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 3cjt_1_G DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGXXXG DATA SEQUENCE TGHAETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 0.000 176.447 176.300 0.245 0.000 1.140 1 M CA 0.000 55.486 55.300 0.309 0.000 0.988 1 M CB 0.000 32.773 32.600 0.289 0.000 1.302 2 W N 1.716 123.197 121.300 0.301 0.000 2.706 2 W HA 0.779 5.431 4.660 -0.013 0.000 0.346 2 W C -1.065 175.686 176.519 0.386 0.000 1.071 2 W CA -0.502 57.036 57.345 0.323 0.000 1.206 2 W CB 1.716 31.330 29.460 0.258 0.000 1.413 2 W HN 0.413 nan 8.180 nan 0.000 0.542 3 V N 3.366 123.522 119.914 0.405 0.000 2.604 3 V HA 0.433 4.545 4.120 -0.013 0.000 0.305 3 V C -1.802 174.247 176.094 -0.075 0.000 1.043 3 V CA -1.011 61.249 62.300 -0.068 0.000 0.888 3 V CB 1.403 32.845 31.823 -0.635 0.000 0.995 3 V HN 0.385 nan 8.190 nan 0.000 0.429 4 Y N 6.975 126.978 120.300 -0.494 0.000 2.434 4 Y HA 0.583 5.125 4.550 -0.013 0.000 0.341 4 Y C 0.434 175.948 175.900 -0.643 0.000 0.965 4 Y CA -0.697 56.855 58.100 -0.913 0.000 1.205 4 Y CB 0.714 38.473 38.460 -1.168 0.000 1.121 4 Y HN 0.592 nan 8.280 nan 0.000 0.507 5 R N 6.530 126.474 120.500 -0.926 0.000 2.221 5 R HA 0.559 4.891 4.340 -0.013 0.000 0.327 5 R C -1.380 174.491 176.300 -0.715 0.000 1.033 5 R CA -0.520 55.108 56.100 -0.786 0.000 0.887 5 R CB 0.899 30.738 30.300 -0.768 0.000 1.057 5 R HN 0.631 nan 8.270 nan 0.000 0.455 6 L N 3.014 123.962 121.223 -0.459 0.000 2.386 6 L HA 0.418 4.750 4.340 -0.013 0.000 0.271 6 L C -0.458 176.314 176.870 -0.163 0.000 0.993 6 L CA -1.055 53.585 54.840 -0.333 0.000 0.819 6 L CB 2.047 43.941 42.059 -0.275 0.000 1.294 6 L HN 0.313 nan 8.230 nan 0.000 0.414 7 K N 1.842 122.162 120.400 -0.132 0.000 2.368 7 K HA 0.654 4.967 4.320 -0.013 0.000 0.282 7 K C 0.208 176.774 176.600 -0.057 0.000 1.035 7 K CA 0.492 56.733 56.287 -0.076 0.000 0.973 7 K CB 0.978 33.438 32.500 -0.066 0.000 0.957 7 K HN 0.789 nan 8.250 nan 0.000 0.474 8 G N 0.792 109.567 108.800 -0.041 0.000 2.440 8 G HA2 -0.070 3.882 3.960 -0.013 0.000 0.684 8 G HA3 -0.070 3.882 3.960 -0.013 0.000 0.684 8 G C -0.463 174.420 174.900 -0.028 0.000 1.309 8 G CA -0.624 44.456 45.100 -0.033 0.000 0.931 8 G HN 0.687 nan 8.290 nan 0.000 0.612 9 T N -0.871 113.670 114.554 -0.021 0.000 2.816 9 T HA 0.586 4.928 4.350 -0.013 0.000 0.282 9 T C 2.027 176.725 174.700 -0.004 0.000 0.993 9 T CA 0.015 62.106 62.100 -0.014 0.000 0.994 9 T CB 1.130 69.991 68.868 -0.012 0.000 1.025 9 T HN 0.804 nan 8.240 nan 0.000 0.529 10 L N 0.180 121.410 121.223 0.011 0.000 2.042 10 L HA -0.109 4.223 4.340 -0.013 0.000 0.210 10 L C 3.113 179.994 176.870 0.018 0.000 1.076 10 L CA 1.585 56.441 54.840 0.026 0.000 0.749 10 L CB -0.632 41.456 42.059 0.048 0.000 0.893 10 L HN 0.780 nan 8.230 nan 0.000 0.432 11 E N -0.012 120.196 120.200 0.013 0.000 2.106 11 E HA -0.197 4.145 4.350 -0.013 0.000 0.192 11 E C 2.254 178.856 176.600 0.004 0.000 0.984 11 E CA 1.272 57.678 56.400 0.010 0.000 0.806 11 E CB -0.048 29.656 29.700 0.007 0.000 0.750 11 E HN 0.522 nan 8.360 nan 0.000 0.458 12 A N 0.823 123.642 122.820 -0.001 0.000 1.970 12 A HA -0.015 4.297 4.320 -0.013 0.000 0.216 12 A C 1.971 179.550 177.584 -0.009 0.000 1.170 12 A CA 0.555 52.589 52.037 -0.005 0.000 0.645 12 A CB -0.172 18.823 19.000 -0.009 0.000 0.816 12 A HN 0.115 nan 8.150 nan 0.000 0.447 13 L N -0.192 121.022 121.223 -0.014 0.000 2.629 13 L HA 0.044 4.376 4.340 -0.013 0.000 0.230 13 L C 1.541 178.395 176.870 -0.027 0.000 1.151 13 L CA 0.225 55.046 54.840 -0.031 0.000 0.924 13 L CB -0.187 41.844 42.059 -0.047 0.000 1.137 13 L HN 0.336 nan 8.230 nan 0.000 0.457 14 D N 1.703 122.099 120.400 -0.006 0.000 2.133 14 D HA -0.190 4.442 4.640 -0.013 0.000 0.192 14 D C -0.491 175.811 176.300 0.003 0.000 1.001 14 D CA 1.791 55.795 54.000 0.007 0.000 0.844 14 D CB -0.470 40.337 40.800 0.012 0.000 0.944 14 D HN 0.151 nan 8.370 nan 0.000 0.447 15 P HA -0.071 nan 4.420 nan 0.000 0.216 15 P C 1.597 178.893 177.300 -0.007 0.000 1.150 15 P CA 1.316 64.421 63.100 0.008 0.000 0.837 15 P CB -0.286 31.424 31.700 0.017 0.000 0.786 16 I N -5.767 114.760 120.570 -0.072 0.000 3.860 16 I HA 0.081 4.243 4.170 -0.013 0.000 0.319 16 I C 1.723 177.702 176.117 -0.230 0.000 1.279 16 I CA 0.358 61.527 61.300 -0.217 0.000 1.220 16 I CB -0.657 37.049 38.000 -0.490 0.000 1.027 16 I HN -0.212 nan 8.210 nan 0.000 0.428 17 L N 1.302 122.475 121.223 -0.083 0.000 2.046 17 L HA -0.010 4.322 4.340 -0.013 0.000 0.208 17 L C -0.076 176.877 176.870 0.138 0.000 1.077 17 L CA 1.419 56.263 54.840 0.007 0.000 0.747 17 L CB -2.134 39.973 42.059 0.080 0.000 0.896 17 L HN 0.260 nan 8.230 nan 0.000 0.432 18 P HA -0.113 nan 4.420 nan 0.000 0.218 18 P C 1.636 179.047 177.300 0.186 0.000 1.149 18 P CA 1.557 64.771 63.100 0.190 0.000 0.817 18 P CB -0.179 31.586 31.700 0.108 0.000 0.785 19 G N -0.103 108.775 108.800 0.130 0.000 2.422 19 G HA2 -0.224 3.729 3.960 -0.013 0.000 0.218 19 G HA3 -0.224 3.729 3.960 -0.013 0.000 0.218 19 G C 1.448 176.485 174.900 0.229 0.000 1.146 19 G CA 0.565 45.785 45.100 0.200 0.000 0.769 19 G HN 0.229 nan 8.290 nan 0.000 0.547 20 L N -0.921 120.367 121.223 0.108 0.000 2.017 20 L HA 0.035 4.368 4.340 -0.013 0.000 0.208 20 L C 2.665 179.544 176.870 0.016 0.000 1.073 20 L CA 0.894 55.804 54.840 0.116 0.000 0.745 20 L CB -0.467 41.550 42.059 -0.069 0.000 0.894 20 L HN 0.143 nan 8.230 nan 0.000 0.432 21 F N 0.312 120.289 119.950 0.045 0.000 2.234 21 F HA -0.203 4.315 4.527 -0.013 0.000 0.299 21 F C 2.200 178.025 175.800 0.043 0.000 1.087 21 F CA 1.072 59.070 58.000 -0.004 0.000 1.340 21 F CB -0.260 38.733 39.000 -0.013 0.000 1.031 21 F HN 0.125 nan 8.300 nan 0.000 0.500 22 D N -0.472 120.079 120.400 0.251 0.000 2.219 22 D HA -0.083 4.549 4.640 -0.013 0.000 0.205 22 D C 2.396 178.809 176.300 0.188 0.000 0.970 22 D CA 1.203 55.314 54.000 0.185 0.000 0.851 22 D CB -0.755 40.141 40.800 0.159 0.000 0.943 22 D HN 0.279 nan 8.370 nan 0.000 0.488 23 G N -0.841 108.109 108.800 0.249 0.000 2.744 23 G HA2 0.238 4.190 3.960 -0.013 0.000 0.211 23 G HA3 0.238 4.190 3.960 -0.013 0.000 0.211 23 G C 1.158 176.332 174.900 0.457 0.000 1.143 23 G CA 0.567 45.858 45.100 0.319 0.000 0.788 23 G HN 0.459 nan 8.290 nan 0.000 0.534 24 G N -1.634 107.347 108.800 0.301 0.000 2.175 24 G HA2 0.199 4.151 3.960 -0.013 0.000 0.182 24 G HA3 0.199 4.151 3.960 -0.013 0.000 0.182 24 G C 0.477 175.266 174.900 -0.185 0.000 1.003 24 G CA 0.091 45.302 45.100 0.186 0.000 0.666 24 G HN 1.196 nan 8.290 nan 0.000 0.506 25 A N 0.154 122.552 122.820 -0.703 0.000 2.483 25 A HA 0.633 4.945 4.320 -0.013 0.000 0.238 25 A C 1.399 178.729 177.584 -0.423 0.000 1.070 25 A CA 0.674 51.993 52.037 -1.197 0.000 0.770 25 A CB 0.270 18.464 19.000 -1.343 0.000 1.008 25 A HN 0.312 nan 8.150 nan 0.000 0.497 26 R N 0.814 121.148 120.500 -0.276 0.000 2.373 26 R HA 0.257 4.589 4.340 -0.013 0.000 0.221 26 R C 0.537 176.909 176.300 0.119 0.000 0.893 26 R CA 0.871 56.974 56.100 0.005 0.000 1.049 26 R CB 0.806 31.097 30.300 -0.016 0.000 1.119 26 R HN 1.025 nan 8.270 nan 0.000 0.535 27 G N 0.783 109.615 108.800 0.054 0.000 2.473 27 G HA2 0.353 4.305 3.960 -0.013 0.000 0.298 27 G HA3 0.353 4.305 3.960 -0.013 0.000 0.298 27 G C -1.541 173.468 174.900 0.181 0.000 1.575 27 G CA -0.835 44.366 45.100 0.170 0.000 0.846 27 G HN -0.052 nan 8.290 nan 0.000 0.585 28 L N 0.377 121.738 121.223 0.230 0.000 2.325 28 L HA 0.792 5.124 4.340 -0.013 0.000 0.278 28 L C -0.913 176.192 176.870 0.391 0.000 1.023 28 L CA -0.906 54.088 54.840 0.258 0.000 0.811 28 L CB 2.296 44.455 42.059 0.166 0.000 1.249 28 L HN 0.591 nan 8.230 nan 0.000 0.431 29 W N 3.171 124.602 121.300 0.218 0.000 2.756 29 W HA 0.315 4.967 4.660 -0.013 0.000 0.333 29 W C -0.761 175.806 176.519 0.080 0.000 1.025 29 W CA -1.048 56.393 57.345 0.159 0.000 1.246 29 W CB 1.347 30.964 29.460 0.262 0.000 1.358 29 W HN 0.473 nan 8.180 nan 0.000 0.444 30 E N 5.396 125.684 120.200 0.147 0.000 2.105 30 E HA 0.277 4.619 4.350 -0.013 0.000 0.285 30 E C -0.310 176.062 176.600 -0.381 0.000 1.055 30 E CA -0.144 56.205 56.400 -0.084 0.000 0.843 30 E CB 0.524 30.229 29.700 0.007 0.000 1.067 30 E HN 0.422 nan 8.360 nan 0.000 0.398 31 R N 4.504 124.659 120.500 -0.574 0.000 2.402 31 R HA 0.110 4.442 4.340 -0.013 0.000 0.290 31 R C -0.887 175.151 176.300 -0.436 0.000 1.321 31 R CA -0.572 55.061 56.100 -0.778 0.000 1.283 31 R CB 0.883 30.284 30.300 -1.498 0.000 1.111 31 R HN 0.570 nan 8.270 nan 0.000 0.578 32 E N 1.234 121.271 120.200 -0.272 0.000 2.596 32 E HA -0.247 4.095 4.350 -0.013 0.000 0.154 32 E C 