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 3cjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDXDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA 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 0.000 176.443 176.300 0.238 0.000 1.140 1 M CA 0.000 55.494 55.300 0.324 0.000 0.988 1 M CB 0.000 32.856 32.600 0.427 0.000 1.302 2 W N 0.577 122.086 121.300 0.348 0.000 2.761 2 W HA 0.736 5.395 4.660 -0.001 0.000 0.340 2 W C -0.708 176.013 176.519 0.338 0.000 1.072 2 W CA -0.424 57.130 57.345 0.348 0.000 1.215 2 W CB 1.508 31.185 29.460 0.361 0.000 1.420 2 W HN 0.257 nan 8.180 nan 0.000 0.519 3 V N 2.677 122.797 119.914 0.342 0.000 2.513 3 V HA 0.278 4.398 4.120 -0.001 0.000 0.299 3 V C -1.289 174.696 176.094 -0.181 0.000 1.035 3 V CA -1.205 60.994 62.300 -0.170 0.000 0.889 3 V CB 1.323 32.731 31.823 -0.692 0.000 0.988 3 V HN 0.338 nan 8.190 nan 0.000 0.440 4 Y N 4.707 124.636 120.300 -0.620 0.000 2.353 4 Y HA 0.533 5.082 4.550 -0.001 0.000 0.340 4 Y C 0.474 175.952 175.900 -0.702 0.000 0.972 4 Y CA -0.728 56.780 58.100 -0.987 0.000 1.157 4 Y CB 0.841 38.608 38.460 -1.154 0.000 1.157 4 Y HN 0.548 nan 8.280 nan 0.000 0.495 5 R N 6.816 126.744 120.500 -0.954 0.000 2.229 5 R HA 0.540 4.880 4.340 -0.001 0.000 0.332 5 R C -1.451 174.466 176.300 -0.638 0.000 0.989 5 R CA -0.608 55.008 56.100 -0.806 0.000 0.842 5 R CB 0.917 30.736 30.300 -0.801 0.000 1.119 5 R HN 0.617 nan 8.270 nan 0.000 0.456 6 L N 2.288 123.278 121.223 -0.387 0.000 2.346 6 L HA 0.442 4.781 4.340 -0.001 0.000 0.274 6 L C -0.119 176.676 176.870 -0.126 0.000 1.007 6 L CA -0.786 53.893 54.840 -0.268 0.000 0.818 6 L CB 1.954 43.909 42.059 -0.174 0.000 1.284 6 L HN 0.365 nan 8.230 nan 0.000 0.424 7 K N 1.709 122.046 120.400 -0.106 0.000 2.312 7 K HA 0.635 4.954 4.320 -0.001 0.000 0.287 7 K C -0.038 176.540 176.600 -0.036 0.000 1.062 7 K CA 0.375 56.626 56.287 -0.059 0.000 0.934 7 K CB 0.584 33.048 32.500 -0.060 0.000 1.027 7 K HN 0.795 nan 8.250 nan 0.000 0.478 8 G N 1.501 110.289 108.800 -0.020 0.000 2.353 8 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.424 8 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.424 8 G C -0.665 174.233 174.900 -0.003 0.000 1.320 8 G CA -0.529 44.564 45.100 -0.012 0.000 0.995 8 G HN 0.649 nan 8.290 nan 0.000 0.580 9 T N -1.149 113.405 114.554 0.001 0.000 2.912 9 T HA 0.635 4.985 4.350 -0.001 0.000 0.280 9 T C 1.888 176.598 174.700 0.016 0.000 0.989 9 T CA -0.088 62.017 62.100 0.009 0.000 0.995 9 T CB 1.468 70.341 68.868 0.007 0.000 1.077 9 T HN 0.730 nan 8.240 nan 0.000 0.531 10 L N 0.194 121.435 121.223 0.030 0.000 2.013 10 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 10 L C 3.025 179.910 176.870 0.026 0.000 1.073 10 L CA 2.145 57.009 54.840 0.039 0.000 0.753 10 L CB -0.583 41.511 42.059 0.058 0.000 0.890 10 L HN 0.929 nan 8.230 nan 0.000 0.432 11 E N 0.153 120.365 120.200 0.020 0.000 2.106 11 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 11 E C 2.171 178.777 176.600 0.009 0.000 0.984 11 E CA 1.105 57.514 56.400 0.015 0.000 0.806 11 E CB -0.011 29.696 29.700 0.012 0.000 0.750 11 E HN 0.451 nan 8.360 nan 0.000 0.458 12 A N 0.770 123.594 122.820 0.007 0.000 1.968 12 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 12 A C 2.054 179.638 177.584 0.000 0.000 1.169 12 A CA 0.773 52.812 52.037 0.003 0.000 0.638 12 A CB -0.298 18.702 19.000 0.001 0.000 0.812 12 A HN 0.329 nan 8.150 nan 0.000 0.446 13 L N -0.879 120.342 121.223 -0.003 0.000 2.592 13 L HA -0.005 4.335 4.340 -0.001 0.000 0.227 13 L C 1.745 178.604 176.870 -0.018 0.000 1.127 13 L CA 0.451 55.281 54.840 -0.017 0.000 0.884 13 L CB -0.334 41.710 42.059 -0.025 0.000 1.065 13 L HN 0.345 nan 8.230 nan 0.000 0.457 14 D N 1.242 121.642 120.400 0.001 0.000 2.370 14 D HA -0.243 4.396 4.640 -0.001 0.000 0.190 14 D C -0.598 175.704 176.300 0.003 0.000 1.019 14 D CA 2.214 56.219 54.000 0.009 0.000 0.869 14 D CB -0.654 40.154 40.800 0.013 0.000 0.944 14 D HN 0.124 nan 8.370 nan 0.000 0.456 15 P HA -0.154 nan 4.420 nan 0.000 0.217 15 P C 1.607 178.901 177.300 -0.009 0.000 1.158 15 P CA 1.860 64.963 63.100 0.005 0.000 0.887 15 P CB -0.296 31.411 31.700 0.012 0.000 0.792 16 I N -5.612 114.919 120.570 -0.064 0.000 3.883 16 I HA 0.069 4.238 4.170 -0.001 0.000 0.326 16 I C 1.821 177.806 176.117 -0.220 0.000 1.283 16 I CA 0.544 61.733 61.300 -0.185 0.000 1.161 16 I CB -0.936 36.842 38.000 -0.371 0.000 1.012 16 I HN -0.207 nan 8.210 nan 0.000 0.421 17 L N 1.173 122.351 121.223 -0.075 0.000 2.013 17 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 17 L C 0.019 176.996 176.870 0.179 0.000 1.073 17 L CA 1.848 56.707 54.840 0.032 0.000 0.753 17 L CB -2.272 39.848 42.059 0.101 0.000 0.890 17 L HN 0.278 nan 8.230 nan 0.000 0.432 18 P HA -0.122 nan 4.420 nan 0.000 0.217 18 P C 1.620 179.047 177.300 0.210 0.000 1.150 18 P CA 1.643 64.868 63.100 0.209 0.000 0.832 18 P CB -0.220 31.540 31.700 0.099 0.000 0.787 19 G N 0.047 108.924 108.800 0.129 0.000 2.469 19 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 19 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 19 G C 1.457 176.500 174.900 0.238 0.000 1.150 19 G CA 0.648 45.873 45.100 0.208 0.000 0.763 19 G HN 0.242 nan 8.290 nan 0.000 0.561 20 L N -1.053 120.214 121.223 0.074 0.000 2.141 20 L HA 0.067 4.407 4.340 -0.001 0.000 0.209 20 L C 2.630 179.524 176.870 0.039 0.000 1.094 20 L CA 0.582 55.472 54.840 0.083 0.000 0.763 20 L CB -0.298 41.696 42.059 -0.109 0.000 0.908 20 L HN 0.165 nan 8.230 nan 0.000 0.437 21 F N 0.093 120.087 119.950 0.073 0.000 2.118 21 F HA -0.165 4.362 4.527 -0.001 0.000 0.293 21 F C 2.294 178.136 175.800 0.069 0.000 1.102 21 F CA 1.101 59.116 58.000 0.025 0.000 1.247 21 F CB -0.389 38.614 39.000 0.004 0.000 1.017 21 F HN 0.027 nan 8.300 nan 0.000 0.475 22 D N 0.117 120.690 120.400 0.290 0.000 2.170 22 D HA -0.208 4.431 4.640 -0.001 0.000 0.193 22 D C 2.434 178.852 176.300 0.197 0.000 1.004 22 D CA 1.604 55.724 54.000 0.200 0.000 0.860 22 D CB -0.974 39.929 40.800 0.173 0.000 0.931 22 D HN 0.328 nan 8.370 nan 0.000 0.448 23 G N -1.102 107.846 108.800 0.247 0.000 2.479 23 G HA2 0.045 4.005 3.960 -0.001 0.000 0.220 23 G HA3 0.045 4.005 3.960 -0.001 0.000 0.220 23 G C 1.173 176.324 174.900 0.419 0.000 1.115 23 G CA 1.165 46.445 45.100 0.300 0.000 0.757 23 G HN 0.602 nan 8.290 nan 0.000 0.560 24 G N -1.859 107.124 108.800 0.305 0.000 2.183 24 G HA2 0.248 4.207 3.960 -0.001 0.000 0.168 24 G HA3 0.248 4.207 3.960 -0.001 0.000 0.168 24 G C 0.415 175.180 174.900 -0.225 0.000 1.008 24 G CA 0.233 45.445 45.100 0.186 0.000 0.677 24 G HN 1.256 nan 8.290 nan 0.000 0.498 25 A N 0.210 122.562 122.820 -0.781 0.000 2.520 25 A HA 0.583 4.902 4.320 -0.001 0.000 0.235 25 A C 1.505 178.815 177.584 -0.456 0.000 1.065 25 A CA 0.746 52.010 52.037 -1.288 0.000 0.764 25 A CB 0.320 18.528 19.000 -1.320 0.000 1.002 25 A HN 0.292 nan 8.150 nan 0.000 0.502 26 R N 0.953 121.280 120.500 -0.289 0.000 2.254 26 R HA 0.246 4.585 4.340 -0.001 0.000 0.193 26 R C 0.688 177.055 176.300 0.112 0.000 0.929 26 R CA 0.871 56.973 56.100 0.003 0.000 1.038 26 R CB -0.079 30.245 30.300 0.040 0.000 1.009 26 R HN 1.037 nan 8.270 nan 0.000 0.512 27 G N 0.715 109.537 108.800 0.037 0.000 2.633 27 G HA2 0.418 4.377 3.960 -0.001 0.000 0.299 27 G HA3 0.418 4.377 3.960 -0.001 0.000 0.299 27 G C -1.947 173.054 174.900 0.168 0.000 1.501 27 G CA -0.725 44.470 45.100 0.158 0.000 0.887 27 G HN -0.091 nan 8.290 nan 0.000 0.561 28 L N 1.311 122.659 121.223 0.208 0.000 2.309 28 L HA 0.788 5.127 4.340 -0.001 0.000 0.282 28 L C -0.821 176.264 176.870 0.359 0.000 1.036 28 L CA -1.008 53.981 54.840 0.249 0.000 0.806 28 L CB 1.491 43.662 42.059 0.187 0.000 1.220 28 L HN 0.637 nan 8.230 nan 0.000 0.429 29 W N 4.475 125.899 121.300 0.205 0.000 2.543 29 W HA 0.358 5.017 4.660 -0.001 0.000 0.318 29 W C -0.193 176.373 176.519 0.078 0.000 1.002 29 W CA -1.285 56.141 57.345 0.134 0.000 1.302 29 W CB 0.898 30.481 29.460 0.205 0.000 1.299 29 W HN 0.642 nan 8.180 nan 0.000 0.424 30 E N 5.573 125.969 120.200 0.328 0.000 2.351 30 E HA 0.166 4.515 4.350 -0.001 0.000 0.266 30 E C 0.069 176.593 176.600 -0.127 0.000 1.031 30 E CA 0.452 56.911 56.400 0.098 0.000 0.911 30 E CB 0.621 30.382 29.700 0.101 0.000 0.986 30 E HN 0.470 nan 8.360 nan 0.000 0.446 31 R N 2.936 123.248 120.500 -0.314 0.000 2.950 31 R HA 0.192 4.531 4.340 -0.001 0.000 0.253 31 R C -0.694 175.463 176.300 -0.238 0.000 1.168 31 R CA -1.116 54.689 56.100 -0.492 0.000 1.014 31 R CB 0.475 30.143 30.300 -1.053 0.000 1.228 31 R HN 0.387 nan 8.270 nan 0.000 0.487 32 E N 0.919 120.990 120.200 -0.215 0.000 2.351 32 E HA -0.005 4.344 4.350 -0.001 0.000 0.241 32 E C 0.603 177.160 176.600 -0.071 0.000 1.243 32 E CA 1.472 57.804 