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 3bsm_1_C DATA FIRST_RESID 3 DATA SEQUENCE LKIRDAYTIV TCPGRNFVTL KIVTESGTHG IGDATLNGRE MAVAAYLDEH DATA SEQUENCE VVPALIGRDA GRIEDTWQYL YRGAYWRRGP VTMTAIAAVD MALWDIKAKA DATA SEQUENCE AGMPLYQLLG GKSRERVMTY AHCTGQTIED CLGEVARHVE LGYRAVRVQS DATA SEQUENCE GVPGXXXXXX XXXXXXXXXX XXXXXXXXXX XXSTEKYLNH APKLFAAVRE DATA SEQUENCE RFGDDLHVLH DVHHRLTPIE AARLGKAVEP YHLFWLEDCV PAENQESLRL DATA SEQUENCE IREHTTTPLA IGEVFNSIHD CRELIQNQWI DYIRMPLTHG GGITAMRRVA DATA SEQUENCE DLASLYHVRT GFHGPTDLSP VCLGAAIHFD TWVPNFGIQE HMPHTDETDA DATA SEQUENCE VFPHDYRFED GHFLAGESPG HGVDIDEELA AKYPYE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.854 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 3 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 4 K N 2.230 122.618 120.400 -0.021 0.000 2.276 4 K HA 0.523 4.843 4.320 -0.000 0.000 0.259 4 K C 0.052 176.649 176.600 -0.006 0.000 1.001 4 K CA -0.386 55.891 56.287 -0.018 0.000 0.927 4 K CB 1.678 34.169 32.500 -0.015 0.000 0.969 4 K HN 0.520 nan 8.250 nan 0.000 0.490 5 I N 3.759 124.327 120.570 -0.003 0.000 2.363 5 I HA 0.017 4.186 4.170 -0.000 0.000 0.292 5 I C 1.312 177.443 176.117 0.024 0.000 1.075 5 I CA -0.065 61.243 61.300 0.014 0.000 1.333 5 I CB 0.600 38.610 38.000 0.016 0.000 1.415 5 I HN 0.616 nan 8.210 nan 0.000 0.502 6 R N 3.274 123.795 120.500 0.035 0.000 2.140 6 R HA 0.242 4.582 4.340 -0.000 0.000 0.213 6 R C -0.162 176.172 176.300 0.057 0.000 1.059 6 R CA 0.339 56.462 56.100 0.038 0.000 1.000 6 R CB 0.006 30.327 30.300 0.035 0.000 0.910 6 R HN 0.485 nan 8.270 nan 0.000 0.455 7 D N -1.016 119.434 120.400 0.084 0.000 2.736 7 D HA 0.678 5.318 4.640 -0.000 0.000 0.223 7 D C -1.894 174.504 176.300 0.164 0.000 1.231 7 D CA -0.407 53.671 54.000 0.130 0.000 0.818 7 D CB 2.241 43.133 40.800 0.152 0.000 1.587 7 D HN 0.269 nan 8.370 nan 0.000 0.463 8 A N 1.708 124.652 122.820 0.206 0.000 2.517 8 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 8 A C -1.874 175.854 177.584 0.241 0.000 1.050 8 A CA -0.753 51.364 52.037 0.133 0.000 0.694 8 A CB 0.868 19.909 19.000 0.067 0.000 1.277 8 A HN 0.670 nan 8.150 nan 0.000 0.400 9 Y N -1.262 119.060 120.300 0.037 0.000 2.656 9 Y HA 0.785 5.335 4.550 -0.000 0.000 0.334 9 Y C -0.058 175.868 175.900 0.044 0.000 1.179 9 Y CA -0.635 57.484 58.100 0.032 0.000 1.050 9 Y CB 0.542 39.014 38.460 0.019 0.000 1.308 9 Y HN 0.892 nan 8.280 nan 0.000 0.456 10 T N 0.047 114.689 114.554 0.148 0.000 2.934 10 T HA 0.819 5.169 4.350 -0.000 0.000 0.283 10 T C -0.621 174.174 174.700 0.159 0.000 1.005 10 T CA -0.594 61.559 62.100 0.088 0.000 1.041 10 T CB 1.240 70.157 68.868 0.083 0.000 1.042 10 T HN 0.679 nan 8.240 nan 0.000 0.505 11 I N 1.723 122.369 120.570 0.128 0.000 2.500 11 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 11 I C -0.830 175.384 176.117 0.161 0.000 1.063 11 I CA -1.250 60.144 61.300 0.157 0.000 1.062 11 I CB 2.170 40.259 38.000 0.148 0.000 1.223 11 I HN 0.489 nan 8.210 nan 0.000 0.435 12 V N 6.277 126.280 119.914 0.149 0.000 2.347 12 V HA 0.633 4.753 4.120 -0.000 0.000 0.280 12 V C -0.324 175.902 176.094 0.220 0.000 1.021 12 V CA 0.279 62.684 62.300 0.175 0.000 0.847 12 V CB 1.725 33.601 31.823 0.089 0.000 0.990 12 V HN 0.844 nan 8.190 nan 0.000 0.444 13 T N 4.809 119.529 114.554 0.275 0.000 2.901 13 T HA 0.401 4.750 4.350 -0.000 0.000 0.293 13 T C -0.629 174.243 174.700 0.287 0.000 1.084 13 T CA -0.310 61.954 62.100 0.273 0.000 1.008 13 T CB 1.553 70.558 68.868 0.228 0.000 1.170 13 T HN 0.846 nan 8.240 nan 0.000 0.509 14 C N 5.181 124.627 119.300 0.244 0.000 3.206 14 C HA 0.504 4.964 4.460 -0.000 0.000 0.206 14 C C -2.266 172.742 174.990 0.030 0.000 1.836 14 C CA -1.420 57.678 59.018 0.134 0.000 1.382 14 C CB -0.097 27.695 27.740 0.086 0.000 2.405 14 C HN 0.681 nan 8.230 nan 0.000 0.516 15 P HA 0.265 nan 4.420 nan 0.000 0.232 15 P C 0.962 178.159 177.300 -0.172 0.000 1.738 15 P CA 1.717 64.475 63.100 -0.570 0.000 0.948 15 P CB -0.398 30.925 31.700 -0.628 0.000 1.943 16 G N 1.086 109.841 108.800 -0.074 0.000 2.796 16 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.198 16 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.198 16 G C 0.068 174.943 174.900 -0.041 0.000 1.062 16 G CA -0.102 44.991 45.100 -0.012 0.000 0.752 16 G HN 0.669 nan 8.290 nan 0.000 0.487 17 R N -0.362 120.074 120.500 -0.106 0.000 2.733 17 R HA 0.618 4.958 4.340 -0.000 0.000 0.272 17 R C -1.268 174.792 176.300 -0.400 0.000 1.029 17 R CA -0.961 54.987 56.100 -0.253 0.000 0.888 17 R CB 0.139 30.242 30.300 -0.328 0.000 1.251 17 R HN 0.036 nan 8.270 nan 0.000 0.464 18 N N 0.476 118.975 118.700 -0.335 0.000 2.492 18 N HA 0.250 4.990 4.740 -0.000 0.000 0.262 18 N C -1.233 174.025 175.510 -0.420 0.000 1.202 18 N CA 0.525 53.467 53.050 -0.180 0.000 0.926 18 N CB 0.283 38.805 38.487 0.059 0.000 1.078 18 N HN 0.281 nan 8.380 nan 0.000 0.454 19 F N 0.137 120.197 119.950 0.183 0.000 2.581 19 F HA 0.344 4.871 4.527 0.000 0.000 0.311 19 F C -0.192 175.712 175.800 0.174 0.000 1.113 19 F CA -0.845 57.251 58.000 0.159 0.000 0.935 19 F CB 1.463 40.589 39.000 0.211 0.000 1.232 19 F HN -0.011 nan 8.300 nan 0.000 0.445 20 V N 2.350 122.460 119.914 0.327 0.000 2.495 20 V HA 0.703 4.823 4.120 -0.000 0.000 0.298 20 V C -0.425 175.786 176.094 0.195 0.000 1.031 20 V CA -0.487 61.941 62.300 0.214 0.000 0.871 20 V CB 1.977 33.877 31.823 0.127 0.000 0.988 20 V HN 0.825 nan 8.190 nan 0.000 0.432 21 T N 5.506 120.169 114.554 0.182 0.000 2.876 21 T HA 0.647 4.996 4.350 -0.000 0.000 0.289 21 T C -0.953 173.790 174.700 0.071 0.000 1.014 21 T CA -0.412 61.776 62.100 0.148 0.000 0.986 21 T CB 1.858 70.872 68.868 0.244 0.000 1.021 21 T HN 0.454 nan 8.240 nan 0.000 0.458 22 L N 2.617 123.864 121.223 0.039 0.000 2.322 22 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 22 L C -0.465 176.358 176.870 -0.078 0.000 1.014 22 L CA -0.370 54.456 54.840 -0.024 0.000 0.815 22 L CB 1.158 43.226 42.059 0.015 0.000 1.247 22 L HN 0.540 nan 8.230 nan 0.000 0.421 23 K N 5.454 125.694 120.400 -0.267 0.000 2.324 23 K HA 0.662 4.982 4.320 -0.000 0.000 0.253 23 K C -1.579 174.861 176.600 -0.266 0.000 0.932 23 K CA -0.562 55.538 56.287 -0.312 0.000 0.799 23 K CB 1.268 33.400 32.500 -0.613 0.000 1.154 23 K HN 0.707 nan 8.250 nan 0.000 0.425 24 I N 4.088 124.614 120.570 -0.073 0.000 2.498 24 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 24 I C -0.937 175.219 176.117 0.065 0.000 1.032 24 I CA -1.240 60.059 61.300 -0.003 0.000 1.073 24 I CB 2.128 40.141 38.000 0.022 0.000 1.251 24 I HN 0.256 nan 8.210 nan 0.000 0.426 25 V N 3.945 123.911 119.914 0.087 0.000 2.487 25 V HA 0.420 4.540 4.120 -0.000 0.000 0.298 25 V C 0.330 176.470 176.094 0.077 0.000 1.028 25 V CA -0.629 61.742 62.300 0.119 0.000 0.860 25 V CB 1.885 33.797 31.823 0.148 0.000 0.991 25 V HN 0.874 nan 8.190 nan 0.000 0.427 26 T N 0.203 114.792 114.554 0.058 0.000 2.874 26 T HA 0.257 4.607 4.350 -0.000 0.000 0.281 26 T C 1.158 175.876 174.700 0.030 0.000 0.994 26 T CA -0.125 61.992 62.100 0.029 0.000 1.015 26 T CB 1.336 70.207 68.868 0.005 0.000 1.028 26 T HN 0.809 nan 8.240 nan 0.000 0.523 27 E N 1.149 121.359 120.200 0.017 0.000 2.209 27 E HA -0.190 4.159 4.350 -0.000 0.000 0.196 27 E C 1.742 178.350 176.600 0.013 0.000 0.993 27 E CA 1.812 58.221 56.400 0.015 0.000 0.819 27 E CB -0.734 28.970 29.700 0.006 0.000 0.745 27 E HN 0.736 nan 8.360 nan 0.000 0.477 28 S N -0.723 114.981 115.700 0.007 0.000 2.607 28 S HA 0.276 4.746 4.470 -0.000 0.000 0.224 28 S C 1.579 176.186 174.600 0.012 0.000 0.969 28 S CA 0.672 58.874 58.200 0.003 0.000 0.927 28 S CB -0.066 63.129 63.200 -0.008 0.000 0.772 28 S HN 0.617 nan 8.310 nan 0.000 0.533 29 G N 0.500 109.317 108.800 0.028 0.000 2.358 29 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.224 29 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.224 29 G C 0.324 175.263 174.900 0.065 0.000 1.073 29 G CA 0.028 45.158 45.100 0.049 0.000 0.635 29 G HN 0.645 nan 8.290 nan 0.000 0.509 30 T N 2.334 116.898 114.554 0.017 0.000 2.946 30 T HA 0.484 4.834 4.350 -0.000 0.000 0.311 30 T C 0.241 174.948 174.700 0.013 0.000 1.063 30 T CA 1.292 63.370 62.100 -0.036 0.000 1.139 30 T CB 0.586 69.412 68.868 -0.070 0.000 0.994 30 T HN 1.081 nan 8.240 nan 0.000 0.547 31 H N -0.710 118.356 119.070 -0.007 0.000 2.907 31 H HA 0.817 5.373 4.556 -0.000 0.000 0.361 31 H C -0.290 175.025 175.328 -0.023 0.000 1.194 31 H CA -1.128 54.917 56.048 -0.006 0.000 1.152 31 H CB 1.416 31.185 29.762 0.013 0.000 1.867 31 H HN 0.837 nan 8.280 nan 0.000 0.561 32 G N -0.010 108.895 108.800 0.175 0.000 2.696 32 G HA2 0.529 4.489 3.960 -0.000 0.000 0.295 32 G HA3 0.529 4.489 3.960 -0.000 0.000 0.295 32 G C -1.313 173.694 174.900 0.178 0.000 1.398 32 G CA -0.798 44.365 45.100 0.104 0.000 0.920 32 G HN 1.016 nan 8.290 nan 0.000 0.492 33 I N -1.371 119.332 120.570 0.222 0.000 2.934 33 I HA 0.996 5.166 4.170 -0.000 0.000 0.306 33 I C -0.039 176.239 176.117 0.268 0.000 1.110 33 I CA -1.366 60.065 61.300 0.217 0.000 1.019 33 I CB 2.698 40.838 38.000 0.233 0.000 1.227 33 I HN 0.824 nan 8.210 nan 0.000 0.434 34 G N 1.714 110.605 108.800 0.151 0.000 2.719 34 G HA2 0.383 4.343 3.960 -0.000 0.000 0.298 34 G HA3 0.383 4.343 3.960 -0.000 0.000 0.298 34 G C -2.069 172.857 174.900 0.043 0.000 1.411 34 G CA -0.433 44.728 45.100 0.102 0.000 0.991 34 G HN 0.746 nan 8.290 nan 0.000 0.509 35 D N 0.570 120.957 120.400 -0.020 0.000 2.389 35 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 35 D C 0.703 177.021 176.300 0.029 0.000 1.128 35 D CA 0.312 54.293 54.000 -0.032 0.000 0.884 35 D CB 1.589 42.318 40.800 -0.118 0.000 1.194 35 D HN 0.531 nan 8.370 nan 0.000 0.441 36 A N 2.834 125.693 122.820 0.064 0.000 2.605 36 A HA 0.212 4.532 4.320 -0.000 0.000 0.292 36 A C 0.285 177.928 177.584 0.099 0.000 1.055 36 A CA -0.448 51.632 52.037 0.072 0.000 0.969 36 A CB -0.016 19.020 19.000 0.059 0.000 1.236 36 A HN 0.451 nan 8.150 nan 0.000 0.534 37 T N 1.261 115.900 114.554 0.143 0.000 2.752 37 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 37 T C -0.480 174.338 174.700 0.196 0.000 0.923 37 T CA 0.370 62.576 62.100 0.177 0.000 1.112 37 T CB 0.773 69.798 68.868 0.262 0.000 0.884 37 T HN 0.277 nan 8.240 nan 0.000 0.525 38 L N 4.988 126.278 121.223 0.112 0.000 2.356 38 L HA 0.428 4.768 4.340 -0.000 0.000 0.264 38 L C -0.035 176.869 176.870 0.056 0.000 1.029 38 L CA -0.790 54.077 54.840 0.045 0.000 0.897 38 L CB 0.354 42.371 42.059 -0.070 0.000 1.256 38 L HN 0.488 nan 8.230 nan 0.000 0.444 39 N N 3.442 122.203 118.700 0.102 0.000 2.223 39 N HA 0.240 4.980 4.740 -0.000 0.000 0.271 39 N C 1.362 176.904 175.510 0.053 0.000 1.315 39 N CA 1.948 55.041 53.050 0.072 0.000 0.835 39 N CB 0.446 38.989 38.487 0.093 0.000 1.066 39 N HN 0.904 nan 8.380 nan 0.000 0.486 40 G N 3.285 112.114 108.800 0.049 0.000 2.199 40 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 40 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 40 G C 0.495 175.426 174.900 0.050 0.000 0.982 40 G CA 0.253 45.381 45.100 0.047 0.000 0.632 40 G HN 0.631 nan 8.290 nan 0.000 0.529 41 R N -0.440 120.089 120.500 0.048 0.000 2.548 41 R HA 0.253 4.593 4.340 -0.000 0.000 0.449 41 R C 1.175 177.496 176.300 0.036 0.000 0.928 41 R CA 0.395 56.518 56.100 0.038 0.000 1.107 41 R CB 0.073 30.380 30.300 0.011 0.000 1.557 41 R HN 0.392 nan 8.270 nan 0.000 0.584 42 E N 0.714 120.952 120.200 0.062 0.000 2.097 42 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 42 E C 1.544 178.136 176.600 -0.015 0.000 1.000 42 E CA 1.460 57.888 56.400 0.047 0.000 0.804 42 E CB 0.025 29.791 29.700 0.110 0.000 0.740 42 E HN 0.059 nan 8.360 nan 0.000 0.454 43 M N -0.099 119.471 119.600 -0.050 0.000 2.374 43 M HA 0.030 4.509 4.480 -0.000 0.000 0.264 43 M C 2.117 178.409 176.300 -0.015 0.000 1.067 43 M CA 1.128 56.369 55.300 -0.099 0.000 1.103 43 M CB -1.017 31.510 32.600 -0.122 0.000 1.402 43 M HN 0.191 nan 8.290 nan 0.000 0.444 44 A N -0.211 122.621 122.820 0.019 0.000 1.898 44 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 44 A C 2.426 180.066 177.584 0.093 0.000 1.181 44 A CA 1.526 53.597 52.037 0.056 0.000 0.620 44 A CB -0.766 18.261 19.000 0.045 0.000 0.819 44 A HN 0.279 nan 8.150 nan 0.000 0.442 45 V N -0.110 119.833 119.914 0.047 0.000 2.379 45 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 45 V C 3.051 179.201 176.094 0.093 0.000 1.044 45 V CA 1.723 64.050 62.300 0.044 0.000 1.036 45 V CB -1.265 30.552 31.823 -0.010 0.000 0.664 45 V HN 0.598 nan 8.190 nan 0.000 0.453 46 A N 0.301 123.150 122.820 0.048 0.000 1.892 46 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 46 A C 2.419 180.039 177.584 0.060 0.000 1.188 46 A CA 2.419 54.478 