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_O DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGXXXX 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 0.000 176.427 176.300 0.212 0.000 1.140 1 M CA 0.000 55.469 55.300 0.282 0.000 0.988 1 M CB 0.000 32.777 32.600 0.295 0.000 1.302 2 W N 1.657 123.140 121.300 0.304 0.000 2.689 2 W HA 0.741 5.401 4.660 -0.000 0.000 0.340 2 W C -0.990 175.793 176.519 0.439 0.000 1.060 2 W CA -0.485 57.058 57.345 0.331 0.000 1.218 2 W CB 1.739 31.337 29.460 0.229 0.000 1.410 2 W HN 0.369 nan 8.180 nan 0.000 0.528 3 V N 4.258 124.457 119.914 0.476 0.000 2.495 3 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 3 V C -1.657 174.409 176.094 -0.047 0.000 1.031 3 V CA -1.006 61.309 62.300 0.024 0.000 0.871 3 V CB 1.168 32.683 31.823 -0.513 0.000 0.988 3 V HN 0.389 nan 8.190 nan 0.000 0.432 4 Y N 7.082 127.109 120.300 -0.455 0.000 2.404 4 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 4 Y C 0.504 176.008 175.900 -0.659 0.000 0.970 4 Y CA -0.580 56.980 58.100 -0.901 0.000 1.180 4 Y CB 0.707 38.479 38.460 -1.146 0.000 1.138 4 Y HN 0.583 nan 8.280 nan 0.000 0.510 5 R N 6.624 126.558 120.500 -0.943 0.000 2.229 5 R HA 0.559 4.899 4.340 -0.000 0.000 0.328 5 R C -1.423 174.441 176.300 -0.726 0.000 1.009 5 R CA -0.589 55.023 56.100 -0.813 0.000 0.864 5 R CB 0.961 30.767 30.300 -0.823 0.000 1.085 5 R HN 0.626 nan 8.270 nan 0.000 0.453 6 L N 2.946 123.889 121.223 -0.467 0.000 2.362 6 L HA 0.414 4.754 4.340 -0.000 0.000 0.275 6 L C -0.235 176.529 176.870 -0.175 0.000 0.998 6 L CA -0.873 53.762 54.840 -0.341 0.000 0.820 6 L CB 2.069 43.968 42.059 -0.268 0.000 1.270 6 L HN 0.358 nan 8.230 nan 0.000 0.415 7 K N 2.212 122.525 120.400 -0.146 0.000 2.416 7 K HA 0.539 4.858 4.320 -0.000 0.000 0.283 7 K C 0.286 176.849 176.600 -0.061 0.000 1.037 7 K CA 0.488 56.723 56.287 -0.086 0.000 0.995 7 K CB 0.640 33.094 32.500 -0.076 0.000 0.938 7 K HN 0.828 nan 8.250 nan 0.000 0.475 8 G N 1.120 109.894 108.800 -0.044 0.000 2.406 8 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.680 8 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.680 8 G C -0.415 174.470 174.900 -0.025 0.000 1.338 8 G CA -0.690 44.391 45.100 -0.032 0.000 0.941 8 G HN 0.604 nan 8.290 nan 0.000 0.633 9 T N -0.847 113.696 114.554 -0.018 0.000 2.849 9 T HA 0.563 4.913 4.350 -0.000 0.000 0.284 9 T C 2.008 176.709 174.700 0.002 0.000 1.004 9 T CA 0.032 62.127 62.100 -0.009 0.000 1.021 9 T CB 1.114 69.978 68.868 -0.007 0.000 1.013 9 T HN 0.797 nan 8.240 nan 0.000 0.527 10 L N 0.245 121.478 121.223 0.017 0.000 2.079 10 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 10 L C 3.139 180.023 176.870 0.023 0.000 1.081 10 L CA 1.504 56.364 54.840 0.033 0.000 0.752 10 L CB -0.584 41.509 42.059 0.056 0.000 0.896 10 L HN 0.765 nan 8.230 nan 0.000 0.433 11 E N 0.073 120.283 120.200 0.017 0.000 2.051 11 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 11 E C 2.283 178.887 176.600 0.007 0.000 0.991 11 E CA 1.474 57.881 56.400 0.012 0.000 0.799 11 E CB -0.105 29.600 29.700 0.009 0.000 0.748 11 E HN 0.511 nan 8.360 nan 0.000 0.449 12 A N 0.999 123.820 122.820 0.002 0.000 1.898 12 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 12 A C 2.099 179.680 177.584 -0.006 0.000 1.181 12 A CA 0.868 52.904 52.037 -0.002 0.000 0.620 12 A CB -0.435 18.561 19.000 -0.007 0.000 0.819 12 A HN 0.154 nan 8.150 nan 0.000 0.442 13 L N 0.051 121.268 121.223 -0.011 0.000 2.645 13 L HA 0.035 4.374 4.340 -0.000 0.000 0.234 13 L C 1.595 178.451 176.870 -0.023 0.000 1.165 13 L CA 0.412 55.236 54.840 -0.027 0.000 0.944 13 L CB -0.331 41.701 42.059 -0.046 0.000 1.149 13 L HN 0.431 nan 8.230 nan 0.000 0.446 14 D N 1.610 122.009 120.400 -0.002 0.000 2.133 14 D HA -0.202 4.437 4.640 -0.000 0.000 0.192 14 D C -0.458 175.845 176.300 0.006 0.000 1.001 14 D CA 1.742 55.747 54.000 0.009 0.000 0.844 14 D CB -0.464 40.344 40.800 0.013 0.000 0.944 14 D HN 0.152 nan 8.370 nan 0.000 0.447 15 P HA -0.082 nan 4.420 nan 0.000 0.216 15 P C 1.609 178.909 177.300 0.001 0.000 1.150 15 P CA 1.386 64.493 63.100 0.012 0.000 0.843 15 P CB -0.320 31.393 31.700 0.021 0.000 0.787 16 I N -5.678 114.855 120.570 -0.061 0.000 3.883 16 I HA 0.098 4.268 4.170 -0.000 0.000 0.326 16 I C 1.596 177.575 176.117 -0.230 0.000 1.283 16 I CA 0.332 61.510 61.300 -0.203 0.000 1.161 16 I CB -0.545 37.185 38.000 -0.450 0.000 1.012 16 I HN -0.201 nan 8.210 nan 0.000 0.421 17 L N 1.311 122.493 121.223 -0.068 0.000 2.056 17 L HA 0.025 4.364 4.340 -0.000 0.000 0.207 17 L C -0.144 176.828 176.870 0.170 0.000 1.078 17 L CA 1.326 56.187 54.840 0.035 0.000 0.749 17 L CB -2.008 40.111 42.059 0.101 0.000 0.901 17 L HN 0.256 nan 8.230 nan 0.000 0.433 18 P HA -0.096 nan 4.420 nan 0.000 0.222 18 P C 1.529 178.945 177.300 0.193 0.000 1.147 18 P CA 1.376 64.587 63.100 0.186 0.000 0.790 18 P CB -0.139 31.620 31.700 0.098 0.000 0.780 19 G N -0.309 108.579 108.800 0.147 0.000 2.403 19 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 19 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 19 G C 1.402 176.457 174.900 0.260 0.000 1.154 19 G CA 0.365 45.601 45.100 0.227 0.000 0.784 19 G HN 0.225 nan 8.290 nan 0.000 0.538 20 L N -0.802 120.504 121.223 0.137 0.000 2.027 20 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 20 L C 2.595 179.503 176.870 0.064 0.000 1.074 20 L CA 0.825 55.763 54.840 0.163 0.000 0.745 20 L CB -0.454 41.601 42.059 -0.007 0.000 0.898 20 L HN 0.120 nan 8.230 nan 0.000 0.433 21 F N 0.166 120.150 119.950 0.056 0.000 2.269 21 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 21 F C 2.178 178.003 175.800 0.040 0.000 1.082 21 F CA 1.056 59.055 58.000 -0.003 0.000 1.360 21 F CB -0.224 38.770 39.000 -0.009 0.000 1.041 21 F HN 0.129 nan 8.300 nan 0.000 0.512 22 D N -0.585 119.965 120.400 0.250 0.000 2.234 22 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 22 D C 2.427 178.842 176.300 0.192 0.000 0.962 22 D CA 1.105 55.218 54.000 0.189 0.000 0.855 22 D CB -0.546 40.353 40.800 0.166 0.000 0.951 22 D HN 0.299 nan 8.370 nan 0.000 0.500 23 G N -0.580 108.380 108.800 0.267 0.000 2.572 23 G HA2 0.202 4.162 3.960 -0.000 0.000 0.216 23 G HA3 0.202 4.162 3.960 -0.000 0.000 0.216 23 G C 1.168 176.341 174.900 0.456 0.000 1.133 23 G CA 0.697 46.004 45.100 0.345 0.000 0.791 23 G HN 0.441 nan 8.290 nan 0.000 0.538 24 G N -1.637 107.339 108.800 0.293 0.000 2.370 24 G HA2 0.259 4.219 3.960 -0.000 0.000 0.174 24 G HA3 0.259 4.219 3.960 -0.000 0.000 0.174 24 G C 0.422 175.097 174.900 -0.375 0.000 1.002 24 G CA 0.074 45.239 45.100 0.108 0.000 0.730 24 G HN 1.085 nan 8.290 nan 0.000 0.497 25 A N 0.231 122.478 122.820 -0.954 0.000 2.531 25 A HA 0.614 4.934 4.320 -0.000 0.000 0.236 25 A C 1.181 178.446 177.584 -0.532 0.000 1.062 25 A CA 0.956 52.225 52.037 -1.280 0.000 0.760 25 A CB 0.143 18.340 19.000 -1.338 0.000 0.995 25 A HN 0.470 nan 8.150 nan 0.000 0.501 26 R N 0.923 121.223 120.500 -0.333 0.000 2.437 26 R HA 0.365 4.705 4.340 -0.000 0.000 0.257 26 R C 0.484 176.823 176.300 0.065 0.000 0.927 26 R CA 0.572 56.648 56.100 -0.040 0.000 1.078 26 R CB 0.906 31.179 30.300 -0.045 0.000 1.161 26 R HN 1.035 nan 8.270 nan 0.000 0.529 27 G N 0.600 109.397 108.800 -0.005 0.000 2.402 27 G HA2 0.245 4.205 3.960 -0.000 0.000 0.301 27 G HA3 0.245 4.205 3.960 -0.000 0.000 0.301 27 G C -1.603 173.397 174.900 0.167 0.000 1.615 27 G CA -0.940 44.248 45.100 0.147 0.000 0.889 27 G HN -0.053 nan 8.290 nan 0.000 0.647 28 L N 0.327 121.693 121.223 0.238 0.000 2.334 28 L HA 0.826 5.166 4.340 -0.000 0.000 0.273 28 L C -0.830 176.285 176.870 0.409 0.000 1.013 28 L CA -0.946 54.056 54.840 0.270 0.000 0.816 28 L CB 2.317 44.495 42.059 0.199 0.000 1.278 28 L HN 0.602 nan 8.230 nan 0.000 0.431 29 W N 2.773 124.209 121.300 0.226 0.000 2.830 29 W HA 0.348 5.008 4.660 -0.000 0.000 0.335 29 W C -0.852 175.721 176.519 0.089 0.000 1.043 29 W CA -0.940 56.505 57.345 0.167 0.000 1.239 29 W CB 1.386 31.003 29.460 0.262 0.000 1.378 29 W HN 0.445 nan 8.180 nan 0.000 0.456 30 E N 5.921 126.231 120.200 0.182 0.000 2.200 30 E HA 0.371 4.721 4.350 -0.000 0.000 0.283 30 E C 0.186 176.544 176.600 -0.403 0.000 1.015 30 E CA -0.130 56.223 56.400 -0.078 0.000 0.819 30 E CB 0.957 30.670 29.700 0.022 0.000 1.081 30 E HN 0.507 nan 8.360 nan 0.000 0.397 31 R N 2.270 122.449 120.500 -0.536 0.000 3.173 31 R HA 0.281 4.621 4.340 -0.000 0.000 0.225 31 R C -0.399 175.708 176.300 -0.322 0.000 1.587 31 R CA -0.944 54.763 56.100 -0.655 0.000 1.033 31 R CB 0.236 29.873 30.300 -1.106 0.000 1.804 31 R HN 0.455 nan 8.270 nan 0.000 0.526 32 E N 1.739 121.773 120.200 -0.277 0.000 1.909 32 E HA 0.054 4.404 4.350 -0.000 0.000 0.253 32 