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 1dsp_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AGALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLENG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.680 176.870 -0.317 0.000 1.165 4 L CA 0.000 54.715 54.840 -0.208 0.000 0.813 4 L CB 0.000 41.937 42.059 -0.204 0.000 0.961 5 V N 2.316 122.027 119.914 -0.338 0.000 2.581 5 V HA 0.488 4.457 4.120 -0.252 0.000 0.303 5 V C -0.721 175.084 176.094 -0.481 0.000 1.041 5 V CA -0.495 61.605 62.300 -0.333 0.000 0.907 5 V CB 1.984 33.702 31.823 -0.175 0.000 0.994 5 V HN 0.642 nan 8.190 nan 0.000 0.442 6 H N 1.875 120.732 119.070 -0.355 0.000 2.792 6 H HA 0.545 4.950 4.556 -0.252 0.000 0.298 6 H C -0.757 174.247 175.328 -0.539 0.000 1.042 6 H CA -0.679 54.929 56.048 -0.733 0.000 1.300 6 H CB 1.657 30.624 29.762 -1.325 0.000 1.431 6 H HN 0.479 nan 8.280 nan 0.000 0.496 7 V N 2.305 122.125 119.914 -0.157 0.000 2.465 7 V HA 0.387 4.356 4.120 -0.252 0.000 0.279 7 V C 0.716 176.852 176.094 0.071 0.000 1.045 7 V CA -0.919 61.338 62.300 -0.071 0.000 0.938 7 V CB 1.155 32.963 31.823 -0.025 0.000 0.986 7 V HN 0.861 nan 8.190 nan 0.000 0.467 8 A N 3.773 126.542 122.820 -0.085 0.000 2.488 8 A HA 0.483 4.652 4.320 -0.252 0.000 0.249 8 A C 0.506 178.107 177.584 0.028 0.000 1.083 8 A CA 0.215 52.210 52.037 -0.069 0.000 0.768 8 A CB 0.326 19.102 19.000 -0.372 0.000 1.017 8 A HN 0.957 nan 8.150 nan 0.000 0.496 9 S N 2.748 118.480 115.700 0.053 0.000 2.774 9 S HA 0.433 4.752 4.470 -0.252 0.000 0.297 9 S C -0.473 174.185 174.600 0.097 0.000 1.143 9 S CA -0.634 57.610 58.200 0.074 0.000 1.090 9 S CB 0.299 63.547 63.200 0.080 0.000 1.019 9 S HN 0.798 nan 8.310 nan 0.000 0.482 10 V N 4.820 124.808 119.914 0.123 0.000 2.644 10 V HA 0.027 3.996 4.120 -0.252 0.000 0.305 10 V C 0.656 176.873 176.094 0.204 0.000 1.053 10 V CA 0.107 62.525 62.300 0.196 0.000 1.186 10 V CB -0.308 31.640 31.823 0.209 0.000 0.895 10 V HN 0.826 nan 8.190 nan 0.000 0.490 11 E N 3.048 123.428 120.200 0.300 0.000 2.502 11 E HA 0.022 4.221 4.350 -0.252 0.000 0.261 11 E C 0.232 176.903 176.600 0.118 0.000 0.974 11 E CA 0.126 56.679 56.400 0.255 0.000 0.936 11 E CB 0.182 30.148 29.700 0.442 0.000 0.926 11 E HN 0.549 nan 8.360 nan 0.000 0.459 12 K N 1.750 122.188 120.400 0.063 0.000 2.453 12 K HA 0.055 4.223 4.320 -0.252 0.000 0.280 12 K C 0.960 177.521 176.600 -0.065 0.000 1.045 12 K CA 0.975 57.269 56.287 0.012 0.000 1.059 12 K CB -0.182 32.325 32.500 0.012 0.000 0.901 12 K HN 0.700 nan 8.250 nan 0.000 0.475 13 G N 3.585 112.362 108.800 -0.038 0.000 2.196 13 G HA2 -0.302 3.507 3.960 -0.252 0.000 0.268 13 G HA3 -0.302 3.507 3.960 -0.252 0.000 0.268 13 G C -0.083 174.745 174.900 -0.120 0.000 0.975 13 G CA 0.362 45.423 45.100 -0.065 0.000 0.648 13 G HN 0.607 nan 8.290 nan 0.000 0.538 14 R N 0.601 120.999 120.500 -0.169 0.000 2.615 14 R HA 0.675 4.864 4.340 -0.252 0.000 0.270 14 R C 0.619 176.907 176.300 -0.020 0.000 1.081 14 R CA 0.522 56.439 56.100 -0.305 0.000 1.154 14 R CB 0.990 30.864 30.300 -0.709 0.000 1.063 14 R HN 0.756 nan 8.270 nan 0.000 0.519 15 S N -0.425 115.249 115.700 -0.043 0.000 2.911 15 S HA 0.145 4.464 4.470 -0.252 0.000 0.319 15 S C 0.798 175.462 174.600 0.107 0.000 1.154 15 S CA -0.796 57.510 58.200 0.178 0.000 0.857 15 S CB 0.270 63.544 63.200 0.124 0.000 1.279 15 S HN 0.683 nan 8.310 nan 0.000 0.593 16 Y N 1.966 122.164 120.300 -0.172 0.000 2.102 16 Y HA -0.214 4.376 4.550 0.067 0.000 0.280 16 Y C 2.021 177.825 175.900 -0.161 0.000 1.178 16 Y CA 2.738 60.513 58.100 -0.542 0.000 1.146 16 Y CB -0.752 37.464 38.460 -0.407 0.000 0.968 16 Y HN 0.780 nan 8.280 nan 0.000 0.504 17 E N 0.364 120.503 120.200 -0.101 0.000 2.110 17 E HA -0.199 4.000 4.350 -0.252 0.000 0.193 17 E C 1.875 178.356 176.600 -0.200 0.000 0.988 17 E CA 1.551 57.855 56.400 -0.159 0.000 0.804 17 E CB -0.360 29.330 29.700 -0.016 0.000 0.745 17 E HN 0.592 nan 8.360 nan 0.000 0.458 18 D N -0.098 120.165 120.400 -0.228 0.000 2.117 18 D HA -0.143 4.346 4.640 -0.252 0.000 0.197 18 D C 1.720 177.884 176.300 -0.227 0.000 0.987 18 D CA 1.027 54.862 54.000 -0.275 0.000 0.829 18 D CB -0.198 40.213 40.800 -0.648 0.000 0.961 18 D HN 0.198 nan 8.370 nan 0.000 0.460 19 F N 0.911 120.840 119.950 -0.035 0.000 2.163 19 F HA -0.086 4.272 4.527 -0.282 0.000 0.297 19 F C 2.665 178.230 175.800 -0.391 0.000 1.094 19 F CA 0.537 58.494 58.000 -0.071 0.000 1.290 19 F CB -0.641 38.486 39.000 0.212 0.000 1.017 19 F HN -0.141 nan 8.300 nan 0.000 0.483 20 Q N 1.053 120.703 119.800 -0.249 0.000 2.181 20 Q HA -0.193 3.996 4.340 -0.252 0.000 0.205 20 Q C 1.889 177.735 176.000 -0.257 0.000 0.980 20 Q CA 1.701 57.295 55.803 -0.348 0.000 0.862 20 Q CB -0.243 28.211 28.738 -0.473 0.000 0.905 20 Q HN 0.290 nan 8.270 nan 0.000 0.429 21 K N -1.016 119.245 120.400 -0.233 0.000 2.057 21 K HA -0.084 4.085 4.320 -0.252 0.000 0.206 21 K C 1.934 178.284 176.600 -0.416 0.000 1.050 21 K CA 1.418 57.591 56.287 -0.189 0.000 0.935 21 K CB -0.003 32.466 32.500 -0.052 0.000 0.715 21 K HN 0.101 nan 8.250 nan 0.000 0.439 22 V N 0.618 120.126 119.914 -0.677 0.000 2.307 22 V HA -0.265 3.704 4.120 -0.252 0.000 0.245 22 V C 2.013 177.803 176.094 -0.507 0.000 1.045 22 V CA 1.618 63.392 62.300 -0.875 0.000 1.024 22 V CB -0.662 30.682 31.823 -0.797 0.000 0.651 22 V HN 0.261 nan 8.190 nan 0.000 0.449 23 Y N 1.807 121.734 120.300 -0.622 0.000 2.040 23 Y HA -0.355 4.054 4.550 -0.236 0.000 0.275 23 Y C 2.462 178.173 175.900 -0.316 0.000 1.171 23 Y CA 2.375 60.143 58.100 -0.554 0.000 1.123 23 Y CB -0.738 37.269 38.460 -0.755 0.000 0.963 23 Y HN 0.311 nan 8.280 nan 0.000 0.493 24 N N -0.338 118.369 118.700 0.011 0.000 2.094 24 N HA -0.258 4.331 4.740 -0.252 0.000 0.191 24 N C 1.946 177.426 175.510 -0.049 0.000 1.023 24 N CA 0.911 53.984 53.050 0.038 0.000 0.857 24 N CB -0.386 38.125 38.487 0.040 0.000 1.013 24 N HN 0.514 nan 8.380 nan 0.000 0.426 25 A N 1.245 124.015 122.820 -0.083 0.000 1.902 25 A HA -0.111 4.058 4.320 -0.252 0.000 0.217 25 A C 2.121 179.636 177.584 -0.115 0.000 1.181 25 A CA 1.040 53.049 52.037 -0.046 0.000 0.623 25 A CB -0.559 18.484 19.000 0.072 0.000 0.818 25 A HN 0.195 nan 8.150 nan 0.000 0.443 26 I N -0.298 120.159 120.570 -0.190 0.000 2.202 26 I HA -0.260 3.759 4.170 -0.252 0.000 0.242 26 I C 2.958 179.016 176.117 -0.098 0.000 1.091 26 I CA 1.066 62.276 61.300 -0.150 0.000 1.368 26 I CB -0.308 37.559 38.000 -0.221 0.000 1.058 26 I HN 0.342 nan 8.210 nan 0.000 0.410 27 A N 0.556 123.246 122.820 -0.217 0.000 1.933 27 A HA -0.164 4.005 4.320 -0.252 0.000 0.218 27 A C 2.172 179.742 177.584 -0.023 0.000 1.175 27 A CA 1.352 53.297 52.037 -0.154 0.000 0.628 27 A CB -0.592 18.292 19.000 -0.192 0.000 0.814 27 A HN 0.289 nan 8.150 nan 0.000 0.444 28 L N -0.193 121.018 121.223 -0.019 0.000 2.056 28 L HA -0.074 4.115 4.340 -0.252 0.000 0.207 28 L C 2.299 179.181 176.870 0.021 0.000 1.078 28 L CA 2.111 56.956 54.840 0.008 0.000 0.749 28 L CB -0.969 41.089 42.059 -0.002 0.000 0.901 28 L HN 0.476 nan 8.230 nan 0.000 0.433 29 K N -0.733 119.665 120.400 -0.003 0.000 2.288 29 K HA -0.096 4.073 4.320 -0.252 0.000 0.201 29 K C 2.162 178.892 176.600 0.216 0.000 1.048 29 K CA 0.560 56.840 56.287 -0.011 0.000 0.956 29 K CB 0.111 32.428 32.500 -0.306 0.000 0.746 29 K HN 0.235 nan 8.250 nan 0.000 0.461 30 L N 0.342 121.731 121.223 0.277 0.000 2.056 30 L HA -0.139 4.050 4.340 -0.252 0.000 0.207 30 L C 2.720 179.695 176.870 0.174 0.000 1.078 30 L CA 1.087 56.072 54.840 0.241 0.000 0.749 30 L CB -0.253 41.866 42.059 0.100 0.000 0.901 30 L HN 0.195 nan 8.230 nan 0.000 0.433 31 R N -0.183 120.391 120.500 0.123 0.000 2.092 31 R HA -0.196 3.993 4.340 -0.252 0.000 0.231 31 R C 1.992 178.364 176.300 0.121 0.000 1.119 31 R CA 1.526 57.689 56.100 0.106 0.000 0.970 31 R CB 0.141 30.487 30.300 0.076 0.000 0.864 31 R HN 0.218 nan 8.270 nan 0.000 0.440 32 E N -0.110 120.160 120.200 0.118 0.000 2.276 32 E HA -0.032 4.166 4.350 -0.252 0.000 0.193 32 E C -0.308 176.375 176.600 0.139 0.000 0.983 32 E CA 0.648 57.110 56.400 0.104 0.000 0.861 32 E CB 0.453 30.188 29.700 0.058 0.000 0.817 32 E HN 0.155 nan 8.360 nan 0.000 0.485 33 D N 0.790 121.310 120.400 0.200 0.000 3.110 33 D HA 0.000 4.489 4.640 -0.252 0.000 0.254 33 D C -0.040 176.450 176.300 0.317 0.000 1.283 33 D CA 0.055 54.220 54.000 0.274 0.000 0.944 33 D CB 0.261 41.279 40.800 0.363 0.000 1.066 33 D HN 0.190 nan 8.370 nan 0.000 0.496 34 D N -0.009 120.526 120.400 0.225 0.000 2.347 34 D HA -0.161 4.328 4.640 -0.252 0.000 0.215 34 D C 1.279 177.653 176.300 0.123 0.000 0.976 34 D CA 0.537 54.665 54.000 0.213 0.000 0.884 34 D CB 0.172 41.116 40.800 0.240 0.000 0.915 34 D HN 0.401 nan 8.370 nan 0.000 0.526 35 E N 0.240 120.404 120.200 -0.060 0.000 2.400 35 E HA -0.121 4.078 4.350 -0.252 0.000 0.195 35 E C 0.550 176.853 176.600 -0.494 0.000 1.012 35 E CA -0.482 55.496 56.400 -0.704 0.000 0.875 35 E CB -1.113 28.171 29.700 -0.694 0.000 0.859 35 E HN 0.367 nan 8.360 nan 0.000 0.498 36 Y N 3.663 123.776 120.300 -0.312 0.000 2.904 36 Y HA -0.077 4.322 4.550 -0.251 0.000 0.336 36 Y C 0.283 175.992 175.900 -0.318 0.000 1.263 36 Y CA 0.928 58.810 58.100 -0.364 0.000 1.547 36 Y CB 0.155 38.166 38.460 -0.749 0.000 1.272 36 Y HN 0.009 nan 8.280 nan 0.000 0.596 37 D N 5.034 124.814 120.400 -1.033 0.000 2.705 37 D HA -0.322 4.167 4.640 -0.252 0.000 0.240 37 D C -0.269 175.832 176.300 -0.333 0.000 1.137 37 D CA 1.392 54.931 54.000 -0.769 0.000 0.677 37 D CB -1.423 38.807 40.800 -0.949 0.000 1.049 37 D HN 0.876 nan 