0.733 177.261 176.600 -0.121 0.000 1.849 32 E CA 1.316 57.616 56.400 -0.166 0.000 0.629 32 E CB -0.887 28.717 29.700 -0.159 0.000 1.066 32 E HN 1.112 nan 8.360 nan 0.000 0.334 33 G N 1.252 109.999 108.800 -0.089 0.000 2.179 33 G HA2 -0.319 3.633 3.960 -0.013 0.000 0.260 33 G HA3 -0.319 3.633 3.960 -0.013 0.000 0.260 33 G C 0.069 174.942 174.900 -0.046 0.000 0.977 33 G CA 0.802 45.867 45.100 -0.058 0.000 0.641 33 G HN 0.454 nan 8.290 nan 0.000 0.533 34 E N -1.119 119.049 120.200 -0.053 0.000 2.383 34 E HA 0.571 4.914 4.350 -0.013 0.000 0.275 34 E C -0.985 175.626 176.600 0.019 0.000 0.918 34 E CA -0.952 55.452 56.400 0.007 0.000 0.764 34 E CB 2.801 32.573 29.700 0.120 0.000 1.252 34 E HN 0.100 nan 8.360 nan 0.000 0.449 35 V N 1.564 121.513 119.914 0.058 0.000 2.435 35 V HA 0.286 4.398 4.120 -0.013 0.000 0.290 35 V C -1.176 175.040 176.094 0.204 0.000 1.030 35 V CA -0.577 61.777 62.300 0.089 0.000 0.881 35 V CB 0.788 32.626 31.823 0.024 0.000 0.983 35 V HN 0.567 nan 8.190 nan 0.000 0.445 36 W N 3.562 124.779 121.300 -0.139 0.000 2.296 36 W HA 0.732 5.384 4.660 -0.013 0.000 0.316 36 W C 0.145 176.545 176.519 -0.198 0.000 1.022 36 W CA -0.942 56.270 57.345 -0.223 0.000 1.324 36 W CB 1.436 30.778 29.460 -0.195 0.000 1.227 36 W HN 0.618 nan 8.180 nan 0.000 0.409 37 A N 4.359 127.106 122.820 -0.123 0.000 2.276 37 A HA 0.784 5.096 4.320 -0.013 0.000 0.316 37 A C -1.378 176.148 177.584 -0.098 0.000 1.229 37 A CA -0.461 51.553 52.037 -0.039 0.000 0.851 37 A CB 0.173 19.247 19.000 0.124 0.000 1.165 37 A HN 0.385 nan 8.150 nan 0.000 0.513 38 F N 1.980 121.964 119.950 0.056 0.000 2.404 38 F HA 0.638 5.157 4.527 -0.013 0.000 0.354 38 F C -0.444 175.336 175.800 -0.032 0.000 1.122 38 F CA -0.159 57.925 58.000 0.141 0.000 1.080 38 F CB 1.297 40.348 39.000 0.085 0.000 1.131 38 F HN 0.448 nan 8.300 nan 0.000 0.471 39 F N 3.282 123.466 119.950 0.390 0.000 2.563 39 F HA 0.435 4.954 4.527 -0.013 0.000 0.316 39 F C -1.658 174.316 175.800 0.290 0.000 1.076 39 F CA -2.308 55.876 58.000 0.307 0.000 0.921 39 F CB 1.536 40.756 39.000 0.366 0.000 1.209 39 F HN 0.219 nan 8.300 nan 0.000 0.462 40 P HA -0.090 nan 4.420 nan 0.000 0.216 40 P C -0.524 176.934 177.300 0.263 0.000 1.150 40 P CA 1.600 64.859 63.100 0.264 0.000 0.843 40 P CB 0.298 32.094 31.700 0.161 0.000 0.787 41 A N -3.326 119.569 122.820 0.126 0.000 2.608 41 A HA 0.569 4.881 4.320 -0.013 0.000 0.292 41 A C -3.034 174.143 177.584 -0.677 0.000 1.066 41 A CA -1.492 50.380 52.037 -0.274 0.000 0.676 41 A CB 0.254 19.075 19.000 -0.299 0.000 1.277 41 A HN -0.275 nan 8.150 nan 0.000 0.413 42 P HA 0.324 nan 4.420 nan 0.000 0.265 42 P C -0.148 176.359 177.300 -1.321 0.000 1.193 42 P CA 0.192 61.906 63.100 -2.310 0.000 0.765 42 P CB 0.558 30.852 31.700 -2.343 0.000 0.823 43 V N -0.309 118.940 119.914 -1.108 0.000 3.158 43 V HA 0.520 4.632 4.120 -0.013 0.000 0.315 43 V C -0.024 175.886 176.094 -0.307 0.000 1.148 43 V CA -1.075 60.921 62.300 -0.506 0.000 1.042 43 V CB 1.567 33.210 31.823 -0.301 0.000 1.101 43 V HN 0.185 nan 8.190 nan 0.000 0.448 44 D N 1.848 122.124 120.400 -0.207 0.000 2.389 44 D HA 0.440 5.072 4.640 -0.013 0.000 0.263 44 D C -0.673 175.539 176.300 -0.146 0.000 1.255 44 D CA 0.898 54.812 54.000 -0.143 0.000 0.914 44 D CB 0.274 41.003 40.800 -0.118 0.000 1.116 44 D HN 0.495 nan 8.370 nan 0.000 0.502 45 L N 4.971 126.101 121.223 -0.155 0.000 2.436 45 L HA 0.293 4.625 4.340 -0.013 0.000 0.268 45 L C -1.773 174.935 176.870 -0.269 0.000 0.974 45 L CA -1.472 53.218 54.840 -0.250 0.000 0.826 45 L CB 2.833 44.680 42.059 -0.353 0.000 1.291 45 L HN 0.190 nan 8.230 nan 0.000 0.406 46 P HA 0.110 nan 4.420 nan 0.000 0.253 46 P C 0.265 177.362 177.300 -0.339 0.000 1.459 46 P CA 0.327 63.184 63.100 -0.404 0.000 0.908 46 P CB -0.103 31.348 31.700 -0.414 0.000 1.470 47 Y N -0.209 120.149 120.300 0.097 0.000 2.457 47 Y HA 0.155 4.697 4.550 -0.013 0.000 0.263 47 Y C 1.172 177.114 175.900 0.071 0.000 1.164 47 Y CA -0.407 57.763 58.100 0.115 0.000 1.274 47 Y CB 0.156 38.729 38.460 0.188 0.000 1.097 47 Y HN -0.068 nan 8.280 nan 0.000 0.523 48 E N 0.301 120.598 120.200 0.160 0.000 2.971 48 E HA -0.166 4.176 4.350 -0.013 0.000 0.278 48 E C 0.721 177.278 176.600 -0.072 0.000 1.009 48 E CA 0.699 57.127 56.400 0.047 0.000 0.862 48 E CB -1.161 28.552 29.700 0.022 0.000 1.436 48 E HN 0.655 nan 8.360 nan 0.000 0.434 49 G N -0.475 108.209 108.800 -0.192 0.000 2.508 49 G HA2 0.493 4.445 3.960 -0.013 0.000 0.278 49 G HA3 0.493 4.445 3.960 -0.013 0.000 0.278 49 G C -0.258 174.264 174.900 -0.631 0.000 1.389 49 G CA 0.137 44.762 45.100 -0.793 0.000 1.050 49 G HN 0.107 nan 8.290 nan 0.000 0.522 50 V N -1.066 118.351 119.914 -0.828 0.000 2.925 50 V HA 0.612 4.724 4.120 -0.013 0.000 0.311 50 V C -1.596 174.261 176.094 -0.396 0.000 1.104 50 V CA -0.891 61.168 62.300 -0.402 0.000 0.954 50 V CB 2.167 33.846 31.823 -0.241 0.000 1.022 50 V HN 0.713 nan 8.190 nan 0.000 0.427 51 W N 3.224 124.553 121.300 0.049 0.000 2.478 51 W HA 0.701 5.353 4.660 -0.014 0.000 0.318 51 W C 0.070 176.721 176.519 0.220 0.000 1.062 51 W CA -0.256 57.190 57.345 0.169 0.000 1.210 51 W CB 1.307 30.863 29.460 0.159 0.000 1.325 51 W HN 0.437 nan 8.180 nan 0.000 0.496 52 E N 1.466 121.936 120.200 0.450 0.000 2.340 52 E HA 0.159 4.501 4.350 -0.013 0.000 0.273 52 E C -1.325 175.132 176.600 -0.237 0.000 0.891 52 E CA -1.172 55.291 56.400 0.105 0.000 0.757 52 E CB 2.725 32.335 29.700 -0.150 0.000 1.231 52 E HN 0.403 nan 8.360 nan 0.000 0.439 53 E N 2.118 121.793 120.200 -0.875 0.000 2.200 53 E HA 0.217 4.559 4.350 -0.013 0.000 0.283 53 E C -0.492 175.829 176.600 -0.465 0.000 1.015 53 E CA -0.628 54.999 56.400 -1.289 0.000 0.819 53 E CB 1.350 30.141 29.700 -1.514 0.000 1.081 53 E HN 0.338 nan 8.360 nan 0.000 0.397 54 V N 2.787 122.561 119.914 -0.234 0.000 2.555 54 V HA 0.504 4.616 4.120 -0.013 0.000 0.286 54 V C 0.426 176.559 176.094 0.065 0.000 1.044 54 V CA -0.016 62.324 62.300 0.067 0.000 1.026 54 V CB 1.022 33.034 31.823 0.315 0.000 0.981 54 V HN 0.682 nan 8.190 nan 0.000 0.480 55 G N 3.878 112.742 108.800 0.107 0.000 2.358 55 G HA2 0.261 4.213 3.960 -0.013 0.000 0.273 55 G HA3 0.261 4.213 3.960 -0.013 0.000 0.273 55 G C 0.273 175.266 174.900 0.155 0.000 1.215 55 G CA -0.196 44.958 45.100 0.090 0.000 0.910 55 G HN 0.876 nan 8.290 nan 0.000 0.467 56 D N 2.120 122.560 120.400 0.066 0.000 2.289 56 D HA -0.059 4.573 4.640 -0.013 0.000 0.207 56 D C 1.966 177.961 176.300 -0.508 0.000 0.966 56 D CA 0.537 54.467 54.000 -0.116 0.000 0.868 56 D CB 0.491 41.222 40.800 -0.115 0.000 0.943 56 D HN 0.654 nan 8.370 nan 0.000 0.514 57 E N 0.961 121.013 120.200 -0.246 0.000 2.049 57 E HA -0.190 4.152 4.350 -0.013 0.000 0.198 57 E C 1.448 177.910 176.600 -0.230 0.000 1.007 57 E CA 1.223 57.478 56.400 -0.241 0.000 0.809 57 E CB 0.117 29.742 29.700 -0.125 0.000 0.749 57 E HN 0.185 nan 8.360 nan 0.000 0.450 58 D N -0.018 120.320 120.400 -0.104 0.000 2.117 58 D HA -0.166 4.466 4.640 -0.013 0.000 0.197 58 D C 1.756 178.075 176.300 0.032 0.000 0.987 58 D CA 1.023 55.014 54.000 -0.016 0.000 0.829 58 D CB -0.519 40.321 40.800 0.066 0.000 0.961 58 D HN 0.530 nan 8.370 nan 0.000 0.460 59 W N 1.311 122.623 121.300 0.021 0.000 2.584 59 W HA 0.205 4.858 4.660 -0.013 0.000 0.264 59 W C 0.438 177.004 176.519 0.078 0.000 1.264 59 W CA -0.041 57.315 57.345 0.018 0.000 1.306 59 W CB -0.529 28.914 29.460 -0.029 0.000 1.110 59 W HN -0.157 nan 8.180 nan 0.000 0.606 60 L N 2.845 123.749 121.223 -0.531 0.000 2.401 60 L HA 0.352 4.684 4.340 -0.013 0.000 0.283 60 L C 0.862 177.626 176.870 -0.176 0.000 1.151 60 L CA 0.532 55.163 54.840 -0.347 0.000 0.942 60 L CB -1.290 40.402 42.059 -0.611 0.000 1.283 60 L HN 0.308 nan 8.230 nan 0.000 0.442 61 E N 2.757 122.937 120.200 -0.034 0.000 2.937 61 E HA -0.219 4.123 4.350 -0.013 0.000 0.152 61 E C 1.115 177.680 176.600 -0.059 0.000 1.769 61 E CA 0.540 56.870 56.400 -0.116 0.000 0.688 61 E CB -0.785 28.727 29.700 -0.314 0.000 1.091 61 E HN 2.148 nan 8.360 nan 0.000 0.362 62 A N 4.261 127.101 122.820 0.033 0.000 1.771 62 A HA -0.303 4.009 4.320 -0.013 0.000 0.290 62 A C 1.430 179.111 177.584 0.161 0.000 3.024 62 A CA 2.749 54.850 52.037 0.107 0.000 0.911 62 A CB -1.693 17.408 19.000 0.168 0.000 0.802 62 A HN 1.024 nan 8.150 nan 0.000 0.514 63 W N 0.632 121.965 121.300 0.056 0.000 2.333 63 W HA -0.157 4.496 4.660 -0.011 0.000 0.316 63 W C 2.519 179.062 176.519 0.040 0.000 1.215 63 W CA 2.177 59.573 57.345 0.085 0.000 1.278 63 W CB -0.534 29.047 29.460 0.202 0.000 1.154 63 W HN 0.371 nan 8.180 nan 0.000 0.486 64 R N 0.132 120.414 