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 3pg9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVVLKPGST EEDIRKVVKL AESYNLKCHI SKGQERTVIG IIGDDRYVVA DATA SEQUENCE DKFESLDCVE SVVRVLKPYK LVSREFHPED TVIDLGDVKI GNGYFTIIAG DATA SEQUENCE PCSVEGREML METAHFLSEL GVKVLRGGAY KPRTSPYSFQ GLGEKGLEYL DATA SEQUENCE REAADKYGMY VVTEALGEDD LPKVAEYADI IQIGARNAQN FRLLSKAGSY DATA SEQUENCE NKPVLLKRGF MNTIEEFLLS AEYIANSGNT KIILCERGIR TFEKATRNTL DATA SEQUENCE DISAVPIIRK ESHLPILVDP SHSGGRRDLV IPLSRAAIAV GAHGIIVEVH DATA SEQUENCE PEPEKALSDG KQSLDFELFK ELVQEMKKLA DALGVKVN 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 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.174 55.300 -0.210 0.000 0.988 1 M CB 0.000 32.404 32.600 -0.327 0.000 1.302 2 I N 4.261 124.738 120.570 -0.156 0.000 2.406 2 I HA 0.530 4.697 4.170 -0.004 0.000 0.290 2 I C -0.824 175.230 176.117 -0.105 0.000 0.999 2 I CA -0.745 60.491 61.300 -0.108 0.000 1.124 2 I CB 1.783 39.745 38.000 -0.064 0.000 1.289 2 I HN 0.441 nan 8.210 nan 0.000 0.441 3 V N 7.225 127.093 119.914 -0.076 0.000 2.357 3 V HA 0.374 4.491 4.120 -0.004 0.000 0.284 3 V C 0.080 176.180 176.094 0.010 0.000 1.018 3 V CA -0.723 61.561 62.300 -0.027 0.000 0.841 3 V CB 2.052 33.885 31.823 0.017 0.000 0.991 3 V HN 0.408 nan 8.190 nan 0.000 0.437 4 V N 6.696 126.619 119.914 0.015 0.000 2.439 4 V HA 0.422 4.539 4.120 -0.004 0.000 0.282 4 V C 0.141 176.254 176.094 0.032 0.000 1.039 4 V CA -0.459 61.853 62.300 0.020 0.000 0.913 4 V CB 1.497 33.328 31.823 0.014 0.000 0.983 4 V HN 0.603 nan 8.190 nan 0.000 0.460 5 L N 4.376 125.618 121.223 0.032 0.000 2.357 5 L HA 0.470 4.808 4.340 -0.004 0.000 0.273 5 L C 0.559 177.445 176.870 0.027 0.000 1.080 5 L CA -0.741 54.119 54.840 0.034 0.000 0.803 5 L CB 1.065 43.145 42.059 0.035 0.000 1.174 5 L HN 0.574 nan 8.230 nan 0.000 0.443 6 K N 2.905 123.321 120.400 0.026 0.000 2.414 6 K HA 0.112 4.429 4.320 -0.004 0.000 0.272 6 K C -2.190 174.421 176.600 0.018 0.000 0.993 6 K CA -1.326 54.973 56.287 0.021 0.000 0.964 6 K CB 0.023 32.535 32.500 0.020 0.000 0.925 6 K HN 0.326 nan 8.250 nan 0.000 0.487 7 P HA -0.080 nan 4.420 nan 0.000 0.266 7 P C 0.379 177.686 177.300 0.013 0.000 1.195 7 P CA 0.496 63.605 63.100 0.013 0.000 0.768 7 P CB 0.483 32.190 31.700 0.011 0.000 0.838 8 G N 1.331 110.138 108.800 0.012 0.000 2.137 8 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.237 8 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.237 8 G C 0.267 175.174 174.900 0.013 0.000 1.002 8 G CA -0.072 45.035 45.100 0.011 0.000 0.702 8 G HN 0.605 nan 8.290 nan 0.000 0.515 9 S N -0.040 115.669 115.700 0.015 0.000 2.617 9 S HA 0.752 5.219 4.470 -0.004 0.000 0.269 9 S C 0.872 175.482 174.600 0.016 0.000 1.292 9 S CA 0.412 58.622 58.200 0.017 0.000 1.010 9 S CB 1.345 64.558 63.200 0.022 0.000 0.944 9 S HN 1.171 nan 8.310 nan 0.000 0.536 10 T N -0.838 113.726 114.554 0.016 0.000 2.905 10 T HA 0.447 4.794 4.350 -0.004 0.000 0.283 10 T C 0.775 175.485 174.700 0.017 0.000 1.031 10 T CA -0.821 61.288 62.100 0.014 0.000 1.002 10 T CB 0.695 69.570 68.868 0.012 0.000 1.200 10 T HN 0.395 nan 8.240 nan 0.000 0.560 11 E N 0.681 120.890 120.200 0.015 0.000 2.110 11 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 11 E C 2.091 178.701 176.600 0.017 0.000 0.988 11 E CA 1.658 58.068 56.400 0.016 0.000 0.804 11 E CB -0.176 29.532 29.700 0.013 0.000 0.745 11 E HN 0.926 nan 8.360 nan 0.000 0.458 12 E N 1.097 121.305 120.200 0.013 0.000 2.077 12 E HA -0.200 4.147 4.350 -0.004 0.000 0.193 12 E C 1.332 177.940 176.600 0.014 0.000 0.989 12 E CA 1.138 57.544 56.400 0.011 0.000 0.800 12 E CB -0.204 29.501 29.700 0.007 0.000 0.746 12 E HN 0.065 nan 8.360 nan 0.000 0.452 13 D N 1.501 121.911 120.400 0.017 0.000 2.104 13 D HA -0.147 4.490 4.640 -0.004 0.000 0.194 13 D C 2.190 178.508 176.300 0.031 0.000 0.994 13 D CA 1.183 55.196 54.000 0.022 0.000 0.830 13 D CB -0.278 40.536 40.800 0.024 0.000 0.959 13 D HN 0.304 nan 8.370 nan 0.000 0.452 14 I N 0.418 121.008 120.570 0.033 0.000 2.127 14 I HA -0.283 3.884 4.170 -0.004 0.000 0.241 14 I C 2.534 178.677 176.117 0.043 0.000 1.075 14 I CA 0.910 62.235 61.300 0.042 0.000 1.334 14 I CB -0.162 37.861 38.000 0.038 0.000 1.040 14 I HN -0.098 nan 8.210 nan 0.000 0.405 15 R N 1.539 122.057 120.500 0.030 0.000 2.105 15 R HA -0.164 4.174 4.340 -0.004 0.000 0.239 15 R C 2.093 178.405 176.300 0.020 0.000 1.135 15 R CA 1.581 57.696 56.100 0.025 0.000 0.967 15 R CB -0.319 29.990 30.300 0.015 0.000 0.861 15 R HN 0.309 nan 8.270 nan 0.000 0.442 16 K N -0.880 119.529 120.400 0.014 0.000 2.063 16 K HA -0.104 4.213 4.320 -0.004 0.000 0.208 16 K C 1.944 178.544 176.600 -0.000 0.000 1.048 16 K CA 1.680 57.966 56.287 -0.002 0.000 0.928 16 K CB -0.216 32.281 32.500 -0.005 0.000 0.713 16 K HN 0.000 nan 8.250 nan 0.000 0.442 17 V N 1.054 120.994 119.914 0.043 0.000 2.307 17 V HA -0.217 3.900 4.120 -0.004 0.000 0.245 17 V C 2.289 178.462 176.094 0.131 0.000 1.045 17 V CA 1.499 63.863 62.300 0.107 0.000 1.024 17 V CB -0.348 31.575 31.823 0.166 0.000 0.651 17 V HN 0.085 nan 8.190 nan 0.000 0.449 18 V N 0.377 120.349 119.914 0.096 0.000 2.295 18 V HA -0.261 3.856 4.120 -0.004 0.000 0.246 18 V C 2.961 179.095 176.094 0.066 0.000 1.049 18 V CA 2.602 64.956 62.300 0.091 0.000 1.024 18 V CB -1.296 30.567 31.823 0.066 0.000 0.648 18 V HN 0.665 nan 8.190 nan 0.000 0.447 19 K N -0.055 120.363 120.400 0.029 0.000 2.063 19 K HA -0.199 4.118 4.320 -0.004 0.000 0.208 19 K C 2.083 178.669 176.600 -0.023 0.000 1.048 19 K CA 2.088 58.374 56.287 -0.001 0.000 0.928 19 K CB -0.980 31.509 32.500 -0.019 0.000 0.713 19 K HN 0.375 nan 8.250 nan 0.000 0.442 20 L N 0.294 121.490 121.223 -0.045 0.000 2.056 20 L HA 0.119 4.456 4.340 -0.004 0.000 0.207 20 L C 2.770 179.664 176.870 0.041 0.000 1.078 20 L CA 2.095 56.860 54.840 -0.126 0.000 0.749 20 L CB -0.738 41.115 42.059 -0.344 0.000 0.901 20 L HN 0.409 nan 8.230 nan 0.000 0.433 21 A N -0.875 122.068 122.820 0.206 0.000 1.933 21 A HA -0.214 4.103 4.320 -0.004 0.000 0.218 21 A C 2.139 179.854 177.584 0.217 0.000 1.175 21 A CA 1.689 53.942 52.037 0.360 0.000 0.628 21 A CB -0.588 18.591 19.000 0.297 0.000 0.814 21 A HN 0.595 nan 8.150 nan 0.000 0.444 22 E N 0.304 120.567 120.200 0.106 0.000 2.153 22 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 22 E C 2.316 178.922 176.600 0.010 0.000 0.988 22 E CA 1.342 57.774 56.400 0.053 0.000 0.811 22 E CB -0.209 29.505 29.700 0.024 0.000 0.746 22 E HN 0.819 nan 8.360 nan 0.000 0.466 23 S N 0.421 116.086 115.700 -0.060 0.000 2.382 23 S HA -0.191 4.276 4.470 -0.004 0.000 0.228 23 S C 1.623 176.085 174.600 -0.230 0.000 1.027 23 S CA 0.901 58.980 58.200 -0.202 0.000 0.991 23 S CB -0.493 62.485 63.200 -0.370 0.000 0.823 23 S HN 0.296 nan 8.310 nan 0.000 0.469 24 Y N 2.486 122.810 120.300 0.040 0.000 2.462 24 Y HA 0.357 4.905 4.550 -0.004 0.000 0.293 24 Y C 0.760 176.685 175.900 0.042 0.000 1.195 24 Y CA -0.532 57.600 58.100 0.053 0.000 1.276 24 Y CB -0.889 37.628 38.460 0.095 0.000 1.082 24 Y HN 0.223 nan 8.280 nan 0.000 0.514 25 N N 0.884 119.658 118.700 0.124 0.000 2.725 25 N HA -0.205 4.533 4.740 -0.004 0.000 0.251 25 N C -0.960 174.604 175.510 0.090 0.000 1.031 25 N CA 0.788 53.888 53.050 0.083 0.000 0.720 25 N CB -1.466 37.057 38.487 0.059 0.000 0.930 25 N HN 0.374 nan 8.380 nan 0.000 0.543 26 L N -0.977 120.316 121.223 0.117 0.000 2.303 26 L HA 0.720 5.058 4.340 -0.004 0.000 0.266 26 L C 0.880 177.787 176.870 0.060 0.000 1.011 26 L CA -0.729 54.157 54.840 0.077 0.000 0.818 26 L CB 1.196 43.308 42.059 0.089 0.000 1.326 26 L HN 0.137 nan 8.230 nan 0.000 0.435 27 K N -0.531 119.878 120.400 0.014 0.000 2.450 27 K HA 0.839 5.156 4.320 -0.004 0.000 0.248 27 K C -0.880 175.710 176.600 -0.017 0.000 1.056 27 K CA -0.430 55.862 56.287 0.009 0.000 0.974 27 K CB 1.224 33.723 32.500 -0.002 0.000 1.334 27 K HN 0.685 nan 8.250 nan 0.000 0.516 28 C N -0.052 119.250 119.300 0.002 0.000 2.888 28 C HA 0.606 5.063 4.460 -0.004 0.000 0.308 28 C C -0.885 174.177 174.990 0.120 0.000 1.213 28 C CA -0.700 58.327 59.018 0.014 0.000 1.461 28 C CB 0.875 28.656 27.740 0.069 0.000 1.934 28 C HN 0.892 nan 8.230 nan 0.000 0.474 29 H N 1.475 120.552 119.070 0.011 0.000 2.638 29 H HA 0.469 5.022 4.556 -0.004 0.000 0.317 29 H C -0.756 174.578 175.328 0.009 0.000 1.006 29 H CA -0.694 55.358 56.048 0.008 0.000 1.222 29 H CB 0.994 30.756 29.762 0.000 0.000 1.419 29 H HN 0.408 nan 8.280 nan 0.000 0.489 30 I N 2.322 122.967 120.570 0.126 0.000 2.441 30 I HA 0.053 4.220 4.170 -0.004 0.000 0.287 30 I C 0.452 176.598 176.117 0.048 0.000 1.049 30 I CA 0.364 61.707 61.300 0.072 0.000 1.381 30 I CB 1.430 39.462 38.000 0.053 0.000 1.409 30 I HN 0.409 nan 8.210 nan 0.000 0.523 31 S N 6.291 122.015 115.700 0.040 0.000 2.745 31 S HA 0.428 4.895 4.470 -0.004 0.000 0.283 31 S C -0.520 174.092 174.600 0.020 0.000 1.170 31 S CA -0.851 57.364 58.200 0.025 0.000 1.119 31 S CB 0.108 63.325 63.200 0.028 0.000 1.035 31 S HN 0.488 nan 8.310 nan 0.000 0.483 32 K N 3.591 124.000 120.400 0.014 0.000 2.231 32 K HA 0.383 4.700 4.320 -0.004 0.000 0.275 32 K C 0.882 177.488 176.600 0.010 0.000 1.105 32 K CA -0.351 55.944 56.287 0.013 0.000 0.931 32 K CB 0.891 33.398 32.500 0.011 0.000 1.296 32 K HN 0.667 nan 8.250 nan 0.000 0.446 33 G N 0.779 109.586 108.800 0.010 0.000 2.535 33 G HA2 -0.066 3.891 3.960 -0.004 0.000 0.282 33 G HA3 -0.066 3.891 3.960 -0.004 0.000 0.282 33 G C 0.520 175.424 174.900 0.008 0.000 1.350 33 G CA -0.270 44.835 45.100 0.008 0.000 1.039 33 G HN 0.659 nan 8.290 nan 0.000 0.509 34 Q N -1.249 118.555 119.800 0.007 0.000 2.123 34 Q HA -0.032 4.306 4.340 -0.004 0.000 0.199 34 Q C 1.632 177.636 176.000 0.007 0.000 0.966 34 Q CA 1.752 57.559 55.803 0.006 0.000 0.845 34 Q CB 0.029 28.770 28.738 0.005 0.000 0.907 34 Q HN 0.734 nan 8.270 nan 0.000 0.439 35 E N -1.226 118.978 120.200 0.008 0.000 2.571 35 E HA 0.192 4.539 4.350 -0.004 0.000 0.222 35 E C -0.394 176.212 176.600 0.010 0.000 0.904 35 E CA -0.192 56.213 56.400 0.008 0.000 1.157 35 E CB 1.091 30.796 29.700 0.008 0.000 1.158 35 E HN -0.024 nan 8.360 nan 0.000 0.540 36 R N 0.370 120.876 120.500 0.011 0.000 2.740 36 R HA 0.419 4.756 4.340 -0.004 0.000 0.273 36 R C -0.932 175.377 176.300 0.015 0.000 0.998 36 R CA -0.489 55.618 56.100 0.013 0.000 0.900 36 R CB 1.841 32.149 30.300 0.013 0.000 1.223 36 R HN -0.135 nan 8.270 nan 0.000 0.466 37 T N 1.260 115.825 114.554 0.018 0.000 2.767 37 T HA 0.473 4.820 4.350 -0.004 0.000 0.284 37 T C -0.296 174.419 174.700 0.024 0.000 0.973 37 T CA -0.425 61.688 62.100 0.021 0.000 0.996 37 T CB 1.326 70.209 68.868 0.024 0.000 0.927 37 T HN 0.122 nan 8.240 nan 0.000 0.456 38 V N 5.088 125.016 119.914 0.024 0.000 2.540 38 V HA 0.525 4.643 4.120 -0.004 0.000 0.302 38 V C -0.319 175.793 176.094 0.030 0.000 1.035 38 V CA -0.851 61.462 62.300 0.022 0.000 0.873 38 V CB 1.744 33.576 31.823 0.015 0.000 0.992 38 V HN 0.793 nan 8.190 nan 0.000 0.428 39 I N 3.719 124.306 120.570 0.028 0.000 2.362 39 I HA 0.522 4.689 4.170 -0.004 0.000 0.289 39 I C 0.840 176.958 176.117 0.001 0.000 0.994 39 I CA -0.356 60.965 61.300 0.035 0.000 1.158 39 I CB 1.736 39.769 38.000 0.054 0.000 1.315 39 I HN 0.723 nan 8.210 nan 0.000 0.451 40 G N 7.246 116.052 108.800 0.010 0.000 2.370 40 G HA2 0.461 4.418 3.960 -0.004 0.000 0.272 40 G HA3 0.461 4.418 3.960 -0.004 0.000 0.272 40 G C -0.213 174.626 174.900 -0.102 0.000 1.208 40 G CA -0.413 44.660 45.100 -0.046 0.000 0.856 40 G HN 0.390 nan 8.290 nan 0.000 0.500 41 I N 4.118 124.601 120.570 -0.145 0.000 2.301 41 I HA 0.181 4.349 4.170 -0.004 0.000 0.292 41 I C -0.101 175.912 176.117 -0.172 0.000 1.046 41 I CA -0.989 60.218 61.300 -0.156 0.000 1.282 41 I CB 0.848 38.708 38.000 -0.233 0.000 1.409 41 I HN 0.153 nan 8.210 nan 0.000 0.484 42 I N 5.208 125.662 120.570 -0.192 0.000 2.365 42 I HA 0.713 4.881 4.170 -0.004 0.000 0.291 42 I C 0.801 176.846 