E C 0.413 176.951 176.600 -0.103 0.000 1.268 32 E CA 0.468 56.777 56.400 -0.151 0.000 0.999 32 E CB -0.337 29.289 29.700 -0.124 0.000 1.072 32 E HN 0.871 nan 8.360 nan 0.000 0.428 33 G N 3.067 111.816 108.800 -0.084 0.000 2.246 33 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 33 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 33 G C 0.077 174.950 174.900 -0.045 0.000 1.055 33 G CA 0.804 45.871 45.100 -0.055 0.000 0.851 33 G HN 0.491 nan 8.290 nan 0.000 0.500 34 E N -1.618 118.551 120.200 -0.051 0.000 2.375 34 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 34 E C -0.769 175.846 176.600 0.025 0.000 0.972 34 E CA -0.871 55.528 56.400 -0.002 0.000 0.782 34 E CB 2.193 31.936 29.700 0.071 0.000 1.229 34 E HN 0.202 nan 8.360 nan 0.000 0.439 35 V N 2.920 122.866 119.914 0.053 0.000 2.394 35 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 35 V C -0.999 175.205 176.094 0.184 0.000 1.031 35 V CA -0.396 61.956 62.300 0.087 0.000 0.881 35 V CB 0.779 32.614 31.823 0.021 0.000 0.982 35 V HN 0.578 nan 8.190 nan 0.000 0.451 36 W N 3.657 124.866 121.300 -0.152 0.000 2.294 36 W HA 0.734 5.394 4.660 -0.000 0.000 0.314 36 W C 0.140 176.521 176.519 -0.230 0.000 1.044 36 W CA -0.843 56.356 57.345 -0.243 0.000 1.284 36 W CB 1.457 30.785 29.460 -0.220 0.000 1.231 36 W HN 0.615 nan 8.180 nan 0.000 0.419 37 A N 4.360 127.089 122.820 -0.152 0.000 2.304 37 A HA 0.818 5.138 4.320 -0.000 0.000 0.323 37 A C -1.519 176.021 177.584 -0.074 0.000 1.195 37 A CA -0.531 51.479 52.037 -0.044 0.000 0.826 37 A CB 0.340 19.414 19.000 0.124 0.000 1.184 37 A HN 0.404 nan 8.150 nan 0.000 0.496 38 F N 1.896 121.908 119.950 0.103 0.000 2.411 38 F HA 0.641 5.168 4.527 -0.000 0.000 0.352 38 F C -0.540 175.266 175.800 0.009 0.000 1.123 38 F CA -0.118 57.988 58.000 0.177 0.000 1.044 38 F CB 1.444 40.502 39.000 0.096 0.000 1.135 38 F HN 0.458 nan 8.300 nan 0.000 0.461 39 F N 3.634 123.827 119.950 0.404 0.000 2.563 39 F HA 0.446 4.973 4.527 -0.000 0.000 0.316 39 F C -1.667 174.302 175.800 0.281 0.000 1.076 39 F CA -2.285 55.896 58.000 0.302 0.000 0.921 39 F CB 1.519 40.724 39.000 0.341 0.000 1.209 39 F HN 0.213 nan 8.300 nan 0.000 0.462 40 P HA -0.107 nan 4.420 nan 0.000 0.214 40 P C -0.484 176.978 177.300 0.269 0.000 1.163 40 P CA 1.727 64.980 63.100 0.255 0.000 0.889 40 P CB 0.262 32.054 31.700 0.153 0.000 0.790 41 A N -2.791 120.096 122.820 0.111 0.000 2.556 41 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 41 A C -2.886 174.329 177.584 -0.616 0.000 1.091 41 A CA -1.865 50.030 52.037 -0.236 0.000 0.704 41 A CB 0.385 19.222 19.000 -0.273 0.000 1.300 41 A HN -0.203 nan 8.150 nan 0.000 0.406 42 P HA 0.266 nan 4.420 nan 0.000 0.263 42 P C -0.092 176.454 177.300 -1.257 0.000 1.195 42 P CA 0.269 62.012 63.100 -2.261 0.000 0.762 42 P CB 0.471 30.747 31.700 -2.374 0.000 0.799 43 V N 0.082 119.397 119.914 -0.999 0.000 3.177 43 V HA 0.575 4.695 4.120 -0.000 0.000 0.319 43 V C -0.102 175.814 176.094 -0.296 0.000 1.125 43 V CA -1.029 60.992 62.300 -0.465 0.000 1.029 43 V CB 1.778 33.450 31.823 -0.252 0.000 1.119 43 V HN 0.140 nan 8.190 nan 0.000 0.452 44 D N 1.280 121.565 120.400 -0.192 0.000 2.336 44 D HA 0.554 5.194 4.640 -0.000 0.000 0.249 44 D C -0.694 175.527 176.300 -0.131 0.000 1.213 44 D CA 0.389 54.311 54.000 -0.130 0.000 0.870 44 D CB 0.119 40.851 40.800 -0.113 0.000 1.076 44 D HN 0.618 nan 8.370 nan 0.000 0.483 45 L N 5.162 126.297 121.223 -0.146 0.000 2.386 45 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 45 L C -1.697 175.013 176.870 -0.266 0.000 0.993 45 L CA -1.632 53.065 54.840 -0.238 0.000 0.819 45 L CB 2.387 44.274 42.059 -0.287 0.000 1.294 45 L HN 0.293 nan 8.230 nan 0.000 0.414 46 P HA 0.139 nan 4.420 nan 0.000 0.249 46 P C 0.162 177.250 177.300 -0.352 0.000 1.583 46 P CA 0.254 63.118 63.100 -0.393 0.000 0.988 46 P CB -0.104 31.359 31.700 -0.394 0.000 1.530 47 Y N 0.138 120.482 120.300 0.073 0.000 2.457 47 Y HA 0.170 4.720 4.550 -0.000 0.000 0.263 47 Y C 0.847 176.784 175.900 0.062 0.000 1.164 47 Y CA -0.373 57.783 58.100 0.094 0.000 1.274 47 Y CB 0.020 38.574 38.460 0.156 0.000 1.097 47 Y HN -0.009 nan 8.280 nan 0.000 0.523 48 E N 0.211 120.507 120.200 0.160 0.000 2.476 48 E HA -0.184 4.166 4.350 -0.000 0.000 0.251 48 E C 0.764 177.316 176.600 -0.080 0.000 1.130 48 E CA 0.135 56.561 56.400 0.045 0.000 0.736 48 E CB -1.269 28.442 29.700 0.017 0.000 1.298 48 E HN 0.619 nan 8.360 nan 0.000 0.400 49 G N -0.492 108.176 108.800 -0.220 0.000 2.531 49 G HA2 0.619 4.579 3.960 -0.000 0.000 0.281 49 G HA3 0.619 4.579 3.960 -0.000 0.000 0.281 49 G C -0.506 173.976 174.900 -0.696 0.000 1.382 49 G CA -0.131 44.503 45.100 -0.777 0.000 1.045 49 G HN 0.108 nan 8.290 nan 0.000 0.533 50 V N -1.160 118.234 119.914 -0.867 0.000 2.962 50 V HA 0.636 4.756 4.120 -0.000 0.000 0.313 50 V C -1.609 174.236 176.094 -0.414 0.000 1.099 50 V CA -0.954 61.089 62.300 -0.429 0.000 0.971 50 V CB 2.217 33.895 31.823 -0.241 0.000 1.028 50 V HN 0.711 nan 8.190 nan 0.000 0.430 51 W N 3.199 124.527 121.300 0.048 0.000 2.429 51 W HA 0.657 5.317 4.660 -0.000 0.000 0.314 51 W C 0.085 176.763 176.519 0.265 0.000 1.062 51 W CA -0.267 57.188 57.345 0.184 0.000 1.211 51 W CB 1.254 30.802 29.460 0.145 0.000 1.305 51 W HN 0.442 nan 8.180 nan 0.000 0.476 52 E N 1.776 122.270 120.200 0.490 0.000 2.293 52 E HA 0.165 4.515 4.350 -0.000 0.000 0.270 52 E C -1.170 175.301 176.600 -0.214 0.000 0.879 52 E CA -1.117 55.361 56.400 0.131 0.000 0.756 52 E CB 2.672 32.293 29.700 -0.132 0.000 1.208 52 E HN 0.394 nan 8.360 nan 0.000 0.428 53 E N 1.858 121.557 120.200 -0.835 0.000 2.283 53 E HA 0.203 4.553 4.350 -0.000 0.000 0.278 53 E C -0.422 175.951 176.600 -0.379 0.000 1.027 53 E CA -0.573 55.149 56.400 -1.131 0.000 0.843 53 E CB 1.274 30.173 29.700 -1.334 0.000 1.062 53 E HN 0.317 nan 8.360 nan 0.000 0.401 54 V N 1.814 121.625 119.914 -0.171 0.000 2.649 54 V HA 0.581 4.701 4.120 -0.000 0.000 0.292 54 V C 0.388 176.536 176.094 0.090 0.000 1.055 54 V CA -0.319 62.047 62.300 0.110 0.000 1.023 54 V CB 1.328 33.362 31.823 0.352 0.000 0.992 54 V HN 0.672 nan 8.190 nan 0.000 0.480 55 G N 3.275 112.158 108.800 0.138 0.000 2.391 55 G HA2 0.294 4.254 3.960 -0.000 0.000 0.305 55 G HA3 0.294 4.254 3.960 -0.000 0.000 0.305 55 G C 0.257 175.231 174.900 0.125 0.000 1.072 55 G CA -0.243 44.911 45.100 0.090 0.000 1.016 55 G HN 0.850 nan 8.290 nan 0.000 0.418 56 D N 2.667 123.088 120.400 0.036 0.000 2.149 56 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 56 D C 2.020 178.014 176.300 -0.511 0.000 0.972 56 D CA 0.944 54.821 54.000 -0.205 0.000 0.835 56 D CB 0.235 40.899 40.800 -0.227 0.000 0.966 56 D HN 0.530 nan 8.370 nan 0.000 0.476 57 E N 1.353 121.391 120.200 -0.271 0.000 2.164 57 E HA -0.210 4.140 4.350 -0.000 0.000 0.206 57 E C 1.633 178.097 176.600 -0.227 0.000 1.032 57 E CA 1.317 57.570 56.400 -0.245 0.000 0.832 57 E CB -0.248 29.372 29.700 -0.133 0.000 0.742 57 E HN 0.326 nan 8.360 nan 0.000 0.460 58 D N -0.446 119.882 120.400 -0.120 0.000 2.117 58 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 58 D C 1.790 178.109 176.300 0.031 0.000 0.982 58 D CA 1.208 55.193 54.000 -0.024 0.000 0.828 58 D CB -0.352 40.484 40.800 0.061 0.000 0.967 58 D HN 0.519 nan 8.370 nan 0.000 0.464 59 W N 1.432 122.746 121.300 0.023 0.000 2.658 59 W HA 0.211 4.871 4.660 -0.000 0.000 0.263 59 W C 0.544 177.120 176.519 0.094 0.000 1.274 59 W CA -0.092 57.270 57.345 0.027 0.000 1.343 59 W CB -0.535 28.913 29.460 -0.020 0.000 1.106 59 W HN -0.209 nan 8.180 nan 0.000 0.615 60 L N 2.892 123.819 121.223 -0.492 0.000 2.462 60 L HA 0.324 4.664 4.340 -0.000 0.000 0.283 60 L C 0.835 177.595 176.870 -0.183 0.000 1.166 60 L CA 0.715 55.379 54.840 -0.295 0.000 0.964 60 L CB -1.516 40.227 42.059 -0.527 0.000 1.294 60 L HN 0.316 nan 8.230 nan 0.000 0.449 61 E N 2.738 122.904 120.200 -0.056 0.000 3.783 61 E HA -0.196 4.154 4.350 -0.000 0.000 0.154 61 E C 1.111 177.686 176.600 -0.041 0.000 1.748 61 E CA 0.520 56.856 56.400 -0.107 0.000 0.854 61 E CB -0.757 28.775 29.700 -0.281 0.000 1.075 61 E HN 2.185 nan 8.360 nan 0.000 0.360 62 A N 4.466 127.317 122.820 0.051 0.000 1.855 62 A HA -0.305 4.015 4.320 -0.000 0.000 0.290 62 A C 1.411 179.100 177.584 0.174 0.000 3.052 62 A CA 2.777 54.889 52.037 0.124 0.000 0.951 62 A CB -1.730 17.383 19.000 0.188 0.000 0.770 62 A HN 1.080 nan 8.150 nan 0.000 0.505 63 W N 0.655 122.000 121.300 0.076 0.000 2.355 63 W HA -0.125 4.535 4.660 -0.000 0.000 0.309 63 W C 2.472 179.029 176.519 0.063 0.000 1.206 63 W CA 2.075 59.481 57.345 0.102 0.000 1.284 63 W CB -0.441 29.154 29.460 0.225 0.000 1.145 63 W HN 0.376 nan 8.180 nan 0.000 0.502 64 R N 0.063 120.353 