8.370 nan 0.000 0.427 38 N N 0.197 118.742 118.700 -0.258 0.000 2.738 38 N HA -0.297 4.292 4.740 -0.252 0.000 0.249 38 N C -0.253 175.299 175.510 0.070 0.000 1.047 38 N CA 1.215 54.222 53.050 -0.072 0.000 0.707 38 N CB -1.006 37.481 38.487 -0.001 0.000 0.937 38 N HN 0.609 nan 8.380 nan 0.000 0.545 39 Y N -3.441 116.831 120.300 -0.047 0.000 4.668 39 Y HA -0.298 4.100 4.550 -0.252 0.000 0.234 39 Y C 1.623 177.523 175.900 -0.000 0.000 1.056 39 Y CA 0.996 59.095 58.100 -0.002 0.000 2.025 39 Y CB -2.043 36.423 38.460 0.010 0.000 1.613 39 Y HN 0.409 nan 8.280 nan 0.000 0.653 40 I N -0.367 120.229 120.570 0.043 0.000 2.439 40 I HA 0.080 4.099 4.170 -0.252 0.000 0.251 40 I C 1.744 177.901 176.117 0.067 0.000 1.139 40 I CA 1.261 62.590 61.300 0.049 0.000 1.438 40 I CB -0.384 37.624 38.000 0.012 0.000 1.085 40 I HN 0.529 nan 8.210 nan 0.000 0.427 41 G N -0.300 108.531 108.800 0.052 0.000 2.710 41 G HA2 -0.284 3.525 3.960 -0.252 0.000 0.668 41 G HA3 -0.284 3.525 3.960 -0.252 0.000 0.668 41 G C -0.279 174.677 174.900 0.093 0.000 1.320 41 G CA -0.351 44.813 45.100 0.107 0.000 0.860 41 G HN 0.113 nan 8.290 nan 0.000 0.538 42 Y N 1.602 121.891 120.300 -0.017 0.000 2.466 42 Y HA 0.268 4.668 4.550 -0.251 0.000 0.272 42 Y C 2.709 178.453 175.900 -0.260 0.000 1.169 42 Y CA 1.351 59.285 58.100 -0.278 0.000 1.285 42 Y CB 0.145 38.071 38.460 -0.891 0.000 1.078 42 Y HN 0.802 nan 8.280 nan 0.000 0.523 43 G N 1.654 110.442 108.800 -0.021 0.000 2.545 43 G HA2 -0.252 3.557 3.960 -0.252 0.000 0.217 43 G HA3 -0.252 3.557 3.960 -0.252 0.000 0.217 43 G C -0.548 174.351 174.900 -0.002 0.000 1.218 43 G CA 0.965 46.046 45.100 -0.031 0.000 0.787 43 G HN 0.256 nan 8.290 nan 0.000 0.571 44 P HA -0.103 nan 4.420 nan 0.000 0.215 44 P C 2.173 179.512 177.300 0.065 0.000 1.157 44 P CA 1.097 64.230 63.100 0.054 0.000 0.874 44 P CB -0.243 31.511 31.700 0.090 0.000 0.790 45 V N -0.655 119.303 119.914 0.074 0.000 2.490 45 V HA -0.216 3.753 4.120 -0.252 0.000 0.250 45 V C 2.133 178.231 176.094 0.007 0.000 1.061 45 V CA 1.646 63.979 62.300 0.054 0.000 1.064 45 V CB -1.082 30.786 31.823 0.075 0.000 0.670 45 V HN 0.014 nan 8.190 nan 0.000 0.461 46 L N -0.185 121.022 121.223 -0.026 0.000 2.093 46 L HA -0.087 4.102 4.340 -0.252 0.000 0.208 46 L C 2.604 179.514 176.870 0.066 0.000 1.085 46 L CA 1.744 56.569 54.840 -0.025 0.000 0.755 46 L CB -0.647 41.355 42.059 -0.095 0.000 0.904 46 L HN 0.469 nan 8.230 nan 0.000 0.435 47 V N -1.333 118.639 119.914 0.097 0.000 2.719 47 V HA -0.163 3.806 4.120 -0.252 0.000 0.252 47 V C 2.524 178.786 176.094 0.281 0.000 1.065 47 V CA 1.268 63.697 62.300 0.216 0.000 1.086 47 V CB -0.460 31.450 31.823 0.146 0.000 0.700 47 V HN 0.407 nan 8.190 nan 0.000 0.467 48 R N -0.522 120.087 120.500 0.183 0.000 2.096 48 R HA -0.103 4.086 4.340 -0.252 0.000 0.235 48 R C 2.211 178.571 176.300 0.100 0.000 1.127 48 R CA 2.023 58.258 56.100 0.224 0.000 0.968 48 R CB -0.430 29.919 30.300 0.081 0.000 0.861 48 R HN 0.569 nan 8.270 nan 0.000 0.440 49 L N 0.600 121.811 121.223 -0.019 0.000 2.046 49 L HA -0.074 4.114 4.340 -0.252 0.000 0.208 49 L C 2.219 179.070 176.870 -0.032 0.000 1.077 49 L CA 2.174 56.918 54.840 -0.159 0.000 0.747 49 L CB -0.703 41.226 42.059 -0.217 0.000 0.896 49 L HN 0.243 nan 8.230 nan 0.000 0.432 50 A N -0.483 122.419 122.820 0.138 0.000 1.933 50 A HA -0.269 3.900 4.320 -0.252 0.000 0.218 50 A C 2.252 180.004 177.584 0.279 0.000 1.175 50 A CA 1.768 53.930 52.037 0.208 0.000 0.628 50 A CB -1.316 17.859 19.000 0.292 0.000 0.814 50 A HN 0.831 nan 8.150 nan 0.000 0.444 51 W N -0.290 121.158 121.300 0.247 0.000 2.409 51 W HA -0.131 4.376 4.660 -0.254 0.000 0.299 51 W C 1.781 178.465 176.519 0.275 0.000 1.203 51 W CA 1.500 59.026 57.345 0.301 0.000 1.298 51 W CB -0.687 29.007 29.460 0.389 0.000 1.127 51 W HN 0.549 nan 8.180 nan 0.000 0.528 52 H N 1.329 120.114 119.070 -0.474 0.000 2.423 52 H HA -0.156 4.249 4.556 -0.252 0.000 0.297 52 H C 2.255 177.391 175.328 -0.320 0.000 1.075 52 H CA 2.061 57.741 56.048 -0.614 0.000 1.342 52 H CB 0.078 29.594 29.762 -0.409 0.000 1.395 52 H HN 0.327 nan 8.280 nan 0.000 0.530 53 I N -1.416 119.112 120.570 -0.071 0.000 2.761 53 I HA -0.061 3.958 4.170 -0.252 0.000 0.261 53 I C 1.992 178.137 176.117 0.048 0.000 1.198 53 I CA 0.959 62.260 61.300 0.000 0.000 1.482 53 I CB 0.041 38.064 38.000 0.038 0.000 1.100 53 I HN -0.085 nan 8.210 nan 0.000 0.445 54 S N 1.369 117.096 115.700 0.044 0.000 2.439 54 S HA 0.149 4.468 4.470 -0.252 0.000 0.224 54 S C 1.992 176.651 174.600 0.098 0.000 1.029 54 S CA 0.718 58.970 58.200 0.087 0.000 0.946 54 S CB -0.448 62.821 63.200 0.115 0.000 0.797 54 S HN 0.672 nan 8.310 nan 0.000 0.504 55 G N 1.997 110.750 108.800 -0.078 0.000 2.776 55 G HA2 -0.088 3.721 3.960 -0.252 0.000 0.209 55 G HA3 -0.088 3.721 3.960 -0.252 0.000 0.209 55 G C 1.299 176.154 174.900 -0.075 0.000 1.145 55 G CA 1.210 46.205 45.100 -0.176 0.000 0.791 55 G HN 0.611 nan 8.290 nan 0.000 0.530 56 T N -3.773 110.776 114.554 -0.008 0.000 3.113 56 T HA 0.006 4.205 4.350 -0.252 0.000 0.256 56 T C 0.849 175.625 174.700 0.127 0.000 1.131 56 T CA -0.659 61.465 62.100 0.041 0.000 1.074 56 T CB -0.050 68.856 68.868 0.063 0.000 0.944 56 T HN 0.199 nan 8.240 nan 0.000 0.516 57 W N 2.913 124.200 121.300 -0.022 0.000 2.170 57 W HA 0.410 4.922 4.660 -0.247 0.000 0.342 57 W C -0.557 175.934 176.519 -0.045 0.000 1.294 57 W CA -0.502 56.839 57.345 -0.007 0.000 1.246 57 W CB 0.394 29.862 29.460 0.013 0.000 1.156 57 W HN 0.012 nan 8.180 nan 0.000 0.572 58 D N 4.815 124.808 120.400 -0.678 0.000 2.469 58 D HA 0.066 4.555 4.640 -0.252 0.000 0.251 58 D C 0.993 176.520 176.300 -1.287 0.000 1.173 58 D CA -0.382 53.166 54.000 -0.752 0.000 0.882 58 D CB 1.207 41.818 40.800 -0.316 0.000 1.129 58 D HN 0.586 nan 8.370 nan 0.000 0.549 59 K N 2.612 122.065 120.400 -1.578 0.000 2.360 59 K HA -0.185 3.984 4.320 -0.252 0.000 0.201 59 K C 0.518 176.686 176.600 -0.720 0.000 1.046 59 K CA 1.275 56.694 56.287 -1.446 0.000 0.940 59 K CB -0.126 31.775 32.500 -0.998 0.000 0.748 59 K HN 0.424 nan 8.250 nan 0.000 0.465 60 H N 1.239 120.056 119.070 -0.420 0.000 2.372 60 H HA -0.036 4.369 4.556 -0.251 0.000 0.301 60 H C 0.785 176.002 175.328 -0.184 0.000 1.065 60 H CA 1.546 57.453 56.048 -0.235 0.000 1.364 60 H CB 0.147 29.795 29.762 -0.190 0.000 1.406 60 H HN 0.621 nan 8.280 nan 0.000 0.521 61 D N -1.828 118.518 120.400 -0.090 0.000 2.513 61 D HA 0.040 4.529 4.640 -0.252 0.000 0.222 61 D C -0.001 176.257 176.300 -0.069 0.000 1.210 61 D CA -0.306 53.655 54.000 -0.065 0.000 0.825 61 D CB -0.322 40.452 40.800 -0.043 0.000 1.037 61 D HN 0.071 nan 8.370 nan 0.000 0.506 62 N N 0.540 119.173 118.700 -0.111 0.000 2.725 62 N HA -0.178 4.410 4.740 -0.252 0.000 0.249 62 N C -0.723 174.883 175.510 0.160 0.000 1.103 62 N CA 1.261 54.362 53.050 0.085 0.000 0.707 62 N CB -1.667 36.878 38.487 0.098 0.000 1.043 62 N HN 0.586 nan 8.380 nan 0.000 0.553 63 T N -3.107 111.478 114.554 0.053 0.000 2.874 63 T HA 0.671 4.870 4.350 -0.252 0.000 0.281 63 T C 1.299 176.131 174.700 0.220 0.000 0.994 63 T CA 0.160 62.343 62.100 0.138 0.000 1.015 63 T CB 1.559 70.460 68.868 0.055 0.000 1.028 63 T HN 1.016 nan 8.240 nan 0.000 0.523 64 G N 0.175 109.118 108.800 0.238 0.000 2.601 64 G HA2 0.327 4.136 3.960 -0.252 0.000 0.252 64 G HA3 0.327 4.136 3.960 -0.252 0.000 0.252 64 G C 0.365 175.476 174.900 0.352 0.000 1.294 64 G CA 0.052 45.301 45.100 0.249 0.000 0.912 64 G HN 2.763 nan 8.290 nan 0.000 0.574 65 G N -3.084 105.899 108.800 0.305 0.000 2.707 65 G HA2 0.340 4.149 3.960 -0.252 0.000 0.686 65 G HA3 0.340 4.149 3.960 -0.252 0.000 0.686 65 G C 1.034 176.015 174.900 0.135 0.000 1.315 65 G CA 1.011 46.237 45.100 0.211 0.000 0.832 65 G HN 2.453 nan 8.290 nan 0.000 0.573 66 S N -1.095 114.647 115.700 0.070 0.000 2.522 66 S HA -0.025 4.294 4.470 -0.252 0.000 0.227 66 S C 1.799 176.460 174.600 0.102 0.000 0.986 66 S CA 1.541 59.804 58.200 0.104 0.000 0.929 66 S CB -0.206 63.038 63.200 0.074 0.000 0.769 66 S HN 1.289 nan 8.310 nan 0.000 0.529 67 Y N 2.868 123.119 120.300 -0.081 0.000 2.128 67 Y HA 0.000 4.399 4.550 -0.253 0.000 0.284 67 Y C 2.313 178.150 175.900 -0.106 0.000 1.154 67 Y CA 1.661 59.666 58.100 -0.158 0.000 1.149 67 Y CB -0.858 37.388 38.460 -0.356 0.000 0.976 67 Y HN 0.359 nan 8.280 nan 0.000 0.505 68 G N -1.414 107.424 108.800 0.063 0.000 2.880 68 G HA2 0.184 3.993 3.960 -0.252 0.000 0.209 68 G HA3 0.184 3.993 3.960 -0.252 0.000 0.209 68 G C 1.162 176.132 174.900 0.116 0.000 1.157 68 G CA 0.225 45.365 45.100 0.067 0.000 0.779 68 G HN 0.857 nan 8.290 nan 0.000 0.539 69 G N 0.773 109.668 108.800 0.158 0.000 2.356 69 G HA2 -0.303 3.506 3.960 -0.252 0.000 0.296 69 G HA3 -0.303 3.506 3.960 -0.252 0.000 0.296 69 G C 1.112 176.216 174.900 0.340 0.000 1.022 69 G CA 1.271 46.542 45.100 0.285 0.000 0.961 69 G HN 1.019 nan 8.290 nan 0.000 0.510 70 T N -3.419 111.346 114.554 0.352 0.000 3.118 70 T HA -0.058 4.141 4.350 -0.252 0.000 0.260 70 T C 1.775 176.685 174.700 0.351 0.000 1.139 70 T CA 1.264 63.625 62.100 0.434 0.000 1.085 70 T CB -0.101 69.026 68.868 0.432 0.000 0.934 70 T HN 0.663 nan 8.240 nan 0.000 0.518 71 Y N 3.508 123.931 120.300 0.206 0.000 2.384 71 Y HA -0.204 4.195 4.550 -0.252 0.000 0.289 71 Y C 2.461 178.403 175.900 0.071 0.000 1.152 71 Y CA 1.409 59.573 58.100 0.106 0.000 1.258 71 Y CB -0.331 38.082 38.460 -0.078 0.000 0.979 71 Y HN 0.309 nan 8.280 nan 0.000 0.549 72 R N -0.985 119.521 120.500 0.010 0.000 2.237 72 R HA -0.082 4.107 4.340 -0.252 0.000 0.219 72 R C -0.267 