176.117 -0.121 0.000 1.004 42 I CA 0.096 61.267 61.300 -0.216 0.000 1.311 42 I CB 0.635 38.416 38.000 -0.364 0.000 1.401 42 I HN 0.776 nan 8.210 nan 0.000 0.491 43 G N 5.757 114.495 108.800 -0.102 0.000 2.354 43 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.582 43 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.582 43 G C -1.069 173.783 174.900 -0.080 0.000 1.316 43 G CA -0.877 44.183 45.100 -0.068 0.000 0.995 43 G HN 0.539 nan 8.290 nan 0.000 0.573 44 D N 1.144 121.501 120.400 -0.071 0.000 2.470 44 D HA 0.266 4.903 4.640 -0.004 0.000 0.226 44 D C 0.994 177.224 176.300 -0.117 0.000 1.196 44 D CA 0.134 54.071 54.000 -0.105 0.000 0.979 44 D CB 0.234 40.971 40.800 -0.105 0.000 1.059 44 D HN 0.435 nan 8.370 nan 0.000 0.515 45 D N 2.134 122.454 120.400 -0.135 0.000 2.336 45 D HA -0.047 4.590 4.640 -0.004 0.000 0.228 45 D C 1.548 177.753 176.300 -0.158 0.000 1.120 45 D CA -0.358 53.556 54.000 -0.144 0.000 0.839 45 D CB 0.111 40.806 40.800 -0.174 0.000 0.932 45 D HN 0.192 nan 8.370 nan 0.000 0.509 46 R N -0.206 120.167 120.500 -0.211 0.000 2.119 46 R HA -0.210 4.127 4.340 -0.004 0.000 0.246 46 R C 0.795 177.032 176.300 -0.104 0.000 1.146 46 R CA 1.561 57.501 56.100 -0.267 0.000 0.962 46 R CB -0.349 29.647 30.300 -0.507 0.000 0.863 46 R HN 0.192 nan 8.270 nan 0.000 0.442 47 Y N -1.280 118.961 120.300 -0.098 0.000 2.485 47 Y HA 0.294 4.841 4.550 -0.004 0.000 0.260 47 Y C -0.220 175.622 175.900 -0.097 0.000 1.173 47 Y CA -1.029 57.023 58.100 -0.079 0.000 1.252 47 Y CB 0.320 38.747 38.460 -0.055 0.000 1.123 47 Y HN -0.218 nan 8.280 nan 0.000 0.524 48 V N 1.124 121.025 119.914 -0.020 0.000 2.498 48 V HA 0.144 4.261 4.120 -0.004 0.000 0.279 48 V C 0.403 176.410 176.094 -0.144 0.000 1.048 48 V CA -1.031 61.146 62.300 -0.204 0.000 0.967 48 V CB 1.649 33.219 31.823 -0.423 0.000 0.988 48 V HN -0.103 nan 8.190 nan 0.000 0.473 49 V N 5.348 125.197 119.914 -0.109 0.000 2.775 49 V HA 0.442 4.560 4.120 -0.004 0.000 0.299 49 V C 1.325 177.432 176.094 0.022 0.000 1.062 49 V CA 0.692 62.978 62.300 -0.023 0.000 1.063 49 V CB 1.513 33.348 31.823 0.020 0.000 0.994 49 V HN 1.053 nan 8.190 nan 0.000 0.483 50 A N 3.160 126.005 122.820 0.042 0.000 2.169 50 A HA 0.016 4.333 4.320 -0.004 0.000 0.212 50 A C 1.672 179.363 177.584 0.179 0.000 1.153 50 A CA 1.157 53.256 52.037 0.103 0.000 0.756 50 A CB -0.561 18.452 19.000 0.022 0.000 0.813 50 A HN 0.933 nan 8.150 nan 0.000 0.471 51 D N 0.265 120.736 120.400 0.118 0.000 2.126 51 D HA -0.203 4.434 4.640 -0.004 0.000 0.190 51 D C 1.918 178.279 176.300 0.100 0.000 1.001 51 D CA 1.899 55.955 54.000 0.093 0.000 0.841 51 D CB -0.319 40.520 40.800 0.064 0.000 0.949 51 D HN 0.657 nan 8.370 nan 0.000 0.446 52 K N -0.907 119.555 120.400 0.103 0.000 2.283 52 K HA -0.016 4.302 4.320 -0.004 0.000 0.202 52 K C 2.020 178.564 176.600 -0.093 0.000 1.048 52 K CA 0.715 56.997 56.287 -0.008 0.000 0.948 52 K CB -0.207 32.271 32.500 -0.037 0.000 0.742 52 K HN 0.366 nan 8.250 nan 0.000 0.458 53 F N 1.527 121.505 119.950 0.046 0.000 2.234 53 F HA -0.031 4.494 4.527 -0.005 0.000 0.296 53 F C 2.068 177.880 175.800 0.021 0.000 1.089 53 F CA 0.894 58.914 58.000 0.033 0.000 1.343 53 F CB -0.031 38.979 39.000 0.016 0.000 1.040 53 F HN 0.015 nan 8.300 nan 0.000 0.498 54 E N -0.278 120.038 120.200 0.194 0.000 2.208 54 E HA -0.108 4.239 4.350 -0.004 0.000 0.193 54 E C 2.103 178.743 176.600 0.067 0.000 0.988 54 E CA 1.065 57.531 56.400 0.110 0.000 0.828 54 E CB -0.162 29.589 29.700 0.085 0.000 0.763 54 E HN 0.210 nan 8.360 nan 0.000 0.478 55 S N 0.836 116.567 115.700 0.052 0.000 2.474 55 S HA -0.029 4.439 4.470 -0.004 0.000 0.235 55 S C 0.849 175.458 174.600 0.016 0.000 0.997 55 S CA 0.397 58.611 58.200 0.024 0.000 0.949 55 S CB -0.083 63.122 63.200 0.009 0.000 0.766 55 S HN 0.168 nan 8.310 nan 0.000 0.517 56 L N 2.212 123.447 121.223 0.020 0.000 2.410 56 L HA 0.125 4.462 4.340 -0.004 0.000 0.273 56 L C 1.431 178.315 176.870 0.024 0.000 1.152 56 L CA -0.326 54.523 54.840 0.014 0.000 0.855 56 L CB 0.369 42.439 42.059 0.018 0.000 1.129 56 L HN 0.023 nan 8.230 nan 0.000 0.463 57 D N 1.655 122.064 120.400 0.016 0.000 2.218 57 D HA -0.158 4.479 4.640 -0.004 0.000 0.204 57 D C 1.911 178.224 176.300 0.021 0.000 0.976 57 D CA 1.148 55.158 54.000 0.017 0.000 0.853 57 D CB 0.245 41.052 40.800 0.011 0.000 0.939 57 D HN 0.772 nan 8.370 nan 0.000 0.481 58 C N -0.862 118.452 119.300 0.024 0.000 2.522 58 C HA 0.297 4.754 4.460 -0.004 0.000 0.271 58 C C 0.842 175.854 174.990 0.037 0.000 1.425 58 C CA -0.772 58.263 59.018 0.028 0.000 1.751 58 C CB -1.135 26.621 27.740 0.027 0.000 1.775 58 C HN -0.067 nan 8.230 nan 0.000 0.557 59 V N 2.230 122.171 119.914 0.045 0.000 2.364 59 V HA 0.170 4.288 4.120 -0.004 0.000 0.272 59 V C 1.284 177.404 176.094 0.044 0.000 1.036 59 V CA 0.294 62.628 62.300 0.057 0.000 0.880 59 V CB 0.918 32.793 31.823 0.087 0.000 0.991 59 V HN 0.521 nan 8.190 nan 0.000 0.460 60 E N 3.712 123.935 120.200 0.037 0.000 2.016 60 E HA -0.055 4.292 4.350 -0.004 0.000 0.190 60 E C 0.816 177.434 176.600 0.029 0.000 0.985 60 E CA 1.254 57.671 56.400 0.029 0.000 0.802 60 E CB 0.368 30.081 29.700 0.023 0.000 0.762 60 E HN 0.826 nan 8.360 nan 0.000 0.448 61 S N -1.403 114.314 115.700 0.028 0.000 2.625 61 S HA 0.570 5.037 4.470 -0.004 0.000 0.271 61 S C -1.067 173.543 174.600 0.018 0.000 1.161 61 S CA -1.065 57.149 58.200 0.023 0.000 0.820 61 S CB 2.297 65.505 63.200 0.014 0.000 1.137 61 S HN -0.032 nan 8.310 nan 0.000 0.470 62 V N 1.208 121.126 119.914 0.006 0.000 2.577 62 V HA 0.624 4.741 4.120 -0.004 0.000 0.303 62 V C -1.045 175.025 176.094 -0.040 0.000 1.042 62 V CA -0.582 61.702 62.300 -0.026 0.000 0.872 62 V CB 1.694 33.502 31.823 -0.024 0.000 0.998 62 V HN 0.848 nan 8.190 nan 0.000 0.423 63 V N 5.374 125.253 119.914 -0.060 0.000 2.409 63 V HA 0.536 4.654 4.120 -0.004 0.000 0.291 63 V C 0.069 176.116 176.094 -0.079 0.000 1.020 63 V CA -0.960 61.308 62.300 -0.053 0.000 0.848 63 V CB 1.833 33.634 31.823 -0.037 0.000 0.990 63 V HN 0.750 nan 8.190 nan 0.000 0.430 64 R N 3.162 123.618 120.500 -0.073 0.000 2.491 64 R HA 0.305 4.642 4.340 -0.004 0.000 0.283 64 R C 0.565 176.815 176.300 -0.082 0.000 1.072 64 R CA -0.116 55.930 56.100 -0.091 0.000 1.048 64 R CB 1.122 31.374 30.300 -0.079 0.000 0.983 64 R HN 0.535 nan 8.270 nan 0.000 0.450 65 V N 2.759 122.614 119.914 -0.098 0.000 2.743 65 V HA 0.113 4.230 4.120 -0.004 0.000 0.237 65 V C 1.188 177.224 176.094 -0.097 0.000 1.113 65 V CA 0.498 62.748 62.300 -0.084 0.000 1.141 65 V CB -0.031 31.743 31.823 -0.082 0.000 0.873 65 V HN 0.478 nan 8.190 nan 0.000 0.486 66 L N 1.597 122.747 121.223 -0.122 0.000 2.417 66 L HA 0.297 4.635 4.340 -0.004 0.000 0.268 66 L C 0.262 177.014 176.870 -0.198 0.000 1.158 66 L CA -0.426 54.324 54.840 -0.152 0.000 0.819 66 L CB 0.405 42.368 42.059 -0.160 0.000 1.112 66 L HN 0.119 nan 8.230 nan 0.000 0.458 67 K N 3.497 123.724 120.400 -0.288 0.000 2.326 67 K HA 0.121 4.438 4.320 -0.004 0.000 0.275 67 K C -1.522 174.811 176.600 -0.445 0.000 1.018 67 K CA -1.726 54.275 56.287 -0.477 0.000 0.962 67 K CB 0.608 32.543 32.500 -0.942 0.000 0.953 67 K HN 0.318 nan 8.250 nan 0.000 0.475 68 P HA -0.116 nan 4.420 nan 0.000 0.226 68 P C -0.107 177.212 177.300 0.032 0.000 1.153 68 P CA 1.056 64.112 63.100 -0.072 0.000 0.777 68 P CB -0.047 31.681 31.700 0.048 0.000 0.794 69 Y N -1.658 118.668 120.300 0.043 0.000 2.352 69 Y HA 0.589 5.136 4.550 -0.004 0.000 0.326 69 Y C 1.451 177.339 175.900 -0.021 0.000 1.166 69 Y CA -0.972 57.160 58.100 0.054 0.000 1.182 69 Y CB 1.136 39.615 38.460 0.032 0.000 1.216 69 Y HN -0.336 nan 8.280 nan 0.000 0.474 70 K N 1.522 121.977 120.400 0.092 0.000 2.606 70 K HA 0.247 4.565 4.320 -0.004 0.000 0.199 70 K C 1.368 177.908 176.600 -0.100 0.000 1.403 70 K CA 0.186 56.390 56.287 -0.139 0.000 1.011 70 K CB 0.089 32.324 32.500 -0.442 0.000 1.623 70 K HN 0.882 nan 8.250 nan 0.000 0.512 71 L N 2.276 123.468 121.223 -0.052 0.000 2.127 71 L HA -0.112 4.225 4.340 -0.004 0.000 0.211 71 L C 2.190 179.223 176.870 0.272 0.000 1.089 71 L CA 1.340 56.205 54.840 0.042 0.000 0.757 71 L CB -0.360 41.739 42.059 0.066 0.000 0.899 71 L HN 0.188 nan 8.230 nan 0.000 0.434 72 V N -4.105 115.916 119.914 0.179 0.000 3.647 72 V HA 0.132 4.249 4.120 -0.004 0.000 0.279 72 V C 1.237 177.375 176.094 0.074 0.000 1.314 72 V CA -0.055 62.248 62.300 0.006 0.000 1.125 72 V CB -0.466 31.241 31.823 -0.194 0.000 0.907 72 V HN 0.360 nan 8.190 nan 0.000 0.434 73 S N 0.515 116.418 115.700 0.339 0.000 2.565 73 S HA 0.320 4.788 4.470 -0.004 0.000 0.276 73 S C 0.958 175.832 174.600 0.457 0.000 1.326 73 S CA -0.148 58.286 58.200 0.390 0.000 1.045 73 S CB 1.438 64.859 63.200 0.369 0.000 0.918 73 S HN 0.534 nan 8.310 nan 0.000 0.505 74 R N 1.100 121.808 120.500 0.347 0.000 2.153 74 R HA -0.044 4.294 4.340 -0.004 0.000 0.218 74 R C 2.134 178.570 176.300 0.228 0.000 1.072 74 R CA 1.204 57.495 56.100 0.319 0.000 0.990 74 R CB -0.272 30.163 30.300 0.225 0.000 0.889 74 R HN 0.964 nan 8.270 nan 0.000 0.452 75 E N -0.366 119.958 120.200 0.207 0.000 2.118 75 E HA -0.244 4.103 4.350 -0.004 0.000 0.195 75 E C 1.402 178.102 176.600 0.166 0.000 0.992 75 E CA 1.358 57.847 56.400 0.149 0.000 0.804 75 E CB -0.125 29.648 29.700 0.122 0.000 0.741 75 E HN 0.421 nan 8.360 nan 0.000 0.458 76 F N -0.284 119.719 119.950 0.089 0.000 2.446 76 F HA 0.058 4.582 4.527 -0.005 0.000 0.292 76 F C 1.099 176.943 175.800 0.073 0.000 1.096 76 F CA 0.617 58.658 58.000 0.067 0.000 1.438 76 F CB 0.575 39.622 39.000 0.079 0.000 1.107 76 F HN -0.017 nan 8.300 nan 0.000 0.546 77 H N 1.510 120.598 119.070 0.030 0.000 2.448 77 H HA 0.314 4.867 4.556 -0.004 0.000 0.237 77 H C -2.304 172.946 175.328 -0.129 0.000 1.391 77 H CA -2.182 53.748 56.048 -0.198 0.000 1.477 77 H CB 0.923 30.496 29.762 -0.315 0.000 1.520 77 H HN 0.019 nan 8.280 nan 0.000 0.502 78 P HA -0.120 nan 4.420 nan 0.000 0.216 78 P C 0.272 177.596 177.300 0.041 0.000 1.150 78 P CA 0.950 64.053 63.100 0.005 0.000 0.837 78 P CB 0.432 32.095 31.700 -0.061 0.000 0.786 79 E N 0.994 121.157 120.200 -0.062 0.000 2.392 79 E HA 0.021 4.368 4.350 -0.004 0.000 0.264 79 E C -0.033 176.675 176.600 0.179 0.000 1.024 79 E CA 0.285 56.693 56.400 0.014 0.000 0.903 79 E CB -0.149 29.498 29.700 -0.088 0.000 0.963 79 E HN 0.179 nan 8.360 nan 0.000 0.432 80 D N 1.647 122.138 120.400 0.151 0.000 2.425 80 D HA 0.023 4.660 4.640 -0.004 0.000 0.247 80 D C -0.298 176.096 176.300 0.155 0.000 1.147 80 D CA 0.408 54.509 54.000 0.169 0.000 0.879 80 D CB 0.476 41.351 40.800 0.126 0.000 1.179 80 D HN 0.087 nan 8.370 nan 0.000 0.456 81 T N 2.095 116.753 114.554 0.173 0.000 2.738 81 T HA 0.235 4.582 4.350 -0.004 0.000 0.293 81 T C 0.147 174.851 174.700 0.007 0.000 0.913 81 T CA -0.371 61.791 62.100 0.104 0.000 1.103 81 T CB 0.330 69.275 68.868 0.129 0.000 0.880 81 T HN -0.008 nan 8.240 nan 0.000 0.526 82 V N 6.405 126.322 119.914 0.006 0.000 2.334 82 V HA 0.378 4.495 4.120 -0.004 0.000 0.281 82 V C 0.345 176.401 176.094 -0.063 0.000 1.016 82 V CA -0.827 61.453 62.300 -0.034 0.000 0.832 82 V CB 1.176 33.006 31.823 0.011 0.000 0.999 82 V HN 0.798 nan 8.190 nan 0.000 0.439 83 I N 4.214 124.724 120.570 -0.100 0.000 2.337 83 I HA 0.226 4.393 4.170 -0.004 0.000 0.291 83 I C -0.030 175.996 176.117 -0.153 0.000 1.046 83 I CA 0.124 61.358 61.300 -0.109 0.000 1.324 83 I CB 0.827 38.761 38.000 -0.110 0.000 1.409 83 I HN 0.566 nan 8.210 nan 0.000 0.494 84 D N 7.237 127.557 120.400 -0.134 0.000 2.329 84 D HA 0.244 4.882 4.640 -0.004 0.000 0.232 84 D C 0.579 176.773 176.300 -0.176 0.000 1.088 84 D CA -0.256 53.650 54.000 -0.156 0.000 0.835 84 D CB 1.596 42.335 40.800 -0.101 0.000 1.078 84 D HN 0.421 nan 8.370 nan 0.000 0.495 85 L N 2.658 123.712 121.223 -0.281 0.000 2.477 85 L HA 0.278 4.616 4.340 -0.004 0.000 0.220 85 L C 1.725 178.460 176.870 -0.226 0.000 1.106 85 L CA 0.500 55.085 54.840 -0.424 0.000 