52.037 0.036 0.000 0.631 46 A CB -0.853 18.129 19.000 -0.031 0.000 0.822 46 A HN 0.582 nan 8.150 nan 0.000 0.447 47 A N -1.997 120.861 122.820 0.064 0.000 1.930 47 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 47 A C 2.121 179.784 177.584 0.131 0.000 1.175 47 A CA 1.504 53.578 52.037 0.061 0.000 0.627 47 A CB -0.787 18.247 19.000 0.057 0.000 0.815 47 A HN 0.685 nan 8.150 nan 0.000 0.443 48 Y N 0.375 120.726 120.300 0.085 0.000 2.097 48 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 48 Y C 2.100 178.069 175.900 0.116 0.000 1.152 48 Y CA 2.095 60.290 58.100 0.158 0.000 1.136 48 Y CB -0.197 38.305 38.460 0.069 0.000 0.975 48 Y HN 0.246 nan 8.280 nan 0.000 0.498 49 L N -0.402 121.014 121.223 0.322 0.000 1.988 49 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 49 L C 2.193 179.120 176.870 0.094 0.000 1.071 49 L CA 1.569 56.530 54.840 0.201 0.000 0.744 49 L CB -0.698 41.442 42.059 0.136 0.000 0.893 49 L HN 0.205 nan 8.230 nan 0.000 0.433 50 D N -0.067 120.365 120.400 0.054 0.000 2.088 50 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 50 D C 2.138 178.387 176.300 -0.085 0.000 0.992 50 D CA 1.267 55.269 54.000 0.003 0.000 0.831 50 D CB -0.216 40.584 40.800 -0.001 0.000 0.973 50 D HN 0.242 nan 8.370 nan 0.000 0.447 51 E N -0.343 119.733 120.200 -0.207 0.000 2.347 51 E HA -0.095 4.254 4.350 -0.000 0.000 0.196 51 E C 1.437 177.571 176.600 -0.776 0.000 1.008 51 E CA 0.866 56.963 56.400 -0.506 0.000 0.852 51 E CB 0.092 29.373 29.700 -0.698 0.000 0.783 51 E HN 0.600 nan 8.360 nan 0.000 0.505 52 H N -2.018 117.004 119.070 -0.080 0.000 2.627 52 H HA 0.178 4.733 4.556 -0.000 0.000 0.211 52 H C 2.091 177.379 175.328 -0.067 0.000 0.873 52 H CA 0.256 56.229 56.048 -0.125 0.000 0.969 52 H CB 0.353 29.934 29.762 -0.301 0.000 1.328 52 H HN -0.088 nan 8.280 nan 0.000 0.423 53 V N 1.413 121.385 119.914 0.097 0.000 2.346 53 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 53 V C 2.666 178.816 176.094 0.094 0.000 1.037 53 V CA 1.197 63.563 62.300 0.110 0.000 1.029 53 V CB -0.415 31.510 31.823 0.171 0.000 0.663 53 V HN 0.061 nan 8.190 nan 0.000 0.454 54 V N 0.610 120.570 119.914 0.077 0.000 2.252 54 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 54 V C 0.182 176.314 176.094 0.063 0.000 1.056 54 V CA 2.768 65.110 62.300 0.070 0.000 1.022 54 V CB -2.064 29.799 31.823 0.067 0.000 0.641 54 V HN 0.498 nan 8.190 nan 0.000 0.445 55 P HA -0.183 nan 4.420 nan 0.000 0.216 55 P C 1.575 178.911 177.300 0.061 0.000 1.153 55 P CA 2.123 65.247 63.100 0.040 0.000 0.858 55 P CB -0.172 31.539 31.700 0.019 0.000 0.789 56 A N -1.305 121.569 122.820 0.090 0.000 2.066 56 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 56 A C 2.101 179.762 177.584 0.129 0.000 1.157 56 A CA 0.992 53.114 52.037 0.142 0.000 0.670 56 A CB -1.419 17.720 19.000 0.231 0.000 0.804 56 A HN 0.139 nan 8.150 nan 0.000 0.453 57 L N 0.184 121.468 121.223 0.103 0.000 2.240 57 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 57 L C 0.143 177.036 176.870 0.039 0.000 1.106 57 L CA -0.112 54.773 54.840 0.075 0.000 0.793 57 L CB -0.295 41.809 42.059 0.074 0.000 0.927 57 L HN 0.228 nan 8.230 nan 0.000 0.446 58 I N 1.265 121.860 120.570 0.041 0.000 2.742 58 I HA -0.026 4.144 4.170 -0.000 0.000 0.287 58 I C 1.494 177.616 176.117 0.009 0.000 1.186 58 I CA 1.288 62.605 61.300 0.029 0.000 1.417 58 I CB -0.548 37.471 38.000 0.031 0.000 1.377 58 I HN 0.415 nan 8.210 nan 0.000 0.556 59 G N 6.374 115.175 108.800 0.002 0.000 2.241 59 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 59 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 59 G C 0.670 175.552 174.900 -0.030 0.000 0.998 59 G CA -0.317 44.775 45.100 -0.013 0.000 0.621 59 G HN 0.556 nan 8.290 nan 0.000 0.519 60 R N 0.840 121.317 120.500 -0.037 0.000 2.615 60 R HA 0.403 4.743 4.340 -0.000 0.000 0.270 60 R C -0.412 175.859 176.300 -0.050 0.000 1.081 60 R CA -0.201 55.861 56.100 -0.063 0.000 1.154 60 R CB 0.441 30.692 30.300 -0.081 0.000 1.063 60 R HN 0.213 nan 8.270 nan 0.000 0.519 61 D N 1.026 121.389 120.400 -0.061 0.000 2.339 61 D HA 0.082 4.722 4.640 -0.000 0.000 0.256 61 D C 0.549 176.812 176.300 -0.062 0.000 1.214 61 D CA -0.035 53.931 54.000 -0.057 0.000 0.877 61 D CB 1.357 42.121 40.800 -0.060 0.000 1.111 61 D HN 0.554 nan 8.370 nan 0.000 0.478 62 A N 3.230 126.016 122.820 -0.057 0.000 2.172 62 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 62 A C 1.898 179.417 177.584 -0.108 0.000 1.154 62 A CA 1.185 53.181 52.037 -0.067 0.000 0.701 62 A CB -0.277 18.692 19.000 -0.051 0.000 0.789 62 A HN 0.622 nan 8.150 nan 0.000 0.465 63 G N -0.715 108.019 108.800 -0.109 0.000 2.712 63 G HA2 0.024 3.984 3.960 -0.000 0.000 0.212 63 G HA3 0.024 3.984 3.960 -0.000 0.000 0.212 63 G C 0.936 175.738 174.900 -0.163 0.000 1.142 63 G CA -0.347 44.666 45.100 -0.145 0.000 0.789 63 G HN 0.511 nan 8.290 nan 0.000 0.535 64 R N 0.919 121.345 120.500 -0.123 0.000 3.657 64 R HA 0.351 4.690 4.340 -0.000 0.000 0.220 64 R C 0.894 177.135 176.300 -0.099 0.000 1.548 64 R CA -0.340 55.699 56.100 -0.101 0.000 1.465 64 R CB 0.143 30.402 30.300 -0.068 0.000 1.330 64 R HN 0.294 nan 8.270 nan 0.000 0.707 65 I N 0.531 120.988 120.570 -0.189 0.000 2.133 65 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 65 I C 2.396 178.514 176.117 0.001 0.000 1.074 65 I CA 1.263 62.445 61.300 -0.196 0.000 1.342 65 I CB -0.097 37.555 38.000 -0.581 0.000 1.053 65 I HN 0.377 nan 8.210 nan 0.000 0.404 66 E N 1.509 121.705 120.200 -0.007 0.000 2.070 66 E HA -0.315 4.034 4.350 -0.000 0.000 0.197 66 E C 1.678 178.366 176.600 0.146 0.000 1.004 66 E CA 2.140 58.586 56.400 0.076 0.000 0.805 66 E CB -0.273 29.443 29.700 0.028 0.000 0.744 66 E HN 0.436 nan 8.360 nan 0.000 0.451 67 D N -1.642 118.810 120.400 0.087 0.000 2.144 67 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 67 D C 1.654 178.049 176.300 0.159 0.000 0.984 67 D CA 1.905 55.965 54.000 0.101 0.000 0.834 67 D CB -0.148 40.669 40.800 0.029 0.000 0.955 67 D HN 0.223 nan 8.370 nan 0.000 0.465 68 T N -0.978 113.662 114.554 0.144 0.000 2.777 68 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 68 T C 1.315 176.166 174.700 0.252 0.000 1.040 68 T CA 0.979 63.193 62.100 0.190 0.000 1.141 68 T CB -0.571 68.368 68.868 0.118 0.000 0.868 68 T HN 0.372 nan 8.240 nan 0.000 0.444 69 W N 2.118 123.469 121.300 0.084 0.000 2.332 69 W HA -0.199 4.461 4.660 -0.000 0.000 0.321 69 W C 2.485 179.051 176.519 0.080 0.000 1.219 69 W CA 1.207 58.601 57.345 0.081 0.000 1.277 69 W CB -0.161 29.338 29.460 0.065 0.000 1.161 69 W HN 0.096 nan 8.180 nan 0.000 0.476 70 Q N -0.681 119.426 119.800 0.512 0.000 2.096 70 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 70 Q C 1.932 178.017 176.000 0.141 0.000 0.982 70 Q CA 2.086 58.103 55.803 0.357 0.000 0.850 70 Q CB -1.640 27.265 28.738 0.279 0.000 0.901 70 Q HN 0.589 nan 8.270 nan 0.000 0.422 71 Y N 1.317 121.629 120.300 0.021 0.000 2.128 71 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 71 Y C 2.068 177.895 175.900 -0.122 0.000 1.154 71 Y CA 1.403 59.469 58.100 -0.056 0.000 1.149 71 Y CB -0.425 38.021 38.460 -0.023 0.000 0.976 71 Y HN 0.011 nan 8.280 nan 0.000 0.505 72 L N -1.434 119.643 121.223 -0.244 0.000 2.156 72 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 72 L C 2.234 178.886 176.870 -0.364 0.000 1.095 72 L CA 1.260 55.885 54.840 -0.360 0.000 0.770 72 L CB -0.792 41.147 42.059 -0.199 0.000 0.914 72 L HN 0.259 nan 8.230 nan 0.000 0.439 73 Y N 1.177 121.161 120.300 -0.527 0.000 2.181 73 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 73 Y C 2.674 178.195 175.900 -0.633 0.000 1.146 73 Y CA 1.513 59.274 58.100 -0.565 0.000 1.164 73 Y CB -0.104 38.026 38.460 -0.549 0.000 0.982 73 Y HN -0.043 nan 8.280 nan 0.000 0.515 74 R N -0.135 119.905 120.500 -0.767 0.000 2.081 74 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 74 R C 2.635 178.436 176.300 -0.831 0.000 1.131 74 R CA 1.339 56.689 56.100 -1.250 0.000 0.960 74 R CB -1.351 28.391 30.300 -0.931 0.000 0.856 74 R HN 0.490 nan 8.270 nan 0.000 0.436 75 G N -0.303 108.133 108.800 -0.607 0.000 2.450 75 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 75 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 75 G C 1.208 175.986 174.900 -0.203 0.000 1.130 75 G CA 0.781 45.626 45.100 -0.426 0.000 0.760 75 G HN 0.442 nan 8.290 nan 0.000 0.557 76 A N -0.796 121.899 122.820 -0.209 0.000 2.259 76 A HA 0.419 4.738 4.320 -0.000 0.000 0.208 76 A C 0.516 178.170 177.584 0.116 0.000 1.201 76 A CA -0.099 51.925 52.037 -0.022 0.000 0.824 76 A CB -0.522 18.408 19.000 -0.115 0.000 0.838 76 A HN 0.563 nan 8.150 nan 0.000 0.485 77 Y N -2.771 117.439 120.300 -0.150 0.000 3.305 77 Y HA -0.270 4.280 4.550 0.000 0.000 0.209 77 Y C 0.482 176.513 175.900 0.218 0.000 1.354 77 Y CA 0.657 58.836 58.100 0.132 0.000 1.392 77 Y CB -2.736 35.772 38.460 0.081 0.000 1.446 77 Y HN 0.599 nan 8.280 nan 0.000 0.553 78 W N -1.421 119.655 121.300 -0.374 0.000 5.271 78 W HA -0.312 4.347 4.660 -0.000 0.000 0.364 78 W C 0.424 176.658 176.519 -0.475 0.000 1.342 78 W CA 1.054 58.029 57.345 -0.618 0.000 0.899 78 W CB -0.868 28.486 29.460 -0.175 0.000 2.450 78 W HN 0.130 nan 8.180 nan 0.000 1.508 79 R N 0.916 121.275 120.500 -0.235 0.000 2.474 79 R HA 0.438 4.778 4.340 -0.000 0.000 0.295 79 R C 0.607 176.896 176.300 -0.018 0.000 0.980 79 R CA -0.861 55.208 56.100 -0.051 0.000 0.934 79 R CB 0.962 31.268 30.300 0.010 0.000 1.101 79 R HN 0.198 nan 8.270 nan 0.000 0.469 80 R N 0.025 120.586 120.500 0.102 0.000 2.265 80 R HA 0.778 5.118 4.340 -0.000 0.000 0.319 80 R C -0.175 176.169 176.300 0.072 0.000 1.006 80 R CA -0.795 55.394 56.100 0.149 0.000 0.880 80 R CB 1.387 31.814 30.300 0.212 0.000 1.077 80 R HN 0.646 nan 8.270 nan 0.000 0.454 81 G N 2.598 111.423 108.800 0.041 0.000 2.703 81 G HA2 0.331 4.291 3.960 -0.000 0.000 0.294 81 G HA3 0.331 4.291 3.960 -0.000 0.000 0.294 81 G C -2.420 172.461 174.900 -0.031 0.000 1.451 81 G CA -1.324 43.779 45.100 0.005 0.000 0.869 81 G HN 0.347 nan 8.290 nan 0.000 0.516 82 P HA -0.138 nan 4.420 nan 0.000 0.216 82 P C 1.889 179.094 177.300 -0.158 0.000 1.153 82 P CA 1.243 64.278 63.100 -0.109 0.000 0.858 82 P CB 0.285 31.915 31.700 -0.117 0.000 0.789 83 V N 0.335 120.161 119.914 -0.148 0.000 2.270 83 V HA -0.180 3.939 4.120 -0.000 0.000 0.245 83 V C 2.746 178.594 176.094 -0.412 0.000 1.043 83 V CA 2.647 64.819 62.300 -0.214 0.000 1.014 83 V CB -2.011 29.736 31.823 -0.127 0.000 0.645 83 V HN 0.163 nan 8.190 nan 0.000 0.447 84 T N 0.317 114.650 114.554 -0.368 0.000 2.652 84 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 84 T C 1.897 176.397 174.700 -0.332 0.000 1.039 84 T CA 1.759 63.588 62.100 -0.453 0.000 1.153 84 T CB -0.319 68.454 68.868 -0.158 0.000 0.863 84 T HN 0.191 nan 8.240 nan 0.000 0.428 85 M N 1.105 120.609 119.600 -0.159 0.000 2.394 85 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 85 M C 2.394 178.658 176.300 -0.059 0.000 1.073 85 M CA 1.086 56.345 55.300 -0.068 0.000 1.111 85 M CB -1.676 30.953 32.600 0.049 0.000 1.401 85 M HN 0.221 nan 8.290 nan 0.000 0.448 86 T N 1.226 115.720 114.554 -0.100 0.000 2.812 86 T HA 0.017 4.367 4.350 -0.000 0.000 0.264 86 T C 1.998 176.656 174.700 -0.070 0.000 1.042 86 T CA 1.472 63.548 62.100 -0.039 0.000 1.140 86 T CB -0.176 68.657 68.868 -0.058 0.000 0.870 86 T HN 0.456 nan 8.240 nan 0.000 0.445 87 A N 1.433 124.139 122.820 -0.190 0.000 1.883 87 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 87 A C 2.276 179.812 177.584 -0.081 0.000 1.186 87 A CA 1.297 53.241 52.037 -0.155 0.000 0.624 87 A CB -0.840 17.952 19.000 -0.348 0.000 0.822 87 A HN 0.515 nan 8.150 nan 0.000 0.444 88 I N -0.322 120.167 120.570 -0.136 0.000 2.286 88 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 88 I C 2.935 179.043 176.117 -0.014 0.000 1.115 88 I CA 1.012 62.229 61.300 -0.138 0.000 1.392 88 I CB -0.367 37.428 38.000 -0.342 0.000 1.065 88 I HN 0.381 nan 8.210 nan 0.000 0.418 89 A N 0.804 123.646 122.820 0.037 0.000 1.933 89 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 89 A C 2.565 180.214 177.584 0.109 0.000 1.175 89 A CA 1.717 53.826 52.037 0.120 0.000 0.628 89 A CB -0.695 18.364 19.000 0.099 0.000 0.814 89 A HN 0.425 nan 8.150 nan 0.000 0.444 90 A N -0.451 122.410 122.820 0.068 0.000 1.877 90 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 90 A C 2.240 179.881 177.584 0.095 0.000 1.186 90 A CA 1.866 53.946 52.037 0.071 0.000 0.620 90 A CB -1.011 18.020 19.000 0.051 0.000 0.822 90 A HN 0.392 nan 8.150 nan 0.000 0.443 91 V N 0.402 120.367 119.914 0.086 0.000 2.295 91 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 91 V C 2.335 178.513 176.094 0.140 0.000 1.049 91 V CA 2.563 64.919 62.300 0.093 