175.717 176.300 -0.527 0.000 1.080 72 R CA 0.452 56.375 56.100 -0.295 0.000 0.995 72 R CB -0.875 29.333 30.300 -0.154 0.000 0.875 72 R HN 0.189 nan 8.270 nan 0.000 0.462 73 F N 1.399 121.300 119.950 -0.082 0.000 2.375 73 F HA 0.236 4.612 4.527 -0.252 0.000 0.333 73 F C 1.458 177.190 175.800 -0.114 0.000 1.104 73 F CA -0.963 56.983 58.000 -0.089 0.000 1.149 73 F CB 1.033 40.026 39.000 -0.011 0.000 1.190 73 F HN -0.276 nan 8.300 nan 0.000 0.533 74 K N 1.713 122.168 120.400 0.090 0.000 2.152 74 K HA -0.172 3.997 4.320 -0.252 0.000 0.206 74 K C 1.966 178.618 176.600 0.086 0.000 1.048 74 K CA 1.314 57.625 56.287 0.039 0.000 0.933 74 K CB -0.169 32.345 32.500 0.023 0.000 0.721 74 K HN 0.566 nan 8.250 nan 0.000 0.447 75 K N 0.511 120.970 120.400 0.097 0.000 2.032 75 K HA -0.208 3.961 4.320 -0.252 0.000 0.209 75 K C 2.014 178.666 176.600 0.086 0.000 1.048 75 K CA 1.960 58.295 56.287 0.079 0.000 0.927 75 K CB -0.098 32.441 32.500 0.066 0.000 0.712 75 K HN 0.288 nan 8.250 nan 0.000 0.441 76 E N -0.656 119.612 120.200 0.112 0.000 2.112 76 E HA -0.152 4.047 4.350 -0.252 0.000 0.190 76 E C 1.898 178.538 176.600 0.067 0.000 0.979 76 E CA 0.563 57.035 56.400 0.120 0.000 0.814 76 E CB -0.174 29.637 29.700 0.184 0.000 0.762 76 E HN 0.300 nan 8.360 nan 0.000 0.460 77 F N 1.556 121.340 119.950 -0.278 0.000 2.216 77 F HA -0.083 4.292 4.527 -0.253 0.000 0.300 77 F C 1.347 177.038 175.800 -0.183 0.000 1.085 77 F CA 1.622 59.312 58.000 -0.516 0.000 1.326 77 F CB 0.032 38.632 39.000 -0.667 0.000 1.027 77 F HN 0.028 nan 8.300 nan 0.000 0.497 78 N N -0.508 118.209 118.700 0.027 0.000 2.280 78 N HA -0.054 4.535 4.740 -0.252 0.000 0.192 78 N C -0.363 175.153 175.510 0.009 0.000 1.109 78 N CA -0.145 52.909 53.050 0.006 0.000 0.855 78 N CB -0.082 38.441 38.487 0.060 0.000 0.974 78 N HN 0.077 nan 8.380 nan 0.000 0.482 79 D N 1.728 122.145 120.400 0.029 0.000 2.581 79 D HA -0.040 4.449 4.640 -0.252 0.000 0.238 79 D C -1.573 174.750 176.300 0.039 0.000 1.145 79 D CA -1.402 52.626 54.000 0.045 0.000 0.866 79 D CB 1.062 41.904 40.800 0.069 0.000 1.151 79 D HN 0.094 nan 8.370 nan 0.000 0.500 80 P HA -0.079 nan 4.420 nan 0.000 0.220 80 P C 1.080 178.421 177.300 0.069 0.000 1.148 80 P CA 0.783 63.908 63.100 0.042 0.000 0.803 80 P CB 0.207 31.932 31.700 0.041 0.000 0.782 81 S N -0.711 115.040 115.700 0.084 0.000 2.474 81 S HA -0.059 4.260 4.470 -0.252 0.000 0.235 81 S C 1.327 176.058 174.600 0.219 0.000 0.997 81 S CA 0.865 59.145 58.200 0.133 0.000 0.949 81 S CB -0.751 62.492 63.200 0.072 0.000 0.766 81 S HN 0.228 nan 8.310 nan 0.000 0.517 82 N N 1.532 120.323 118.700 0.153 0.000 2.268 82 N HA 0.296 4.885 4.740 -0.252 0.000 0.204 82 N C 0.052 175.564 175.510 0.002 0.000 1.124 82 N CA -0.024 53.103 53.050 0.129 0.000 0.838 82 N CB 0.086 38.672 38.487 0.166 0.000 0.994 82 N HN 0.335 nan 8.380 nan 0.000 0.489 83 A N -0.096 122.735 122.820 0.019 0.000 2.548 83 A HA 0.430 4.599 4.320 -0.252 0.000 0.247 83 A C 1.487 179.055 177.584 -0.027 0.000 1.067 83 A CA 0.879 52.908 52.037 -0.015 0.000 0.757 83 A CB -0.296 18.716 19.000 0.020 0.000 0.996 83 A HN 0.452 nan 8.150 nan 0.000 0.504 84 G N 1.167 109.933 108.800 -0.056 0.000 2.254 84 G HA2 -0.250 3.559 3.960 -0.252 0.000 0.225 84 G HA3 -0.250 3.559 3.960 -0.252 0.000 0.225 84 G C 0.827 175.695 174.900 -0.053 0.000 1.003 84 G CA 0.358 45.424 45.100 -0.057 0.000 0.622 84 G HN 0.781 nan 8.290 nan 0.000 0.507 85 L N 0.678 121.848 121.223 -0.088 0.000 2.465 85 L HA 0.030 4.219 4.340 -0.252 0.000 0.224 85 L C 2.849 179.725 176.870 0.010 0.000 1.145 85 L CA 1.442 56.230 54.840 -0.088 0.000 0.834 85 L CB -0.270 41.673 42.059 -0.193 0.000 0.944 85 L HN 0.306 nan 8.230 nan 0.000 0.451 86 Q N -0.035 119.739 119.800 -0.044 0.000 2.181 86 Q HA -0.183 4.005 4.340 -0.252 0.000 0.205 86 Q C 1.902 178.043 176.000 0.236 0.000 0.980 86 Q CA 1.356 57.200 55.803 0.069 0.000 0.862 86 Q CB -0.235 28.490 28.738 -0.021 0.000 0.905 86 Q HN 0.442 nan 8.270 nan 0.000 0.429 87 N N -0.344 118.445 118.700 0.148 0.000 2.289 87 N HA -0.093 4.496 4.740 -0.252 0.000 0.184 87 N C 1.667 177.284 175.510 0.177 0.000 1.016 87 N CA 1.396 54.544 53.050 0.163 0.000 0.872 87 N CB -0.396 38.156 38.487 0.109 0.000 0.973 87 N HN 0.414 nan 8.380 nan 0.000 0.433 88 G N -0.199 108.687 108.800 0.145 0.000 2.408 88 G HA2 -0.167 3.642 3.960 -0.252 0.000 0.215 88 G HA3 -0.167 3.642 3.960 -0.252 0.000 0.215 88 G C 1.347 176.367 174.900 0.201 0.000 1.156 88 G CA -0.127 45.041 45.100 0.113 0.000 0.793 88 G HN 0.234 nan 8.290 nan 0.000 0.535 89 F N 1.626 121.669 119.950 0.155 0.000 2.095 89 F HA -0.022 4.355 4.527 -0.251 0.000 0.298 89 F C 2.517 178.446 175.800 0.214 0.000 1.104 89 F CA 1.680 59.838 58.000 0.262 0.000 1.232 89 F CB 0.114 39.404 39.000 0.483 0.000 0.987 89 F HN -0.010 nan 8.300 nan 0.000 0.475 90 K N -0.384 120.181 120.400 0.276 0.000 2.217 90 K HA -0.101 4.067 4.320 -0.252 0.000 0.202 90 K C 1.863 178.438 176.600 -0.040 0.000 1.051 90 K CA 1.187 57.545 56.287 0.118 0.000 0.952 90 K CB -0.840 31.780 32.500 0.201 0.000 0.736 90 K HN 0.377 nan 8.250 nan 0.000 0.453 91 F N 0.702 120.519 119.950 -0.222 0.000 2.126 91 F HA -0.171 4.203 4.527 -0.254 0.000 0.299 91 F C 1.429 177.044 175.800 -0.308 0.000 1.096 91 F CA 1.485 59.233 58.000 -0.421 0.000 1.255 91 F CB 0.000 38.616 39.000 -0.641 0.000 0.997 91 F HN -0.081 nan 8.300 nan 0.000 0.479 92 L N -0.272 120.889 121.223 -0.104 0.000 2.179 92 L HA -0.116 4.072 4.340 -0.252 0.000 0.208 92 L C 2.415 179.122 176.870 -0.273 0.000 1.096 92 L CA 0.985 55.721 54.840 -0.173 0.000 0.779 92 L CB -0.734 41.297 42.059 -0.046 0.000 0.922 92 L HN 0.185 nan 8.230 nan 0.000 0.443 93 E N 0.547 120.549 120.200 -0.330 0.000 2.086 93 E HA -0.244 3.954 4.350 -0.252 0.000 0.200 93 E C -0.604 175.887 176.600 -0.183 0.000 1.012 93 E CA 1.932 58.161 56.400 -0.285 0.000 0.812 93 E CB -0.712 28.826 29.700 -0.269 0.000 0.743 93 E HN 0.380 nan 8.360 nan 0.000 0.453 94 P HA -0.152 nan 4.420 nan 0.000 0.216 94 P C 1.434 178.636 177.300 -0.163 0.000 1.150 94 P CA 1.281 64.269 63.100 -0.186 0.000 0.837 94 P CB -0.140 31.422 31.700 -0.230 0.000 0.786 95 I N -1.079 119.384 120.570 -0.180 0.000 2.315 95 I HA -0.209 3.810 4.170 -0.252 0.000 0.248 95 I C 2.809 178.940 176.117 0.024 0.000 1.117 95 I CA 1.242 62.499 61.300 -0.073 0.000 1.404 95 I CB -0.872 37.045 38.000 -0.139 0.000 1.071 95 I HN 0.033 nan 8.210 nan 0.000 0.419 96 H N 0.997 119.964 119.070 -0.173 0.000 2.357 96 H HA -0.170 4.235 4.556 -0.253 0.000 0.301 96 H C 2.233 177.456 175.328 -0.175 0.000 1.082 96 H CA 1.197 57.132 56.048 -0.189 0.000 1.342 96 H CB 0.301 29.934 29.762 -0.216 0.000 1.389 96 H HN 0.141 nan 8.280 nan 0.000 0.511 97 K N 0.439 120.785 120.400 -0.090 0.000 2.063 97 K HA -0.205 3.964 4.320 -0.252 0.000 0.208 97 K C 2.163 178.646 176.600 -0.194 0.000 1.048 97 K CA 1.807 57.999 56.287 -0.159 0.000 0.928 97 K CB -0.001 32.417 32.500 -0.137 0.000 0.713 97 K HN 0.375 nan 8.250 nan 0.000 0.442 98 E N -0.654 119.415 120.200 -0.218 0.000 2.208 98 E HA -0.101 4.098 4.350 -0.252 0.000 0.193 98 E C -0.430 175.783 176.600 -0.645 0.000 0.988 98 E CA 0.679 56.822 56.400 -0.429 0.000 0.828 98 E CB 0.280 29.701 29.700 -0.465 0.000 0.763 98 E HN 0.160 nan 8.360 nan 0.000 0.478 99 F N 0.257 120.062 119.950 -0.241 0.000 2.622 99 F HA 0.312 4.692 4.527 -0.246 0.000 0.338 99 F C -2.003 173.449 175.800 -0.581 0.000 1.334 99 F CA -2.023 55.697 58.000 -0.466 0.000 1.179 99 F CB 1.774 40.390 39.000 -0.641 0.000 1.471 99 F HN -0.031 nan 8.300 nan 0.000 0.576 100 P HA -0.115 nan 4.420 nan 0.000 0.233 100 P C 1.371 178.591 177.300 -0.133 0.000 1.167 100 P CA 1.001 63.951 63.100 -0.250 0.000 0.770 100 P CB -0.078 31.526 31.700 -0.159 0.000 0.837 101 W N -0.610 120.720 121.300 0.050 0.000 2.678 101 W HA 0.229 4.736 4.660 -0.254 0.000 0.256 101 W C 0.634 177.217 176.519 0.107 0.000 1.280 101 W CA -0.498 56.879 57.345 0.052 0.000 1.345 101 W CB -1.133 28.347 29.460 0.034 0.000 1.118 101 W HN -0.145 nan 8.180 nan 0.000 0.629 102 I N 3.742 124.106 120.570 -0.342 0.000 2.575 102 I HA 0.051 4.070 4.170 -0.252 0.000 0.285 102 I C 1.112 177.289 176.117 0.100 0.000 1.085 102 I CA -0.145 61.092 61.300 -0.105 0.000 1.403 102 I CB 1.188 38.895 38.000 -0.489 0.000 1.409 102 I HN -0.113 nan 8.210 nan 0.000 0.557 103 S N 4.283 120.051 115.700 0.112 0.000 2.593 103 S HA 0.127 4.445 4.470 -0.252 0.000 0.269 103 S C 0.998 175.494 174.600 -0.174 0.000 1.334 103 S CA -0.334 57.879 58.200 0.022 0.000 1.015 103 S CB 1.588 64.783 63.200 -0.009 0.000 0.912 103 S HN 0.742 nan 8.310 nan 0.000 0.541 104 S N 2.451 118.003 115.700 -0.247 0.000 2.359 104 S HA -0.038 4.281 4.470 -0.252 0.000 0.224 104 S C 2.140 176.260 174.600 -0.800 0.000 1.035 104 S CA 1.460 59.261 58.200 -0.666 0.000 1.018 104 S CB -1.242 61.739 63.200 -0.365 0.000 0.876 104 S HN 0.971 nan 8.310 nan 0.000 0.448 105 G N 1.446 110.071 108.800 -0.293 0.000 2.440 105 G HA2 -0.232 3.577 3.960 -0.252 0.000 0.218 105 G HA3 -0.232 3.577 3.960 -0.252 0.000 0.218 105 G C 1.040 175.930 174.900 -0.018 0.000 1.154 105 G CA 1.107 46.161 45.100 -0.078 0.000 0.767 105 G HN 0.384 nan 8.290 nan 0.000 0.552 106 D N -0.265 120.130 120.400 -0.008 0.000 2.144 106 D HA -0.052 4.437 4.640 -0.252 0.000 0.200 106 D C 2.341 178.726 176.300 0.142 0.000 0.978 106 D CA 0.346 54.503 54.000 0.261 0.000 0.833 106 D CB -0.154 40.868 40.800 0.370 0.000 0.961 106 D HN 0.251 nan 8.370 nan 0.000 0.470 107 L N -0.207 120.897 121.223 -0.200 0.000 2.072 107 L HA -0.064 4.125 4.340 -0.252 0.000 