56.400 -0.112 0.000 0.963 32 E CB -0.805 28.835 29.700 -0.101 0.000 1.042 32 E HN 0.771 nan 8.360 nan 0.000 0.468 33 G N 3.461 112.232 108.800 -0.048 0.000 2.159 33 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.256 33 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.256 33 G C -0.035 174.859 174.900 -0.011 0.000 0.977 33 G CA 0.365 45.450 45.100 -0.024 0.000 0.652 33 G HN 0.523 nan 8.290 nan 0.000 0.531 34 E N -1.284 118.914 120.200 -0.002 0.000 2.408 34 E HA 0.580 4.929 4.350 -0.001 0.000 0.275 34 E C -1.072 175.575 176.600 0.078 0.000 0.935 34 E CA -1.034 55.398 56.400 0.052 0.000 0.775 34 E CB 2.719 32.523 29.700 0.173 0.000 1.277 34 E HN 0.130 nan 8.360 nan 0.000 0.455 35 V N 1.650 121.622 119.914 0.098 0.000 2.370 35 V HA 0.255 4.375 4.120 -0.001 0.000 0.283 35 V C -1.113 175.118 176.094 0.229 0.000 1.023 35 V CA -0.705 61.676 62.300 0.135 0.000 0.857 35 V CB 0.468 32.333 31.823 0.070 0.000 0.985 35 V HN 0.562 nan 8.190 nan 0.000 0.443 36 W N 3.545 124.776 121.300 -0.115 0.000 2.331 36 W HA 0.695 5.355 4.660 -0.001 0.000 0.306 36 W C 0.297 176.752 176.519 -0.107 0.000 1.162 36 W CA -0.814 56.417 57.345 -0.189 0.000 1.232 36 W CB 1.226 30.559 29.460 -0.212 0.000 1.235 36 W HN 0.615 nan 8.180 nan 0.000 0.479 37 A N 4.789 127.577 122.820 -0.053 0.000 2.288 37 A HA 0.763 5.083 4.320 -0.001 0.000 0.320 37 A C -1.375 176.175 177.584 -0.057 0.000 1.217 37 A CA -0.590 51.454 52.037 0.012 0.000 0.840 37 A CB 0.208 19.258 19.000 0.083 0.000 1.179 37 A HN 0.391 nan 8.150 nan 0.000 0.504 38 F N 1.582 121.603 119.950 0.118 0.000 2.404 38 F HA 0.662 5.188 4.527 -0.001 0.000 0.345 38 F C -0.224 175.596 175.800 0.034 0.000 1.110 38 F CA 0.083 58.206 58.000 0.205 0.000 1.130 38 F CB 1.178 40.294 39.000 0.192 0.000 1.129 38 F HN 0.469 nan 8.300 nan 0.000 0.500 39 F N 2.849 123.045 119.950 0.410 0.000 2.603 39 F HA 0.424 4.950 4.527 -0.001 0.000 0.317 39 F C -1.724 174.296 175.800 0.367 0.000 1.066 39 F CA -1.964 56.252 58.000 0.359 0.000 0.941 39 F CB 1.647 40.923 39.000 0.460 0.000 1.291 39 F HN 0.198 nan 8.300 nan 0.000 0.472 40 P HA 0.054 nan 4.420 nan 0.000 0.215 40 P C -0.588 176.919 177.300 0.345 0.000 1.157 40 P CA 1.220 64.525 63.100 0.341 0.000 0.859 40 P CB 0.374 32.203 31.700 0.215 0.000 0.786 41 A N -2.039 120.871 122.820 0.149 0.000 2.566 41 A HA 0.676 4.995 4.320 -0.001 0.000 0.292 41 A C -2.923 174.259 177.584 -0.669 0.000 1.112 41 A CA -1.844 50.033 52.037 -0.266 0.000 0.707 41 A CB 0.342 19.209 19.000 -0.222 0.000 1.302 41 A HN -0.186 nan 8.150 nan 0.000 0.409 42 P HA 0.333 nan 4.420 nan 0.000 0.271 42 P C 0.424 176.975 177.300 -1.249 0.000 1.218 42 P CA 0.093 61.950 63.100 -2.071 0.000 0.780 42 P CB 0.724 31.120 31.700 -2.173 0.000 0.901 43 V N -2.373 116.881 119.914 -1.101 0.000 3.392 43 V HA 0.342 4.461 4.120 -0.001 0.000 0.294 43 V C -0.278 175.640 176.094 -0.295 0.000 1.561 43 V CA -0.096 61.910 62.300 -0.489 0.000 1.056 43 V CB -0.771 30.893 31.823 -0.265 0.000 0.882 43 V HN 0.565 nan 8.190 nan 0.000 0.440 44 D N 0.571 120.844 120.400 -0.212 0.000 4.494 44 D HA -0.135 4.504 4.640 -0.001 0.000 0.243 44 D C -0.872 175.378 176.300 -0.083 0.000 1.082 44 D CA 0.568 54.520 54.000 -0.080 0.000 1.170 44 D CB -1.208 39.512 40.800 -0.134 0.000 0.792 44 D HN 0.575 nan 8.370 nan 0.000 0.376 45 L N 3.921 125.114 121.223 -0.050 0.000 2.330 45 L HA 0.649 4.989 4.340 -0.001 0.000 0.271 45 L C -0.974 175.746 176.870 -0.250 0.000 1.013 45 L CA -1.843 52.851 54.840 -0.244 0.000 0.816 45 L CB 1.519 43.288 42.059 -0.483 0.000 1.287 45 L HN 0.175 nan 8.230 nan 0.000 0.435 46 P HA 0.010 nan 4.420 nan 0.000 0.253 46 P C 0.357 177.486 177.300 -0.286 0.000 1.260 46 P CA 0.654 63.514 63.100 -0.399 0.000 0.800 46 P CB -0.019 31.408 31.700 -0.455 0.000 1.162 47 Y N 0.166 120.524 120.300 0.097 0.000 2.470 47 Y HA 0.166 4.715 4.550 -0.001 0.000 0.284 47 Y C 1.062 177.014 175.900 0.087 0.000 1.188 47 Y CA -0.264 57.904 58.100 0.113 0.000 1.269 47 Y CB -0.172 38.385 38.460 0.161 0.000 1.094 47 Y HN -0.037 nan 8.280 nan 0.000 0.518 48 E N -1.272 119.026 120.200 0.163 0.000 3.916 48 E HA -0.188 4.161 4.350 -0.001 0.000 0.331 48 E C 1.224 177.791 176.600 -0.055 0.000 0.729 48 E CA 0.347 56.779 56.400 0.054 0.000 1.222 48 E CB -1.345 28.379 29.700 0.041 0.000 1.633 48 E HN 0.617 nan 8.360 nan 0.000 0.437 49 G N 0.235 108.946 108.800 -0.148 0.000 2.611 49 G HA2 0.450 4.409 3.960 -0.001 0.000 0.273 49 G HA3 0.450 4.409 3.960 -0.001 0.000 0.273 49 G C -0.197 174.307 174.900 -0.659 0.000 1.305 49 G CA -0.002 44.656 45.100 -0.737 0.000 1.010 49 G HN 0.053 nan 8.290 nan 0.000 0.509 50 V N -0.549 118.873 119.914 -0.819 0.000 2.760 50 V HA 0.418 4.538 4.120 -0.001 0.000 0.309 50 V C -1.266 174.589 176.094 -0.399 0.000 1.077 50 V CA -0.625 61.439 62.300 -0.392 0.000 0.910 50 V CB 1.989 33.665 31.823 -0.244 0.000 1.008 50 V HN 0.749 nan 8.190 nan 0.000 0.424 51 W N 2.105 123.369 121.300 -0.060 0.000 2.469 51 W HA 0.676 5.335 4.660 -0.001 0.000 0.320 51 W C 0.293 176.876 176.519 0.106 0.000 1.086 51 W CA -0.246 57.149 57.345 0.083 0.000 1.211 51 W CB 1.140 30.715 29.460 0.192 0.000 1.298 51 W HN 0.421 nan 8.180 nan 0.000 0.525 52 E N 1.745 122.137 120.200 0.319 0.000 2.292 52 E HA 0.115 4.464 4.350 -0.001 0.000 0.272 52 E C -0.999 175.494 176.600 -0.178 0.000 0.881 52 E CA -0.999 55.425 56.400 0.040 0.000 0.754 52 E CB 2.549 32.152 29.700 -0.162 0.000 1.201 52 E HN 0.566 nan 8.360 nan 0.000 0.425 53 E N 1.748 121.487 120.200 -0.769 0.000 2.313 53 E HA 0.379 4.728 4.350 -0.001 0.000 0.272 53 E C -0.760 175.563 176.600 -0.461 0.000 1.038 53 E CA -0.736 54.910 56.400 -1.256 0.000 0.863 53 E CB 1.267 29.915 29.700 -1.754 0.000 1.060 53 E HN 0.218 nan 8.360 nan 0.000 0.402 54 V N 0.624 120.381 119.914 -0.260 0.000 2.735 54 V HA 0.672 4.791 4.120 -0.001 0.000 0.310 54 V C 0.546 176.666 176.094 0.043 0.000 1.061 54 V CA -0.573 61.732 62.300 0.008 0.000 0.913 54 V CB 1.277 33.245 31.823 0.240 0.000 1.005 54 V HN 0.858 nan 8.190 nan 0.000 0.428 55 G N 2.681 111.527 108.800 0.077 0.000 2.138 55 G HA2 0.133 4.092 3.960 -0.001 0.000 0.244 55 G HA3 0.133 4.092 3.960 -0.001 0.000 0.244 55 G C -0.103 174.858 174.900 0.101 0.000 1.166 55 G CA 0.212 45.353 45.100 0.069 0.000 0.902 55 G HN 0.896 nan 8.290 nan 0.000 0.460 59 W N 0.080 121.388 121.300 0.013 0.000 2.658 59 W HA 0.280 4.940 4.660 -0.001 0.000 0.263 59 W C 1.906 178.473 176.519 0.081 0.000 1.274 59 W CA 0.133 57.495 57.345 0.028 0.000 1.343 59 W CB 0.027 29.476 29.460 -0.018 0.000 1.106 59 W HN 0.164 nan 8.180 nan 0.000 0.615 60 L N -0.233 121.135 121.223 0.242 0.000 1.994 60 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 60 L C 1.592 178.554 176.870 0.153 0.000 1.071 60 L CA 1.376 56.354 54.840 0.230 0.000 0.745 60 L CB -0.653 41.468 42.059 0.103 0.000 0.892 60 L HN -0.142 nan 8.230 nan 0.000 0.431 61 E N -0.598 119.610 120.200 0.013 0.000 2.320 61 E HA 0.155 4.504 4.350 -0.001 0.000 0.234 61 E C 0.620 177.171 176.600 -0.081 0.000 1.290 61 E CA 0.125 56.474 56.400 -0.084 0.000 1.545 61 E CB 0.346 29.985 29.700 -0.102 0.000 1.379 61 E HN 0.408 nan 8.360 nan 0.000 0.437 62 A N -0.040 122.777 122.820 -0.004 0.000 1.917 62 A HA 0.036 4.355 4.320 -0.001 0.000 0.200 62 A C 1.500 179.143 177.584 0.098 0.000 1.671 62 A CA -0.260 51.753 52.037 -0.040 0.000 1.034 62 A CB -0.611 18.248 19.000 -0.235 0.000 1.057 62 A HN 0.530 nan 8.150 nan 0.000 0.507 63 W N 1.960 123.308 121.300 0.081 0.000 2.378 63 W HA -0.101 4.558 4.660 -0.001 0.000 0.313 63 W C 1.980 178.546 176.519 0.078 0.000 1.197 63 W CA 2.049 59.452 57.345 0.096 0.000 1.304 63 W CB -0.363 29.162 29.460 0.109 0.000 1.148 63 W HN 0.156 nan 8.180 nan 0.000 0.494 64 R N 0.379 120.284 120.500 -0.992 0.000 2.132 64 R HA -0.276 4.063 4.340 -0.001 0.000 0.233 64 R C 2.464 178.552 176.300 -0.355 0.000 1.125 64 R CA 2.363 57.847 56.100 -1.027 0.000 0.914 64 R CB -1.270 28.434 30.300 -0.992 0.000 0.845 64 R HN 0.303 nan 8.270 nan 0.000 0.431 65 R N 0.886 121.251 120.500 -0.225 0.000 2.153 65 R HA -0.175 4.164 4.340 -0.001 0.000 0.252 65 R C 0.226 176.512 176.300 -0.025 0.000 1.158 65 R CA 2.195 58.244 56.100 -0.085 0.000 0.975 65 R CB -0.140 30.113 30.300 -0.080 0.000 0.871 65 R HN 0.303 nan 8.270 nan 0.000 0.450 66 D N 0.217 120.595 120.400 -0.036 0.000 2.427 66 D HA 0.063 4.703 4.640 -0.001 0.000 0.224 66 D C -0.130 176.184 176.300 0.023 0.000 1.157 66 D CA -0.007 53.999 54.000 0.010 0.000 0.828 66 D CB 0.279 41.094 40.800 0.026 0.000 0.974 66 D HN 0.129 nan 8.370 nan 0.000 0.498 67 L N 0.587 121.821 121.223 0.019 0.000 2.319 67 L HA 0.433 4.773 4.340 -0.001 0.000 0.281 67 L C -0.810 176.195 176.870 0.226 0.000 1.005 67 L CA -0.167 54.702 54.840 0.048 0.000 0.828 67 L CB 1.488 43.488 