120.500 -0.350 0.000 2.148 64 R HA -0.085 4.254 4.340 -0.000 0.000 0.223 64 R C 2.371 178.502 176.300 -0.282 0.000 1.088 64 R CA 1.599 57.331 56.100 -0.613 0.000 0.985 64 R CB -0.439 29.280 30.300 -0.967 0.000 0.880 64 R HN 0.349 nan 8.270 nan 0.000 0.451 65 R N 0.390 120.776 120.500 -0.190 0.000 2.152 65 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 65 R C 0.496 176.821 176.300 0.043 0.000 1.117 65 R CA 1.663 57.719 56.100 -0.073 0.000 0.981 65 R CB -0.087 30.178 30.300 -0.058 0.000 0.870 65 R HN 0.070 nan 8.270 nan 0.000 0.451 66 D N 0.647 121.071 120.400 0.040 0.000 2.349 66 D HA 0.161 4.801 4.640 -0.000 0.000 0.214 66 D C 0.242 176.602 176.300 0.099 0.000 1.063 66 D CA 0.094 54.140 54.000 0.076 0.000 0.847 66 D CB 0.242 41.088 40.800 0.076 0.000 0.933 66 D HN 0.177 nan 8.370 nan 0.000 0.513 67 L N 0.720 122.011 121.223 0.113 0.000 2.397 67 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 67 L C 0.436 177.482 176.870 0.294 0.000 1.148 67 L CA 0.193 55.124 54.840 0.152 0.000 0.825 67 L CB 0.572 42.677 42.059 0.076 0.000 1.117 67 L HN -0.379 nan 8.230 nan 0.000 0.456 68 K N 2.434 122.924 120.400 0.150 0.000 2.477 68 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 68 K C -2.518 173.958 176.600 -0.205 0.000 0.952 68 K CA -1.668 54.570 56.287 -0.082 0.000 0.826 68 K CB 1.879 34.354 32.500 -0.043 0.000 1.331 68 K HN 0.217 nan 8.250 nan 0.000 0.437 69 P HA -0.037 nan 4.420 nan 0.000 0.264 69 P C -1.502 175.680 177.300 -0.197 0.000 1.179 69 P CA 0.075 62.957 63.100 -0.364 0.000 0.763 69 P CB 0.504 31.958 31.700 -0.410 0.000 0.806 70 A N 3.822 126.536 122.820 -0.177 0.000 2.310 70 A HA 0.411 4.731 4.320 -0.000 0.000 0.304 70 A C -0.386 177.127 177.584 -0.119 0.000 1.231 70 A CA -0.723 51.248 52.037 -0.110 0.000 0.799 70 A CB 0.288 19.247 19.000 -0.069 0.000 1.162 70 A HN 0.524 nan 8.150 nan 0.000 0.486 71 L N 2.278 123.451 121.223 -0.083 0.000 2.477 71 L HA 0.339 4.679 4.340 -0.000 0.000 0.272 71 L C 0.709 177.565 176.870 -0.024 0.000 1.157 71 L CA 0.100 54.906 54.840 -0.056 0.000 0.889 71 L CB 1.168 43.215 42.059 -0.020 0.000 1.158 71 L HN 0.817 nan 8.230 nan 0.000 0.473 72 A N 6.664 129.487 122.820 0.004 0.000 3.159 72 A HA 0.503 4.823 4.320 -0.000 0.000 0.330 72 A C -2.439 175.208 177.584 0.104 0.000 1.032 72 A CA -1.371 50.694 52.037 0.047 0.000 0.841 72 A CB 0.122 19.145 19.000 0.038 0.000 1.093 72 A HN 0.365 nan 8.150 nan 0.000 0.478 73 P HA 0.016 nan 4.420 nan 0.000 0.263 73 P C -1.982 175.297 177.300 -0.034 0.000 1.175 73 P CA -0.534 62.556 63.100 -0.015 0.000 0.761 73 P CB 0.411 32.100 31.700 -0.018 0.000 0.794 74 P HA 0.017 nan 4.420 nan 0.000 0.249 74 P C -0.277 176.742 177.300 -0.468 0.000 1.241 74 P CA 0.641 63.508 63.100 -0.388 0.000 0.781 74 P CB 0.070 31.430 31.700 -0.566 0.000 1.088 75 F N -0.628 119.291 119.950 -0.052 0.000 2.450 75 F HA 0.458 4.985 4.527 -0.000 0.000 0.328 75 F C 0.615 176.323 175.800 -0.153 0.000 1.068 75 F CA -1.251 56.694 58.000 -0.092 0.000 1.007 75 F CB 1.227 40.170 39.000 -0.095 0.000 1.251 75 F HN -0.384 nan 8.300 nan 0.000 0.492 76 V N 2.609 122.490 119.914 -0.055 0.000 2.540 76 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 76 V C -1.147 174.782 176.094 -0.275 0.000 1.035 76 V CA -0.740 61.384 62.300 -0.294 0.000 0.873 76 V CB 1.866 33.232 31.823 -0.762 0.000 0.992 76 V HN 0.510 nan 8.190 nan 0.000 0.428 77 V N 8.250 128.028 119.914 -0.227 0.000 2.406 77 V HA 0.453 4.573 4.120 -0.000 0.000 0.272 77 V C 0.041 176.002 176.094 -0.222 0.000 1.043 77 V CA -0.241 61.943 62.300 -0.195 0.000 0.915 77 V CB 1.024 32.764 31.823 -0.137 0.000 0.988 77 V HN 0.679 nan 8.190 nan 0.000 0.466 78 L N 4.034 125.129 121.223 -0.213 0.000 2.346 78 L HA 0.802 5.141 4.340 -0.000 0.000 0.274 78 L C 0.443 177.158 176.870 -0.257 0.000 1.007 78 L CA -0.665 54.074 54.840 -0.167 0.000 0.818 78 L CB 1.960 43.905 42.059 -0.190 0.000 1.284 78 L HN 0.700 nan 8.230 nan 0.000 0.424 79 A N 3.143 125.680 122.820 -0.472 0.000 2.351 79 A HA 0.477 4.797 4.320 -0.000 0.000 0.257 79 A C -1.859 175.165 177.584 -0.934 0.000 1.087 79 A CA -1.184 50.206 52.037 -1.078 0.000 0.798 79 A CB 0.182 17.790 19.000 -2.319 0.000 1.033 79 A HN 0.611 nan 8.150 nan 0.000 0.488 80 P HA -0.162 nan 4.420 nan 0.000 0.216 80 P C 0.950 178.148 177.300 -0.169 0.000 1.150 80 P CA 1.971 64.910 63.100 -0.267 0.000 0.843 80 P CB -0.072 31.588 31.700 -0.068 0.000 0.787 81 W N -1.625 119.582 121.300 -0.155 0.000 3.180 81 W HA 0.135 4.795 4.660 -0.000 0.000 0.254 81 W C 0.139 176.641 176.519 -0.029 0.000 1.318 81 W CA -0.298 56.984 57.345 -0.105 0.000 1.608 81 W CB -2.031 27.343 29.460 -0.143 0.000 1.124 81 W HN 0.008 nan 8.180 nan 0.000 0.694 82 H N 1.536 120.395 119.070 -0.352 0.000 2.899 82 H HA 0.139 4.694 4.556 -0.000 0.000 0.303 82 H C 0.299 175.648 175.328 0.034 0.000 1.042 82 H CA 0.437 56.391 56.048 -0.157 0.000 1.479 82 H CB 0.871 30.479 29.762 -0.258 0.000 1.493 82 H HN -0.110 nan 8.280 nan 0.000 0.534 83 T N 2.841 117.540 114.554 0.241 0.000 3.783 83 T HA 0.004 4.354 4.350 -0.000 0.000 0.262 83 T C -0.256 174.550 174.700 0.176 0.000 1.381 83 T CA -0.556 61.648 62.100 0.173 0.000 1.155 83 T CB -0.578 68.365 68.868 0.125 0.000 1.256 83 T HN 0.461 nan 8.240 nan 0.000 0.807 84 W N 1.385 122.684 121.300 -0.001 0.000 2.448 84 W HA 0.458 5.118 4.660 -0.000 0.000 0.339 84 W C 0.452 176.961 176.519 -0.017 0.000 1.124 84 W CA -0.706 56.620 57.345 -0.031 0.000 1.262 84 W CB 1.147 30.570 29.460 -0.061 0.000 1.251 84 W HN 0.354 nan 8.180 nan 0.000 0.597 85 E N 2.479 122.046 120.200 -1.055 0.000 2.414 85 E HA 0.147 4.497 4.350 -0.000 0.000 0.208 85 E C 1.621 177.388 176.600 -1.387 0.000 0.820 85 E CA 0.157 55.980 56.400 -0.961 0.000 1.143 85 E CB 0.291 29.710 29.700 -0.468 0.000 1.150 85 E HN 0.640 nan 8.360 nan 0.000 0.540 86 G N 1.148 108.879 108.800 -1.782 0.000 2.121 86 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.662 86 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.662 86 G C 0.893 175.554 174.900 -0.397 0.000 1.317 86 G CA 0.568 45.158 45.100 -0.849 0.000 1.197 86 G HN 0.287 nan 8.290 nan 0.000 0.642 87 A N -1.502 121.333 122.820 0.024 0.000 2.115 87 A HA 0.374 4.694 4.320 -0.000 0.000 0.211 87 A C 1.143 178.854 177.584 0.212 0.000 1.169 87 A CA 0.588 52.683 52.037 0.096 0.000 0.787 87 A CB 0.016 19.042 19.000 0.042 0.000 0.858 87 A HN 0.558 nan 8.150 nan 0.000 0.474 88 E N -0.224 120.196 120.200 0.366 0.000 2.408 88 E HA 0.315 4.665 4.350 -0.000 0.000 0.259 88 E C -0.475 176.228 176.600 0.172 0.000 1.110 88 E CA 0.014 56.529 56.400 0.190 0.000 0.929 88 E CB 0.450 30.217 29.700 0.111 0.000 0.971 88 E HN 0.402 nan 8.360 nan 0.000 0.438 89 I N 4.685 125.264 120.570 0.015 0.000 2.587 89 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 89 I C -1.933 174.261 176.117 0.129 0.000 1.134 89 I CA -1.597 59.744 61.300 0.068 0.000 1.410 89 I CB 0.214 38.197 38.000 -0.030 0.000 1.392 89 I HN 0.236 nan 8.210 nan 0.000 0.545 90 P HA 0.240 nan 4.420 nan 0.000 0.279 90 P C -0.922 176.388 177.300 0.016 0.000 1.239 90 P CA -0.439 62.639 63.100 -0.037 0.000 0.789 90 P CB 1.222 32.928 31.700 0.011 0.000 0.933 91 L N 4.089 125.268 121.223 -0.073 0.000 2.388 91 L HA 0.242 4.582 4.340 -0.000 0.000 0.267 91 L C -0.540 176.253 176.870 -0.128 0.000 0.995 91 L CA -0.559 54.217 54.840 -0.107 0.000 0.864 91 L CB 1.499 43.437 42.059 -0.201 0.000 1.216 91 L HN 0.083 nan 8.230 nan 0.000 0.430 92 V N 5.312 125.166 119.914 -0.099 0.000 2.389 92 V HA 0.392 4.512 4.120 -0.000 0.000 0.264 92 V C 0.211 176.237 176.094 -0.114 0.000 1.049 92 V CA -0.215 62.015 62.300 -0.117 0.000 0.932 92 V CB 0.797 32.568 31.823 -0.087 0.000 1.011 92 V HN 0.358 nan 8.190 nan 0.000 0.475 93 I N 3.772 124.257 120.570 -0.142 0.000 2.465 93 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 93 I C 0.046 176.081 176.117 -0.137 0.000 1.014 93 I CA -0.969 60.263 61.300 -0.112 0.000 1.093 93 I CB 1.933 39.880 38.000 -0.089 0.000 1.267 93 I HN 0.606 nan 8.210 nan 0.000 0.431 94 E N 8.335 128.485 120.200 -0.084 0.000 2.217 94 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 94 E C -2.386 174.220 176.600 0.009 0.000 1.068 94 E CA -1.358 55.013 56.400 -0.048 0.000 0.882 94 E CB 0.589 30.296 29.700 0.011 0.000 1.039 94 E HN 0.220 nan 8.360 nan 0.000 0.418 95 P HA 0.274 nan 4.420 nan 0.000 0.271 95 P C -0.434 177.075 177.300 0.347 0.000 1.216 95 P CA -0.216 62.960 63.100 0.126 0.000 0.776 95 P CB 1.415 33.140 31.700 0.041 0.000 0.881 102 G N 1.105 109.798 108.800 -0.180 0.000 3.375 102 G HA2 0.153 4.113 3.960 -0.000 0.000 0.247 102 G HA3 0.153 4.113 3.960 -0.000 0.000 0.247 102 G C 0.694 175.241 174.900 -0.589 0.000 1.343 102 G CA 