120.500 -0.362 0.000 2.189 64 R HA -0.114 4.218 4.340 -0.013 0.000 0.223 64 R C 2.374 178.476 176.300 -0.330 0.000 1.092 64 R CA 1.609 57.330 56.100 -0.632 0.000 0.989 64 R CB -0.454 29.256 30.300 -0.984 0.000 0.876 64 R HN 0.399 nan 8.270 nan 0.000 0.457 65 R N 0.521 120.895 120.500 -0.210 0.000 2.096 65 R HA -0.086 4.246 4.340 -0.013 0.000 0.235 65 R C 0.566 176.877 176.300 0.018 0.000 1.127 65 R CA 1.719 57.762 56.100 -0.094 0.000 0.968 65 R CB -0.203 30.059 30.300 -0.063 0.000 0.861 65 R HN 0.069 nan 8.270 nan 0.000 0.440 66 D N 0.801 121.213 120.400 0.020 0.000 2.339 66 D HA 0.151 4.783 4.640 -0.013 0.000 0.217 66 D C 0.238 176.588 176.300 0.083 0.000 1.050 66 D CA 0.206 54.242 54.000 0.060 0.000 0.856 66 D CB 0.176 41.014 40.800 0.064 0.000 0.922 66 D HN 0.198 nan 8.370 nan 0.000 0.518 67 L N 0.716 121.994 121.223 0.092 0.000 2.349 67 L HA 0.294 4.626 4.340 -0.013 0.000 0.275 67 L C 0.499 177.531 176.870 0.271 0.000 1.115 67 L CA 0.007 54.922 54.840 0.127 0.000 0.820 67 L CB 0.747 42.832 42.059 0.044 0.000 1.135 67 L HN -0.393 nan 8.230 nan 0.000 0.445 68 K N 2.805 123.295 120.400 0.150 0.000 2.385 68 K HA 0.509 4.821 4.320 -0.013 0.000 0.248 68 K C -2.473 174.018 176.600 -0.182 0.000 0.955 68 K CA -1.725 54.553 56.287 -0.015 0.000 0.816 68 K CB 1.713 34.202 32.500 -0.018 0.000 1.250 68 K HN 0.232 nan 8.250 nan 0.000 0.434 69 P HA -0.019 nan 4.420 nan 0.000 0.265 69 P C -1.500 175.671 177.300 -0.216 0.000 1.187 69 P CA -0.030 62.822 63.100 -0.413 0.000 0.766 69 P CB 0.539 31.956 31.700 -0.472 0.000 0.820 70 A N 3.720 126.425 122.820 -0.193 0.000 2.340 70 A HA 0.411 4.723 4.320 -0.013 0.000 0.297 70 A C -0.341 177.164 177.584 -0.130 0.000 1.195 70 A CA -0.740 51.225 52.037 -0.120 0.000 0.769 70 A CB 0.295 19.250 19.000 -0.075 0.000 1.163 70 A HN 0.523 nan 8.150 nan 0.000 0.472 71 L N 1.923 123.088 121.223 -0.096 0.000 2.499 71 L HA 0.320 4.652 4.340 -0.013 0.000 0.273 71 L C 0.732 177.581 176.870 -0.036 0.000 1.195 71 L CA 0.281 55.080 54.840 -0.068 0.000 0.882 71 L CB 1.198 43.240 42.059 -0.028 0.000 1.133 71 L HN 0.838 nan 8.230 nan 0.000 0.483 72 A N 6.040 128.856 122.820 -0.006 0.000 3.266 72 A HA 0.488 4.800 4.320 -0.013 0.000 0.310 72 A C -2.478 175.166 177.584 0.100 0.000 1.066 72 A CA -1.201 50.858 52.037 0.037 0.000 0.839 72 A CB 0.228 19.241 19.000 0.021 0.000 1.192 72 A HN 0.382 nan 8.150 nan 0.000 0.496 73 P HA 0.033 nan 4.420 nan 0.000 0.263 73 P C -1.947 175.352 177.300 -0.003 0.000 1.175 73 P CA -0.436 62.663 63.100 -0.001 0.000 0.761 73 P CB 0.456 32.149 31.700 -0.011 0.000 0.794 74 P HA 0.065 nan 4.420 nan 0.000 0.255 74 P C -0.455 176.573 177.300 -0.454 0.000 1.301 74 P CA 0.473 63.369 63.100 -0.341 0.000 0.817 74 P CB 0.044 31.460 31.700 -0.473 0.000 1.259 75 F N -0.663 119.251 119.950 -0.061 0.000 2.509 75 F HA 0.490 5.009 4.527 -0.014 0.000 0.334 75 F C 0.510 176.207 175.800 -0.172 0.000 1.060 75 F CA -1.287 56.651 58.000 -0.104 0.000 0.997 75 F CB 1.326 40.265 39.000 -0.102 0.000 1.271 75 F HN -0.382 nan 8.300 nan 0.000 0.488 76 V N 2.432 122.298 119.914 -0.079 0.000 2.588 76 V HA 0.574 4.687 4.120 -0.013 0.000 0.304 76 V C -1.265 174.650 176.094 -0.299 0.000 1.042 76 V CA -0.728 61.376 62.300 -0.326 0.000 0.877 76 V CB 1.895 33.228 31.823 -0.816 0.000 0.996 76 V HN 0.507 nan 8.190 nan 0.000 0.425 77 V N 8.308 128.077 119.914 -0.243 0.000 2.385 77 V HA 0.452 4.564 4.120 -0.013 0.000 0.269 77 V C 0.036 176.000 176.094 -0.217 0.000 1.043 77 V CA -0.263 61.919 62.300 -0.198 0.000 0.906 77 V CB 1.035 32.774 31.823 -0.141 0.000 0.995 77 V HN 0.671 nan 8.190 nan 0.000 0.467 78 L N 4.165 125.268 121.223 -0.200 0.000 2.334 78 L HA 0.795 5.127 4.340 -0.013 0.000 0.276 78 L C 0.528 177.271 176.870 -0.212 0.000 1.014 78 L CA -0.637 54.129 54.840 -0.123 0.000 0.815 78 L CB 1.855 43.825 42.059 -0.147 0.000 1.268 78 L HN 0.681 nan 8.230 nan 0.000 0.428 79 A N 3.218 125.799 122.820 -0.398 0.000 2.351 79 A HA 0.455 4.767 4.320 -0.013 0.000 0.257 79 A C -1.805 175.223 177.584 -0.927 0.000 1.087 79 A CA -1.188 50.189 52.037 -1.099 0.000 0.798 79 A CB 0.130 17.685 19.000 -2.408 0.000 1.033 79 A HN 0.618 nan 8.150 nan 0.000 0.488 80 P HA -0.152 nan 4.420 nan 0.000 0.217 80 P C 0.832 178.030 177.300 -0.170 0.000 1.148 80 P CA 1.869 64.803 63.100 -0.276 0.000 0.828 80 P CB -0.051 31.604 31.700 -0.076 0.000 0.783 81 W N -1.972 119.231 121.300 -0.161 0.000 3.256 81 W HA 0.193 4.844 4.660 -0.015 0.000 0.269 81 W C 0.153 176.646 176.519 -0.044 0.000 1.310 81 W CA -0.431 56.846 57.345 -0.114 0.000 1.673 81 W CB -1.976 27.392 29.460 -0.154 0.000 1.115 81 W HN -0.012 nan 8.180 nan 0.000 0.686 82 H N 1.082 119.983 119.070 -0.281 0.000 2.803 82 H HA 0.110 4.658 4.556 -0.013 0.000 0.330 82 H C 0.448 175.806 175.328 0.051 0.000 1.057 82 H CA 0.457 56.434 56.048 -0.118 0.000 1.458 82 H CB 1.154 30.787 29.762 -0.214 0.000 1.470 82 H HN -0.156 nan 8.280 nan 0.000 0.560 83 T N 4.175 118.885 114.554 0.261 0.000 3.330 83 T HA -0.048 4.294 4.350 -0.013 0.000 0.249 83 T C -0.022 174.775 174.700 0.162 0.000 0.980 83 T CA -0.241 61.963 62.100 0.173 0.000 0.920 83 T CB -0.564 68.387 68.868 0.138 0.000 1.065 83 T HN 0.433 nan 8.240 nan 0.000 0.588 84 W N 1.527 122.829 121.300 0.003 0.000 2.202 84 W HA 0.274 4.933 4.660 -0.001 0.000 0.332 84 W C 0.716 177.224 176.519 -0.017 0.000 1.263 84 W CA -0.232 57.093 57.345 -0.033 0.000 1.223 84 W CB 0.729 30.148 29.460 -0.069 0.000 1.128 84 W HN 0.233 nan 8.180 nan 0.000 0.573 85 E N 2.758 122.333 120.200 -1.042 0.000 2.399 85 E HA 0.136 4.479 4.350 -0.013 0.000 0.206 85 E C 1.731 177.445 176.600 -1.476 0.000 0.812 85 E CA 0.247 56.053 56.400 -0.991 0.000 1.138 85 E CB 0.020 29.426 29.700 -0.490 0.000 1.140 85 E HN 0.652 nan 8.360 nan 0.000 0.536 86 G N 1.289 109.031 108.800 -1.764 0.000 1.994 86 G HA2 -0.141 3.811 3.960 -0.013 0.000 0.975 86 G HA3 -0.141 3.811 3.960 -0.013 0.000 0.975 86 G C 0.876 175.570 174.900 -0.343 0.000 1.199 86 G CA 0.685 45.290 45.100 -0.825 0.000 1.368 86 G HN 0.318 nan 8.290 nan 0.000 0.737 87 A N -1.570 121.285 122.820 0.059 0.000 2.197 87 A HA 0.421 4.733 4.320 -0.013 0.000 0.210 87 A C 1.066 178.780 177.584 0.217 0.000 1.180 87 A CA 0.554 52.659 52.037 0.113 0.000 0.846 87 A CB 0.128 19.155 19.000 0.045 0.000 0.884 87 A HN 0.548 nan 8.150 nan 0.000 0.487 88 E N -0.284 120.142 120.200 0.377 0.000 2.392 88 E HA 0.370 4.712 4.350 -0.013 0.000 0.256 88 E C -0.454 176.234 176.600 0.148 0.000 1.145 88 E CA -0.064 56.439 56.400 0.171 0.000 0.929 88 E CB 0.544 30.290 29.700 0.077 0.000 0.998 88 E HN 0.389 nan 8.360 nan 0.000 0.442 89 I N 4.106 124.672 120.570 -0.007 0.000 2.452 89 I HA 0.128 4.290 4.170 -0.013 0.000 0.287 89 I C -1.954 174.223 176.117 0.101 0.000 1.079 89 I CA -1.874 59.453 61.300 0.046 0.000 1.387 89 I CB 0.344 38.314 38.000 -0.050 0.000 1.404 89 I HN 0.198 nan 8.210 nan 0.000 0.522 90 P HA 0.194 nan 4.420 nan 0.000 0.275 90 P C -0.895 176.422 177.300 0.027 0.000 1.227 90 P CA -0.355 62.725 63.100 -0.033 0.000 0.781 90 P CB 1.057 32.779 31.700 0.036 0.000 0.906 91 L N 4.103 125.291 121.223 -0.058 0.000 2.377 91 L HA 0.252 4.584 4.340 -0.013 0.000 0.270 91 L C -0.559 176.243 176.870 -0.114 0.000 0.991 91 L CA -0.572 54.215 54.840 -0.088 0.000 0.851 91 L CB 1.645 43.596 42.059 -0.181 0.000 1.218 91 L HN 0.084 nan 8.230 nan 0.000 0.420 92 V N 5.242 125.105 119.914 -0.086 0.000 2.432 92 V HA 0.475 4.587 4.120 -0.013 0.000 0.271 92 V C 0.106 176.137 176.094 -0.105 0.000 1.046 92 V CA -0.350 61.887 62.300 -0.106 0.000 0.945 92 V CB 1.142 32.918 31.823 -0.079 0.000 0.992 92 V HN 0.373 nan 8.190 nan 0.000 0.471 93 I N 3.667 124.156 120.570 -0.135 0.000 2.499 93 I HA 0.373 4.535 4.170 -0.013 0.000 0.288 93 I C -0.079 175.959 176.117 -0.132 0.000 1.048 93 I CA -0.901 60.334 61.300 -0.107 0.000 1.062 93 I CB 1.965 39.915 38.000 -0.084 0.000 1.238 93 I HN 0.678 nan 8.210 nan 0.000 0.426 94 E N 8.404 128.556 120.200 -0.079 0.000 2.217 94 E HA 0.341 4.683 4.350 -0.013 0.000 0.279 94 E C -2.401 174.211 176.600 0.020 0.000 1.068 94 E CA -1.320 55.055 56.400 -0.042 0.000 0.882 94 E CB 0.656 30.369 29.700 0.021 0.000 1.039 94 E HN 0.229 nan 8.360 nan 0.000 0.418 95 P HA 0.215 nan 4.420 nan 0.000 0.267 95 P C -0.409 177.114 177.300 0.372 0.000 1.200 95 P CA -0.056 63.139 63.100 0.158 0.000 0.772 95 P CB 1.202 32.934 31.700 0.054 0.000 0.855 101 T N 1.369 115.939 114.554 0.028 0.000 2.565 101 T HA -0.120 4.222 4.350 -0.013 0.000 0.265 101 T C 1.985 176.741 174.700 0.094 0.000 1.082 101 T CA 2.342 64.501 62.100 0.098 0.000 1.173 101 T CB -0.147 