42.059 -0.100 0.000 1.227 67 L HN -0.275 nan 8.230 nan 0.000 0.415 68 K N 4.944 125.476 120.400 0.221 0.000 2.295 68 K HA 0.587 4.907 4.320 -0.001 0.000 0.239 68 K C -2.519 174.063 176.600 -0.030 0.000 0.991 68 K CA -1.933 54.388 56.287 0.057 0.000 0.845 68 K CB 1.834 34.362 32.500 0.047 0.000 1.197 68 K HN 0.432 nan 8.250 nan 0.000 0.441 69 P HA -0.082 nan 4.420 nan 0.000 0.262 69 P C -1.288 175.855 177.300 -0.261 0.000 1.182 69 P CA 0.296 63.187 63.100 -0.350 0.000 0.761 69 P CB 0.406 31.864 31.700 -0.404 0.000 0.795 70 A N 5.050 127.666 122.820 -0.340 0.000 2.279 70 A HA 0.296 4.615 4.320 -0.001 0.000 0.306 70 A C -0.115 177.287 177.584 -0.305 0.000 1.300 70 A CA -0.524 51.288 52.037 -0.375 0.000 0.925 70 A CB -0.391 18.246 19.000 -0.605 0.000 1.152 70 A HN 0.592 nan 8.150 nan 0.000 0.544 71 L N 2.940 124.032 121.223 -0.218 0.000 2.281 71 L HA 0.539 4.878 4.340 -0.001 0.000 0.285 71 L C 0.316 177.129 176.870 -0.096 0.000 1.074 71 L CA -0.155 54.582 54.840 -0.172 0.000 0.817 71 L CB 1.284 43.304 42.059 -0.065 0.000 1.168 71 L HN 0.756 nan 8.230 nan 0.000 0.434 72 A N 6.678 129.462 122.820 -0.060 0.000 2.984 72 A HA 0.522 4.842 4.320 -0.001 0.000 0.320 72 A C -2.583 175.033 177.584 0.052 0.000 1.142 72 A CA -1.176 50.867 52.037 0.010 0.000 0.772 72 A CB 0.479 19.497 19.000 0.029 0.000 1.195 72 A HN 0.434 nan 8.150 nan 0.000 0.459 73 P HA 0.075 nan 4.420 nan 0.000 0.264 73 P C -1.998 175.240 177.300 -0.103 0.000 1.183 73 P CA -0.464 62.607 63.100 -0.049 0.000 0.763 73 P CB 0.542 32.221 31.700 -0.035 0.000 0.807 74 P HA 0.146 nan 4.420 nan 0.000 0.258 74 P C -0.569 176.461 177.300 -0.451 0.000 1.416 74 P CA 0.176 63.054 63.100 -0.371 0.000 0.927 74 P CB 0.069 31.496 31.700 -0.456 0.000 1.444 75 F N -0.370 119.530 119.950 -0.083 0.000 2.450 75 F HA 0.491 5.017 4.527 -0.001 0.000 0.328 75 F C 0.583 176.247 175.800 -0.226 0.000 1.068 75 F CA -1.236 56.685 58.000 -0.131 0.000 1.007 75 F CB 1.692 40.621 39.000 -0.119 0.000 1.251 75 F HN -0.340 nan 8.300 nan 0.000 0.492 76 V N 2.676 122.519 119.914 -0.120 0.000 2.638 76 V HA 0.589 4.709 4.120 -0.001 0.000 0.306 76 V C -1.366 174.537 176.094 -0.319 0.000 1.052 76 V CA -0.683 61.371 62.300 -0.409 0.000 0.885 76 V CB 1.965 33.157 31.823 -1.050 0.000 0.999 76 V HN 0.494 nan 8.190 nan 0.000 0.424 77 V N 8.128 127.860 119.914 -0.303 0.000 2.364 77 V HA 0.484 4.603 4.120 -0.001 0.000 0.272 77 V C -0.024 175.947 176.094 -0.205 0.000 1.036 77 V CA -0.323 61.835 62.300 -0.236 0.000 0.880 77 V CB 1.028 32.713 31.823 -0.230 0.000 0.991 77 V HN 0.703 nan 8.190 nan 0.000 0.460 78 L N 4.197 125.330 121.223 -0.149 0.000 2.334 78 L HA 0.812 5.151 4.340 -0.001 0.000 0.276 78 L C 0.575 177.336 176.870 -0.183 0.000 1.014 78 L CA -0.552 54.270 54.840 -0.031 0.000 0.815 78 L CB 1.799 43.826 42.059 -0.054 0.000 1.268 78 L HN 0.701 nan 8.230 nan 0.000 0.428 79 A N 3.392 125.930 122.820 -0.469 0.000 2.313 79 A HA 0.440 4.759 4.320 -0.001 0.000 0.261 79 A C -1.779 175.281 177.584 -0.875 0.000 1.090 79 A CA -1.147 50.307 52.037 -0.971 0.000 0.807 79 A CB -0.031 17.781 19.000 -1.979 0.000 1.055 79 A HN 0.642 nan 8.150 nan 0.000 0.492 80 P HA -0.149 nan 4.420 nan 0.000 0.220 80 P C 0.625 177.852 177.300 -0.122 0.000 1.144 80 P CA 1.976 64.931 63.100 -0.242 0.000 0.800 80 P CB -0.004 31.681 31.700 -0.026 0.000 0.772 81 W N -2.996 118.236 121.300 -0.113 0.000 3.220 81 W HA 0.277 4.936 4.660 -0.001 0.000 0.328 81 W C 0.364 176.900 176.519 0.028 0.000 1.205 81 W CA -0.422 56.889 57.345 -0.058 0.000 1.773 81 W CB -1.602 27.805 29.460 -0.088 0.000 1.086 81 W HN -0.053 nan 8.180 nan 0.000 0.622 82 H N 1.318 120.248 119.070 -0.234 0.000 2.615 82 H HA 0.367 4.923 4.556 -0.001 0.000 0.363 82 H C 0.630 175.987 175.328 0.048 0.000 1.148 82 H CA 0.599 56.605 56.048 -0.070 0.000 1.401 82 H CB 1.237 30.904 29.762 -0.158 0.000 1.461 82 H HN -0.062 nan 8.280 nan 0.000 0.588 83 T N -0.047 114.659 114.554 0.254 0.000 2.908 83 T HA 0.298 4.647 4.350 -0.001 0.000 0.290 83 T C -1.044 173.825 174.700 0.282 0.000 1.034 83 T CA -1.018 61.205 62.100 0.205 0.000 1.010 83 T CB 1.831 70.777 68.868 0.129 0.000 1.068 83 T HN 0.648 nan 8.240 nan 0.000 0.481 84 W N 2.094 123.393 121.300 -0.003 0.000 3.259 84 W HA 0.325 4.984 4.660 -0.001 0.000 0.331 84 W C -0.220 176.291 176.519 -0.013 0.000 1.144 84 W CA -0.677 56.656 57.345 -0.021 0.000 1.227 84 W CB 2.271 31.716 29.460 -0.025 0.000 1.371 84 W HN 0.941 nan 8.180 nan 0.000 0.491 85 E N 2.762 122.631 120.200 -0.551 0.000 2.079 85 E HA 0.066 4.415 4.350 -0.001 0.000 0.191 85 E C 1.482 177.884 176.600 -0.331 0.000 0.961 85 E CA 0.304 56.494 56.400 -0.350 0.000 0.823 85 E CB -0.012 29.492 29.700 -0.327 0.000 0.789 85 E HN 0.588 nan 8.360 nan 0.000 0.459 86 G N 0.740 109.161 108.800 -0.632 0.000 3.365 86 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.238 86 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.238 86 G C 0.723 175.713 174.900 0.150 0.000 1.264 86 G CA 0.495 45.507 45.100 -0.146 0.000 0.876 86 G HN 0.305 nan 8.290 nan 0.000 0.610 87 A N -0.075 122.827 122.820 0.137 0.000 2.251 87 A HA 0.298 4.617 4.320 -0.001 0.000 0.209 87 A C 1.102 178.757 177.584 0.118 0.000 1.187 87 A CA 0.590 52.690 52.037 0.104 0.000 0.823 87 A CB -0.134 18.892 19.000 0.045 0.000 0.846 87 A HN 0.668 nan 8.150 nan 0.000 0.486 88 E N -0.304 120.016 120.200 0.201 0.000 2.459 88 E HA 0.142 4.491 4.350 -0.001 0.000 0.264 88 E C -0.365 176.251 176.600 0.026 0.000 1.055 88 E CA 0.459 56.902 56.400 0.072 0.000 0.957 88 E CB 0.299 30.018 29.700 0.031 0.000 0.952 88 E HN 0.424 nan 8.360 nan 0.000 0.448 89 I N 4.902 125.450 120.570 -0.037 0.000 2.379 89 I HA 0.153 4.323 4.170 -0.001 0.000 0.290 89 I C -1.973 174.199 176.117 0.092 0.000 1.063 89 I CA -1.998 59.324 61.300 0.037 0.000 1.351 89 I CB 0.692 38.716 38.000 0.040 0.000 1.410 89 I HN 0.232 nan 8.210 nan 0.000 0.505 90 P HA 0.193 nan 4.420 nan 0.000 0.281 90 P C -0.966 176.334 177.300 0.000 0.000 1.252 90 P CA -0.427 62.658 63.100 -0.025 0.000 0.778 90 P CB 1.060 32.752 31.700 -0.013 0.000 0.895 91 L N 4.751 125.941 121.223 -0.055 0.000 2.318 91 L HA 0.266 4.605 4.340 -0.001 0.000 0.277 91 L C -0.189 176.618 176.870 -0.104 0.000 1.008 91 L CA -0.575 54.214 54.840 -0.086 0.000 0.846 91 L CB 1.434 43.394 42.059 -0.165 0.000 1.220 91 L HN 0.107 nan 8.230 nan 0.000 0.423 92 V N 5.617 125.483 119.914 -0.080 0.000 2.408 92 V HA 0.434 4.553 4.120 -0.001 0.000 0.267 92 V C 0.081 176.114 176.094 -0.101 0.000 1.047 92 V CA -0.190 62.053 62.300 -0.095 0.000 0.937 92 V CB 1.127 32.908 31.823 -0.069 0.000 0.999 92 V HN 0.375 nan 8.190 nan 0.000 0.472 93 I N 4.499 124.992 120.570 -0.128 0.000 2.531 93 I HA 0.332 4.502 4.170 -0.001 0.000 0.283 93 I C 0.003 176.045 176.117 -0.124 0.000 1.083 93 I CA -0.443 60.791 61.300 -0.110 0.000 1.071 93 I CB 1.780 39.719 38.000 -0.102 0.000 1.210 93 I HN 0.663 nan 8.210 nan 0.000 0.450 94 E N 7.586 127.725 120.200 -0.101 0.000 2.316 94 E HA 0.306 4.655 4.350 -0.001 0.000 0.275 94 E C -2.216 174.383 176.600 -0.002 0.000 1.029 94 E CA -1.467 54.888 56.400 -0.076 0.000 0.871 94 E CB 1.000 30.710 29.700 0.016 0.000 1.022 94 E HN 0.233 nan 8.360 nan 0.000 0.418 95 P HA 0.055 nan 4.420 nan 0.000 0.261 95 P C -0.448 176.890 177.300 0.064 0.000 1.203 95 P CA 0.253 63.402 63.100 0.083 0.000 0.767 95 P CB 1.014 32.850 31.700 0.227 0.000 0.785 96 G N 1.902 110.699 108.800 -0.004 0.000 3.187 96 G HA2 0.355 4.314 3.960 -0.001 0.000 0.175 96 G HA3 0.355 4.314 3.960 -0.001 0.000 0.175 96 G C -0.078 174.794 174.900 -0.048 0.000 1.112 96 G CA -0.585 44.500 45.100 -0.024 0.000 0.821 96 G HN 0.332 nan 8.290 nan 0.000 0.636 97 M N 1.265 120.836 119.600 -0.049 0.000 2.549 97 M HA 0.512 4.991 4.480 -0.001 0.000 0.273 97 M C 0.176 176.458 176.300 -0.030 0.000 1.213 97 M CA 0.022 55.294 55.300 -0.047 0.000 0.976 97 M CB 0.761 33.330 32.600 -0.052 0.000 1.457 97 M HN 0.431 nan 8.290 nan 0.000 0.485 98 A N 0.223 123.027 122.820 -0.026 0.000 2.422 98 A HA 0.652 4.971 4.320 -0.001 0.000 0.302 98 A C -1.255 176.350 177.584 0.034 0.000 1.041 98 A CA -0.615 51.424 52.037 0.003 0.000 0.708 98 A CB 1.084 20.063 19.000 -0.034 0.000 1.257 98 A HN 0.275 nan 8.150 nan 0.000 0.414 99 F N 1.994 121.901 119.950 -0.071 0.000 2.459 99 F HA 0.460 4.986 4.527 -0.001 0.000 0.346 99 F C 1.239 176.995 175.800 -0.074 0.000 1.128 99 F CA 1.495 59.448 58.000 -0.078 0.000 1.268 99 F CB 0.992 39.930 39.000 -0.104 0.000 1.161 99 F HN 1.372 nan 8.300 nan 0.000 0.583 100 G N 2.648 111.293 108.800 -0.258 0.000 2.427 100 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.193 100 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.193 100 G C 0.362 175.174 174.900 -0.148 0.000 1.086 100 G CA 0.127 45.162 45.100 -0.108 0.000 0.818 100 G HN 1.124 nan 8.290 nan 0.000 0.490 101 T N -3.069 111.360 114.554 -0.207 0.000 3.067 101 T HA 0.438 4.788 4.350 -0.001 0.000 0.257 101 T C 2.321 176.990 174.700 -0.050 0.000 1.105 101 T CA 1.731 63.782 62.100 -0.082 0.000 1.104 101 T CB 0.494 69.350 68.868 -0.021 0.000 0.925 101 T HN 2.202 nan 8.240 nan 0.000 0.498 102 G N 1.126 109.848 108.800 -0.131 0.000 2.213 102 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.236 102 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.236 102 G C 0.162 174.906 174.900 -0.260 0.000 0.991 102 G CA 0.086 45.068 45.100 -0.197 0.000 0.629 102 G HN 0.665 nan 8.290 nan 0.000 0.517 103 H N 0.652 119.653 119.070 -0.116 0.000 2.713 103 H HA 0.468 5.023 4.556 -0.001 0.000 0.294 103 H C 0.503 175.808 175.328 -0.038 0.000 1.366 103 H CA 0.392 56.398 56.048 -0.070 0.000 1.139 103 H CB -0.129 29.605 29.762 -0.047 0.000 1.487 103 H HN 0.513 nan 8.280 nan 0.000 0.504 104 H N -0.482 118.523 119.070 -0.107 0.000 2.961 104 H HA 0.093 4.648 4.556 -0.001 0.000 0.371 104 H C 0.426 175.685 175.328 -0.115 0.000 1.190 104 H CA -0.489 55.495 56.048 -0.107 0.000 1.138 104 H CB 1.669 31.348 29.762 -0.138 0.000 1.816 104 H HN 0.256 nan 8.280 nan 0.000 0.551 105 E N 0.575 120.437 120.200 -0.563 0.000 2.085 105 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 105 E C 1.919 178.446 176.600 -0.122 0.000 0.994 105 E CA 2.646 58.876 56.400 -0.282 0.000 0.801 105 E CB 0.064 29.613 29.700 -0.251 0.000 0.743 105 E HN 0.760 nan 8.360 nan 0.000 0.453 106 T N -2.147 112.355 114.554 -0.086 0.000 2.777 106 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 106 T C 2.046 176.774 174.700 0.048 0.000 1.040 106 T CA 1.579 63.682 62.100 0.004 0.000 1.141 106 T CB -0.814 68.020 68.868 -0.057 0.000 0.868 106 T HN 0.016 nan 8.240 nan 0.000 0.444 107 T N 1.750 116.354 114.554 0.083 0.000 2.684 107 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 107 T C 2.200 176.893 174.700 -0.012 0.000 1.036 107 T CA 1.351 63.473 62.100 0.036 0.000 1.148 107 T CB -0.257 68.619 68.868 0.013 0.000 0.863 107 T HN 0.401 nan 8.240 nan 0.000 0.436 108 R N 0.289 120.775 120.500 -0.024 0.000 2.090 108 R HA 0.123 4.462 4.340 -0.001 0.000 0.228 108 R C 2.499 178.805 176.300 0.011 0.000 1.110 108 R CA 0.833 56.917 56.100 -0.027 0.000 0.973 108 R CB -0.466 29.807 30.300 -0.046 0.000 0.869 108 R HN 0.349 nan 8.270 nan 0.000 0.440 109 L N 0.084 121.320 121.223 0.022 0.000 2.083 109 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 109 L C 2.644 179.542 176.870 0.048 0.000 1.083 109 L CA 1.266 56.132 54.840 0.043 0.000 0.752 109 L CB -0.553 41.542 42.059 0.060 0.000 0.899 109 L HN 0.241 nan 8.230 nan 0.000 0.433 110 A N 0.132 122.973 122.820 0.034 0.000 1.902 110 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 110 A C 2.268 179.875 177.584 0.039 0.000 1.181 110 A CA 1.461 53.515 52.037 0.027 0.000 0.623 110 A CB -0.700 18.303 19.000 0.006 0.000 0.818 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 L N -0.757 120.481 121.223 0.023 0.000 2.046 111 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 111 L C 2.593 179.599 176.870 0.227 0.000 1.077 111 L CA 1.863 56.739 54.840 0.059 0.000 0.747 111 L CB -0.438 41.622 42.059 0.001 0.000 0.896 111 L HN 0.373 nan 8.230 nan 0.000 0.432 112 K N -0.119 120.369 120.400 0.148 0.000 2.148 112 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 112 K C 2.177 178.841 176.600 0.106 0.000 1.050 112 K CA 1.214 57.573 56.287 0.120 0.000 0.942 112 K CB -0.197 32.342 32.500 0.065 0.000 0.724 112 K HN 0.273 nan 8.250 nan 0.000 0.446 113 A N 1.346 124.236 122.820 0.116 0.000 1.968 113 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 113 A C 2.076 179.781 177.584 0.202 0.000 1.169 113 A CA 0.904 53.039 52.037 0.164 0.000 0.638 113 A CB -0.493 18.607 19.000 0.167 0.000 0.812 113 A HN 0.126 nan 8.150 nan 0.000 0.446 114 L N -0.613 120.709 121.223 0.166 0.000 2.042 114 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 114 L C 3.066 180.026 176.870 0.150 0.000 1.076 114 L CA 1.178 56.118 54.840 0.167 0.000 0.749 114 L CB -0.544 41.613 42.059 0.164 0.000 0.893 114 L HN 0.428 nan 8.230 nan 0.000 0.432 115 A N 0.035 122.936 122.820 0.134 0.000 1.933 115 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 115 A C 2.372 179.937 177.584 -0.032 0.000 1.175 115 A CA 1.428 53.480 52.037 0.026 0.000 0.628 115 A CB -0.421 18.547 19.000 -0.054 0.000 0.814 115 A HN 0.363 nan 8.150 nan 0.000 0.444 116 R N -1.749 118.707 120.500 -0.073 0.000 2.193 116 R HA 0.020 4.360 4.340 -0.001 0.000 0.213 116 R C 1.369 177.440 176.300 -0.382 0.000 1.055 116 R CA 1.112 57.059 56.100 -0.256 0.000 0.995 116 R CB -0.129 29.925 30.300 -0.409 0.000 0.893 116 R HN 0.651 nan 8.270 nan 0.000 0.459 117 H N -0.736 118.344 119.070 0.016 0.000 2.788 117 H HA 0.160 4.715 4.556 -0.001 0.000 0.262 117 H C 0.334 175.677 175.328 0.025 0.000 0.968 117 H CA -0.157 55.902 56.048 0.018 0.000 1.218 117 H CB 0.545 30.316 29.762 0.016 0.000 1.443 117 H HN 0.020 nan 8.280 nan 0.000 0.478 118 L N 3.413 124.713 121.223 0.128 0.000 2.325 118 L HA 0.187 4.526 4.340 -0.001 0.000 0.284 118 L C -0.025 176.884 176.870 0.066 0.000 1.089 118 L CA -0.435 54.464 54.840 0.098 0.000 0.836 118 L CB 0.297 42.412 42.059 0.094 0.000 1.184 118 L HN -0.106 nan 8.230 nan 0.000 0.444 119 R N 5.267 125.803 120.500 0.061 0.000 2.410 119 R HA 0.387 4.726 4.340 -0.001 0.000 0.288 119 R C -2.396 173.927 176.300 0.039 0.000 1.051 119 R CA -2.084 54.041 56.100 0.042 0.000 1.021 119 R CB 0.307 30.633 30.300 0.042 0.000 1.032 119 R HN 0.420 nan 8.270 nan 0.000 0.481 120 P HA -0.004 nan 4.420 nan 0.000 0.264 120 P C 0.759 178.077 177.300 0.029 0.000 1.183 120 P CA 0.927 64.044 63.100 0.028 0.000 0.763 120 P CB 0.479 32.190 31.700 0.019 0.000 0.807 121 G N 2.043 110.862 108.800 0.032 0.000 2.254 121 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.225 121 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.225 121 G C 0.039 174.963 174.900 0.040 0.000 1.003 121 G CA -0.312 44.806 45.100 0.031 0.000 0.622 121 G HN 0.510 nan 8.290 nan 0.000 0.507 122 D N 1.737 122.166 120.400 0.049 0.000 2.571 122 D HA 0.265 4.904 4.640 -0.001 0.000 0.231 122 D C 0.794 177.143 176.300 0.082 0.000 1.133 122 D CA 0.680 54.719 54.000 0.065 0.000 0.862 122 D CB 0.496 41.340 40.800 0.073 0.000 1.179 122 D HN 0.405 nan 8.370 nan 0.000 0.474 123 K N 1.202 121.668 120.400 0.110 0.000 2.276 123 K HA 0.348 4.667 4.320 -0.001 0.000 0.285 123 K C -0.649 176.130 176.600 0.298 0.000 1.062 123 K CA -0.542 55.860 56.287 0.190 0.000 0.918 123 K CB 1.201 33.801 32.500 0.167 0.000 1.055 123 K HN 0.109 nan 8.250 nan 0.000 0.477 124 V N 4.731 124.768 119.914 0.205 0.000 2.495 124 V HA 0.297 4.416 4.120 -0.001 0.000 0.298 124 V C -0.812 175.169 176.094 -0.188 0.000 1.031 124 V CA -1.023 61.301 62.300 0.041 0.000 0.871 124 V CB 1.540 33.357 31.823 -0.010 0.000 0.988 124 V HN 0.527 nan 8.190 nan 0.000 0.432 125 L N 4.122 125.048 121.223 -0.495 0.000 2.287 125 L HA 0.658 4.997 4.340 -0.001 0.000 0.287 125 L C -0.559 176.070 176.870 -0.403 0.000 1.022 125 L CA 0.054 54.420 54.840 -0.790 0.000 0.814 125 L CB 1.452 42.627 42.059 -1.473 0.000 1.217 125 L HN 0.695 nan 8.230 nan 0.000 0.420 126 D N 4.750 124.976 120.400 -0.290 0.000 2.485 126 D HA 0.210 4.850 4.640 -0.001 0.000 0.229 126 D C -1.064 175.153 176.300 -0.137 0.000 1.101 126 D CA -0.320 53.578 54.000 -0.170 0.000 0.906 126 D CB 0.613 41.348 40.800 -0.109 0.000 1.019 126 D HN 0.478 nan 8.370 nan 0.000 0.516 127 L N 3.710 124.852 121.223 -0.136 0.000 2.278 127 L HA 0.568 4.907 4.340 -0.001 0.000 0.287 127 L C 0.908 177.748 176.870 -0.049 0.000 1.072 127 L CA 0.642 55.428 54.840 -0.089 0.000 0.819 127 L CB 0.643 42.658 42.059 -0.073 0.000 1.176 127 L HN 0.601 nan 8.230 nan 0.000 0.435 128 G N 2.378 111.161 108.800 -0.030 0.000 2.392 128 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.215 128 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.215 128 G C 0.618 175.515 174.900 -0.005 0.000 1.097 128 G CA 0.242 45.328 45.100 -0.023 0.000 0.840 128 G HN 0.800 nan 8.290 nan 0.000 0.492 129 T N -0.493 114.073 114.554 0.020 0.000 2.849 129 T HA 0.228 4.577 4.350 -0.001 0.000 0.270 129 T C 2.720 177.444 174.700 0.039 0.000 1.066 129 T CA 2.912 65.047 62.100 0.058 0.000 1.130 129 T CB -0.621 68.353 68.868 0.177 0.000 0.864 129 T HN 2.295 nan 8.240 nan 0.000 0.481 130 G N 0.663 109.471 108.800 0.014 0.000 2.692 130 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.339 130 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.339 130 G C 1.387 176.264 174.900 -0.039 0.000 1.226 130 G CA 1.939 47.046 45.100 0.012 0.000 0.979 130 G HN 1.130 nan 8.290 nan 0.000 