0.478 45.220 45.100 -0.596 0.000 1.368 102 G HN 0.609 nan 8.290 nan 0.000 0.549 103 H N 1.134 120.005 119.070 -0.331 0.000 2.319 103 H HA -0.088 4.467 4.556 -0.000 0.000 0.299 103 H C 2.576 177.788 175.328 -0.194 0.000 1.092 103 H CA 2.189 58.094 56.048 -0.237 0.000 1.302 103 H CB 0.156 29.842 29.762 -0.128 0.000 1.373 103 H HN 0.343 nan 8.280 nan 0.000 0.497 104 A N 0.468 123.224 122.820 -0.107 0.000 1.865 104 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 104 A C 2.287 179.774 177.584 -0.162 0.000 1.191 104 A CA 2.009 53.981 52.037 -0.108 0.000 0.623 104 A CB -0.557 18.434 19.000 -0.016 0.000 0.826 104 A HN 0.567 nan 8.150 nan 0.000 0.444 105 E N -0.422 119.676 120.200 -0.170 0.000 2.051 105 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 105 E C 2.312 178.805 176.600 -0.178 0.000 0.991 105 E CA 2.044 58.368 56.400 -0.127 0.000 0.799 105 E CB -0.503 29.167 29.700 -0.050 0.000 0.748 105 E HN 0.834 nan 8.360 nan 0.000 0.449 106 T N -2.451 111.899 114.554 -0.340 0.000 2.904 106 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 106 T C 1.973 176.533 174.700 -0.233 0.000 1.059 106 T CA 1.396 63.329 62.100 -0.278 0.000 1.137 106 T CB -0.550 68.089 68.868 -0.381 0.000 0.879 106 T HN -0.008 nan 8.240 nan 0.000 0.467 107 T N 1.389 115.748 114.554 -0.324 0.000 2.777 107 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 107 T C 2.053 176.656 174.700 -0.162 0.000 1.040 107 T CA 1.062 62.987 62.100 -0.292 0.000 1.141 107 T CB -0.240 68.375 68.868 -0.421 0.000 0.868 107 T HN 0.359 nan 8.240 nan 0.000 0.444 108 R N 0.442 120.866 120.500 -0.126 0.000 2.080 108 R HA -0.028 4.312 4.340 -0.000 0.000 0.236 108 R C 2.455 178.742 176.300 -0.022 0.000 1.137 108 R CA 1.299 57.368 56.100 -0.053 0.000 0.943 108 R CB -0.531 29.746 30.300 -0.038 0.000 0.846 108 R HN 0.353 nan 8.270 nan 0.000 0.431 109 L N -0.166 121.040 121.223 -0.028 0.000 2.012 109 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 109 L C 2.668 179.538 176.870 -0.001 0.000 1.073 109 L CA 1.526 56.366 54.840 -0.001 0.000 0.748 109 L CB -0.541 41.523 42.059 0.009 0.000 0.891 109 L HN 0.338 nan 8.230 nan 0.000 0.431 110 A N -0.151 122.649 122.820 -0.033 0.000 1.898 110 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 110 A C 2.247 179.830 177.584 -0.002 0.000 1.181 110 A CA 1.197 53.215 52.037 -0.031 0.000 0.620 110 A CB -0.648 18.310 19.000 -0.070 0.000 0.819 110 A HN 0.330 nan 8.150 nan 0.000 0.442 111 L N -0.681 120.538 121.223 -0.007 0.000 2.012 111 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 111 L C 2.624 179.612 176.870 0.196 0.000 1.073 111 L CA 1.974 56.854 54.840 0.066 0.000 0.748 111 L CB -0.446 41.643 42.059 0.049 0.000 0.891 111 L HN 0.362 nan 8.230 nan 0.000 0.431 112 K N -0.098 120.378 120.400 0.127 0.000 2.025 112 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 112 K C 2.236 178.887 176.600 0.085 0.000 1.049 112 K CA 1.350 57.695 56.287 0.096 0.000 0.933 112 K CB -0.342 32.191 32.500 0.055 0.000 0.714 112 K HN 0.270 nan 8.250 nan 0.000 0.438 113 A N 1.567 124.444 122.820 0.094 0.000 1.902 113 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 113 A C 2.133 179.842 177.584 0.209 0.000 1.181 113 A CA 1.187 53.323 52.037 0.165 0.000 0.623 113 A CB -0.699 18.382 19.000 0.134 0.000 0.818 113 A HN 0.222 nan 8.150 nan 0.000 0.443 114 L N -0.760 120.546 121.223 0.138 0.000 1.989 114 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 114 L C 3.066 180.023 176.870 0.145 0.000 1.071 114 L CA 1.630 56.547 54.840 0.129 0.000 0.749 114 L CB -0.552 41.568 42.059 0.102 0.000 0.890 114 L HN 0.467 nan 8.230 nan 0.000 0.431 115 A N -0.463 122.450 122.820 0.154 0.000 1.940 115 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 115 A C 2.382 179.976 177.584 0.017 0.000 1.176 115 A CA 1.852 53.941 52.037 0.086 0.000 0.631 115 A CB -0.621 18.395 19.000 0.028 0.000 0.814 115 A HN 0.444 nan 8.150 nan 0.000 0.446 116 R N -1.645 118.851 120.500 -0.005 0.000 2.090 116 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 116 R C 1.730 177.900 176.300 -0.217 0.000 1.110 116 R CA 1.535 57.553 56.100 -0.135 0.000 0.973 116 R CB -0.253 29.929 30.300 -0.196 0.000 0.869 116 R HN 0.701 nan 8.270 nan 0.000 0.440 117 H N -0.821 118.257 119.070 0.013 0.000 2.604 117 H HA 0.051 4.607 4.556 -0.000 0.000 0.273 117 H C 0.043 175.384 175.328 0.022 0.000 0.971 117 H CA -0.142 55.915 56.048 0.015 0.000 1.249 117 H CB 0.311 30.080 29.762 0.012 0.000 1.449 117 H HN 0.059 nan 8.280 nan 0.000 0.512 118 L N 2.881 124.185 121.223 0.135 0.000 2.410 118 L HA 0.145 4.484 4.340 -0.000 0.000 0.273 118 L C 0.158 177.066 176.870 0.063 0.000 1.144 118 L CA 0.089 54.986 54.840 0.096 0.000 0.863 118 L CB 0.322 42.435 42.059 0.090 0.000 1.140 118 L HN -0.026 nan 8.230 nan 0.000 0.463 119 R N 5.824 126.359 120.500 0.059 0.000 2.346 119 R HA 0.450 4.790 4.340 -0.000 0.000 0.311 119 R C -2.310 174.014 176.300 0.041 0.000 0.983 119 R CA -1.915 54.210 56.100 0.042 0.000 0.880 119 R CB 0.692 31.016 30.300 0.039 0.000 1.100 119 R HN 0.489 nan 8.270 nan 0.000 0.453 120 P HA -0.111 nan 4.420 nan 0.000 0.264 120 P C 0.780 178.098 177.300 0.031 0.000 1.179 120 P CA 1.189 64.308 63.100 0.031 0.000 0.763 120 P CB 0.534 32.248 31.700 0.024 0.000 0.806 121 G N 1.707 110.526 108.800 0.032 0.000 2.253 121 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.251 121 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.251 121 G C 0.062 174.986 174.900 0.040 0.000 0.998 121 G CA -0.059 45.060 45.100 0.031 0.000 0.621 121 G HN 0.528 nan 8.290 nan 0.000 0.524 122 D N 1.516 121.946 120.400 0.050 0.000 2.488 122 D HA 0.354 4.994 4.640 -0.000 0.000 0.238 122 D C 0.807 177.160 176.300 0.087 0.000 1.138 122 D CA 0.540 54.579 54.000 0.066 0.000 0.873 122 D CB 0.543 41.387 40.800 0.074 0.000 1.183 122 D HN 0.379 nan 8.370 nan 0.000 0.458 123 K N 1.062 121.531 120.400 0.115 0.000 2.258 123 K HA 0.375 4.695 4.320 -0.000 0.000 0.284 123 K C -0.754 176.048 176.600 0.337 0.000 1.051 123 K CA -0.558 55.852 56.287 0.204 0.000 0.923 123 K CB 1.217 33.793 32.500 0.126 0.000 1.046 123 K HN 0.116 nan 8.250 nan 0.000 0.474 124 V N 4.789 124.870 119.914 0.279 0.000 2.448 124 V HA 0.251 4.371 4.120 -0.000 0.000 0.295 124 V C -0.831 175.138 176.094 -0.209 0.000 1.025 124 V CA -1.011 61.335 62.300 0.076 0.000 0.859 124 V CB 1.526 33.354 31.823 0.008 0.000 0.988 124 V HN 0.531 nan 8.190 nan 0.000 0.431 125 L N 4.294 125.186 121.223 -0.553 0.000 2.272 125 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 125 L C -0.395 176.244 176.870 -0.386 0.000 1.032 125 L CA 0.142 54.485 54.840 -0.828 0.000 0.810 125 L CB 1.291 42.613 42.059 -1.228 0.000 1.205 125 L HN 0.692 nan 8.230 nan 0.000 0.422 126 D N 4.697 124.931 120.400 -0.276 0.000 2.473 126 D HA 0.214 4.853 4.640 -0.000 0.000 0.226 126 D C -1.027 175.203 176.300 -0.116 0.000 1.089 126 D CA -0.322 53.587 54.000 -0.151 0.000 0.883 126 D CB 0.579 41.331 40.800 -0.080 0.000 1.029 126 D HN 0.455 nan 8.370 nan 0.000 0.517 127 L N 3.630 124.785 121.223 -0.115 0.000 2.281 127 L HA 0.531 4.871 4.340 -0.000 0.000 0.285 127 L C 1.098 177.953 176.870 -0.024 0.000 1.074 127 L CA 0.633 55.434 54.840 -0.066 0.000 0.817 127 L CB 0.847 42.871 42.059 -0.058 0.000 1.168 127 L HN 0.631 nan 8.230 nan 0.000 0.434 128 G N 2.601 111.399 108.800 -0.003 0.000 2.289 128 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 128 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 128 G C 0.775 175.683 174.900 0.014 0.000 1.089 128 G CA 0.557 45.664 45.100 0.011 0.000 0.939 128 G HN 0.871 nan 8.290 nan 0.000 0.499 129 T N -0.743 113.824 114.554 0.021 0.000 2.737 129 T HA 0.143 4.493 4.350 -0.000 0.000 0.269 129 T C 2.764 177.469 174.700 0.008 0.000 1.040 129 T CA 3.164 65.287 62.100 0.039 0.000 1.142 129 T CB -0.604 68.343 68.868 0.133 0.000 0.861 129 T HN 2.429 nan 8.240 nan 0.000 0.456 130 G N 0.254 109.045 108.800 -0.016 0.000 2.620 130 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.315 130 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.315 130 G C 1.407 176.256 174.900 -0.085 0.000 1.179 130 G CA 1.793 46.873 45.100 -0.035 0.000 0.971 130 G HN 1.217 nan 8.290 nan 0.000 0.544 131 S N 0.778 116.443 115.700 -0.058 0.000 2.453 131 S HA 0.340 4.810 4.470 -0.000 0.000 0.231 131 S C 2.492 177.017 174.600 -0.126 0.000 1.005 131 S CA 1.733 59.881 58.200 -0.087 0.000 0.949 131 S CB 0.090 63.270 63.200 -0.033 0.000 0.774 131 S HN 2.848 nan 8.310 nan 0.000 0.510 132 G N 0.071 108.827 108.800 -0.073 0.000 2.195 132 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.224 132 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.224 132 G C 0.789 