0.851 85 L CB 0.108 41.557 42.059 -1.016 0.000 0.994 85 L HN 0.711 nan 8.230 nan 0.000 0.462 86 G N -0.644 108.102 108.800 -0.090 0.000 2.893 86 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.160 86 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.160 86 G C 0.332 175.285 174.900 0.088 0.000 2.432 86 G CA 0.139 45.278 45.100 0.066 0.000 1.388 86 G HN 0.019 nan 8.290 nan 0.000 0.415 87 D N -0.073 120.451 120.400 0.207 0.000 2.360 87 D HA 0.485 5.122 4.640 -0.004 0.000 0.210 87 D C 0.302 176.664 176.300 0.103 0.000 1.047 87 D CA 0.945 55.036 54.000 0.151 0.000 0.854 87 D CB 1.972 42.874 40.800 0.170 0.000 0.936 87 D HN 0.457 nan 8.370 nan 0.000 0.514 88 V N 0.880 120.818 119.914 0.040 0.000 2.531 88 V HA 0.402 4.520 4.120 -0.004 0.000 0.301 88 V C -0.348 175.605 176.094 -0.235 0.000 1.034 88 V CA -0.912 61.342 62.300 -0.077 0.000 0.865 88 V CB 2.073 33.877 31.823 -0.031 0.000 0.995 88 V HN -0.113 nan 8.190 nan 0.000 0.424 89 K N 5.073 125.253 120.400 -0.366 0.000 2.274 89 K HA 0.697 5.014 4.320 -0.004 0.000 0.262 89 K C -0.694 175.626 176.600 -0.468 0.000 0.961 89 K CA -0.375 55.617 56.287 -0.492 0.000 0.833 89 K CB 2.077 34.127 32.500 -0.750 0.000 1.102 89 K HN 0.641 nan 8.250 nan 0.000 0.436 90 I N 2.165 122.571 120.570 -0.275 0.000 2.354 90 I HA 0.682 4.850 4.170 -0.004 0.000 0.286 90 I C 0.676 176.714 176.117 -0.131 0.000 1.007 90 I CA -0.158 61.047 61.300 -0.158 0.000 1.167 90 I CB 1.524 39.446 38.000 -0.131 0.000 1.320 90 I HN 0.898 nan 8.210 nan 0.000 0.458 91 G N 2.718 111.495 108.800 -0.038 0.000 2.337 91 G HA2 0.242 4.200 3.960 -0.004 0.000 0.298 91 G HA3 0.242 4.200 3.960 -0.004 0.000 0.298 91 G C -0.734 174.286 174.900 0.199 0.000 1.335 91 G CA -0.533 44.487 45.100 -0.134 0.000 0.875 91 G HN 0.721 nan 8.290 nan 0.000 0.579 92 N N -0.751 118.036 118.700 0.146 0.000 2.036 92 N HA 0.434 5.171 4.740 -0.004 0.000 0.288 92 N C 1.986 177.653 175.510 0.263 0.000 1.293 92 N CA 2.280 55.544 53.050 0.356 0.000 0.808 92 N CB 0.213 38.850 38.487 0.249 0.000 1.040 92 N HN 2.737 nan 8.380 nan 0.000 0.489 93 G N -0.370 108.525 108.800 0.158 0.000 2.258 93 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.233 93 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.233 93 G C -0.011 174.749 174.900 -0.232 0.000 1.006 93 G CA 0.702 45.742 45.100 -0.100 0.000 0.620 93 G HN 1.024 nan 8.290 nan 0.000 0.511 94 Y N -0.863 119.539 120.300 0.171 0.000 2.528 94 Y HA 0.728 5.275 4.550 -0.005 0.000 0.335 94 Y C -0.359 175.693 175.900 0.252 0.000 1.093 94 Y CA -1.324 56.877 58.100 0.169 0.000 1.134 94 Y CB 1.680 40.206 38.460 0.109 0.000 1.253 94 Y HN 0.130 nan 8.280 nan 0.000 0.478 95 F N 1.624 121.709 119.950 0.225 0.000 2.610 95 F HA 0.448 4.973 4.527 -0.005 0.000 0.355 95 F C -0.687 175.193 175.800 0.134 0.000 1.140 95 F CA -0.601 57.486 58.000 0.146 0.000 1.037 95 F CB 0.833 39.877 39.000 0.073 0.000 1.287 95 F HN 0.370 nan 8.300 nan 0.000 0.457 96 T N 7.036 121.457 114.554 -0.221 0.000 2.806 96 T HA 0.488 4.835 4.350 -0.004 0.000 0.290 96 T C 0.166 174.703 174.700 -0.271 0.000 0.966 96 T CA -0.272 61.740 62.100 -0.147 0.000 1.060 96 T CB 0.866 69.679 68.868 -0.092 0.000 0.927 96 T HN 0.366 nan 8.240 nan 0.000 0.485 97 I N 4.536 125.060 120.570 -0.077 0.000 2.306 97 I HA 0.360 4.527 4.170 -0.004 0.000 0.288 97 I C -0.137 176.014 176.117 0.058 0.000 1.036 97 I CA -0.515 60.782 61.300 -0.006 0.000 1.221 97 I CB 0.606 38.672 38.000 0.109 0.000 1.385 97 I HN 0.448 nan 8.210 nan 0.000 0.472 98 I N 6.067 126.662 120.570 0.043 0.000 2.321 98 I HA 0.647 4.815 4.170 -0.004 0.000 0.291 98 I C 0.287 176.462 176.117 0.097 0.000 0.998 98 I CA -0.184 61.154 61.300 0.062 0.000 1.227 98 I CB 1.490 39.512 38.000 0.037 0.000 1.368 98 I HN 0.612 nan 8.210 nan 0.000 0.466 99 A N 4.538 127.400 122.820 0.070 0.000 2.532 99 A HA 1.040 5.357 4.320 -0.004 0.000 0.290 99 A C -0.304 177.258 177.584 -0.037 0.000 1.143 99 A CA -0.335 51.713 52.037 0.018 0.000 0.728 99 A CB 2.042 20.984 19.000 -0.097 0.000 1.317 99 A HN 0.949 nan 8.150 nan 0.000 0.414 100 G N -0.798 107.968 108.800 -0.056 0.000 2.352 100 G HA2 0.460 4.417 3.960 -0.004 0.000 0.302 100 G HA3 0.460 4.417 3.960 -0.004 0.000 0.302 100 G C -3.551 171.354 174.900 0.008 0.000 1.370 100 G CA -0.251 44.834 45.100 -0.026 0.000 0.918 100 G HN 0.715 nan 8.290 nan 0.000 0.610 101 P HA 0.221 nan 4.420 nan 0.000 0.272 101 P C 1.337 178.675 177.300 0.063 0.000 1.223 101 P CA 0.086 63.214 63.100 0.047 0.000 0.784 101 P CB 1.466 33.175 31.700 0.015 0.000 0.923 102 C N 2.179 121.526 119.300 0.079 0.000 2.432 102 C HA -0.028 4.429 4.460 -0.004 0.000 0.277 102 C C 1.057 176.098 174.990 0.084 0.000 1.249 102 C CA 1.208 60.275 59.018 0.081 0.000 1.725 102 C CB -1.057 26.725 27.740 0.070 0.000 2.028 102 C HN 0.608 nan 8.230 nan 0.000 0.477 103 S N -0.228 115.519 115.700 0.079 0.000 2.532 103 S HA 0.495 4.962 4.470 -0.004 0.000 0.299 103 S C -0.825 173.805 174.600 0.050 0.000 1.105 103 S CA -0.443 57.792 58.200 0.058 0.000 1.018 103 S CB 1.929 65.160 63.200 0.053 0.000 1.021 103 S HN 0.243 nan 8.310 nan 0.000 0.483 104 V N 4.088 124.022 119.914 0.033 0.000 2.450 104 V HA 0.045 4.162 4.120 -0.004 0.000 0.281 104 V C 0.973 177.095 176.094 0.046 0.000 1.019 104 V CA 0.802 63.127 62.300 0.041 0.000 1.062 104 V CB 0.022 31.878 31.823 0.054 0.000 0.979 104 V HN 0.951 nan 8.190 nan 0.000 0.477 105 E N 3.263 123.487 120.200 0.041 0.000 2.290 105 E HA 0.330 4.678 4.350 -0.004 0.000 0.197 105 E C 0.913 177.535 176.600 0.035 0.000 0.948 105 E CA 0.572 56.998 56.400 0.042 0.000 0.895 105 E CB 0.837 30.571 29.700 0.057 0.000 0.865 105 E HN 0.804 nan 8.360 nan 0.000 0.486 106 G N -0.050 108.750 108.800 0.001 0.000 2.677 106 G HA2 0.199 4.156 3.960 -0.004 0.000 0.291 106 G HA3 0.199 4.156 3.960 -0.004 0.000 0.291 106 G C -0.462 174.308 174.900 -0.217 0.000 1.435 106 G CA -0.695 44.364 45.100 -0.068 0.000 0.826 106 G HN -0.083 nan 8.290 nan 0.000 0.491 107 R N -0.495 119.691 120.500 -0.524 0.000 2.092 107 R HA -0.058 4.279 4.340 -0.004 0.000 0.231 107 R C 2.011 178.125 176.300 -0.309 0.000 1.119 107 R CA 2.036 57.691 56.100 -0.742 0.000 0.970 107 R CB -0.034 29.639 30.300 -1.045 0.000 0.864 107 R HN 0.532 nan 8.270 nan 0.000 0.440 108 E N 0.823 120.896 120.200 -0.212 0.000 2.046 108 E HA -0.179 4.168 4.350 -0.004 0.000 0.190 108 E C 1.965 178.519 176.600 -0.077 0.000 0.982 108 E CA 1.881 58.212 56.400 -0.115 0.000 0.800 108 E CB -0.175 29.470 29.700 -0.092 0.000 0.756 108 E HN 0.435 nan 8.360 nan 0.000 0.449 109 M N -0.376 119.164 119.600 -0.099 0.000 2.108 109 M HA -0.086 4.391 4.480 -0.004 0.000 0.261 109 M C 2.000 178.256 176.300 -0.073 0.000 1.066 109 M CA 1.585 56.817 55.300 -0.113 0.000 1.107 109 M CB -0.833 31.658 32.600 -0.182 0.000 1.356 109 M HN 0.181 nan 8.290 nan 0.000 0.406 110 L N -0.053 121.133 121.223 -0.061 0.000 2.046 110 L HA -0.027 4.310 4.340 -0.004 0.000 0.208 110 L C 2.472 179.367 176.870 0.041 0.000 1.077 110 L CA 1.947 56.781 54.840 -0.009 0.000 0.747 110 L CB -0.698 41.367 42.059 0.009 0.000 0.896 110 L HN 0.473 nan 8.230 nan 0.000 0.432 111 M N -0.470 119.156 119.600 0.044 0.000 2.132 111 M HA -0.188 4.289 4.480 -0.004 0.000 0.263 111 M C 2.223 178.609 176.300 0.142 0.000 1.065 111 M CA 1.713 57.096 55.300 0.138 0.000 1.122 111 M CB -0.382 32.278 32.600 0.099 0.000 1.365 111 M HN 0.419 nan 8.290 nan 0.000 0.411 112 E N -1.474 118.785 120.200 0.099 0.000 2.077 112 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 112 E C 1.535 178.252 176.600 0.194 0.000 0.989 112 E CA 1.799 58.288 56.400 0.148 0.000 0.800 112 E CB -0.000 29.769 29.700 0.115 0.000 0.746 112 E HN 0.490 nan 8.360 nan 0.000 0.452 113 T N 0.564 115.226 114.554 0.179 0.000 2.737 113 T HA -0.098 4.250 4.350 -0.004 0.000 0.265 113 T C 1.871 176.560 174.700 -0.018 0.000 1.038 113 T CA 1.208 63.413 62.100 0.174 0.000 1.144 113 T CB -0.322 68.624 68.868 0.130 0.000 0.866 113 T HN 0.332 nan 8.240 nan 0.000 0.434 114 A N 1.414 124.214 122.820 -0.034 0.000 1.883 114 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 114 A C 2.044 179.367 177.584 -0.436 0.000 1.186 114 A CA 2.384 54.355 52.037 -0.110 0.000 0.624 114 A CB -1.069 17.991 19.000 0.100 0.000 0.822 114 A HN 0.624 nan 8.150 nan 0.000 0.444 115 H N -1.046 117.516 119.070 -0.848 0.000 2.265 115 H HA -0.206 4.347 4.556 -0.005 0.000 0.295 115 H C 1.711 176.741 175.328 -0.496 0.000 1.084 115 H CA 2.250 57.612 56.048 -1.144 0.000 1.261 115 H CB -0.768 28.595 29.762 -0.665 0.000 1.360 115 H HN 0.441 nan 8.280 nan 0.000 0.487 116 F N 0.760 120.367 119.950 -0.571 0.000 2.043 116 F HA -0.250 4.275 4.527 -0.003 0.000 0.297 116 F C 2.312 177.801 175.800 -0.518 0.000 1.118 116 F CA 1.989 59.605 58.000 -0.641 0.000 1.202 116 F CB -0.899 37.515 39.000 -0.976 0.000 0.965 116 F HN 0.220 nan 8.300 nan 0.000 0.482 117 L N 0.208 121.029 121.223 -0.671 0.000 2.042 117 L HA -0.262 4.075 4.340 -0.004 0.000 0.210 117 L C 2.778 179.405 176.870 -0.405 0.000 1.076 117 L CA 1.750 56.221 54.840 -0.616 0.000 0.749 117 L CB -1.123 40.711 42.059 -0.375 0.000 0.893 117 L HN 0.405 nan 8.230 nan 0.000 0.432 118 S N -0.993 114.509 115.700 -0.330 0.000 2.402 118 S HA -0.177 4.290 4.470 -0.004 0.000 0.229 118 S C 1.692 176.168 174.600 -0.206 0.000 1.021 118 S CA 0.875 58.958 58.200 -0.195 0.000 0.974 118 S CB -0.360 62.780 63.200 -0.099 0.000 0.800 118 S HN 0.442 nan 8.310 nan 0.000 0.484 119 E N 0.890 120.892 120.200 -0.330 0.000 2.268 119 E HA 0.037 4.385 4.350 -0.004 0.000 0.195 119 E C 1.379 177.837 176.600 -0.237 0.000 0.995 119 E CA 0.763 56.997 56.400 -0.277 0.000 0.836 119 E CB -0.214 29.268 29.700 -0.363 0.000 0.763 119 E HN 0.583 nan 8.360 nan 0.000 0.491 120 L N -0.634 120.409 121.223 -0.301 0.000 2.628 120 L HA 0.173 4.510 4.340 -0.004 0.000 0.229 120 L C 1.264 178.067 176.870 -0.112 0.000 1.137 120 L CA 0.286 54.993 54.840 -0.220 0.000 0.909 120 L CB 0.393 42.276 42.059 -0.294 0.000 1.137 120 L HN 0.212 nan 8.230 nan 0.000 0.470 121 G N -0.039 108.706 108.800 -0.092 0.000 2.175 121 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.244 121 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.244 121 G C 0.216 175.115 174.900 -0.001 0.000 0.982 121 G CA -0.083 44.999 45.100 -0.031 0.000 0.641 121 G HN 0.080 nan 8.290 nan 0.000 0.527 122 V N 0.729 120.632 119.914 -0.018 0.000 2.455 122 V HA 0.603 4.720 4.120 -0.004 0.000 0.273 122 V C 1.177 177.282 176.094 0.018 0.000 1.045 122 V CA 1.443 63.757 62.300 0.023 0.000 0.976 122 V CB 0.982 32.827 31.823 0.037 0.000 0.993 122 V HN 0.729 nan 8.190 nan 0.000 0.475 123 K N 3.812 124.250 120.400 0.064 0.000 2.438 123 K HA 0.567 4.885 4.320 -0.004 0.000 0.205 123 K C -0.271 176.431 176.600 0.170 0.000 1.033 123 K CA 0.094 56.434 56.287 0.089 0.000 1.089 123 K CB 0.920 33.493 32.500 0.121 0.000 0.857 123 K HN 0.501 nan 8.250 nan 0.000 0.522 124 V N 1.283 121.276 119.914 0.132 0.000 2.482 124 V HA 0.538 4.656 4.120 -0.004 0.000 0.295 124 V C -1.165 174.982 176.094 0.088 0.000 1.026 124 V CA -1.001 61.387 62.300 0.147 0.000 0.856 124 V CB 1.374 33.263 31.823 0.110 0.000 1.001 124 V HN 0.424 nan 8.190 nan 0.000 0.424 125 L N 6.391 127.667 121.223 0.089 0.000 2.322 125 L HA 0.774 5.111 4.340 -0.004 0.000 0.281 125 L C 0.123 177.031 176.870 0.064 0.000 1.014 125 L CA -0.174 54.700 54.840 0.058 0.000 0.815 125 L CB 1.430 43.522 42.059 0.055 0.000 1.247 125 L HN 0.833 nan 8.230 nan 0.000 0.421 126 R N 3.196 123.727 120.500 0.051 0.000 2.668 126 R HA 0.965 5.303 4.340 -0.004 0.000 0.279 126 R C -0.716 175.617 176.300 0.054 0.000 0.976 126 R CA -0.716 55.419 56.100 0.058 0.000 0.978 126 R CB 1.714 32.051 30.300 0.062 0.000 1.133 126 R HN 0.779 nan 8.270 nan 0.000 0.484 127 G N 0.458 109.293 108.800 0.059 0.000 2.635 127 G HA2 0.434 4.391 3.960 -0.004 0.000 0.295 127 G HA3 0.434 4.391 3.960 -0.004 0.000 0.295 127 G C -0.917 174.013 174.900 0.051 0.000 