0.549 131 S N 0.932 116.618 115.700 -0.023 0.000 2.561 131 S HA 0.370 4.840 4.470 -0.001 0.000 0.225 131 S C 2.310 176.847 174.600 -0.106 0.000 0.977 131 S CA 1.378 59.531 58.200 -0.078 0.000 0.926 131 S CB 0.141 63.303 63.200 -0.063 0.000 0.769 131 S HN 2.795 nan 8.310 nan 0.000 0.533 132 G N 0.371 109.150 108.800 -0.035 0.000 2.176 132 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.253 132 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.253 132 G C 0.773 175.724 174.900 0.084 0.000 0.979 132 G CA 0.407 45.565 45.100 0.096 0.000 0.641 132 G HN 0.973 nan 8.290 nan 0.000 0.530 133 V N 0.811 120.717 119.914 -0.013 0.000 2.380 133 V HA -0.151 3.968 4.120 -0.001 0.000 0.251 133 V C 2.613 178.636 176.094 -0.118 0.000 1.063 133 V CA 2.917 65.171 62.300 -0.078 0.000 1.055 133 V CB -0.242 31.514 31.823 -0.112 0.000 0.657 133 V HN 0.554 nan 8.190 nan 0.000 0.455 134 L N -0.077 121.097 121.223 -0.081 0.000 2.095 134 L HA 0.055 4.395 4.340 -0.001 0.000 0.204 134 L C 2.860 179.675 176.870 -0.091 0.000 1.080 134 L CA 1.324 56.095 54.840 -0.116 0.000 0.759 134 L CB -1.055 40.959 42.059 -0.075 0.000 0.914 134 L HN 0.382 nan 8.230 nan 0.000 0.439 135 A N 0.604 123.402 122.820 -0.036 0.000 1.940 135 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 135 A C 2.222 179.774 177.584 -0.054 0.000 1.176 135 A CA 1.635 53.634 52.037 -0.063 0.000 0.631 135 A CB -0.657 18.299 19.000 -0.073 0.000 0.814 135 A HN 0.363 nan 8.150 nan 0.000 0.446 136 I N -0.558 120.003 120.570 -0.015 0.000 2.286 136 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 136 I C 2.973 179.045 176.117 -0.074 0.000 1.104 136 I CA 0.887 62.175 61.300 -0.020 0.000 1.397 136 I CB -0.346 37.650 38.000 -0.006 0.000 1.072 136 I HN 0.340 nan 8.210 nan 0.000 0.417 137 A N 0.894 123.599 122.820 -0.191 0.000 1.917 137 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 137 A C 2.530 180.104 177.584 -0.017 0.000 1.182 137 A CA 2.126 53.981 52.037 -0.303 0.000 0.633 137 A CB -0.928 17.630 19.000 -0.737 0.000 0.819 137 A HN 0.445 nan 8.150 nan 0.000 0.448 138 A N -0.510 122.297 122.820 -0.022 0.000 1.933 138 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 138 A C 1.942 179.547 177.584 0.035 0.000 1.175 138 A CA 1.609 53.662 52.037 0.027 0.000 0.628 138 A CB -0.407 18.585 19.000 -0.012 0.000 0.814 138 A HN 0.544 nan 8.150 nan 0.000 0.444 139 E N 0.131 120.336 120.200 0.009 0.000 2.106 139 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 139 E C 1.747 178.375 176.600 0.046 0.000 0.984 139 E CA 0.792 57.202 56.400 0.016 0.000 0.806 139 E CB -0.247 29.451 29.700 -0.002 0.000 0.750 139 E HN 0.431 nan 8.360 nan 0.000 0.458 140 K N 0.715 121.159 120.400 0.073 0.000 2.152 140 K HA -0.069 4.251 4.320 -0.001 0.000 0.206 140 K C 2.082 178.753 176.600 0.119 0.000 1.048 140 K CA 0.645 57.001 56.287 0.115 0.000 0.933 140 K CB -0.251 32.369 32.500 0.200 0.000 0.721 140 K HN 0.217 nan 8.250 nan 0.000 0.447 141 L N -0.003 121.302 121.223 0.137 0.000 2.612 141 L HA 0.079 4.419 4.340 -0.001 0.000 0.230 141 L C 0.887 177.793 176.870 0.060 0.000 1.140 141 L CA 0.332 55.233 54.840 0.100 0.000 0.896 141 L CB -0.246 41.894 42.059 0.135 0.000 1.065 141 L HN 0.353 nan 8.230 nan 0.000 0.447 142 G N 0.050 108.881 108.800 0.052 0.000 2.137 142 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.237 142 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.237 142 G C 0.398 175.320 174.900 0.036 0.000 1.002 142 G CA -0.113 45.009 45.100 0.037 0.000 0.702 142 G HN 0.513 nan 8.290 nan 0.000 0.515 143 G N -0.605 108.219 108.800 0.040 0.000 2.434 143 G HA2 0.610 4.569 3.960 -0.001 0.000 0.330 143 G HA3 0.610 4.569 3.960 -0.001 0.000 0.330 143 G C -0.235 174.682 174.900 0.027 0.000 1.155 143 G CA -0.805 44.318 45.100 0.039 0.000 0.917 143 G HN 0.319 nan 8.290 nan 0.000 0.493 144 K N 0.539 120.961 120.400 0.036 0.000 2.262 144 K HA 0.555 4.875 4.320 -0.001 0.000 0.282 144 K C 0.027 176.643 176.600 0.025 0.000 1.066 144 K CA -0.074 56.228 56.287 0.026 0.000 0.901 144 K CB 1.567 34.093 32.500 0.043 0.000 1.089 144 K HN 0.543 nan 8.250 nan 0.000 0.476 145 A N 3.132 125.926 122.820 -0.043 0.000 2.356 145 A HA 0.710 5.029 4.320 -0.001 0.000 0.323 145 A C -1.558 175.913 177.584 -0.188 0.000 1.119 145 A CA -0.749 51.228 52.037 -0.099 0.000 0.790 145 A CB 0.945 19.862 19.000 -0.138 0.000 1.273 145 A HN 0.585 nan 8.150 nan 0.000 0.452 146 L N 1.538 122.634 121.223 -0.212 0.000 2.406 146 L HA 0.751 5.090 4.340 -0.001 0.000 0.272 146 L C 0.077 176.761 176.870 -0.309 0.000 0.980 146 L CA 0.007 54.674 54.840 -0.288 0.000 0.831 146 L CB 1.723 43.683 42.059 -0.164 0.000 1.253 146 L HN 0.795 nan 8.230 nan 0.000 0.406 147 G N 4.634 113.220 108.800 -0.356 0.000 2.368 147 G HA2 0.588 4.548 3.960 -0.001 0.000 0.320 147 G HA3 0.588 4.548 3.960 -0.001 0.000 0.320 147 G C -0.950 173.967 174.900 0.029 0.000 1.158 147 G CA -0.239 44.822 45.100 -0.066 0.000 0.912 147 G HN 0.911 nan 8.290 nan 0.000 0.456 148 V N -0.083 119.827 119.914 -0.008 0.000 2.815 148 V HA 0.860 4.980 4.120 -0.001 0.000 0.314 148 V C -1.126 174.980 176.094 0.020 0.000 1.064 148 V CA -1.159 61.142 62.300 0.002 0.000 0.952 148 V CB 2.346 34.150 31.823 -0.032 0.000 1.020 148 V HN 0.593 nan 8.190 nan 0.000 0.439 149 D N 1.915 122.327 120.400 0.019 0.000 2.977 149 D HA 0.350 4.989 4.640 -0.001 0.000 0.220 149 D C 0.754 177.056 176.300 0.003 0.000 1.267 149 D CA -0.334 53.670 54.000 0.006 0.000 0.884 149 D CB 2.271 43.072 40.800 0.002 0.000 1.667 149 D HN 0.748 nan 8.370 nan 0.000 0.536 150 I N -0.543 120.027 120.570 0.000 0.000 2.756 150 I HA 0.059 4.228 4.170 -0.001 0.000 0.262 150 I C 0.544 176.659 176.117 -0.003 0.000 1.225 150 I CA 0.508 61.809 61.300 0.002 0.000 1.472 150 I CB 0.004 38.005 38.000 0.003 0.000 1.094 150 I HN 0.047 nan 8.210 nan 0.000 0.454 151 D N 3.215 123.610 120.400 -0.009 0.000 2.359 151 D HA 0.198 4.837 4.640 -0.001 0.000 0.230 151 D C -1.379 174.909 176.300 -0.019 0.000 1.118 151 D CA -2.901 51.090 54.000 -0.015 0.000 0.844 151 D CB 1.343 42.132 40.800 -0.019 0.000 1.059 151 D HN 0.042 nan 8.370 nan 0.000 0.493 152 P HA -0.126 nan 4.420 nan 0.000 0.226 152 P C 1.427 178.707 177.300 -0.034 0.000 1.153 152 P CA 0.491 63.578 63.100 -0.021 0.000 0.777 152 P CB 0.240 31.931 31.700 -0.014 0.000 0.794 153 M N 0.139 119.718 119.600 -0.035 0.000 2.229 153 M HA -0.063 4.416 4.480 -0.001 0.000 0.264 153 M C 2.175 178.439 176.300 -0.060 0.000 1.063 153 M CA 1.277 56.551 55.300 -0.043 0.000 1.114 153 M CB -1.650 30.928 32.600 -0.037 0.000 1.387 153 M HN -0.050 nan 8.290 nan 0.000 0.420 154 V N -2.454 117.421 119.914 -0.064 0.000 3.217 154 V HA -0.065 4.054 4.120 -0.001 0.000 0.264 154 V C 1.979 177.981 176.094 -0.153 0.000 1.135 154 V CA 0.767 63.012 62.300 -0.091 0.000 1.142 154 V CB -0.949 30.831 31.823 -0.070 0.000 0.754 154 V HN 0.346 nan 8.190 nan 0.000 0.484 155 L N -0.017 121.124 121.223 -0.138 0.000 2.044 155 L HA 0.048 4.387 4.340 -0.001 0.000 0.205 155 L C 0.218 176.942 176.870 -0.243 0.000 1.075 155 L CA 1.501 56.220 54.840 -0.203 0.000 0.747 155 L CB -1.803 40.199 42.059 -0.096 0.000 0.903 155 L HN 0.330 nan 8.230 nan 0.000 0.435 156 P HA -0.178 nan 4.420 nan 0.000 0.219 156 P C 1.425 178.629 177.300 -0.161 0.000 1.146 156 P CA 1.232 64.255 63.100 -0.129 0.000 0.808 156 P CB 0.030 31.684 31.700 -0.078 0.000 0.779 157 Q N -0.871 118.824 119.800 -0.174 0.000 2.119 157 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 157 Q C 2.194 178.044 176.000 -0.250 0.000 0.972 157 Q CA 1.496 57.199 55.803 -0.167 0.000 0.847 157 Q CB -0.589 28.070 28.738 -0.131 0.000 0.903 157 Q HN 0.186 nan 8.270 nan 0.000 0.433 158 A N 1.022 123.588 122.820 -0.423 0.000 1.968 158 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 158 A C 1.843 178.985 177.584 -0.738 0.000 1.169 158 A CA 0.947 52.557 52.037 -0.711 0.000 0.638 158 A CB -0.141 18.095 19.000 -1.273 0.000 0.812 158 A HN 0.198 nan 8.150 nan 0.000 0.446 159 E N 0.035 119.901 120.200 -0.556 0.000 2.106 159 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 159 E C 2.276 178.823 176.600 -0.088 0.000 0.984 159 E CA 1.121 57.393 56.400 -0.213 0.000 0.806 159 E CB -0.329 29.310 29.700 -0.101 0.000 0.750 159 E HN 0.592 nan 8.360 nan 0.000 0.458 160 A N 1.864 124.615 122.820 -0.115 0.000 1.929 160 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 160 A C 1.912 179.465 177.584 -0.053 0.000 1.176 160 A CA 1.003 53.003 52.037 -0.062 0.000 0.628 160 A CB -0.297 18.665 19.000 -0.064 0.000 0.816 160 A HN 0.113 nan 8.150 nan 0.000 0.444 161 N N 0.705 119.355 118.700 -0.084 0.000 2.166 161 N HA -0.102 4.637 4.740 -0.001 0.000 0.186 161 N C 1.887 177.392 175.510 -0.009 0.000 1.019 161 N CA 1.465 54.482 53.050 -0.055 0.000 