175.722 174.900 0.055 0.000 0.990 132 G CA 0.349 45.457 45.100 0.013 0.000 0.639 132 G HN 0.886 nan 8.290 nan 0.000 0.514 133 V N 1.014 120.919 119.914 -0.016 0.000 2.370 133 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 133 V C 2.616 178.643 176.094 -0.112 0.000 1.068 133 V CA 3.011 65.266 62.300 -0.075 0.000 1.061 133 V CB -0.231 31.534 31.823 -0.097 0.000 0.656 133 V HN 0.554 nan 8.190 nan 0.000 0.455 134 L N -0.561 120.617 121.223 -0.075 0.000 2.162 134 L HA 0.092 4.432 4.340 -0.000 0.000 0.205 134 L C 2.751 179.579 176.870 -0.069 0.000 1.086 134 L CA 1.167 55.947 54.840 -0.100 0.000 0.778 134 L CB -0.861 41.148 42.059 -0.082 0.000 0.928 134 L HN 0.374 nan 8.230 nan 0.000 0.446 135 A N 0.669 123.483 122.820 -0.011 0.000 1.902 135 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 135 A C 2.209 179.771 177.584 -0.036 0.000 1.181 135 A CA 1.407 53.425 52.037 -0.032 0.000 0.623 135 A CB -0.598 18.387 19.000 -0.024 0.000 0.818 135 A HN 0.310 nan 8.150 nan 0.000 0.443 136 I N -0.180 120.401 120.570 0.019 0.000 2.179 136 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 136 I C 2.955 179.032 176.117 -0.066 0.000 1.088 136 I CA 1.163 62.462 61.300 -0.001 0.000 1.357 136 I CB -0.283 37.728 38.000 0.018 0.000 1.051 136 I HN 0.345 nan 8.210 nan 0.000 0.409 137 A N 0.579 123.303 122.820 -0.160 0.000 1.902 137 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 137 A C 2.544 180.105 177.584 -0.038 0.000 1.181 137 A CA 1.752 53.634 52.037 -0.259 0.000 0.623 137 A CB -0.887 17.738 19.000 -0.626 0.000 0.818 137 A HN 0.425 nan 8.150 nan 0.000 0.443 138 A N -0.232 122.567 122.820 -0.034 0.000 1.883 138 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 138 A C 1.976 179.576 177.584 0.026 0.000 1.186 138 A CA 1.745 53.790 52.037 0.014 0.000 0.624 138 A CB -0.496 18.495 19.000 -0.016 0.000 0.822 138 A HN 0.507 nan 8.150 nan 0.000 0.444 139 E N -0.036 120.164 120.200 -0.001 0.000 2.077 139 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 139 E C 1.931 178.552 176.600 0.034 0.000 0.989 139 E CA 0.899 57.301 56.400 0.004 0.000 0.800 139 E CB -0.290 29.396 29.700 -0.023 0.000 0.746 139 E HN 0.460 nan 8.360 nan 0.000 0.452 140 K N 0.551 120.984 120.400 0.054 0.000 2.113 140 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 140 K C 2.114 178.783 176.600 0.114 0.000 1.047 140 K CA 0.801 57.148 56.287 0.100 0.000 0.928 140 K CB -0.217 32.385 32.500 0.170 0.000 0.716 140 K HN 0.204 nan 8.250 nan 0.000 0.446 141 L N -0.599 120.699 121.223 0.125 0.000 2.591 141 L HA 0.066 4.406 4.340 -0.000 0.000 0.228 141 L C 1.156 178.064 176.870 0.063 0.000 1.133 141 L CA 0.437 55.341 54.840 0.107 0.000 0.880 141 L CB 0.114 42.259 42.059 0.143 0.000 1.033 141 L HN 0.386 nan 8.230 nan 0.000 0.450 142 G N -0.414 108.418 108.800 0.052 0.000 2.176 142 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 142 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 142 G C 0.577 175.499 174.900 0.037 0.000 0.986 142 G CA -0.266 44.857 45.100 0.038 0.000 0.643 142 G HN 0.489 nan 8.290 nan 0.000 0.522 143 G N -0.205 108.620 108.800 0.041 0.000 2.569 143 G HA2 0.503 4.463 3.960 -0.000 0.000 0.249 143 G HA3 0.503 4.463 3.960 -0.000 0.000 0.249 143 G C -0.044 174.872 174.900 0.027 0.000 1.216 143 G CA -0.268 44.855 45.100 0.039 0.000 0.845 143 G HN 0.421 nan 8.290 nan 0.000 0.568 144 K N 0.897 121.321 120.400 0.039 0.000 2.404 144 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 144 K C -0.159 176.467 176.600 0.043 0.000 1.026 144 K CA -0.279 56.027 56.287 0.032 0.000 0.951 144 K CB 1.755 34.284 32.500 0.048 0.000 1.203 144 K HN 0.521 nan 8.250 nan 0.000 0.446 145 A N 2.962 125.766 122.820 -0.027 0.000 2.325 145 A HA 0.646 4.966 4.320 -0.000 0.000 0.333 145 A C -1.238 176.259 177.584 -0.146 0.000 1.155 145 A CA -0.740 51.252 52.037 -0.074 0.000 0.814 145 A CB 0.744 19.671 19.000 -0.122 0.000 1.206 145 A HN 0.636 nan 8.150 nan 0.000 0.482 146 L N 1.904 123.033 121.223 -0.157 0.000 2.333 146 L HA 0.763 5.103 4.340 -0.000 0.000 0.280 146 L C 0.198 176.914 176.870 -0.256 0.000 1.004 146 L CA 0.049 54.747 54.840 -0.237 0.000 0.820 146 L CB 1.768 43.742 42.059 -0.141 0.000 1.247 146 L HN 0.729 nan 8.230 nan 0.000 0.416 147 G N 4.713 113.374 108.800 -0.231 0.000 2.368 147 G HA2 0.584 4.544 3.960 -0.000 0.000 0.320 147 G HA3 0.584 4.544 3.960 -0.000 0.000 0.320 147 G C -1.098 173.851 174.900 0.082 0.000 1.158 147 G CA -0.304 44.804 45.100 0.013 0.000 0.912 147 G HN 0.871 nan 8.290 nan 0.000 0.456 148 V N -0.044 119.880 119.914 0.017 0.000 2.628 148 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 148 V C -1.184 174.928 176.094 0.030 0.000 1.045 148 V CA -1.141 61.172 62.300 0.023 0.000 0.905 148 V CB 2.249 34.068 31.823 -0.006 0.000 0.997 148 V HN 0.593 nan 8.190 nan 0.000 0.436 149 D N 2.537 122.955 120.400 0.030 0.000 2.934 149 D HA 0.390 5.030 4.640 -0.000 0.000 0.230 149 D C 0.921 177.233 176.300 0.020 0.000 1.204 149 D CA -0.419 53.592 54.000 0.019 0.000 0.873 149 D CB 2.364 43.167 40.800 0.004 0.000 1.645 149 D HN 0.731 nan 8.370 nan 0.000 0.502 150 I N -0.351 120.233 120.570 0.023 0.000 2.700 150 I HA 0.018 4.188 4.170 -0.000 0.000 0.261 150 I C 0.594 176.722 176.117 0.018 0.000 1.219 150 I CA 0.599 61.913 61.300 0.025 0.000 1.463 150 I CB -0.042 37.976 38.000 0.029 0.000 1.092 150 I HN 0.052 nan 8.210 nan 0.000 0.452 151 D N 2.957 123.364 120.400 0.012 0.000 2.359 151 D HA 0.208 4.848 4.640 -0.000 0.000 0.230 151 D C -1.532 174.766 176.300 -0.004 0.000 1.118 151 D CA -2.860 51.143 54.000 0.004 0.000 0.844 151 D CB 1.434 42.233 40.800 -0.001 0.000 1.059 151 D HN 0.038 nan 8.370 nan 0.000 0.493 152 P HA -0.064 nan 4.420 nan 0.000 0.229 152 P C 1.302 178.592 177.300 -0.015 0.000 1.160 152 P CA 0.327 63.424 63.100 -0.004 0.000 0.777 152 P CB 0.234 31.937 31.700 0.006 0.000 0.814 153 M N -0.102 119.489 119.600 -0.015 0.000 2.476 153 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 153 M C 1.903 178.181 176.300 -0.036 0.000 1.079 153 M CA 0.955 56.243 55.300 -0.019 0.000 1.104 153 M CB -1.462 31.132 32.600 -0.010 0.000 1.409 153 M HN -0.057 nan 8.290 nan 0.000 0.467 154 V N -3.423 116.461 119.914 -0.050 0.000 3.406 154 V HA 0.008 4.128 4.120 -0.000 0.000 0.263 154 V C 1.954 177.969 176.094 -0.133 0.000 1.172 154 V CA 0.508 62.760 62.300 -0.080 0.000 1.140 154 V CB -0.883 30.895 31.823 -0.076 0.000 0.784 154 V HN 0.314 nan 8.190 nan 0.000 0.467 155 L N 0.150 121.302 121.223 -0.118 0.000 2.017 155 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 155 L C 0.281 177.045 176.870 -0.177 0.000 1.073 155 L CA 1.762 56.502 54.840 -0.168 0.000 0.745 155 L CB -2.001 40.013 42.059 -0.075 0.000 0.894 155 L HN 0.336 nan 8.230 nan 0.000 0.432 156 P HA -0.226 nan 4.420 nan 0.000 0.216 156 P C 1.466 178.703 177.300 -0.105 0.000 1.153 156 P CA 1.254 64.308 63.100 -0.078 0.000 0.858 156 P CB 0.059 31.735 31.700 -0.040 0.000 0.789 157 Q N -0.039 119.691 119.800 -0.117 0.000 2.123 157 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 157 Q C 2.019 177.905 176.000 -0.191 0.000 0.966 157 Q CA 1.827 57.561 55.803 -0.114 0.000 0.845 157 Q CB -1.263 27.427 28.738 -0.081 0.000 0.907 157 Q HN 0.101 nan 8.270 nan 0.000 0.439 158 A N 0.659 123.276 122.820 -0.339 0.000 1.877 158 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 158 A C 1.962 179.209 177.584 -0.562 0.000 1.186 158 A CA 1.640 53.310 52.037 -0.612 0.000 0.620 158 A CB -0.605 17.709 19.000 -1.142 0.000 0.822 158 A HN 0.433 nan 8.150 nan 0.000 0.443 159 E N -0.002 119.950 120.200 -0.413 0.000 2.077 159 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 159 E C 2.358 178.946 176.600 -0.019 0.000 0.989 159 E CA 1.247 57.602 56.400 -0.075 0.000 0.800 159 E CB -0.605 29.089 29.700 -0.010 0.000 0.746 159 E HN 0.585 nan 8.360 nan 0.000 0.452 160 A N 2.068 124.854 122.820 -0.057 0.000 1.902 160 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 160 A C 1.950 179.522 177.584 -0.021 0.000 1.181 160 A CA 1.520 53.542 52.037 -0.026 0.000 0.623 160 A CB -0.454 18.529 19.000 -0.029 0.000 0.818 160 A HN 0.143 nan 8.150 nan 0.000 0.443 161 N N 0.354 119.026 118.700 -0.046 0.000 2.188 161 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 161 N C 1.860 177.376 175.510 0.010 0.000 1.018 161 N CA 1.419 54.449 53.050 -0.032 0.000 0.858 161 N CB -0.519 37.933 38.487 -0.057 0.000 0.989 161 N HN 0.480 nan 8.380 nan 0.000 0.426 162 A N 1.512 124.369 122.820 0.061 0.000 1.902 162 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 162 A C 2.133 179.758 177.584 0.069 0.000 1.181 162 A CA 1.302 53.410 52.037 0.117 0.000 0.623 162 A CB -0.329 18.833 19.000 0.270 0.000 0.818 