131 M CA -1.049 54.022 55.300 -0.383 0.000 0.850 131 M CB 1.385 33.921 32.600 -0.107 0.000 1.720 131 M HN 0.693 nan 8.290 nan 0.000 0.465 132 G N 0.498 109.140 108.800 -0.264 0.000 2.634 132 G HA2 0.501 4.458 3.960 -0.004 0.000 0.255 132 G HA3 0.501 4.458 3.960 -0.004 0.000 0.255 132 G C -2.284 172.566 174.900 -0.085 0.000 1.205 132 G CA -1.316 43.678 45.100 -0.176 0.000 0.884 132 G HN 0.630 nan 8.290 nan 0.000 0.549 133 P HA 0.038 nan 4.420 nan 0.000 0.277 133 P C -0.452 176.993 177.300 0.241 0.000 1.617 133 P CA 0.113 63.198 63.100 -0.025 0.000 0.829 133 P CB 0.072 31.732 31.700 -0.066 0.000 1.774 134 D N 0.829 121.376 120.400 0.245 0.000 2.441 134 D HA 0.043 4.680 4.640 -0.004 0.000 0.221 134 D C 1.174 177.551 176.300 0.129 0.000 1.156 134 D CA -0.515 53.586 54.000 0.170 0.000 0.896 134 D CB 0.589 41.430 40.800 0.068 0.000 1.028 134 D HN -0.102 nan 8.370 nan 0.000 0.509 135 L N 4.812 126.029 121.223 -0.010 0.000 2.013 135 L HA -0.211 4.127 4.340 -0.004 0.000 0.212 135 L C 1.999 178.713 176.870 -0.259 0.000 1.073 135 L CA 1.737 56.321 54.840 -0.428 0.000 0.753 135 L CB -0.354 41.516 42.059 -0.315 0.000 0.890 135 L HN 0.320 nan 8.230 nan 0.000 0.432 136 V N -0.674 119.169 119.914 -0.119 0.000 2.407 136 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 136 V C 2.456 178.511 176.094 -0.065 0.000 1.055 136 V CA 1.737 63.987 62.300 -0.084 0.000 1.049 136 V CB -0.647 31.148 31.823 -0.047 0.000 0.662 136 V HN 0.520 nan 8.190 nan 0.000 0.455 137 L N 0.723 121.922 121.223 -0.039 0.000 2.093 137 L HA -0.008 4.330 4.340 -0.004 0.000 0.208 137 L C 2.414 179.275 176.870 -0.016 0.000 1.085 137 L CA 2.121 56.952 54.840 -0.014 0.000 0.755 137 L CB -0.707 41.358 42.059 0.009 0.000 0.904 137 L HN 0.211 nan 8.230 nan 0.000 0.435 138 A N -0.925 121.871 122.820 -0.040 0.000 2.015 138 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 138 A C 2.288 179.830 177.584 -0.071 0.000 1.163 138 A CA 1.452 53.467 52.037 -0.037 0.000 0.646 138 A CB -0.433 18.485 19.000 -0.136 0.000 0.806 138 A HN 0.430 nan 8.150 nan 0.000 0.448 139 K N -0.506 119.831 120.400 -0.106 0.000 2.103 139 K HA -0.036 4.281 4.320 -0.004 0.000 0.204 139 K C 2.221 178.799 176.600 -0.036 0.000 1.052 139 K CA 0.811 57.051 56.287 -0.078 0.000 0.945 139 K CB -0.168 32.278 32.500 -0.090 0.000 0.722 139 K HN 0.433 nan 8.250 nan 0.000 0.443 140 R N 0.889 121.373 120.500 -0.028 0.000 2.062 140 R HA -0.035 4.302 4.340 -0.004 0.000 0.231 140 R C 2.515 178.817 176.300 0.004 0.000 1.136 140 R CA 0.955 57.049 56.100 -0.010 0.000 0.948 140 R CB -0.605 29.690 30.300 -0.008 0.000 0.845 140 R HN 0.122 nan 8.270 nan 0.000 0.430 141 L N 0.535 121.764 121.223 0.009 0.000 2.021 141 L HA -0.277 4.060 4.340 -0.004 0.000 0.215 141 L C 2.721 179.610 176.870 0.031 0.000 1.074 141 L CA 1.632 56.487 54.840 0.026 0.000 0.760 141 L CB -0.663 41.419 42.059 0.037 0.000 0.889 141 L HN 0.294 nan 8.230 nan 0.000 0.433 142 A N -0.429 122.404 122.820 0.023 0.000 1.933 142 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 142 A C 2.464 180.062 177.584 0.024 0.000 1.175 142 A CA 1.780 53.833 52.037 0.027 0.000 0.628 142 A CB -0.667 18.340 19.000 0.012 0.000 0.814 142 A HN 0.456 nan 8.150 nan 0.000 0.444 143 A N -0.512 122.316 122.820 0.014 0.000 1.968 143 A HA 0.078 4.395 4.320 -0.004 0.000 0.217 143 A C 2.093 179.689 177.584 0.021 0.000 1.169 143 A CA 1.201 53.246 52.037 0.013 0.000 0.638 143 A CB -0.460 18.543 19.000 0.005 0.000 0.812 143 A HN 0.467 nan 8.150 nan 0.000 0.446 144 L N -1.444 119.793 121.223 0.025 0.000 2.141 144 L HA 0.046 4.383 4.340 -0.004 0.000 0.209 144 L C 1.475 178.369 176.870 0.040 0.000 1.094 144 L CA 0.991 55.850 54.840 0.031 0.000 0.763 144 L CB -0.344 41.734 42.059 0.032 0.000 0.908 144 L HN 0.624 nan 8.230 nan 0.000 0.437 145 G N 0.853 109.680 108.800 0.045 0.000 2.629 145 