0.856 161 N CB -0.516 37.924 38.487 -0.077 0.000 0.993 161 N HN 0.462 nan 8.380 nan 0.000 0.426 162 A N 1.308 124.145 122.820 0.028 0.000 1.902 162 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 162 A C 2.215 179.838 177.584 0.064 0.000 1.181 162 A CA 1.651 53.752 52.037 0.107 0.000 0.623 162 A CB -0.470 18.697 19.000 0.278 0.000 0.818 162 A HN 0.310 nan 8.150 nan 0.000 0.443 163 K N -0.271 120.156 120.400 0.044 0.000 2.057 163 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 163 K C 2.178 178.792 176.600 0.022 0.000 1.050 163 K CA 1.382 57.690 56.287 0.034 0.000 0.935 163 K CB -0.152 32.362 32.500 0.024 0.000 0.715 163 K HN 0.473 nan 8.250 nan 0.000 0.439 164 R N 0.215 120.721 120.500 0.011 0.000 2.120 164 R HA -0.022 4.317 4.340 -0.001 0.000 0.234 164 R C 1.517 177.821 176.300 0.008 0.000 1.123 164 R CA 1.272 57.375 56.100 0.006 0.000 0.975 164 R CB -0.237 30.058 30.300 -0.007 0.000 0.866 164 R HN 0.254 nan 8.270 nan 0.000 0.446 165 N N 0.039 118.745 118.700 0.011 0.000 2.322 165 N HA 0.024 4.763 4.740 -0.001 0.000 0.194 165 N C 0.431 175.955 175.510 0.023 0.000 1.126 165 N CA 0.810 53.867 53.050 0.012 0.000 0.845 165 N CB 1.223 39.713 38.487 0.006 0.000 0.976 165 N HN 0.396 nan 8.380 nan 0.000 0.475 166 G N 1.132 109.948 108.800 0.026 0.000 2.198 166 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.257 166 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.257 166 G C 0.070 174.988 174.900 0.029 0.000 1.042 166 G CA 0.766 45.882 45.100 0.028 0.000 0.791 166 G HN 0.309 nan 8.290 nan 0.000 0.502 167 V N -4.252 115.683 119.914 0.035 0.000 3.130 167 V HA 0.951 5.070 4.120 -0.001 0.000 0.310 167 V C -0.091 176.025 176.094 0.036 0.000 1.158 167 V CA -1.589 60.729 62.300 0.029 0.000 1.029 167 V CB 2.219 34.057 31.823 0.025 0.000 1.057 167 V HN 0.437 nan 8.190 nan 0.000 0.436 168 R N 2.288 122.796 120.500 0.015 0.000 2.639 168 R HA 0.523 4.862 4.340 -0.001 0.000 0.273 168 R C -2.818 173.443 176.300 -0.064 0.000 1.732 168 R CA -1.193 54.912 56.100 0.008 0.000 1.586 168 R CB 1.171 31.483 30.300 0.021 0.000 1.263 168 R HN 0.823 nan 8.270 nan 0.000 0.615 169 P HA 0.121 nan 4.420 nan 0.000 0.274 169 P C -0.828 176.165 177.300 -0.512 0.000 1.231 169 P CA -0.475 62.404 63.100 -0.369 0.000 0.790 169 P CB 0.953 32.334 31.700 -0.532 0.000 0.951 170 R N 1.464 121.694 120.500 -0.450 0.000 2.582 170 R HA 0.428 4.767 4.340 -0.001 0.000 0.271 170 R C -0.923 174.987 176.300 -0.651 0.000 1.078 170 R CA -0.094 55.776 56.100 -0.383 0.000 1.127 170 R CB 0.157 30.273 30.300 -0.307 0.000 1.038 170 R HN 0.379 nan 8.270 nan 0.000 0.500 171 F N 4.892 124.766 119.950 -0.127 0.000 2.561 171 F HA 0.421 4.947 4.527 -0.001 0.000 0.313 171 F C -0.318 175.402 175.800 -0.134 0.000 1.126 171 F CA -0.870 57.060 58.000 -0.118 0.000 0.918 171 F CB 1.808 40.762 39.000 -0.077 0.000 1.199 171 F HN 0.356 nan 8.300 nan 0.000 0.444 172 L N -0.097 121.149 121.223 0.038 0.000 2.491 172 L HA 0.673 5.012 4.340 -0.001 0.000 0.254 172 L C -1.426 175.452 176.870 0.014 0.000 1.048 172 L CA -0.899 53.938 54.840 -0.004 0.000 0.855 172 L CB 2.295 44.290 42.059 -0.105 0.000 1.466 172 L HN 0.590 nan 8.230 nan 0.000 0.409 173 E N 0.296 120.506 120.200 0.017 0.000 2.313 173 E HA 0.610 4.959 4.350 -0.001 0.000 0.276 173 E C -0.045 176.568 176.600 0.022 0.000 1.031 173 E CA 0.578 56.989 56.400 0.018 0.000 0.857 173 E CB 1.197 30.907 29.700 0.017 0.000 1.040 173 E HN 1.030 nan 8.360 nan 0.000 0.408 174 G N 1.887 110.698 108.800 0.019 0.000 2.293 174 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.282 174 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.282 174 G C -0.793 174.120 174.900 0.022 0.000 1.299 174 G CA -0.164 44.951 45.100 0.026 0.000 1.018 174 G HN 0.602 nan 8.290 nan 0.000 0.478 175 S N -2.162 113.557 115.700 0.031 0.000 3.137 175 S HA 0.647 5.117 4.470 -0.001 0.000 0.292 175 S C 1.492 176.122 174.600 0.050 0.000 1.041 175 S CA 0.353 58.570 58.200 0.028 0.000 0.956 175 S CB 0.871 64.083 63.200 0.020 0.000 1.360 175 S HN 1.274 nan 8.310 nan 0.000 0.690 176 L N 2.576 123.837 121.223 0.063 0.000 2.010 176 L HA -0.129 4.210 4.340 -0.001 0.000 0.219 176 L C 2.425 179.364 176.870 0.116 0.000 1.077 176 L CA 2.216 57.117 54.840 0.101 0.000 0.773 176 L CB -1.068 41.061 42.059 0.116 0.000 0.892 176 L HN 0.788 nan 8.230 nan 0.000 0.436 177 E N -1.108 119.145 120.200 0.088 0.000 2.065 177 E HA -0.305 4.044 4.350 -0.001 0.000 0.201 177 E C 2.026 178.697 176.600 0.118 0.000 1.016 177 E CA 1.608 58.061 56.400 0.088 0.000 0.818 177 E CB -0.142 29.594 29.700 0.060 0.000 0.749 177 E HN 0.585 nan 8.360 nan 0.000 0.453 178 A N 0.718 123.607 122.820 0.115 0.000 1.972 178 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 178 A C 2.247 179.980 177.584 0.248 0.000 1.169 178 A CA 1.729 53.856 52.037 0.150 0.000 0.635 178 A CB -0.408 18.656 19.000 0.106 0.000 0.810 178 A HN 0.371 nan 8.150 nan 0.000 0.446 179 A N -1.025 121.934 122.820 0.231 0.000 2.016 179 A HA 0.168 4.487 4.320 -0.001 0.000 0.217 179 A C 1.946 179.819 177.584 0.482 0.000 1.162 179 A CA 1.165 53.405 52.037 0.337 0.000 0.662 179 A CB -0.420 18.695 19.000 0.192 0.000 0.812 179 A HN 0.400 nan 8.150 nan 0.000 0.450 180 L N 0.250 121.664 121.223 0.319 0.000 2.043 180 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 180 L C -0.771 176.174 176.870 0.125 0.000 1.075 180 L CA 2.190 57.169 54.840 0.231 0.000 0.752 180 L CB -1.007 41.139 42.059 0.144 0.000 0.891 180 L HN 0.221 nan 8.230 nan 0.000 0.432 181 P HA -0.099 nan 4.420 nan 0.000 0.230 181 P C 1.062 178.178 177.300 -0.306 0.000 1.158 181 P CA 1.185 64.207 63.100 -0.131 0.000 0.769 181 P CB -0.053 31.525 31.700 -0.204 0.000 0.807 182 F N -1.185 118.775 119.950 0.018 0.000 2.776 182 F HA 0.276 4.802 4.527 -0.001 0.000 0.300 182 F C 1.856 177.498 175.800 -0.264 0.000 1.116 182 F CA 0.103 58.101 58.000 -0.004 0.000 1.375 182 F CB -0.221 38.877 39.000 0.164 0.000 1.109 182 F HN -0.112 nan 8.300 nan 0.000 0.585 183 G N -0.157 108.441 108.800 -0.336 0.000 2.857 183 G HA2 0.443 4.402 3.960 -0.001 0.000 0.217 183 G HA3 0.443 4.402 3.960 -0.001 0.000 0.217 183 G C -2.328 172.300 174.900 -0.453 0.000 1.357 183 G CA -0.872 43.655 45.100 -0.955 0.000 1.033 183 G HN -0.179 nan 8.290 nan 0.000 0.571 184 P HA 0.422 nan 4.420 nan 0.000 0.274 184 P C -1.272 175.686 177.300 -0.570 0.000 1.256 184 P CA -0.224 62.659 63.100 -0.362 0.000 0.795 184 P CB 0.903 32.534 31.700 -0.115 0.000 1.038 185 F N -0.827 119.150 119.950 0.046 0.000 2.557 185 F HA 0.290 4.817 4.527 -0.001 0.000 0.336 185 F C 1.665 177.486 175.800 0.034 0.000 1.058 185 F CA -0.293 57.729 58.000 0.037 0.000 0.988 185 F CB 0.929 39.947 39.000 0.031 0.000 1.275 185 F HN 0.211 nan 8.300 nan 0.000 0.488 186 D N 0.373 120.912 120.400 0.232 0.000 2.355 186 D HA 0.152 4.792 4.640 -0.001 0.000 0.206 186 D C -0.342 176.038 176.300 0.133 0.000 1.010 186 D CA 0.845 54.928 54.000 0.140 0.000 0.875 186 D CB 1.173 42.034 40.800 0.102 0.000 0.966 186 D HN 0.190 nan 8.370 nan 0.000 0.512 187 L N 1.063 122.372 121.223 0.144 0.000 2.493 187 L HA 0.381 4.720 4.340 -0.001 0.000 0.265 187 L C -2.021 174.848 176.870 -0.001 0.000 0.954 187 L CA -0.839 54.038 54.840 0.062 0.000 0.844 187 L CB 2.495 44.585 42.059 0.052 0.000 1.302 187 L HN -0.202 nan 8.230 nan 0.000 0.405 188 L N 5.517 126.692 121.223 -0.079 0.000 2.362 188 L HA 0.829 5.168 4.340 -0.001 0.000 0.275 188 L C -1.833 174.910 176.870 -0.212 0.000 0.998 188 L CA -0.393 54.332 54.840 -0.193 0.000 0.820 188 L CB 2.024 43.929 42.059 -0.255 0.000 1.270 188 L HN 0.408 nan 8.230 nan 0.000 0.415 189 V N 4.914 124.709 119.914 -0.199 0.000 2.531 189 V HA 0.929 5.048 4.120 -0.001 0.000 0.301 189 V C -0.599 175.409 176.094 -0.145 0.000 1.034 189 V CA 0.226 62.433 62.300 -0.155 0.000 0.865 189 V CB 1.606 33.374 31.823 -0.092 0.000 0.995 189 V HN 1.113 nan 8.190 nan 0.000 0.424 190 A N 5.085 127.837 122.820 -0.112 0.000 2.466 190 A HA 0.549 4.869 4.320 -0.001 0.000 0.291 190 A C -0.538 177.096 177.584 0.085 0.000 1.234 190 A CA -0.541 51.481 52.037 -0.024 0.000 0.752 190 A CB 0.585 19.590 19.000 0.009 0.000 1.153 190 A HN 0.794 nan 8.150 nan 0.000 0.458 191 N N 3.590 122.310 118.700 0.033 0.000 2.719 191 N HA 0.480 5.219 4.740 -0.001 0.000 0.243 191 N C -0.111 175.398 175.510 -0.000 0.000 1.104 191 N CA 0.030 53.107 53.050 0.045 0.000 0.981 191 N CB -0.260 38.239 38.487 0.020 0.000 1.290 191 N HN 0.634 nan 8.380 nan 0.000 0.513 192 L N 1.808 123.046 121.223 0.025 0.000 2.801 192 L HA 0.580 4.919 4.340 -0.001 0.000 0.220 192 L C -0.723 176.175 176.870 0.047 0.000 1.608 192 L CA -0.792 53.981 54.840 -0.112 0.000 2.712 192 L CB 0.032 41.824 42.059 -0.444 0.000 2.517 192 L HN 0.357 nan 8.230 nan 0.000 0.812 193 