68.841 68.868 0.200 0.000 0.864 101 T HN 1.144 nan 8.240 nan 0.000 0.425 102 G N -0.557 108.176 108.800 -0.111 0.000 4.291 102 G HA2 0.290 4.242 3.960 -0.013 0.000 0.304 102 G HA3 0.290 4.242 3.960 -0.013 0.000 0.304 102 G C 0.494 175.101 174.900 -0.489 0.000 1.264 102 G CA -0.185 44.667 45.100 -0.413 0.000 1.039 102 G HN 0.506 nan 8.290 nan 0.000 0.578 103 H N 1.311 120.209 119.070 -0.286 0.000 2.321 103 H HA -0.049 4.499 4.556 -0.014 0.000 0.300 103 H C 2.572 177.791 175.328 -0.182 0.000 1.087 103 H CA 2.362 58.278 56.048 -0.220 0.000 1.319 103 H CB 0.274 29.964 29.762 -0.120 0.000 1.379 103 H HN 0.341 nan 8.280 nan 0.000 0.501 104 A N 0.483 123.248 122.820 -0.092 0.000 1.858 104 A HA -0.203 4.109 4.320 -0.013 0.000 0.216 104 A C 2.276 179.772 177.584 -0.146 0.000 1.190 104 A CA 1.976 53.952 52.037 -0.103 0.000 0.617 104 A CB -0.535 18.458 19.000 -0.012 0.000 0.827 104 A HN 0.562 nan 8.150 nan 0.000 0.443 105 E N -0.407 119.706 120.200 -0.144 0.000 2.051 105 E HA -0.139 4.203 4.350 -0.013 0.000 0.192 105 E C 2.332 178.834 176.600 -0.164 0.000 0.991 105 E CA 2.103 58.440 56.400 -0.105 0.000 0.799 105 E CB -0.494 29.192 29.700 -0.022 0.000 0.748 105 E HN 0.839 nan 8.360 nan 0.000 0.449 106 T N -2.579 111.779 114.554 -0.327 0.000 2.896 106 T HA -0.056 4.286 4.350 -0.013 0.000 0.263 106 T C 2.018 176.578 174.700 -0.233 0.000 1.050 106 T CA 1.380 63.312 62.100 -0.281 0.000 1.140 106 T CB -0.624 67.999 68.868 -0.408 0.000 0.877 106 T HN -0.016 nan 8.240 nan 0.000 0.457 107 T N 1.664 116.022 114.554 -0.326 0.000 2.720 107 T HA -0.067 4.275 4.350 -0.013 0.000 0.268 107 T C 2.009 176.606 174.700 -0.173 0.000 1.037 107 T CA 1.547 63.467 62.100 -0.300 0.000 1.144 107 T CB -0.297 68.311 68.868 -0.434 0.000 0.864 107 T HN 0.465 nan 8.240 nan 0.000 0.444 108 R N 0.647 121.066 120.500 -0.134 0.000 2.070 108 R HA -0.019 4.313 4.340 -0.013 0.000 0.233 108 R C 2.397 178.681 176.300 -0.026 0.000 1.137 108 R CA 1.289 57.352 56.100 -0.061 0.000 0.945 108 R CB -0.524 29.749 30.300 -0.045 0.000 0.845 108 R HN 0.338 nan 8.270 nan 0.000 0.430 109 L N 0.336 121.541 121.223 -0.029 0.000 2.012 109 L HA -0.190 4.142 4.340 -0.013 0.000 0.210 109 L C 2.772 179.639 176.870 -0.004 0.000 1.073 109 L CA 1.523 56.361 54.840 -0.002 0.000 0.748 109 L CB -0.665 41.400 42.059 0.009 0.000 0.891 109 L HN 0.394 nan 8.230 nan 0.000 0.431 110 A N 0.008 122.805 122.820 -0.039 0.000 1.908 110 A HA -0.181 4.131 4.320 -0.013 0.000 0.218 110 A C 2.257 179.834 177.584 -0.011 0.000 1.181 110 A CA 1.586 53.600 52.037 -0.040 0.000 0.627 110 A CB -0.751 18.201 19.000 -0.080 0.000 0.818 110 A HN 0.366 nan 8.150 nan 0.000 0.445 111 L N -0.868 120.346 121.223 -0.016 0.000 2.056 111 L HA -0.195 4.137 4.340 -0.013 0.000 0.207 111 L C 2.600 179.578 176.870 0.180 0.000 1.078 111 L CA 1.882 56.754 54.840 0.053 0.000 0.749 111 L CB -0.392 41.677 42.059 0.016 0.000 0.901 111 L HN 0.463 nan 8.230 nan 0.000 0.433 112 K N 0.660 121.130 120.400 0.117 0.000 2.002 112 K HA -0.173 4.139 4.320 -0.013 0.000 0.209 112 K C 2.076 178.731 176.600 0.090 0.000 1.048 112 K CA 1.656 57.998 56.287 0.093 0.000 0.930 112 K CB -0.324 32.208 32.500 0.053 0.000 0.714 112 K HN 0.198 nan 8.250 nan 0.000 0.438 113 A N 1.185 124.065 122.820 0.100 0.000 1.908 113 A HA -0.152 4.160 4.320 -0.013 0.000 0.218 113 A C 2.280 180.004 177.584 0.233 0.000 1.181 113 A CA 1.649 53.797 52.037 0.184 0.000 0.627 113 A CB -0.847 18.231 19.000 0.131 0.000 0.818 113 A HN 0.417 nan 8.150 nan 0.000 0.445 114 L N -0.752 120.555 121.223 0.141 0.000 1.990 114 L HA -0.273 4.059 4.340 -0.013 0.000 0.213 114 L C 3.050 180.008 176.870 0.147 0.000 1.072 114 L CA 1.703 56.621 54.840 0.129 0.000 0.755 114 L CB -0.564 41.553 42.059 0.096 0.000 0.889 114 L HN 0.467 nan 8.230 nan 0.000 0.432 115 A N -0.545 122.370 122.820 0.158 0.000 1.940 115 A HA -0.275 4.037 4.320 -0.013 0.000 0.219 115 A C 2.375 179.970 177.584 0.018 0.000 1.176 115 A CA 1.863 53.956 52.037 0.093 0.000 0.631 115 A CB -0.619 18.409 19.000 0.046 0.000 0.814 115 A HN 0.439 nan 8.150 nan 0.000 0.446 116 R N -1.689 118.807 120.500 -0.006 0.000 2.090 116 R HA -0.106 4.226 4.340 -0.013 0.000 0.228 116 R C 1.762 177.924 176.300 -0.230 0.000 1.110 116 R CA 1.473 57.486 56.100 -0.145 0.000 0.973 116 R CB -0.210 29.957 30.300 -0.222 0.000 0.869 116 R HN 0.719 nan 8.270 nan 0.000 0.440 117 H N -0.948 118.129 119.070 0.011 0.000 2.604 117 H HA 0.038 4.586 4.556 -0.013 0.000 0.273 117 H C 0.155 175.495 175.328 0.020 0.000 0.971 117 H CA -0.206 55.849 56.048 0.012 0.000 1.249 117 H CB 0.219 29.986 29.762 0.008 0.000 1.449 117 H HN 0.048 nan 8.280 nan 0.000 0.512 118 L N 2.924 124.227 121.223 0.133 0.000 2.455 118 L HA 0.081 4.413 4.340 -0.013 0.000 0.272 118 L C 0.105 177.012 176.870 0.060 0.000 1.174 118 L CA 0.274 55.169 54.840 0.092 0.000 0.869 118 L CB 0.192 42.302 42.059 0.085 0.000 1.130 118 L HN 0.031 nan 8.230 nan 0.000 0.474 119 R N 5.605 126.138 120.500 0.056 0.000 2.393 119 R HA 0.477 4.809 4.340 -0.013 0.000 0.310 119 R C -2.316 174.007 176.300 0.039 0.000 0.968 119 R CA -1.907 54.217 56.100 0.040 0.000 0.867 119 R CB 0.663 30.986 30.300 0.037 0.000 1.124 119 R HN 0.483 nan 8.270 nan 0.000 0.450 120 P HA -0.111 nan 4.420 nan 0.000 0.263 120 P C 0.704 178.022 177.300 0.030 0.000 1.175 120 P CA 1.373 64.490 63.100 0.029 0.000 0.761 120 P CB 0.542 32.255 31.700 0.022 0.000 0.794 121 G N 1.979 110.798 108.800 0.031 0.000 2.225 121 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.254 121 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.254 121 G C 0.033 174.957 174.900 0.041 0.000 0.988 121 G CA -0.178 44.941 45.100 0.031 0.000 0.625 121 G HN 0.512 nan 8.290 nan 0.000 0.527 122 D N 1.432 121.862 120.400 0.050 0.000 2.443 122 D HA 0.361 4.993 4.640 -0.013 0.000 0.239 122 D C 0.811 177.164 176.300 0.089 0.000 1.136 122 D CA 0.464 54.505 54.000 0.067 0.000 0.879 122 D CB 0.566 41.410 40.800 0.074 0.000 1.195 122 D HN 0.352 nan 8.370 nan 0.000 0.443 123 K N 1.087 121.560 120.400 0.120 0.000 2.297 123 K HA 0.335 4.647 4.320 -0.013 0.000 0.286 123 K C -0.737 176.052 176.600 0.314 0.000 1.053 123 K CA -0.504 55.912 56.287 0.215 0.000 0.940 123 K CB 1.092 33.699 32.500 0.178 0.000 1.019 123 K HN 0.127 nan 8.250 nan 0.000 0.475 124 V N 4.870 124.923 119.914 0.232 0.000 2.448 124 V HA 0.249 4.361 4.120 -0.013 0.000 0.295 124 V C -0.721 175.224 176.094 -0.248 0.000 1.025 124 V CA -1.028 61.294 62.300 0.037 0.000 0.859 124 V CB 1.431 33.248 31.823 -0.009 0.000 0.988 124 V HN 0.532 nan 8.190 nan 0.000 0.431 125 L N 4.190 125.065 121.223 -0.580 0.000 2.272 125 L HA 0.642 4.974 4.340 -0.013 0.000 0.289 125 L C -0.444 176.200 176.870 -0.376 0.000 1.032 125 L CA 0.151 54.508 54.840 -0.806 0.000 0.810 125 L CB 1.317 42.616 42.059 -1.267 0.000 1.205 125 L HN 0.693 nan 8.230 nan 0.000 0.422 126 D N 4.671 124.911 120.400 -0.267 0.000 2.454 126 D HA 0.229 4.861 4.640 -0.013 0.000 0.225 126 D C -1.082 175.151 176.300 -0.113 0.000 1.081 126 D CA -0.289 53.624 54.000 -0.146 0.000 0.864 126 D CB 0.728 41.485 40.800 -0.072 0.000 1.040 126 D HN 0.486 nan 8.370 nan 0.000 0.517 127 L N 3.766 124.925 121.223 -0.108 0.000 2.281 127 L HA 0.548 4.880 4.340 -0.013 0.000 0.285 127 L C 1.050 177.912 176.870 -0.013 0.000 1.074 127 L CA 0.584 55.390 54.840 -0.056 0.000 0.817 127 L CB 0.888 42.919 42.059 -0.046 0.000 1.168 127 L HN 0.639 nan 8.230 nan 0.000 0.434 128 G N 2.567 111.370 108.800 0.004 0.000 2.291 128 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.271 128 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.271 128 G C 0.754 175.663 174.900 0.014 0.000 1.099 128 G CA 0.507 45.616 45.100 0.016 0.000 0.919 128 G HN 0.837 nan 8.290 nan 0.000 0.496 129 T N -0.712 113.853 114.554 0.018 0.000 2.737 129 T HA 0.167 4.509 4.350 -0.013 0.000 0.269 129 T C 2.726 177.421 174.700 -0.007 0.000 1.040 129 T CA 3.116 65.234 62.100 0.030 0.000 1.142 129 T CB -0.608 68.333 68.868 0.121 0.000 0.861 129 T HN 2.410 nan 8.240 nan 0.000 0.456 130 G N 0.294 109.076 108.800 -0.030 0.000 2.602 130 G HA2 -0.414 3.538 3.960 -0.013 0.000 0.310 130 G HA3 -0.414 3.538 3.960 -0.013 0.000 0.310 130 G C 1.389 176.229 174.900 -0.101 0.000 1.183 130 G CA 1.770 46.843 45.100 -0.045 0.000 0.979 130 G HN 1.176 nan 8.290 nan 0.000 0.545 131 S N 0.817 116.476 115.700 -0.069 0.000 2.447 131 S HA 0.317 4.779 4.470 -0.013 0.000 0.233 131 S C 2.528 177.043 174.600 -0.142 0.000 1.006 131 S CA 1.812 59.956 58.200 -0.093 0.000 0.957 131 S CB -0.072 63.111 63.200 -0.030 0.000 0.773 131 S HN 2.864 nan 