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.154 145 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.154 145 G C 0.069 175.012 174.900 0.071 0.000 1.077 145 G CA -0.087 45.046 45.100 0.055 0.000 0.831 145 G HN 0.250 nan 8.290 nan 0.000 0.495 146 T N -1.881 112.716 114.554 0.071 0.000 2.806 146 T HA 0.713 5.060 4.350 -0.004 0.000 0.290 146 T C 1.521 176.280 174.700 0.099 0.000 0.966 146 T CA 0.543 62.695 62.100 0.087 0.000 1.060 146 T CB 1.982 70.898 68.868 0.080 0.000 0.927 146 T HN 1.473 nan 8.240 nan 0.000 0.485 147 A N 3.058 125.948 122.820 0.118 0.000 2.121 147 A HA 0.281 4.599 4.320 -0.004 0.000 0.218 147 A C 1.257 178.928 177.584 0.145 0.000 1.154 147 A CA 0.652 52.767 52.037 0.130 0.000 0.679 147 A CB -0.350 18.742 19.000 0.154 0.000 0.795 147 A HN 0.852 nan 8.150 nan 0.000 0.458 148 T N -2.157 112.478 114.554 0.135 0.000 2.843 148 T HA 0.504 4.852 4.350 -0.004 0.000 0.302 148 T C -1.660 173.114 174.700 0.122 0.000 1.232 148 T CA -0.291 61.896 62.100 0.146 0.000 1.009 148 T CB 1.840 70.801 68.868 0.156 0.000 1.254 148 T HN 0.034 nan 8.240 nan 0.000 0.504 149 V N 3.663 123.655 119.914 0.129 0.000 2.525 149 V HA 0.578 4.695 4.120 -0.004 0.000 0.299 149 V C -0.848 175.312 176.094 0.109 0.000 1.034 149 V CA -0.534 61.850 62.300 0.140 0.000 0.863 149 V CB 1.657 33.598 31.823 0.196 0.000 0.999 149 V HN 0.840 nan 8.190 nan 0.000 0.423 150 M N 8.733 128.377 119.600 0.073 0.000 2.066 150 M HA 0.356 4.833 4.480 -0.004 0.000 0.264 150 M C -2.848 173.425 176.300 -0.045 0.000 0.886 150 M CA -1.535 53.778 55.300 0.021 0.000 0.810 150 M CB 1.839 34.481 32.600 0.069 0.000 1.451 150 M HN 0.337 nan 8.290 nan 0.000 0.373 151 P HA 0.257 nan 4.420 nan 0.000 0.275 151 P C -0.878 176.303 177.300 -0.199 0.000 1.228 151 P CA -0.534 62.395 63.100 -0.285 0.000 0.786 151 P CB 0.581 31.899 31.700 -0.638 0.000 0.927 152 L N 0.254 121.376 121.223 -0.169 0.000 2.418 152 L HA 0.640 4.977 4.340 -0.004 0.000 0.265 152 L C 1.467 178.281 176.870 -0.093 0.000 1.143 152 L CA -0.169 54.632 54.840 -0.065 0.000 0.809 152 L CB -0.655 41.397 42.059 -0.011 0.000 1.124 152 L HN 0.371 nan 8.230 nan 0.000 0.456 153 A N 1.510 124.297 122.820 -0.054 0.000 2.016 153 A HA 0.661 4.978 4.320 -0.004 0.000 0.217 153 A C 1.110 178.685 177.584 -0.015 0.000 1.162 153 A CA 1.123 53.132 52.037 -0.047 0.000 0.662 153 A CB -0.455 18.530 19.000 -0.026 0.000 0.812 153 A HN 1.296 nan 8.150 nan 0.000 0.450 154 A N -2.135 120.678 122.820 -0.013 0.000 2.511 154 A HA 0.603 4.920 4.320 -0.004 0.000 0.293 154 A C -3.193 174.351 177.584 -0.066 0.000 1.098 154 A CA -1.171 50.866 52.037 0.001 0.000 0.643 154 A CB -0.208 18.823 19.000 0.052 0.000 1.302 154 A HN -0.069 nan 8.150 nan 0.000 0.446 155 P HA 0.236 nan 4.420 nan 0.000 0.265 155 P C -0.173 177.009 177.300 -0.197 0.000 1.193 155 P CA 0.331 63.352 63.100 -0.132 0.000 0.765 155 P CB 0.015 31.623 31.700 -0.153 0.000 0.823 156 I N 1.816 122.334 120.570 -0.086 0.000 2.948 156 I HA -0.128 4.040 4.170 -0.004 0.000 0.303 156 I C 1.830 177.835 176.117 -0.187 0.000 1.224 156 I CA 1.334 62.561 61.300 -0.120 0.000 1.442 156 I CB -0.727 37.212 38.000 -0.101 0.000 1.328 156 I HN 0.751 nan 8.210 nan 0.000 0.578 157 G N 3.805 112.494 108.800 -0.185 0.000 2.328 157 G HA2 -0.391 3.566 3.960 -0.004 0.000 0.256 157 G HA3 -0.391 3.566 3.960 -0.004 0.000 0.256 157 G C 1.189 175.935 174.900 -0.257 0.000 1.014 157 G CA 0.926 45.914 45.100 -0.188 0.000 0.620 157 G HN 0.779 nan 8.290 nan 0.000 0.530 158 S N 0.172 115.614 115.700 -0.431 0.000 2.359 158 S HA 0.192 4.659 4.470 -0.004 0.000 0.222 158 S C 2.696 176.957 174.600 -0.565 0.000 1.038 158 S CA 2.183 59.893 58.200 -0.816 0.000 1.051 158 S CB -0.924 61.354 63.200 -1.537 0.000 0.944 158 S HN 2.561 nan 8.310 nan 0.000 0.433 159 G N -0.547 108.049 108.800 -0.339 0.000 2.137 159 