0.000 1.024 91 V CB -0.905 30.963 31.823 0.075 0.000 0.648 91 V HN 0.718 nan 8.190 nan 0.000 0.447 92 D N -0.749 119.772 120.400 0.201 0.000 2.123 92 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 92 D C 2.193 178.725 176.300 0.387 0.000 0.992 92 D CA 1.596 55.792 54.000 0.328 0.000 0.833 92 D CB -0.116 40.970 40.800 0.477 0.000 0.954 92 D HN 0.322 nan 8.370 nan 0.000 0.455 93 M N -0.336 119.442 119.600 0.297 0.000 2.175 93 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 93 M C 2.188 178.678 176.300 0.316 0.000 1.063 93 M CA 1.385 56.869 55.300 0.306 0.000 1.119 93 M CB -0.070 32.633 32.600 0.173 0.000 1.377 93 M HN 0.147 nan 8.290 nan 0.000 0.415 94 A N 0.375 123.325 122.820 0.218 0.000 1.877 94 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 94 A C 1.993 179.639 177.584 0.102 0.000 1.186 94 A CA 1.331 53.465 52.037 0.162 0.000 0.620 94 A CB -0.929 18.134 19.000 0.106 0.000 0.822 94 A HN 0.475 nan 8.150 nan 0.000 0.443 95 L N -2.755 118.509 121.223 0.068 0.000 2.083 95 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 95 L C 2.588 179.390 176.870 -0.112 0.000 1.083 95 L CA 1.267 56.074 54.840 -0.057 0.000 0.752 95 L CB -0.532 41.451 42.059 -0.126 0.000 0.899 95 L HN 0.601 nan 8.230 nan 0.000 0.433 96 W N 0.554 121.880 121.300 0.043 0.000 2.402 96 W HA -0.193 4.467 4.660 -0.000 0.000 0.286 96 W C 2.382 178.885 176.519 -0.028 0.000 1.221 96 W CA 1.084 58.439 57.345 0.016 0.000 1.257 96 W CB -0.160 29.332 29.460 0.053 0.000 1.120 96 W HN 0.213 nan 8.180 nan 0.000 0.551 97 D N 0.411 120.915 120.400 0.174 0.000 2.084 97 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 97 D C 1.938 178.175 176.300 -0.105 0.000 0.990 97 D CA 1.681 55.635 54.000 -0.078 0.000 0.826 97 D CB -0.428 40.238 40.800 -0.224 0.000 0.971 97 D HN 0.075 nan 8.370 nan 0.000 0.453 98 I N 0.079 120.602 120.570 -0.079 0.000 2.163 98 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 98 I C 2.482 178.540 176.117 -0.097 0.000 1.085 98 I CA 1.258 62.499 61.300 -0.099 0.000 1.347 98 I CB -0.276 37.677 38.000 -0.078 0.000 1.044 98 I HN 0.056 nan 8.210 nan 0.000 0.408 99 K N 1.249 121.590 120.400 -0.099 0.000 2.026 99 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 99 K C 2.169 178.736 176.600 -0.056 0.000 1.048 99 K CA 1.611 57.834 56.287 -0.106 0.000 0.929 99 K CB -0.185 32.199 32.500 -0.194 0.000 0.713 99 K HN 0.285 nan 8.250 nan 0.000 0.439 100 A N 1.108 123.917 122.820 -0.018 0.000 1.902 100 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 100 A C 1.926 179.461 177.584 -0.080 0.000 1.181 100 A CA 1.769 53.779 52.037 -0.044 0.000 0.623 100 A CB -0.411 18.554 19.000 -0.058 0.000 0.818 100 A HN 0.333 nan 8.150 nan 0.000 0.443 101 K N -0.381 119.961 120.400 -0.097 0.000 2.002 101 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 101 K C 2.313 178.863 176.600 -0.083 0.000 1.048 101 K CA 1.199 57.425 56.287 -0.103 0.000 0.930 101 K CB -0.379 32.039 32.500 -0.136 0.000 0.714 101 K HN 0.421 nan 8.250 nan 0.000 0.438 102 A N 1.241 124.012 122.820 -0.082 0.000 1.986 102 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 102 A C 2.191 179.739 177.584 -0.061 0.000 1.171 102 A CA 1.987 53.983 52.037 -0.069 0.000 0.640 102 A CB -0.569 18.387 19.000 -0.073 0.000 0.811 102 A HN 0.378 nan 8.150 nan 0.000 0.451 103 A N -1.860 120.923 122.820 -0.063 0.000 2.218 103 A HA 0.417 4.737 4.320 -0.000 0.000 0.209 103 A C 1.782 179.330 177.584 -0.060 0.000 1.168 103 A CA 1.141 53.143 52.037 -0.058 0.000 0.804 103 A CB -0.897 18.069 19.000 -0.057 0.000 0.834 103 A HN 1.906 nan 8.150 nan 0.000 0.482 104 G N -0.327 108.436 108.800 -0.062 0.000 2.221 104 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.265 104 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.265 104 G C 0.033 174.893 174.900 -0.067 0.000 1.041 104 G CA 0.853 45.919 45.100 -0.057 0.000 0.807 104 G HN 1.152 nan 8.290 nan 0.000 0.502 105 M N -2.109 117.437 119.600 -0.090 0.000 2.575 105 M HA 0.725 5.205 4.480 -0.000 0.000 0.284 105 M C -2.967 173.233 176.300 -0.166 0.000 1.253 105 M CA -2.665 52.558 55.300 -0.128 0.000 0.861 105 M CB 2.271 34.778 32.600 -0.155 0.000 1.733 105 M HN -0.096 nan 8.290 nan 0.000 0.462 106 P HA 0.049 nan 4.420 nan 0.000 0.271 106 P C 0.551 177.600 177.300 -0.417 0.000 1.218 106 P CA -0.383 62.581 63.100 -0.227 0.000 0.780 106 P CB 1.095 32.771 31.700 -0.040 0.000 0.901 107 L N 4.322 125.203 121.223 -0.571 0.000 2.064 107 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 107 L C 2.549 179.259 176.870 -0.266 0.000 1.077 107 L CA 2.139 56.718 54.840 -0.435 0.000 0.766 107 L CB -1.996 39.785 42.059 -0.463 0.000 0.890 107 L HN 0.486 nan 8.230 nan 0.000 0.435 108 Y N -1.654 118.582 120.300 -0.106 0.000 2.315 108 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 108 Y C 2.202 178.095 175.900 -0.012 0.000 1.154 108 Y CA 1.357 59.502 58.100 0.076 0.000 1.229 108 Y CB -1.038 37.593 38.460 0.285 0.000 0.980 108 Y HN 0.275 nan 8.280 nan 0.000 0.540 109 Q N 0.299 119.732 119.800 -0.612 0.000 2.123 109 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 109 Q C 2.287 178.150 176.000 -0.228 0.000 0.966 109 Q CA 1.146 56.696 55.803 -0.422 0.000 0.845 109 Q CB -0.403 28.036 28.738 -0.498 0.000 0.907 109 Q HN 0.574 nan 8.270 nan 0.000 0.439 110 L N 0.479 121.568 121.223 -0.224 0.000 2.141 110 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 110 L C 1.977 178.708 176.870 -0.232 0.000 1.094 110 L CA 1.248 56.003 54.840 -0.142 0.000 0.763 110 L CB -0.327 41.710 42.059 -0.037 0.000 0.908 110 L HN 0.129 nan 8.230 nan 0.000 0.437 111 L N -1.472 119.506 121.223 -0.409 0.000 2.395 111 L HA 0.178 4.518 4.340 -0.000 0.000 0.218 111 L C 1.485 177.790 176.870 -0.941 0.000 1.130 111 L CA 0.788 55.129 54.840 -0.831 0.000 0.826 111 L CB -0.402 40.979 42.059 -1.130 0.000 0.941 111 L HN 0.504 nan 8.230 nan 0.000 0.451 112 G N -1.377 107.162 108.800 -0.434 0.000 2.870 112 G HA2 0.189 4.149 3.960 -0.000 0.000 0.216 112 G HA3 0.189 4.149 3.960 -0.000 0.000 0.216 112 G C 0.458 175.433 174.900 0.125 0.000 0.973 112 G CA -0.318 44.696 45.100 -0.144 0.000 0.807 112 G HN 0.628 nan 8.290 nan 0.000 0.573 113 G N -0.342 108.545 108.800 0.144 0.000 2.710 113 G HA2 0.155 4.115 3.960 -0.000 0.000 0.668 113 G HA3 0.155 4.115 3.960 -0.000 0.000 0.668 113 G C -0.271 174.886 174.900 0.429 0.000 1.320 113 G CA 0.067 45.334 45.100 0.278 0.000 0.860 113 G HN 0.878 nan 8.290 nan 0.000 0.538 114 K N -0.103 120.517 120.400 0.367 0.000 2.368 114 K HA 0.528 4.848 4.320 -0.000 0.000 0.282 114 K C 1.002 177.645 176.600 0.072 0.000 1.035 114 K CA 0.349 56.725 56.287 0.149 0.000 0.973 114 K CB 0.351 32.881 32.500 0.049 0.000 0.957 114 K HN 0.387 nan 8.250 nan 0.000 0.474 115 S N 3.613 119.307 115.700 -0.010 0.000 2.506 115 S HA 0.081 4.551 4.470 -0.000 0.000 0.219 115 S C -0.382 174.175 174.600 -0.072 0.000 1.031 115 S CA -0.234 57.934 58.200 -0.054 0.000 0.911 115 S CB 0.238 63.353 63.200 -0.140 0.000 0.812 115 S HN 0.754 nan 8.310 nan 0.000 0.497 116 R N 0.021 120.456 120.500 -0.109 0.000 2.680 116 R HA 0.544 4.884 4.340 -0.000 0.000 0.269 116 R C -0.432 175.780 176.300 -0.147 0.000 1.026 116 R CA -0.640 55.391 56.100 -0.114 0.000 0.889 116 R CB 0.888 31.107 30.300 -0.134 0.000 1.241 116 R HN -0.227 nan 8.270 nan 0.000 0.463 117 E N 0.767 120.894 120.200 -0.123 0.000 2.076 117 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 117 E C -0.094 176.413 176.600 -0.154 0.000 0.979 117 E CA 1.391 57.711 56.400 -0.133 0.000 0.807 117 E CB 0.317 29.954 29.700 -0.105 0.000 0.761 117 E HN 0.540 nan 8.360 nan 0.000 0.454 118 R N -1.232 119.180 120.500 -0.147 0.000 2.808 118 R HA 0.564 4.904 4.340 -0.000 0.000 0.272 118 R C -1.023 175.224 176.300 -0.088 0.000 0.995 118 R CA -0.938 55.092 56.100 -0.118 0.000 0.917 118 R CB 1.455 31.663 30.300 -0.152 0.000 1.217 118 R HN -0.081 nan 8.270 nan 0.000 0.471 119 V N -0.258 119.630 119.914 -0.043 0.000 2.357 119 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 119 V C 0.310 176.498 176.094 0.156 0.000 1.018 119 V CA -0.948 61.278 62.300 -0.123 0.000 0.841 119 V CB 1.262 32.917 31.823 -0.281 0.000 0.991 119 V HN 0.918 nan 8.190 nan 0.000 0.437 120 M N 5.238 125.018 119.600 0.301 0.000 2.249 120 M HA 0.304 4.784 4.480 -0.000 0.000 0.340 120 M C 0.094 176.438 176.300 0.074 0.000 1.166 120 M CA 1.040 56.343 55.300 0.005 0.000 1.115 120 M CB 0.565 33.231 32.600 0.109 0.000 1.606 120 M HN 0.958 nan 8.290 nan 0.000 0.448 121 T N 3.630 118.112 114.554 -0.120 0.000 2.910 121 T HA 0.682 5.032 4.350 -0.000 0.000 0.287 121 T C -1.665 173.097 174.700 0.102 0.000 1.050 121 T CA -0.375 61.740 62.100 0.025 0.000 1.011 121 T CB 1.280 70.162 68.868 0.024 0.000 1.195 121 T HN 0.600 nan 8.240 nan 0.000 0.540 122 Y N -0.872 119.452 120.300 0.040 0.000 2.492 122 Y HA 0.851 5.401 4.550 -0.000 0.000 0.346 122 Y C -0.794 175.016 175.900 -0.151 0.000 0.997 122 Y CA -1.732 56.305 58.100 -0.105 0.000 1.025 122 Y CB 0.762 39.006 38.460 -0.360 0.000 1.263 122 Y HN 0.746 nan 8.280 nan 0.000 0.454 123 A N 2.025 124.657 122.820 -0.314 0.000 2.311 123 A HA 0.635 4.955 4.320 -0.000 0.000 0.334 123 A C -1.488 175.888 177.584 -0.347 0.000 1.139 123 A CA -0.863 50.762 52.037 -0.686 0.000 0.830 123 A CB 0.282 18.231 19.000 -1.751 0.000 1.234 123 A HN 0.882 nan 8.150 nan 0.000 0.483 124 H N -0.437 118.341 119.070 -0.486 0.000 2.742 124 H HA 0.389 4.945 4.556 -0.000 0.000 0.302 124 H C -0.674 174.471 175.328 -0.304 0.000 1.069 124 H CA -0.342 55.554 56.048 -0.255 0.000 1.446 124 H CB 0.730 30.407 29.762 -0.142 0.000 1.462 124 H HN 0.530 nan 8.280 nan 0.000 0.499 125 C N 4.169 123.402 119.300 -0.112 0.000 2.437 125 C HA 0.422 4.882 4.460 -0.000 0.000 0.307 125 C C 0.276 175.284 174.990 0.031 0.000 1.093 125 C CA -0.837 58.163 59.018 -0.029 0.000 1.463 125 C CB -1.058 26.648 27.740 -0.056 0.000 1.926 125 C HN 0.944 nan 8.230 nan 0.000 0.420 126 T N 0.138 114.732 114.554 0.066 0.000 2.930 126 T HA 0.957 5.307 4.350 -0.000 0.000 0.290 126 T C -0.182 174.559 174.700 0.068 0.000 1.052 126 T CA -0.326 61.819 62.100 0.075 0.000 1.017 126 T CB 2.259 71.179 68.868 0.087 0.000 1.137 126 T HN 0.969 nan 8.240 nan 0.000 0.511 127 G N -0.476 108.362 108.800 0.063 0.000 2.576 127 G HA2 0.396 4.356 3.960 -0.000 0.000 0.290 127 G HA3 0.396 4.356 3.960 -0.000 0.000 0.290 127 G C -0.156 174.771 174.900 0.044 0.000 1.442 127 G CA -0.460 44.670 45.100 0.051 0.000 0.792 127 G HN 0.797 nan 8.290 nan 0.000 0.491 128 Q N -1.131 118.686 119.800 0.029 0.000 2.187 128 Q HA 0.102 4.442 4.340 -0.000 0.000 0.199 128 Q C 1.283 177.293 176.000 0.017 0.000 0.957 128 Q CA 1.621 57.434 55.803 0.016 0.000 0.857 128 Q CB 0.115 28.856 28.738 0.005 0.000 0.929 128 Q HN 0.739 nan 8.270 nan 0.000 0.453 129 T N -4.123 110.448 114.554 0.029 0.000 2.916 129 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 129 T C 1.022 175.757 174.700 0.058 0.000 1.064 129 T CA -0.789 61.334 62.100 0.040 0.000 1.011 129 T CB 0.822 69.705 68.868 0.024 0.000 1.152 129 T HN 0.113 nan 8.240 nan 0.000 0.510 130 I N 0.377 120.990 120.570 0.072 0.000 2.248 130 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 130 I C 2.690 178.822 176.117 0.026 0.000 1.107 130 I CA 1.717 63.034 61.300 0.030 0.000 1.373 130 I CB -0.257 37.729 38.000 -0.023 0.000 1.055 130 I HN 0.785 nan 8.210 nan 0.000 0.418 131 E N 1.317 121.533 120.200 0.025 0.000 2.072 131 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 131 E C 1.699 178.324 176.600 0.042 0.000 0.985 131 E CA 1.574 57.989 56.400 0.025 0.000 0.801 131 E CB -0.141 29.567 29.700 0.014 0.000 0.750 131 E HN 0.376 nan 8.360 nan 0.000 0.452 132 D N -0.123 120.301 120.400 0.040 0.000 2.092 132 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 132 D C 2.110 178.448 176.300 0.062 0.000 0.994 132 D CA 1.446 55.473 54.000 0.045 0.000 0.828 132 D CB -0.896 39.927 40.800 0.038 0.000 0.963 132 D HN 0.328 nan 8.370 nan 0.000 0.450 133 C N 1.114 120.452 119.300 0.064 0.000 2.398 133 C HA -0.155 4.305 4.460 -0.000 0.000 0.276 133 C C 2.898 177.949 174.990 0.103 0.000 1.222 133 C CA 0.564 59.626 59.018 0.073 0.000 1.746 133 C CB -1.307 26.470 27.740 0.061 0.000 2.039 133 C HN 0.313 nan 8.230 nan 0.000 0.470 134 L N 0.742 122.044 121.223 0.132 0.000 2.187 134 L HA -0.012 4.328 4.340 -0.000 0.000 0.213 134 L C 2.793 179.821 176.870 0.264 0.000 1.100 134 L CA 1.498 56.492 54.840 0.256 0.000 0.765 134 L CB -1.108 41.070 42.059 0.197 0.000 0.904 134 L HN 0.631 nan 8.230 nan 0.000 0.437 135 G N -0.594 108.296 108.800 0.149 0.000 2.404 135 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 135 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 135 G C 1.475 176.439 174.900 0.106 