8.310 nan 0.000 0.507 132 G N -0.013 108.725 108.800 -0.103 0.000 2.176 132 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.232 132 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.232 132 G C 0.780 175.706 174.900 0.045 0.000 0.986 132 G CA 0.428 45.506 45.100 -0.036 0.000 0.643 132 G HN 0.955 nan 8.290 nan 0.000 0.522 133 V N 0.981 120.882 119.914 -0.022 0.000 2.313 133 V HA -0.236 3.876 4.120 -0.013 0.000 0.253 133 V C 2.652 178.677 176.094 -0.116 0.000 1.070 133 V CA 3.057 65.311 62.300 -0.077 0.000 1.057 133 V CB -0.258 31.505 31.823 -0.100 0.000 0.653 133 V HN 0.558 nan 8.190 nan 0.000 0.450 134 L N -0.386 120.787 121.223 -0.084 0.000 2.131 134 L HA 0.042 4.374 4.340 -0.013 0.000 0.206 134 L C 2.754 179.582 176.870 -0.070 0.000 1.087 134 L CA 1.304 56.080 54.840 -0.108 0.000 0.767 134 L CB -0.848 41.158 42.059 -0.088 0.000 0.917 134 L HN 0.405 nan 8.230 nan 0.000 0.441 135 A N 0.434 123.252 122.820 -0.003 0.000 1.930 135 A HA -0.115 4.197 4.320 -0.013 0.000 0.217 135 A C 2.203 179.773 177.584 -0.023 0.000 1.175 135 A CA 1.196 53.224 52.037 -0.015 0.000 0.627 135 A CB -0.519 18.492 19.000 0.018 0.000 0.815 135 A HN 0.307 nan 8.150 nan 0.000 0.443 136 I N -0.135 120.454 120.570 0.031 0.000 2.179 136 I HA -0.273 3.889 4.170 -0.013 0.000 0.242 136 I C 2.977 179.063 176.117 -0.053 0.000 1.088 136 I CA 1.113 62.418 61.300 0.009 0.000 1.357 136 I CB -0.331 37.686 38.000 0.029 0.000 1.051 136 I HN 0.335 nan 8.210 nan 0.000 0.409 137 A N 0.741 123.472 122.820 -0.147 0.000 1.883 137 A HA -0.208 4.104 4.320 -0.013 0.000 0.217 137 A C 2.554 180.129 177.584 -0.016 0.000 1.186 137 A CA 2.009 53.908 52.037 -0.229 0.000 0.624 137 A CB -1.003 17.639 19.000 -0.596 0.000 0.822 137 A HN 0.436 nan 8.150 nan 0.000 0.444 138 A N -0.371 122.434 122.820 -0.025 0.000 1.883 138 A HA -0.204 4.108 4.320 -0.013 0.000 0.217 138 A C 1.965 179.566 177.584 0.027 0.000 1.186 138 A CA 1.790 53.837 52.037 0.017 0.000 0.624 138 A CB -0.506 18.485 19.000 -0.014 0.000 0.822 138 A HN 0.524 nan 8.150 nan 0.000 0.444 139 E N 0.147 120.347 120.200 0.001 0.000 2.077 139 E HA -0.170 4.172 4.350 -0.013 0.000 0.193 139 E C 1.952 178.573 176.600 0.036 0.000 0.989 139 E CA 1.142 57.545 56.400 0.005 0.000 0.800 139 E CB -0.314 29.373 29.700 -0.022 0.000 0.746 139 E HN 0.613 nan 8.360 nan 0.000 0.452 140 K N 0.485 120.922 120.400 0.061 0.000 2.152 140 K HA -0.084 4.228 4.320 -0.013 0.000 0.206 140 K C 2.126 178.791 176.600 0.109 0.000 1.048 140 K CA 0.751 57.098 56.287 0.101 0.000 0.933 140 K CB -0.133 32.468 32.500 0.168 0.000 0.721 140 K HN 0.167 nan 8.250 nan 0.000 0.447 141 L N -0.186 121.111 121.223 0.123 0.000 2.599 141 L HA 0.060 4.392 4.340 -0.013 0.000 0.230 141 L C 1.014 177.919 176.870 0.060 0.000 1.141 141 L CA 0.342 55.243 54.840 0.101 0.000 0.877 141 L CB 0.016 42.159 42.059 0.139 0.000 1.009 141 L HN 0.422 nan 8.230 nan 0.000 0.447 142 G N -0.198 108.631 108.800 0.049 0.000 2.131 142 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.223 142 G HA3 -0.192 3.760 3.960 -0.013 0.000 0.223 142 G C 0.422 175.342 174.900 0.034 0.000 0.990 142 G CA -0.244 44.878 45.100 0.035 0.000 0.671 142 G HN 0.491 nan 8.290 nan 0.000 0.521 143 G N -0.466 108.356 108.800 0.037 0.000 2.451 143 G HA2 0.579 4.531 3.960 -0.013 0.000 0.303 143 G HA3 0.579 4.531 3.960 -0.013 0.000 0.303 143 G C -0.285 174.630 174.900 0.025 0.000 1.166 143 G CA -0.603 44.519 45.100 0.037 0.000 0.884 143 G HN 0.167 nan 8.290 nan 0.000 0.514 144 K N 0.703 121.126 120.400 0.037 0.000 2.334 144 K HA 0.583 4.895 4.320 -0.013 0.000 0.265 144 K C -0.306 176.319 176.600 0.041 0.000 1.039 144 K CA -0.464 55.842 56.287 0.032 0.000 0.920 144 K CB 1.438 33.968 32.500 0.049 0.000 1.160 144 K HN 0.546 nan 8.250 nan 0.000 0.451 145 A N 3.275 126.076 122.820 -0.031 0.000 2.337 145 A HA 0.682 4.994 4.320 -0.013 0.000 0.329 145 A C -1.098 176.391 177.584 -0.159 0.000 1.146 145 A CA -0.767 51.220 52.037 -0.084 0.000 0.800 145 A CB 0.877 19.802 19.000 -0.125 0.000 1.220 145 A HN 0.572 nan 8.150 nan 0.000 0.472 146 L N 2.182 123.305 121.223 -0.168 0.000 2.333 146 L HA 0.772 5.104 4.340 -0.013 0.000 0.280 146 L C 0.212 176.934 176.870 -0.245 0.000 1.004 146 L CA 0.009 54.705 54.840 -0.241 0.000 0.820 146 L CB 1.700 43.668 42.059 -0.152 0.000 1.247 146 L HN 0.729 nan 8.230 nan 0.000 0.416 147 G N 4.931 113.616 108.800 -0.192 0.000 2.422 147 G HA2 0.582 4.534 3.960 -0.013 0.000 0.317 147 G HA3 0.582 4.534 3.960 -0.013 0.000 0.317 147 G C -1.035 173.929 174.900 0.107 0.000 1.210 147 G CA -0.307 44.824 45.100 0.051 0.000 0.930 147 G HN 0.842 nan 8.290 nan 0.000 0.468 148 V N 0.006 119.935 119.914 0.026 0.000 2.667 148 V HA 0.837 4.949 4.120 -0.013 0.000 0.308 148 V C -1.051 175.063 176.094 0.033 0.000 1.048 148 V CA -1.138 61.179 62.300 0.029 0.000 0.928 148 V CB 2.260 34.084 31.823 0.003 0.000 1.004 148 V HN 0.588 nan 8.190 nan 0.000 0.444 149 D N 2.054 122.473 120.400 0.031 0.000 2.947 149 D HA 0.366 4.998 4.640 -0.013 0.000 0.224 149 D C 0.865 177.178 176.300 0.022 0.000 1.230 149 D CA -0.395 53.617 54.000 0.019 0.000 0.871 149 D CB 2.385 43.185 40.800 0.001 0.000 1.671 149 D HN 0.732 nan 8.370 nan 0.000 0.507 150 I N -0.602 119.983 120.570 0.025 0.000 2.756 150 I HA 0.039 4.201 4.170 -0.013 0.000 0.262 150 I C 0.533 176.662 176.117 0.019 0.000 1.225 150 I CA 0.614 61.930 61.300 0.027 0.000 1.472 150 I CB 0.009 38.028 38.000 0.032 0.000 1.094 150 I HN 0.047 nan 8.210 nan 0.000 0.454 151 D N 3.230 123.637 120.400 0.012 0.000 2.396 151 D HA 0.205 4.837 4.640 -0.013 0.000 0.225 151 D C -1.465 174.832 176.300 -0.005 0.000 1.121 151 D CA -2.839 51.163 54.000 0.003 0.000 0.853 151 D CB 1.320 42.119 40.800 -0.002 0.000 1.043 151 D HN 0.071 nan 8.370 nan 0.000 0.500 152 P HA -0.096 nan 4.420 nan 0.000 0.226 152 P C 1.445 178.736 177.300 -0.014 0.000 1.153 152 P CA 0.436 63.534 63.100 -0.003 0.000 0.777 152 P CB 0.250 31.954 31.700 0.007 0.000 0.794 153 M N -0.137 119.455 119.600 -0.014 0.000 2.476 153 M HA -0.041 4.431 4.480 -0.013 0.000 0.262 153 M C 1.956 178.236 176.300 -0.034 0.000 1.079 153 M CA 1.110 56.400 55.300 -0.017 0.000 1.104 153 M CB -0.976 31.619 32.600 -0.009 0.000 1.409 153 M HN -0.064 nan 8.290 nan 0.000 0.467 154 V N -2.784 117.100 119.914 -0.049 0.000 3.306 154 V HA -0.046 4.066 4.120 -0.013 0.000 0.264 154 V C 1.917 177.931 176.094 -0.134 0.000 1.149 154 V CA 0.650 62.902 62.300 -0.081 0.000 1.143 154 V CB -0.860 30.914 31.823 -0.081 0.000 0.767 154 V HN 0.332 nan 8.190 nan 0.000 0.476 155 L N 0.129 121.282 121.223 -0.115 0.000 2.056 155 L HA 0.008 4.340 4.340 -0.013 0.000 0.207 155 L C 0.255 177.031 176.870 -0.155 0.000 1.078 155 L CA 1.668 56.413 54.840 -0.158 0.000 0.749 155 L CB -1.978 40.041 42.059 -0.067 0.000 0.901 155 L HN 0.351 nan 8.230 nan 0.000 0.433 156 P HA -0.207 nan 4.420 nan 0.000 0.218 156 P C 1.442 178.689 177.300 -0.087 0.000 1.148 156 P CA 1.141 64.203 63.100 -0.063 0.000 0.822 156 P CB 0.079 31.761 31.700 -0.030 0.000 0.784 157 Q N 0.032 119.767 119.800 -0.108 0.000 2.187 157 Q HA -0.011 4.321 4.340 -0.013 0.000 0.199 157 Q C 1.988 177.883 176.000 -0.175 0.000 0.957 157 Q CA 1.678 57.418 55.803 -0.104 0.000 0.857 157 Q CB -1.213 27.480 28.738 -0.076 0.000 0.929 157 Q HN 0.093 nan 8.270 nan 0.000 0.453 158 A N 0.520 123.146 122.820 -0.323 0.000 1.930 158 A HA -0.140 4.172 4.320 -0.013 0.000 0.217 158 A C 1.918 179.203 177.584 -0.498 0.000 1.175 158 A CA 1.454 53.136 52.037 -0.593 0.000 0.627 158 A CB -0.490 17.798 19.000 -1.188 0.000 0.815 158 A HN 0.390 nan 8.150 nan 0.000 0.443 159 E N 0.121 120.130 120.200 -0.319 0.000 2.077 159 E HA -0.144 4.198 4.350 -0.013 0.000 0.193 159 E C 2.325 178.930 176.600 0.008 0.000 0.989 159 E CA 1.234 57.623 56.400 -0.019 0.000 0.800 159 E CB -0.563 29.151 29.700 0.024 0.000 0.746 159 E HN 0.580 nan 8.360 nan 0.000 0.452 160 A N 1.929 124.727 122.820 -0.037 0.000 1.898 160 A HA -0.178 4.134 4.320 -0.013 0.000 0.216 160 A C 1.955 179.535 177.584 -0.007 0.000 1.181 160 A CA 1.388 53.418 52.037 -0.012 0.000 0.620 160 A CB -0.389 18.601 19.000 -0.016 0.000 0.819 160 A HN 0.133 nan 8.150 nan 0.000 0.442 161 N N 0.423 119.105 118.700 -0.030 0.000 2.188 161 N HA -0.067 4.666 4.740 -0.013 0.000 0.184 161 N C 1.881 177.401 175.510 0.018 0.000 1.018 161 N CA 1.421 54.458 53.050 -0.022 0.000 0.858 161 N CB -0.536 37.922 38.487 -0.049 0.000 0.989 161 N HN 0.460 nan 8.380 nan 0.000 0.426 162 A N 1.531 124.394 122.820 0.071 0.000 1.902 162 A HA -0.139 4.173 4.320 -0.013 0.000 0.217 162 A C 2.152 179.780 177.584 0.074 