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.237 159 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.237 159 G C 0.241 175.256 174.900 0.191 0.000 1.002 159 G CA 0.331 45.418 45.100 -0.022 0.000 0.702 159 G HN 0.464 nan 8.290 nan 0.000 0.515 160 W N 0.107 121.431 121.300 0.041 0.000 2.518 160 W HA 0.424 5.080 4.660 -0.006 0.000 0.273 160 W C 1.672 178.100 176.519 -0.152 0.000 1.247 160 W CA 1.359 58.697 57.345 -0.012 0.000 1.288 160 W CB -0.702 28.740 29.460 -0.030 0.000 1.107 160 W HN 1.351 nan 8.180 nan 0.000 0.586 161 G N -0.618 108.182 108.800 0.001 0.000 2.384 161 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.200 161 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.200 161 G C -1.110 173.670 174.900 -0.199 0.000 1.205 161 G CA -0.416 44.358 45.100 -0.543 0.000 1.116 161 G HN -0.081 nan 8.290 nan 0.000 0.547 162 V N 2.389 122.162 119.914 -0.235 0.000 2.174 162 V HA 0.323 4.440 4.120 -0.004 0.000 0.259 162 V C 1.325 177.388 176.094 -0.052 0.000 1.261 162 V CA -0.223 62.024 62.300 -0.089 0.000 1.137 162 V CB 0.564 32.348 31.823 -0.064 0.000 1.290 162 V HN 0.561 nan 8.190 nan 0.000 0.486 163 R N 1.593 122.091 120.500 -0.005 0.000 2.313 163 R HA 0.032 4.369 4.340 -0.004 0.000 0.199 163 R C 1.507 177.808 176.300 0.002 0.000 0.958 163 R CA 0.664 56.774 56.100 0.017 0.000 1.047 163 R CB -0.357 30.001 30.300 0.097 0.000 0.955 163 R HN 0.753 nan 8.270 nan 0.000 0.481 164 T N -3.233 111.309 114.554 -0.019 0.000 3.215 164 T HA 0.174 4.522 4.350 -0.004 0.000 0.271 164 T C 1.435 176.114 174.700 -0.036 0.000 1.012 164 T CA -0.524 61.556 62.100 -0.033 0.000 0.899 164 T CB 0.376 69.204 68.868 -0.067 0.000 1.089 164 T HN -0.149 nan 8.240 nan 0.000 0.552 165 R N 2.559 123.043 120.500 -0.027 0.000 2.119 165 R HA 0.001 4.339 4.340 -0.004 0.000 0.246 165 R C 2.287 178.584 176.300 -0.004 0.000 1.146 165 R CA 2.170 58.258 56.100 -0.020 0.000 0.962 165 R CB -1.231 29.059 30.300 -0.016 0.000 0.863 165 R HN 0.513 nan 8.270 nan 0.000 0.442 166 A N 0.070 122.891 122.820 0.001 0.000 1.877 166 A HA -0.062 4.255 4.320 -0.004 0.000 0.216 166 A C 2.359 179.964 177.584 0.035 0.000 1.186 166 A CA 1.570 53.615 52.037 0.015 0.000 0.620 166 A CB -0.533 18.472 19.000 0.009 0.000 0.822 166 A HN 0.355 nan 8.150 nan 0.000 0.443 167 L N -0.681 120.564 121.223 0.036 0.000 2.131 167 L HA -0.050 4.287 4.340 -0.004 0.000 0.206 167 L C 2.431 179.390 176.870 0.147 0.000 1.087 167 L CA 0.499 55.392 54.840 0.088 0.000 0.767 167 L CB -0.424 41.678 42.059 0.072 0.000 0.917 167 L HN 0.340 nan 8.230 nan 0.000 0.441 168 L N -0.263 120.972 121.223 0.020 0.000 2.131 168 L HA -0.205 4.132 4.340 -0.004 0.000 0.210 168 L C 2.391 179.318 176.870 0.094 0.000 1.092 168 L CA 1.238 56.051 54.840 -0.045 0.000 0.759 168 L CB -0.382 41.602 42.059 -0.125 0.000 0.903 168 L HN 0.343 nan 8.230 nan 0.000 0.435 169 E N 0.028 120.273 120.200 0.076 0.000 2.204 169 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 169 E C 2.321 178.986 176.600 0.109 0.000 0.990 169 E CA 0.764 57.209 56.400 0.075 0.000 0.821 169 E CB 0.046 29.775 29.700 0.049 0.000 0.750 169 E HN 0.482 nan 8.360 nan 0.000 0.477 170 L N -0.312 120.998 121.223 0.146 0.000 2.093 170 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 170 L C 2.136 179.070 176.870 0.107 0.000 1.085 170 L CA 0.915 55.819 54.840 0.106 0.000 0.755 170 L CB -0.475 41.637 42.059 0.087 0.000 0.904 170 L HN 0.152 nan 8.230 nan 0.000 0.435 171 F N 0.610 120.549 119.950 -0.018 0.000 2.095 171 F HA -0.233 4.290 4.527 -0.006 0.000 0.298 171 F C 2.689 178.474 175.800 -0.024 0.000 1.104 171 F CA 1.455 59.442 58.000 -0.022 0.000 1.232 171 F CB -0.821 38.161 39.000 -0.031 0.000 0.987 171 F HN 0.014 nan 8.300 nan 0.000 0.475 172 A N -0.026 122.900 122.820 0.176 0.000 1.902 172 A HA -0.210 4.107 4.320 -0.004 0.000 0.217 172 A C 2.274 179.895 177.584 0.061 