Y N -3.075 117.090 120.300 -0.224 0.000 2.624 193 Y HA 0.677 5.226 4.550 -0.001 0.000 0.334 193 Y C 0.461 176.373 175.900 0.020 0.000 1.155 193 Y CA -0.713 57.376 58.100 -0.018 0.000 1.046 193 Y CB 0.899 39.356 38.460 -0.005 0.000 1.316 193 Y HN 0.284 nan 8.280 nan 0.000 0.457 194 A N 1.140 124.139 122.820 0.300 0.000 1.869 194 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 194 A C 1.610 179.263 177.584 0.114 0.000 1.203 194 A CA 2.694 54.879 52.037 0.248 0.000 0.638 194 A CB -0.897 18.224 19.000 0.202 0.000 0.831 194 A HN 0.935 nan 8.150 nan 0.000 0.450 195 E N -0.594 119.680 120.200 0.123 0.000 2.077 195 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 195 E C 1.872 178.390 176.600 -0.137 0.000 0.989 195 E CA 1.086 57.515 56.400 0.048 0.000 0.800 195 E CB -0.475 29.319 29.700 0.155 0.000 0.746 195 E HN 0.483 nan 8.360 nan 0.000 0.452 196 L N 0.725 121.650 121.223 -0.498 0.000 2.042 196 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 196 L C 1.988 178.623 176.870 -0.392 0.000 1.076 196 L CA 1.978 56.454 54.840 -0.606 0.000 0.749 196 L CB -0.616 40.723 42.059 -1.201 0.000 0.893 196 L HN 0.251 nan 8.230 nan 0.000 0.432 197 H N -0.571 118.349 119.070 -0.249 0.000 2.357 197 H HA 0.014 4.570 4.556 -0.001 0.000 0.301 197 H C 2.138 177.327 175.328 -0.233 0.000 1.082 197 H CA 1.380 57.340 56.048 -0.146 0.000 1.342 197 H CB -0.468 29.290 29.762 -0.006 0.000 1.389 197 H HN 0.485 nan 8.280 nan 0.000 0.511 198 A N 1.101 123.913 122.820 -0.013 0.000 1.933 198 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 198 A C 2.654 180.174 177.584 -0.108 0.000 1.175 198 A CA 1.669 53.675 52.037 -0.052 0.000 0.628 198 A CB -0.649 18.343 19.000 -0.014 0.000 0.814 198 A HN 0.436 nan 8.150 nan 0.000 0.444 199 A N -1.255 121.485 122.820 -0.134 0.000 1.970 199 A HA 0.176 4.495 4.320 -0.001 0.000 0.216 199 A C 1.769 179.229 177.584 -0.206 0.000 1.170 199 A CA 1.287 53.242 52.037 -0.137 0.000 0.645 199 A CB -0.271 18.658 19.000 -0.118 0.000 0.816 199 A HN 0.372 nan 8.150 nan 0.000 0.447 200 L N -0.779 120.234 121.223 -0.349 0.000 2.509 200 L HA 0.227 4.566 4.340 -0.001 0.000 0.222 200 L C 2.637 179.062 176.870 -0.740 0.000 1.123 200 L CA 0.832 55.338 54.840 -0.558 0.000 0.856 200 L CB -0.991 40.623 42.059 -0.742 0.000 0.985 200 L HN 0.377 nan 8.230 nan 0.000 0.456 201 A N 1.115 123.617 122.820 -0.529 0.000 1.881 201 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 201 A C -0.063 177.503 177.584 -0.030 0.000 1.215 201 A CA 2.256 54.123 52.037 -0.284 0.000 0.648 201 A CB -1.971 16.956 19.000 -0.122 0.000 0.832 201 A HN 0.333 nan 8.150 nan 0.000 0.455 202 P HA -0.114 nan 4.420 nan 0.000 0.219 202 P C 1.343 178.672 177.300 0.047 0.000 1.146 202 P CA 1.309 64.422 63.100 0.022 0.000 0.808 202 P CB -0.083 31.608 31.700 -0.015 0.000 0.779 203 R N -2.273 118.227 120.500 0.001 0.000 2.189 203 R HA 0.072 4.411 4.340 -0.001 0.000 0.203 203 R C 2.311 178.734 176.300 0.206 0.000 1.012 203 R CA 0.458 56.593 56.100 0.057 0.000 1.015 203 R CB -0.487 29.813 30.300 0.000 0.000 0.938 203 R HN 0.311 nan 8.270 nan 0.000 0.472 204 Y N 0.511 120.897 120.300 0.142 0.000 2.165 204 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 204 Y C 2.668 178.776 175.900 0.347 0.000 1.155 204 Y CA 0.702 58.915 58.100 0.188 0.000 1.164 204 Y CB -0.061 38.443 38.460 0.074 0.000 0.978 204 Y HN 0.045 nan 8.280 nan 0.000 0.513 205 R N 0.970 121.792 120.500 0.537 0.000 2.081 205 R HA -0.226 4.113 4.340 -0.001 0.000 0.235 205 R C 2.143 178.518 176.300 0.125 0.000 1.131 205 R CA 1.841 58.060 56.100 0.198 0.000 0.960 205 R CB -0.256 30.003 30.300 -0.069 0.000 0.856 205 R HN 0.421 nan 8.270 nan 0.000 0.436 206 E N -0.513 119.767 120.200 0.133 0.000 2.204 206 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 206 E C 1.367 178.045 176.600 0.130 0.000 0.989 206 E CA 0.975 57.431 56.400 0.094 0.000 0.824 206 E CB 0.042 29.790 29.700 0.079 0.000 0.756 206 E HN 0.453 nan 8.360 nan 0.000 0.477 207 A N 0.409 123.354 122.820 0.208 0.000 2.132 207 A HA 0.182 4.502 4.320 -0.001 0.000 0.213 207 A C 0.869 178.611 177.584 0.264 0.000 1.154 207 A CA 0.035 52.233 52.037 0.268 0.000 0.753 207 A CB 0.133 19.341 19.000 0.347 0.000 0.826 207 A HN 0.169 nan 8.150 nan 0.000 0.469 208 L N 0.929 122.278 121.223 0.211 0.000 2.325 208 L HA 0.414 4.754 4.340 -0.001 0.000 0.278 208 L C 0.181 177.109 176.870 0.096 0.000 1.023 208 L CA -1.135 53.814 54.840 0.183 0.000 0.811 208 L CB 1.932 44.122 42.059 0.218 0.000 1.249 208 L HN 0.208 nan 8.230 nan 0.000 0.431 209 V N 0.973 120.930 119.914 0.071 0.000 2.924 209 V HA 0.301 4.420 4.120 -0.001 0.000 0.305 209 V C -2.265 173.849 176.094 0.033 0.000 1.073 209 V CA -1.755 60.564 62.300 0.031 0.000 1.098 209 V CB -0.249 31.584 31.823 0.017 0.000 1.000 209 V HN 0.565 nan 8.190 nan 0.000 0.484 210 P HA 0.279 nan 4.420 nan 0.000 0.264 210 P C 0.986 178.301 177.300 0.025 0.000 1.183 210 P CA 1.710 64.814 63.100 0.006 0.000 0.763 210 P CB 0.576 32.274 31.700 -0.004 0.000 0.807 211 G N 1.402 110.222 108.800 0.034 0.000 2.217 211 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.246 211 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.246 211 G C 0.617 175.560 174.900 0.072 0.000 0.990 211 G CA -0.115 45.015 45.100 0.050 0.000 0.627 211 G HN 0.897 nan 8.290 nan 0.000 0.522 212 G N -0.363 108.489 108.800 0.087 0.000 2.588 212 G HA2 0.618 4.578 3.960 -0.001 0.000 0.281 212 G HA3 0.618 4.578 3.960 -0.001 0.000 0.281 212 G C -0.042 174.930 174.900 0.120 0.000 1.236 212 G CA -0.423 44.739 45.100 0.104 0.000 0.969 212 G HN 0.445 nan 8.290 nan 0.000 0.504 213 R N -1.066 119.482 120.500 0.080 0.000 2.807 213 R HA 0.726 5.065 4.340 -0.001 0.000 0.276 213 R C -0.833 175.446 176.300 -0.035 0.000 0.979 213 R CA -1.016 55.093 56.100 0.016 0.000 0.928 213 R CB 1.575 31.802 30.300 -0.121 0.000 1.191 213 R HN 0.661 nan 8.270 nan 0.000 0.471 214 A N 2.614 125.376 122.820 -0.097 0.000 2.330 214 A HA 0.648 4.967 4.320 -0.001 0.000 0.313 214 A C -0.691 176.763 177.584 -0.217 0.000 1.124 214 A CA -0.779 51.123 52.037 -0.226 0.000 0.774 214 A CB 0.803 19.558 19.000 -0.408 0.000 1.198 214 A HN 0.550 nan 8.150 nan 0.000 0.465 215 L N 3.855 124.943 121.223 -0.226 0.000 2.295 215 L HA 0.436 4.776 4.340 -0.001 0.000 0.281 215 L C -0.882 175.885 176.870 -0.171 0.000 1.018 215 L CA -0.215 54.519 54.840 -0.177 0.000 0.841 215 L CB 0.772 42.753 42.059 -0.131 0.000 1.218 215 L HN 0.546 nan 8.230 nan 0.000 0.424 216 L N 2.925 124.043 121.223 -0.174 0.000 2.282 216 L HA 0.649 4.989 4.340 -0.001 0.000 0.288 216 L C 0.287 177.080 176.870 -0.128 0.000 1.033 216 L CA 0.006 54.680 54.840 -0.277 0.000 0.807 216 L CB 1.696 43.387 42.059 -0.613 0.000 1.209 216 L HN 0.572 nan 8.230 nan 0.000 0.423 217 T N 0.657 115.217 114.554 0.010 0.000 2.591 217 T HA 0.651 5.000 4.350 -0.001 0.000 0.274 217 T C 0.665 175.534 174.700 0.283 0.000 0.945 217 T CA 0.343 62.520 62.100 0.129 0.000 1.087 217 T CB 1.482 70.410 68.868 0.101 0.000 1.416 217 T HN 0.861 nan 8.240 nan 0.000 0.514 218 G N 0.596 109.541 108.800 0.242 0.000 2.143 218 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.249 218 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.249 218 G C -0.003 175.201 174.900 0.506 0.000 0.981 218 G CA 0.341 45.596 45.100 0.258 0.000 0.665 218 G HN 0.746 nan 8.290 nan 0.000 0.528 219 I N 1.214 122.085 120.570 0.501 0.000 2.321 219 I HA 0.401 4.570 4.170 -0.001 0.000 0.291 219 I C 0.910 177.247 176.117 0.368 0.000 0.998 219 I CA -0.919 60.625 61.300 0.407 0.000 1.227 219 I CB 1.324 39.482 38.000 0.264 0.000 1.368 219 I HN -0.027 nan 8.210 nan 0.000 0.466 220 L N 6.966 128.292 121.223 0.173 0.000 2.455 220 L HA 0.075 4.414 4.340 -0.001 0.000 0.272 220 L C 1.800 178.634 176.870 -0.061 0.000 1.174 220 L CA 0.229 54.976 54.840 -0.155 0.000 0.869 220 L CB 0.404 42.325 42.059 -0.230 0.000 1.130 220 L HN 0.679 nan 8.230 nan 0.000 0.474 221 K N 1.810 122.145 120.400 -0.108 0.000 2.077 221 K HA -0.257 4.062 4.320 -0.001 0.000 0.213 221 K C 1.084 177.669 176.600 -0.024 0.000 1.051 221 K CA 2.339 58.601 56.287 -0.042 0.000 0.929 221 K CB 0.109 32.572 32.500 -0.063 0.000 0.715 221 K HN 0.702 nan 8.250 nan 0.000 0.451 222 D N -0.136 120.237 120.400 -0.046 0.000 2.219 222 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 222 D C 1.587 177.889 176.300 0.002 0.000 0.970 222 D CA 0.917 54.904 54.000 -0.022 0.000 0.851 222 D CB -0.068 40.712 40.800 -0.033 0.000 0.943 222 D HN 0.066 nan 8.370 nan 0.000 0.488 223 R N 0.275 120.782 120.500 0.012 0.000 2.319 223 R HA 0.270 4.609 4.340 -0.001 0.000 0.204 223 R C 1.585 177.921 176.300 0.061 0.000 0.954 223 R CA 0.151 56.276 56.100 0.042 0.000 1.066 223 R CB -0.458 29.880 30.300 0.063 0.000 0.991 