162 A HN 0.239 nan 8.150 nan 0.000 0.443 163 K N -0.470 119.963 120.400 0.055 0.000 2.097 163 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 163 K C 2.102 178.717 176.600 0.025 0.000 1.049 163 K CA 1.356 57.666 56.287 0.039 0.000 0.933 163 K CB -0.188 32.331 32.500 0.032 0.000 0.717 163 K HN 0.382 nan 8.250 nan 0.000 0.442 164 R N 0.574 121.083 120.500 0.015 0.000 2.241 164 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 164 R C 1.113 177.416 176.300 0.006 0.000 1.101 164 R CA 0.849 56.951 56.100 0.003 0.000 0.995 164 R CB -0.076 30.214 30.300 -0.016 0.000 0.870 164 R HN 0.272 nan 8.270 nan 0.000 0.463 165 N N -0.906 117.803 118.700 0.014 0.000 2.171 165 N HA 0.046 4.786 4.740 -0.000 0.000 0.212 165 N C 0.424 175.951 175.510 0.028 0.000 1.184 165 N CA 0.688 53.748 53.050 0.018 0.000 0.888 165 N CB 1.727 40.220 38.487 0.010 0.000 1.038 165 N HN 0.261 nan 8.380 nan 0.000 0.517 166 G N 1.687 110.504 108.800 0.029 0.000 2.221 166 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 166 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 166 G C 0.127 175.044 174.900 0.028 0.000 1.041 166 G CA 0.882 45.999 45.100 0.029 0.000 0.807 166 G HN 0.312 nan 8.290 nan 0.000 0.502 167 V N -4.169 115.763 119.914 0.030 0.000 2.960 167 V HA 0.934 5.054 4.120 -0.000 0.000 0.315 167 V C 0.097 176.204 176.094 0.021 0.000 1.087 167 V CA -1.714 60.599 62.300 0.021 0.000 0.982 167 V CB 2.032 33.864 31.823 0.015 0.000 1.039 167 V HN 0.226 nan 8.190 nan 0.000 0.437 168 R N 2.061 122.555 120.500 -0.009 0.000 2.585 168 R HA 0.438 4.778 4.340 -0.000 0.000 0.278 168 R C -2.806 173.422 176.300 -0.120 0.000 1.663 168 R CA -1.309 54.774 56.100 -0.030 0.000 1.592 168 R CB 1.313 31.607 30.300 -0.010 0.000 1.200 168 R HN 0.619 nan 8.270 nan 0.000 0.611 169 P HA 0.094 nan 4.420 nan 0.000 0.272 169 P C -0.483 176.479 177.300 -0.563 0.000 1.240 169 P CA -0.571 62.252 63.100 -0.462 0.000 0.791 169 P CB 0.780 32.014 31.700 -0.776 0.000 0.978 170 R N 1.128 121.337 120.500 -0.485 0.000 2.308 170 R HA 0.415 4.755 4.340 -0.000 0.000 0.305 170 R C -1.059 174.906 176.300 -0.559 0.000 1.053 170 R CA -0.199 55.664 56.100 -0.396 0.000 0.957 170 R CB -0.062 30.061 30.300 -0.295 0.000 1.022 170 R HN 0.345 nan 8.270 nan 0.000 0.461 171 F N 4.880 124.766 119.950 -0.106 0.000 2.482 171 F HA 0.454 4.981 4.527 -0.000 0.000 0.331 171 F C -0.612 175.124 175.800 -0.106 0.000 1.115 171 F CA -1.081 56.859 58.000 -0.100 0.000 0.955 171 F CB 1.676 40.638 39.000 -0.063 0.000 1.136 171 F HN 0.228 nan 8.300 nan 0.000 0.452 172 L N 2.403 123.678 121.223 0.088 0.000 2.445 172 L HA 0.323 4.663 4.340 -0.000 0.000 0.262 172 L C -0.387 176.504 176.870 0.035 0.000 0.974 172 L CA -1.042 53.808 54.840 0.015 0.000 0.822 172 L CB 2.131 44.139 42.059 -0.085 0.000 1.339 172 L HN 0.582 nan 8.230 nan 0.000 0.409 173 E N 1.680 121.901 120.200 0.036 0.000 2.360 173 E HA 0.516 4.865 4.350 -0.000 0.000 0.269 173 E C 0.077 176.701 176.600 0.041 0.000 1.022 173 E CA 0.662 57.082 56.400 0.034 0.000 0.887 173 E CB 0.663 30.382 29.700 0.031 0.000 0.990 173 E HN 0.791 nan 8.360 nan 0.000 0.426 174 G N 2.117 110.940 108.800 0.038 0.000 2.278 174 G HA2 0.043 4.003 3.960 -0.000 0.000 0.265 174 G HA3 0.043 4.003 3.960 -0.000 0.000 0.265 174 G C -0.731 174.195 174.900 0.043 0.000 1.329 174 G CA -0.106 45.022 45.100 0.046 0.000 1.017 174 G HN 0.679 nan 8.290 nan 0.000 0.472 175 S N -2.527 113.205 115.700 0.054 0.000 3.952 175 S HA 0.598 5.068 4.470 -0.000 0.000 0.293 175 S C 0.990 175.635 174.600 0.075 0.000 1.090 175 S CA 0.417 58.649 58.200 0.053 0.000 1.264 175 S CB 0.433 63.662 63.200 0.048 0.000 1.393 175 S HN 0.973 nan 8.310 nan 0.000 0.757 176 L N 3.016 124.292 121.223 0.088 0.000 2.127 176 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 176 L C 2.608 179.557 176.870 0.131 0.000 1.089 176 L CA 2.164 57.075 54.840 0.120 0.000 0.757 176 L CB -1.396 40.743 42.059 0.134 0.000 0.899 176 L HN 0.804 nan 8.230 nan 0.000 0.434 177 E N -0.220 120.043 120.200 0.105 0.000 2.072 177 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 177 E C 2.035 178.715 176.600 0.133 0.000 0.982 177 E CA 1.418 57.881 56.400 0.104 0.000 0.803 177 E CB -0.632 29.113 29.700 0.075 0.000 0.755 177 E HN 0.299 nan 8.360 nan 0.000 0.453 178 A N 1.676 124.579 122.820 0.138 0.000 1.972 178 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 178 A C 2.445 180.206 177.584 0.296 0.000 1.169 178 A CA 2.119 54.266 52.037 0.183 0.000 0.635 178 A CB -0.629 18.450 19.000 0.132 0.000 0.810 178 A HN 0.429 nan 8.150 nan 0.000 0.446 179 A N -0.954 122.025 122.820 0.265 0.000 2.067 179 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 179 A C 1.989 179.873 177.584 0.500 0.000 1.156 179 A CA 1.144 53.412 52.037 0.386 0.000 0.683 179 A CB -0.456 18.684 19.000 0.233 0.000 0.808 179 A HN 0.452 nan 8.150 nan 0.000 0.455 180 L N 0.299 121.711 121.223 0.315 0.000 2.043 180 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 180 L C -0.703 176.225 176.870 0.098 0.000 1.075 180 L CA 2.114 57.077 54.840 0.205 0.000 0.752 180 L CB -0.811 41.324 42.059 0.127 0.000 0.891 180 L HN 0.235 nan 8.230 nan 0.000 0.432 181 P HA -0.088 nan 4.420 nan 0.000 0.226 181 P C 0.888 177.959 177.300 -0.382 0.000 1.153 181 P CA 1.277 64.243 63.100 -0.223 0.000 0.777 181 P CB -0.009 31.467 31.700 -0.374 0.000 0.794 182 F N -1.412 118.547 119.950 0.015 0.000 2.746 182 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 182 F C 1.843 177.435 175.800 -0.347 0.000 1.113 182 F CA -0.056 57.926 58.000 -0.029 0.000 1.367 182 F CB -0.414 38.676 39.000 0.151 0.000 1.111 182 F HN -0.138 nan 8.300 nan 0.000 0.590 183 G N 0.264 108.875 108.800 -0.315 0.000 2.606 183 G HA2 0.438 4.398 3.960 -0.000 0.000 0.262 183 G HA3 0.438 4.398 3.960 -0.000 0.000 0.262 183 G C -2.310 172.363 174.900 -0.379 0.000 1.394 183 G CA -1.019 43.584 45.100 -0.828 0.000 1.044 183 G HN -0.177 nan 8.290 nan 0.000 0.553 184 P HA 0.359 nan 4.420 nan 0.000 0.274 184 P C -1.219 175.829 177.300 -0.419 0.000 1.246 184 P CA -0.170 62.791 63.100 -0.231 0.000 0.795 184 P CB 0.817 32.481 31.700 -0.060 0.000 1.006 185 F N -0.567 119.414 119.950 0.052 0.000 2.497 185 F HA 0.254 4.781 4.527 -0.000 0.000 0.331 185 F C 1.754 177.577 175.800 0.039 0.000 1.060 185 F CA -0.246 57.780 58.000 0.042 0.000 0.989 185 F CB 0.728 39.749 39.000 0.036 0.000 1.245 185 F HN 0.225 nan 8.300 nan 0.000 0.486 186 D N 0.469 121.000 120.400 0.219 0.000 2.240 186 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 186 D C -0.159 176.222 176.300 0.134 0.000 0.963 186 D CA 1.156 55.238 54.000 0.137 0.000 0.863 186 D CB 0.723 41.586 40.800 0.104 0.000 0.973 186 D HN 0.191 nan 8.370 nan 0.000 0.501 187 L N 0.948 122.261 121.223 0.149 0.000 2.464 187 L HA 0.340 4.680 4.340 -0.000 0.000 0.266 187 L C -1.792 175.084 176.870 0.010 0.000 0.965 187 L CA -0.820 54.062 54.840 0.069 0.000 0.833 187 L CB 2.481 44.569 42.059 0.049 0.000 1.296 187 L HN -0.205 nan 8.230 nan 0.000 0.405 188 L N 5.604 126.791 121.223 -0.060 0.000 2.322 188 L HA 0.805 5.145 4.340 -0.000 0.000 0.281 188 L C -1.576 175.181 176.870 -0.188 0.000 1.014 188 L CA -0.291 54.447 54.840 -0.171 0.000 0.815 188 L CB 1.898 43.818 42.059 -0.231 0.000 1.247 188 L HN 0.409 nan 8.230 nan 0.000 0.421 189 V N 5.106 124.910 119.914 -0.184 0.000 2.588 189 V HA 0.944 5.064 4.120 -0.000 0.000 0.304 189 V C -0.795 175.218 176.094 -0.135 0.000 1.042 189 V CA 0.229 62.443 62.300 -0.145 0.000 0.877 189 V CB 1.587 33.353 31.823 -0.095 0.000 0.996 189 V HN 1.144 nan 8.190 nan 0.000 0.425 190 A N 4.972 127.735 122.820 -0.095 0.000 2.530 190 A HA 0.574 4.894 4.320 -0.000 0.000 0.279 190 A C -0.864 176.790 177.584 0.116 0.000 1.109 190 A CA -0.532 51.507 52.037 0.002 0.000 0.763 190 A CB 0.963 19.977 19.000 0.023 0.000 1.257 190 A HN 0.754 nan 8.150 nan 0.000 0.424 191 N N 3.575 122.310 118.700 0.058 0.000 2.949 191 N HA 0.508 5.248 4.740 -0.000 0.000 0.243 191 N C -0.162 175.390 175.510 0.070 0.000 1.113 191 N CA -0.123 52.965 53.050 0.064 0.000 0.980 191 N CB -0.198 38.276 38.487 -0.023 0.000 1.256 191 N HN 0.635 nan 8.380 nan 0.000 0.508 192 L N 1.545 122.814 121.223 0.077 0.000 2.692 192 L HA 0.590 4.929 4.340 -0.000 0.000 0.213 192 L C -0.469 176.487 176.870 0.143 0.000 1.546 192 L CA -0.659 54.162 54.840 -0.031 0.000 2.855 192 L CB -0.055 41.767 42.059 -0.395 0.000 2.652 192 L HN 0.334 nan 8.230 nan 0.000 0.901 193 Y N -3.635 116.566 120.300 -0.165 0.000 2.689 193 Y HA 0.658 5.207 4.550 -0.000 0.000 0.333 193 Y C 0.466 176.385 175.900 0.030 0.000 1.208 193 Y CA -0.719 57.398 58.100 0.029 0.000 1.055 193 Y CB 0.918 39.412 38.460 0.056 0.000 1.304 193 Y HN 