0.000 1.181 172 A CA 1.644 53.725 52.037 0.074 0.000 0.623 172 A CB -0.733 18.292 19.000 0.041 0.000 0.818 172 A HN 0.319 nan 8.150 nan 0.000 0.443 173 R N -0.499 120.037 120.500 0.059 0.000 2.200 173 R HA -0.078 4.260 4.340 -0.004 0.000 0.234 173 R C 0.559 176.872 176.300 0.021 0.000 1.127 173 R CA 1.252 57.376 56.100 0.040 0.000 0.989 173 R CB -0.002 30.316 30.300 0.030 0.000 0.869 173 R HN 0.459 nan 8.270 nan 0.000 0.459 174 E N -0.205 119.998 120.200 0.005 0.000 2.569 174 E HA 0.013 4.361 4.350 -0.004 0.000 0.205 174 E C 0.656 177.253 176.600 -0.005 0.000 1.006 174 E CA -0.130 56.257 56.400 -0.022 0.000 0.985 174 E CB 0.713 30.361 29.700 -0.086 0.000 1.060 174 E HN 0.189 nan 8.360 nan 0.000 0.460 175 K N 1.327 121.741 120.400 0.025 0.000 2.107 175 K HA -0.214 4.104 4.320 -0.004 0.000 0.211 175 K C 1.750 178.370 176.600 0.033 0.000 1.049 175 K CA 1.676 57.983 56.287 0.033 0.000 0.927 175 K CB 0.034 32.555 32.500 0.035 0.000 0.714 175 K HN 0.099 nan 8.250 nan 0.000 0.452 176 A N 0.047 122.886 122.820 0.031 0.000 2.209 176 A HA -0.048 4.269 4.320 -0.004 0.000 0.212 176 A C 1.633 179.231 177.584 0.024 0.000 1.158 176 A CA 1.437 53.494 52.037 0.034 0.000 0.742 176 A CB -0.132 18.888 19.000 0.034 0.000 0.790 176 A HN 0.449 nan 8.150 nan 0.000 0.472 177 S N -1.586 114.119 115.700 0.009 0.000 2.629 177 S HA 0.565 5.033 4.470 -0.004 0.000 0.236 177 S C 0.033 174.630 174.600 -0.006 0.000 1.010 177 S CA -0.514 57.685 58.200 -0.001 0.000 0.981 177 S CB -0.326 62.863 63.200 -0.018 0.000 0.919 177 S HN 0.242 nan 8.310 nan 0.000 0.514 178 L N 1.842 123.070 121.223 0.008 0.000 2.301 178 L HA 0.660 4.997 4.340 -0.004 0.000 0.264 178 L C -2.327 174.577 176.870 0.056 0.000 1.016 178 L CA -2.761 52.090 54.840 0.020 0.000 0.821 178 L CB 1.503 43.569 42.059 0.011 0.000 1.346 178 L HN -0.021 nan 8.230 nan 0.000 0.429 179 P HA 0.191 nan 4.420 nan 0.000 0.273 179 P C -2.681 174.694 177.300 0.125 0.000 1.250 179 P CA -1.317 61.846 63.100 0.104 0.000 0.793 179 P CB -0.626 31.140 31.700 0.111 0.000 1.011 180 P HA -0.029 nan 4.420 nan 0.000 0.264 180 P C -0.523 176.842 177.300 0.108 0.000 1.179 180 P CA 0.503 63.702 63.100 0.164 0.000 0.763 180 P CB 0.131 32.045 31.700 0.357 0.000 0.806 181 V N 4.850 124.780 119.914 0.026 0.000 2.370 181 V HA 0.220 4.338 4.120 -0.004 0.000 0.279 181 V C 0.232 176.274 176.094 -0.088 0.000 1.029 181 V CA -0.345 61.967 62.300 0.019 0.000 0.870 181 V CB 1.670 33.527 31.823 0.057 0.000 0.984 181 V HN 0.200 nan 8.190 nan 0.000 0.451 182 V N 5.914 125.794 119.914 -0.058 0.000 2.350 182 V HA 0.323 4.440 4.120 -0.004 0.000 0.285 182 V C -0.000 176.040 176.094 -0.089 0.000 1.014 182 V CA -0.666 61.576 62.300 -0.096 0.000 0.831 182 V CB 1.834 33.638 31.823 -0.033 0.000 1.000 182 V HN 0.617 nan 8.190 nan 0.000 0.433 183 V N 5.450 125.295 119.914 -0.115 0.000 2.470 183 V HA 0.314 4.432 4.120 -0.004 0.000 0.276 183 V C 0.023 176.081 176.094 -0.060 0.000 1.040 183 V CA 0.053 62.294 62.300 -0.099 0.000 1.008 183 V CB 1.006 32.769 31.823 -0.100 0.000 0.990 183 V HN 1.138 nan 8.190 nan 0.000 0.477 184 D N 3.386 123.769 120.400 -0.027 0.000 2.732 184 D HA 0.681 5.319 4.640 -0.004 0.000 0.229 184 D C -0.386 175.925 176.300 0.018 0.000 1.152 184 D CA -0.075 53.915 54.000 -0.016 0.000 0.854 184 D CB 1.858 42.655 40.800 -0.005 0.000 1.590 184 D HN 1.158 nan 8.370 nan 0.000 0.468 185 A N 1.013 123.815 122.820 -0.030 0.000 1.856 185 A HA 0.403 4.720 4.320 -0.004 0.000 0.234 185 A C 0.966 178.537 177.584 -0.022 0.000 1.328 185 A CA 0.882 52.903 52.037 -0.028 0.000 0.673 185 A CB -1.817 17.209 19.000 0.042 0.000 1.190 185 A HN 2.074 nan 8.150 nan 0.000 0.248 186 G N 0.301 109.073 108.800 -0.047 0.000 3.382 186 G HA2 0.164 4.122 3.960 -0.004 0.000 0.214 186 G HA3 0.164 4.122 3.960 -0.004 0.000 0.214 186 G C 0.199 175.121 174.900 0.038 0.000 