0.205 107 L C 1.794 178.577 176.870 -0.145 0.000 1.079 107 L CA 1.375 56.023 54.840 -0.321 0.000 0.752 107 L CB -0.538 41.135 42.059 -0.643 0.000 0.906 107 L HN -0.131 nan 8.230 nan 0.000 0.436 108 F N 0.050 119.974 119.950 -0.043 0.000 2.134 108 F HA -0.178 4.199 4.527 -0.250 0.000 0.299 108 F C 2.940 178.755 175.800 0.026 0.000 1.097 108 F CA 1.214 59.211 58.000 -0.005 0.000 1.264 108 F CB -1.817 37.202 39.000 0.032 0.000 1.001 108 F HN 0.344 nan 8.300 nan 0.000 0.479 109 S N 0.200 116.058 115.700 0.263 0.000 2.387 109 S HA -0.133 4.186 4.470 -0.252 0.000 0.226 109 S C 1.965 176.650 174.600 0.142 0.000 1.026 109 S CA 0.930 59.276 58.200 0.244 0.000 0.972 109 S CB -0.985 62.426 63.200 0.351 0.000 0.814 109 S HN 0.308 nan 8.310 nan 0.000 0.477 110 L N 2.575 123.766 121.223 -0.053 0.000 2.217 110 L HA 0.300 4.489 4.340 -0.252 0.000 0.211 110 L C 2.321 179.029 176.870 -0.270 0.000 1.107 110 L CA 1.589 56.130 54.840 -0.498 0.000 0.783 110 L CB -1.242 40.268 42.059 -0.915 0.000 0.919 110 L HN 0.352 nan 8.230 nan 0.000 0.442 111 G N -0.599 108.124 108.800 -0.128 0.000 2.440 111 G HA2 -0.253 3.556 3.960 -0.252 0.000 0.218 111 G HA3 -0.253 3.556 3.960 -0.252 0.000 0.218 111 G C 1.484 176.374 174.900 -0.017 0.000 1.154 111 G CA 0.616 45.673 45.100 -0.072 0.000 0.767 111 G HN 0.576 nan 8.290 nan 0.000 0.552 112 G N 0.104 108.956 108.800 0.087 0.000 2.394 112 G HA2 -0.073 3.736 3.960 -0.252 0.000 0.215 112 G HA3 -0.073 3.736 3.960 -0.252 0.000 0.215 112 G C 1.757 176.823 174.900 0.276 0.000 1.165 112 G CA 1.041 46.282 45.100 0.234 0.000 0.784 112 G HN 0.315 nan 8.290 nan 0.000 0.535 113 V N 1.146 121.177 119.914 0.196 0.000 2.343 113 V HA -0.176 3.793 4.120 -0.252 0.000 0.247 113 V C 3.182 179.344 176.094 0.114 0.000 1.051 113 V CA 2.357 64.786 62.300 0.216 0.000 1.036 113 V CB -0.814 31.114 31.823 0.175 0.000 0.654 113 V HN 0.390 nan 8.190 nan 0.000 0.451 114 T N 0.415 114.926 114.554 -0.073 0.000 2.708 114 T HA -0.184 4.015 4.350 -0.252 0.000 0.266 114 T C 2.067 176.651 174.700 -0.194 0.000 1.037 114 T CA 1.636 63.533 62.100 -0.339 0.000 1.146 114 T CB -0.466 68.011 68.868 -0.651 0.000 0.865 114 T HN 0.572 nan 8.240 nan 0.000 0.435 115 A N 1.093 123.849 122.820 -0.107 0.000 1.865 115 A HA -0.078 4.091 4.320 -0.252 0.000 0.217 115 A C 2.623 180.190 177.584 -0.029 0.000 1.191 115 A CA 1.616 53.616 52.037 -0.062 0.000 0.623 115 A CB -1.166 17.813 19.000 -0.035 0.000 0.826 115 A HN 0.338 nan 8.150 nan 0.000 0.444 116 V N 0.042 119.945 119.914 -0.018 0.000 2.287 116 V HA -0.338 3.631 4.120 -0.252 0.000 0.248 116 V C 2.693 178.708 176.094 -0.132 0.000 1.053 116 V CA 2.364 64.599 62.300 -0.109 0.000 1.027 116 V CB -0.947 30.775 31.823 -0.169 0.000 0.646 116 V HN 0.645 nan 8.190 nan 0.000 0.447 117 Q N -0.729 119.057 119.800 -0.023 0.000 2.124 117 Q HA -0.187 4.002 4.340 -0.252 0.000 0.202 117 Q C 2.242 178.279 176.000 0.061 0.000 0.977 117 Q CA 1.250 57.076 55.803 0.039 0.000 0.850 117 Q CB -0.151 28.717 28.738 0.216 0.000 0.901 117 Q HN 0.594 nan 8.270 nan 0.000 0.429 118 E N 0.060 120.288 120.200 0.047 0.000 2.347 118 E HA -0.040 4.159 4.350 -0.252 0.000 0.196 118 E C 1.206 177.833 176.600 0.046 0.000 1.008 118 E CA 0.682 57.111 56.400 0.047 0.000 0.852 118 E CB 0.115 29.810 29.700 -0.008 0.000 0.783 118 E HN 0.430 nan 8.360 nan 0.000 0.505 119 M N -0.032 119.589 119.600 0.034 0.000 2.493 119 M HA 0.055 4.384 4.480 -0.252 0.000 0.244 119 M C -0.296 176.060 176.300 0.094 0.000 1.182 119 M CA 0.244 55.583 55.300 0.065 0.000 0.981 119 M CB 0.199 32.842 32.600 0.072 0.000 1.551 119 M HN -0.070 nan 8.290 nan 0.000 0.476 120 Q N -1.219 118.623 119.800 0.069 0.000 2.493 120 Q HA -0.128 4.061 4.340 -0.252 0.000 0.260 120 Q C 0.428 176.472 176.000 0.074 0.000 0.905 120 Q CA 0.263 56.126 55.803 0.101 0.000 1.140 120 Q CB -2.173 26.654 28.738 0.149 0.000 1.435 120 Q HN 0.736 nan 8.270 nan 0.000 0.581 121 G N 1.065 109.756 108.800 -0.183 0.000 2.535 121 G HA2 0.535 4.343 3.960 -0.252 0.000 0.282 121 G HA3 0.535 4.343 3.960 -0.252 0.000 0.282 121 G C -2.161 172.401 174.900 -0.562 0.000 1.350 121 G CA -0.695 43.926 45.100 -0.798 0.000 1.039 121 G HN 0.040 nan 8.290 nan 0.000 0.509 122 P HA 0.211 nan 4.420 nan 0.000 0.274 122 P C -0.679 176.517 177.300 -0.174 0.000 1.246 122 P CA -0.513 62.398 63.100 -0.314 0.000 0.795 122 P CB 0.764 32.254 31.700 -0.350 0.000 1.006 123 K N 1.345 121.717 120.400 -0.046 0.000 2.401 123 K HA 0.234 4.403 4.320 -0.252 0.000 0.278 123 K C 0.143 176.745 176.600 0.003 0.000 1.018 123 K CA -0.100 56.187 56.287 0.001 0.000 0.981 123 K CB -0.000 32.509 32.500 0.015 0.000 0.933 123 K HN 0.383 nan 8.250 nan 0.000 0.477 124 I N 5.405 126.014 120.570 0.064 0.000 2.359 124 I HA 0.235 4.254 4.170 -0.252 0.000 0.284 124 I C -2.219 173.969 176.117 0.119 0.000 1.018 124 I CA -3.244 58.110 61.300 0.091 0.000 1.173 124 I CB 0.701 38.815 38.000 0.189 0.000 1.326 124 I HN 0.141 nan 8.210 nan 0.000 0.462 125 P HA -0.008 nan 4.420 nan 0.000 0.265 125 P C -0.973 176.389 177.300 0.103 0.000 1.187 125 P CA 0.277 63.386 63.100 0.015 0.000 0.766 125 P CB 0.507 32.164 31.700 -0.071 0.000 0.820 126 W N 3.825 125.054 121.300 -0.119 0.000 3.138 126 W HA 0.471 4.965 4.660 -0.277 0.000 0.331 126 W C -1.106 175.282 176.519 -0.219 0.000 1.166 126 W CA -0.618 56.686 57.345 -0.067 0.000 1.212 126 W CB 1.741 31.314 29.460 0.188 0.000 1.399 126 W HN 0.193 nan 8.180 nan 0.000 0.514 127 R N 4.262 124.157 120.500 -1.009 0.000 2.534 127 R HA 0.584 4.773 4.340 -0.252 0.000 0.301 127 R C -0.217 175.179 176.300 -1.505 0.000 0.961 127 R CA -0.723 54.714 56.100 -1.104 0.000 0.871 127 R CB 1.224 30.934 30.300 -0.983 0.000 1.170 127 R HN 0.650 nan 8.270 nan 0.000 0.446 128 C N -0.526 118.089 119.300 -1.142 0.000 2.347 128 C HA 0.921 5.230 4.460 -0.252 0.000 0.366 128 C C 1.345 176.187 174.990 -0.247 0.000 1.241 128 C CA 0.459 58.982 59.018 -0.826 0.000 2.360 128 C CB 0.607 27.985 27.740 -0.604 0.000 2.290 128 C HN 1.044 nan 8.230 nan 0.000 0.587 129 G N 0.457 109.209 108.800 -0.081 0.000 2.273 129 G HA2 -0.089 3.720 3.960 -0.252 0.000 0.162 129 G HA3 -0.089 3.720 3.960 -0.252 0.000 0.162 129 G C -0.015 174.810 174.900 -0.126 0.000 1.006 129 G CA -0.454 44.634 45.100 -0.020 0.000 0.704 129 G HN 0.916 nan 8.290 nan 0.000 0.487 130 R N 0.152 120.531 120.500 -0.201 0.000 2.537 130 R HA 0.490 4.679 4.340 -0.252 0.000 0.280 130 R C -0.201 175.793 176.300 -0.511 0.000 1.058 130 R CA 0.112 55.929 56.100 -0.471 0.000 1.057 130 R CB 1.319 31.438 30.300 -0.302 0.000 0.973 130 R HN 0.074 nan 8.270 nan 0.000 0.438 131 V N 3.139 122.469 119.914 -0.972 0.000 2.487 131 V HA 0.099 4.068 4.120 -0.252 0.000 0.298 131 V C -0.548 175.336 176.094 -0.350 0.000 1.028 131 V CA -1.006 61.006 62.300 -0.479 0.000 0.860 131 V CB 1.885 33.557 31.823 -0.251 0.000 0.991 131 V HN 0.682 nan 8.190 nan 0.000 0.427 132 D N 3.238 123.566 120.400 -0.119 0.000 2.493 132 D HA 0.323 4.812 4.640 -0.252 0.000 0.240 132 D C 0.581 176.930 176.300 0.083 0.000 1.142 132 D CA 0.545 54.542 54.000 -0.005 0.000 0.872 132 D CB 1.009 41.831 40.800 0.037 0.000 1.173 132 D HN 0.803 nan 8.370 nan 0.000 0.467 133 T N -0.706 113.947 114.554 0.164 0.000 2.942 133 T HA 0.741 4.940 4.350 -0.252 0.000 0.289 133 T C -2.735 172.127 174.700 0.269 0.000 1.044 133 T CA -2.146 60.078 62.100 0.206 0.000 1.023 133 T CB 1.887 70.884 68.868 0.216 0.000 1.123 133 T HN -0.046 nan 8.240 nan 0.000 0.512 134 P HA 0.324 nan 4.420 nan 0.000 0.276 134 P C 0.741 177.856 177.300 -0.308 0.000 1.244 134 P CA -0.530 62.601 63.100 0.051 0.000 0.801 134 P CB 0.567 32.269 31.700 0.003 0.000 1.006 135 E N 1.286 120.892 120.200 -0.991 0.000 2.208 135 E HA -0.294 3.905 4.350 -0.252 0.000 0.202 135 E C 0.997 177.231 176.600 -0.611 0.000 1.014 135 E CA 1.788 57.212 56.400 -1.627 0.000 0.819 135 E CB -0.189 28.793 29.700 -1.197 0.000 0.735 135 E HN 0.503 nan 8.360 nan 0.000 0.469 136 D N -0.822 119.386 120.400 -0.320 0.000 2.350 136 D HA -0.124 4.365 4.640 -0.252 0.000 0.216 136 D C 1.489 177.740 176.300 -0.083 0.000 0.968 136 D CA 1.403 55.312 54.000 -0.153 0.000 0.894 136 D CB -0.210 40.537 40.800 -0.088 0.000 0.909 136 D HN 0.268 nan 8.370 nan 0.000 0.520 137 T N -2.663 111.849 114.554 -0.071 0.000 3.086 137 T HA 0.040 4.239 4.350 -0.252 0.000 0.250 137 T C 0.834 175.574 174.700 0.067 0.000 1.074 137 T CA -0.327 61.795 62.100 0.036 0.000 0.988 137 T CB -0.347 68.585 68.868 0.107 0.000 0.988 137 T HN -0.137 nan 8.240 nan 0.000 0.530 138 T N 5.835 120.402 114.554 0.021 0.000 2.867 138 T HA 0.242 4.441 4.350 -0.252 0.000 0.297 138 T C -2.270 172.478 174.700 0.081 0.000 0.989 138 T CA -0.770 61.387 62.100 0.095 0.000 1.159 138 T CB 0.641 69.554 68.868 0.076 0.000 0.928 138 T HN 0.328 nan 8.240 nan 0.000 0.538 139 P HA 0.169 nan 4.420 nan 0.000 0.271 139 P C -0.361 176.977 177.300 0.064 0.000 1.218 139 P CA -0.515 62.633 63.100 0.079 0.000 0.780 139 P CB 0.660 32.414 31.700 0.090 0.000 0.901 140 D N 1.619 122.046 120.400 0.045 0.000 2.423 140 D HA 0.052 4.541 4.640 -0.252 0.000 0.238 140 D C 0.508 176.835 176.300 0.045 0.000 1.142 140 D CA 0.397 54.421 54.000 0.040 0.000 0.884 140 D CB 0.131 40.949 40.800 0.028 0.000 1.199 140 D HN 0.262 nan 8.370 nan 0.000 0.438 141 N N 0.116 118.843 118.700 0.045 0.000 2.329 141 N HA 0.246 4.835 4.740 -0.252 0.000 0.237 141 N C 1.303 176.840 175.510 0.044 0.000 1.258 141 N CA 1.021 54.098 53.050 0.045 0.000 0.866 141 N CB 0.451 38.964 38.487 0.043 0.000 1.102 141 N HN 0.640 nan 8.380 nan 0.000 0.440 142 G N 0.277 