0.000 1.181 162 A CA 1.355 53.466 52.037 0.122 0.000 0.623 162 A CB -0.364 18.801 19.000 0.276 0.000 0.818 162 A HN 0.237 nan 8.150 nan 0.000 0.443 163 K N -0.556 119.881 120.400 0.062 0.000 2.063 163 K HA -0.117 4.195 4.320 -0.013 0.000 0.208 163 K C 2.110 178.728 176.600 0.030 0.000 1.048 163 K CA 1.437 57.749 56.287 0.043 0.000 0.928 163 K CB -0.194 32.328 32.500 0.037 0.000 0.713 163 K HN 0.377 nan 8.250 nan 0.000 0.442 164 R N 0.526 121.038 120.500 0.020 0.000 2.293 164 R HA -0.041 4.291 4.340 -0.013 0.000 0.219 164 R C 1.087 177.394 176.300 0.011 0.000 1.091 164 R CA 0.787 56.892 56.100 0.008 0.000 1.004 164 R CB -0.064 30.230 30.300 -0.010 0.000 0.865 164 R HN 0.275 nan 8.270 nan 0.000 0.469 165 N N -1.048 117.663 118.700 0.019 0.000 2.171 165 N HA 0.041 4.773 4.740 -0.013 0.000 0.212 165 N C 0.477 176.005 175.510 0.031 0.000 1.184 165 N CA 0.729 53.792 53.050 0.023 0.000 0.888 165 N CB 1.710 40.207 38.487 0.017 0.000 1.038 165 N HN 0.251 nan 8.380 nan 0.000 0.517 166 G N 1.701 110.519 108.800 0.031 0.000 2.221 166 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.265 166 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.265 166 G C 0.075 174.992 174.900 0.028 0.000 1.041 166 G CA 0.837 45.955 45.100 0.030 0.000 0.807 166 G HN 0.313 nan 8.290 nan 0.000 0.502 167 V N -4.266 115.666 119.914 0.030 0.000 3.001 167 V HA 0.929 5.041 4.120 -0.013 0.000 0.314 167 V C 0.044 176.148 176.094 0.016 0.000 1.099 167 V CA -1.801 60.510 62.300 0.019 0.000 0.989 167 V CB 2.026 33.858 31.823 0.014 0.000 1.040 167 V HN 0.236 nan 8.190 nan 0.000 0.434 168 R N 2.075 122.565 120.500 -0.016 0.000 2.547 168 R HA 0.481 4.813 4.340 -0.013 0.000 0.280 168 R C -2.736 173.483 176.300 -0.135 0.000 1.630 168 R CA -1.358 54.718 56.100 -0.041 0.000 1.470 168 R CB 1.269 31.559 30.300 -0.017 0.000 1.178 168 R HN 0.630 nan 8.270 nan 0.000 0.591 169 P HA 0.056 nan 4.420 nan 0.000 0.274 169 P C -0.645 176.313 177.300 -0.569 0.000 1.260 169 P CA -0.593 62.228 63.100 -0.466 0.000 0.793 169 P CB 0.716 31.952 31.700 -0.774 0.000 1.048 170 R N 0.675 120.870 120.500 -0.509 0.000 2.297 170 R HA 0.446 4.778 4.340 -0.013 0.000 0.308 170 R C -1.086 174.872 176.300 -0.570 0.000 1.029 170 R CA -0.258 55.594 56.100 -0.412 0.000 0.929 170 R CB -0.035 30.089 30.300 -0.293 0.000 1.046 170 R HN 0.341 nan 8.270 nan 0.000 0.461 171 F N 4.878 124.767 119.950 -0.103 0.000 2.507 171 F HA 0.475 4.994 4.527 -0.014 0.000 0.325 171 F C -0.636 175.103 175.800 -0.101 0.000 1.116 171 F CA -1.109 56.833 58.000 -0.097 0.000 0.930 171 F CB 1.720 40.683 39.000 -0.061 0.000 1.146 171 F HN 0.223 nan 8.300 nan 0.000 0.447 172 L N 2.210 123.491 121.223 0.097 0.000 2.445 172 L HA 0.308 4.640 4.340 -0.013 0.000 0.262 172 L C -0.452 176.442 176.870 0.039 0.000 0.974 172 L CA -1.032 53.821 54.840 0.022 0.000 0.822 172 L CB 2.197 44.207 42.059 -0.081 0.000 1.339 172 L HN 0.605 nan 8.230 nan 0.000 0.409 173 E N 1.715 121.939 120.200 0.040 0.000 2.360 173 E HA 0.537 4.879 4.350 -0.013 0.000 0.269 173 E C 0.051 176.678 176.600 0.044 0.000 1.022 173 E CA 0.565 56.987 56.400 0.037 0.000 0.887 173 E CB 0.681 30.402 29.700 0.034 0.000 0.990 173 E HN 0.802 nan 8.360 nan 0.000 0.426 174 G N 1.930 110.755 108.800 0.042 0.000 2.325 174 G HA2 0.079 4.031 3.960 -0.013 0.000 0.285 174 G HA3 0.079 4.031 3.960 -0.013 0.000 0.285 174 G C -0.784 174.145 174.900 0.049 0.000 1.303 174 G CA -0.148 44.983 45.100 0.051 0.000 0.970 174 G HN 0.672 nan 8.290 nan 0.000 0.490 175 S N -2.370 113.366 115.700 0.061 0.000 3.923 175 S HA 0.628 5.090 4.470 -0.013 0.000 0.280 175 S C 1.129 175.780 174.600 0.084 0.000 1.070 175 S CA 0.329 58.565 58.200 0.061 0.000 1.300 175 S CB 0.502 63.735 63.200 0.056 0.000 1.322 175 S HN 0.909 nan 8.310 nan 0.000 0.762 176 L N 2.401 123.684 121.223 0.099 0.000 2.083 176 L HA 0.098 4.430 4.340 -0.013 0.000 0.209 176 L C 2.431 179.386 176.870 0.142 0.000 1.083 176 L CA 2.310 57.229 54.840 0.132 0.000 0.752 176 L CB -1.483 40.666 42.059 0.150 0.000 0.899 176 L HN 0.841 nan 8.230 nan 0.000 0.433 177 E N -0.408 119.859 120.200 0.112 0.000 2.051 177 E HA -0.222 4.120 4.350 -0.013 0.000 0.192 177 E C 2.150 178.832 176.600 0.137 0.000 0.991 177 E CA 1.410 57.874 56.400 0.107 0.000 0.799 177 E CB -0.049 29.697 29.700 0.078 0.000 0.748 177 E HN 0.391 nan 8.360 nan 0.000 0.449 178 A N 0.913 123.820 122.820 0.144 0.000 1.969 178 A HA 0.003 4.315 4.320 -0.013 0.000 0.218 178 A C 2.371 180.139 177.584 0.306 0.000 1.169 178 A CA 1.589 53.739 52.037 0.190 0.000 0.635 178 A CB -0.671 18.412 19.000 0.139 0.000 0.810 178 A HN 0.443 nan 8.150 nan 0.000 0.445 179 A N -0.711 122.274 122.820 0.275 0.000 2.014 179 A HA 0.088 4.400 4.320 -0.013 0.000 0.218 179 A C 2.005 179.898 177.584 0.515 0.000 1.163 179 A CA 1.276 53.553 52.037 0.401 0.000 0.652 179 A CB -0.528 18.628 19.000 0.260 0.000 0.808 179 A HN 0.478 nan 8.150 nan 0.000 0.449 180 L N 0.344 121.760 121.223 0.321 0.000 2.034 180 L HA -0.170 4.162 4.340 -0.013 0.000 0.217 180 L C -0.652 176.271 176.870 0.088 0.000 1.077 180 L CA 2.515 57.475 54.840 0.201 0.000 0.769 180 L CB -0.964 41.170 42.059 0.125 0.000 0.890 180 L HN 0.236 nan 8.230 nan 0.000 0.435 181 P HA -0.111 nan 4.420 nan 0.000 0.225 181 P C 0.949 177.996 177.300 -0.420 0.000 1.148 181 P CA 1.365 64.313 63.100 -0.253 0.000 0.779 181 P CB -0.042 31.405 31.700 -0.422 0.000 0.780 182 F N -1.576 118.375 119.950 0.001 0.000 2.746 182 F HA 0.291 4.810 4.527 -0.013 0.000 0.297 182 F C 1.885 177.458 175.800 -0.378 0.000 1.113 182 F CA -0.041 57.935 58.000 -0.040 0.000 1.367 182 F CB -0.423 38.673 39.000 0.161 0.000 1.111 182 F HN -0.143 nan 8.300 nan 0.000 0.590 183 G N 0.341 108.915 108.800 -0.377 0.000 2.543 183 G HA2 0.405 4.357 3.960 -0.013 0.000 0.267 183 G HA3 0.405 4.357 3.960 -0.013 0.000 0.267 183 G C -2.310 172.345 174.900 -0.409 0.000 1.406 183 G CA -1.010 43.538 45.100 -0.921 0.000 1.048 183 G HN -0.179 nan 8.290 nan 0.000 0.548 184 P HA 0.296 nan 4.420 nan 0.000 0.272 184 P C -1.188 175.856 177.300 -0.427 0.000 1.223 184 P CA -0.063 62.880 63.100 -0.261 0.000 0.784 184 P CB 0.758 32.410 31.700 -0.080 0.000 0.923 185 F N -0.055 119.926 119.950 0.051 0.000 2.440 185 F HA 0.222 4.741 4.527 -0.013 0.000 0.328 185 F C 1.789 177.612 175.800 0.038 0.000 1.070 185 F CA -0.231 57.794 58.000 0.042 0.000 1.011 185 F CB 0.667 39.689 39.000 0.036 0.000 1.226 185 F HN 0.241 nan 8.300 nan 0.000 0.491 186 D N 0.708 121.239 120.400 0.219 0.000 2.213 186 D HA 0.043 4.675 4.640 -0.013 0.000 0.205 186 D C -0.010 176.371 176.300 0.135 0.000 0.961 186 D CA 1.275 55.359 54.000 0.140 0.000 0.853 186 D CB 0.664 41.529 40.800 0.108 0.000 0.967 186 D HN 0.210 nan 8.370 nan 0.000 0.496 187 L N 0.903 122.213 121.223 0.145 0.000 2.493 187 L HA 0.329 4.661 4.340 -0.013 0.000 0.265 187 L C -1.896 174.971 176.870 -0.004 0.000 0.954 187 L CA -0.820 54.058 54.840 0.063 0.000 0.844 187 L CB 2.391 44.479 42.059 0.048 0.000 1.302 187 L HN -0.189 nan 8.230 nan 0.000 0.405 188 L N 5.638 126.820 121.223 -0.068 0.000 2.322 188 L HA 0.772 5.104 4.340 -0.013 0.000 0.281 188 L C -1.643 175.111 176.870 -0.193 0.000 1.014 188 L CA -0.268 54.468 54.840 -0.175 0.000 0.815 188 L CB 1.929 43.850 42.059 -0.230 0.000 1.247 188 L HN 0.383 nan 8.230 nan 0.000 0.421 189 V N 5.106 124.908 119.914 -0.187 0.000 2.531 189 V HA 0.931 5.043 4.120 -0.013 0.000 0.301 189 V C -0.718 175.295 176.094 -0.136 0.000 1.034 189 V CA 0.206 62.416 62.300 -0.149 0.000 0.865 189 V CB 1.557 33.319 31.823 -0.101 0.000 0.995 189 V HN 1.121 nan 8.190 nan 0.000 0.424 190 A N 5.050 127.811 122.820 -0.099 0.000 2.499 190 A HA 0.584 4.896 4.320 -0.013 0.000 0.280 190 A C -0.806 176.855 177.584 0.128 0.000 1.135 190 A CA -0.540 51.504 52.037 0.012 0.000 0.744 190 A CB 0.886 19.913 19.000 0.046 0.000 1.213 190 A HN 0.734 nan 8.150 nan 0.000 0.434 191 N N 3.490 122.229 118.700 0.065 0.000 2.801 191 N HA 0.556 5.288 4.740 -0.013 0.000 0.235 191 N C -0.196 175.353 175.510 0.066 0.000 1.069 191 N CA -0.080 53.008 53.050 0.063 0.000 0.946 191 N CB -0.118 38.350 38.487 -0.031 0.000 1.212 191 N HN 0.640 nan 8.380 nan 0.000 0.509 192 L N 1.801 123.067 121.223 0.072 0.000 2.801 192 L HA 0.601 4.933 4.340 -0.013 0.000 0.220 192 L C -0.747 176.188 176.870 0.108 0.000 1.608 192 L CA -0.748 54.067 54.840 -0.041 0.000 2.712 192 L CB 0.127 41.945 42.059 -0.401 0.000 2.517 192 L HN 0.370 nan 8.230 nan 0.000 0.812 193 Y N -3.426 116.729 120.300 -0.242 0.000 2.641 193 Y HA 0.635 5.177 4.550 -0.013 0.000 0.333 193 Y C 0.425 176.309 175.900 -0.026 0.000 