1.025 186 G CA -0.125 44.951 45.100 -0.041 0.000 0.869 186 G HN 1.474 nan 8.290 nan 0.000 0.458 187 L N 1.906 123.180 121.223 0.085 0.000 2.410 187 L HA 0.538 4.875 4.340 -0.004 0.000 0.273 187 L C 1.545 178.599 176.870 0.306 0.000 1.152 187 L CA 0.643 55.645 54.840 0.270 0.000 0.855 187 L CB 1.111 43.301 42.059 0.218 0.000 1.129 187 L HN 0.237 nan 8.230 nan 0.000 0.463 188 G N 4.253 113.381 108.800 0.547 0.000 2.945 188 G HA2 0.360 4.318 3.960 -0.004 0.000 0.225 188 G HA3 0.360 4.318 3.960 -0.004 0.000 0.225 188 G C 0.081 175.056 174.900 0.125 0.000 1.046 188 G CA -0.033 45.254 45.100 0.311 0.000 0.842 188 G HN 0.359 nan 8.290 nan 0.000 0.543 189 L N -0.180 120.806 121.223 -0.395 0.000 2.434 189 L HA 0.374 4.712 4.340 -0.004 0.000 0.260 189 L C -1.905 174.480 176.870 -0.808 0.000 0.983 189 L CA -2.131 52.295 54.840 -0.691 0.000 0.820 189 L CB 3.255 44.802 42.059 -0.853 0.000 1.361 189 L HN -0.210 nan 8.230 nan 0.000 0.410 190 P HA -0.213 nan 4.420 nan 0.000 0.217 190 P C 1.458 178.538 177.300 -0.368 0.000 1.151 190 P CA 1.671 64.188 63.100 -0.972 0.000 0.849 190 P CB 0.131 31.356 31.700 -0.792 0.000 0.787 191 S N -1.760 113.752 115.700 -0.313 0.000 2.419 191 S HA -0.253 4.214 4.470 -0.004 0.000 0.235 191 S C 1.755 176.391 174.600 0.061 0.000 1.019 191 S CA 1.269 59.410 58.200 -0.099 0.000 0.982 191 S CB -1.806 61.362 63.200 -0.053 0.000 0.789 191 S HN 0.385 nan 8.310 nan 0.000 0.490 192 H N 1.827 120.897 119.070 -0.000 0.000 2.326 192 H HA 0.123 4.677 4.556 -0.003 0.000 0.301 192 H C 2.697 178.059 175.328 0.056 0.000 1.081 192 H CA 0.771 56.846 56.048 0.045 0.000 1.334 192 H CB -0.328 29.488 29.762 0.090 0.000 1.385 192 H HN 0.569 nan 8.280 nan 0.000 0.504 193 A N 1.479 124.430 122.820 0.217 0.000 1.908 193 A HA -0.158 4.159 4.320 -0.004 0.000 0.218 193 A C 2.581 180.212 177.584 0.080 0.000 1.181 193 A CA 1.464 53.604 52.037 0.172 0.000 0.627 193 A CB -0.943 18.235 19.000 0.297 0.000 0.818 193 A HN 0.477 nan 8.150 nan 0.000 0.445 194 A N -0.494 122.354 122.820 0.047 0.000 1.933 194 A HA -0.188 4.129 4.320 -0.004 0.000 0.218 194 A C 2.030 179.633 177.584 0.032 0.000 1.175 194 A CA 1.806 53.858 52.037 0.024 0.000 0.628 194 A CB -0.524 18.477 19.000 0.001 0.000 0.814 194 A HN 0.688 nan 8.150 nan 0.000 0.444 195 E N -0.246 119.984 120.200 0.050 0.000 2.051 195 E HA -0.148 4.199 4.350 -0.004 0.000 0.192 195 E C 1.934 178.545 176.600 0.019 0.000 0.991 195 E CA 1.542 57.967 56.400 0.042 0.000 0.799 195 E CB -0.154 29.582 29.700 0.060 0.000 0.748 195 E HN 0.303 nan 8.360 nan 0.000 0.449 196 V N 1.155 121.077 119.914 0.014 0.000 2.287 196 V HA -0.299 3.818 4.120 -0.004 0.000 0.248 196 V C 2.486 178.540 176.094 -0.066 0.000 1.053 196 V CA 1.698 63.981 62.300 -0.029 0.000 1.027 196 V CB -0.380 31.425 31.823 -0.030 0.000 0.646 196 V HN 0.430 nan 8.190 nan 0.000 0.447 197 M N -0.764 118.802 119.600 -0.057 0.000 2.213 197 M HA -0.176 4.302 4.480 -0.004 0.000 0.263 197 M C 2.056 178.306 176.300 -0.083 0.000 1.062 197 M CA 1.425 56.667 55.300 -0.096 0.000 1.105 197 M CB -1.321 31.248 32.600 -0.051 0.000 1.385 197 M HN 0.432 nan 8.290 nan 0.000 0.417 198 E N 0.096 120.294 120.200 -0.003 0.000 2.265 198 E HA -0.096 4.252 4.350 -0.004 0.000 0.196 198 E C 1.965 178.614 176.600 0.081 0.000 0.996 198 E CA 0.572 57.017 56.400 0.076 0.000 0.832 198 E CB -0.075 29.666 29.700 0.068 0.000 0.756 198 E HN 0.463 nan 8.360 nan 0.000 0.491 199 L N -1.032 120.172 121.223 -0.032 0.000 2.395 199 L HA 0.031 4.369 4.340 -0.004 0.000 0.218 199 L C 1.576 178.323 176.870 -0.205 0.000 1.130 199 L CA 0.688 55.506 54.840 -0.038 0.000 0.826 199 L CB -0.013 42.016 42.059 -0.051 0.000 0.941 199 L HN 0.370 nan 8.230 nan 0.000 0.451 200 G N -0.277 108.165 108.800 -0.596 0.000 2.179 200 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.220 200 