1.359 127 G CA -0.723 44.408 45.100 0.052 0.000 1.232 127 G HN 0.766 nan 8.290 nan 0.000 0.597 128 G N 0.334 109.167 108.800 0.054 0.000 2.360 128 G HA2 0.581 4.539 3.960 -0.004 0.000 0.279 128 G HA3 0.581 4.539 3.960 -0.004 0.000 0.279 128 G C 0.869 175.769 174.900 0.001 0.000 1.189 128 G CA 0.688 45.820 45.100 0.054 0.000 0.941 128 G HN 1.319 nan 8.290 nan 0.000 0.445 129 A N 3.117 125.914 122.820 -0.039 0.000 2.035 129 A HA 0.415 4.732 4.320 -0.004 0.000 0.208 129 A C 0.205 177.544 177.584 -0.408 0.000 1.206 129 A CA 0.304 52.191 52.037 -0.250 0.000 0.773 129 A CB 0.293 19.071 19.000 -0.370 0.000 0.878 129 A HN 0.614 nan 8.150 nan 0.000 0.469 130 Y N 0.209 120.500 120.300 -0.016 0.000 2.328 130 Y HA 0.592 5.139 4.550 -0.004 0.000 0.337 130 Y C 0.379 176.278 175.900 -0.002 0.000 0.966 130 Y CA -0.142 57.950 58.100 -0.013 0.000 1.136 130 Y CB 1.258 39.708 38.460 -0.017 0.000 1.170 130 Y HN 0.146 nan 8.280 nan 0.000 0.470 131 K N 3.271 123.740 120.400 0.116 0.000 2.371 131 K HA 0.719 5.036 4.320 -0.004 0.000 0.251 131 K C -3.327 173.312 176.600 0.065 0.000 0.934 131 K CA -2.318 54.015 56.287 0.077 0.000 0.798 131 K CB 0.976 33.505 32.500 0.048 0.000 1.204 131 K HN 0.331 nan 8.250 nan 0.000 0.427 132 P HA 0.253 nan 4.420 nan 0.000 0.267 132 P C -0.150 177.167 177.300 0.028 0.000 1.205 132 P CA -0.164 62.958 63.100 0.036 0.000 0.765 132 P CB 0.763 32.478 31.700 0.025 0.000 0.828 133 R N 2.119 122.634 120.500 0.025 0.000 3.235 133 R HA 0.432 4.770 4.340 -0.004 0.000 0.232 133 R C 1.606 177.914 176.300 0.013 0.000 1.475 133 R CA 0.504 56.615 56.100 0.018 0.000 1.405 133 R CB -1.695 28.616 30.300 0.018 0.000 1.266 133 R HN 0.693 nan 8.270 nan 0.000 0.650 134 T N -0.512 114.048 114.554 0.011 0.000 2.620 134 T HA -0.110 4.237 4.350 -0.004 0.000 0.267 134 T C 1.049 175.752 174.700 0.006 0.000 1.044 134 T CA 2.323 64.427 62.100 0.007 0.000 1.161 134 T CB -0.028 68.842 68.868 0.003 0.000 0.862 134 T HN 0.573 nan 8.240 nan 0.000 0.438 135 S N 0.982 116.686 115.700 0.005 0.000 2.706 135 S HA 0.488 4.956 4.470 -0.004 0.000 0.270 135 S C -2.917 171.685 174.600 0.004 0.000 1.163 135 S CA -0.947 57.256 58.200 0.004 0.000 1.042 135 S CB 2.084 65.285 63.200 0.002 0.000 1.079 135 S HN 0.162 nan 8.310 nan 0.000 0.474 136 P HA -0.066 nan 4.420 nan 0.000 0.090 136 P C 0.145 177.447 177.300 0.004 0.000 0.629 136 P CA 1.443 64.546 63.100 0.005 0.000 1.141 136 P CB -0.700 31.003 31.700 0.005 0.000 1.625 137 Y N -2.250 118.052 120.300 0.004 0.000 2.654 137 Y HA 0.343 4.891 4.550 -0.004 0.000 0.320 137 Y C 1.282 177.183 175.900 0.002 0.000 0.898 137 Y CA -0.204 57.897 58.100 0.002 0.000 0.889 137 Y CB -0.630 37.830 38.460 -0.000 0.000 1.409 137 Y HN 0.331 nan 8.280 nan 0.000 0.562 138 S N 1.564 117.267 115.700 0.004 0.000 2.465 138 S HA 0.578 5.045 4.470 -0.004 0.000 0.280 138 S C 0.381 174.987 174.600 0.009 0.000 1.232 138 S CA -0.000 58.203 58.200 0.007 0.000 1.066 138 S CB -1.753 61.452 63.200 0.008 0.000 0.929 138 S HN 1.999 nan 8.310 nan 0.000 0.494 139 F N 1.309 121.264 119.950 0.009 0.000 2.417 139 F HA 0.410 4.934 4.527 -0.004 0.000 0.412 139 F C 1.326 177.132 175.800 0.010 0.000 0.964 139 F CA 0.336 58.341 58.000 0.008 0.000 1.081 139 F CB -1.656 37.350 39.000 0.011 0.000 0.909 139 F HN 1.092 nan 8.300 nan 0.000 0.522 140 Q N 2.949 122.753 119.800 0.007 0.000 2.466 140 Q HA 0.422 4.760 4.340 -0.004 0.000 0.210 140 Q C 1.889 177.886 176.000 -0.005 0.000 0.961 140 Q CA 1.078 56.889 55.803 0.014 0.000 0.953 140 Q CB -0.849 27.900 28.738 0.018 0.000 1.011 140 Q HN 3.017 nan 8.270 nan 0.000 0.516 141 G N -1.120 107.663 108.800 -0.027 0.000 2.728 141 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.294 141 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.294 141 G C 0.188 175.016 174.900 -0.120 0.000 1.342 141 G CA -0.212 44.840 45.100 -0.079 0.000 0.866 141 G HN 0.672 nan 8.290 nan 0.000 0.534 142 L N 2.015 123.123 121.223 -0.191 0.000 2.818 142 L HA 0.438 4.775 4.340 -0.004 0.000 0.243 142 L C 2.051 178.729 176.870 -0.320 0.000 1.185 142 L CA 0.558 55.281 54.840 -0.195 0.000 0.988 142 L CB -0.649 41.328 42.059 -0.138 0.000 1.292 142 L HN 1.890 nan 8.230 nan 0.000 0.519 143 G N 1.387 109.906 108.800 -0.468 0.000 2.627 143 G HA2 -0.437 3.521 3.960 -0.004 0.000 0.312 143 G HA3 -0.437 3.521 3.960 -0.004 0.000 0.312 143 G C 0.757 175.316 174.900 -0.567 0.000 1.299 143 G CA 0.818 45.570 45.100 -0.580 0.000 0.989 143 G HN 0.462 nan 8.290 nan 0.000 0.547 144 E N 0.035 120.045 120.200 -0.318 0.000 2.204 144 E HA -0.109 4.239 4.350 -0.004 0.000 0.195 144 E C 2.775 179.076 176.600 -0.500 0.000 0.990 144 E CA 1.707 57.897 56.400 -0.349 0.000 0.821 144 E CB -0.119 29.462 29.700 -0.199 0.000 0.750 144 E HN 0.335 nan 8.360 nan 0.000 0.477 145 K N -0.404 119.720 120.400 -0.460 0.000 2.009 145 K HA -0.123 4.194 4.320 -0.004 0.000 0.210 145 K C 2.208 178.230 176.600 -0.964 0.000 1.049 145 K CA 1.103 56.989 56.287 -0.668 0.000 0.929 145 K CB -1.419 30.785 32.500 -0.494 0.000 0.714 145 K HN 0.528 nan 8.250 nan 0.000 0.440 146 G N 0.841 109.275 108.800 -0.610 0.000 2.476 146 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.218 146 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.218 146 G C 1.481 176.179 174.900 -0.337 0.000 1.164 146 G CA 1.034 45.906 45.100 -0.380 0.000 0.768 146 G HN 0.257 nan 8.290 nan 0.000 0.560 147 L N 0.789 121.755 121.223 -0.428 0.000 2.042 147 L HA -0.058 4.279 4.340 -0.004 0.000 0.210 147 L C 2.819 179.427 176.870 -0.438 0.000 1.076 147 L CA 1.818 56.412 54.840 -0.411 0.000 0.749 147 L CB -0.782 40.921 42.059 -0.593 0.000 0.893 147 L HN 0.388 nan 8.230 nan 0.000 0.432 148 E N -1.893 117.948 120.200 -0.600 0.000 2.077 148 E HA -0.248 4.099 4.350 -0.004 0.000 0.193 148 E C 2.186 178.778 176.600 -0.013 0.000 0.989 148 E CA 1.374 57.600 56.400 -0.290 0.000 0.800 148 E CB -0.255 29.258 29.700 -0.311 0.000 0.746 148 E HN 0.410 nan 8.360 nan 0.000 0.452 149 Y N 0.520 120.780 120.300 -0.066 0.000 2.114 149 Y HA -0.201 4.347 4.550 -0.004 0.000 0.284 149 Y C 2.266 178.169 175.900 0.004 0.000 1.143 149 Y CA 0.444 58.529 58.100 -0.025 0.000 1.135 149 Y CB -0.976 37.461 38.460 -0.039 0.000 0.980 149 Y HN 0.053 nan 8.280 nan 0.000 0.499 150 L N 0.176 121.488 121.223 0.149 0.000 2.021 150 L HA -0.241 4.096 4.340 -0.004 0.000 0.215 150 L C 2.604 179.545 176.870 0.118 0.000 1.074 150 L CA 1.838 56.744 54.840 0.110 0.000 0.760 150 L CB -1.049 41.052 42.059 0.069 0.000 0.889 150 L HN 0.135 nan 8.230 nan 0.000 0.433 151 R N -0.017 120.566 120.500 0.137 0.000 2.075 151 R HA -0.168 4.169 4.340 -0.004 0.000 0.232 151 R C 2.244 178.609 176.300 0.109 0.000 1.126 151 R CA 1.889 58.079 56.100 0.151 0.000 0.963 151 R CB -0.582 29.874 30.300 0.259 0.000 0.858 151 R HN 0.531 nan 8.270 nan 0.000 0.435 152 E N -0.536 119.737 120.200 0.121 0.000 2.051 152 E HA -0.184 4.164 4.350 -0.004 0.000 0.192 152 E C 1.734 178.364 176.600 0.050 0.000 0.991 152 E CA 1.349 57.799 56.400 0.082 0.000 0.799 152 E CB -0.215 29.552 29.700 0.112 0.000 0.748 152 E HN 0.427 nan 8.360 nan 0.000 0.449 153 A N 1.242 124.118 122.820 0.093 0.000 1.883 153 A HA -0.144 4.173 4.320 -0.004 0.000 0.217 153 A C 2.420 180.081 177.584 0.129 0.000 1.186 153 A CA 2.033 54.147 52.037 0.128 0.000 0.624 153 A CB -0.913 18.183 19.000 0.160 0.000 0.822 153 A HN 0.423 nan 8.150 nan 0.000 0.444 154 A N -0.207 122.670 122.820 0.095 0.000 1.933 154 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 154 A C 1.752 179.334 177.584 -0.004 0.000 1.175 154 A CA 1.912 53.985 52.037 0.059 0.000 0.628 154 A CB -0.569 18.457 19.000 0.043 0.000 0.814 154 A HN 0.479 nan 8.150 nan 0.000 0.444 155 D N -0.511 119.877 120.400 -0.020 0.000 2.117 155 D HA -0.135 4.503 4.640 -0.004 0.000 0.198 155 D C 1.885 178.119 176.300 -0.110 0.000 0.982 155 D CA 1.529 55.494 54.000 -0.059 0.000 0.828 155 D CB -0.232 40.544 40.800 -0.040 0.000 0.967 155 D HN 0.595 nan 8.370 nan 0.000 0.464 156 K N -0.496 119.795 120.400 -0.181 0.000 2.211 156 K HA -0.123 4.194 4.320 -0.004 0.000 0.203 156 K C 0.550 176.851 176.600 -0.499 0.000 1.050 156 K CA 0.903 56.952 56.287 -0.397 0.000 0.945 156 K CB 0.088 32.227 32.500 -0.601 0.000 0.732 156 K HN 0.157 nan 8.250 nan 0.000 0.451 157 Y N -0.298 119.995 120.300 -0.012 0.000 2.696 157 Y HA 0.302 4.849 4.550 -0.005 0.000 0.260 157 Y C 0.606 176.479 175.900 -0.045 0.000 1.165 157 Y CA -0.309 57.788 58.100 -0.005 0.000 1.189 157 Y CB 0.968 39.443 38.460 0.025 0.000 1.180 157 Y HN 0.177 nan 8.280 nan 0.000 0.538 158 G N 1.320 110.124 108.800 0.007 0.000 2.366 158 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.299 158 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.299 158 G C -0.039 174.768 174.900 -0.156 0.000 1.020 158 G CA 0.418 45.469 45.100 -0.083 0.000 1.026 158 G HN 0.330 nan 8.290 nan 0.000 0.512 159 M N -1.571 117.944 119.600 -0.142 0.000 2.762 159 M HA 0.697 5.174 4.480 -0.004 0.000 0.306 159 M C 0.095 176.216 176.300 -0.299 0.000 1.223 159 M CA -1.019 54.184 55.300 -0.162 0.000 0.896 159 M CB 1.356 33.957 32.600 0.002 0.000 1.684 159 M HN 0.084 nan 8.290 nan 0.000 0.491 160 Y N -0.557 119.763 120.300 0.032 0.000 2.519 160 Y HA 0.614 5.161 4.550 -0.004 0.000 0.324 160 Y C -0.188 175.733 175.900 0.035 0.000 1.214 160 Y CA -0.890 57.226 58.100 0.027 0.000 1.260 160 Y CB 1.153 39.620 38.460 0.013 0.000 1.311 160 Y HN 0.221 nan 8.280 nan 0.000 0.505 161 V N 2.392 122.435 119.914 0.214 0.000 2.444 161 V HA 0.426 4.544 4.120 -0.004 0.000 0.294 161 V C -0.956 175.205 176.094 0.111 0.000 1.022 161 V CA -0.841 61.541 62.300 0.136 0.000 0.850 161 V CB 1.469 33.365 31.823 0.121 0.000 0.992 161 V HN 0.531 nan 8.190 nan 0.000 0.426 162 V N 4.767 124.735 119.914 0.090 0.000 2.459 162 V HA 0.909 5.027 4.120 -0.004 0.000 0.295 162 V C -0.333 175.803 176.094 0.069 0.000 1.029 162 V CA 0.398 62.739 62.300 0.068 0.000 0.874 162 V CB 1.920 33.776 31.823 0.056 0.000 0.985 162 V HN 1.020 nan 8.190 nan 0.000 0.438 163 T N 4.151 118.745 114.554 0.066 0.000 2.853 163 T HA 0.402 4.750 4.350 -0.004 0.000 0.311 163 T C -1.232 173.512 174.700 0.073 0.000 1.307 163 T CA -0.453 61.693 62.100 0.076 0.000 1.019 163 T CB 1.835 70.756 68.868 0.087 0.000 1.264 163 T HN 1.003 nan 8.240 nan 0.000 0.497 164 E N 1.511 121.765 120.200 0.089 0.000 2.249 164 E HA 0.657 5.004 4.350 -0.004 0.000 0.280 164 E C -0.718 175.920 176.600 0.064 0.000 1.016 164 E CA -0.809 55.631 56.400 0.068 0.000 0.830 164 E CB 1.165 30.904 29.700 0.064 0.000 1.081 164 E HN 0.721 nan 8.360 nan 0.000 0.395 165 A N 4.936 127.752 122.820 -0.006 0.000 2.252 165 A HA 0.197 4.515 4.320 -0.004 0.000 0.309 165 A C 0.239 177.773 177.584 -0.084 0.000 1.285 165 A CA -0.517 51.465 52.037 -0.092 0.000 0.900 165 A CB 0.660 19.603 19.000 -0.095 0.000 1.157 165 A HN 0.733 nan 8.150 nan 0.000 0.536 166 L N 3.192 124.340 121.223 -0.124 0.000 2.249 166 L HA 0.381 4.718 4.340 -0.004 0.000 0.207 166 L C 0.981 177.804 176.870 -0.078 0.000 1.090 166 L CA 1.775 56.577 54.840 -0.065 0.000 0.802 166 L CB -0.259 41.792 42.059 -0.013 0.000 0.947 166 L HN 0.711 nan 8.230 nan 0.000 0.453 167 G N -1.938 106.786 108.800 -0.127 0.000 2.733 167 G HA2 0.320 4.278 3.960 -0.004 0.000 0.288 167 G HA3 0.320 4.278 3.960 -0.004 0.000 0.288 167 G C -0.058 174.789 174.900 -0.089 0.000 1.373 167 G CA -0.214 44.832 45.100 -0.090 0.000 0.895 167 G HN 0.103 nan 8.290 nan 0.000 0.479 168 E N -0.368 119.804 120.200 -0.047 0.000 2.204 168 E HA -0.110 4.237 4.350 -0.004 0.000 0.195 168 E C 1.058 177.641 176.600 -0.029 0.000 0.990 168 E CA 1.019 57.407 56.400 -0.020 0.000 0.821 168 E CB 0.233 29.935 29.700 0.004 0.000 0.750 168 E HN 0.380 nan 8.360 nan 0.000 0.477 169 D N 0.902 121.268 120.400 -0.056 0.000 2.234 169 D HA -0.090 4.547 4.640 -0.004 0.000 0.205 169 D C 1.191 177.428 176.300 -0.105 0.000 0.962 169 D CA 0.741 54.708 54.000 -0.054 0.000 0.855 169 D CB -0.085 40.690 40.800 -0.043 0.000 0.951 169 D HN 0.141 nan 8.370 nan 0.000 0.500 170 D N 0.188 120.454 120.400 -0.223 0.000 2.317 170 D HA -0.071 4.566 4.640 -0.004 0.000 0.211 170 D C 2.098 178.262 176.300 -0.226 0.000 0.966 170 D CA -0.063 53.699 54.000 -0.396 0.000 0.876 170 D CB 0.077 40.343 40.800 -0.890 0.000 0.927 170 D HN 0.111 nan 8.370 nan 0.000 0.519 171 L N 1.928 123.071 121.223 -0.133 0.000 1.970 171 L HA -0.114 4.223 4.340 -0.004 0.000 0.212 171 L C -0.724 176.044 176.870 -0.170 0.000 1.071 171 L CA 2.144 56.921 54.840 -0.106 0.000 0.751 171 L CB -1.604 40.476 42.059 0.035 0.000 0.889 171 L HN 0.017 nan 8.230 nan 0.000 0.432 172 P HA -0.163 nan 4.420 nan 0.000 0.218 172 P C 1.458 178.743 177.300 -0.026 0.000 1.149 172 P CA 2.418 65.517 63.100 -0.002 0.000 0.817 172 P CB -0.149 31.626 31.700 0.125 0.000 0.785 173 K N 0.418 120.833 120.400 0.025 0.000 2.025 173 K HA -0.049 4.268 4.320 -0.004 0.000 0.207 173 K C 2.325 179.030 176.600 0.174 0.000 1.049 173 K CA 1.829 58.198 56.287 0.136 0.000 0.933 173 K CB -1.790 30.803 32.500 0.154 0.000 0.714 173 K HN 0.014 nan 8.250 nan 0.000 0.438 174 V N 0.949 120.895 119.914 0.053 0.000 2.407 174 V HA -0.162 3.956 4.120 -0.004 0.000 0.248 174 V C 2.897 178.975 176.094 -0.027 0.000 1.055 174 V CA 1.749 64.082 62.300 0.055 0.000 1.049 174 V CB -0.635 31.181 31.823 -0.012 0.000 0.662 174 V HN 0.667 nan 8.190 nan 0.000 0.455 175 A N -0.477 122.215 122.820 -0.213 0.000 1.969 175 A HA -0.247 4.070 4.320 -0.004 0.000 0.218 175 A C 2.288 179.788 177.584 -0.139 0.000 1.169 175 A CA 1.832 53.672 52.037 -0.329 0.000 0.635 175 A CB -0.406 18.048 19.000 -0.909 0.000 0.810 175 A HN 0.642 nan 8.150 nan 0.000 0.445 176 E N -1.521 118.632 120.200 -0.078 0.000 2.072 176 E HA -0.177 4.170 4.350 -0.004 0.000 0.190 176 E C 1.285 177.754 176.600 -0.218 0.000 0.982 176 E CA 1.203 57.516 56.400 -0.144 0.000 0.803 176 E CB -0.153 29.437 29.700 -0.183 0.000 0.755 176 E HN 0.764 nan 8.360 nan 0.000 0.453 177 Y N -0.409 119.881 120.300 -0.016 0.000 2.478 177 Y HA 0.366 4.913 4.550 -0.004 0.000 0.261 177 Y C 0.608 176.514 175.900 0.011 0.000 1.127 177 Y CA 0.035 58.136 58.100 0.001 0.000 1.288 177 Y CB 0.855 39.317 38.460 0.003 0.000 1.084 177 Y HN 0.030 nan 8.280 nan 0.000 0.530 178 A N -0.364 122.528 122.820 0.120 0.000 2.322 178 A HA 0.386 4.703 4.320 -0.004 0.000 0.327 178 A C 0.220 177.841 177.584 0.062 0.000 1.134 178 A CA -0.500 51.591 52.037 0.090 0.000 0.831 178 A CB 0.893 19.934 19.000 0.070 0.000 1.288 178 A HN 0.194 nan 8.150 nan 0.000 0.472 179 D N -0.165 120.284 120.400 0.081 0.000 2.323 179 D HA 0.182 4.819 4.640 -0.004 0.000 0.218 179 D C -0.006 176.310 176.300 0.027 0.000 0.973 179 D CA 1.207 55.251 54.000 0.073 0.000 0.890 179 D CB 0.418 41.306 40.800 0.146 0.000 1.011 179 D HN 0.475 nan 8.370 nan 0.000 0.499 180 I N 1.667 122.254 120.570 0.028 0.000 2.465 180 I HA 0.295 4.463 4.170 -0.004 0.000 0.291 180 I C -0.418 175.708 176.117 0.016 0.000 1.014 180 I CA -0.695 60.611 61.300 0.009 0.000 1.093 180 I CB 2.808 40.807 38.000 -0.001 0.000 1.267 180 I HN -0.315 nan 8.210 nan 0.000 0.431 181 I N 5.516 126.090 120.570 0.007 0.000 2.331 181 I HA 0.251 4.419 4.170 -0.004 0.000 0.292 181 I C 0.020 176.146 176.117 0.015 0.000 0.998 181 I CA -0.301 61.001 61.300 0.003 0.000 1.267 181 I CB 1.315 39.306 38.000 -0.016 0.000 1.386 181 I HN 0.596 nan 8.210 nan 0.000 0.476 182 Q N 6.548 126.360 119.800 0.021 0.000 2.245 182 Q HA 0.487 4.824 4.340 -0.004 0.000 0.256 182 Q C -1.322 174.688 176.000 0.017 0.000 0.942 182 Q CA -0.745 55.073 55.803 0.026 0.000 0.896 182 Q CB 1.643 30.403 28.738 0.036 0.000 1.272 182 Q HN 0.476 nan 8.270 nan 0.000 0.442 183 I N 3.422 124.001 120.570 0.015 0.000 2.382 183 I HA 0.350 4.517 4.170 -0.004 0.000 0.286 183 I C 0.692 176.803 176.117 -0.010 0.000 1.002 183 I CA -0.365 60.934 61.300 -0.001 0.000 1.135 183 I CB 0.626 38.624 38.000 -0.004 0.000 1.288 183 I HN 0.759 nan 8.210 nan 0.000 0.448 184 G N 3.700 112.487 108.800 -0.021 0.000 2.636 184 G HA2 0.332 4.290 3.960 -0.004 0.000 0.246 184 G HA3 0.332 4.290 3.960 -0.004 0.000 0.246 184 G C 1.002 175.872 174.900 -0.050 0.000 1.216 184 G CA 0.199 45.278 45.100 -0.035 0.000 0.854 184 G HN 0.773 nan 8.290 nan 0.000 0.572 185 A N 1.132 123.920 122.820 -0.054 0.000 1.948 185 A HA -0.173 4.144 4.320 -0.004 0.000 0.220 185 A C 2.412 179.958 177.584 -0.063 0.000 1.177 185 A CA 2.085 54.088 52.037 -0.056 0.000 0.636 185 A CB -0.446 18.569 19.000 0.026 0.000 0.815 185 A HN 0.836 nan 8.150 nan 0.000 0.449 186 R N -0.324 120.178 120.500 0.002 0.000 2.127 186 R HA -0.128 4.210 4.340 -0.004 0.000 0.238 186 R C 0.858 177.111 176.300 -0.078 0.000 1.134 186 R CA 1.894 57.996 56.100 0.003 0.000 0.975 186 R CB -0.699 29.622 30.300 0.035 0.000 0.865 186 R HN 0.594 nan 8.270 nan 0.000 0.447 187 N N 0.324 118.970 118.700 -0.089 0.000 2.251 187 N HA 0.209 4.946 4.740 -0.004 0.000 0.217 187 N C 0.964 176.368 175.510 -0.177 0.000 1.124 187 N CA 0.235 53.212 53.050 -0.122 0.000 0.843 187 N CB 0.896 39.330 38.487 -0.088 0.000 1.024 187 N HN 0.314 nan 8.380 nan 0.000 0.501 188 A N 0.741 123.451 122.820 -0.184 0.000 1.997 188 A HA -0.206 4.111 4.320 -0.004 0.000 0.221 188 A C 1.628 179.026 177.584 -0.310 0.000 1.172 188 A CA 1.456 53.377 52.037 -0.194 0.000 0.645 188 A CB -0.044 18.835 19.000 -0.202 0.000 0.813 188 A HN 0.384 nan 8.150 nan 0.000 0.454 189 Q N -0.955 118.598 119.800 -0.412 0.000 2.155 189 Q HA 0.123 4.460 4.340 -0.004 0.000 0.273 189 Q C -0.407 175.096 176.000 -0.829 0.000 0.857 189 Q CA -0.386 54.963 55.803 -0.757 0.000 1.116 189 Q CB 0.261 28.706 28.738 -0.488 0.000 1.209 189 Q HN 0.452 nan 8.270 nan 0.000 0.460 190 N N 0.621 119.003 118.700 -0.531 0.000 2.968 190 N HA 0.057 4.795 4.740 -0.004 0.000 0.271 190 N C 0.070 175.386 175.510 -0.323 0.000 1.174 190 N CA -0.036 52.819 53.050 -0.326 0.000 1.096 190 N CB -0.049 38.337 38.487 -0.169 0.000 1.403 190 N HN 0.126 nan 8.380 nan 0.000 0.522 191 F N 1.341 121.152 119.950 -0.232 0.000 2.126 191 F HA -0.111 4.413 4.527 -0.004 0.000 0.299 191 F C 2.290 178.042 175.800 -0.081 0.000 1.096 191 F CA 0.850 58.599 58.000 -0.417 0.000 1.255 191 F CB -0.016 38.504 39.000 -0.801 0.000 0.997 191 F HN 0.300 nan 8.300 nan 0.000 0.479 192 R N 0.213 120.794 120.500 0.135 0.000 2.112 192 R HA -0.206 4.132 4.340 -0.004 0.000 0.242 192 R C 2.272 178.638 176.300 0.111 0.000 1.137 192 R CA 1.474 57.651 56.100 0.128 0.000 0.944 192 R CB -1.431 28.914 30.300 0.074 0.000 0.857 192 R HN 0.312 nan 8.270 nan 0.000 0.435 193 L N 1.082 122.338 121.223 0.054 0.000 2.056 193 L HA -0.080 4.257 4.340 -0.004 0.000 0.207 193 L C 2.262 179.181 176.870 0.081 0.000 1.078 193 L CA 1.411 56.278 54.840 0.044 0.000 0.749 193 L CB -0.514 41.541 42.059 -0.007 0.000 0.901 193 L HN 0.097 nan 8.230 nan 0.000 0.433 194 L N -0.635 120.640 121.223 0.086 0.000 1.989 194 L HA -0.256 4.082 4.340 -0.004 0.000 0.211 194 L C 2.729 179.742 176.870 0.238 0.000 1.071 194 L CA 1.840 56.773 54.840 0.154 0.000 0.749 194 L CB -1.032 41.130 42.059 0.171 0.000 0.890 194 L HN 0.527 nan 8.230 nan 0.000 0.431 195 S N -0.145 115.768 115.700 0.355 0.000 2.399 195 S HA -0.204 4.263 4.470 -0.004 0.000 0.231 195 S C 2.251 176.914 174.600 0.105 0.000 1.022 195 S CA 1.420 59.746 58.200 0.210 0.000 0.983 195 S CB -0.483 62.846 63.200 0.214 0.000 0.803 195 S HN 0.419 nan 8.310 nan 0.000 0.480 196 K N 1.420 121.892 120.400 0.120 0.000 2.116 196 K HA 0.485 4.803 4.320 -0.004 0.000 0.203 196 K C 2.493 179.203 176.600 0.183 0.000 1.052 196 K CA 1.215 57.559 56.287 0.096 0.000 0.952 196 K CB -1.559 31.006 32.500 0.107 0.000 0.729 196 K HN 0.669 nan 8.250 nan 0.000 0.446 197 A N 1.055 123.988 122.820 0.187 0.000 1.940 197 A HA 0.091 4.408 4.320 -0.004 0.000 0.219 197 A C 2.719 180.443 177.584 0.233 0.000 1.176 197 A CA 1.950 54.114 52.037 0.211 0.000 0.631 197 A CB -0.993 18.075 19.000 0.112 0.000 0.814 197 A HN 0.653 nan 8.150 nan 0.000 0.446 198 G N -0.582 108.304 108.800 0.145 0.000 2.572 198 G HA2 0.038 3.995 3.960 -0.004 0.000 0.216 198 G HA3 0.038 3.995 3.960 -0.004 0.000 0.216 198 G C 1.418 176.355 174.900 0.062 0.000 1.133 198 G CA 1.075 46.233 45.100 0.097 0.000 0.791 198 G HN 0.875 nan 8.290 nan 0.000 0.538 199 S N -0.682 115.022 115.700 0.006 0.000 2.906 199 S HA 0.194 4.661 4.470 -0.004 0.000 0.234 199 S C 0.958 175.380 174.600 -0.297 0.000 0.973 199 S CA -0.213 57.899 58.200 -0.148 0.000 1.036 199 S CB -0.464 62.605 63.200 -0.219 0.000 0.798 199 S HN 0.390 nan 8.310 nan 0.000 0.498 200 Y N 0.903 121.205 120.300 0.003 0.000 2.453 200 Y HA 0.410 4.958 4.550 -0.004 0.000 0.247 200 Y C 1.335 177.235 175.900 0.001 0.000 1.124 200 Y CA -0.682 57.420 58.100 0.003 0.000 1.243 200 Y CB 0.205 38.669 38.460 0.008 0.000 1.213 200 Y HN 0.369 nan 8.280 nan 0.000 0.523 201 N N 0.773 119.540 118.700 0.112 0.000 2.828 201 N HA -0.228 4.509 4.740 -0.004 0.000 0.248 201 N C -0.482 175.067 175.510 0.065 0.000 1.044 201 N CA 0.801 53.889 53.050 0.065 0.000 0.851 201 N CB -0.692 37.820 38.487 0.042 0.000 1.136 201 N HN 0.359 nan 8.380 nan 0.000 0.572 202 K N 0.687 121.140 120.400 0.090 0.000 2.098 202 K HA 0.449 4.766 4.320 -0.004 0.000 0.258 202 K C -2.390 174.229 176.600 0.032 0.000 0.973 202 K CA -1.562 54.755 56.287 0.050 0.000 0.898 202 K CB 0.855 33.382 32.500 0.046 0.000 1.057 202 K HN -0.044 nan 8.250 nan 0.000 0.447 203 P HA -0.022 nan 4.420 nan 0.000 0.266 203 P C -1.026 176.275 177.300 0.002 0.000 1.195 203 P CA -0.129 62.964 63.100 -0.011 0.000 0.768 203 P CB 0.515 32.191 31.700 -0.041 0.000 0.838 204 V N 4.809 124.725 119.914 0.004 0.000 2.409 204 V HA 0.262 4.380 4.120 -0.004 0.000 0.291 204 V C 0.182 176.282 176.094 0.010 0.000 1.020 204 V CA -0.667 61.642 62.300 0.015 0.000 0.848 204 V CB 1.576 33.417 31.823 0.031 0.000 0.990 204 V HN 0.435 nan 8.190 nan 0.000 0.430 205 L N 5.988 127.222 121.223 0.018 0.000 2.268 205 L HA 0.485 4.822 4.340 -0.004 0.000 0.289 205 L C -0.633 176.266 176.870 0.048 0.000 1.064 205 L CA -0.467 54.390 54.840 0.028 0.000 0.824 205 L CB 0.819 42.895 42.059 0.028 0.000 1.202 205 L HN 0.590 nan 8.230 nan 0.000 0.433 206 L N 5.595 126.862 121.223 0.073 0.000 2.257 206 L HA 0.363 4.700 4.340 -0.004 0.000 0.290 206 L C -0.329 176.661 176.870 0.199 0.000 1.044 206 L CA -0.028 54.885 54.840 0.122 0.000 0.810 206 L CB 0.918 43.054 42.059 0.129 0.000 1.193 206 L HN 0.446 nan 8.230 nan 0.000 0.425 207 K N 4.000 124.458 120.400 0.096 0.000 2.172 207 K HA 0.362 4.680 4.320 -0.004 0.000 0.276 207 K C -0.254 176.255 176.600 -0.151 0.000 1.013 207 K CA -0.432 55.858 56.287 0.005 0.000 0.913 207 K CB 0.814 33.297 32.500 -0.028 0.000 1.055 207 K HN 0.514 nan 8.250 nan 0.000 0.461 208 R N 1.965 122.161 120.500 -0.507 0.000 2.537 208 R HA 0.117 4.455 4.340 -0.004 0.000 0.280 208 R C -0.109 175.930 176.300 -0.435 0.000 1.058 208 R CA -0.065 55.469 56.100 -0.943 0.000 1.057 208 R CB 0.394 29.857 30.300 -1.394 0.000 0.973 208 R HN 0.820 nan 8.270 nan 0.000 0.438 209 G N 3.699 112.272 108.800 -0.377 0.000 2.380 209 G HA2 0.016 3.973 3.960 -0.004 0.000 0.242 209 G HA3 0.016 3.973 3.960 -0.004 0.000 0.242 209 G C 0.583 175.285 174.900 -0.330 0.000 1.298 209 G CA -0.636 44.246 45.100 -0.363 0.000 0.878 209 G HN 0.776 nan 8.290 nan 0.000 0.542 210 F N 1.289 121.155 119.950 -0.139 0.000 2.641 210 F HA 0.044 4.568 4.527 -0.004 0.000 0.298 210 F C 1.913 177.662 175.800 -0.085 0.000 1.146 210 F CA 0.492 58.425 58.000 -0.112 0.000 1.464 210 F CB -0.163 38.784 39.000 -0.089 0.000 1.101 210 F HN 0.358 nan 8.300 nan 0.000 0.585 211 M N -0.167 119.186 119.600 -0.413 0.000 2.313 211 M HA 0.342 4.820 4.480 -0.004 0.000 0.273 211 M C -1.089 175.113 176.300 -0.162 0.000 1.049 211 M CA 0.273 55.427 55.300 -0.243 0.000 1.004 211 M CB -1.472 30.913 32.600 -0.359 0.000 1.461 211 M HN 0.078 nan 8.290 nan 0.000 0.514 212 N N 2.484 121.078 118.700 -0.177 