0.215 nan 8.280 nan 0.000 0.455 194 A N 0.661 123.639 122.820 0.264 0.000 1.883 194 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 194 A C 1.589 179.213 177.584 0.065 0.000 1.186 194 A CA 2.363 54.520 52.037 0.200 0.000 0.624 194 A CB -0.800 18.311 19.000 0.185 0.000 0.822 194 A HN 0.908 nan 8.150 nan 0.000 0.444 195 E N -0.651 119.599 120.200 0.083 0.000 2.077 195 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 195 E C 1.891 178.389 176.600 -0.169 0.000 0.989 195 E CA 1.075 57.491 56.400 0.027 0.000 0.800 195 E CB -0.362 29.451 29.700 0.189 0.000 0.746 195 E HN 0.476 nan 8.360 nan 0.000 0.452 196 L N 0.529 121.414 121.223 -0.564 0.000 2.046 196 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 196 L C 1.979 178.622 176.870 -0.378 0.000 1.077 196 L CA 1.889 56.374 54.840 -0.592 0.000 0.747 196 L CB -0.577 40.855 42.059 -1.046 0.000 0.896 196 L HN 0.255 nan 8.230 nan 0.000 0.432 197 H N -0.411 118.517 119.070 -0.236 0.000 2.352 197 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 197 H C 2.138 177.328 175.328 -0.231 0.000 1.097 197 H CA 1.505 57.482 56.048 -0.117 0.000 1.311 197 H CB -0.588 29.179 29.762 0.009 0.000 1.377 197 H HN 0.493 nan 8.280 nan 0.000 0.504 198 A N 1.119 123.916 122.820 -0.038 0.000 1.877 198 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 198 A C 2.695 180.200 177.584 -0.130 0.000 1.186 198 A CA 1.844 53.836 52.037 -0.075 0.000 0.620 198 A CB -0.818 18.164 19.000 -0.029 0.000 0.822 198 A HN 0.439 nan 8.150 nan 0.000 0.443 199 A N -1.451 121.285 122.820 -0.141 0.000 2.015 199 A HA 0.128 4.448 4.320 -0.000 0.000 0.219 199 A C 1.844 179.308 177.584 -0.200 0.000 1.163 199 A CA 1.464 53.419 52.037 -0.136 0.000 0.646 199 A CB -0.272 18.665 19.000 -0.105 0.000 0.806 199 A HN 0.386 nan 8.150 nan 0.000 0.448 200 L N -1.342 119.677 121.223 -0.339 0.000 2.513 200 L HA 0.271 4.611 4.340 -0.000 0.000 0.222 200 L C 2.668 179.084 176.870 -0.756 0.000 1.096 200 L CA 0.921 55.450 54.840 -0.518 0.000 0.857 200 L CB -0.882 40.802 42.059 -0.624 0.000 1.026 200 L HN 0.353 nan 8.230 nan 0.000 0.469 201 A N 1.088 123.506 122.820 -0.669 0.000 1.929 201 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 201 A C -0.132 177.403 177.584 -0.082 0.000 1.211 201 A CA 2.423 54.200 52.037 -0.433 0.000 0.657 201 A CB -1.994 16.874 19.000 -0.220 0.000 0.827 201 A HN 0.336 nan 8.150 nan 0.000 0.462 202 P HA -0.117 nan 4.420 nan 0.000 0.218 202 P C 1.354 178.692 177.300 0.063 0.000 1.149 202 P CA 1.313 64.435 63.100 0.037 0.000 0.817 202 P CB -0.114 31.582 31.700 -0.006 0.000 0.785 203 R N -1.972 118.529 120.500 0.002 0.000 2.200 203 R HA 0.018 4.357 4.340 -0.000 0.000 0.208 203 R C 2.394 178.827 176.300 0.220 0.000 1.033 203 R CA 0.643 56.785 56.100 0.069 0.000 1.000 203 R CB -0.582 29.731 30.300 0.021 0.000 0.906 203 R HN 0.339 nan 8.270 nan 0.000 0.462 204 Y N 0.527 120.902 120.300 0.124 0.000 2.165 204 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 204 Y C 2.726 178.832 175.900 0.343 0.000 1.155 204 Y CA 0.725 58.924 58.100 0.165 0.000 1.164 204 Y CB -0.121 38.353 38.460 0.023 0.000 0.978 204 Y HN 0.072 nan 8.280 nan 0.000 0.513 205 R N 0.742 121.593 120.500 0.584 0.000 2.083 205 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 205 R C 1.802 178.200 176.300 0.164 0.000 1.137 205 R CA 1.765 58.042 56.100 0.295 0.000 0.951 205 R CB -0.055 30.249 30.300 0.007 0.000 0.851 205 R HN 0.216 nan 8.270 nan 0.000 0.434 206 E N 0.061 120.351 120.200 0.151 0.000 2.347 206 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 206 E C 1.512 178.200 176.600 0.146 0.000 1.008 206 E CA 0.912 57.378 56.400 0.110 0.000 0.852 206 E CB -0.018 29.731 29.700 0.082 0.000 0.783 206 E HN 0.449 nan 8.360 nan 0.000 0.505 207 A N 0.402 123.351 122.820 0.216 0.000 2.119 207 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 207 A C 1.115 178.864 177.584 0.274 0.000 1.153 207 A CA 0.364 52.563 52.037 0.269 0.000 0.692 207 A CB -0.035 19.143 19.000 0.296 0.000 0.799 207 A HN 0.110 nan 8.150 nan 0.000 0.458 208 L N 0.477 121.826 121.223 0.210 0.000 2.334 208 L HA 0.430 4.770 4.340 -0.000 0.000 0.276 208 L C 0.224 177.151 176.870 0.094 0.000 1.014 208 L CA -1.275 53.672 54.840 0.179 0.000 0.815 208 L CB 1.935 44.117 42.059 0.205 0.000 1.268 208 L HN 0.176 nan 8.230 nan 0.000 0.428 209 V N 0.538 120.493 119.914 0.069 0.000 3.178 209 V HA 0.166 4.286 4.120 -0.000 0.000 0.306 209 V C -2.259 173.852 176.094 0.028 0.000 1.107 209 V CA -1.387 60.932 62.300 0.031 0.000 1.195 209 V CB -0.589 31.246 31.823 0.021 0.000 0.993 209 V HN 0.567 nan 8.190 nan 0.000 0.493 210 P HA 0.294 nan 4.420 nan 0.000 0.265 210 P C 0.967 178.275 177.300 0.015 0.000 1.193 210 P CA 1.723 64.821 63.100 -0.003 0.000 0.765 210 P CB 0.656 32.349 31.700 -0.010 0.000 0.823 211 G N 1.663 110.474 108.800 0.018 0.000 2.179 211 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.260 211 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.260 211 G C 0.658 175.597 174.900 0.065 0.000 0.977 211 G CA -0.144 44.980 45.100 0.039 0.000 0.641 211 G HN 0.892 nan 8.290 nan 0.000 0.533 212 G N -0.513 108.334 108.800 0.077 0.000 2.636 212 G HA2 0.541 4.501 3.960 -0.000 0.000 0.246 212 G HA3 0.541 4.501 3.960 -0.000 0.000 0.246 212 G C 0.041 175.023 174.900 0.137 0.000 1.216 212 G CA -0.186 44.979 45.100 0.108 0.000 0.854 212 G HN 0.563 nan 8.290 nan 0.000 0.572 213 R N -0.621 119.943 120.500 0.107 0.000 2.670 213 R HA 0.633 4.973 4.340 -0.000 0.000 0.289 213 R C -0.422 175.885 176.300 0.012 0.000 0.965 213 R CA -0.440 55.695 56.100 0.059 0.000 0.899 213 R CB 2.278 32.554 30.300 -0.039 0.000 1.173 213 R HN 0.688 nan 8.270 nan 0.000 0.456 214 A N 3.547 126.352 122.820 -0.025 0.000 2.330 214 A HA 0.614 4.934 4.320 -0.000 0.000 0.313 214 A C -1.056 176.424 177.584 -0.174 0.000 1.124 214 A CA -0.668 51.281 52.037 -0.146 0.000 0.774 214 A CB 0.720 19.559 19.000 -0.269 0.000 1.198 214 A HN 0.595 nan 8.150 nan 0.000 0.465 215 L N 3.450 124.550 121.223 -0.205 0.000 2.345 215 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 215 L C -1.340 175.421 176.870 -0.180 0.000 0.999 215 L CA -0.618 54.114 54.840 -0.179 0.000 0.849 215 L CB 1.250 43.221 42.059 -0.147 0.000 1.220 215 L HN 0.456 nan 8.230 nan 0.000 0.422 216 L N 2.860 123.966 121.223 -0.194 0.000 2.305 216 L HA 0.717 5.057 4.340 -0.000 0.000 0.284 216 L C 0.210 176.972 176.870 -0.180 0.000 1.013 216 L CA 0.299 54.935 54.840 -0.340 0.000 0.819 216 L CB 1.717 43.437 42.059 -0.565 0.000 1.227 216 L HN 0.540 nan 8.230 nan 0.000 0.417 217 T N 0.806 115.352 114.554 -0.013 0.000 2.618 217 T HA 0.604 4.954 4.350 -0.000 0.000 0.286 217 T C 0.555 175.411 174.700 0.260 0.000 1.027 217 T CA 0.137 62.302 62.100 0.107 0.000 1.063 217 T CB 1.228 70.121 68.868 0.042 0.000 1.440 217 T HN 0.894 nan 8.240 nan 0.000 0.505 218 G N 0.753 109.667 108.800 0.190 0.000 2.155 218 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 218 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 218 G C 0.099 175.284 174.900 0.475 0.000 0.983 218 G CA 0.469 45.704 45.100 0.226 0.000 0.676 218 G HN 0.784 nan 8.290 nan 0.000 0.528 219 I N 1.213 122.058 120.570 0.458 0.000 2.304 219 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 219 I C 0.546 176.863 176.117 0.334 0.000 1.018 219 I CA -1.211 60.314 61.300 0.375 0.000 1.260 219 I CB 1.015 39.165 38.000 0.249 0.000 1.390 219 I HN -0.133 nan 8.210 nan 0.000 0.475 220 L N 7.829 129.158 121.223 0.176 0.000 2.525 220 L HA -0.025 4.315 4.340 -0.000 0.000 0.278 220 L C 1.742 178.579 176.870 -0.056 0.000 1.218 220 L CA 0.408 55.165 54.840 -0.138 0.000 0.878 220 L CB 0.413 42.356 42.059 -0.192 0.000 1.127 220 L HN 0.631 nan 8.230 nan 0.000 0.492 221 K N 1.068 121.403 120.400 -0.108 0.000 2.211 221 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 221 K C 0.523 177.102 176.600 -0.035 0.000 1.047 221 K CA 1.466 57.727 56.287 -0.045 0.000 0.935 221 K CB 0.014 32.478 32.500 -0.060 0.000 0.728 221 K HN 0.485 nan 8.250 nan 0.000 0.452 222 D N 0.621 120.985 120.400 -0.061 0.000 2.317 222 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 222 D C 1.353 177.647 176.300 -0.010 0.000 0.966 222 D CA 0.624 54.601 54.000 -0.039 0.000 0.876 222 D CB 0.197 40.963 40.800 -0.058 0.000 0.927 222 D HN 0.146 nan 8.370 nan 0.000 0.519 223 R N 0.048 120.551 120.500 0.006 0.000 2.432 223 R HA 0.346 4.685 4.340 -0.000 0.000 0.260 223 R C 1.483 177.816 176.300 0.055 0.000 0.935 223 R CA -0.047 56.074 56.100 0.036 0.000 1.080 223 R CB 0.160 30.494 30.300 0.057 0.000 1.155 223 R HN 0.011 nan 8.270 nan 0.000 0.531 224 A N 2.294 125.144 122.820 0.050 0.000 1.940 224 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 