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.220 200 G C 0.297 174.834 174.900 -0.606 0.000 0.990 200 G CA -0.377 43.945 45.100 -1.298 0.000 0.646 200 G HN 0.157 nan 8.290 nan 0.000 0.517 201 L N 0.402 121.416 121.223 -0.348 0.000 2.482 201 L HA 0.278 4.616 4.340 -0.004 0.000 0.273 201 L C 1.586 178.279 176.870 -0.296 0.000 1.228 201 L CA 0.340 55.037 54.840 -0.238 0.000 0.827 201 L CB 0.257 42.211 42.059 -0.174 0.000 1.099 201 L HN 0.106 nan 8.230 nan 0.000 0.494 202 D N 0.273 120.496 120.400 -0.295 0.000 2.120 202 D HA 0.145 4.783 4.640 -0.004 0.000 0.202 202 D C 0.325 176.225 176.300 -0.666 0.000 0.972 202 D CA 1.292 55.018 54.000 -0.457 0.000 0.837 202 D CB 0.298 40.837 40.800 -0.435 0.000 0.989 202 D HN 0.644 nan 8.370 nan 0.000 0.469 203 A N -0.830 121.659 122.820 -0.552 0.000 2.568 203 A HA 0.664 4.981 4.320 -0.004 0.000 0.291 203 A C -1.705 175.728 177.584 -0.251 0.000 1.159 203 A CA -0.603 51.138 52.037 -0.493 0.000 0.679 203 A CB 1.231 19.779 19.000 -0.753 0.000 1.285 203 A HN -0.087 nan 8.150 nan 0.000 0.428 204 V N 0.102 119.920 119.914 -0.160 0.000 2.841 204 V HA 0.580 4.697 4.120 -0.004 0.000 0.310 204 V C -1.037 175.008 176.094 -0.080 0.000 1.090 204 V CA -0.377 61.867 62.300 -0.095 0.000 0.930 204 V CB 1.839 33.634 31.823 -0.047 0.000 1.014 204 V HN 0.798 nan 8.190 nan 0.000 0.425 205 L N 4.689 125.861 121.223 -0.085 0.000 2.318 205 L HA 0.662 5.000 4.340 -0.004 0.000 0.277 205 L C -1.066 175.716 176.870 -0.148 0.000 1.008 205 L CA -0.347 54.435 54.840 -0.097 0.000 0.846 205 L CB 1.381 43.395 42.059 -0.076 0.000 1.220 205 L HN 0.481 nan 8.230 nan 0.000 0.423 206 V N 5.351 125.131 119.914 -0.223 0.000 2.427 206 V HA 0.330 4.448 4.120 -0.004 0.000 0.286 206 V C 0.165 176.102 176.094 -0.262 0.000 1.034 206 V CA -0.236 61.854 62.300 -0.350 0.000 0.893 206 V CB 1.548 32.919 31.823 -0.752 0.000 0.982 206 V HN 0.903 nan 8.190 nan 0.000 0.452 207 N N 2.402 120.966 118.700 -0.227 0.000 3.261 207 N HA -0.031 4.707 4.740 -0.004 0.000 0.217 207 N C 1.435 176.821 175.510 -0.206 0.000 1.152 207 N CA 0.619 53.565 53.050 -0.172 0.000 1.153 207 N CB 0.649 39.047 38.487 -0.149 0.000 1.474 207 N HN 0.566 nan 8.380 nan 0.000 0.577 208 T N 1.249 115.688 114.554 -0.193 0.000 2.635 208 T HA -0.121 4.226 4.350 -0.004 0.000 0.267 208 T C 1.941 176.543 174.700 -0.164 0.000 1.040 208 T CA 1.585 63.571 62.100 -0.191 0.000 1.156 208 T CB -0.693 68.085 68.868 -0.151 0.000 0.863 208 T HN 0.488 nan 8.240 nan 0.000 0.430 209 A N 0.704 123.452 122.820 -0.121 0.000 1.997 209 A HA -0.122 4.195 4.320 -0.004 0.000 0.221 209 A C 2.267 179.866 177.584 0.024 0.000 1.172 209 A CA 1.510 53.543 52.037 -0.008 0.000 0.645 209 A CB -0.798 18.254 19.000 0.088 0.000 0.813 209 A HN 0.578 nan 8.150 nan 0.000 0.454 210 I N -1.202 119.318 120.570 -0.083 0.000 2.296 210 I HA -0.103 4.064 4.170 -0.004 0.000 0.242 210 I C 2.960 179.015 176.117 -0.103 0.000 1.087 210 I CA 0.788 62.081 61.300 -0.011 0.000 1.393 210 I CB -0.417 37.576 38.000 -0.010 0.000 1.093 210 I HN 0.309 nan 8.210 nan 0.000 0.421 211 A N 0.364 122.973 122.820 -0.351 0.000 1.908 211 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 211 A C 2.004 179.382 177.584 -0.344 0.000 1.181 211 A CA 1.558 53.174 52.037 -0.702 0.000 0.627 211 A CB -0.448 17.847 19.000 -1.176 0.000 0.818 211 A HN 0.360 nan 8.150 nan 0.000 0.445 212 E N 0.106 120.170 120.200 -0.227 0.000 2.512 212 E HA 0.212 4.560 4.350 -0.004 0.000 0.195 212 E C 0.625 177.184 176.600 -0.068 0.000 1.083 212 E CA 0.502 56.822 56.400 -0.133 0.000 0.873 212 E CB -0.424 29.213 29.700 -0.106 0.000 0.897 212 E HN 0.567 nan 8.360 nan 0.000 0.514 213 A N 0.971 123.761 122.820 -0.049 0.000 2.340 213 A HA 0.097 4.414 4.320 -0.004 0.000 0.268 213 A C 1.320 178.903 177.584 -0.003 0.000 1.100 213 A CA -0.400 51.634 52.037 -0.005 0.000 0.803 213 A CB 0.648 19.666 