109.105 108.800 0.047 0.000 2.148 142 G HA2 -0.229 3.580 3.960 -0.252 0.000 0.203 142 G HA3 -0.229 3.580 3.960 -0.252 0.000 0.203 142 G C 0.658 175.609 174.900 0.086 0.000 0.993 142 G CA -0.077 45.060 45.100 0.062 0.000 0.661 142 G HN 0.591 nan 8.290 nan 0.000 0.518 143 R N -0.369 120.174 120.500 0.073 0.000 2.334 143 R HA 0.380 4.569 4.340 -0.252 0.000 0.216 143 R C 0.954 177.377 176.300 0.205 0.000 0.905 143 R CA -0.112 56.053 56.100 0.108 0.000 1.064 143 R CB 0.424 30.747 30.300 0.037 0.000 1.046 143 R HN 0.410 nan 8.270 nan 0.000 0.508 144 L N 3.174 124.445 121.223 0.080 0.000 2.399 144 L HA 0.368 4.557 4.340 -0.252 0.000 0.265 144 L C -1.935 174.883 176.870 -0.087 0.000 1.089 144 L CA -2.224 52.600 54.840 -0.027 0.000 0.802 144 L CB 0.741 42.605 42.059 -0.326 0.000 1.180 144 L HN -0.156 nan 8.230 nan 0.000 0.454 145 P HA 0.142 nan 4.420 nan 0.000 0.277 145 P C -1.338 175.914 177.300 -0.080 0.000 1.240 145 P CA -0.541 62.191 63.100 -0.614 0.000 0.798 145 P CB 0.899 31.940 31.700 -1.099 0.000 0.979 146 D N 0.745 121.186 120.400 0.068 0.000 2.344 146 D HA 0.235 4.724 4.640 -0.252 0.000 0.244 146 D C 0.940 177.238 176.300 -0.003 0.000 1.134 146 D CA -0.236 53.760 54.000 -0.007 0.000 0.930 146 D CB 1.097 41.801 40.800 -0.159 0.000 1.175 146 D HN 0.366 nan 8.370 nan 0.000 0.437 147 A N 0.882 123.714 122.820 0.019 0.000 2.252 147 A HA -0.022 4.147 4.320 -0.252 0.000 0.213 147 A C 0.671 178.251 177.584 -0.006 0.000 1.188 147 A CA 0.033 52.061 52.037 -0.015 0.000 0.863 147 A CB 0.120 19.014 19.000 -0.178 0.000 0.893 147 A HN 0.476 nan 8.150 nan 0.000 0.495 148 D N -0.265 120.146 120.400 0.017 0.000 2.738 148 D HA 0.206 4.695 4.640 -0.252 0.000 0.246 148 D C 0.111 176.396 176.300 -0.025 0.000 1.270 148 D CA -0.108 53.924 54.000 0.054 0.000 0.833 148 D CB 0.171 41.033 40.800 0.103 0.000 1.040 148 D HN 0.019 nan 8.370 nan 0.000 0.487 149 K N 0.260 120.621 120.400 -0.065 0.000 2.279 149 K HA 0.403 4.572 4.320 -0.252 0.000 0.238 149 K C -0.007 176.650 176.600 0.095 0.000 1.084 149 K CA -0.571 55.657 56.287 -0.099 0.000 0.885 149 K CB 1.119 33.302 32.500 -0.529 0.000 1.319 149 K HN 0.194 nan 8.250 nan 0.000 0.494 150 D N -1.532 118.971 120.400 0.171 0.000 2.650 150 D HA 0.368 4.857 4.640 -0.252 0.000 0.255 150 D C 0.719 177.197 176.300 0.296 0.000 1.135 150 D CA -0.581 53.550 54.000 0.218 0.000 1.099 150 D CB 0.421 41.329 40.800 0.180 0.000 1.273 150 D HN 0.317 nan 8.370 nan 0.000 0.628 151 A N -0.245 122.737 122.820 0.270 0.000 1.933 151 A HA 0.043 4.212 4.320 -0.252 0.000 0.218 151 A C 2.055 179.822 177.584 0.305 0.000 1.175 151 A CA 2.276 54.517 52.037 0.341 0.000 0.628 151 A CB -1.550 17.621 19.000 0.285 0.000 0.814 151 A HN 0.672 nan 8.150 nan 0.000 0.444 152 G N -1.607 107.327 108.800 0.223 0.000 2.418 152 G HA2 -0.287 3.522 3.960 -0.252 0.000 0.217 152 G HA3 -0.287 3.522 3.960 -0.252 0.000 0.217 152 G C 1.544 176.589 174.900 0.242 0.000 1.158 152 G CA 1.258 46.468 45.100 0.184 0.000 0.771 152 G HN 0.625 nan 8.290 nan 0.000 0.545 153 Y N 1.106 121.511 120.300 0.175 0.000 2.097 153 Y HA -0.184 4.215 4.550 -0.252 0.000 0.282 153 Y C 2.874 178.938 175.900 0.273 0.000 1.152 153 Y CA 2.000 60.216 58.100 0.193 0.000 1.136 153 Y CB -0.352 38.201 38.460 0.156 0.000 0.975 153 Y HN 0.037 nan 8.280 nan 0.000 0.498 154 V N 1.187 121.300 119.914 0.331 0.000 2.287 154 V HA -0.352 3.617 4.120 -0.252 0.000 0.248 154 V C 2.530 178.887 176.094 0.437 0.000 1.053 154 V CA 2.410 64.930 62.300 0.367 0.000 1.027 154 V CB -0.826 31.243 31.823 0.411 0.000 0.646 154 V HN 0.422 nan 8.190 nan 0.000 0.447 155 R N -0.334 120.399 120.500 0.388 0.000 2.081 155 R HA -0.174 4.015 4.340 -0.252 0.000 0.235 155 R C 2.338 178.781 176.300 0.239 0.000 1.131 155 R CA 2.219 58.519 56.100 0.334 0.000 0.960 155 R CB -0.512 29.901 30.300 0.189 0.000 0.856 155 R HN 0.524 nan 8.270 nan 0.000 0.436 156 T N 0.593 115.239 114.554 0.153 0.000 2.737 156 T HA -0.133 4.065 4.350 -0.252 0.000 0.265 156 T C 1.298 176.021 174.700 0.038 0.000 1.038 156 T CA 1.391 63.540 62.100 0.081 0.000 1.144 156 T CB -0.392 68.512 68.868 0.059 0.000 0.866 156 T HN 0.285 nan 8.240 nan 0.000 0.434 157 F N 1.210 121.048 119.950 -0.187 0.000 2.065 157 F HA -0.160 4.215 4.527 -0.252 0.000 0.298 157 F C 1.676 177.394 175.800 -0.137 0.000 1.112 157 F CA 1.454 59.284 58.000 -0.283 0.000 1.212 157 F CB -0.500 38.173 39.000 -0.545 0.000 0.975 157 F HN 0.115 nan 8.300 nan 0.000 0.476 158 F N 0.633 120.657 119.950 0.124 0.000 2.502 158 F HA -0.084 4.291 4.527 -0.253 0.000 0.298 158 F C 2.375 178.173 175.800 -0.004 0.000 1.111 158 F CA 0.994 59.048 58.000 0.090 0.000 1.445 158 F CB -0.663 38.465 39.000 0.213 0.000 1.081 158 F HN 0.080 nan 8.300 nan 0.000 0.558 159 Q N -0.242 119.631 119.800 0.122 0.000 2.181 159 Q HA -0.225 3.964 4.340 -0.252 0.000 0.205 159 Q C 2.262 178.225 176.000 -0.061 0.000 0.980 159 Q CA 1.115 56.950 55.803 0.053 0.000 0.862 159 Q CB -0.244 28.521 28.738 0.045 0.000 0.905 159 Q HN 0.320 nan 8.270 nan 0.000 0.429 160 R N 0.475 120.870 120.500 -0.174 0.000 2.293 160 R HA -0.081 4.108 4.340 -0.252 0.000 0.219 160 R C 0.948 177.069 176.300 -0.298 0.000 1.091 160 R CA 0.702 56.629 56.100 -0.289 0.000 1.004 160 R CB 0.130 30.221 30.300 -0.349 0.000 0.865 160 R HN 0.255 nan 8.270 nan 0.000 0.469 161 L N 0.040 121.215 121.223 -0.081 0.000 2.857 161 L HA 0.139 4.328 4.340 -0.252 0.000 0.249 161 L C 0.365 177.446 176.870 0.352 0.000 1.172 161 L CA -0.136 54.842 54.840 0.230 0.000 0.980 161 L CB -0.083 42.164 42.059 0.314 0.000 1.299 161 L HN 0.297 nan 8.230 nan 0.000 0.535 162 N N 1.238 120.046 118.700 0.180 0.000 2.735 162 N HA -0.176 4.413 4.740 -0.252 0.000 0.248 162 N C -0.275 175.347 175.510 0.186 0.000 1.083 162 N CA 0.168 53.322 53.050 0.172 0.000 0.703 162 N CB -0.125 38.507 38.487 0.241 0.000 1.005 162 N HN 0.181 nan 8.380 nan 0.000 0.550 163 M N 1.585 121.316 119.600 0.219 0.000 2.238 163 M HA 0.240 4.569 4.480 -0.252 0.000 0.350 163 M C 0.527 176.919 176.300 0.154 0.000 1.138 163 M CA -0.452 54.967 55.300 0.199 0.000 1.040 163 M CB 1.246 34.013 32.600 0.279 0.000 1.639 163 M HN 0.235 nan 8.290 nan 0.000 0.451 164 N N 1.253 120.018 118.700 0.108 0.000 2.538 164 N HA 0.259 4.848 4.740 -0.252 0.000 0.292 164 N C 0.153 175.728 175.510 0.108 0.000 1.262 164 N CA -0.428 52.682 53.050 0.100 0.000 0.976 164 N CB 0.451 38.984 38.487 0.077 0.000 1.161 164 N HN 0.357 nan 8.380 nan 0.000 0.598 165 D N -0.647 119.831 120.400 0.130 0.000 2.104 165 D HA -0.175 4.314 4.640 -0.252 0.000 0.194 165 D C 1.704 178.104 176.300 0.166 0.000 0.994 165 D CA 1.291 55.427 54.000 0.226 0.000 0.830 165 D CB -0.176 40.731 40.800 0.179 0.000 0.959 165 D HN 0.662 nan 8.370 nan 0.000 0.452 166 R N 1.033 121.600 120.500 0.112 0.000 2.075 166 R HA -0.120 4.069 4.340 -0.252 0.000 0.232 166 R C 1.917 178.301 176.300 0.140 0.000 1.126 166 R CA 1.270 57.439 56.100 0.116 0.000 0.963 166 R CB 0.030 30.389 30.300 0.097 0.000 0.858 166 R HN 0.173 nan 8.270 nan 0.000 0.435 167 E N -0.102 120.151 120.200 0.088 0.000 2.051 167 E HA -0.174 4.025 4.350 -0.252 0.000 0.192 167 E C 2.019 178.585 176.600 -0.056 0.000 0.991 167 E CA 1.634 58.063 56.400 0.048 0.000 0.799 167 E CB -0.014 29.713 29.700 0.044 0.000 0.748 167 E HN 0.155 nan 8.360 nan 0.000 0.449 168 V N 0.922 120.737 119.914 -0.164 0.000 2.343 168 V HA -0.233 3.736 4.120 -0.252 0.000 0.247 168 V C 2.294 178.194 176.094 -0.324 0.000 1.051 168 V CA 1.387 63.396 62.300 -0.485 0.000 1.036 168 V CB -0.304 31.217 31.823 -0.503 0.000 0.654 168 V HN 0.142 nan 8.190 nan 0.000 0.451 169 V N 0.090 119.933 119.914 -0.117 0.000 2.453 169 V HA -0.176 3.793 4.120 -0.252 0.000 0.247 169 V C 2.665 178.900 176.094 0.235 0.000 1.048 169 V CA 1.719 64.022 62.300 0.005 0.000 1.049 169 V CB -1.031 30.835 31.823 0.072 0.000 0.672 169 V HN 0.545 nan 8.190 nan 0.000 0.457 170 A N -0.099 122.923 122.820 0.337 0.000 1.877 170 A HA -0.173 3.996 4.320 -0.252 0.000 0.216 170 A C 2.133 179.926 177.584 0.349 0.000 1.186 170 A CA 1.741 54.017 52.037 0.399 0.000 0.620 170 A CB -0.567 18.615 19.000 0.302 0.000 0.822 170 A HN 0.388 nan 8.150 nan 0.000 0.443 171 L N -1.598 119.705 121.223 0.133 0.000 2.017 171 L HA -0.115 4.073 4.340 -0.252 0.000 0.208 171 L C 2.616 179.380 176.870 -0.176 0.000 1.073 171 L CA 2.166 57.040 54.840 0.057 0.000 0.745 171 L CB -0.967 41.017 42.059 -0.125 0.000 0.894 171 L HN 0.370 nan 8.230 nan 0.000 0.432 172 M N -0.823 118.574 119.600 -0.338 0.000 2.086 172 M HA -0.111 4.218 4.480 -0.252 0.000 0.261 172 M C 2.178 177.883 176.300 -0.992 0.000 1.067 172 M CA 1.852 56.803 55.300 -0.582 0.000 1.116 172 M CB -1.113 31.165 32.600 -0.537 0.000 1.348 172 M HN 0.288 nan 8.290 nan 0.000 0.407 173 G N -0.538 107.708 108.800 -0.923 0.000 2.505 173 G HA2 -0.141 3.668 3.960 -0.252 0.000 0.220 173 G HA3 -0.141 3.668 3.960 -0.252 0.000 0.220 173 G C 1.017 175.343 174.900 -0.957 0.000 1.145 173 G CA 1.067 45.371 45.100 -1.326 0.000 0.761 173 G HN 0.884 nan 8.290 nan 0.000 0.571 174 A N -1.096 121.380 122.820 -0.574 0.000 2.681 174 A HA 0.079 4.248 4.320 -0.252 0.000 0.304 174 A C 2.327 179.326 177.584 -0.975 0.000 1.516 174 A CA 1.768 53.366 52.037 -0.731 0.000 0.837 174 A CB -1.644 16.973 19.000 -0.639 0.000 0.998 174 A HN 2.414 nan 8.150 nan 0.000 0.466 175 G N -1.773 106.239 108.800 -1.313 0.000 2.270 175 G HA2 0.191 4.000 3.960 -0.252 0.000 0.268 175 G HA3 0.191 4.000 3.960 -0.252 0.000 0.268 175 G C 0.638 175.123 174.900 -0.692 0.000 0.982 175 G CA 1.332 45.547 45.100 -1.474 0.000 0.628 