0.000 1.174 135 G CA 0.156 45.328 45.100 0.120 0.000 0.780 135 G HN 0.215 nan 8.290 nan 0.000 0.537 136 E N 0.482 120.740 120.200 0.096 0.000 2.077 136 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 136 E C 2.882 179.570 176.600 0.147 0.000 0.989 136 E CA 0.744 57.213 56.400 0.115 0.000 0.800 136 E CB -0.598 29.188 29.700 0.143 0.000 0.746 136 E HN 0.284 nan 8.360 nan 0.000 0.452 137 V N 1.641 121.589 119.914 0.057 0.000 2.332 137 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 137 V C 2.464 178.461 176.094 -0.161 0.000 1.055 137 V CA 1.801 64.014 62.300 -0.146 0.000 1.038 137 V CB -0.925 30.640 31.823 -0.429 0.000 0.651 137 V HN 0.250 nan 8.190 nan 0.000 0.450 138 A N 1.488 124.350 122.820 0.071 0.000 1.865 138 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 138 A C 2.351 179.991 177.584 0.093 0.000 1.191 138 A CA 2.357 54.521 52.037 0.211 0.000 0.623 138 A CB -0.545 18.636 19.000 0.301 0.000 0.826 138 A HN 0.707 nan 8.150 nan 0.000 0.444 139 R N -1.843 118.675 120.500 0.030 0.000 2.075 139 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 139 R C 2.039 178.306 176.300 -0.056 0.000 1.126 139 R CA 1.487 57.561 56.100 -0.044 0.000 0.963 139 R CB -0.850 29.369 30.300 -0.136 0.000 0.858 139 R HN 0.591 nan 8.270 nan 0.000 0.435 140 H N 1.049 120.130 119.070 0.019 0.000 2.387 140 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 140 H C 2.317 177.746 175.328 0.169 0.000 1.090 140 H CA 1.942 58.028 56.048 0.063 0.000 1.332 140 H CB 0.056 29.725 29.762 -0.154 0.000 1.386 140 H HN 0.287 nan 8.280 nan 0.000 0.516 141 V N -0.356 119.649 119.914 0.152 0.000 2.759 141 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 141 V C 1.924 178.091 176.094 0.122 0.000 1.080 141 V CA 1.287 63.654 62.300 0.112 0.000 1.101 141 V CB -0.110 31.715 31.823 0.003 0.000 0.698 141 V HN 0.117 nan 8.190 nan 0.000 0.477 142 E N 1.219 121.488 120.200 0.114 0.000 2.107 142 E HA 0.023 4.372 4.350 -0.000 0.000 0.191 142 E C 2.116 178.777 176.600 0.101 0.000 0.982 142 E CA 1.186 57.640 56.400 0.090 0.000 0.809 142 E CB -0.349 29.390 29.700 0.065 0.000 0.756 142 E HN 0.618 nan 8.360 nan 0.000 0.459 143 L N -0.385 120.933 121.223 0.158 0.000 2.549 143 L HA 0.002 4.342 4.340 -0.000 0.000 0.229 143 L C 1.479 178.414 176.870 0.108 0.000 1.158 143 L CA 0.757 55.705 54.840 0.180 0.000 0.842 143 L CB -0.294 41.962 42.059 0.329 0.000 0.952 143 L HN 0.295 nan 8.230 nan 0.000 0.452 144 G N -1.965 106.895 108.800 0.100 0.000 2.179 144 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 144 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 144 G C 0.065 174.958 174.900 -0.012 0.000 0.990 144 G CA -0.593 44.513 45.100 0.010 0.000 0.646 144 G HN 0.214 nan 8.290 nan 0.000 0.517 145 Y N 1.304 121.649 120.300 0.074 0.000 2.620 145 Y HA 0.314 4.864 4.550 0.000 0.000 0.330 145 Y C 1.972 177.850 175.900 -0.038 0.000 1.186 145 Y CA 0.250 58.364 58.100 0.024 0.000 1.467 145 Y CB 0.569 39.062 38.460 0.056 0.000 1.262 145 Y HN 0.024 nan 8.280 nan 0.000 0.550 146 R N 2.020 122.557 120.500 0.062 0.000 2.334 146 R HA 0.414 4.754 4.340 -0.000 0.000 0.216 146 R C -0.218 176.067 176.300 -0.025 0.000 0.905 146 R CA 0.237 56.337 56.100 0.000 0.000 1.064 146 R CB 0.213 30.517 30.300 0.007 0.000 1.046 146 R HN 0.556 nan 8.270 nan 0.000 0.508 147 A N 0.612 123.433 122.820 0.001 0.000 2.549 147 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 147 A C -0.823 176.688 177.584 -0.122 0.000 1.061 147 A CA -0.659 51.320 52.037 -0.095 0.000 0.690 147 A CB 1.866 20.723 19.000 -0.239 0.000 1.287 147 A HN -0.023 nan 8.150 nan 0.000 0.402 148 V N -1.025 118.759 119.914 -0.216 0.000 2.971 148 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 148 V C -0.505 175.419 176.094 -0.284 0.000 1.130 148 V CA -0.949 61.210 62.300 -0.236 0.000 0.964 148 V CB 1.801 33.482 31.823 -0.237 0.000 1.029 148 V HN 1.071 nan 8.190 nan 0.000 0.427 149 R N 2.476 122.816 120.500 -0.266 0.000 2.229 149 R HA 0.736 5.076 4.340 -0.000 0.000 0.328 149 R C -0.736 175.485 176.300 -0.130 0.000 1.009 149 R CA -0.336 55.593 56.100 -0.286 0.000 0.864 149 R CB 1.633 31.700 30.300 -0.388 0.000 1.085 149 R HN 1.117 nan 8.270 nan 0.000 0.453 150 V N 2.109 122.038 119.914 0.024 0.000 2.435 150 V HA 0.571 4.691 4.120 -0.000 0.000 0.290 150 V C -0.891 175.355 176.094 0.253 0.000 1.030 150 V CA -0.784 61.584 62.300 0.113 0.000 0.881 150 V CB 1.810 33.714 31.823 0.134 0.000 0.983 150 V HN 0.674 nan 8.190 nan 0.000 0.445 151 Q N 3.100 123.003 119.800 0.173 0.000 2.379 151 Q HA 0.765 5.105 4.340 -0.000 0.000 0.278 151 Q C -0.716 175.374 176.000 0.150 0.000 1.068 151 Q CA -0.341 55.596 55.803 0.224 0.000 0.816 151 Q CB 2.396 31.243 28.738 0.182 0.000 1.387 151 Q HN 1.222 nan 8.270 nan 0.000 0.413 152 S N -0.930 114.870 115.700 0.168 0.000 2.596 152 S HA 0.806 5.276 4.470 -0.000 0.000 0.270 152 S C -0.276 174.400 174.600 0.126 0.000 1.155 152 S CA -0.329 57.949 58.200 0.129 0.000 0.827 152 S CB 1.612 64.892 63.200 0.134 0.000 1.130 152 S HN 0.708 nan 8.310 nan 0.000 0.467 153 G N 0.090 108.921 108.800 0.053 0.000 2.569 153 G HA2 0.509 4.469 3.960 -0.000 0.000 0.249 153 G HA3 0.509 4.469 3.960 -0.000 0.000 0.249 153 G C -0.793 174.006 174.900 -0.167 0.000 1.216 153 G CA -0.553 44.534 45.100 -0.021 0.000 0.845 153 G HN 1.011 nan 8.290 nan 0.000 0.568 154 V N 3.423 123.214 119.914 -0.206 0.000 2.328 154 V HA 0.211 4.331 4.120 -0.000 0.000 0.278 154 V C -1.833 174.080 176.094 -0.302 0.000 1.021 154 V CA -1.268 60.778 62.300 -0.423 0.000 0.838 154 V CB 1.298 33.047 31.823 -0.123 0.000 0.999 154 V HN 0.593 nan 8.190 nan 0.000 0.447 155 P HA 0.311 nan 4.420 nan 0.000 0.260 155 P C 0.536 177.770 177.300 -0.110 0.000 1.172 155 P CA 1.549 64.544 63.100 -0.175 0.000 0.760 155 P CB 0.169 31.784 31.700 -0.141 0.000 0.773 186 T N 3.246 117.841 114.554 0.067 0.000 2.708 186 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 186 T C 1.668 176.459 174.700 0.152 0.000 1.037 186 T CA 1.894 64.068 62.100 0.123 0.000 1.146 186 T CB -0.376 68.543 68.868 0.085 0.000 0.865 186 T HN 0.682 nan 8.240 nan 0.000 0.435 187 E N 1.432 121.685 120.200 0.089 0.000 2.085 187 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 187 E C 2.113 178.755 176.600 0.070 0.000 0.994 187 E CA 1.434 57.875 56.400 0.067 0.000 0.801 187 E CB -0.120 29.604 29.700 0.039 0.000 0.743 187 E HN 0.413 nan 8.360 nan 0.000 0.453 188 K N -0.963 119.483 120.400 0.077 0.000 2.057 188 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 188 K C 2.234 178.904 176.600 0.117 0.000 1.050 188 K CA 1.303 57.632 56.287 0.070 0.000 0.935 188 K CB -0.418 32.107 32.500 0.042 0.000 0.715 188 K HN 0.212 nan 8.250 nan 0.000 0.439 189 Y N 2.098 122.422 120.300 0.040 0.000 2.114 189 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 189 Y C 1.820 177.769 175.900 0.081 0.000 1.143 189 Y CA 1.354 59.498 58.100 0.073 0.000 1.135 189 Y CB -0.475 38.026 38.460 0.068 0.000 0.980 189 Y HN -0.090 nan 8.280 nan 0.000 0.499 190 L N 0.406 121.580 121.223 -0.081 0.000 2.079 190 L HA -0.290 4.049 4.340 -0.000 0.000 0.210 190 L C 2.104 178.884 176.870 -0.151 0.000 1.081 190 L CA 1.585 56.321 54.840 -0.174 0.000 0.752 190 L CB -0.636 41.423 42.059 -0.001 0.000 0.896 190 L HN 0.341 nan 8.230 nan 0.000 0.433 191 N N -1.277 117.383 118.700 -0.066 0.000 2.354 191 N HA -0.160 4.580 4.740 -0.000 0.000 0.179 191 N C 1.805 177.274 175.510 -0.068 0.000 1.021 191 N CA 0.940 53.962 53.050 -0.046 0.000 0.887 191 N CB -0.108 38.377 38.487 -0.003 0.000 0.974 191 N HN 0.424 nan 8.380 nan 0.000 0.437 192 H N 0.964 119.932 119.070 -0.170 0.000 2.384 192 H HA 0.240 4.797 4.556 0.000 0.000 0.300 192 H C 1.896 177.028 175.328 -0.327 0.000 1.057 192 H CA 1.390 57.323 56.048 -0.193 0.000 1.370 192 H CB -0.075 29.615 29.762 -0.121 0.000 1.417 192 H HN 0.124 nan 8.280 nan 0.000 0.527 193 A N 1.261 123.790 122.820 -0.485 0.000 1.884 193 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 193 A C -0.011 177.058 177.584 -0.859 0.000 1.197 193 A CA 2.020 53.613 52.037 -0.739 0.000 0.637 193 A CB -1.576 17.015 19.000 -0.681 0.000 0.827 193 A HN 0.464 nan 8.150 nan 0.000 0.450 194 P HA -0.151 nan 4.420 nan 0.000 0.216 194 P C 1.179 178.214 177.300 -0.442 0.000 1.150 194 P CA 1.580 64.575 63.100 -0.175 0.000 0.837 194 P CB -0.070 31.645 31.700 0.024 0.000 0.786 195 K N -0.902 119.212 120.400 -0.478 0.000 2.097 195 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 195 K C 1.969 178.229 176.600 -0.567 0.000 1.049 195 K CA 1.053 57.066 56.287 -0.457 0.000 0.933 195 K CB -0.913 31.340 32.500 -0.412 0.000 0.717 195 K HN 0.085 nan 8.250 nan 0.000 0.442 196 L N 0.780 121.524 121.223 -0.799 0.000 2.017 196 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 196 L C 1.894 178.405 176.870 -0.598 0.000 1.073 196 L CA 1.789 56.201 54.840 -0.712 0.000 0.745 196 L CB -0.563 40.974 42.059 -0.870 0.000 0.894 196 L HN -0.006 nan 8.230 nan 0.000 0.432 197 F N 0.298 119.976 119.950 -0.453 0.000 2.186 197 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 197 F C 2.595 177.961 175.800 -0.723 0.000 1.090 197 F CA 0.864 58.559 58.000 -0.508 0.000 1.307 197 F CB -1.797 36.902 39.000 -0.501 0.000 1.019 197 F HN 0.208 nan 8.300 nan 0.000 0.489 198 A N 0.373 122.648 122.820 -0.908 0.000 1.877 198 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 198 A C 2.496 179.931 177.584 -0.250 0.000 1.186 198 A CA 1.980 53.618 52.037 -0.666 0.000 0.620 198 A CB -1.324 17.418 19.000 -0.430 0.000 0.822 198 A HN 0.305 nan 8.150 nan 0.000 0.443 199 A N -0.006 122.672 122.820 -0.236 0.000 1.877 199 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 199 A C 2.379 179.937 177.584 -0.043 0.000 1.186 199 A CA 2.462 54.422 52.037 -0.128 0.000 0.620 199 A CB -1.378 17.540 19.000 -0.137 0.000 0.822 199 A HN 1.219 nan 8.150 nan 0.000 0.443 200 V N -2.515 117.404 119.914 0.008 0.000 2.407 200 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 200 V C 2.267 178.492 176.094 0.217 0.000 1.055 200 V CA 2.041 64.462 62.300 0.202 0.000 1.049 200 V CB -0.933 31.004 31.823 0.190 0.000 0.662 200 V HN 0.419 nan 8.190 nan 0.000 0.455 201 R N 0.390 120.954 120.500 0.106 0.000 2.092 201 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 201 R C 2.410 178.755 176.300 0.075 0.000 1.119 201 R CA 1.709 57.885 56.100 0.126 0.000 0.970 201 R CB -0.798 29.596 30.300 0.157 0.000 0.864 201 R HN 0.804 nan 8.270 nan 0.000 0.440 202 E N 0.793 121.005 120.200 0.018 0.000 2.077 202 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 202 E C 2.013 178.563 176.600 -0.083 0.000 0.989 202 E CA 1.057 57.445 56.400 -0.020 0.000 0.800 202 E CB 0.067 29.743 29.700 -0.040 0.000 0.746 202 E HN 0.157 nan 8.360 nan 0.000 0.452 203 R N -1.199 119.201 120.500 -0.165 0.000 2.127 203 R HA -0.029 4.311 4.340 -0.000 0.000 0.217 203 R C 1.261 177.214 176.300 -0.580 0.000 1.074 203 R CA 0.927 56.769 56.100 -0.430 0.000 0.991 203 R CB 0.088 29.983 30.300 -0.676 0.000 0.895 203 R HN 0.125 nan 8.270 nan 0.000 0.450 204 F N -0.441 119.514 119.950 0.009 0.000 2.706 204 F HA 0.422 4.948 4.527 -0.000 0.000 0.308 204 F C 0.954 176.763 175.800 0.015 0.000 1.095 204 F CA 0.454 58.462 58.000 0.012 0.000 1.244 204 F CB 1.108 40.116 39.000 0.013 0.000 1.063 204 F HN 0.228 nan 8.300 nan 0.000 0.582 205 G N 0.712 109.605 108.800 0.156 0.000 2.757 205 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.638 205 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.638 205 G C -0.083 174.890 174.900 0.121 0.000 1.344 205 G CA -0.208 44.960 45.100 0.114 0.000 0.855 205 G HN 0.116 nan 8.290 nan 0.000 0.537 206 D N -0.155 120.303 120.400 0.098 0.000 2.348 206 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 206 D C 1.528 177.861 176.300 0.055 0.000 0.998 206 D CA 0.750 54.812 54.000 0.104 0.000 0.873 206 D CB 0.099 40.967 40.800 0.114 0.000 0.925 206 D HN 0.420 nan 8.370 nan 0.000 0.524 207 D N 0.725 121.136 120.400 0.019 0.000 2.149 207 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 207 D C 1.173 177.374 176.300 -0.164 0.000 0.972 207 D CA 0.086 54.054 54.000 -0.052 0.000 0.835 207 D CB 0.042 40.819 40.800 -0.038 0.000 0.966 207 D HN 0.163 nan 8.370 nan 0.000 0.476 208 L N 2.637 123.799 121.223 -0.102 0.000 2.499 208 L HA -0.038 4.302 4.340 -0.000 0.000 0.273 208 L C -0.105 176.671 176.870 -0.156 0.000 1.195 208 L CA 0.216 54.961 54.840 -0.158 0.000 0.882 208 L CB 0.315 42.328 42.059 -0.078 0.000 1.133 208 L HN 0.038 nan 8.230 nan 0.000 0.483 209 H N 4.730 123.757 119.070 -0.071 0.000 2.668 209 H HA 0.370 4.926 4.556 -0.000 0.000 0.303 209 H C -0.393 174.820 175.328 -0.192 0.000 1.074 209 H CA -0.264 55.719 56.048 -0.109 0.000 1.406 209 H CB 1.307 30.894 29.762 -0.292 0.000 1.442 209 H HN 0.505 nan 8.280 nan 0.000 0.482 210 V N 5.537 125.445 119.914 -0.010 0.000 2.487 210 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 210 V C -1.214 174.771 176.094 -0.182 0.000 1.028 210 V CA -0.703 61.532 62.300 -0.108 0.000 0.860 210 V CB 1.126 32.935 31.823 -0.024 0.000 0.991 210 V HN 0.366 nan 8.190 nan 0.000 0.427 211 L N 5.524 126.550 121.223 -0.328 0.000 2.322 211 L HA 0.763 5.103 4.340 -0.000 0.000 0.269 211 L C -0.412 176.403 176.870 -0.091 0.000 1.012 211 L CA -0.426 54.162 54.840 -0.420 0.000 0.815 211 L CB 1.557 42.973 42.059 -1.072 0.000 1.295 211 L HN 0.958 nan 8.230 nan 0.000 0.438 212 H N -0.408 118.642 119.070 -0.034 0.000 3.029 212 H HA 0.444 5.000 4.556 -0.000 0.000 0.358 212 H C -1.836 173.581 175.328 0.148 0.000 1.129 212 H CA -0.650 55.460 56.048 0.103 0.000 1.230 212 H CB 1.551 31.427 29.762 0.189 0.000 1.827 212 H HN 0.556 nan 8.280 nan 0.000 0.530 213 D N 3.552 123.625 120.400 -0.544 0.000 2.303 213 D HA 0.133 4.773 4.640 -0.000 0.000 0.236 213 D C 0.769 176.706 176.300 -0.605 0.000 1.068 213 D CA -0.316 53.390 54.000 -0.489 0.000 0.830 213 D CB 1.789 42.255 40.800 -0.557 0.000 1.109 213 D HN 0.392 nan 8.370 nan 0.000 0.496 214 V N 2.721 122.481 119.914 -0.255 0.000 3.649 214 V HA 0.135 4.255 4.120 -0.000 0.000 0.275 214 V C 0.134 176.172 176.094 -0.094 0.000 1.281 214 V CA 0.552 62.836 62.300 -0.028 0.000 1.143 214 V CB -1.325 30.619 31.823 0.201 0.000 0.892 214 V HN 0.779 nan 8.190 nan 0.000 0.441 215 H N 2.246 121.230 119.070 -0.143 0.000 2.655 215 H HA -0.198 4.358 4.556 -0.000 0.000 0.313 215 H C 0.805 175.781 175.328 -0.585 0.000 1.141 215 H CA 0.987 56.890 56.048 -0.241 0.000 1.138 215 H CB -2.356 27.224 29.762 -0.303 0.000 1.446 215 H HN 1.134 nan 8.280 nan 0.000 0.415 216 H N -1.316 117.746 119.070 -0.013 0.000 2.529 216 H HA -0.233 4.322 4.556 -0.000 0.000 0.319 216 H C 0.701 176.028 175.328 -0.000 0.000 1.072 216 H CA 1.157 57.200 56.048 -0.007 0.000 1.126 216 H CB -0.962 28.794 29.762 -0.011 0.000 1.474 216 H HN 0.579 nan 8.280 nan 0.000 0.406 217 R N -0.362 120.059 120.500 -0.131 0.000 2.300 217 R HA 0.216 4.556 4.340 -0.000 0.000 0.199 217 R C 0.448 176.734 176.300 -0.023 0.000 0.920 217 R CA -0.115 55.909 56.100 -0.127 0.000 1.046 217 R CB 0.385 30.546 30.300 -0.233 0.000 0.984 217 R HN 0.157 nan 8.270 nan 0.000 0.493 218 L N 0.184 121.426 121.223 0.032 0.000 2.332 218 L HA 0.297 4.637 4.340 -0.000 0.000 0.269 218 L C 0.865 177.767 176.870 0.053 0.000 1.016 218 L CA -0.515 54.364 54.840 0.065 0.000 0.809 218 L CB 1.390 43.516 42.059 0.111 0.000 1.280 218 L HN -0.011 nan 8.230 nan 0.000 0.447 219 T N -2.179 112.399 114.554 0.041 0.000 2.902 219 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 219 T C -2.057 172.652 174.700 0.014 0.000 0.992 219 T CA -1.714 60.400 62.100 0.024 0.000 1.015 219 T CB 1.286 70.162 68.868 0.013 0.000 1.044 219 T HN 0.373 nan 8.240 nan 0.000 0.520 220 P HA -0.087 nan 4.420 nan 0.000 0.215 220 P C 1.518 178.798 177.300 -0.034 0.000 1.157 220 P CA 0.499 63.585 63.100 -0.023 0.000 0.874 220 P CB -0.064 31.608 31.700 -0.048 0.000 0.790 221 I N -0.309 120.232 120.570 -0.049 0.000 2.394 221 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 221 I C 1.878 177.959 176.117 -0.060 0.000 1.136 221 I CA 1.575 62.822 61.300 -0.088 0.000 1.425 221 I CB -0.698 37.244 38.000 -0.097 0.000 1.079 221 I HN -0.050 nan 8.210 nan 0.000 0.425 222 E N 0.096 120.287 120.200 -0.014 0.000 2.107 222 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 222 E C 2.253 178.878 176.600 0.042 0.000 0.982 222 E CA 1.046 57.458 56.400 0.019 0.000 0.809 222 E CB -0.304 29.426 29.700 0.051 0.000 0.756 222 E HN 0.557 nan 8.360 nan 0.000 0.459 223 A N 1.604 124.451 122.820 0.045 0.000 1.930 223 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 223 A C 2.389 179.997 177.584 0.041 0.000 1.175 223 A CA 1.421 53.498 52.037 0.067 0.000 0.627 223 A CB -0.504 18.531 19.000 0.058 0.000 0.815 223 A HN 0.273 nan 8.150 nan 0.000 0.443 224 A N 0.119 122.941 122.820 0.003 0.000 1.877 224 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 224 A C 2.260 179.842 177.584 -0.003 0.000 1.186 224 A CA 1.803 53.837 52.037 -0.004 0.000 0.620 224 A CB -0.547 18.401 19.000 -0.086 0.000 0.822 224 A HN 0.582 nan 8.150 nan 0.000 0.443 225 R N -0.694 119.790 120.500 -0.026 0.000 2.083 225 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 225 R C 2.068 178.376 176.300 0.014 0.000 1.137 225 R CA 1.886 57.978 56.100 -0.014 0.000 0.951 225 R CB -0.502 29.787 30.300 -0.018 0.000 0.851 225 R HN 0.416 nan 8.270 nan 0.000 0.434 226 L N 0.814 122.057 121.223 0.034 0.000 2.046 226 L HA -0.016 4.323 4.340 -0.000 0.000 0.208 226 L C 2.252 179.156 176.870 0.056 0.000 1.077 226 L CA 2.410 57.280 54.840 0.051 0.000 0.747 226 L CB -1.081 41.034 42.059 0.093 0.000 0.896 226 L HN 0.338 nan 8.230 nan 0.000 0.432 227 G N -0.791 108.041 108.800 0.053 0.000 2.440 227 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 227 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 227 G C 1.705 176.620 174.900 0.025 0.000 1.154 227 G CA 1.021 46.147 45.100 0.043 0.000 0.767 227 G HN 0.428 nan 8.290 nan 0.000 0.552 228 K N 0.499 120.915 120.400 0.026 0.000 2.026 228 K HA 0.090 4.410 4.320 -0.000 0.000 0.208 228 K C 2.938 179.532 176.600 -0.010 0.000 1.048 228 K CA 0.996 57.289 56.287 0.011 0.000 0.929 228 K CB -0.238 32.275 32.500 0.021 0.000 0.713 228 K HN 0.258 nan 8.250 nan 0.000 0.439 229 A N 1.063 123.889 122.820 0.009 0.000 1.972 229 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 229 A C 2.139 179.746 177.584 0.038 0.000 1.169 229 A CA 1.735 53.783 52.037 0.019 0.000 0.635 229 A CB -0.540 18.485 19.000 0.042 0.000 0.810 229 A HN 0.231 nan 8.150 nan 0.000 0.446 230 V N -3.307 116.642 119.914 0.060 0.000 3.647 230 V HA 0.137 4.257 4.120 -0.000 0.000 0.279 230 V C 1.381 177.405 176.094 -0.117 0.000 1.314 230 V CA 1.025 63.396 62.300 0.118 0.000 1.125 230 V CB -0.436 31.455 31.823 0.113 0.000 0.907 230 V HN 0.502 nan 8.190 nan 0.000 0.434 231 E N 1.583 121.693 120.200 -0.149 0.000 2.130 231 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 231 E C -0.437 175.946 176.600 -0.362 0.000 0.998 231 E CA 2.010 58.316 56.400 -0.157 0.000 0.806 231 E CB -0.905 28.745 29.700 -0.083 0.000 0.738 231 E HN 0.597 nan 8.360 nan 0.000 0.459 232 P HA -0.134 nan 4.420 nan 0.000 0.226 232 P C 0.165 176.806 177.300 -1.098 0.000 1.153 232 P CA 1.061 63.665 63.100 -0.827 0.000 0.777 232 P CB 0.023 31.224 31.700 -0.832 0.000 0.794 233 Y N -2.511 117.552 120.300 -0.396 0.000 2.466 233 Y HA 0.109 4.659 4.550 -0.000 0.000 0.272 233 Y C 0.618 176.380 175.900 -0.230 0.000 1.169 233 Y CA -0.586 57.343 58.100 -0.286 0.000 1.285 233 Y CB -1.459 36.948 38.460 -0.087 0.000 1.078 233 Y HN 0.073 nan 8.280 nan 0.000 0.523 234 H N -0.651 118.428 119.070 0.016 0.000 2.499 234 H HA -0.161 4.395 4.556 -0.000 0.000 0.321 234 H C -0.405 174.938 175.328 0.024 0.000 1.026 234 H CA -0.232 55.825 56.048 0.014 0.000 1.077 234 H CB -1.665 28.117 29.762 0.032 0.000 1.612 234 H HN 0.162 nan 8.280 nan 0.000 0.374 235 L N 0.529 121.781 121.223 0.049 0.000 2.461 235 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 235 L C 2.027 178.943 176.870 0.076 0.000 1.197 235 L CA 0.367 55.204 54.840 -0.005 0.000 0.836 235 L CB -0.090 41.884 42.059 -0.143 0.000 1.105 235 L HN 0.349 nan 8.230 nan 0.000 0.477 236 F N 2.483 122.367 119.950 -0.109 0.000 2.134 236 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 236 F C 0.246 176.033 175.800 -0.020 0.000 1.097 236 F CA 1.144 59.045 58.000 -0.164 0.000 1.264 236 F CB 0.221 38.946 39.000 -0.458 0.000 1.001 236 F HN 0.541 nan 8.300 nan 0.000 0.479 237 W N -0.659 120.633 121.300 -0.013 0.000 3.057 237 W HA 0.503 5.163 4.660 -0.000 0.000 0.328 237 W C -2.754 173.729 176.519 -0.059 0.000 1.232 237 W CA -2.293 55.009 57.345 -0.071 0.000 1.187 237 W CB 0.030 29.410 29.460 -0.133 0.000 1.417 237 W HN -0.172 nan 8.180 nan 0.000 0.569 238 L N 3.366 124.800 121.223 0.351 0.000 2.342 238 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 238 L C -0.024 176.868 176.870 0.037 0.000 0.997 238 L CA -0.823 54.153 54.840 0.226 0.000 0.838 238 L CB 1.100 43.242 42.059 0.138 0.000 1.224 238 L HN 0.546 nan 8.230 nan 0.000 0.416 239 E N 1.875 122.052 120.200 -0.039 0.000 2.227 239 E HA 0.392 4.741 4.350 -0.000 0.000 0.268 239 E C -0.488 176.008 176.600 -0.173 0.000 0.990 239 E CA -0.707 55.519 56.400 -0.290 0.000 0.856 239 E CB 1.097 30.505 29.700 -0.487 0.000 1.159 239 E HN 0.491 nan 8.360 nan 0.000 0.401 240 D N 1.013 121.296 120.400 -0.195 0.000 2.686 240 D HA -0.216 4.424 4.640 -0.000 0.000 0.235 240 D C 0.141 176.433 176.300 -0.013 0.000 1.160 240 D CA 0.597 54.531 54.000 -0.110 0.000 0.645 240 D CB -1.251 39.486 40.800 -0.105 0.000 1.039 240 D HN 0.599 nan 8.370 nan 0.000 0.423 241 C N -0.915 118.383 119.300 -0.004 0.000 2.413 241 C HA 0.072 4.532 4.460 -0.000 0.000 0.276 241 C C 1.474 176.507 174.990 0.072 0.000 1.236 241 C CA 0.818 59.866 59.018 0.050 0.000 1.735 241 C CB -0.970 26.797 27.740 0.045 0.000 2.031 241 C HN 0.542 nan 8.230 nan 0.000 0.474 242 V N -4.729 115.223 119.914 0.064 0.000 3.159 242 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 242 V C -3.222 172.922 176.094 0.083 0.000 1.190 242 V CA -2.510 59.840 62.300 0.083 0.000 1.037 242 V CB 0.918 32.769 31.823 0.047 0.000 1.060 242 V HN -0.155 nan 8.190 nan 0.000 0.437 243 P HA 0.443 nan 4.420 nan 0.000 0.267 243 P C -0.065 177.266 177.300 0.053 0.000 1.209 243 P CA 0.319 63.441 63.100 0.036 0.000 0.763 243 P CB 1.127 32.857 31.700 0.049 0.000 0.816 244 A N 3.258 126.128 122.820 0.084 0.000 2.713 244 A HA 0.145 4.464 4.320 -0.000 0.000 0.296 244 A C 1.323 179.014 177.584 0.178 0.000 1.255 244 A CA -0.101 52.031 52.037 0.158 0.000 0.955 244 A CB -0.483 18.666 19.000 0.249 0.000 1.149 244 A HN 0.400 nan 8.150 nan 0.000 0.538 245 E N 0.673 120.941 120.200 0.112 0.000 2.153 245 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 245 E C 0.845 177.470 176.600 0.041 0.000 0.988 245 E CA 0.838 57.278 56.400 0.068 0.000 0.811 245 E CB 0.027 29.754 29.700 0.046 0.000 0.746 245 E HN 0.582 nan 8.360 nan 0.000 0.466 246 N N 0.900 119.631 118.700 0.053 0.000 2.527 246 N HA 0.023 4.763 4.740 -0.000 0.000 0.236 246 N C 0.045 175.601 175.510 0.076 0.000 0.999 246 N CA 0.080 53.160 53.050 0.049 0.000 0.935 246 N CB 0.739 39.248 38.487 0.036 0.000 1.132 246 N HN 0.049 nan 8.380 nan 0.000 0.511 247 Q N 1.786 121.648 119.800 0.104 0.000 2.234 247 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 247 Q C 0.575 176.715 176.000 0.233 0.000 0.980 247 Q CA 1.370 57.286 55.803 0.189 0.000 0.869 247 Q CB 0.182 29.038 28.738 0.197 0.000 0.912 247 Q HN 0.703 nan 8.270 nan 0.000 0.436 248 E N 0.068 120.359 120.200 0.152 0.000 2.333 248 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 248 E C 1.785 178.243 176.600 -0.235 0.000 1.007 248 E CA 0.638 57.010 56.400 -0.047 0.000 0.845 248 E CB 0.092 29.805 29.700 0.022 0.000 0.766 248 E HN 0.197 nan 8.360 nan 0.000 0.507 249 S N 0.732 116.375 115.700 -0.095 0.000 2.419 249 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 249 S C 1.706 176.206 174.600 -0.166 0.000 1.019 249 S CA 0.789 58.931 58.200 -0.096 0.000 0.982 249 S CB -0.038 63.154 63.200 -0.015 0.000 0.789 249 S HN 0.186 nan 8.310 nan 0.000 0.490 250 L N 0.754 121.838 121.223 -0.232 0.000 2.418 250 L HA 0.175 4.514 4.340 -0.000 0.000 0.218 250 L C 2.322 178.846 176.870 -0.578 0.000 1.125 250 L CA 0.516 55.195 54.840 -0.268 0.000 0.835 250 L CB -0.272 41.752 42.059 -0.058 0.000 0.953 250 L HN 0.161 nan 8.230 nan 0.000 0.454 251 R N 0.257 120.145 120.500 -1.020 0.000 2.094 251 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 251 R C 2.206 178.239 176.300 -0.446 0.000 1.137 251 R CA 1.854 57.290 56.100 -1.106 0.000 0.943 251 R CB -0.405 29.337 30.300 -0.929 0.000 0.850 251 R HN 0.289 nan 8.270 nan 0.000 0.433 252 L N 0.450 121.522 121.223 -0.252 0.000 2.079 252 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 252 L C 2.411 179.309 176.870 0.046 0.000 1.081 252 L CA 1.295 56.114 54.840 -0.036 0.000 0.752 252 L CB -0.355 41.688 42.059 -0.027 0.000 0.896 252 L HN 0.329 nan 8.230 nan 0.000 0.433 253 I N -0.818 119.722 120.570 -0.050 0.000 2.202 253 I HA -0.270 3.899 4.170 -0.000 0.000 0.242 253 I C 2.738 178.864 176.117 0.016 0.000 1.091 253 I CA 0.910 62.210 61.300 0.000 0.000 1.368 253 I CB -0.340 37.648 38.000 -0.020 0.000 1.058 253 I HN 0.167 nan 8.210 nan 0.000 0.410 254 R N 1.521 121.993 120.500 -0.047 0.000 2.120 254 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 254 R C 1.948 178.247 