19.000 0.030 0.000 1.043 213 A HN -0.054 nan 8.150 nan 0.000 0.488 214 Q N 0.148 119.950 119.800 0.003 0.000 2.152 214 Q HA -0.151 4.187 4.340 -0.004 0.000 0.206 214 Q C -0.320 175.688 176.000 0.014 0.000 0.985 214 Q CA 1.624 57.430 55.803 0.005 0.000 0.863 214 Q CB 0.025 28.766 28.738 0.005 0.000 0.904 214 Q HN 0.775 nan 8.270 nan 0.000 0.422 215 D N -1.086 119.328 120.400 0.022 0.000 2.400 215 D HA 0.194 4.831 4.640 -0.004 0.000 0.272 215 D C -2.021 174.311 176.300 0.053 0.000 1.220 215 D CA -2.192 51.828 54.000 0.034 0.000 0.897 215 D CB 1.204 42.020 40.800 0.026 0.000 1.134 215 D HN -0.188 nan 8.370 nan 0.000 0.507 216 P HA -0.115 nan 4.420 nan 0.000 0.216 216 P C -1.611 175.763 177.300 0.122 0.000 1.154 216 P CA 1.187 64.356 63.100 0.115 0.000 0.865 216 P CB -0.345 31.473 31.700 0.195 0.000 0.789 217 P HA -0.072 nan 4.420 nan 0.000 0.216 217 P C 1.523 178.863 177.300 0.067 0.000 1.153 217 P CA 1.786 64.930 63.100 0.073 0.000 0.844 217 P CB -0.612 31.117 31.700 0.049 0.000 0.787 218 A N -0.886 121.967 122.820 0.055 0.000 1.933 218 A HA -0.207 4.110 4.320 -0.004 0.000 0.218 218 A C 2.211 179.827 177.584 0.055 0.000 1.175 218 A CA 1.952 54.015 52.037 0.043 0.000 0.628 218 A CB -1.433 17.584 19.000 0.028 0.000 0.814 218 A HN 0.097 nan 8.150 nan 0.000 0.444 219 M N 0.068 119.716 119.600 0.080 0.000 2.175 219 M HA 0.063 4.541 4.480 -0.004 0.000 0.264 219 M C 2.139 178.570 176.300 0.218 0.000 1.063 219 M CA 1.427 56.802 55.300 0.124 0.000 1.119 219 M CB -0.668 32.025 32.600 0.156 0.000 1.377 219 M HN 0.375 nan 8.290 nan 0.000 0.415 220 A N -0.707 122.222 122.820 0.182 0.000 1.940 220 A HA -0.223 4.094 4.320 -0.004 0.000 0.219 220 A C 2.172 179.851 177.584 0.157 0.000 1.176 220 A CA 2.060 54.204 52.037 0.178 0.000 0.631 220 A CB -0.889 18.181 19.000 0.118 0.000 0.814 220 A HN 0.666 nan 8.150 nan 0.000 0.446 221 E N -0.500 119.763 120.200 0.105 0.000 2.107 221 E HA -0.027 4.320 4.350 -0.004 0.000 0.191 221 E C 2.186 178.822 176.600 0.060 0.000 0.982 221 E CA 0.693 57.137 56.400 0.073 0.000 0.809 221 E CB -0.171 29.557 29.700 0.046 0.000 0.756 221 E HN 0.568 nan 8.360 nan 0.000 0.459 222 A N 0.372 123.216 122.820 0.040 0.000 1.902 222 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 222 A C 1.829 179.366 177.584 -0.078 0.000 1.181 222 A CA 1.042 53.049 52.037 -0.050 0.000 0.623 222 A CB -0.747 18.181 19.000 -0.121 0.000 0.818 222 A HN 0.296 nan 8.150 nan 0.000 0.443 223 F N -0.303 119.639 119.950 -0.014 0.000 2.234 223 F HA -0.041 4.483 4.527 -0.005 0.000 0.299 223 F C 2.424 178.220 175.800 -0.006 0.000 1.087 223 F CA 1.519 59.509 58.000 -0.016 0.000 1.340 223 F CB -0.172 38.820 39.000 -0.013 0.000 1.031 223 F HN 0.187 nan 8.300 nan 0.000 0.500 224 R N 0.486 121.098 120.500 0.186 0.000 2.073 224 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 224 R C 2.152 178.496 176.300 0.074 0.000 1.134 224 R CA 1.500 57.670 56.100 0.116 0.000 0.952 224 R CB -0.549 29.805 30.300 0.090 0.000 0.850 224 R HN 0.295 nan 8.270 nan 0.000 0.433 225 L N 0.339 121.589 121.223 0.046 0.000 2.046 225 L HA -0.118 4.220 4.340 -0.004 0.000 0.208 225 L C 2.770 179.645 176.870 0.009 0.000 1.077 225 L CA 1.302 56.154 54.840 0.020 0.000 0.747 225 L CB -0.545 41.515 42.059 0.001 0.000 0.896 225 L HN 0.316 nan 8.230 nan 0.000 0.432 226 A N -0.316 122.498 122.820 -0.011 0.000 1.908 226 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 226 A C 2.323 179.916 177.584 0.016 0.000 1.181 226 A CA 2.004 54.024 52.037 -0.028 0.000 0.627 226 A CB -0.872 18.066 19.000 -0.103 0.000 0.818 226 A HN 0.208 nan 8.150 nan 0.000 0.445 227 V N -0.085 119.860 119.914 0.051 0.000 2.358 227 V HA -0.247 3.870 4.120 -0.004 0.000 0.246 227 V C 2.392 178.502 176.094 0.028 0.000 1.047 227 V CA 2.236 64.563 62.300 0.045 0.000 1.035 227 V CB -0.833 31.027 31.823 0.061 0.000 0.658 