175 G HN 2.865 nan 8.290 nan 0.000 0.544 176 A N -1.994 120.449 122.820 -0.629 0.000 2.839 176 A HA -0.015 4.154 4.320 -0.252 0.000 0.290 176 A C 0.292 177.740 177.584 -0.227 0.000 1.436 176 A CA 1.444 53.231 52.037 -0.418 0.000 0.731 176 A CB -1.806 17.070 19.000 -0.207 0.000 1.068 176 A HN 1.550 nan 8.150 nan 0.000 0.457 177 L N -0.095 120.960 121.223 -0.280 0.000 2.325 177 L HA 0.722 4.911 4.340 -0.252 0.000 0.278 177 L C 1.426 178.351 176.870 0.093 0.000 1.023 177 L CA 0.089 54.879 54.840 -0.083 0.000 0.811 177 L CB 1.610 43.603 42.059 -0.109 0.000 1.249 177 L HN 1.759 nan 8.230 nan 0.000 0.431 178 G N 2.606 111.484 108.800 0.131 0.000 2.547 178 G HA2 -0.242 3.567 3.960 -0.252 0.000 0.271 178 G HA3 -0.242 3.567 3.960 -0.252 0.000 0.271 178 G C -0.624 174.416 174.900 0.233 0.000 1.209 178 G CA 0.429 45.634 45.100 0.175 0.000 0.959 178 G HN 0.994 nan 8.290 nan 0.000 0.563 179 K N -1.983 118.524 120.400 0.178 0.000 2.617 179 K HA 0.674 4.843 4.320 -0.252 0.000 0.293 179 K C -0.364 176.051 176.600 -0.308 0.000 1.034 179 K CA -0.218 56.000 56.287 -0.115 0.000 0.884 179 K CB 0.902 33.238 32.500 -0.273 0.000 1.541 179 K HN 1.349 nan 8.250 nan 0.000 0.409 180 T N -0.940 113.309 114.554 -0.509 0.000 2.922 180 T HA 0.436 4.635 4.350 -0.252 0.000 0.285 180 T C -0.702 173.719 174.700 -0.464 0.000 1.005 180 T CA -0.472 61.444 62.100 -0.307 0.000 1.061 180 T CB 0.445 69.195 68.868 -0.196 0.000 1.007 180 T HN 0.596 nan 8.240 nan 0.000 0.502 181 H N 1.477 120.563 119.070 0.027 0.000 2.727 181 H HA 0.417 4.822 4.556 -0.252 0.000 0.330 181 H C 0.582 175.922 175.328 0.020 0.000 0.986 181 H CA -0.906 55.148 56.048 0.009 0.000 1.251 181 H CB 1.498 31.264 29.762 0.007 0.000 1.493 181 H HN 0.440 nan 8.280 nan 0.000 0.515 182 L N 2.073 123.343 121.223 0.079 0.000 2.043 182 L HA -0.169 4.020 4.340 -0.252 0.000 0.212 182 L C 1.923 178.817 176.870 0.039 0.000 1.075 182 L CA 1.826 56.685 54.840 0.031 0.000 0.752 182 L CB -0.163 41.891 42.059 -0.008 0.000 0.891 182 L HN 0.525 nan 8.230 nan 0.000 0.432 183 K N -0.689 119.745 120.400 0.055 0.000 2.362 183 K HA -0.066 4.103 4.320 -0.252 0.000 0.200 183 K C 1.688 178.316 176.600 0.046 0.000 1.046 183 K CA 0.649 56.958 56.287 0.035 0.000 0.952 183 K CB -0.162 32.354 32.500 0.026 0.000 0.753 183 K HN 0.432 nan 8.250 nan 0.000 0.466 184 N N 0.003 118.754 118.700 0.085 0.000 2.197 184 N HA -0.070 4.519 4.740 -0.252 0.000 0.184 184 N C 1.554 177.129 175.510 0.109 0.000 1.030 184 N CA 1.559 54.661 53.050 0.088 0.000 0.851 184 N CB 0.095 38.654 38.487 0.121 0.000 1.003 184 N HN 0.150 nan 8.380 nan 0.000 0.430 185 S N -2.473 113.317 115.700 0.149 0.000 2.687 185 S HA 0.388 4.706 4.470 -0.252 0.000 0.247 185 S C 1.157 175.832 174.600 0.125 0.000 1.050 185 S CA 0.338 58.661 58.200 0.205 0.000 1.063 185 S CB 1.033 64.437 63.200 0.341 0.000 1.039 185 S HN 0.372 nan 8.310 nan 0.000 0.580 186 G N 0.498 109.287 108.800 -0.017 0.000 2.136 186 G HA2 -0.235 3.573 3.960 -0.252 0.000 0.242 186 G HA3 -0.235 3.573 3.960 -0.252 0.000 0.242 186 G C -0.305 174.267 174.900 -0.545 0.000 0.989 186 G CA 0.353 45.301 45.100 -0.254 0.000 0.682 186 G HN 0.567 nan 8.290 nan 0.000 0.522 187 Y N -0.848 119.450 120.300 -0.003 0.000 2.545 187 Y HA 0.730 5.130 4.550 -0.252 0.000 0.348 187 Y C 0.089 175.943 175.900 -0.076 0.000 1.002 187 Y CA -1.232 56.845 58.100 -0.038 0.000 1.039 187 Y CB 2.287 40.727 38.460 -0.032 0.000 1.271 187 Y HN 0.137 nan 8.280 nan 0.000 0.467 188 E N 0.752 120.977 120.200 0.043 0.000 2.291 188 E HA 0.658 4.857 4.350 -0.252 0.000 0.276 188 E C -0.604 175.927 176.600 -0.116 0.000 0.896 188 E CA -0.140 56.224 56.400 -0.059 0.000 0.774 188 E CB 1.734 31.407 29.700 -0.045 0.000 1.227 188 E HN 0.942 nan 8.360 nan 0.000 0.413 189 G N 3.645 112.323 108.800 -0.202 0.000 2.392 189 G HA2 0.093 3.902 3.960 -0.252 0.000 0.677 189 G HA3 0.093 3.902 3.960 -0.252 0.000 0.677 189 G C -3.077 171.616 174.900 -0.346 0.000 1.334 189 G CA -0.467 44.514 45.100 -0.197 0.000 0.961 189 G HN 0.498 nan 8.290 nan 0.000 0.616 190 P HA 0.356 nan 4.420 nan 0.000 0.287 190 P C 0.388 177.590 177.300 -0.164 0.000 1.279 190 P CA -0.719 62.263 63.100 -0.197 0.000 0.867 190 P CB 1.215 32.912 31.700 -0.004 0.000 1.127 191 W N 0.859 122.156 121.300 -0.004 0.000 2.770 191 W HA 0.200 4.710 4.660 -0.250 0.000 0.256 191 W C 0.905 177.270 176.519 -0.257 0.000 1.291 191 W CA 0.775 58.114 57.345 -0.010 0.000 1.396 191 W CB 0.301 29.782 29.460 0.035 0.000 1.114 191 W HN 0.512 nan 8.180 nan 0.000 0.637 192 G N -1.925 106.748 108.800 -0.212 0.000 2.548 192 G HA2 0.397 4.206 3.960 -0.252 0.000 0.301 192 G HA3 0.397 4.206 3.960 -0.252 0.000 0.301 192 G C 0.007 174.684 174.900 -0.372 0.000 1.349 192 G CA -0.065 44.624 45.100 -0.684 0.000 0.792 192 G HN -0.131 nan 8.290 nan 0.000 0.481 193 A N -0.852 121.819 122.820 -0.250 0.000 1.935 193 A HA 0.590 4.759 4.320 -0.252 0.000 0.214 193 A C 1.722 179.317 177.584 0.019 0.000 1.178 193 A CA 1.930 53.982 52.037 0.025 0.000 0.640 193 A CB -0.348 18.717 19.000 0.109 0.000 0.825 193 A HN 1.942 nan 8.150 nan 0.000 0.447 194 A N 1.439 124.252 122.820 -0.011 0.000 2.910 194 A HA 0.357 4.525 4.320 -0.252 0.000 0.316 194 A C 0.476 178.065 177.584 0.009 0.000 1.493 194 A CA -0.292 51.752 52.037 0.013 0.000 1.150 194 A CB -0.987 18.023 19.000 0.017 0.000 1.159 194 A HN 0.673 nan 8.150 nan 0.000 0.526 195 N N 0.984 119.701 118.700 0.029 0.000 2.383 195 N HA -0.073 4.515 4.740 -0.252 0.000 0.192 195 N C 0.187 175.721 175.510 0.040 0.000 1.141 195 N CA 0.318 53.392 53.050 0.040 0.000 0.851 195 N CB 0.134 38.662 38.487 0.068 0.000 0.976 195 N HN 0.596 nan 8.380 nan 0.000 0.465 196 N N -0.065 118.661 118.700 0.043 0.000 2.466 196 N HA 0.096 4.685 4.740 -0.252 0.000 0.272 196 N C -1.416 174.131 175.510 0.062 0.000 1.455 196 N CA -0.399 52.683 53.050 0.052 0.000 0.875 196 N CB 0.341 38.867 38.487 0.065 0.000 1.372 196 N HN -0.108 nan 8.380 nan 0.000 0.492 197 V N 1.197 121.146 119.914 0.058 0.000 2.531 197 V HA 0.430 4.399 4.120 -0.252 0.000 0.301 197 V C -0.881 175.271 176.094 0.097 0.000 1.034 197 V CA -0.997 61.358 62.300 0.091 0.000 0.865 197 V CB 1.620 33.497 31.823 0.089 0.000 0.995 197 V HN 0.224 nan 8.190 nan 0.000 0.424 198 F N 5.354 125.297 119.950 -0.012 0.000 2.502 198 F HA 0.526 4.905 4.527 -0.247 0.000 0.371 198 F C 0.745 176.609 175.800 0.108 0.000 1.083 198 F CA 0.572 58.534 58.000 -0.064 0.000 1.174 198 F CB 0.534 39.403 39.000 -0.219 0.000 1.096 198 F HN 0.724 nan 8.300 nan 0.000 0.545 199 T N 1.605 116.083 114.554 -0.126 0.000 2.778 199 T HA 0.258 4.457 4.350 -0.252 0.000 0.293 199 T C 0.103 174.874 174.700 0.120 0.000 1.144 199 T CA -0.817 61.377 62.100 0.158 0.000 1.010 199 T CB 1.378 70.299 68.868 0.089 0.000 1.325 199 T HN 0.495 nan 8.240 nan 0.000 0.515 200 N N -0.588 118.249 118.700 0.228 0.000 2.276 200 N HA 0.074 4.663 4.740 -0.252 0.000 0.212 200 N C 0.787 176.307 175.510 0.017 0.000 1.127 200 N CA -0.167 52.934 53.050 0.086 0.000 0.834 200 N CB -0.114 38.487 38.487 0.189 0.000 1.014 200 N HN 0.766 nan 8.380 nan 0.000 0.491 201 E N 0.015 120.194 120.200 -0.034 0.000 2.160 201 E HA -0.190 4.009 4.350 -0.252 0.000 0.195 201 E C 0.990 177.540 176.600 -0.083 0.000 0.991 201 E CA 0.854 57.229 56.400 -0.043 0.000 0.810 201 E CB -0.236 29.426 29.700 -0.064 0.000 0.742 201 E HN 0.447 nan 8.360 nan 0.000 0.466 202 F N 0.379 120.088 119.950 -0.401 0.000 2.120 202 F HA -0.306 4.070 4.527 -0.251 0.000 0.300 202 F C 1.621 177.170 175.800 -0.419 0.000 1.095 202 F CA 1.597 59.305 58.000 -0.487 0.000 1.249 202 F CB -0.245 38.254 39.000 -0.834 0.000 0.995 202 F HN 0.038 nan 8.300 nan 0.000 0.480 203 Y N 0.184 120.449 120.300 -0.058 0.000 2.220 203 Y HA -0.124 4.274 4.550 -0.253 0.000 0.291 203 Y C 2.347 178.176 175.900 -0.118 0.000 1.129 203 Y CA 1.381 59.404 58.100 -0.129 0.000 1.161 203 Y CB -1.081 37.334 38.460 -0.075 0.000 0.997 203 Y HN 0.034 nan 8.280 nan 0.000 0.522 204 L N -0.147 121.122 121.223 0.077 0.000 2.046 204 L HA -0.259 3.930 4.340 -0.252 0.000 0.208 204 L C 2.069 178.968 176.870 0.048 0.000 1.077 204 L CA 1.379 56.250 54.840 0.052 0.000 0.747 204 L CB -0.571 41.518 42.059 0.049 0.000 0.896 204 L HN 0.230 nan 8.230 nan 0.000 0.432 205 N N -0.191 118.532 118.700 0.039 0.000 2.120 205 N HA -0.166 4.423 4.740 -0.252 0.000 0.188 205 N C 1.732 177.437 175.510 0.325 0.000 1.024 205 N CA 0.939 54.086 53.050 0.161 0.000 0.852 205 N CB -0.444 38.148 38.487 0.175 0.000 1.003 205 N HN 0.067 nan 8.380 nan 0.000 0.424 206 L N 1.141 122.410 121.223 0.076 0.000 2.013 206 L HA -0.093 4.096 4.340 -0.252 0.000 0.212 206 L C 1.966 178.931 176.870 0.159 0.000 1.073 206 L CA 1.501 56.330 54.840 -0.018 0.000 0.753 206 L CB -0.869 40.935 42.059 -0.424 0.000 0.890 206 L HN 0.190 nan 8.230 nan 0.000 0.432 207 L N -1.576 119.685 121.223 0.064 0.000 2.240 207 L HA -0.100 4.089 4.340 -0.252 0.000 0.211 207 L C 1.560 178.473 176.870 0.073 0.000 1.106 207 L CA 1.159 56.025 54.840 0.045 0.000 0.793 207 L CB -0.301 41.767 42.059 0.014 0.000 0.927 207 L HN 0.412 nan 8.230 nan 0.000 0.446 208 N N -1.938 116.811 118.700 0.082 0.000 2.273 208 N HA 0.040 4.629 4.740 -0.252 0.000 0.192 208 N C 0.208 175.699 175.510 -0.032 0.000 1.132 208 N CA -0.251 52.816 53.050 0.028 0.000 0.887 208 N CB 0.718 39.220 38.487 0.024 0.000 1.048 208 N HN 0.102 nan 8.380 nan 0.000 0.490 209 E N 1.295 121.449 120.200 -0.077 0.000 2.349 209 E HA 0.042 4.241 4.350 -0.252 0.000 0.262 209 E C -0.857 175.441 176.600 -0.503 0.000 1.088 209 E CA 0.003 56.147 