176.300 -0.001 0.000 1.123 254 R CA 1.543 57.642 56.100 -0.001 0.000 0.975 254 R CB -0.372 29.946 30.300 0.031 0.000 0.866 254 R HN 0.421 nan 8.270 nan 0.000 0.446 255 E N -1.785 118.390 120.200 -0.043 0.000 2.274 255 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 255 E C 0.979 177.442 176.600 -0.228 0.000 0.996 255 E CA 0.981 57.308 56.400 -0.121 0.000 0.840 255 E CB 0.057 29.655 29.700 -0.169 0.000 0.772 255 E HN 0.587 nan 8.360 nan 0.000 0.491 256 H N -1.423 117.633 119.070 -0.023 0.000 2.705 256 H HA 0.191 4.747 4.556 0.000 0.000 0.269 256 H C -0.067 175.256 175.328 -0.009 0.000 0.998 256 H CA 0.438 56.477 56.048 -0.015 0.000 1.193 256 H CB 1.230 30.981 29.762 -0.018 0.000 1.485 256 H HN -0.121 nan 8.280 nan 0.000 0.521 257 T N -0.847 113.756 114.554 0.083 0.000 2.900 257 T HA 0.243 4.593 4.350 -0.000 0.000 0.303 257 T C 0.576 175.295 174.700 0.032 0.000 1.142 257 T CA -0.392 61.740 62.100 0.054 0.000 1.007 257 T CB 1.344 70.244 68.868 0.054 0.000 1.156 257 T HN 0.194 nan 8.240 nan 0.000 0.490 258 T N -0.092 114.476 114.554 0.024 0.000 3.145 258 T HA 0.270 4.620 4.350 -0.000 0.000 0.255 258 T C 0.583 175.298 174.700 0.025 0.000 1.039 258 T CA -0.246 61.865 62.100 0.019 0.000 0.928 258 T CB -0.230 68.645 68.868 0.011 0.000 1.029 258 T HN 0.505 nan 8.240 nan 0.000 0.554 259 T N 5.028 119.600 114.554 0.030 0.000 2.814 259 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 259 T C -2.486 172.243 174.700 0.048 0.000 0.956 259 T CA -0.797 61.324 62.100 0.036 0.000 1.123 259 T CB 0.774 69.658 68.868 0.026 0.000 0.902 259 T HN 0.167 nan 8.240 nan 0.000 0.528 260 P HA 0.176 nan 4.420 nan 0.000 0.265 260 P C -0.770 176.606 177.300 0.127 0.000 1.193 260 P CA -0.025 63.128 63.100 0.089 0.000 0.765 260 P CB 0.406 32.169 31.700 0.105 0.000 0.823 261 L N 2.043 123.326 121.223 0.099 0.000 2.346 261 L HA 0.813 5.153 4.340 -0.000 0.000 0.274 261 L C 0.097 176.960 176.870 -0.011 0.000 1.007 261 L CA -0.894 53.972 54.840 0.043 0.000 0.818 261 L CB 1.988 44.064 42.059 0.029 0.000 1.284 261 L HN 0.314 nan 8.230 nan 0.000 0.424 262 A N 3.792 126.474 122.820 -0.232 0.000 2.414 262 A HA 0.911 5.231 4.320 -0.000 0.000 0.306 262 A C -1.102 176.230 177.584 -0.421 0.000 1.054 262 A CA -0.425 51.325 52.037 -0.477 0.000 0.724 262 A CB 2.027 20.169 19.000 -1.430 0.000 1.267 262 A HN 0.531 nan 8.150 nan 0.000 0.418 263 I N 0.040 120.406 120.570 -0.341 0.000 3.066 263 I HA 0.636 4.806 4.170 -0.000 0.000 0.307 263 I C 0.722 176.564 176.117 -0.457 0.000 1.366 263 I CA 0.766 61.859 61.300 -0.344 0.000 0.972 263 I CB 1.845 39.734 38.000 -0.186 0.000 1.307 263 I HN 1.619 nan 8.210 nan 0.000 0.470 264 G N 3.857 112.155 108.800 -0.837 0.000 2.148 264 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.203 264 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.203 264 G C 0.654 175.188 174.900 -0.610 0.000 0.993 264 G CA 0.490 44.828 45.100 -1.269 0.000 0.661 264 G HN 0.836 nan 8.290 nan 0.000 0.518 265 E N -0.859 119.062 120.200 -0.465 0.000 2.265 265 E HA 0.055 4.405 4.350 -0.000 0.000 0.196 265 E C 1.799 178.283 176.600 -0.194 0.000 0.996 265 E CA 1.351 57.544 56.400 -0.345 0.000 0.832 265 E CB 0.023 29.311 29.700 -0.686 0.000 0.756 265 E HN 0.697 nan 8.360 nan 0.000 0.491 266 V N 0.721 120.502 119.914 -0.222 0.000 3.483 266 V HA 0.166 4.286 4.120 -0.000 0.000 0.301 266 V C -0.430 175.767 176.094 0.172 0.000 1.389 266 V CA -0.377 61.917 62.300 -0.009 0.000 1.101 266 V CB -0.354 31.439 31.823 -0.050 0.000 0.971 266 V HN 0.087 nan 8.190 nan 0.000 0.434 267 F N 0.996 120.970 119.950 0.039 0.000 2.450 267 F HA 0.319 4.846 4.527 -0.000 0.000 0.339 267 F C 1.314 177.164 175.800 0.084 0.000 1.146 267 F CA -0.240 57.791 58.000 0.052 0.000 1.267 267 F CB 0.340 39.368 39.000 0.048 0.000 1.178 267 F HN 0.126 nan 8.300 nan 0.000 0.585 268 N N -0.731 118.128 118.700 0.265 0.000 2.210 268 N HA 0.056 4.796 4.740 -0.000 0.000 0.203 268 N C -0.405 175.216 175.510 0.185 0.000 1.175 268 N CA -0.038 53.128 53.050 0.194 0.000 0.894 268 N CB 0.723 39.291 38.487 0.135 0.000 1.041 268 N HN 0.395 nan 8.380 nan 0.000 0.506 269 S N -0.591 115.199 115.700 0.150 0.000 2.588 269 S HA 0.357 4.827 4.470 -0.000 0.000 0.275 269 S C 0.430 175.047 174.600 0.028 0.000 1.130 269 S CA -0.800 57.478 58.200 0.130 0.000 0.855 269 S CB 1.219 64.539 63.200 0.199 0.000 1.116 269 S HN 0.169 nan 8.310 nan 0.000 0.472 270 I N 2.145 122.682 120.570 -0.056 0.000 2.567 270 I HA -0.104 4.066 4.170 -0.000 0.000 0.257 270 I C 1.405 177.399 176.117 -0.206 0.000 1.184 270 I CA 1.544 62.757 61.300 -0.146 0.000 1.451 270 I CB -0.095 37.764 38.000 -0.235 0.000 1.089 270 I HN 0.851 nan 8.210 nan 0.000 0.441 271 H N -0.025 119.045 119.070 0.001 0.000 2.559 271 H HA -0.054 4.502 4.556 -0.000 0.000 0.273 271 H C 1.217 176.468 175.328 -0.128 0.000 1.000 271 H CA 0.791 56.820 56.048 -0.031 0.000 1.195 271 H CB 0.050 29.827 29.762 0.026 0.000 1.368 271 H HN 0.370 nan 8.280 nan 0.000 0.592 272 D N -0.493 119.809 120.400 -0.164 0.000 2.348 272 D HA -0.033 4.607 4.640 -0.000 0.000 0.211 272 D C 1.331 177.238 176.300 -0.655 0.000 0.998 272 D CA 0.697 54.379 54.000 -0.530 0.000 0.873 272 D CB 0.274 40.516 40.800 -0.931 0.000 0.925 272 D HN 0.565 nan 8.370 nan 0.000 0.524 273 C N -1.490 117.636 119.300 -0.291 0.000 3.785 273 C HA 0.414 4.873 4.460 -0.000 0.000 0.312 273 C C 2.119 177.072 174.990 -0.063 0.000 1.566 273 C CA -0.854 58.107 59.018 -0.095 0.000 1.837 273 C CB -0.139 27.668 27.740 0.113 0.000 2.826 273 C HN 0.043 nan 8.230 nan 0.000 0.667 274 R N 2.049 122.500 120.500 -0.082 0.000 2.096 274 R HA -0.173 4.166 4.340 -0.000 0.000 0.240 274 R C 2.013 178.213 176.300 -0.166 0.000 1.139 274 R CA 2.463 58.505 56.100 -0.097 0.000 0.952 274 R CB -0.211 30.064 30.300 -0.041 0.000 0.854 274 R HN 0.700 nan 8.270 nan 0.000 0.436 275 E N 0.313 120.427 120.200 -0.142 0.000 2.072 275 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 275 E C 2.135 178.515 176.600 -0.366 0.000 0.985 275 E CA 1.384 57.639 56.400 -0.241 0.000 0.801 275 E CB -0.104 29.525 29.700 -0.118 0.000 0.750 275 E HN 0.343 nan 8.360 nan 0.000 0.452 276 L N 0.668 121.818 121.223 -0.122 0.000 2.013 276 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 276 L C 2.445 179.205 176.870 -0.183 0.000 1.073 276 L CA 1.167 56.010 54.840 0.005 0.000 0.753 276 L CB -0.457 41.707 42.059 0.175 0.000 0.890 276 L HN 0.183 nan 8.230 nan 0.000 0.432 277 I N -0.817 119.626 120.570 -0.212 0.000 2.193 277 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 277 I C 2.612 178.332 176.117 -0.662 0.000 1.084 277 I CA 1.251 62.382 61.300 -0.281 0.000 1.365 277 I CB -0.277 37.618 38.000 -0.176 0.000 1.064 277 I HN 0.298 nan 8.210 nan 0.000 0.410 278 Q N 0.433 119.730 119.800 -0.838 0.000 2.224 278 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 278 Q C 1.377 176.841 176.000 -0.894 0.000 0.970 278 Q CA 0.943 55.969 55.803 -1.295 0.000 0.865 278 Q CB -0.113 28.187 28.738 -0.731 0.000 0.922 278 Q HN 0.501 nan 8.270 nan 0.000 0.445 279 N N 0.561 118.763 118.700 -0.831 0.000 2.336 279 N HA -0.011 4.728 4.740 -0.000 0.000 0.189 279 N C -0.511 174.599 175.510 -0.667 0.000 1.113 279 N CA 0.246 52.744 53.050 -0.920 0.000 0.858 279 N CB 0.553 37.889 38.487 -1.918 0.000 0.970 279 N HN 0.220 nan 8.380 nan 0.000 0.471 280 Q N -0.986 118.564 119.800 -0.417 0.000 2.463 280 Q HA -0.174 4.166 4.340 -0.000 0.000 0.299 280 Q C -0.457 175.587 176.000 0.074 0.000 1.353 280 Q CA 0.160 55.907 55.803 -0.094 0.000 0.828 280 Q CB -1.446 27.314 28.738 0.037 0.000 1.157 280 Q HN 0.483 nan 8.270 nan 0.000 0.436 281 W N 0.154 121.436 121.300 -0.030 0.000 3.278 281 W HA 0.337 4.997 4.660 0.000 0.000 0.308 281 W C 1.047 177.556 176.519 -0.017 0.000 1.253 281 W CA 0.339 57.674 57.345 -0.016 0.000 1.759 281 W CB 0.181 29.635 29.460 -0.010 0.000 1.093 281 W HN 0.363 nan 8.180 nan 0.000 0.648 282 I N -3.537 117.129 120.570 0.161 0.000 3.095 282 I HA 0.449 4.619 4.170 -0.000 0.000 0.310 282 I C 0.342 176.452 176.117 -0.010 0.000 1.196 282 I CA -0.733 60.609 61.300 0.071 0.000 0.985 282 I CB 2.279 40.314 38.000 0.058 0.000 1.250 282 I HN -0.372 nan 8.210 nan 0.000 0.446 283 D N 0.991 121.349 120.400 -0.070 0.000 2.454 283 D HA 0.165 4.805 4.640 -0.000 0.000 0.219 283 D C -0.882 175.070 176.300 -0.581 0.000 1.081 283 D CA 1.001 54.829 54.000 -0.287 0.000 0.867 283 D CB 0.809 41.437 40.800 -0.287 0.000 1.054 283 D HN 0.450 nan 8.370 nan 0.000 0.500 284 Y N 0.305 120.548 120.300 -0.095 0.000 2.470 284 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 284 Y C -0.636 175.165 175.900 -0.165 0.000 1.021 284 Y CA -1.140 56.888 58.100 -0.120 0.000 1.025 284 Y CB 2.072 40.447 38.460 -0.142 0.000 1.266 284 Y HN -0.266 nan 8.280 nan 0.000 0.448 285 I N 3.781 124.377 120.570 0.045 0.000 2.336 285 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 285 I C 0.473 176.610 176.117 0.035 0.000 0.991 285 I CA -0.340 60.978 61.300 0.030 0.000 1.227 285 I CB 0.894 38.941 38.000 0.079 0.000 1.366 285 I HN 0.628 nan 8.210 nan 0.000 0.466 286 R N 5.520 126.001 120.500 -0.032 0.000 2.312 286 R HA 0.221 4.561 4.340 -0.000 0.000 0.205 286 R C 0.467 176.848 176.300 0.134 0.000 0.904 286 R CA -0.128 55.983 56.100 0.018 0.000 1.052 286 R CB -0.190 30.013 30.300 -0.162 0.000 1.014 286 R HN 0.586 nan 8.270 nan 0.000 0.503 287 M N 4.141 123.820 119.600 0.131 0.000 2.290 287 M HA 0.005 4.484 4.480 -0.000 0.000 0.356 287 M C -2.113 174.289 176.300 0.169 0.000 1.448 287 M CA -0.621 54.776 55.300 0.161 0.000 0.993 287 M CB 0.644 33.372 32.600 0.214 0.000 1.934 287 M HN -0.160 nan 8.290 nan 0.000 0.461 288 P HA 0.164 nan 4.420 nan 0.000 0.285 288 P C 0.326 177.412 177.300 -0.356 0.000 1.269 288 P CA -0.531 62.404 63.100 -0.274 0.000 0.844 288 P CB 1.098 32.668 31.700 -0.216 0.000 1.094 289 L N 0.702 121.553 121.223 -0.621 0.000 1.997 289 L HA -0.245 4.094 4.340 -0.000 0.000 0.216 289 L C 2.710 179.485 176.870 -0.159 0.000 1.074 289 L CA 3.055 57.655 54.840 -0.400 0.000 0.763 289 L CB -1.594 40.201 42.059 -0.440 0.000 0.890 289 L HN 0.533 nan 8.230 nan 0.000 0.434 290 T N -3.902 110.557 114.554 -0.158 0.000 2.788 290 T HA -0.237 4.112 4.350 -0.000 0.000 0.268 290 T C 1.557 176.364 174.700 0.178 0.000 1.044 290 T CA 1.507 63.605 62.100 -0.002 0.000 1.139 290 T CB -0.654 68.210 68.868 -0.007 0.000 0.867 290 T HN 0.513 nan 8.240 nan 0.000 0.454 291 H N 0.047 119.113 119.070 -0.008 0.000 2.548 291 H HA 0.354 4.910 4.556 -0.000 0.000 0.265 291 H C 1.922 177.285 175.328 0.058 0.000 0.969 291 H CA -0.046 56.020 56.048 0.030 0.000 1.155 291 H CB 0.217 30.012 29.762 0.054 0.000 1.394 291 H HN 0.533 nan 8.280 nan 0.000 0.570 292 G N -0.212 108.685 108.800 0.162 0.000 3.820 292 G HA2 0.325 4.285 3.960 -0.000 0.000 0.293 292 G HA3 0.325 4.285 3.960 -0.000 0.000 0.293 292 G C 1.019 176.032 174.900 0.189 0.000 1.152 292 G CA 0.107 45.301 45.100 0.158 0.000 0.921 292 G HN 0.444 nan 8.290 nan 0.000 0.544 293 G N -1.024 107.900 108.800 0.206 0.000 2.162 293 G HA2 0.217 4.176 3.960 -0.000 0.000 0.260 293 G HA3 0.217 4.176 3.960 -0.000 0.000 0.260 293 G C 1.099 176.240 174.900 0.402 0.000 0.976 293 G CA 0.652 45.952 45.100 0.334 0.000 0.655 293 G HN 2.188 nan 8.290 nan 0.000 0.533 294 G N -0.997 107.926 108.800 0.205 0.000 2.698 294 G HA2 0.013 3.972 3.960 -0.000 0.000 0.225 294 G HA3 0.013 3.972 3.960 -0.000 0.000 0.225 294 G C 0.729 175.689 174.900 0.101 0.000 1.345 294 G CA -0.111 45.090 45.100 0.168 0.000 0.871 294 G HN 0.841 nan 8.290 nan 0.000 0.540 295 I N 0.743 121.361 120.570 0.081 0.000 2.208 295 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 295 I C 3.071 179.201 176.117 0.022 0.000 1.097 295 I CA 2.713 64.004 61.300 -0.016 0.000 1.363 295 I CB -1.897 35.859 38.000 -0.407 0.000 1.051 295 I HN 0.694 nan 8.210 nan 0.000 0.413 296 T N 1.379 116.001 114.554 0.113 0.000 2.684 296 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 296 T C 2.031 176.617 174.700 -0.191 0.000 1.036 296 T CA 1.838 63.941 62.100 0.005 0.000 1.148 296 T CB -0.285 68.553 68.868 -0.050 0.000 0.863 296 T HN 0.484 nan 8.240 nan 0.000 0.436 297 A N 0.677 123.388 122.820 -0.181 0.000 1.897 297 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 297 A C 2.156 179.742 177.584 0.004 0.000 1.181 297 A CA 1.289 53.230 52.037 -0.159 0.000 0.620 297 A CB -0.537 18.520 19.000 0.096 0.000 0.821 297 A HN 0.353 nan 8.150 nan 0.000 0.443 298 M N -0.649 118.994 119.600 0.073 0.000 2.476 298 M HA 0.069 4.549 4.480 -0.000 0.000 0.262 298 M C 1.898 178.404 176.300 0.344 0.000 1.079 298 M CA 0.899 56.271 55.300 0.121 0.000 1.104 298 M CB -0.573 31.985 32.600 -0.071 0.000 1.409 298 M HN 0.492 nan 8.290 nan 0.000 0.467 299 R N -0.577 120.160 