1.174 193 Y CA -0.681 57.406 58.100 -0.022 0.000 1.057 193 Y CB 0.883 39.362 38.460 0.032 0.000 1.322 193 Y HN 0.267 nan 8.280 nan 0.000 0.457 194 A N 0.930 123.891 122.820 0.234 0.000 1.903 194 A HA -0.240 4.072 4.320 -0.013 0.000 0.219 194 A C 1.619 179.229 177.584 0.043 0.000 1.191 194 A CA 2.612 54.757 52.037 0.179 0.000 0.638 194 A CB -0.810 18.297 19.000 0.178 0.000 0.823 194 A HN 0.928 nan 8.150 nan 0.000 0.451 195 E N -0.842 119.393 120.200 0.058 0.000 2.077 195 E HA -0.138 4.204 4.350 -0.013 0.000 0.193 195 E C 1.890 178.377 176.600 -0.188 0.000 0.989 195 E CA 1.089 57.492 56.400 0.007 0.000 0.800 195 E CB -0.331 29.472 29.700 0.171 0.000 0.746 195 E HN 0.492 nan 8.360 nan 0.000 0.452 196 L N 0.347 121.222 121.223 -0.581 0.000 2.056 196 L HA -0.138 4.194 4.340 -0.013 0.000 0.207 196 L C 1.946 178.595 176.870 -0.369 0.000 1.078 196 L CA 1.843 56.329 54.840 -0.591 0.000 0.749 196 L CB -0.531 40.906 42.059 -1.036 0.000 0.901 196 L HN 0.232 nan 8.230 nan 0.000 0.433 197 H N -0.357 118.565 119.070 -0.247 0.000 2.319 197 H HA -0.070 4.478 4.556 -0.013 0.000 0.299 197 H C 2.151 177.337 175.328 -0.236 0.000 1.092 197 H CA 1.509 57.479 56.048 -0.130 0.000 1.302 197 H CB -0.636 29.126 29.762 -0.000 0.000 1.373 197 H HN 0.466 nan 8.280 nan 0.000 0.497 198 A N 1.227 124.026 122.820 -0.034 0.000 1.883 198 A HA -0.124 4.188 4.320 -0.013 0.000 0.217 198 A C 2.719 180.225 177.584 -0.130 0.000 1.186 198 A CA 2.065 54.056 52.037 -0.077 0.000 0.624 198 A CB -0.971 18.011 19.000 -0.031 0.000 0.822 198 A HN 0.451 nan 8.150 nan 0.000 0.444 199 A N -1.445 121.293 122.820 -0.137 0.000 1.978 199 A HA 0.017 4.329 4.320 -0.013 0.000 0.220 199 A C 1.840 179.308 177.584 -0.194 0.000 1.170 199 A CA 1.725 53.682 52.037 -0.134 0.000 0.636 199 A CB -0.301 18.633 19.000 -0.110 0.000 0.810 199 A HN 0.414 nan 8.150 nan 0.000 0.448 200 L N -1.559 119.467 121.223 -0.329 0.000 2.590 200 L HA 0.319 4.651 4.340 -0.013 0.000 0.227 200 L C 2.573 178.995 176.870 -0.747 0.000 1.099 200 L CA 0.811 55.352 54.840 -0.498 0.000 0.872 200 L CB -0.738 40.975 42.059 -0.576 0.000 1.088 200 L HN 0.348 nan 8.230 nan 0.000 0.479 201 A N 1.343 123.802 122.820 -0.602 0.000 1.915 201 A HA -0.182 4.130 4.320 -0.013 0.000 0.220 201 A C -0.187 177.363 177.584 -0.056 0.000 1.198 201 A CA 2.293 54.104 52.037 -0.376 0.000 0.647 201 A CB -1.940 16.951 19.000 -0.182 0.000 0.825 201 A HN 0.367 nan 8.150 nan 0.000 0.456 202 P HA -0.137 nan 4.420 nan 0.000 0.220 202 P C 1.176 178.512 177.300 0.059 0.000 1.148 202 P CA 1.273 64.391 63.100 0.030 0.000 0.803 202 P CB -0.168 31.527 31.700 -0.008 0.000 0.782 203 R N -1.865 118.644 120.500 0.014 0.000 2.210 203 R HA 0.066 4.398 4.340 -0.013 0.000 0.203 203 R C 2.544 178.991 176.300 0.245 0.000 1.010 203 R CA 0.371 56.522 56.100 0.085 0.000 1.008 203 R CB -0.522 29.802 30.300 0.039 0.000 0.923 203 R HN 0.308 nan 8.270 nan 0.000 0.469 204 Y N 0.734 121.117 120.300 0.137 0.000 2.114 204 Y HA -0.308 4.234 4.550 -0.013 0.000 0.282 204 Y C 2.735 178.835 175.900 0.333 0.000 1.165 204 Y CA 0.862 59.077 58.100 0.190 0.000 1.148 204 Y CB -0.128 38.388 38.460 0.093 0.000 0.972 204 Y HN 0.071 nan 8.280 nan 0.000 0.504 205 R N 0.740 121.568 120.500 0.548 0.000 2.091 205 R HA -0.176 4.156 4.340 -0.013 0.000 0.238 205 R C 1.753 178.128 176.300 0.126 0.000 1.136 205 R CA 1.729 57.954 56.100 0.208 0.000 0.959 205 R CB -0.063 30.183 30.300 -0.090 0.000 0.856 205 R HN 0.266 nan 8.270 nan 0.000 0.437 206 E N -0.026 120.255 120.200 0.135 0.000 2.347 206 E HA -0.083 4.259 4.350 -0.013 0.000 0.196 206 E C 1.510 178.192 176.600 0.136 0.000 1.008 206 E CA 0.891 57.350 56.400 0.099 0.000 0.852 206 E CB 0.065 29.811 29.700 0.077 0.000 0.783 206 E HN 0.451 nan 8.360 nan 0.000 0.505 207 A N 0.500 123.444 122.820 0.207 0.000 2.119 207 A HA 0.088 4.400 4.320 -0.013 0.000 0.216 207 A C 1.147 178.890 177.584 0.265 0.000 1.152 207 A CA 0.295 52.489 52.037 0.262 0.000 0.708 207 A CB 0.002 19.181 19.000 0.297 0.000 0.805 207 A HN 0.092 nan 8.150 nan 0.000 0.460 208 L N 0.439 121.783 121.223 0.202 0.000 2.334 208 L HA 0.450 4.782 4.340 -0.013 0.000 0.273 208 L C 0.194 177.118 176.870 0.090 0.000 1.013 208 L CA -1.273 53.671 54.840 0.173 0.000 0.816 208 L CB 1.917 44.096 42.059 0.200 0.000 1.278 208 L HN 0.164 nan 8.230 nan 0.000 0.431 209 V N 0.193 120.148 119.914 0.069 0.000 3.096 209 V HA 0.236 4.348 4.120 -0.013 0.000 0.306 209 V C -2.263 173.848 176.094 0.029 0.000 1.088 209 V CA -1.651 60.668 62.300 0.031 0.000 1.129 209 V CB -0.450 31.386 31.823 0.022 0.000 1.014 209 V HN 0.556 nan 8.190 nan 0.000 0.486 210 P HA 0.212 nan 4.420 nan 0.000 0.261 210 P C 1.009 178.320 177.300 0.018 0.000 1.173 210 P CA 1.940 65.040 63.100 -0.001 0.000 0.760 210 P CB 0.440 32.136 31.700 -0.006 0.000 0.783 211 G N 1.937 110.751 108.800 0.023 0.000 2.179 211 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.260 211 G HA3 -0.192 3.760 3.960 -0.013 0.000 0.260 211 G C 0.669 175.612 174.900 0.071 0.000 0.977 211 G CA -0.093 45.034 45.100 0.045 0.000 0.641 211 G HN 0.893 nan 8.290 nan 0.000 0.533 212 G N -0.577 108.272 108.800 0.082 0.000 2.636 212 G HA2 0.531 4.483 3.960 -0.013 0.000 0.246 212 G HA3 0.531 4.483 3.960 -0.013 0.000 0.246 212 G C 0.029 175.017 174.900 0.146 0.000 1.216 212 G CA -0.218 44.949 45.100 0.112 0.000 0.854 212 G HN 0.544 nan 8.290 nan 0.000 0.572 213 R N -0.571 119.999 120.500 0.117 0.000 2.599 213 R HA 0.608 4.940 4.340 -0.013 0.000 0.295 213 R C -0.338 175.971 176.300 0.016 0.000 0.963 213 R CA -0.382 55.761 56.100 0.070 0.000 0.883 213 R CB 2.160 32.452 30.300 -0.012 0.000 1.171 213 R HN 0.676 nan 8.270 nan 0.000 0.450 214 A N 4.015 126.820 122.820 -0.025 0.000 2.318 214 A HA 0.584 4.896 4.320 -0.013 0.000 0.317 214 A C -0.977 176.494 177.584 -0.189 0.000 1.159 214 A CA -0.666 51.273 52.037 -0.163 0.000 0.799 214 A CB 0.600 19.410 19.000 -0.317 0.000 1.194 214 A HN 0.607 nan 8.150 nan 0.000 0.479 215 L N 3.371 124.463 121.223 -0.219 0.000 2.316 215 L HA 0.444 4.776 4.340 -0.013 0.000 0.280 215 L C -1.251 175.502 176.870 -0.195 0.000 1.006 215 L CA -0.631 54.090 54.840 -0.199 0.000 0.836 215 L CB 1.222 43.178 42.059 -0.172 0.000 1.221 215 L HN 0.457 nan 8.230 nan 0.000 0.418 216 L N 3.040 124.142 121.223 -0.202 0.000 2.305 216 L HA 0.700 5.032 4.340 -0.013 0.000 0.284 216 L C 0.192 176.966 176.870 -0.160 0.000 1.013 216 L CA 0.334 54.971 54.840 -0.337 0.000 0.819 216 L CB 1.732 43.465 42.059 -0.544 0.000 1.227 216 L HN 0.553 nan 8.230 nan 0.000 0.417 217 T N 0.877 115.435 114.554 0.008 0.000 2.618 217 T HA 0.611 4.953 4.350 -0.013 0.000 0.286 217 T C 0.573 175.427 174.700 0.258 0.000 1.027 217 T CA 0.120 62.291 62.100 0.118 0.000 1.063 217 T CB 1.324 70.215 68.868 0.038 0.000 1.440 217 T HN 0.864 nan 8.240 nan 0.000 0.505 218 G N 0.783 109.682 108.800 0.165 0.000 2.148 218 G HA2 -0.185 3.767 3.960 -0.013 0.000 0.254 218 G HA3 -0.185 3.767 3.960 -0.013 0.000 0.254 218 G C 0.087 175.276 174.900 0.481 0.000 0.981 218 G CA 0.458 45.662 45.100 0.174 0.000 0.670 218 G HN 0.766 nan 8.290 nan 0.000 0.528 219 I N 1.713 122.573 120.570 0.483 0.000 2.301 219 I HA 0.259 4.421 4.170 -0.013 0.000 0.292 219 I C 0.656 176.999 176.117 0.377 0.000 1.046 219 I CA -1.210 60.336 61.300 0.408 0.000 1.282 219 I CB 0.869 39.035 38.000 0.276 0.000 1.409 219 I HN -0.143 nan 8.210 nan 0.000 0.484 220 L N 7.671 129.010 121.223 0.195 0.000 2.578 220 L HA -0.082 4.250 4.340 -0.013 0.000 0.279 220 L C 1.844 178.673 176.870 -0.068 0.000 1.227 220 L CA 0.549 55.280 54.840 -0.182 0.000 0.900 220 L CB 0.036 41.967 42.059 -0.214 0.000 1.144 220 L HN 0.685 nan 8.230 nan 0.000 0.496 221 K N 1.471 121.796 120.400 -0.125 0.000 2.160 221 K HA -0.163 4.149 4.320 -0.013 0.000 0.206 221 K C 0.347 176.927 176.600 -0.033 0.000 1.047 221 K CA 1.712 57.969 56.287 -0.050 0.000 0.930 221 K CB 0.043 32.504 32.500 -0.065 0.000 0.720 221 K HN 0.544 nan 8.250 nan 0.000 0.450 222 D N 0.265 120.631 120.400 -0.056 0.000 2.350 222 D HA 0.013 4.646 4.640 -0.013 0.000 0.213 222 D C 1.228 177.524 176.300 -0.007 0.000 1.031 222 D CA 0.251 54.232 54.000 -0.032 0.000 0.861 222 D CB 0.282 41.055 40.800 -0.045 0.000 0.926 222 D HN 0.151 nan 8.370 nan 0.000 0.520 223 R N 0.507 121.011 120.500 0.007 0.000 2.334 223 R HA 0.293 4.625 4.340 -0.013 0.000 0.216 223 R C 1.640 177.975 176.300 0.058 0.000 0.905 223 R CA -0.091 56.032 56.100 0.039 0.000 1.064 223 R CB -0.075 30.261 30.300 0.061 0.000 1.046 223 R HN 0.040 nan 8.270 nan 0.000 0.508 224 A N 2.329 125.181 122.820 0.053 0.000 1.908 224 A HA -0.084 4.228 4.320 -0.013 0.000 0.218 224 A C -0.574 177.049 177.584 0.064 0.000 1.181 224 A CA 1.134 53.212 52.037 0.068 0.000 0.627 224 A CB -1.113 17.922 19.000 0.057 0.000 0.818 224 A HN 0.141 nan 8.150 nan 0.000 0.445 225 P HA -0.170 nan 4.420 nan 0.000 0.216 225 P C 1.635 178.959 177.300 0.040 0.000 1.153 225 P CA 0.936 64.061 63.100 0.043 0.000 0.858 225 P CB -0.119 31.600 31.700 0.030 0.000 0.789 226 L N -0.489 120.757 121.223 0.038 0.000 2.021 226 L HA -0.204 4.128 4.340 -0.013 0.000 0.215 226 L C 2.167 179.053 176.870 0.026 0.000 1.074 226 L CA 2.045 56.904 54.840 0.032 0.000 0.760 226 L CB -1.072 41.010 42.059 0.039 0.000 0.889 226 L HN -0.165 nan 8.230 nan 0.000 0.433 227 V N -0.606 119.334 119.914 0.043 0.000 2.453 227 V HA -0.196 3.916 4.120 -0.013 0.000 0.247 227 V C 2.613 178.705 176.094 -0.004 0.000 1.048 227 V CA 1.746 64.060 62.300 0.023 0.000 1.049 227 V CB -0.727 31.134 31.823 0.063 0.000 0.672 227 V HN 0.426 nan 8.190 nan 0.000 0.457 228 R N 0.144 120.684 120.500 0.067 0.000 2.083 228 R HA -0.228 4.105 4.340 -0.013 0.000 0.237 228 R C 2.356 178.685 176.300 0.048 0.000 1.137 228 R CA 1.961 58.128 56.100 0.111 0.000 0.951 228 R CB -0.414 29.962 30.300 0.126 0.000 0.851 228 R HN 0.620 nan 8.270 nan 0.000 0.434 229 E N 0.645 120.865 120.200 0.033 0.000 2.021 229 E HA -0.250 4.092 4.350 -0.013 0.000 0.200 229 E C 2.027 178.625 176.600 -0.003 0.000 1.015 229 E CA 1.631 58.042 56.400 0.019 0.000 0.824 229 E CB -0.113 29.597 29.700 0.017 0.000 0.762 229 E HN 0.376 nan 8.360 nan 0.000 0.454 230 A N 0.571 123.376 122.820 -0.026 0.000 1.908 230 A HA -0.209 4.103 4.320 -0.013 0.000 0.218 230 A C 2.164 179.708 177.584 -0.067 0.000 1.181 230 A CA 1.845 53.854 52.037 -0.047 0.000 0.627 230 A CB -0.436 18.526 19.000 -0.065 0.000 0.818 230 A HN 0.298 nan 8.150 nan 0.000 0.445 231 M N -0.497 119.005 119.600 -0.162 0.000 2.132 231 M HA -0.055 4.417 4.480 -0.013 0.000 0.263 231 M C 2.527 178.820 176.300 -0.012 0.000 1.065 231 M CA 1.466 56.599 55.300 -0.279 0.000 1.122 231 M CB -1.621 30.369 32.600 -1.015 0.000 1.365 231 M HN 0.482 nan 8.290 nan 0.000 0.411 232 A N 0.286 123.115 122.820 0.015 0.000 1.883 232 A HA -0.045 4.267 4.320 -0.013 0.000 0.217 232 A C 2.390 180.014 177.584 0.067 0.000 1.186 232 A CA 2.029 54.116 52.037 0.084 0.000 0.624 232 A CB -1.480 17.568 19.000 0.080 0.000 0.822 232 A HN 0.523 nan 8.150 nan 0.000 0.444 233 G N -1.132 107.693 108.800 0.041 0.000 2.509 233 G HA2 0.141 4.093 3.960 -0.013 0.000 0.218 233 G HA3 0.141 4.093 3.960 -0.013 0.000 0.218 233 G C 1.331 176.251 174.900 0.033 0.000 1.124 233 G CA 1.046 46.164 45.100 0.029 0.000 0.776 233 G HN 0.834 nan 8.290 nan 0.000 0.547 234 A N -0.540 122.323 122.820 0.073 0.000 2.251 234 A HA 0.497 4.809 4.320 -0.013 0.000 0.209 234 A C 1.866 179.442 177.584 -0.012 0.000 1.187 234 A CA 1.195 53.282 52.037 0.084 0.000 0.823 234 A CB -0.231 18.907 19.000 0.230 0.000 0.846 234 A HN 1.477 nan 8.150 nan 0.000 0.486 235 G N -1.891 106.906 108.800 -0.004 0.000 2.134 235 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.209 235 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.209 235 G C -0.100 174.717 174.900 -0.138 0.000 0.993 235 G CA -0.101 44.945 45.100 -0.090 0.000 0.669 235 G HN 0.282 nan 8.290 nan 0.000 0.519 236 F N 0.956 120.914 119.950 0.012 0.000 2.375 236 F HA 0.639 5.159 4.527 -0.013 0.000 0.333 236 F C 1.356 177.240 175.800 0.140 0.000 1.104 236 F CA -0.520 57.518 58.000 0.063 0.000 1.149 236 F CB 0.897 39.888 39.000 -0.016 0.000 1.190 236 F HN -0.040 nan 8.300 nan 0.000 0.533 237 R N 2.948 123.672 120.500 0.374 0.000 2.312 237 R HA 0.376 4.709 4.340 -0.013 0.000 0.311 237 R C -2.684 173.804 176.300 0.314 0.000 1.004 237 R CA -1.905 54.358 56.100 0.271 0.000 0.902 237 R CB 0.603 30.996 30.300 0.156 0.000 1.073 237 R HN 0.241 nan 8.270 nan 0.000 0.457 238 P HA 0.082 nan 4.420 nan 0.000 0.275 238 P C -0.084 177.163 177.300 -0.088 0.000 1.227 238 P CA -0.081 62.968 63.100 -0.086 0.000 0.781 238 P CB 0.830 32.505 31.700 -0.042 0.000 0.906 239 L N 0.880 121.989 121.223 -0.190 0.000 2.435 239 L HA 0.306 4.638 4.340 -0.013 0.000 0.195 239 L C 0.968 177.800 176.870 -0.063 0.000 1.072 239 L CA 0.526 55.324 54.840 -0.070 0.000 0.833 239 L CB 0.078 42.123 42.059 -0.023 0.000 1.081 239 L HN 0.452 nan 8.230 nan 0.000 0.485 240 E N 0.382 120.508 120.200 -0.123 0.000 2.392 240 E HA 0.238 4.580 4.350 -0.013 0.000 0.281 240 E C -1.777 174.758 176.600 -0.109 0.000 1.088 240 E CA -0.528 55.829 56.400 -0.072 0.000 0.850 240 E CB 1.564 31.264 29.700 0.000 0.000 1.267 240 E HN 0.111 nan 8.360 nan 0.000 0.438 241 E N 0.347 120.506 120.200 -0.067 0.000 2.299 241 E HA 0.826 5.168 4.350 -0.013 0.000 0.265 241 E C -1.028 175.564 176.600 -0.014 0.000 0.911 241 E CA -1.275 55.093 56.400 -0.054 0.000 0.789 241 E CB 2.224 31.898 29.700 -0.044 0.000 1.246 241 E HN 0.643 nan 8.360 nan 0.000 0.427 242 A N 0.770 123.592 122.820 0.003 0.000 2.515 242 A HA 0.821 5.134 4.320 -0.013 0.000 0.298 242 A C -1.488 176.120 177.584 0.039 0.000 1.059 242 A CA -0.476 51.574 52.037 0.021 0.000 0.698 242 A CB 1.826 20.842 19.000 0.026 0.000 1.289 242 A HN 0.589 nan 8.150 nan 0.000 0.404 243 A N 0.709 123.556 122.820 0.046 0.000 2.435 243 A HA 0.879 5.191 4.320 -0.013 0.000 0.304 243 A C -0.776 176.856 177.584 0.079 0.000 1.064 243 A CA -0.363 51.714 52.037 0.066 0.000 0.727 243 A CB 1.558 20.584 19.000 0.044 0.000 1.284 243 A HN 1.193 nan 8.150 nan 0.000 0.415 244 E N 1.071 121.344 120.200 0.122 0.000 2.378 244 E HA 0.485 4.828 4.350 -0.013 0.000 0.282 244 E C 0.481 177.195 176.600 0.190 0.000 0.910 244 E CA 0.590 57.069 56.400 0.131 0.000 0.816 244 E CB 0.634 30.406 29.700 0.120 0.000 1.359 244 E HN 2.224 nan 8.360 nan 0.000 0.397 245 G N 4.217 113.087 108.800 0.116 0.000 2.565 245 G HA2 -0.419 3.533 3.960 -0.013 0.000 0.295 245 G HA3 -0.419 3.533 3.960 -0.013 0.000 0.295 245 G C 0.760 175.649 174.900 -0.018 0.000 1.165 245 G CA 0.475 45.627 45.100 0.086 0.000 0.977 245 G HN 0.596 nan 8.290 nan 0.000 0.546 246 E N 0.140 120.235 120.200 -0.175 0.000 2.481 246 E HA 0.166 4.508 4.350 -0.013 0.000 0.195 246 E C 0.143 176.374 176.600 -0.616 0.000 1.047 246 E CA 0.304 56.392 56.400 -0.520 0.000 0.867 246 E CB 0.157 29.341 29.700 -0.860 0.000 0.858 246 E HN 0.446 nan 8.360 nan 0.000 0.513 247 W N 0.847 122.162 121.300 0.024 0.000 2.689 247 W HA 0.416 5.068 4.660 -0.013 0.000 0.340 247 W C -0.256 176.277 176.519 0.024 0.000 1.060 247 W CA -1.036 56.327 57.345 0.030 0.000 1.218 247 W CB 1.156 30.634 29.460 0.029 0.000 1.410 247 W HN -0.310 nan 8.180 nan 0.000 0.528 248 V N 0.938 121.016 119.914 0.273 0.000 3.001 248 V HA 0.779 4.892 4.120 -0.013 0.000 0.314 248 V C -1.420 174.756 176.094 0.137 0.000 1.099 248 V CA -1.532 60.861 62.300 0.155 0.000 0.989 248 V CB 1.745 33.624 31.823 0.092 0.000 1.040 248 V HN 0.589 nan 8.190 nan 0.000 0.434 249 L N 2.858 124.123 121.223 0.070 0.000 2.356 249 L HA 0.729 5.061 4.340 -0.013 0.000 0.277 249 L C -1.273 175.584 176.870 -0.021 0.000 0.996 249 L CA -0.483 54.372 54.840 0.025 0.000 0.822 249 L CB 1.413 43.479 42.059 0.011 0.000 1.256 249 L HN 0.761 nan 8.230 nan 0.000 0.413 250 L N 5.416 126.611 121.223 -0.046 0.000 2.322 250 L HA 0.865 5.198 4.340 -0.013 0.000 0.281 250 L C -0.150 176.577 176.870 -0.239 0.000 1.014 250 L CA -0.587 54.175 54.840 -0.130 0.000 0.815 250 L CB 1.698 43.776 42.059 0.033 0.000 1.247 250 L HN 0.711 nan 8.230 nan 0.000 0.421 251 A N 3.038 125.575 122.820 -0.473 0.000 2.342 251 A HA 0.861 5.173 4.320 -0.013 0.000 0.323 251 A C -1.551 175.622 177.584 -0.685 0.000 1.125 251 A CA -0.350 51.428 52.037 -0.431 0.000 0.785 251 A CB 0.921 19.720 19.000 -0.335 0.000 1.221 251 A HN 0.599 nan 8.150 nan 0.000 0.463 252 Y N -0.067 120.139 120.300 -0.157 0.000 2.553 252 Y HA 0.623 5.166 4.550 -0.013 0.000 0.347 252 Y C 0.644 176.595 175.900 0.084 0.000 1.019 252 Y CA -0.445 57.633 58.100 -0.037 0.000 1.032 252 Y CB 2.720 41.075 38.460 -0.176 0.000 1.284 252 Y HN 0.898 nan 8.280 nan 0.000 0.466 253 G N 1.254 110.277 108.800 0.371 0.000 2.513 253 G HA2 0.676 4.628 3.960 -0.013 0.000 0.317 253 G HA3 0.676 4.628 3.960 -0.013 0.000 0.317 253 G C -1.231 173.863 174.900 0.324 0.000 1.277 253 G CA -0.965 44.311 45.100 0.293 0.000 0.955 253 G HN 0.657 nan 8.290 nan 0.000 0.484 254 R N 0.000 120.608 120.500 0.181 0.000 2.786 254 R HA 0.000 4.332 4.340 -0.013 0.000 0.208 254 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 254 R CB 0.000 30.069 30.300 -0.386 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535