0.000 2.479 212 N HA 0.338 5.076 4.740 -0.004 0.000 0.285 212 N C 0.011 175.496 175.510 -0.041 0.000 1.075 212 N CA -0.140 52.849 53.050 -0.101 0.000 0.967 212 N CB 1.447 39.866 38.487 -0.112 0.000 1.137 212 N HN 0.292 nan 8.380 nan 0.000 0.472 213 T N -0.913 113.647 114.554 0.010 0.000 2.748 213 T HA 0.155 4.502 4.350 -0.004 0.000 0.304 213 T C 1.517 176.270 174.700 0.088 0.000 1.041 213 T CA -0.427 61.700 62.100 0.044 0.000 1.033 213 T CB 0.499 69.401 68.868 0.057 0.000 0.995 213 T HN 0.334 nan 8.240 nan 0.000 0.536 214 I N 0.308 120.941 120.570 0.105 0.000 2.286 214 I HA -0.141 4.026 4.170 -0.004 0.000 0.248 214 I C 2.879 179.067 176.117 0.118 0.000 1.115 214 I CA 1.806 63.198 61.300 0.155 0.000 1.392 214 I CB -0.456 37.613 38.000 0.115 0.000 1.065 214 I HN 0.896 nan 8.210 nan 0.000 0.418 215 E N 1.335 121.602 120.200 0.112 0.000 2.031 215 E HA -0.269 4.079 4.350 -0.004 0.000 0.193 215 E C 2.023 178.693 176.600 0.117 0.000 0.994 215 E CA 1.550 58.032 56.400 0.137 0.000 0.800 215 E CB -0.001 29.816 29.700 0.196 0.000 0.752 215 E HN 0.471 nan 8.360 nan 0.000 0.447 216 E N -0.193 120.081 120.200 0.124 0.000 2.085 216 E HA -0.210 4.137 4.350 -0.004 0.000 0.194 216 E C 1.901 178.594 176.600 0.154 0.000 0.994 216 E CA 1.163 57.637 56.400 0.124 0.000 0.801 216 E CB -0.304 29.448 29.700 0.086 0.000 0.743 216 E HN 0.291 nan 8.360 nan 0.000 0.453 217 F N 1.459 121.383 119.950 -0.043 0.000 2.091 217 F HA -0.195 4.329 4.527 -0.004 0.000 0.299 217 F C 1.830 177.577 175.800 -0.088 0.000 1.103 217 F CA 1.420 59.378 58.000 -0.069 0.000 1.228 217 F CB -0.488 38.469 39.000 -0.071 0.000 0.984 217 F HN -0.050 nan 8.300 nan 0.000 0.477 218 L N -0.912 120.177 121.223 -0.222 0.000 2.156 218 L HA -0.201 4.136 4.340 -0.004 0.000 0.208 218 L C 2.428 179.169 176.870 -0.214 0.000 1.095 218 L CA 0.225 54.792 54.840 -0.455 0.000 0.770 218 L CB -0.711 40.869 42.059 -0.799 0.000 0.914 218 L HN 0.150 nan 8.230 nan 0.000 0.439 219 L N -0.387 120.826 121.223 -0.016 0.000 2.079 219 L HA -0.197 4.141 4.340 -0.004 0.000 0.210 219 L C 2.686 179.661 176.870 0.174 0.000 1.081 219 L CA 1.593 56.515 54.840 0.138 0.000 0.752 219 L CB -1.089 41.084 42.059 0.190 0.000 0.896 219 L HN 0.144 nan 8.230 nan 0.000 0.433 220 S N -0.758 115.026 115.700 0.140 0.000 2.382 220 S HA -0.130 4.338 4.470 -0.004 0.000 0.228 220 S C 2.070 176.742 174.600 0.119 0.000 1.027 220 S CA 1.046 59.336 58.200 0.150 0.000 0.991 220 S CB -0.138 63.098 63.200 0.060 0.000 0.823 220 S HN 0.550 nan 8.310 nan 0.000 0.469 221 A N 1.136 123.945 122.820 -0.018 0.000 1.930 221 A HA -0.095 4.222 4.320 -0.004 0.000 0.217 221 A C 1.964 179.552 177.584 0.007 0.000 1.175 221 A CA 1.803 53.800 52.037 -0.066 0.000 0.627 221 A CB -0.604 18.250 19.000 -0.244 0.000 0.815 221 A HN 0.472 nan 8.150 nan 0.000 0.443 222 E N -1.054 119.168 120.200 0.038 0.000 2.118 222 E HA -0.233 4.115 4.350 -0.004 0.000 0.195 222 E C 1.702 178.369 176.600 0.112 0.000 0.992 222 E CA 1.633 58.086 56.400 0.088 0.000 0.804 222 E CB -0.521 29.272 29.700 0.155 0.000 0.741 222 E HN 0.687 nan 8.360 nan 0.000 0.458 223 Y N 0.265 120.604 120.300 0.064 0.000 2.165 223 Y HA -0.177 4.370 4.550 -0.004 0.000 0.286 223 Y C 1.892 177.825 175.900 0.055 0.000 1.155 223 Y CA 2.010 60.157 58.100 0.078 0.000 1.164 223 Y CB -0.073 38.532 38.460 0.240 0.000 0.978 223 Y HN 0.074 nan 8.280 nan 0.000 0.513 224 I N -0.279 120.384 120.570 0.155 0.000 2.252 224 I HA -0.293 3.874 4.170 -0.004 0.000 0.245 224 I C 2.646 178.749 176.117 -0.024 0.000 1.102 224 I CA 1.120 62.454 61.300 0.057 0.000 1.385 224 I CB -0.691 37.361 38.000 0.086 0.000 1.064 224 I HN 0.305 nan 8.210 nan 0.000 0.414 225 A N 0.728 123.542 122.820 -0.009 0.000 1.933 225 A HA -0.217 4.100 4.320 -0.004 0.000 0.218 225 A C 2.085 179.648 177.584 -0.036 0.000 1.175 225 A CA 1.729 53.761 52.037 -0.009 0.000 0.628 225 A CB -0.667 18.342 19.000 0.015 0.000 0.814 225 A HN 0.406 nan 8.150 nan 0.000 0.444 226 N N 0.571 119.221 118.700 -0.084 0.000 2.166 226 N HA -0.125 4.612 4.740 -0.004 0.000 0.186 226 N C 1.768 177.182 175.510 -0.160 0.000 1.019 226 N CA 1.729 54.697 53.050 -0.135 0.000 0.856 226 N CB -0.287 38.060 38.487 -0.233 0.000 0.993 226 N HN 0.606 nan 8.380 nan 0.000 0.426 227 S N -1.263 114.319 115.700 -0.196 0.000 2.650 227 S HA 0.280 4.748 4.470 -0.004 0.000 0.219 227 S C 1.318 175.864 174.600 -0.090 0.000 0.960 227 S CA 0.611 58.710 58.200 -0.168 0.000 0.925 227 S CB 0.283 63.365 63.200 -0.198 0.000 0.775 227 S HN 0.433 nan 8.310 nan 0.000 0.525 228 G N 0.996 109.759 108.800 -0.061 0.000 2.253 228 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.209 228 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.209 228 G C -0.164 174.729 174.900 -0.012 0.000 0.997 228 G CA -0.177 44.905 45.100 -0.031 0.000 0.640 228 G HN 0.583 nan 8.290 nan 0.000 0.496 229 N N 1.295 119.988 118.700 -0.011 0.000 2.469 229 N HA 0.517 5.254 4.740 -0.004 0.000 0.253 229 N C 1.200 176.714 175.510 0.006 0.000 0.970 229 N CA 0.490 53.542 53.050 0.004 0.000 0.940 229 N CB 1.309 39.805 38.487 0.015 0.000 1.128 229 N HN 0.303 nan 8.380 nan 0.000 0.503 230 T N -0.378 114.183 114.554 0.012 0.000 3.069 230 T HA 0.200 4.548 4.350 -0.004 0.000 0.252 230 T C 0.390 175.089 174.700 -0.001 0.000 1.053 230 T CA 0.059 62.167 62.100 0.014 0.000 0.964 230 T CB -0.144 68.746 68.868 0.036 0.000 1.005 230 T HN 0.299 nan 8.240 nan 0.000 0.532 231 K N 1.956 122.353 120.400 -0.005 0.000 2.307 231 K HA 0.403 4.720 4.320 -0.004 0.000 0.240 231 K C -0.732 175.851 176.600 -0.029 0.000 1.214 231 K CA -0.101 56.175 56.287 -0.018 0.000 1.149 231 K CB -0.263 32.228 32.500 -0.015 0.000 1.668 231 K HN 0.467 nan 8.250 nan 0.000 0.314 232 I N 2.502 123.044 120.570 -0.048 0.000 2.354 232 I HA 0.332 4.499 4.170 -0.004 0.000 0.292 232 I C -0.081 175.988 176.117 -0.080 0.000 0.989 232 I CA -0.790 60.474 61.300 -0.060 0.000 1.188 232 I CB 1.402 39.353 38.000 -0.081 0.000 1.342 232 I HN 0.181 nan 8.210 nan 0.000 0.457 233 I N 6.968 127.506 120.570 -0.054 0.000 2.378 233 I HA 0.388 4.555 4.170 -0.004 0.000 0.291 233 I C -0.449 175.663 176.117 -0.008 0.000 0.992 233 I CA -0.550 60.723 61.300 -0.045 0.000 1.154 233 I CB 1.393 39.374 38.000 -0.031 0.000 1.315 233 I HN 0.317 nan 8.210 nan 0.000 0.448 234 L N 5.654 126.875 121.223 -0.004 0.000 2.343 234 L HA 0.558 4.896 4.340 -0.004 0.000 0.275 234 L C -0.490 176.497 176.870 0.195 0.000 1.056 234 L CA -0.572 54.327 54.840 0.099 0.000 0.804 234 L CB 1.869 43.888 42.059 -0.068 0.000 1.203 234 L HN 0.611 nan 8.230 nan 0.000 0.440 235 C N 2.334 121.819 119.300 0.309 0.000 2.446 235 C HA 0.422 4.880 4.460 -0.004 0.000 0.329 235 C C -0.172 174.883 174.990 0.109 0.000 1.166 235 C CA -0.636 58.485 59.018 0.172 0.000 1.341 235 C CB 1.116 28.916 27.740 0.100 0.000 1.970 235 C HN 0.868 nan 8.230 nan 0.000 0.452 236 E N 4.025 124.280 120.200 0.091 0.000 2.316 236 E HA 0.352 4.700 4.350 -0.004 0.000 0.275 236 E C 0.643 177.242 176.600 -0.002 0.000 1.029 236 E CA 0.372 56.777 56.400 0.010 0.000 0.871 236 E CB 0.535 30.266 29.700 0.052 0.000 1.022 236 E HN 0.714 nan 8.360 nan 0.000 0.418 237 R N 2.839 123.313 120.500 -0.044 0.000 2.541 237 R HA 0.269 4.606 4.340 -0.004 0.000 0.332 237 R C -0.473 175.831 176.300 0.006 0.000 0.951 237 R CA 0.606 56.704 56.100 -0.004 0.000 1.136 237 R CB 0.400 30.683 30.300 -0.027 0.000 1.449 237 R HN 0.797 nan 8.270 nan 0.000 0.531 238 G N 1.599 110.391 108.800 -0.014 0.000 2.650 238 G HA2 -0.108 3.850 3.960 -0.004 0.000 0.686 238 G HA3 -0.108 3.850 3.960 -0.004 0.000 0.686 238 G C -0.621 174.285 174.900 0.009 0.000 1.205 238 G CA -0.296 44.801 45.100 -0.004 0.000 0.781 238 G HN 0.255 nan 8.290 nan 0.000 0.648 239 I N -1.778 118.798 120.570 0.009 0.000 2.846 239 I HA 0.871 5.038 4.170 -0.004 0.000 0.307 239 I C 0.316 176.460 176.117 0.046 0.000 1.053 239 I CA -1.571 59.757 61.300 0.048 0.000 1.050 239 I CB 2.113 40.120 38.000 0.013 0.000 1.239 239 I HN 0.771 nan 8.210 nan 0.000 0.439 240 R N 2.315 122.886 120.500 0.119 0.000 2.340 240 R HA 0.520 4.858 4.340 -0.004 0.000 0.300 240 R C -0.305 176.009 176.300 0.024 0.000 1.069 240 R CA 0.319 56.459 56.100 0.067 0.000 0.984 240 R CB 0.857 31.260 30.300 0.171 0.000 1.003 240 R HN 1.028 nan 8.270 nan 0.000 0.459 241 T N 0.520 115.047 114.554 -0.045 0.000 2.550 241 T HA 0.279 4.626 4.350 -0.004 0.000 0.256 241 T C 0.744 175.418 174.700 -0.044 0.000 0.866 241 T CA -0.562 61.485 62.100 -0.088 0.000 1.163 241 T CB 0.118 68.802 68.868 -0.307 0.000 1.460 241 T HN 0.508 nan 8.240 nan 0.000 0.498 242 F N -0.116 119.842 119.950 0.014 0.000 2.698 242 F HA 0.520 5.045 4.527 -0.005 0.000 0.295 242 F C 0.682 176.485 175.800 0.004 0.000 1.124 242 F CA -0.625 57.381 58.000 0.009 0.000 1.426 242 F CB -0.619 38.387 39.000 0.009 0.000 1.120 242 F HN 0.479 nan 8.300 nan 0.000 0.583 243 E N 2.187 122.145 120.200 -0.403 0.000 2.392 243 E HA 0.364 4.711 4.350 -0.004 0.000 0.264 243 E C 0.880 177.430 176.600 -0.083 0.000 1.024 243 E CA 0.753 57.022 56.400 -0.218 0.000 0.903 243 E CB 1.313 30.813 29.700 -0.334 0.000 0.963 243 E HN 0.332 nan 8.360 nan 0.000 0.432 244 K N 2.904 123.291 120.400 -0.023 0.000 2.380 244 K HA 0.366 4.684 4.320 -0.004 0.000 0.198 244 K C 1.585 178.171 176.600 -0.023 0.000 1.070 244 K CA 0.720 56.997 56.287 -0.016 0.000 1.040 244 K CB -0.104 32.402 32.500 0.010 0.000 0.903 244 K HN 0.567 nan 8.250 nan 0.000 0.549 245 A N 1.500 124.306 122.820 -0.023 0.000 2.172 245 A HA 0.113 4.430 4.320 -0.004 0.000 0.216 245 A C 1.393 178.960 177.584 -0.028 0.000 1.154 245 A CA 1.623 53.648 52.037 -0.020 0.000 0.701 245 A CB -0.547 18.445 19.000 -0.014 0.000 0.789 245 A HN 0.636 nan 8.150 nan 0.000 0.465 246 T N -6.329 108.200 114.554 -0.041 0.000 2.906 246 T HA 0.627 4.974 4.350 -0.004 0.000 0.295 246 T C 0.932 175.603 174.700 -0.050 0.000 1.061 246 T CA 0.008 62.084 62.100 -0.041 0.000 1.000 246 T CB 1.674 70.514 68.868 -0.045 0.000 1.103 246 T HN 0.350 nan 8.240 nan 0.000 0.486 247 R N 1.935 122.409 120.500 -0.043 0.000 2.070 247 R HA 0.070 4.408 4.340 -0.004 0.000 0.233 247 R C 0.982 177.233 176.300 -0.082 0.000 1.137 247 R CA 1.474 57.539 56.100 -0.059 0.000 0.945 247 R CB -1.411 28.866 30.300 -0.037 0.000 0.845 247 R HN 0.826 nan 8.270 nan 0.000 0.430 248 N N -1.418 117.245 118.700 -0.060 0.000 2.469 248 N HA 0.292 5.029 4.740 -0.004 0.000 0.286 248 N C -1.312 174.166 175.510 -0.052 0.000 1.275 248 N CA -0.503 52.511 53.050 -0.060 0.000 0.790 248 N CB 1.972 40.438 38.487 -0.036 0.000 1.446 248 N HN 0.212 nan 8.380 nan 0.000 0.501 249 T N 1.464 115.982 114.554 -0.059 0.000 2.762 249 T HA 0.200 4.548 4.350 -0.004 0.000 0.303 249 T C 0.323 175.002 174.700 -0.035 0.000 0.977 249 T CA -0.451 61.611 62.100 -0.064 0.000 0.961 249 T CB 0.096 68.901 68.868 -0.105 0.000 0.944 249 T HN 0.216 nan 8.240 nan 0.000 0.481 250 L N 3.902 125.112 121.223 -0.020 0.000 2.559 250 L HA 0.143 4.480 4.340 -0.004 0.000 0.274 250 L C 0.359 177.226 176.870 -0.006 0.000 1.205 250 L CA 0.244 55.081 54.840 -0.005 0.000 0.907 250 L CB 0.236 42.300 42.059 0.007 0.000 1.153 250 L HN 0.485 nan 8.230 nan 0.000 0.490 251 D N 4.499 124.898 120.400 -0.001 0.000 2.557 251 D HA 0.048 4.686 4.640 -0.004 0.000 0.236 251 D C 1.090 177.402 176.300 0.019 0.000 1.154 251 D CA -0.245 53.759 54.000 0.005 0.000 0.985 251 D CB 0.120 40.922 40.800 0.003 0.000 1.010 251 D HN 0.547 nan 8.370 nan 0.000 0.516 252 I N 1.554 122.135 120.570 0.019 0.000 2.454 252 I HA -0.195 3.972 4.170 -0.004 0.000 0.254 252 I C 1.840 177.975 176.117 0.030 0.000 1.156 252 I CA 1.171 62.487 61.300 0.027 0.000 1.433 252 I CB -0.018 37.995 38.000 0.021 0.000 1.082 252 I HN 0.199 nan 8.210 nan 0.000 0.432 253 S N 0.538 116.255 115.700 0.028 0.000 2.419 253 S HA -0.111 4.356 4.470 -0.004 0.000 0.233 253 S C 2.193 176.819 174.600 0.043 0.000 1.016 253 S CA 0.981 59.201 58.200 0.032 0.000 0.974 253 S CB -0.497 