227 V HN 0.639 nan 8.190 nan 0.000 0.452 228 E N 0.379 120.600 120.200 0.035 0.000 2.047 228 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 228 E C 2.373 178.992 176.600 0.032 0.000 0.987 228 E CA 1.270 57.691 56.400 0.035 0.000 0.799 228 E CB -0.374 29.349 29.700 0.038 0.000 0.752 228 E HN 0.580 nan 8.360 nan 0.000 0.449 229 A N 1.333 124.168 122.820 0.024 0.000 1.865 229 A HA -0.168 4.149 4.320 -0.004 0.000 0.217 229 A C 2.448 180.050 177.584 0.031 0.000 1.191 229 A CA 1.978 54.028 52.037 0.022 0.000 0.623 229 A CB -1.415 17.590 19.000 0.008 0.000 0.826 229 A HN 0.377 nan 8.150 nan 0.000 0.444 230 G N -0.524 108.293 108.800 0.027 0.000 2.459 230 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.217 230 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.217 230 G C 1.709 176.645 174.900 0.058 0.000 1.183 230 G CA 1.480 46.602 45.100 0.035 0.000 0.776 230 G HN 0.537 nan 8.290 nan 0.000 0.552 231 R N 0.912 121.438 120.500 0.043 0.000 2.083 231 R HA -0.020 4.317 4.340 -0.004 0.000 0.237 231 R C 2.488 178.863 176.300 0.125 0.000 1.137 231 R CA 1.906 58.046 56.100 0.067 0.000 0.951 231 R CB -0.540 29.778 30.300 0.030 0.000 0.851 231 R HN 0.351 nan 8.270 nan 0.000 0.434 232 K N -0.422 120.027 120.400 0.081 0.000 2.097 232 K HA -0.061 4.256 4.320 -0.004 0.000 0.206 232 K C 2.030 178.667 176.600 0.062 0.000 1.049 232 K CA 1.286 57.613 56.287 0.067 0.000 0.933 232 K CB -0.192 32.334 32.500 0.043 0.000 0.717 232 K HN 0.291 nan 8.250 nan 0.000 0.442 233 A N 1.012 123.874 122.820 0.070 0.000 1.858 233 A HA -0.223 4.094 4.320 -0.004 0.000 0.216 233 A C 2.075 179.701 177.584 0.071 0.000 1.190 233 A CA 1.452 53.524 52.037 0.057 0.000 0.617 233 A CB -0.907 18.129 19.000 0.059 0.000 0.827 233 A HN 0.451 nan 8.150 nan 0.000 0.443 234 Y N 0.533 120.833 120.300 0.000 0.000 2.193 234 Y HA -0.184 4.363 4.550 -0.004 0.000 0.285 234 Y C 1.844 177.746 175.900 0.004 0.000 1.166 234 Y CA 1.931 60.031 58.100 0.000 0.000 1.181 234 Y CB -0.268 38.189 38.460 -0.005 0.000 0.976 234 Y HN 0.212 nan 8.280 nan 0.000 0.520 235 L N -0.467 120.713 121.223 -0.072 0.000 2.217 235 L HA -0.065 4.273 4.340 -0.004 0.000 0.211 235 L C 2.541 179.331 176.870 -0.133 0.000 1.107 235 L CA 0.859 55.612 54.840 -0.145 0.000 0.783 235 L CB -0.650 41.422 42.059 0.021 0.000 0.919 235 L HN 0.343 nan 8.230 nan 0.000 0.442 236 A N -0.132 122.641 122.820 -0.079 0.000 2.208 236 A HA 0.285 4.603 4.320 -0.004 0.000 0.209 236 A C 1.305 178.843 177.584 -0.077 0.000 1.161 236 A CA 0.650 52.652 52.037 -0.058 0.000 0.782 236 A CB -0.442 18.544 19.000 -0.024 0.000 0.816 236 A HN 0.430 nan 8.150 nan 0.000 0.477 237 G N 0.517 109.243 108.800 -0.124 0.000 2.815 237 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.234 237 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.234 237 G C -2.183 172.683 174.900 -0.056 0.000 0.971 237 G CA -0.307 44.726 45.100 -0.112 0.000 1.124 237 G HN 0.393 nan 8.290 nan 0.000 0.435 238 P HA 0.418 nan 4.420 nan 0.000 0.270 238 P C 1.127 178.421 177.300 -0.009 0.000 1.223 238 P CA -0.440 62.654 63.100 -0.010 0.000 0.785 238 P CB 0.411 32.117 31.700 0.011 0.000 0.923 239 M N 0.297 119.895 119.600 -0.004 0.000 2.207 239 M HA 0.224 4.701 4.480 -0.004 0.000 0.311 239 M C -0.018 176.282 176.300 0.000 0.000 1.127 239 M CA 0.367 55.665 55.300 -0.003 0.000 1.181 239 M CB 0.442 33.041 32.600 -0.001 0.000 1.409 239 M HN 0.101 nan 8.290 nan 0.000 0.461 240 R N 1.975 122.475 120.500 -0.000 0.000 2.234 240 R HA 0.481 4.818 4.340 -0.004 0.000 0.324 240 R C -2.012 174.290 176.300 0.003 0.000 1.054 240 R CA -1.432 54.669 56.100 0.002 0.000 0.912 240 R CB 0.092 30.392 30.300 0.000 0.000 1.030 240 R HN 0.648 nan 8.270 nan 0.000 0.455 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.103 63.100 0.005 0.000 0.800 241 P CB 0.000 31.704 31.700 0.006 0.000 0.726