56.400 -0.426 0.000 0.899 209 E CB 0.895 30.036 29.700 -0.932 0.000 1.044 209 E HN 0.061 nan 8.360 nan 0.000 0.420 210 D N 1.480 121.587 120.400 -0.488 0.000 2.411 210 D HA 0.135 4.624 4.640 -0.252 0.000 0.225 210 D C -1.062 175.059 176.300 -0.299 0.000 1.156 210 D CA -0.324 53.517 54.000 -0.264 0.000 0.874 210 D CB 0.076 40.789 40.800 -0.145 0.000 1.034 210 D HN 0.152 nan 8.370 nan 0.000 0.502 211 W N 4.153 125.563 121.300 0.184 0.000 2.316 211 W HA 0.398 4.907 4.660 -0.252 0.000 0.321 211 W C 0.441 177.174 176.519 0.356 0.000 1.203 211 W CA -0.847 56.677 57.345 0.299 0.000 1.214 211 W CB 1.021 30.714 29.460 0.388 0.000 1.169 211 W HN -0.049 nan 8.180 nan 0.000 0.561 212 K N 3.472 124.164 120.400 0.486 0.000 2.345 212 K HA 0.363 4.532 4.320 -0.252 0.000 0.255 212 K C -1.285 175.230 176.600 -0.143 0.000 0.934 212 K CA -1.369 55.028 56.287 0.183 0.000 0.801 212 K CB 2.294 34.828 32.500 0.057 0.000 1.137 212 K HN 0.377 nan 8.250 nan 0.000 0.424 213 L N 3.313 124.148 121.223 -0.647 0.000 2.385 213 L HA 0.157 4.346 4.340 -0.252 0.000 0.281 213 L C -0.235 176.334 176.870 -0.502 0.000 1.106 213 L CA 0.858 55.048 54.840 -1.083 0.000 0.856 213 L CB -0.087 41.136 42.059 -1.393 0.000 1.186 213 L HN 0.529 nan 8.230 nan 0.000 0.453 214 E N 3.818 123.797 120.200 -0.368 0.000 2.393 214 E HA 0.458 4.657 4.350 -0.252 0.000 0.265 214 E C -1.157 175.338 176.600 -0.175 0.000 0.941 214 E CA -1.215 55.060 56.400 -0.209 0.000 0.801 214 E CB 1.992 31.616 29.700 -0.126 0.000 1.313 214 E HN 0.355 nan 8.360 nan 0.000 0.435 215 K N 1.450 121.775 120.400 -0.126 0.000 2.206 215 K HA 0.213 4.382 4.320 -0.252 0.000 0.264 215 K C -0.583 175.964 176.600 -0.089 0.000 0.967 215 K CA -0.552 55.671 56.287 -0.106 0.000 0.844 215 K CB 0.777 33.220 32.500 -0.096 0.000 1.099 215 K HN 0.440 nan 8.250 nan 0.000 0.441 216 N N 1.140 119.784 118.700 -0.093 0.000 2.448 216 N HA 0.086 4.675 4.740 -0.252 0.000 0.274 216 N C 0.080 175.537 175.510 -0.088 0.000 1.239 216 N CA -0.326 52.673 53.050 -0.085 0.000 0.982 216 N CB 0.472 38.903 38.487 -0.092 0.000 1.199 216 N HN 0.370 nan 8.380 nan 0.000 0.576 217 D N -0.968 119.387 120.400 -0.076 0.000 2.351 217 D HA -0.049 4.440 4.640 -0.252 0.000 0.216 217 D C 0.865 177.117 176.300 -0.080 0.000 0.968 217 D CA 0.965 54.925 54.000 -0.067 0.000 0.899 217 D CB -0.313 40.456 40.800 -0.052 0.000 0.907 217 D HN 0.696 nan 8.370 nan 0.000 0.514 218 A N 0.354 123.107 122.820 -0.111 0.000 2.307 218 A HA 0.002 4.171 4.320 -0.252 0.000 0.218 218 A C 0.899 178.404 177.584 -0.132 0.000 1.228 218 A CA -0.059 51.903 52.037 -0.126 0.000 0.857 218 A CB -0.543 18.355 19.000 -0.171 0.000 0.897 218 A HN 0.286 nan 8.150 nan 0.000 0.495 219 N N -0.692 117.938 118.700 -0.116 0.000 2.747 219 N HA -0.167 4.422 4.740 -0.252 0.000 0.249 219 N C -0.839 174.598 175.510 -0.122 0.000 1.107 219 N CA 0.727 53.716 53.050 -0.102 0.000 0.707 219 N CB -1.214 37.226 38.487 -0.078 0.000 1.054 219 N HN 0.768 nan 8.380 nan 0.000 0.555 220 N N 0.410 119.007 118.700 -0.171 0.000 2.370 220 N HA 0.264 4.853 4.740 -0.252 0.000 0.303 220 N C -1.136 174.307 175.510 -0.113 0.000 1.103 220 N CA -0.613 52.326 53.050 -0.185 0.000 0.848 220 N CB 1.185 39.416 38.487 -0.425 0.000 1.235 220 N HN 0.149 nan 8.380 nan 0.000 0.496 221 E N 1.345 121.516 120.200 -0.049 0.000 2.313 221 E HA 0.118 4.317 4.350 -0.252 0.000 0.276 221 E C -0.568 176.050 176.600 0.031 0.000 1.031 221 E CA -0.234 56.123 56.400 -0.072 0.000 0.857 221 E CB 0.906 30.531 29.700 -0.125 0.000 1.040 221 E HN 0.484 nan 8.360 nan 0.000 0.408 222 Q N 1.477 121.245 119.800 -0.055 0.000 2.501 222 Q HA 0.389 4.577 4.340 -0.252 0.000 0.288 222 Q C -1.435 174.466 176.000 -0.165 0.000 1.051 222 Q CA -1.054 54.761 55.803 0.019 0.000 0.788 222 Q CB 0.991 29.829 28.738 0.166 0.000 1.469 222 Q HN 0.412 nan 8.270 nan 0.000 0.416 223 W N 1.494 122.764 121.300 -0.049 0.000 2.322 223 W HA 0.389 4.898 4.660 -0.252 0.000 0.307 223 W C -0.660 175.988 176.519 0.216 0.000 1.220 223 W CA 0.262 57.597 57.345 -0.017 0.000 1.210 223 W CB 1.058 30.367 29.460 -0.251 0.000 1.223 223 W HN 0.452 nan 8.180 nan 0.000 0.511 224 D N 1.525 122.199 120.400 0.457 0.000 2.350 224 D HA 0.355 4.844 4.640 -0.252 0.000 0.245 224 D C -0.352 176.148 176.300 0.332 0.000 1.036 224 D CA -0.432 53.788 54.000 0.366 0.000 0.848 224 D CB 2.013 42.887 40.800 0.124 0.000 1.307 224 D HN 0.218 nan 8.370 nan 0.000 0.469 225 S N 0.737 116.488 115.700 0.084 0.000 2.621 225 S HA 0.324 4.643 4.470 -0.252 0.000 0.302 225 S C 0.843 175.282 174.600 -0.270 0.000 1.093 225 S CA -0.685 57.311 58.200 -0.341 0.000 1.017 225 S CB 1.884 64.550 63.200 -0.889 0.000 1.077 225 S HN 0.139 nan 8.310 nan 0.000 0.517 226 K N 1.549 121.772 120.400 -0.296 0.000 2.288 226 K HA 0.078 4.247 4.320 -0.252 0.000 0.201 226 K C 1.871 178.291 176.600 -0.300 0.000 1.048 226 K CA 0.833 56.982 56.287 -0.230 0.000 0.956 226 K CB -1.077 31.314 32.500 -0.183 0.000 0.746 226 K HN 0.541 nan 8.250 nan 0.000 0.461 227 S N 0.015 115.432 115.700 -0.472 0.000 2.469 227 S HA -0.003 4.316 4.470 -0.252 0.000 0.238 227 S C 1.358 175.543 174.600 -0.692 0.000 0.998 227 S CA 1.126 58.923 58.200 -0.672 0.000 0.957 227 S CB -0.136 62.371 63.200 -1.154 0.000 0.764 227 S HN 0.636 nan 8.310 nan 0.000 0.514 228 G N -0.375 108.138 108.800 -0.478 0.000 2.179 228 G HA2 -0.203 3.606 3.960 -0.252 0.000 0.220 228 G HA3 -0.203 3.606 3.960 -0.252 0.000 0.220 228 G C -0.108 174.780 174.900 -0.021 0.000 0.990 228 G CA -0.202 44.766 45.100 -0.220 0.000 0.646 228 G HN 0.390 nan 8.290 nan 0.000 0.517 229 Y N 0.136 120.452 120.300 0.026 0.000 2.334 229 Y HA 0.802 5.201 4.550 -0.251 0.000 0.325 229 Y C 0.739 176.787 175.900 0.247 0.000 1.308 229 Y CA -0.942 57.232 58.100 0.123 0.000 1.389 229 Y CB 0.720 39.314 38.460 0.225 0.000 1.328 229 Y HN 0.450 nan 8.280 nan 0.000 0.532 230 M N 0.639 120.460 119.600 0.368 0.000 2.575 230 M HA 0.774 5.103 4.480 -0.252 0.000 0.284 230 M C -1.648 174.636 176.300 -0.027 0.000 1.253 230 M CA -0.850 54.584 55.300 0.223 0.000 0.861 230 M CB 2.449 35.047 32.600 -0.004 0.000 1.733 230 M HN 0.288 nan 8.290 nan 0.000 0.462 231 M N 2.518 122.076 119.600 -0.070 0.000 2.393 231 M HA 0.565 4.893 4.480 -0.252 0.000 0.299 231 M C -1.316 175.018 176.300 0.057 0.000 1.103 231 M CA -0.478 54.765 55.300 -0.096 0.000 0.910 231 M CB 2.164 34.496 32.600 -0.446 0.000 1.659 231 M HN 0.903 nan 8.290 nan 0.000 0.445 232 L N 3.498 124.783 121.223 0.104 0.000 2.452 232 L HA 0.180 4.369 4.340 -0.252 0.000 0.267 232 L C -1.265 175.700 176.870 0.157 0.000 1.188 232 L CA -1.426 53.430 54.840 0.027 0.000 0.821 232 L CB 0.065 42.091 42.059 -0.055 0.000 1.102 232 L HN 0.436 nan 8.230 nan 0.000 0.470 233 P HA -0.193 nan 4.420 nan 0.000 0.216 233 P C 1.495 178.914 177.300 0.199 0.000 1.153 233 P CA 1.685 64.947 63.100 0.271 0.000 0.858 233 P CB -0.086 31.739 31.700 0.209 0.000 0.789 234 T N -3.746 110.892 114.554 0.139 0.000 2.867 234 T HA -0.136 4.063 4.350 -0.252 0.000 0.268 234 T C 1.455 176.231 174.700 0.127 0.000 1.057 234 T CA 1.299 63.489 62.100 0.151 0.000 1.136 234 T CB -1.015 67.948 68.868 0.157 0.000 0.874 234 T HN 0.044 nan 8.240 nan 0.000 0.466 235 D N 0.355 120.838 120.400 0.138 0.000 2.117 235 D HA -0.067 4.422 4.640 -0.252 0.000 0.198 235 D C 1.707 178.001 176.300 -0.009 0.000 0.982 235 D CA 1.103 55.194 54.000 0.151 0.000 0.828 235 D CB -0.503 40.461 40.800 0.273 0.000 0.967 235 D HN 0.494 nan 8.370 nan 0.000 0.464 236 Y N 1.791 121.964 120.300 -0.211 0.000 2.352 236 Y HA -0.206 4.193 4.550 -0.252 0.000 0.292 236 Y C 2.404 178.138 175.900 -0.276 0.000 1.136 236 Y CA 1.512 59.337 58.100 -0.458 0.000 1.227 236 Y CB -0.120 37.837 38.460 -0.838 0.000 0.991 236 Y HN -0.055 nan 8.280 nan 0.000 0.545 237 S N -0.283 115.428 115.700 0.018 0.000 2.469 237 S HA -0.179 4.140 4.470 -0.252 0.000 0.238 237 S C 1.779 176.395 174.600 0.026 0.000 0.998 237 S CA 1.231 59.464 58.200 0.055 0.000 0.957 237 S CB -0.923 62.379 63.200 0.171 0.000 0.764 237 S HN 0.573 nan 8.310 nan 0.000 0.514 238 L N 1.091 122.276 121.223 -0.062 0.000 2.275 238 L HA 0.103 4.292 4.340 -0.252 0.000 0.215 238 L C 2.254 179.093 176.870 -0.051 0.000 1.119 238 L CA 1.183 55.999 54.840 -0.039 0.000 0.790 238 L CB -0.602 41.395 42.059 -0.104 0.000 0.919 238 L HN 0.569 nan 8.230 nan 0.000 0.443 239 I N -4.726 115.696 120.570 -0.247 0.000 3.956 239 I HA 0.019 4.038 4.170 -0.252 0.000 0.333 239 I C 1.737 177.726 176.117 -0.214 0.000 1.302 239 I CA 0.208 61.355 61.300 -0.255 0.000 1.122 239 I CB 0.022 37.782 38.000 -0.399 0.000 1.013 239 I HN 0.193 nan 8.210 nan 0.000 0.405 240 Q N 1.238 120.939 119.800 -0.166 0.000 2.250 240 Q HA 0.067 4.256 4.340 -0.252 0.000 0.200 240 Q C 0.560 176.557 176.000 -0.005 0.000 0.941 240 Q CA 0.503 56.264 55.803 -0.069 0.000 0.872 240 Q CB 0.314 29.048 28.738 -0.006 0.000 0.965 240 Q HN 0.513 nan 8.270 nan 0.000 0.480 241 D N 0.881 121.303 120.400 0.035 0.000 2.308 241 D HA 0.032 4.521 4.640 -0.252 0.000 0.251 241 D C -1.788 174.500 176.300 -0.020 0.000 1.127 241 D CA -1.970 52.032 54.000 0.003 0.000 0.876 241 D CB 1.699 42.481 40.800 -0.029 0.000 1.176 241 D HN -0.065 nan 8.370 nan 0.000 0.446 242 P HA -0.060 nan 4.420 nan 0.000 0.222 242 P C 0.919 178.188 177.300 -0.052 0.000 1.153 242 P CA 0.895 63.969 63.100 -0.043 0.000 0.798 242 P CB 0.623 32.297 31.700 -0.043 0.000 0.796 243 K N -1.214 119.124 120.400 -0.102 0.000 2.031 243 K HA -0.107 4.062 4.320 -0.252 0.000 0.205 243 K C 2.365 178.961 176.600 -0.007 0.000 1.049 243 K CA 1.167 57.394 