62.721 63.200 0.031 0.000 0.786 253 S HN 0.642 nan 8.310 nan 0.000 0.492 254 A N 1.075 123.925 122.820 0.050 0.000 1.972 254 A HA -0.022 4.295 4.320 -0.004 0.000 0.219 254 A C 2.257 179.888 177.584 0.078 0.000 1.169 254 A CA 1.190 53.270 52.037 0.071 0.000 0.635 254 A CB -0.704 18.347 19.000 0.084 0.000 0.810 254 A HN 0.349 nan 8.150 nan 0.000 0.446 255 V N 1.134 121.088 119.914 0.066 0.000 2.223 255 V HA -0.151 3.966 4.120 -0.004 0.000 0.244 255 V C -0.027 176.094 176.094 0.045 0.000 1.045 255 V CA 2.443 64.780 62.300 0.062 0.000 1.000 255 V CB -1.495 30.358 31.823 0.049 0.000 0.635 255 V HN 0.445 nan 8.190 nan 0.000 0.445 256 P HA -0.128 nan 4.420 nan 0.000 0.218 256 P C 1.838 179.163 177.300 0.041 0.000 1.149 256 P CA 1.606 64.723 63.100 0.029 0.000 0.817 256 P CB -0.038 31.676 31.700 0.023 0.000 0.785 257 I N -0.559 120.039 120.570 0.047 0.000 2.226 257 I HA -0.204 3.964 4.170 -0.004 0.000 0.245 257 I C 2.572 178.721 176.117 0.052 0.000 1.100 257 I CA 1.372 62.704 61.300 0.053 0.000 1.374 257 I CB -0.485 37.549 38.000 0.057 0.000 1.057 257 I HN -0.165 nan 8.210 nan 0.000 0.413 258 I N 0.140 120.739 120.570 0.049 0.000 2.439 258 I HA -0.218 3.949 4.170 -0.004 0.000 0.251 258 I C 2.673 178.812 176.117 0.038 0.000 1.139 258 I CA 0.978 62.292 61.300 0.024 0.000 1.438 258 I CB -0.354 37.660 38.000 0.024 0.000 1.085 258 I HN 0.153 nan 8.210 nan 0.000 0.427 259 R N 0.564 121.103 120.500 0.065 0.000 2.081 259 R HA -0.153 4.185 4.340 -0.004 0.000 0.235 259 R C 2.599 178.951 176.300 0.088 0.000 1.131 259 R CA 1.446 57.602 56.100 0.093 0.000 0.960 259 R CB -0.208 30.135 30.300 0.073 0.000 0.856 259 R HN 0.156 nan 8.270 nan 0.000 0.436 260 K N 0.115 120.558 120.400 0.072 0.000 2.057 260 K HA -0.116 4.201 4.320 -0.004 0.000 0.206 260 K C 1.947 178.603 176.600 0.093 0.000 1.050 260 K CA 1.497 57.831 56.287 0.077 0.000 0.935 260 K CB -0.228 32.311 32.500 0.065 0.000 0.715 260 K HN 0.232 nan 8.250 nan 0.000 0.439 261 E N 0.546 120.799 120.200 0.088 0.000 2.170 261 E HA 0.074 4.421 4.350 -0.004 0.000 0.191 261 E C 0.698 177.369 176.600 0.117 0.000 0.981 261 E CA 0.518 56.991 56.400 0.121 0.000 0.830 261 E CB 0.250 30.027 29.700 0.129 0.000 0.775 261 E HN 0.240 nan 8.360 nan 0.000 0.470 262 S N -1.695 114.029 115.700 0.040 0.000 2.600 262 S HA 0.285 4.752 4.470 -0.004 0.000 0.300 262 S C 0.207 174.812 174.600 0.008 0.000 1.087 262 S CA -0.466 57.708 58.200 -0.043 0.000 0.965 262 S CB 0.589 63.662 63.200 -0.211 0.000 1.089 262 S HN 0.418 nan 8.310 nan 0.000 0.496 263 H N 2.220 121.310 119.070 0.033 0.000 2.553 263 H HA 0.478 5.032 4.556 -0.004 0.000 0.265 263 H C 0.190 175.499 175.328 -0.032 0.000 0.964 263 H CA -0.334 55.736 56.048 0.037 0.000 1.156 263 H CB -0.278 29.535 29.762 0.085 0.000 1.411 263 H HN 0.260 nan 8.280 nan 0.000 0.558 264 L N 3.196 124.207 121.223 -0.353 0.000 2.426 264 L HA 0.234 4.571 4.340 -0.004 0.000 0.271 264 L C -1.901 174.874 176.870 -0.160 0.000 1.169 264 L CA -2.219 52.463 54.840 -0.264 0.000 0.836 264 L CB 0.560 42.418 42.059 -0.334 0.000 1.112 264 L HN 0.158 nan 8.230 nan 0.000 0.465 265 P HA 0.095 nan 4.420 nan 0.000 0.268 265 P C -0.825 176.479 177.300 0.006 0.000 1.205 265 P CA -0.075 62.844 63.100 -0.301 0.000 0.771 265 P CB 1.274 32.788 31.700 -0.310 0.000 0.858 266 I N 3.646 124.407 120.570 0.318 0.000 2.468 266 I HA 0.278 4.446 4.170 -0.004 0.000 0.284 266 I C -0.988 175.252 176.117 0.206 0.000 1.038 266 I CA -0.959 60.476 61.300 0.225 0.000 1.083 266 I CB 0.720 38.835 38.000 0.191 0.000 1.223 266 I HN 0.168 nan 8.210 nan 0.000 0.443 267 L N 6.528 127.830 121.223 0.132 0.000 2.376 267 L HA 0.727 5.064 4.340 -0.004 0.000 0.267 267 L C -0.604 176.315 176.870 0.082 0.000 1.035 267 L CA -1.290 53.597 54.840 0.079 0.000 0.800 267 L CB 1.574 43.651 42.059 0.031 0.000 1.290 267 L HN 0.220 nan 8.230 nan 0.000 0.462 268 V N -0.222 119.729 119.914 0.062 0.000 2.604 268 V HA 0.237 4.354 4.120 -0.004 0.000 0.305 268 V C -0.883 175.252 176.094 0.067 0.000 1.043 268 V CA -0.519 61.824 62.300 0.072 0.000 0.888 268 V CB 1.989 33.864 31.823 0.086 0.000 0.995 268 V HN 0.645 nan 8.190 nan 0.000 0.429 269 D N 6.596 127.041 120.400 0.074 0.000 2.467 269 D HA 0.330 4.967 4.640 -0.004 0.000 0.220 269 D C -1.655 174.694 176.300 0.081 0.000 1.103 269 D CA -2.021 52.033 54.000 0.090 0.000 0.886 269 D CB 1.998 42.876 40.800 0.129 0.000 1.025 269 D HN 0.260 nan 8.370 nan 0.000 0.514 270 P HA 0.047 nan 4.420 nan 0.000 0.249 270 P C 0.685 178.007 177.300 0.037 0.000 1.229 270 P CA 0.150 63.285 63.100 0.058 0.000 0.788 270 P CB 0.693 32.434 31.700 0.068 0.000 1.072 271 S N -0.538 115.173 115.700 0.017 0.000 2.398 271 S HA -0.013 4.454 4.470 -0.004 0.000 0.220 271 S C 1.758 176.305 174.600 -0.088 0.000 1.046 271 S CA 0.657 58.822 58.200 -0.058 0.000 0.953 271 S CB -0.968 62.152 63.200 -0.134 0.000 0.856 271 S HN 0.307 nan 8.310 nan 0.000 0.506 272 H N 1.907 120.989 119.070 0.020 0.000 2.363 272 H HA -0.014 4.540 4.556 -0.004 0.000 0.301 272 H C 2.671 177.992 175.328 -0.012 0.000 1.074 272 H CA 1.589 57.638 56.048 0.002 0.000 1.354 272 H CB -0.069 29.694 29.762 0.002 0.000 1.397 272 H HN 0.434 nan 8.280 nan 0.000 0.516 273 S N -0.303 115.466 115.700 0.115 0.000 2.353 273 S HA -0.165 4.302 4.470 -0.004 0.000 0.222 273 S C 2.477 177.090 174.600 0.022 0.000 1.035 273 S CA 1.143 59.373 58.200 0.051 0.000 1.025 273 S CB -1.027 62.197 63.200 0.039 0.000 0.902 273 S HN 0.504 nan 8.310 nan 0.000 0.440 274 G N 0.846 109.658 108.800 0.019 0.000 2.394 274 G HA2 0.313 4.270 3.960 -0.004 0.000 0.215 274 G HA3 0.313 4.270 3.960 -0.004 0.000 0.215 274 G C 1.310 176.208 174.900 -0.003 0.000 1.165 274 G CA 0.455 45.558 45.100 0.004 0.000 0.784 274 G HN 1.596 nan 8.290 nan 0.000 0.535 275 G N -0.909 107.890 108.800 -0.003 0.000 2.155 275 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.257 275 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.257 275 G C 0.349 175.240 174.900 -0.016 0.000 0.983 275 G CA 0.578 45.672 45.100 -0.010 0.000 0.676 275 G HN 0.728 nan 8.290 nan 0.000 0.528 276 R N -1.122 119.370 120.500 -0.013 0.000 2.533 276 R HA 0.488 4.826 4.340 -0.004 0.000 0.288 276 R C 1.252 177.550 176.300 -0.003 0.000 1.039 276 R CA -0.697 55.397 56.100 -0.010 0.000 0.909 276 R CB 0.959 31.254 30.300 -0.007 0.000 1.195 276 R HN 0.127 nan 8.270 nan 0.000 0.438 277 R N 1.380 121.878 120.500 -0.003 0.000 2.119 277 R HA -0.204 4.134 4.340 -0.004 0.000 0.246 277 R C 0.904 177.215 176.300 0.017 0.000 1.146 277 R CA 2.520 58.626 56.100 0.011 0.000 0.962 277 R CB 0.064 30.368 30.300 0.008 0.000 0.863 277 R HN 0.648 nan 8.270 nan 0.000 0.442 278 D N -0.502 119.904 120.400 0.009 0.000 2.349 278 D HA -0.090 4.548 4.640 -0.004 0.000 0.224 278 D C 1.423 177.729 176.300 0.010 0.000 1.029 278 D CA 0.526 54.532 54.000 0.010 0.000 0.879 278 D CB 0.009 40.812 40.800 0.005 0.000 0.906 278 D HN 0.388 nan 8.370 nan 0.000 0.528 279 L N -0.338 120.891 121.223 0.010 0.000 2.638 279 L HA 0.149 4.487 4.340 -0.004 0.000 0.232 279 L C 2.114 178.994 176.870 0.017 0.000 1.099 279 L CA -0.105 54.741 54.840 0.010 0.000 0.883 279 L CB 0.479 42.541 42.059 0.005 0.000 1.136 279 L HN -0.124 nan 8.230 nan 0.000 0.492 280 V N 0.641 120.569 119.914 0.024 0.000 2.295 280 V HA -0.285 3.832 4.120 -0.004 0.000 0.246 280 V C 2.300 178.416 176.094 0.036 0.000 1.049 280 V CA 1.989 64.311 62.300 0.037 0.000 1.024 280 V CB -0.146 31.709 31.823 0.053 0.000 0.648 280 V HN 0.314 nan 8.190 nan 0.000 0.447 281 I N -0.170 120.416 120.570 0.026 0.000 2.202 281 I HA -0.126 4.042 4.170 -0.004 0.000 0.242 281 I C -0.173 175.947 176.117 0.006 0.000 1.091 281 I CA 1.504 62.811 61.300 0.011 0.000 1.368 281 I CB -1.367 36.635 38.000 0.003 0.000 1.058 281 I HN 0.360 nan 8.210 nan 0.000 0.410 282 P HA -0.145 nan 4.420 nan 0.000 0.216 282 P C 1.892 179.196 177.300 0.008 0.000 1.150 282 P CA 1.452 64.553 63.100 0.002 0.000 0.837 282 P CB 0.011 31.713 31.700 0.002 0.000 0.786 283 L N -1.393 119.841 121.223 0.018 0.000 2.156 283 L HA -0.098 4.239 4.340 -0.004 0.000 0.208 283 L C 2.329 179.226 176.870 0.046 0.000 1.095 283 L CA 1.245 56.102 54.840 0.028 0.000 0.770 283 L CB -0.922 41.156 42.059 0.032 0.000 0.914 283 L HN -0.018 nan 8.230 nan 0.000 0.439 284 S N -0.313 115.418 115.700 0.052 0.000 2.368 284 S HA -0.124 4.343 4.470 -0.004 0.000 0.225 284 S C 2.059 176.686 174.600 0.045 0.000 1.030 284 S CA 1.024 59.276 58.200 0.086 0.000 0.999 284 S CB -0.150 63.098 63.200 0.080 0.000 0.844 284 S HN 0.357 nan 8.310 nan 0.000 0.459 285 R N 1.195 121.692 120.500 -0.003 0.000 2.073 285 R HA -0.049 4.289 4.340 -0.004 0.000 0.234 285 R C 2.606 178.883 176.300 -0.038 0.000 1.134 285 R CA 1.384 57.456 56.100 -0.046 0.000 0.952 285 R CB -0.605 29.671 30.300 -0.041 0.000 0.850 285 R HN 0.413 nan 8.270 nan 0.000 0.433 286 A N 1.212 124.027 122.820 -0.008 0.000 1.972 286 A HA -0.111 4.206 4.320 -0.004 0.000 0.219 286 A C 2.354 179.948 177.584 0.016 0.000 1.169 286 A CA 1.669 53.705 52.037 -0.001 0.000 0.635 286 A CB -0.513 18.492 19.000 0.008 0.000 0.810 286 A HN 0.421 nan 8.150 nan 0.000 0.446 287 A N -0.126 122.724 122.820 0.051 0.000 1.858 287 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 287 A C 2.199 179.854 177.584 0.118 0.000 1.190 287 A CA 1.506 53.608 52.037 0.108 0.000 0.617 287 A CB -0.609 18.499 19.000 0.181 0.000 0.827 287 A HN 0.601 nan 8.150 nan 0.000 0.443 288 I N -0.721 119.870 120.570 0.035 0.000 2.315 288 I HA -0.193 3.975 4.170 -0.004 0.000 0.248 288 I C 2.612 178.650 176.117 -0.131 0.000 1.117 288 I CA 1.223 62.410 61.300 -0.188 0.000 1.404 288 I CB -0.135 37.392 38.000 -0.787 0.000 1.071 288 I HN 0.338 nan 8.210 nan 0.000 0.419 289 A N -0.225 122.538 122.820 -0.096 0.000 1.898 289 A HA -0.180 4.138 4.320 -0.004 0.000 0.216 289 A C 2.351 179.911 177.584 -0.040 0.000 1.181 289 A CA 1.769 53.763 52.037 -0.071 0.000 0.620 289 A CB -1.067 17.899 19.000 -0.056 0.000 0.819 289 A HN 0.343 nan 8.150 nan 0.000 0.442 290 V N -0.967 118.936 119.914 -0.017 0.000 3.217 290 V HA 0.268 4.385 4.120 -0.004 0.000 0.264 290 V C 1.476 177.562 176.094 -0.014 0.000 1.135 290 V CA 1.830 64.126 62.300 -0.007 0.000 1.142 290 V CB 0.013 31.841 31.823 0.008 0.000 0.754 290 V HN 1.236 nan 8.190 nan 0.000 0.484 291 G N -1.087 107.700 108.800 -0.022 0.000 2.183 291 G HA2 -0.033 3.924 3.960 -0.004 0.000 0.168 291 G HA3 -0.033 3.924 3.960 -0.004 0.000 0.168 291 G C 0.249 175.080 174.900 -0.115 0.000 1.008 291 G CA 0.030 45.093 45.100 -0.061 0.000 0.677 291 G HN 1.150 nan 8.290 nan 0.000 0.498 292 A N 0.228 123.048 122.820 0.001 0.000 2.520 292 A HA 0.499 4.817 4.320 -0.004 0.000 0.235 292 A C 1.123 178.735 177.584 0.046 0.000 1.065 292 A CA 0.640 52.694 52.037 0.030 0.000 0.764 292 A CB 0.039 19.132 19.000 0.156 0.000 1.002 292 A HN 0.449 nan 8.150 nan 0.000 0.502 293 H N 0.989 120.132 119.070 0.122 0.000 2.551 293 H HA 0.242 4.796 4.556 -0.005 0.000 0.266 293 H C 1.103 176.358 175.328 -0.121 0.000 0.977 293 H CA 1.141 57.244 56.048 0.090 0.000 1.163 293 H CB 0.311 30.106 29.762 0.055 0.000 1.381 293 H HN 0.906 nan 8.280 nan 0.000 0.581 294 G N 0.428 109.067 108.800 -0.270 0.000 2.320 294 G HA2 0.381 4.338 3.960 -0.004 0.000 0.296 294 G HA3 0.381 4.338 3.960 -0.004 0.000 0.296 294 G C -1.535 173.039 174.900 -0.543 0.000 1.306 294 G CA -0.500 44.061 45.100 -0.898 0.000 0.836 294 G HN 0.157 nan 8.290 nan 0.000 0.517 295 I N -2.123 118.168 120.570 -0.465 0.000 2.769 295 I HA 0.819 4.987 4.170 -0.004 0.000 0.298 295 I C -1.219 174.876 176.117 -0.037 0.000 1.128 295 I CA -1.325 59.905 61.300 -0.117 0.000 1.031 295 I CB 2.617 40.636 38.000 0.031 0.000 1.235 295 I HN 0.624 nan 8.210 nan 0.000 0.423 296 I N 5.403 125.992 120.570 0.032 0.000 2.382 296 I HA 0.584 4.751 4.170 -0.004 0.000 0.285 296 I C -1.308 174.865 176.117 0.094 0.000 1.007 296 I CA -0.636 60.703 61.300 0.064 0.000 1.142 296 I CB 1.303 39.343 