223 R HN 0.071 nan 8.270 nan 0.000 0.486 224 A N 1.155 124.007 122.820 0.053 0.000 1.898 224 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 224 A C -0.592 177.030 177.584 0.064 0.000 1.181 224 A CA 0.779 52.856 52.037 0.068 0.000 0.620 224 A CB -1.021 18.016 19.000 0.061 0.000 0.819 224 A HN 0.160 nan 8.150 nan 0.000 0.442 225 P HA -0.187 nan 4.420 nan 0.000 0.217 225 P C 1.341 178.668 177.300 0.046 0.000 1.151 225 P CA 0.975 64.103 63.100 0.047 0.000 0.849 225 P CB -0.219 31.502 31.700 0.035 0.000 0.787 226 L N -1.583 119.667 121.223 0.045 0.000 2.081 226 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 226 L C 2.247 179.137 176.870 0.034 0.000 1.080 226 L CA 1.452 56.316 54.840 0.040 0.000 0.754 226 L CB -1.025 41.064 42.059 0.049 0.000 0.893 226 L HN -0.079 nan 8.230 nan 0.000 0.433 227 V N -1.060 118.882 119.914 0.047 0.000 2.599 227 V HA -0.094 4.025 4.120 -0.001 0.000 0.245 227 V C 2.488 178.591 176.094 0.014 0.000 1.046 227 V CA 1.071 63.384 62.300 0.022 0.000 1.065 227 V CB -0.481 31.363 31.823 0.036 0.000 0.703 227 V HN 0.340 nan 8.190 nan 0.000 0.464 228 R N 0.315 120.863 120.500 0.080 0.000 2.081 228 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 228 R C 2.295 178.640 176.300 0.074 0.000 1.131 228 R CA 1.788 57.967 56.100 0.132 0.000 0.960 228 R CB -0.320 30.057 30.300 0.129 0.000 0.856 228 R HN 0.594 nan 8.270 nan 0.000 0.436 229 E N 0.563 120.791 120.200 0.046 0.000 2.033 229 E HA -0.231 4.118 4.350 -0.001 0.000 0.199 229 E C 2.088 178.694 176.600 0.010 0.000 1.011 229 E CA 1.572 57.990 56.400 0.030 0.000 0.815 229 E CB -0.160 29.555 29.700 0.025 0.000 0.755 229 E HN 0.385 nan 8.360 nan 0.000 0.451 230 A N 0.696 123.508 122.820 -0.013 0.000 1.930 230 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 230 A C 2.098 179.663 177.584 -0.031 0.000 1.175 230 A CA 1.272 53.292 52.037 -0.028 0.000 0.627 230 A CB -0.270 18.701 19.000 -0.048 0.000 0.815 230 A HN 0.149 nan 8.150 nan 0.000 0.443 231 M N -0.456 119.080 119.600 -0.107 0.000 2.229 231 M HA -0.028 4.451 4.480 -0.001 0.000 0.264 231 M C 2.432 178.765 176.300 0.056 0.000 1.063 231 M CA 1.351 56.558 55.300 -0.155 0.000 1.114 231 M CB -1.453 30.667 32.600 -0.800 0.000 1.387 231 M HN 0.489 nan 8.290 nan 0.000 0.420 232 A N 0.322 123.173 122.820 0.052 0.000 1.898 232 A HA 0.040 4.359 4.320 -0.001 0.000 0.216 232 A C 2.426 180.052 177.584 0.069 0.000 1.181 232 A CA 1.792 53.886 52.037 0.094 0.000 0.620 232 A CB -1.435 17.615 19.000 0.084 0.000 0.819 232 A HN 0.481 nan 8.150 nan 0.000 0.442 233 G N -0.418 108.410 108.800 0.046 0.000 2.469 233 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.220 233 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.220 233 G C 1.521 176.440 174.900 0.032 0.000 1.136 233 G CA 1.372 46.490 45.100 0.030 0.000 0.759 233 G HN 0.881 nan 8.290 nan 0.000 0.562 234 A N -0.747 122.115 122.820 0.070 0.000 2.208 234 A HA 0.477 4.796 4.320 -0.001 0.000 0.209 234 A C 1.995 179.543 177.584 -0.060 0.000 1.161 234 A CA 1.284 53.357 52.037 0.060 0.000 0.782 234 A CB -0.262 18.877 19.000 0.233 0.000 0.816 234 A HN 1.632 nan 8.150 nan 0.000 0.477 235 G N -2.143 106.642 108.800 -0.025 0.000 2.159 235 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.227 235 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.227 235 G C -0.007 174.825 174.900 -0.114 0.000 0.986 235 G CA -0.078 44.966 45.100 -0.094 0.000 0.651 235 G HN 0.283 nan 8.290 nan 0.000 0.523 236 F N 1.516 121.479 119.950 0.022 0.000 2.410 236 F HA 0.610 5.136 4.527 -0.001 0.000 0.334 236 F C 1.234 177.117 175.800 0.138 0.000 1.134 236 F CA -0.247 57.796 58.000 0.072 0.000 1.227 236 F CB 0.735 39.750 39.000 0.024 0.000 1.194 236 F HN 0.171 nan 8.300 nan 0.000 0.571 237 R N 4.230 124.943 120.500 0.355 0.000 2.445 237 R HA 0.477 4.816 4.340 -0.001 0.000 0.308 237 R C -3.349 173.099 176.300 0.246 0.000 0.961 237 R CA -2.122 54.124 56.100 0.244 0.000 0.862 237 R CB 1.231 31.609 30.300 0.131 0.000 1.144 237 R HN 0.242 nan 8.270 nan 0.000 0.447 238 P HA 0.231 nan 4.420 nan 0.000 0.275 238 P C -0.311 176.919 177.300 -0.117 0.000 1.228 238 P CA -0.378 62.660 63.100 -0.103 0.000 0.786 238 P CB 1.282 32.921 31.700 -0.103 0.000 0.927 239 L N 0.402 121.490 121.223 -0.225 0.000 2.790 239 L HA 0.395 4.734 4.340 -0.001 0.000 0.219 239 L C 1.263 178.064 176.870 -0.115 0.000 2.006 239 L CA -0.964 53.816 54.840 -0.101 0.000 2.500 239 L CB -0.232 41.807 42.059 -0.032 0.000 2.732 239 L HN 0.357 nan 8.230 nan 0.000 0.605 240 E N 1.092 121.267 120.200 -0.042 0.000 2.410 240 E HA 0.108 4.458 4.350 -0.001 0.000 0.255 240 E C -1.178 175.376 176.600 -0.077 0.000 1.194 240 E CA -0.011 56.368 56.400 -0.036 0.000 0.955 240 E CB 0.668 30.374 29.700 0.011 0.000 0.988 240 E HN 0.423 nan 8.360 nan 0.000 0.461 241 E N -0.411 119.760 120.200 -0.049 0.000 2.238 241 E HA 0.661 5.010 4.350 -0.001 0.000 0.267 241 E C -1.074 175.526 176.600 0.001 0.000 0.887 241 E CA -1.219 55.159 56.400 -0.036 0.000 0.769 241 E CB 2.062 31.744 29.700 -0.030 0.000 1.187 241 E HN 0.657 nan 8.360 nan 0.000 0.416 242 A N 1.264 124.096 122.820 0.020 0.000 2.423 242 A HA 0.905 5.224 4.320 -0.001 0.000 0.304 242 A C -1.252 176.365 177.584 0.056 0.000 1.104 242 A CA -0.462 51.596 52.037 0.036 0.000 0.757 242 A CB 1.781 20.806 19.000 0.041 0.000 1.313 242 A HN 0.625 nan 8.150 nan 0.000 0.423 243 A N 0.319 123.175 122.820 0.060 0.000 2.556 243 A HA 0.833 5.152 4.320 -0.001 0.000 0.294 243 A C -0.918 176.721 177.584 0.091 0.000 1.091 243 A CA -0.396 51.693 52.037 0.087 0.000 0.704 243 A CB 1.554 20.597 19.000 0.071 0.000 1.300 243 A HN 0.865 nan 8.150 nan 0.000 0.406 244 E N 0.479 120.759 120.200 0.134 0.000 2.287 244 E HA 0.481 4.831 4.350 -0.001 0.000 0.274 244 E C 0.492 177.200 176.600 0.180 0.000 0.896 244 E CA 0.300 56.772 56.400 0.120 0.000 0.788 244 E CB 1.534 31.290 29.700 0.093 0.000 1.244 244 E HN 2.089 nan 8.360 nan 0.000 0.408 245 G N 4.147 113.017 108.800 0.117 0.000 2.561 245 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.289 245 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.289 245 G C 0.444 175.370 174.900 0.042 0.000 1.169 245 G CA 0.548 45.712 45.100 0.107 0.000 0.980 245 G HN 0.665 nan 8.290 nan 0.000 0.550 246 E N 0.490 120.645 120.200 -0.076 0.000 2.419 246 E HA 0.240 4.589 4.350 -0.001 0.000 0.190 246 E C -0.253 176.101 176.600 -0.410 0.000 1.040 246 E CA -0.007 56.202 56.400 -0.318 0.000 0.900 246 E CB 0.059 29.462 29.700 -0.495 0.000 1.054 246 E HN 0.549 nan 8.360 nan 0.000 0.462 247 W N 0.807 122.134 121.300 0.045 0.000 2.706 247 W HA 0.508 5.167 4.660 -0.001 0.000 0.346 247 W C -0.094 176.457 176.519 0.053 0.000 1.071 247 W CA -1.060 56.326 57.345 0.068 0.000 1.206 247 W CB 1.446 30.962 29.460 0.095 0.000 1.413 247 W HN -0.139 nan 8.180 nan 0.000 0.542 248 V N 0.740 120.826 119.914 0.288 0.000 2.960 248 V HA 0.809 4.928 4.120 -0.001 0.000 0.315 248 V C -1.424 174.765 176.094 0.158 0.000 1.087 248 V CA -1.514 60.888 62.300 0.170 0.000 0.982 248 V CB 1.765 33.652 31.823 0.107 0.000 1.039 248 V HN 0.612 nan 8.190 nan 0.000 0.437 249 L N 2.888 124.167 121.223 0.094 0.000 2.381 249 L HA 0.680 5.020 4.340 -0.001 0.000 0.274 249 L C -1.306 175.573 176.870 0.014 0.000 0.988 249 L CA -0.542 54.332 54.840 0.057 0.000 0.824 249 L CB 1.529 43.619 42.059 0.052 0.000 1.263 249 L HN 0.756 nan 8.230 nan 0.000 0.410 250 L N 5.687 126.906 121.223 -0.007 0.000 2.280 250 L HA 0.705 5.044 4.340 -0.001 0.000 0.287 250 L C 0.148 176.933 176.870 -0.142 0.000 1.023 250 L CA -0.538 54.264 54.840 -0.063 0.000 0.819 250 L CB 1.570 43.697 42.059 0.113 0.000 1.212 250 L HN 0.733 nan 8.230 nan 0.000 0.420 251 A N 3.781 126.428 122.820 -0.288 0.000 2.310 251 A HA 0.741 5.061 4.320 -0.001 0.000 0.299 251 A C -1.344 175.921 177.584 -0.532 0.000 1.147 251 A CA -0.151 51.699 52.037 -0.311 0.000 0.818 251 A CB 0.432 19.282 19.000 -0.249 0.000 1.096 251 A HN 0.595 nan 8.150 nan 0.000 0.495 252 Y N 0.139 120.336 120.300 -0.171 0.000 2.457 252 Y HA 0.542 5.092 4.550 -0.001 0.000 0.343 252 Y C 0.756 176.675 175.900 0.033 0.000 0.994 252 Y CA -0.287 57.777 58.100 -0.061 0.000 1.031 252 Y CB 2.475 40.836 38.460 -0.165 0.000 1.246 252 Y HN 0.882 nan 8.280 nan 0.000 0.449 253 G N 1.797 110.752 108.800 0.258 0.000 2.412 253 G HA2 0.650 4.609 3.960 -0.001 0.000 0.318 253 G HA3 0.650 4.609 3.960 -0.001 0.000 0.318 253 G C -0.899 174.194 174.900 0.322 0.000 1.146 253 G CA -0.674 44.564 45.100 0.230 0.000 0.882 253 G HN 0.690 nan 8.290 nan 0.000 0.501 254 R N 0.000 120.633 120.500 0.221 0.000 2.786 254 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 254 R CA 0.000 56.126 56.100 0.044 0.000 0.921 254 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535