224 A C -0.612 177.009 177.584 0.061 0.000 1.176 224 A CA 1.132 53.207 52.037 0.064 0.000 0.631 224 A CB -1.038 17.995 19.000 0.056 0.000 0.814 224 A HN 0.124 nan 8.150 nan 0.000 0.446 225 P HA -0.160 nan 4.420 nan 0.000 0.217 225 P C 1.585 178.908 177.300 0.038 0.000 1.148 225 P CA 0.841 63.966 63.100 0.042 0.000 0.828 225 P CB -0.080 31.638 31.700 0.030 0.000 0.783 226 L N -0.554 120.691 121.223 0.037 0.000 1.989 226 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 226 L C 2.180 179.064 176.870 0.023 0.000 1.071 226 L CA 1.965 56.823 54.840 0.031 0.000 0.749 226 L CB -1.076 41.006 42.059 0.039 0.000 0.890 226 L HN -0.174 nan 8.230 nan 0.000 0.431 227 V N -0.421 119.516 119.914 0.038 0.000 2.307 227 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 227 V C 2.632 178.718 176.094 -0.012 0.000 1.045 227 V CA 1.944 64.253 62.300 0.014 0.000 1.024 227 V CB -0.773 31.079 31.823 0.048 0.000 0.651 227 V HN 0.429 nan 8.190 nan 0.000 0.449 228 R N 0.043 120.582 120.500 0.065 0.000 2.096 228 R HA -0.260 4.080 4.340 -0.000 0.000 0.240 228 R C 2.399 178.728 176.300 0.048 0.000 1.139 228 R CA 2.165 58.331 56.100 0.111 0.000 0.952 228 R CB -0.435 29.936 30.300 0.119 0.000 0.854 228 R HN 0.637 nan 8.270 nan 0.000 0.436 229 E N 0.388 120.606 120.200 0.030 0.000 2.023 229 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 229 E C 2.029 178.626 176.600 -0.006 0.000 1.003 229 E CA 1.430 57.841 56.400 0.018 0.000 0.809 229 E CB -0.089 29.620 29.700 0.016 0.000 0.755 229 E HN 0.392 nan 8.360 nan 0.000 0.449 230 A N 0.631 123.432 122.820 -0.032 0.000 1.902 230 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 230 A C 2.150 179.689 177.584 -0.076 0.000 1.181 230 A CA 1.654 53.659 52.037 -0.054 0.000 0.623 230 A CB -0.389 18.567 19.000 -0.074 0.000 0.818 230 A HN 0.283 nan 8.150 nan 0.000 0.443 231 M N -0.538 118.957 119.600 -0.174 0.000 2.200 231 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 231 M C 2.491 178.783 176.300 -0.014 0.000 1.066 231 M CA 1.390 56.514 55.300 -0.293 0.000 1.127 231 M CB -1.524 30.453 32.600 -1.038 0.000 1.379 231 M HN 0.486 nan 8.290 nan 0.000 0.420 232 A N 0.343 123.174 122.820 0.018 0.000 1.877 232 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 232 A C 2.410 180.038 177.584 0.073 0.000 1.186 232 A CA 1.960 54.051 52.037 0.090 0.000 0.620 232 A CB -1.501 17.549 19.000 0.083 0.000 0.822 232 A HN 0.495 nan 8.150 nan 0.000 0.443 233 G N -0.710 108.117 108.800 0.045 0.000 2.462 233 G HA2 0.035 3.995 3.960 -0.000 0.000 0.220 233 G HA3 0.035 3.995 3.960 -0.000 0.000 0.220 233 G C 1.442 176.367 174.900 0.042 0.000 1.121 233 G CA 1.225 46.345 45.100 0.033 0.000 0.758 233 G HN 0.878 nan 8.290 nan 0.000 0.559 234 A N -0.460 122.411 122.820 0.084 0.000 2.238 234 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 234 A C 1.887 179.486 177.584 0.026 0.000 1.177 234 A CA 1.236 53.339 52.037 0.108 0.000 0.804 234 A CB -0.346 18.804 19.000 0.251 0.000 0.823 234 A HN 1.590 nan 8.150 nan 0.000 0.482 235 G N -1.780 107.037 108.800 0.028 0.000 2.142 235 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.225 235 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.225 235 G C -0.155 174.664 174.900 -0.134 0.000 1.015 235 G CA -0.071 44.991 45.100 -0.062 0.000 0.716 235 G HN 0.281 nan 8.290 nan 0.000 0.508 236 F N 0.555 120.519 119.950 0.022 0.000 2.379 236 F HA 0.631 5.158 4.527 -0.000 0.000 0.332 236 F C 1.343 177.236 175.800 0.155 0.000 1.096 236 F CA -0.561 57.486 58.000 0.078 0.000 1.105 236 F CB 0.959 39.968 39.000 0.015 0.000 1.189 236 F HN -0.031 nan 8.300 nan 0.000 0.515 237 R N 3.186 123.901 120.500 0.358 0.000 2.312 237 R HA 0.364 4.704 4.340 -0.000 0.000 0.311 237 R C -2.633 173.839 176.300 0.286 0.000 1.004 237 R CA -1.807 54.444 56.100 0.252 0.000 0.902 237 R CB 0.642 31.028 30.300 0.144 0.000 1.073 237 R HN 0.240 nan 8.270 nan 0.000 0.457 238 P HA 0.138 nan 4.420 nan 0.000 0.279 238 P C -0.180 177.058 177.300 -0.102 0.000 1.239 238 P CA -0.236 62.801 63.100 -0.106 0.000 0.789 238 P CB 0.999 32.663 31.700 -0.059 0.000 0.933 239 L N 0.397 121.502 121.223 -0.197 0.000 2.614 239 L HA 0.331 4.671 4.340 -0.000 0.000 0.185 239 L C 0.934 177.768 176.870 -0.061 0.000 1.098 239 L CA 0.382 55.179 54.840 -0.071 0.000 0.852 239 L CB 0.026 42.072 42.059 -0.021 0.000 1.213 239 L HN 0.434 nan 8.230 nan 0.000 0.491 240 E N 0.593 120.731 120.200 -0.104 0.000 2.401 240 E HA 0.320 4.670 4.350 -0.000 0.000 0.280 240 E C -1.736 174.806 176.600 -0.097 0.000 1.039 240 E CA -0.589 55.774 56.400 -0.062 0.000 0.814 240 E CB 2.060 31.762 29.700 0.004 0.000 1.275 240 E HN 0.137 nan 8.360 nan 0.000 0.448 241 E N 0.428 120.591 120.200 -0.062 0.000 2.277 241 E HA 0.786 5.136 4.350 -0.000 0.000 0.266 241 E C -1.027 175.566 176.600 -0.011 0.000 0.901 241 E CA -1.314 55.056 56.400 -0.049 0.000 0.782 241 E CB 2.227 31.901 29.700 -0.043 0.000 1.228 241 E HN 0.643 nan 8.360 nan 0.000 0.424 242 A N 0.955 123.778 122.820 0.005 0.000 2.454 242 A HA 0.860 5.180 4.320 -0.000 0.000 0.302 242 A C -1.409 176.198 177.584 0.039 0.000 1.079 242 A CA -0.505 51.545 52.037 0.022 0.000 0.731 242 A CB 1.851 20.867 19.000 0.027 0.000 1.299 242 A HN 0.616 nan 8.150 nan 0.000 0.413 243 A N 0.430 123.277 122.820 0.046 0.000 2.435 243 A HA 0.846 5.165 4.320 -0.000 0.000 0.304 243 A C -0.869 176.761 177.584 0.078 0.000 1.064 243 A CA -0.391 51.686 52.037 0.067 0.000 0.727 243 A CB 1.630 20.658 19.000 0.047 0.000 1.284 243 A HN 1.055 nan 8.150 nan 0.000 0.415 244 E N 0.908 121.180 120.200 0.120 0.000 2.542 244 E HA 0.481 4.831 4.350 -0.000 0.000 0.298 244 E C 0.517 177.229 176.600 0.187 0.000 0.980 244 E CA 0.803 57.280 56.400 0.128 0.000 0.792 244 E CB 0.439 30.209 29.700 0.116 0.000 1.463 244 E HN 2.177 nan 8.360 nan 0.000 0.389 245 G N 3.892 112.762 108.800 0.117 0.000 2.574 245 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.301 245 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.301 245 G C 0.650 175.554 174.900 0.006 0.000 1.166 245 G CA 0.324 45.478 45.100 0.090 0.000 0.971 245 G HN 0.507 nan 8.290 nan 0.000 0.542 246 E N 0.877 121.009 120.200 -0.114 0.000 2.489 246 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 246 E C 0.069 176.307 176.600 -0.604 0.000 1.057 246 E CA 0.426 56.562 56.400 -0.439 0.000 0.866 246 E CB 0.076 29.376 29.700 -0.668 0.000 0.916 246 E HN 0.439 nan 8.360 nan 0.000 0.500 247 W N 0.300 121.614 121.300 0.024 0.000 2.761 247 W HA 0.430 5.090 4.660 -0.000 0.000 0.340 247 W C -0.061 176.472 176.519 0.023 0.000 1.072 247 W CA -1.054 56.309 57.345 0.030 0.000 1.215 247 W CB 1.166 30.644 29.460 0.029 0.000 1.420 247 W HN -0.318 nan 8.180 nan 0.000 0.519 248 V N 0.947 121.017 119.914 0.260 0.000 2.960 248 V HA 0.788 4.908 4.120 -0.000 0.000 0.315 248 V C -1.401 174.771 176.094 0.131 0.000 1.087 248 V CA -1.496 60.894 62.300 0.149 0.000 0.982 248 V CB 1.737 33.613 31.823 0.088 0.000 1.039 248 V HN 0.612 nan 8.190 nan 0.000 0.437 249 L N 2.995 124.260 121.223 0.070 0.000 2.341 249 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 249 L C -1.229 175.634 176.870 -0.013 0.000 1.005 249 L CA -0.537 54.319 54.840 0.026 0.000 0.818 249 L CB 1.474 43.542 42.059 0.014 0.000 1.259 249 L HN 0.765 nan 8.230 nan 0.000 0.418 250 L N 5.311 126.512 121.223 -0.038 0.000 2.341 250 L HA 0.843 5.183 4.340 -0.000 0.000 0.278 250 L C -0.299 176.456 176.870 -0.191 0.000 1.005 250 L CA -0.658 54.122 54.840 -0.101 0.000 0.818 250 L CB 1.746 43.842 42.059 0.060 0.000 1.259 250 L HN 0.712 nan 8.230 nan 0.000 0.418 251 A N 3.021 125.588 122.820 -0.421 0.000 2.342 251 A HA 0.863 5.183 4.320 -0.000 0.000 0.323 251 A C -1.566 175.635 177.584 -0.638 0.000 1.125 251 A CA -0.329 51.477 52.037 -0.385 0.000 0.785 251 A CB 0.902 19.739 19.000 -0.272 0.000 1.221 251 A HN 0.605 nan 8.150 nan 0.000 0.463 252 Y N -0.009 120.217 120.300 -0.124 0.000 2.562 252 Y HA 0.632 5.182 4.550 -0.000 0.000 0.345 252 Y C 0.639 176.608 175.900 0.115 0.000 1.045 252 Y CA -0.388 57.714 58.100 0.003 0.000 1.028 252 Y CB 2.702 41.105 38.460 -0.096 0.000 1.297 252 Y HN 0.921 nan 8.280 nan 0.000 0.463 253 G N 1.024 110.060 108.800 0.394 0.000 2.482 253 G HA2 0.721 4.681 3.960 -0.000 0.000 0.317 253 G HA3 0.721 4.681 3.960 -0.000 0.000 0.317 253 G C -1.372 173.707 174.900 0.299 0.000 1.241 253 G CA -1.016 44.260 45.100 0.293 0.000 0.967 253 G HN 0.662 nan 8.290 nan 0.000 0.482 254 R N 0.000 120.573 120.500 0.122 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 254 R CA 0.000 56.012 56.100 -0.146 0.000 0.921 254 R CB 0.000 29.996 30.300 -0.507 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535