120.500 0.396 0.000 2.092 299 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 299 R C 2.075 178.541 176.300 0.276 0.000 1.119 299 R CA 1.471 57.858 56.100 0.480 0.000 0.970 299 R CB 0.029 30.458 30.300 0.214 0.000 0.864 299 R HN 0.307 nan 8.270 nan 0.000 0.440 300 R N -0.045 120.530 120.500 0.125 0.000 2.073 300 R HA -0.074 4.265 4.340 -0.000 0.000 0.229 300 R C 2.366 178.709 176.300 0.072 0.000 1.120 300 R CA 1.474 57.606 56.100 0.054 0.000 0.967 300 R CB -0.354 29.916 30.300 -0.050 0.000 0.862 300 R HN 0.245 nan 8.270 nan 0.000 0.436 301 V N -1.304 118.665 119.914 0.092 0.000 2.407 301 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 301 V C 2.274 178.442 176.094 0.124 0.000 1.055 301 V CA 1.773 64.127 62.300 0.090 0.000 1.049 301 V CB -0.922 30.965 31.823 0.106 0.000 0.662 301 V HN 0.240 nan 8.190 nan 0.000 0.455 302 A N 0.562 123.504 122.820 0.204 0.000 1.902 302 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 302 A C 1.925 179.567 177.584 0.097 0.000 1.181 302 A CA 2.001 54.149 52.037 0.185 0.000 0.623 302 A CB -0.887 18.319 19.000 0.343 0.000 0.818 302 A HN 0.576 nan 8.150 nan 0.000 0.443 303 D N -0.388 120.079 120.400 0.112 0.000 2.104 303 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 303 D C 1.857 178.183 176.300 0.042 0.000 0.994 303 D CA 1.391 55.429 54.000 0.063 0.000 0.830 303 D CB -0.493 40.352 40.800 0.075 0.000 0.959 303 D HN 0.330 nan 8.370 nan 0.000 0.452 304 L N 0.946 122.204 121.223 0.059 0.000 2.012 304 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 304 L C 2.123 179.064 176.870 0.117 0.000 1.073 304 L CA 2.003 56.891 54.840 0.081 0.000 0.748 304 L CB -0.907 41.184 42.059 0.054 0.000 0.891 304 L HN -0.001 nan 8.230 nan 0.000 0.431 305 A N -0.733 122.133 122.820 0.077 0.000 1.908 305 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 305 A C 2.469 180.069 177.584 0.027 0.000 1.181 305 A CA 2.367 54.443 52.037 0.064 0.000 0.627 305 A CB -1.277 17.743 19.000 0.033 0.000 0.818 305 A HN 0.704 nan 8.150 nan 0.000 0.445 306 S N -0.103 115.583 115.700 -0.024 0.000 2.419 306 S HA -0.066 4.404 4.470 -0.000 0.000 0.233 306 S C 1.728 176.210 174.600 -0.196 0.000 1.016 306 S CA 1.364 59.502 58.200 -0.103 0.000 0.974 306 S CB -0.679 62.460 63.200 -0.101 0.000 0.786 306 S HN 0.461 nan 8.310 nan 0.000 0.492 307 L N -0.963 120.158 121.223 -0.171 0.000 2.362 307 L HA 0.055 4.395 4.340 -0.000 0.000 0.219 307 L C 0.995 177.424 176.870 -0.735 0.000 1.134 307 L CA 1.019 55.614 54.840 -0.408 0.000 0.807 307 L CB -0.264 41.567 42.059 -0.380 0.000 0.927 307 L HN 0.389 nan 8.230 nan 0.000 0.447 308 Y N -2.294 117.869 120.300 -0.229 0.000 2.706 308 Y HA 0.225 4.775 4.550 0.000 0.000 0.255 308 Y C 0.508 176.341 175.900 -0.112 0.000 1.163 308 Y CA -0.741 57.251 58.100 -0.180 0.000 1.174 308 Y CB -0.074 38.330 38.460 -0.094 0.000 1.200 308 Y HN 0.131 nan 8.280 nan 0.000 0.544 309 H N -2.378 116.675 119.070 -0.028 0.000 3.211 309 H HA -0.149 4.407 4.556 -0.000 0.000 0.240 309 H C -0.021 175.235 175.328 -0.121 0.000 1.148 309 H CA 0.692 56.694 56.048 -0.076 0.000 1.160 309 H CB -1.676 28.040 29.762 -0.076 0.000 1.232 309 H HN 0.079 nan 8.280 nan 0.000 0.321 310 V N 1.894 121.795 119.914 -0.021 0.000 2.583 310 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 310 V C 1.084 177.093 176.094 -0.141 0.000 1.051 310 V CA 0.042 62.276 62.300 -0.108 0.000 1.010 310 V CB 1.861 33.658 31.823 -0.043 0.000 0.988 310 V HN 0.162 nan 8.190 nan 0.000 0.478 311 R N 1.628 121.975 120.500 -0.254 0.000 2.828 311 R HA 0.578 4.918 4.340 -0.000 0.000 0.264 311 R C -0.113 176.181 176.300 -0.009 0.000 1.022 311 R CA -0.675 55.338 56.100 -0.145 0.000 1.021 311 R CB 1.726 31.916 30.300 -0.182 0.000 1.163 311 R HN 0.819 nan 8.270 nan 0.000 0.494 312 T N -1.762 112.770 114.554 -0.037 0.000 2.907 312 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 312 T C 0.643 175.326 174.700 -0.029 0.000 1.017 312 T CA -0.513 61.514 62.100 -0.121 0.000 1.118 312 T CB 1.310 69.965 68.868 -0.355 0.000 0.948 312 T HN 0.725 nan 8.240 nan 0.000 0.531 313 G N 2.308 111.134 108.800 0.044 0.000 4.632 313 G HA2 0.381 4.341 3.960 -0.000 0.000 0.244 313 G HA3 0.381 4.341 3.960 -0.000 0.000 0.244 313 G C -0.179 174.926 174.900 0.342 0.000 1.070 313 G CA -0.850 44.421 45.100 0.285 0.000 0.791 313 G HN 0.789 nan 8.290 nan 0.000 0.544 314 F N 1.593 121.677 119.950 0.223 0.000 2.579 314 F HA -0.064 4.463 4.527 -0.000 0.000 0.397 314 F C 1.443 177.369 175.800 0.209 0.000 1.027 314 F CA -0.399 57.696 58.000 0.158 0.000 1.217 314 F CB 0.591 39.650 39.000 0.098 0.000 0.986 314 F HN 0.356 nan 8.300 nan 0.000 0.551 315 H N 3.365 122.588 119.070 0.255 0.000 2.929 315 H HA 0.274 4.830 4.556 -0.000 0.000 0.317 315 H C 0.244 175.611 175.328 0.065 0.000 1.031 315 H CA -0.668 55.467 56.048 0.145 0.000 1.466 315 H CB 0.931 30.724 29.762 0.051 0.000 1.482 315 H HN 0.630 nan 8.280 nan 0.000 0.561 316 G N 7.248 115.948 108.800 -0.167 0.000 4.876 316 G HA2 0.200 4.160 3.960 -0.000 0.000 0.304 316 G HA3 0.200 4.160 3.960 -0.000 0.000 0.304 316 G C -2.856 171.847 174.900 -0.328 0.000 1.396 316 G CA -0.981 43.975 45.100 -0.239 0.000 0.978 316 G HN 0.510 nan 8.290 nan 0.000 0.565 317 P HA 0.146 nan 4.420 nan 0.000 0.289 317 P C 1.222 178.402 177.300 -0.200 0.000 1.299 317 P CA 0.024 62.928 63.100 -0.327 0.000 0.766 317 P CB 1.112 32.633 31.700 -0.299 0.000 1.226 318 T N -3.636 110.846 114.554 -0.120 0.000 2.951 318 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 318 T C 1.120 175.985 174.700 0.275 0.000 1.073 318 T CA 1.034 63.155 62.100 0.036 0.000 1.134 318 T CB -1.112 67.783 68.868 0.046 0.000 0.884 318 T HN 0.473 nan 8.240 nan 0.000 0.479 319 D N 0.635 121.105 120.400 0.116 0.000 2.371 319 D HA 0.002 4.642 4.640 -0.000 0.000 0.234 319 D C -0.004 176.439 176.300 0.240 0.000 1.049 319 D CA -0.033 54.046 54.000 0.131 0.000 0.907 319 D CB -0.125 40.708 40.800 0.054 0.000 0.891 319 D HN 0.316 nan 8.370 nan 0.000 0.531 320 L N 1.828 123.172 121.223 0.203 0.000 2.294 320 L HA 0.169 4.508 4.340 -0.000 0.000 0.283 320 L C 0.436 177.351 176.870 0.074 0.000 1.015 320 L CA -0.830 54.044 54.840 0.058 0.000 0.831 320 L CB 1.490 43.464 42.059 -0.140 0.000 1.217 320 L HN -0.004 nan 8.230 nan 0.000 0.420 321 S N 4.446 120.042 115.700 -0.173 0.000 2.580 321 S HA 0.217 4.686 4.470 -0.000 0.000 0.266 321 S C -1.706 172.455 174.600 -0.731 0.000 1.354 321 S CA -0.575 57.086 58.200 -0.898 0.000 1.008 321 S CB 0.421 62.849 63.200 -1.288 0.000 0.898 321 S HN 0.534 nan 8.310 nan 0.000 0.555 322 P HA -0.046 nan 4.420 nan 0.000 0.223 322 P C 1.387 178.455 177.300 -0.387 0.000 1.144 322 P CA 0.539 63.332 63.100 -0.512 0.000 0.783 322 P CB -0.131 31.293 31.700 -0.459 0.000 0.771 323 V N -0.598 118.989 119.914 -0.546 0.000 2.261 323 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 323 V C 2.598 178.450 176.094 -0.405 0.000 1.047 323 V CA 2.124 64.179 62.300 -0.407 0.000 1.015 323 V CB -1.587 30.031 31.823 -0.342 0.000 0.642 323 V HN 0.270 nan 8.190 nan 0.000 0.446 324 C N -0.143 118.943 119.300 -0.357 0.000 2.429 324 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 324 C C 2.646 177.438 174.990 -0.330 0.000 1.262 324 C CA 1.308 60.143 59.018 -0.305 0.000 1.733 324 C CB -1.056 26.524 27.740 -0.267 0.000 2.010 324 C HN 0.580 nan 8.230 nan 0.000 0.483 325 L N 1.810 122.816 121.223 -0.361 0.000 2.046 325 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 325 L C 2.493 178.970 176.870 -0.654 0.000 1.077 325 L CA 2.576 57.122 54.840 -0.490 0.000 0.747 325 L CB -1.385 40.356 42.059 -0.531 0.000 0.896 325 L HN 0.424 nan 8.230 nan 0.000 0.432 326 G N -1.241 107.236 108.800 -0.538 0.000 2.421 326 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 326 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 326 G C 1.597 176.433 174.900 -0.106 0.000 1.171 326 G CA 0.783 45.688 45.100 -0.325 0.000 0.775 326 G HN 0.626 nan 8.290 nan 0.000 0.543 327 A N 1.097 123.849 122.820 -0.112 0.000 1.933 327 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 327 A C 2.788 180.423 177.584 0.085 0.000 1.175 327 A CA 2.144 54.213 52.037 0.053 0.000 0.628 327 A CB -0.689 18.269 19.000 -0.069 0.000 0.814 327 A HN 0.754 nan 8.150 nan 0.000 0.444 328 A N 0.033 122.806 122.820 -0.078 0.000 1.933 328 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 328 A C 2.088 179.771 177.584 0.166 0.000 1.175 328 A CA 1.474 53.524 52.037 0.022 0.000 0.628 328 A CB -0.573 18.351 19.000 -0.127 0.000 0.814 328 A HN 0.505 nan 8.150 nan 0.000 0.444 329 I N -1.294 119.216 120.570 -0.100 0.000 2.315 329 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 329 I C 2.461 178.551 176.117 -0.044 0.000 1.117 329 I CA 1.109 62.310 61.300 -0.166 0.000 1.404 329 I CB -0.577 37.138 38.000 -0.476 0.000 1.071 329 I HN 0.390 nan 8.210 nan 0.000 0.419 330 H N -0.004 119.137 119.070 0.118 0.000 2.321 330 H HA -0.183 4.373 4.556 -0.000 0.000 0.300 330 H C 2.150 177.653 175.328 0.292 0.000 1.087 330 H CA 1.779 57.956 56.048 0.215 0.000 1.319 330 H CB -0.513 29.392 29.762 0.239 0.000 1.379 330 H HN 0.293 nan 8.280 nan 0.000 0.501 331 F N 2.113 122.262 119.950 0.331 0.000 2.095 331 F HA -0.220 4.307 4.527 0.000 0.000 0.298 331 F C 2.045 178.054 175.800 0.349 0.000 1.104 331 F CA 1.528 59.781 58.000 0.422 0.000 1.232 331 F CB 0.015 39.291 39.000 0.460 0.000 0.987 331 F HN 0.024 nan 8.300 nan 0.000 0.475 332 D N -0.599 120.105 120.400 0.507 0.000 2.182 332 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 332 D C 2.233 178.419 176.300 -0.188 0.000 0.986 332 D CA 1.814 55.910 54.000 0.160 0.000 0.847 332 D CB -0.634 40.180 40.800 0.023 0.000 0.942 332 D HN 0.304 nan 8.370 nan 0.000 0.467 333 T N -0.379 114.124 114.554 -0.085 0.000 2.904 333 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 333 T C 1.535 176.195 174.700 -0.067 0.000 1.059 333 T CA 0.938 62.935 62.100 -0.171 0.000 1.137 333 T CB -0.049 68.683 68.868 -0.225 0.000 0.879 333 T HN 0.375 nan 8.240 nan 0.000 0.467 334 W N 1.705 122.943 121.300 -0.102 0.000 2.601 334 W HA 0.359 5.019 4.660 -0.000 0.000 0.292 334 W C 0.488 176.925 176.519 -0.136 0.000 1.153 334 W CA -0.446 56.841 57.345 -0.097 0.000 1.448 334 W CB -0.576 28.823 29.460 -0.101 0.000 1.113 334 W HN -0.150 nan 8.180 nan 0.000 0.548 335 V N 5.793 125.038 119.914 -1.114 0.000 2.644 335 V HA -0.129 3.991 4.120 -0.000 0.000 0.303 335 V C -0.635 174.998 176.094 -0.768 0.000 1.058 335 V CA 0.010 61.407 62.300 -1.504 0.000 1.228 335 V CB 0.934 32.305 31.823 -0.753 0.000 0.861 335 V HN 0.141 nan 8.190 nan 0.000 0.484 336 P HA -0.121 nan 4.420 nan 0.000 0.216 336 P C 0.485 177.681 177.300 -0.172 0.000 1.153 336 P CA 1.136 64.028 63.100 -0.348 0.000 0.848 336 P CB -0.097 31.427 31.700 -0.292 0.000 0.787 337 N N 0.151 118.751 118.700 -0.167 0.000 3.250 337 N HA 0.015 4.755 4.740 -0.000 0.000 0.307 337 N C -0.570 174.934 175.510 -0.009 0.000 1.355 337 N CA -0.686 52.320 53.050 -0.074 0.000 1.192 337 N CB -1.023 37.410 38.487 -0.090 0.000 1.478 337 N HN 0.040 nan 8.380 nan 0.000 0.543 338 F N 0.838 120.732 119.950 -0.092 0.000 2.443 338 F HA 0.530 5.057 4.527 -0.000 0.000 0.353 338 F C 1.115 176.963 175.800 0.080 0.000 1.101 338 F CA -0.211 57.771 58.000 -0.030 0.000 1.226 338 F CB 1.135 40.114 39.000 -0.035 0.000 1.140 338 F HN 0.193 nan 8.300 nan 0.000 0.557 339 G N 5.500 113.825 108.800 -0.792 0.000 2.805 339 G HA2 0.284 4.244 3.960 -0.000 0.000 0.214 339 G HA3 0.284 4.244 3.960 -0.000 0.000 0.214 339 G C -0.430 174.023 174.900 -0.745 0.000 1.220 339 G CA 0.349 45.244 45.100 -0.341 0.000 0.854 339 G HN 0.685 nan 8.290 nan 0.000 0.623 340 I N -1.274 118.794 120.570 -0.837 0.000 2.961 340 I HA 0.406 4.576 4.170 -0.000 0.000 0.303 340 I C -2.199 173.922 176.117 0.006 0.000 1.505 340 I CA -0.899 60.150 61.300 -0.418 0.000 0.964 340 I CB 2.394 40.241 38.000 -0.255 0.000 1.348 340 I HN 0.196 nan 8.210 nan 0.000 0.508 341 Q N 4.128 124.096 119.800 0.279 0.000 2.330 341 Q HA 0.365 4.705 4.340 -0.000 0.000 0.269 341 Q C -1.169 174.864 176.000 0.055 0.000 1.022 341 Q CA -0.403 55.591 55.803 0.319 0.000 0.796 341 Q CB 1.674 30.689 28.738 0.463 0.000 1.271 341 Q HN 0.513 nan 8.270 nan 0.000 0.450 342 E N 2.605 122.773 120.200 -0.053 0.000 2.338 342 E HA 0.122 4.472 4.350 -0.000 0.000 0.272 342 E C -1.194 175.296 176.600 -0.184 0.000 1.029 342 E CA -0.264 55.795 56.400 -0.569 0.000 0.872 342 E CB 0.501 30.085 29.700 -0.193 0.000 1.015 342 E HN 0.647 nan 8.360 nan 0.000 0.417 343 H N 5.145 123.978 119.070 -0.395 0.000 2.970 343 H HA 0.306 4.862 4.556 -0.000 0.000 0.315 343 H C -1.291 173.870 175.328 -0.279 0.000 0.992 343 H CA -0.687 55.247 56.048 -0.189 0.000 1.363 343 H CB 0.496 30.200 29.762 -0.096 0.000 1.532 343 H HN 0.498 nan 8.280 nan 0.000 0.514 344 M N 7.090 126.465 119.600 -0.376 0.000 2.016 344 M HA 0.289 4.769 4.480 -0.000 0.000 0.315 344 M C -2.479 173.500 176.300 -0.535 0.000 0.930 344 M CA -1.739 53.233 55.300 -0.547 0.000 0.899 344 M CB 1.585 33.881 32.600 -0.508 0.000 1.401 344 M HN 0.426 nan 8.290 nan 0.000 0.386 345 P HA -0.094 nan 4.420 nan 0.000 0.263 345 P C -0.573 176.602 177.300 -0.208 0.000 1.168 345 P CA 0.676 63.563 63.100 -0.355 0.000 0.759 345 P CB 0.328 31.838 31.700 -0.317 0.000 0.782 346 H N 0.153 119.256 119.070 0.056 0.000 2.544 346 H HA 0.182 4.738 4.556 -0.000 0.000 0.365 346 H C 0.823 176.196 175.328 0.074 0.000 1.268 346 H CA 0.072 56.166 56.048 0.076 0.000 1.400 346 H CB 0.460 30.277 29.762 0.091 0.000 1.538 346 H HN 0.371 nan 8.280 nan 0.000 0.597 347 T N -1.354 113.340 114.554 0.232 0.000 2.868 347 T HA -0.003 4.347 4.350 -0.000 0.000 0.292 347 T C 0.872 175.652 174.700 0.134 0.000 1.028 347 T CA -0.785 61.397 62.100 0.136 0.000 1.059 347 T CB 0.627 69.555 68.868 0.099 0.000 0.991 347 T HN 0.328 nan 8.240 nan 0.000 0.531 348 D N 1.090 121.549 120.400 0.098 0.000 2.182 348 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 348 D C 1.915 178.259 176.300 0.073 0.000 0.986 348 D CA 1.318 55.373 54.000 0.093 0.000 0.847 348 D CB -0.125 40.720 40.800 0.075 0.000 0.942 348 D HN 0.759 nan 8.370 nan 0.000 0.467 349 E N -0.320 119.901 120.200 0.036 0.000 2.106 349 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 349 E C 2.123 178.688 176.600 -0.057 0.000 0.984 349 E CA 1.088 57.461 56.400 -0.046 0.000 0.806 349 E CB -0.483 29.096 29.700 -0.202 0.000 0.750 349 E HN 0.148 nan 8.360 nan 0.000 0.458 350 T N 1.223 115.795 114.554 0.030 0.000 2.708 350 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 350 T C 1.175 175.961 174.700 0.144 0.000 1.037 350 T CA 1.524 63.688 62.100 0.108 0.000 1.146 350 T CB -0.377 68.576 68.868 0.142 0.000 0.865 350 T HN 0.117 nan 8.240 nan 0.000 0.435 351 D N 1.130 121.624 120.400 0.157 0.000 2.178 351 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 351 D C 2.268 178.653 176.300 0.142 0.000 0.980 351 D CA 1.044 55.184 54.000 0.234 0.000 0.842 351 D CB -0.315 40.648 40.800 0.272 0.000 0.948 351 D HN 0.408 nan 8.370 nan 0.000 0.472 352 A N 0.592 123.456 122.820 0.073 0.000 1.873 352 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 352 A C 2.507 180.084 177.584 -0.012 0.000 1.186 352 A CA 1.079 53.135 52.037 0.031 0.000 0.616 352 A CB -0.728 18.300 19.000 0.046 0.000 0.823 352 A HN 0.140 nan 8.150 nan 0.000 0.442 353 V N -1.592 118.279 119.914 -0.072 0.000 2.594 353 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 353 V C 0.606 176.414 176.094 -0.477 0.000 1.069 353 V CA 1.162 63.293 62.300 -0.282 0.000 1.082 353 V CB -0.830 30.731 31.823 -0.436 0.000 0.680 353 V HN 0.481 nan 8.190 nan 0.000 0.469 354 F N 1.369 121.314 119.950 -0.009 0.000 2.389 354 F HA 0.408 4.935 4.527 -0.000 0.000 0.327 354 F C -2.125 173.744 175.800 0.115 0.000 1.204 354 F CA -3.127 54.883 58.000 0.017 0.000 1.209 354 F CB 0.254 39.204 39.000 -0.083 0.000 1.460 354 F HN 0.044 nan 8.300 nan 0.000 0.537 355 P HA 0.009 nan 4.420 nan 0.000 0.265 355 P C -0.625 176.713 177.300 0.064 0.000 1.187 355 P CA 0.711 63.812 63.100 0.001 0.000 0.766 355 P CB 0.765 32.455 31.700 -0.016 0.000 0.820 356 H N 0.538 119.562 119.070 -0.077 0.000 3.042 356 H HA 0.249 4.805 4.556 -0.000 0.000 0.346 356 H C -0.547 174.667 175.328 -0.190 0.000 1.294 356 H CA -0.764 55.203 56.048 -0.136 0.000 1.141 356 H CB 0.893 30.429 29.762 -0.376 0.000 1.872 356 H HN 0.279 nan 8.280 nan 0.000 0.541 357 D N 0.349 120.768 120.400 0.031 0.000 2.363 357 D HA 0.008 4.648 4.640 -0.000 0.000 0.214 357 D C 0.238 176.596 176.300 0.096 0.000 1.093 357 D CA -0.312 53.706 54.000 0.030 0.000 0.837 357 D CB -0.447 40.409 40.800 0.094 0.000 0.948 357 D HN 0.443 nan 8.370 nan 0.000 0.507 358 Y N 1.326 121.745 120.300 0.198 0.000 2.304 358 Y HA 0.566 5.116 4.550 -0.000 0.000 0.327 358 Y C 0.481 176.502 175.900 0.201 0.000 1.209 358 Y CA -1.459 56.695 58.100 0.090 0.000 1.299 358 Y CB 0.720 39.113 38.460 -0.112 0.000 1.249 358 Y HN -0.093 nan 8.280 nan 0.000 0.519 359 R N 3.007 123.740 120.500 0.388 0.000 2.795 359 R HA 0.626 4.966 4.340 -0.000 0.000 0.275 359 R C -2.161 174.445 176.300 0.509 0.000 0.981 359 R CA -0.822 55.508 56.100 0.384 0.000 0.917 359 R CB 1.686 32.105 30.300 0.198 0.000 1.202 359 R HN 0.726 nan 8.270 nan 0.000 0.469 360 F N 1.455 121.594 119.950 0.314 0.000 2.404 360 F HA 0.406 4.933 4.527 -0.000 0.000 0.354 360 F C -0.810 174.992 175.800 0.004 0.000 1.122 360 F CA -0.276 57.779 58.000 0.092 0.000 1.080 360 F CB 1.485 40.474 39.000 -0.018 0.000 1.131 360 F HN 0.596 nan 8.300 nan 0.000 0.471 361 E N 4.277 124.103 120.200 -0.623 0.000 2.278 361 E HA 0.154 4.504 4.350 -0.000 0.000 0.272 361 E C -1.188 175.086 176.600 -0.543 0.000 0.890 361 E CA -0.766 55.382 56.400 -0.420 0.000 0.770 361 E CB 1.576 31.168 29.700 -0.181 0.000 1.212 361 E HN 0.653 nan 8.360 nan 0.000 0.415 362 D N 2.516 122.673 120.400 -0.404 0.000 2.697 362 D HA -0.225 4.415 4.640 -0.000 0.000 0.235 362 D C 0.784 176.884 176.300 -0.333 0.000 1.167 362 D CA 1.992 55.828 54.000 -0.273 0.000 0.656 362 D CB -1.064 39.645 40.800 -0.151 0.000 1.025 362 D HN 0.924 nan 8.370 nan 0.000 0.419 363 G N -0.325 107.996 108.800 -0.798 0.000 2.184 363 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 363 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 363 G C 0.339 174.701 174.900 -0.896 0.000 0.975 363 G CA 0.690 45.288 45.100 -0.837 0.000 0.642 363 G HN 0.742 nan 8.290 nan 0.000 0.536 364 H N -1.451 117.066 119.070 -0.921 0.000 2.731 364 H HA 0.620 5.176 4.556 -0.000 0.000 0.368 364 H C -0.625 174.329 175.328 -0.622 0.000 1.168 364 H CA -0.793 54.917 56.048 -0.563 0.000 1.181 364 H CB 1.560 31.143 29.762 -0.299 0.000 1.743 364 H HN 0.082 nan 8.280 nan 0.000 0.547 365 F N 1.018 120.907 119.950 -0.102 0.000 2.403 365 F HA 0.270 4.797 4.527 -0.000 0.000 0.326 365 F C -0.290 175.461 175.800 -0.082 0.000 1.081 365 F CA -0.917 57.042 58.000 -0.068 0.000 1.041 365 F CB 1.252 40.215 39.000 -0.061 0.000 1.234 365 F HN 0.055 nan 8.300 nan 0.000 0.503 366 L N 2.409 123.758 121.223 0.210 0.000 2.381 366 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 366 L C -0.053 176.836 176.870 0.031 0.000 0.988 366 L CA -0.850 54.023 54.840 0.054 0.000 0.824 366 L CB 1.043 43.128 42.059 0.043 0.000 1.263 366 L HN 0.647 nan 8.230 nan 0.000 0.410 367 A N 2.230 124.994 122.820 -0.093 0.000 2.462 367 A HA 0.578 4.898 4.320 -0.000 0.000 0.243 367 A C 0.809 178.405 177.584 0.020 0.000 1.076 367 A CA 0.318 52.252 52.037 -0.172 0.000 0.773 367 A CB 0.267 19.090 19.000 -0.295 0.000 1.010 367 A HN 0.844 nan 8.150 nan 0.000 0.493 368 G N -0.153 108.693 108.800 0.077 0.000 2.636 368 G HA2 0.417 4.377 3.960 -0.000 0.000 0.246 368 G HA3 0.417 4.377 3.960 -0.000 0.000 0.246 368 G C 0.242 175.354 174.900 0.353 0.000 1.216 368 G CA -0.258 44.979 45.100 0.228 0.000 0.854 368 G HN 0.689 nan 8.290 nan 0.000 0.572 369 E N -0.319 120.034 120.200 0.255 0.000 2.526 369 E HA 0.111 4.461 4.350 -0.000 0.000 0.208 369 E C 0.558 177.244 176.600 0.144 0.000 0.997 369 E CA -0.017 56.522 56.400 0.231 0.000 0.961 369 E CB 0.646 30.448 29.700 0.169 0.000 1.030 369 E HN 0.261 nan 8.360 nan 0.000 0.483 370 S N 2.649 118.438 115.700 0.148 0.000 2.565 370 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 370 S C -2.396 172.233 174.600 0.048 0.000 1.309 370 S CA -1.078 57.174 58.200 0.086 0.000 1.043 370 S CB 0.961 64.215 63.200 0.091 0.000 0.939 370 S HN -0.053 nan 8.310 nan 0.000 0.504 371 P HA 0.280 nan 4.420 nan 0.000 0.265 371 P C 0.674 177.929 177.300 -0.075 0.000 1.187 371 P CA 1.218 64.285 63.100 -0.055 0.000 0.766 371 P CB 0.120 31.784 31.700 -0.059 0.000 0.820 372 G N 2.753 111.482 108.800 -0.118 0.000 2.627 372 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 372 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 372 G C 0.270 175.089 174.900 -0.136 0.000 1.331 372 G CA 0.181 45.179 45.100 -0.171 0.000 0.891 372 G HN 0.720 nan 8.290 nan 0.000 0.539 373 H N -0.330 118.750 119.070 0.017 0.000 2.547 373 H HA 0.451 5.007 4.556 -0.000 0.000 0.266 373 H C 2.008 177.545 175.328 0.347 0.000 0.988 373 H CA 0.934 57.040 56.048 0.097 0.000 1.147 373 H CB -0.166 29.700 29.762 0.174 0.000 1.365 373 H HN 2.375 nan 8.280 nan 0.000 0.589 374 G N -0.258 108.774 108.800 0.387 0.000 2.143 374 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.249 374 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.249 374 G C -0.219 174.918 174.900 0.394 0.000 0.981 374 G CA 0.342 45.663 45.100 0.369 0.000 0.665 374 G HN 0.459 nan 8.290 nan 0.000 0.528 375 V N 0.048 120.294 119.914 0.554 0.000 2.769 375 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 375 V C -0.277 176.066 176.094 0.414 0.000 1.061 375 V CA -0.810 61.760 62.300 0.450 0.000 0.931 375 V CB 2.092 34.127 31.823 0.354 0.000 1.010 375 V HN 0.269 nan 8.190 nan 0.000 0.433 376 D N 1.271 121.868 120.400 0.328 0.000 2.610 376 D HA 0.565 5.205 4.640 -0.000 0.000 0.271 376 D C -1.474 174.979 176.300 0.255 0.000 1.174 376 D CA -0.434 53.737 54.000 0.285 0.000 0.949 376 D CB 2.933 43.859 40.800 0.210 0.000 1.430 376 D HN 0.529 nan 8.370 nan 0.000 0.467 377 I N 1.152 121.808 120.570 0.143 0.000 2.466 377 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 377 I C -1.088 174.982 176.117 -0.078 0.000 1.026 377 I CA -0.606 60.672 61.300 -0.036 0.000 1.078 377 I CB 1.620 39.606 38.000 -0.022 0.000 1.249 377 I HN 0.127 nan 8.210 nan 0.000 0.429 378 D N 7.216 127.533 120.400 -0.138 0.000 2.402 378 D HA 0.069 4.709 4.640 -0.000 0.000 0.235 378 D C 0.885 177.140 176.300 -0.074 0.000 1.226 378 D CA 0.193 54.147 54.000 -0.076 0.000 0.918 378 D CB 0.939 41.702 40.800 -0.062 0.000 1.043 378 D HN 0.612 nan 8.370 nan 0.000 0.506 379 E N 2.356 122.534 120.200 -0.037 0.000 2.118 379 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 379 E C 1.407 178.008 176.600 0.001 0.000 0.992 379 E CA 0.804 57.200 56.400 -0.005 0.000 0.804 379 E CB 0.304 30.022 29.700 0.030 0.000 0.741 379 E HN 0.644 nan 8.360 nan 0.000 0.458 380 E N 0.716 120.912 120.200 -0.005 0.000 2.031 380 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 380 E C 2.188 178.786 176.600 -0.003 0.000 0.994 380 E CA 0.755 57.152 56.400 -0.006 0.000 0.800 380 E CB -0.011 29.684 29.700 -0.008 0.000 0.752 380 E HN 0.095 nan 8.360 nan 0.000 0.447 381 L N 1.041 122.267 121.223 0.005 0.000 2.083 381 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 381 L C 2.232 179.165 176.870 0.106 0.000 1.083 381 L CA 2.199 57.063 54.840 0.040 0.000 0.752 381 L CB -0.866 41.227 42.059 0.056 0.000 0.899 381 L HN 0.185 nan 8.230 nan 0.000 0.433 382 A N -0.498 122.358 122.820 0.059 0.000 1.933 382 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 382 A C 2.435 180.096 177.584 0.128 0.000 1.175 382 A CA 1.682 53.774 52.037 0.092 0.000 0.628 382 A CB -1.085 17.901 19.000 -0.022 0.000 0.814 382 A HN 0.571 nan 8.150 nan 0.000 0.444 383 A N -0.067 122.788 122.820 0.058 0.000 2.019 383 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 383 A C 1.914 179.495 177.584 -0.005 0.000 1.164 383 A CA 1.541 53.599 52.037 0.036 0.000 0.644 383 A CB -0.379 18.628 19.000 0.010 0.000 0.805 383 A HN 0.572 nan 8.150 nan 0.000 0.449 384 K N -1.538 118.814 120.400 -0.079 0.000 2.525 384 K HA 0.011 4.331 4.320 -0.000 0.000 0.192 384 K C -0.900 175.439 176.600 -0.434 0.000 1.029 384 K CA 0.431 56.552 56.287 -0.277 0.000 1.029 384 K CB -0.015 32.237 32.500 -0.414 0.000 0.814 384 K HN 0.592 nan 8.250 nan 0.000 0.503 385 Y N 1.408 121.729 120.300 0.035 0.000 2.705 385 Y HA 0.214 4.764 4.550 -0.000 0.000 0.355 385 Y C -2.409 173.533 175.900 0.070 0.000 1.039 385 Y CA -3.162 54.967 58.100 0.050 0.000 1.233 385 Y CB 0.703 39.201 38.460 0.063 0.000 1.103 385 Y HN -0.030 nan 8.280 nan 0.000 0.624 386 P HA -0.072 nan 4.420 nan 0.000 0.272 386 P C -0.245 177.163 177.300 0.180 0.000 1.223 386 P CA -0.109 63.086 63.100 0.158 0.000 0.784 386 P CB 1.185 32.947 31.700 0.102 0.000 0.923 387 Y N 1.697 122.046 120.300 0.081 0.000 2.788 387 Y HA -0.011 4.538 4.550 -0.000 0.000 0.341 387 Y C 0.489 176.418 175.900 0.048 0.000 1.258 387 Y CA 0.937 59.075 58.100 0.064 0.000 1.503 387 Y CB 0.336 38.831 38.460 0.057 0.000 1.325 387 Y HN 0.431 nan 8.280 nan 0.000 0.614 388 E N 0.000 119.722 120.200 -0.797 0.000 2.725 388 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 388 E CA 0.000 56.041 56.400 -0.598 0.000 0.976 388 E CB 0.000 29.537 29.700 -0.271 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440