38.000 0.066 0.000 1.289 296 I HN 0.447 nan 8.210 nan 0.000 0.453 297 V N 6.592 126.583 119.914 0.128 0.000 2.628 297 V HA 0.403 4.520 4.120 -0.004 0.000 0.306 297 V C -0.304 175.860 176.094 0.116 0.000 1.045 297 V CA -0.759 61.634 62.300 0.155 0.000 0.905 297 V CB 1.977 33.978 31.823 0.297 0.000 0.997 297 V HN 0.640 nan 8.190 nan 0.000 0.436 298 E N 2.412 122.655 120.200 0.071 0.000 2.200 298 E HA 0.576 4.924 4.350 -0.004 0.000 0.283 298 E C -1.246 175.404 176.600 0.083 0.000 1.015 298 E CA -0.331 56.095 56.400 0.043 0.000 0.819 298 E CB 1.943 31.626 29.700 -0.028 0.000 1.081 298 E HN 0.441 nan 8.360 nan 0.000 0.397 299 V N 3.391 123.341 119.914 0.060 0.000 2.709 299 V HA 0.335 4.453 4.120 -0.004 0.000 0.308 299 V C -0.523 175.656 176.094 0.141 0.000 1.062 299 V CA -0.868 61.485 62.300 0.089 0.000 0.901 299 V CB 1.893 33.670 31.823 -0.078 0.000 1.003 299 V HN 0.678 nan 8.190 nan 0.000 0.425 300 H N 5.685 124.785 119.070 0.050 0.000 2.865 300 H HA 0.398 4.952 4.556 -0.005 0.000 0.362 300 H C -2.331 172.876 175.328 -0.201 0.000 1.114 300 H CA -1.606 54.424 56.048 -0.030 0.000 1.208 300 H CB 3.536 33.269 29.762 -0.049 0.000 1.727 300 H HN 0.340 nan 8.280 nan 0.000 0.534 301 P HA -0.086 nan 4.420 nan 0.000 0.215 301 P C -0.361 176.750 177.300 -0.316 0.000 1.153 301 P CA 1.206 63.824 63.100 -0.803 0.000 0.853 301 P CB 0.784 32.058 31.700 -0.709 0.000 0.788 302 E N -0.461 119.821 120.200 0.135 0.000 2.873 302 E HA 0.157 4.504 4.350 -0.004 0.000 0.232 302 E C -1.883 174.617 176.600 -0.167 0.000 1.123 302 E CA -1.920 54.475 56.400 -0.007 0.000 0.809 302 E CB 1.333 31.014 29.700 -0.031 0.000 1.366 302 E HN 0.170 nan 8.360 nan 0.000 0.400 303 P HA -0.224 nan 4.420 nan 0.000 0.216 303 P C 0.878 178.004 177.300 -0.290 0.000 1.150 303 P CA 1.266 64.181 63.100 -0.309 0.000 0.843 303 P CB 0.441 32.072 31.700 -0.116 0.000 0.787 304 E N 0.161 120.250 120.200 -0.184 0.000 2.153 304 E HA -0.136 4.212 4.350 -0.004 0.000 0.194 304 E C 2.017 178.526 176.600 -0.150 0.000 0.988 304 E CA 1.521 57.838 56.400 -0.138 0.000 0.811 304 E CB -0.310 29.334 29.700 -0.092 0.000 0.746 304 E HN 0.289 nan 8.360 nan 0.000 0.466 305 K N 0.586 120.876 120.400 -0.182 0.000 2.410 305 K HA 0.450 4.767 4.320 -0.004 0.000 0.200 305 K C 0.382 176.868 176.600 -0.190 0.000 1.023 305 K CA 0.506 56.710 56.287 -0.138 0.000 1.149 305 K CB 0.174 32.628 32.500 -0.076 0.000 0.859 305 K HN 0.171 nan 8.250 nan 0.000 0.514 306 A N 0.540 123.133 122.820 -0.377 0.000 2.425 306 A HA 0.501 4.818 4.320 -0.004 0.000 0.249 306 A C 1.265 178.769 177.584 -0.133 0.000 1.084 306 A CA -0.450 51.343 52.037 -0.406 0.000 0.781 306 A CB 0.278 18.905 19.000 -0.622 0.000 1.019 306 A HN 0.254 nan 8.150 nan 0.000 0.490 307 L N 1.696 122.902 121.223 -0.028 0.000 2.083 307 L HA -0.007 4.330 4.340 -0.004 0.000 0.209 307 L C 1.459 178.321 176.870 -0.013 0.000 1.083 307 L CA 2.334 57.170 54.840 -0.007 0.000 0.752 307 L CB -0.505 41.568 42.059 0.023 0.000 0.899 307 L HN 0.713 nan 8.230 nan 0.000 0.433 308 S N -1.347 114.350 115.700 -0.005 0.000 2.547 308 S HA 0.369 4.836 4.470 -0.004 0.000 0.281 308 S C -0.701 173.896 174.600 -0.005 0.000 1.118 308 S CA -0.747 57.456 58.200 0.004 0.000 0.947 308 S CB 0.809 64.027 63.200 0.031 0.000 1.053 308 S HN 0.317 nan 8.310 nan 0.000 0.482 309 D N 2.524 122.919 120.400 -0.009 0.000 2.772 309 D HA -0.141 4.497 4.640 -0.004 0.000 0.233 309 D C 1.108 177.378 176.300 -0.051 0.000 1.143 309 D CA 1.259 55.248 54.000 -0.019 0.000 0.700 309 D CB -1.257 39.541 40.800 -0.004 0.000 1.076 309 D HN 0.765 nan 8.370 nan 0.000 0.430 310 G N 0.625 109.377 108.800 -0.079 0.000 2.440 310 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.218 310 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.218 310 G C 1.446 176.297 174.900 -0.083 0.000 1.154 310 G CA 1.323 46.349 45.100 -0.123 0.000 0.767 310 G HN 0.454 nan 8.290 nan 0.000 0.552 311 K N 0.204 120.568 120.400 -0.060 0.000 2.103 311 K HA -0.153 4.164 4.320 -0.004 0.000 0.207 311 K C 2.508 179.086 176.600 -0.036 0.000 1.048 311 K CA 1.598 57.858 56.287 -0.044 0.000 0.930 311 K CB -0.145 32.334 32.500 -0.035 0.000 0.716 311 K HN 0.431 nan 8.250 nan 0.000 0.444 312 Q N 0.003 119.777 119.800 -0.044 0.000 2.389 312 Q HA 0.061 4.399 4.340 -0.004 0.000 0.204 312 Q C -0.009 175.972 176.000 -0.031 0.000 0.944 312 Q CA 0.116 55.890 55.803 -0.049 0.000 0.908 312 Q CB 0.608 29.289 28.738 -0.095 0.000 1.002 312 Q HN 0.071 nan 8.270 nan 0.000 0.493 313 S N 1.140 116.828 115.700 -0.021 0.000 2.523 313 S HA 0.271 4.738 4.470 -0.004 0.000 0.275 313 S C 0.023 174.656 174.600 0.055 0.000 1.281 313 S CA -0.467 57.746 58.200 0.022 0.000 1.050 313 S CB 0.718 63.938 63.200 0.035 0.000 0.937 313 S HN 0.193 nan 8.310 nan 0.000 0.492 314 L N 3.309 124.600 121.223 0.113 0.000 2.417 314 L HA 0.258 4.595 4.340 -0.004 0.000 0.268 314 L C 0.640 177.610 176.870 0.167 0.000 1.158 314 L CA -0.744 54.189 54.840 0.155 0.000 0.819 314 L CB 0.374 42.587 42.059 0.256 0.000 1.112 314 L HN 0.661 nan 8.230 nan 0.000 0.458 315 D N 0.477 120.959 120.400 0.136 0.000 2.478 315 D HA 0.069 4.707 4.640 -0.004 0.000 0.274 315 D C 0.863 177.321 176.300 0.264 0.000 1.234 315 D CA -0.314 53.747 54.000 0.101 0.000 1.069 315 D CB 0.356 41.155 40.800 -0.002 0.000 1.113 315 D HN 0.178 nan 8.370 nan 0.000 0.571 316 F N -0.240 119.615 119.950 -0.159 0.000 2.146 316 F HA 0.018 4.543 4.527 -0.003 0.000 0.298 316 F C 2.896 178.700 175.800 0.006 0.000 1.096 316 F CA 1.512 59.291 58.000 -0.368 0.000 1.275 316 F CB -1.554 36.910 39.000 -0.894 0.000 1.008 316 F HN 0.643 nan 8.300 nan 0.000 0.480 317 E N 0.484 120.803 120.200 0.198 0.000 2.051 317 E HA -0.179 4.168 4.350 -0.004 0.000 0.192 317 E C 2.119 178.832 176.600 0.188 0.000 0.991 317 E CA 1.520 58.022 56.400 0.170 0.000 0.799 317 E CB -1.036 28.721 29.700 0.095 0.000 0.748 317 E HN 0.139 nan 8.360 nan 0.000 0.449 318 L N -0.519 120.814 121.223 0.182 0.000 2.017 318 L HA -0.005 4.332 4.340 -0.004 0.000 0.208 318 L C 2.512 179.505 176.870 0.205 0.000 1.073 318 L CA 2.020 56.956 54.840 0.160 0.000 0.745 318 L CB -1.308 40.836 42.059 0.142 0.000 0.894 318 L HN 0.539 nan 8.230 nan 0.000 0.432 319 F N 0.634 120.692 119.950 0.179 0.000 2.171 319 F HA -0.255 4.270 4.527 -0.004 0.000 0.300 319 F C 2.584 178.480 175.800 0.161 0.000 1.090 319 F CA 1.879 59.993 58.000 0.190 0.000 1.293 319 F CB -0.115 39.059 39.000 0.290 0.000 1.013 319 F HN 0.061 nan 8.300 nan 0.000 0.486 320 K N 0.525 121.140 120.400 0.359 0.000 2.026 320 K HA -0.281 4.037 4.320 -0.004 0.000 0.208 320 K C 2.241 178.851 176.600 0.016 0.000 1.048 320 K CA 1.922 58.321 56.287 0.188 0.000 0.929 320 K CB -0.437 32.225 32.500 0.270 0.000 0.713 320 K HN 0.467 nan 8.250 nan 0.000 0.439 321 E N 0.503 120.725 120.200 0.036 0.000 2.077 321 E HA -0.224 4.123 4.350 -0.004 0.000 0.193 321 E C 2.101 178.660 176.600 -0.068 0.000 0.989 321 E CA 1.116 57.512 56.400 -0.007 0.000 0.800 321 E CB -0.113 29.597 29.700 0.018 0.000 0.746 321 E HN 0.289 nan 8.360 nan 0.000 0.452 322 L N 0.687 121.839 121.223 -0.119 0.000 1.989 322 L HA -0.168 4.170 4.340 -0.004 0.000 0.211 322 L C 2.304 179.031 176.870 -0.238 0.000 1.071 322 L CA 1.638 56.366 54.840 -0.186 0.000 0.749 322 L CB -0.779 41.122 42.059 -0.264 0.000 0.890 322 L HN 0.055 nan 8.230 nan 0.000 0.431 323 V N -0.102 119.590 119.914 -0.370 0.000 2.469 323 V HA -0.332 3.785 4.120 -0.004 0.000 0.251 323 V C 2.643 178.651 176.094 -0.143 0.000 1.064 323 V CA 2.040 64.173 62.300 -0.278 0.000 1.066 323 V CB -0.805 30.832 31.823 -0.309 0.000 0.667 323 V HN 0.600 nan 8.190 nan 0.000 0.461 324 Q N -0.347 119.384 119.800 -0.115 0.000 2.050 324 Q HA -0.232 4.105 4.340 -0.004 0.000 0.202 324 Q C 2.322 178.278 176.000 -0.074 0.000 0.980 324 Q CA 1.875 57.635 55.803 -0.073 0.000 0.840 324 Q CB -0.173 28.536 28.738 -0.048 0.000 0.898 324 Q HN 0.705 nan 8.270 nan 0.000 0.424 325 E N -0.172 119.979 120.200 -0.082 0.000 2.152 325 E HA -0.122 4.225 4.350 -0.004 0.000 0.192 325 E C 2.025 178.560 176.600 -0.108 0.000 0.983 325 E CA 0.641 56.992 56.400 -0.081 0.000 0.818 325 E CB 0.066 29.724 29.700 -0.071 0.000 0.758 325 E HN 0.333 nan 8.360 nan 0.000 0.467 326 M N 0.854 120.380 119.600 -0.123 0.000 2.117 326 M HA -0.132 4.345 4.480 -0.004 0.000 0.262 326 M C 1.978 178.181 176.300 -0.161 0.000 1.065 326 M CA 1.493 56.686 55.300 -0.178 0.000 1.114 326 M CB -0.720 31.813 32.600 -0.112 0.000 1.361 326 M HN -0.018 nan 8.290 nan 0.000 0.408 327 K N -0.157 120.185 120.400 -0.096 0.000 2.097 327 K HA -0.145 4.173 4.320 -0.004 0.000 0.206 327 K C 2.340 178.895 176.600 -0.076 0.000 1.049 327 K CA 1.366 57.611 56.287 -0.070 0.000 0.933 327 K CB -0.137 32.336 32.500 -0.046 0.000 0.717 327 K HN 0.107 nan 8.250 nan 0.000 0.442 328 K N 1.138 121.491 120.400 -0.078 0.000 2.148 328 K HA 0.002 4.319 4.320 -0.004 0.000 0.204 328 K C 1.947 178.497 176.600 -0.083 0.000 1.050 328 K CA 0.726 56.972 56.287 -0.068 0.000 0.942 328 K CB -0.325 32.140 32.500 -0.059 0.000 0.724 328 K HN 0.209 nan 8.250 nan 0.000 0.446 329 L N -0.371 120.783 121.223 -0.115 0.000 2.162 329 L HA 0.181 4.518 4.340 -0.004 0.000 0.205 329 L C 2.768 179.551 176.870 -0.145 0.000 1.086 329 L CA 1.067 55.827 54.840 -0.133 0.000 0.778 329 L CB -0.487 41.469 42.059 -0.172 0.000 0.928 329 L HN 0.360 nan 8.230 nan 0.000 0.446 330 A N -0.081 122.640 122.820 -0.165 0.000 2.019 330 A HA -0.210 4.107 4.320 -0.004 0.000 0.219 330 A C 1.736 179.266 177.584 -0.089 0.000 1.164 330 A CA 1.838 53.788 52.037 -0.145 0.000 0.644 330 A CB -0.381 18.543 19.000 -0.127 0.000 0.805 330 A HN 0.327 nan 8.150 nan 0.000 0.449 331 D N -0.204 120.152 120.400 -0.074 0.000 2.194 331 D HA 0.096 4.734 4.640 -0.004 0.000 0.204 331 D C 2.022 178.291 176.300 -0.052 0.000 0.964 331 D CA 1.277 55.245 54.000 -0.054 0.000 0.846 331 D CB -0.206 40.567 40.800 -0.044 0.000 0.962 331 D HN 0.428 nan 8.370 nan 0.000 0.490 332 A N -0.194 122.590 122.820 -0.059 0.000 2.072 332 A HA 0.096 4.414 4.320 -0.004 0.000 0.216 332 A C 1.859 179.411 177.584 -0.054 0.000 1.156 332 A CA 0.418 52.424 52.037 -0.052 0.000 0.701 332 A CB -0.208 18.761 19.000 -0.052 0.000 0.816 332 A HN 0.191 nan 8.150 nan 0.000 0.458 333 L N -1.114 120.068 121.223 -0.067 0.000 2.640 333 L HA 0.281 4.618 4.340 -0.004 0.000 0.230 333 L C 1.416 178.252 176.870 -0.057 0.000 1.123 333 L CA 0.483 55.284 54.840 -0.065 0.000 0.900 333 L CB 0.097 42.104 42.059 -0.086 0.000 1.146 333 L HN 0.447 nan 8.230 nan 0.000 0.484 334 G N 1.557 110.324 108.800 -0.055 0.000 2.323 334 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.292 334 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.292 334 G C 0.103 174.967 174.900 -0.059 0.000 1.040 334 G CA 0.476 45.545 45.100 -0.051 0.000 0.942 334 G HN 0.279 nan 8.290 nan 0.000 0.506 335 V N -3.617 116.260 119.914 -0.062 0.000 3.019 335 V HA 0.951 5.069 4.120 -0.004 0.000 0.317 335 V C 0.025 176.092 176.094 -0.046 0.000 1.094 335 V CA -1.735 60.531 62.300 -0.056 0.000 1.000 335 V CB 2.140 33.950 31.823 -0.021 0.000 1.060 335 V HN 0.377 nan 8.190 nan 0.000 0.443 336 K N 2.081 122.448 120.400 -0.054 0.000 2.316 336 K HA 0.590 4.907 4.320 -0.004 0.000 0.267 336 K C -0.978 175.715 176.600 0.156 0.000 1.025 336 K CA -0.420 55.865 56.287 -0.004 0.000 0.896 336 K CB 0.952 33.374 32.500 -0.130 0.000 1.124 336 K HN 0.709 nan 8.250 nan 0.000 0.451 337 V N 5.829 125.834 119.914 0.151 0.000 2.572 337 V HA 0.266 4.383 4.120 -0.004 0.000 0.291 337 V C 0.252 176.468 176.094 0.204 0.000 1.039 337 V CA -0.205 62.230 62.300 0.224 0.000 1.055 337 V CB 0.405 32.322 31.823 0.157 0.000 0.969 337 V HN 1.056 nan 8.190 nan 0.000 0.482 338 N N 0.000 118.827 118.700 0.211 0.000 1.763 338 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 338 N CA 0.000 53.140 53.050 0.151 0.000 0.885 338 N CB 0.000 38.587 38.487 0.167 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667