56.287 -0.100 0.000 0.939 243 K CB -0.565 31.824 32.500 -0.185 0.000 0.717 243 K HN 0.011 nan 8.250 nan 0.000 0.438 244 Y N 1.078 121.355 120.300 -0.039 0.000 2.097 244 Y HA -0.215 4.184 4.550 -0.252 0.000 0.282 244 Y C 2.195 178.053 175.900 -0.070 0.000 1.152 244 Y CA 0.611 58.684 58.100 -0.044 0.000 1.136 244 Y CB -0.932 37.515 38.460 -0.022 0.000 0.975 244 Y HN 0.007 nan 8.280 nan 0.000 0.498 245 L N -0.260 121.021 121.223 0.097 0.000 2.043 245 L HA -0.244 3.944 4.340 -0.252 0.000 0.212 245 L C 2.239 179.086 176.870 -0.038 0.000 1.075 245 L CA 2.146 56.986 54.840 -0.000 0.000 0.752 245 L CB -0.981 41.061 42.059 -0.028 0.000 0.891 245 L HN 0.067 nan 8.230 nan 0.000 0.432 246 S N -0.437 115.237 115.700 -0.043 0.000 2.399 246 S HA -0.103 4.216 4.470 -0.252 0.000 0.231 246 S C 1.912 176.428 174.600 -0.140 0.000 1.022 246 S CA 1.708 59.862 58.200 -0.077 0.000 0.983 246 S CB -0.478 62.682 63.200 -0.066 0.000 0.803 246 S HN 0.531 nan 8.310 nan 0.000 0.480 247 I N 0.933 121.412 120.570 -0.152 0.000 2.286 247 I HA -0.084 3.935 4.170 -0.252 0.000 0.245 247 I C 2.168 178.011 176.117 -0.456 0.000 1.104 247 I CA 0.591 61.684 61.300 -0.344 0.000 1.397 247 I CB -0.544 37.297 38.000 -0.266 0.000 1.072 247 I HN 0.099 nan 8.210 nan 0.000 0.417 248 V N 1.277 121.063 119.914 -0.213 0.000 2.324 248 V HA -0.338 3.630 4.120 -0.252 0.000 0.250 248 V C 2.454 178.450 176.094 -0.162 0.000 1.060 248 V CA 2.023 64.249 62.300 -0.124 0.000 1.042 248 V CB -0.706 31.137 31.823 0.033 0.000 0.650 248 V HN 0.407 nan 8.190 nan 0.000 0.450 249 K N -0.395 119.921 120.400 -0.139 0.000 2.148 249 K HA -0.191 3.978 4.320 -0.252 0.000 0.204 249 K C 2.211 178.729 176.600 -0.136 0.000 1.050 249 K CA 1.442 57.667 56.287 -0.104 0.000 0.942 249 K CB -0.128 32.325 32.500 -0.078 0.000 0.724 249 K HN 0.626 nan 8.250 nan 0.000 0.446 250 E N 0.046 120.106 120.200 -0.233 0.000 2.107 250 E HA -0.178 4.020 4.350 -0.252 0.000 0.191 250 E C 1.276 177.788 176.600 -0.147 0.000 0.982 250 E CA 0.988 57.261 56.400 -0.212 0.000 0.809 250 E CB 0.058 29.585 29.700 -0.288 0.000 0.756 250 E HN 0.288 nan 8.360 nan 0.000 0.459 251 Y N 0.104 120.235 120.300 -0.282 0.000 2.457 251 Y HA 0.137 4.537 4.550 -0.251 0.000 0.292 251 Y C 2.254 177.982 175.900 -0.286 0.000 1.125 251 Y CA 0.549 58.409 58.100 -0.400 0.000 1.254 251 Y CB -0.695 37.116 38.460 -1.082 0.000 1.012 251 Y HN 0.171 nan 8.280 nan 0.000 0.555 252 A N 0.004 122.790 122.820 -0.057 0.000 2.066 252 A HA -0.114 4.055 4.320 -0.252 0.000 0.218 252 A C 1.773 179.376 177.584 0.031 0.000 1.157 252 A CA 1.409 53.467 52.037 0.036 0.000 0.670 252 A CB -0.353 18.675 19.000 0.047 0.000 0.804 252 A HN 0.360 nan 8.150 nan 0.000 0.453 253 N N -0.364 118.344 118.700 0.015 0.000 2.236 253 N HA 0.044 4.633 4.740 -0.252 0.000 0.196 253 N C -0.781 174.750 175.510 0.034 0.000 1.114 253 N CA 0.336 53.397 53.050 0.017 0.000 0.859 253 N CB 0.697 39.183 38.487 -0.002 0.000 0.982 253 N HN 0.365 nan 8.380 nan 0.000 0.493 254 D N 0.381 120.822 120.400 0.069 0.000 2.337 254 D HA 0.139 4.628 4.640 -0.252 0.000 0.238 254 D C 0.675 177.052 176.300 0.128 0.000 1.331 254 D CA -0.165 53.886 54.000 0.086 0.000 0.967 254 D CB 0.717 41.575 40.800 0.097 0.000 1.382 254 D HN -0.136 nan 8.370 nan 0.000 0.549 255 Q N 1.014 120.854 119.800 0.066 0.000 2.077 255 Q HA -0.196 3.993 4.340 -0.252 0.000 0.206 255 Q C 0.921 176.907 176.000 -0.022 0.000 0.989 255 Q CA 1.928 57.750 55.803 0.031 0.000 0.853 255 Q CB 0.161 28.819 28.738 -0.134 0.000 0.907 255 Q HN 0.463 nan 8.270 nan 0.000 0.418 256 D N 0.370 120.738 120.400 -0.054 0.000 2.117 256 D HA -0.186 4.303 4.640 -0.252 0.000 0.198 256 D C 1.793 178.151 176.300 0.096 0.000 0.982 256 D CA 1.215 55.195 54.000 -0.033 0.000 0.828 256 D CB 0.049 40.834 40.800 -0.024 0.000 0.967 256 D HN -0.073 nan 8.370 nan 0.000 0.464 257 K N -0.281 120.197 120.400 0.131 0.000 2.044 257 K HA -0.171 3.998 4.320 -0.252 0.000 0.210 257 K C 1.966 178.693 176.600 0.213 0.000 1.049 257 K CA 1.272 57.672 56.287 0.187 0.000 0.927 257 K CB -1.071 31.565 32.500 0.228 0.000 0.713 257 K HN 0.240 nan 8.250 nan 0.000 0.443 258 F N 0.247 120.209 119.950 0.020 0.000 2.126 258 F HA -0.153 4.225 4.527 -0.248 0.000 0.299 258 F C 1.697 177.545 175.800 0.081 0.000 1.096 258 F CA 1.368 59.181 58.000 -0.312 0.000 1.255 258 F CB -0.684 38.163 39.000 -0.256 0.000 0.997 258 F HN 0.021 nan 8.300 nan 0.000 0.479 259 F N 1.202 120.989 119.950 -0.271 0.000 2.102 259 F HA -0.147 4.229 4.527 -0.253 0.000 0.298 259 F C 2.425 178.118 175.800 -0.177 0.000 1.105 259 F CA 1.654 59.470 58.000 -0.307 0.000 1.239 259 F CB -1.089 37.840 39.000 -0.118 0.000 0.991 259 F HN -0.029 nan 8.300 nan 0.000 0.474 260 K N -0.194 120.270 120.400 0.106 0.000 2.026 260 K HA -0.180 3.988 4.320 -0.252 0.000 0.208 260 K C 1.768 178.380 176.600 0.019 0.000 1.048 260 K CA 1.708 58.027 56.287 0.054 0.000 0.929 260 K CB -0.362 32.180 32.500 0.070 0.000 0.713 260 K HN 0.095 nan 8.250 nan 0.000 0.439 261 D N 0.286 120.708 120.400 0.036 0.000 2.117 261 D HA -0.160 4.329 4.640 -0.252 0.000 0.197 261 D C 1.594 177.903 176.300 0.016 0.000 0.987 261 D CA 0.857 54.891 54.000 0.058 0.000 0.829 261 D CB -0.197 40.696 40.800 0.154 0.000 0.961 261 D HN 0.087 nan 8.370 nan 0.000 0.460 262 F N 0.947 120.760 119.950 -0.229 0.000 2.146 262 F HA -0.164 4.212 4.527 -0.252 0.000 0.298 262 F C 2.469 178.193 175.800 -0.126 0.000 1.096 262 F CA 1.373 59.239 58.000 -0.223 0.000 1.275 262 F CB -0.388 38.334 39.000 -0.464 0.000 1.008 262 F HN -0.155 nan 8.300 nan 0.000 0.480 263 S N 0.204 115.797 115.700 -0.177 0.000 2.353 263 S HA -0.256 4.063 4.470 -0.252 0.000 0.222 263 S C 2.138 176.637 174.600 -0.169 0.000 1.035 263 S CA 1.881 59.966 58.200 -0.193 0.000 1.025 263 S CB -0.367 62.782 63.200 -0.085 0.000 0.902 263 S HN 0.491 nan 8.310 nan 0.000 0.440 264 K N 0.656 120.992 120.400 -0.107 0.000 2.032 264 K HA -0.060 4.109 4.320 -0.252 0.000 0.209 264 K C 2.356 178.900 176.600 -0.093 0.000 1.048 264 K CA 1.391 57.631 56.287 -0.078 0.000 0.927 264 K CB -0.385 32.094 32.500 -0.034 0.000 0.712 264 K HN 0.444 nan 8.250 nan 0.000 0.441 265 A N 0.400 123.152 122.820 -0.113 0.000 1.968 265 A HA -0.115 4.054 4.320 -0.252 0.000 0.217 265 A C 1.924 179.455 177.584 -0.088 0.000 1.169 265 A CA 0.870 52.860 52.037 -0.077 0.000 0.638 265 A CB -0.479 18.495 19.000 -0.042 0.000 0.812 265 A HN 0.294 nan 8.150 nan 0.000 0.446 266 F N 0.771 120.433 119.950 -0.479 0.000 2.206 266 F HA -0.038 4.337 4.527 -0.254 0.000 0.298 266 F C 2.152 177.835 175.800 -0.195 0.000 1.090 266 F CA 1.567 59.300 58.000 -0.445 0.000 1.323 266 F CB -0.272 38.203 39.000 -0.874 0.000 1.028 266 F HN 0.463 nan 8.300 nan 0.000 0.492 267 E N 0.354 120.464 120.200 -0.149 0.000 2.047 267 E HA -0.283 3.916 4.350 -0.252 0.000 0.191 267 E C 2.361 178.868 176.600 -0.155 0.000 0.987 267 E CA 1.429 57.735 56.400 -0.157 0.000 0.799 267 E CB -0.274 29.360 29.700 -0.110 0.000 0.752 267 E HN 0.395 nan 8.360 nan 0.000 0.449 268 K N 0.383 120.713 120.400 -0.115 0.000 2.044 268 K HA -0.221 3.948 4.320 -0.252 0.000 0.210 268 K C 2.313 178.849 176.600 -0.106 0.000 1.049 268 K CA 1.534 57.764 56.287 -0.095 0.000 0.927 268 K CB -0.297 32.175 32.500 -0.047 0.000 0.713 268 K HN 0.200 nan 8.250 nan 0.000 0.443 269 L N 1.369 122.548 121.223 -0.072 0.000 2.042 269 L HA -0.137 4.051 4.340 -0.252 0.000 0.210 269 L C 1.923 178.729 176.870 -0.106 0.000 1.076 269 L CA 1.616 56.444 54.840 -0.020 0.000 0.749 269 L CB -0.253 41.858 42.059 0.088 0.000 0.893 269 L HN 0.265 nan 8.230 nan 0.000 0.432 270 L N -1.093 120.007 121.223 -0.205 0.000 2.291 270 L HA -0.086 4.103 4.340 -0.252 0.000 0.214 270 L C 1.899 178.692 176.870 -0.129 0.000 1.120 270 L CA 0.850 55.583 54.840 -0.178 0.000 0.799 270 L CB -0.342 41.577 42.059 -0.233 0.000 0.925 270 L HN 0.372 nan 8.230 nan 0.000 0.446 271 E N -1.050 119.063 120.200 -0.144 0.000 2.481 271 E HA 0.055 4.254 4.350 -0.252 0.000 0.198 271 E C 0.019 176.484 176.600 -0.225 0.000 1.027 271 E CA -0.388 55.961 56.400 -0.085 0.000 0.900 271 E CB 0.387 30.088 29.700 0.001 0.000 0.993 271 E HN 0.314 nan 8.360 nan 0.000 0.482 272 N N 0.804 119.241 118.700 -0.437 0.000 2.412 272 N HA -0.029 4.560 4.740 -0.252 0.000 0.254 272 N C 0.968 175.814 175.510 -1.106 0.000 1.232 272 N CA 1.416 53.883 53.050 -0.971 0.000 0.880 272 N CB 1.038 38.649 38.487 -1.459 0.000 1.076 272 N HN 0.342 nan 8.380 nan 0.000 0.458 273 G N 1.485 109.730 108.800 -0.924 0.000 2.179 273 G HA2 -0.265 3.544 3.960 -0.252 0.000 0.260 273 G HA3 -0.265 3.544 3.960 -0.252 0.000 0.260 273 G C 0.120 174.932 174.900 -0.146 0.000 0.977 273 G CA -0.049 44.884 45.100 -0.279 0.000 0.641 273 G HN 0.554 nan 8.290 nan 0.000 0.533 274 I N 1.685 122.114 120.570 -0.236 0.000 2.359 274 I HA 0.390 4.409 4.170 -0.252 0.000 0.294 274 I C 0.149 176.046 176.117 -0.366 0.000 0.987 274 I CA -0.556 60.554 61.300 -0.316 0.000 1.225 274 I CB 1.854 39.598 38.000 -0.427 0.000 1.366 274 I HN -0.036 nan 8.210 nan 0.000 0.466 275 T N 6.435 120.768 114.554 -0.367 0.000 2.744 275 T HA 0.435 4.634 4.350 -0.252 0.000 0.291 275 T C -0.491 174.002 174.700 -0.346 0.000 0.957 275 T CA -0.164 61.787 62.100 -0.248 0.000 1.002 275 T CB 0.135 68.915 68.868 -0.147 0.000 0.919 275 T HN 0.112 nan 8.240 nan 0.000 0.468 276 F N 4.503 124.418 119.950 -0.057 0.000 2.385 276 F HA 0.383 4.762 4.527 -0.246 0.000 0.360 276 F C -1.689 174.080 175.800 -0.052 0.000 1.122 276 F CA -2.492 55.469 58.000 -0.066 0.000 1.090 276 F CB 0.512 39.448 39.000 -0.107 0.000 1.150 276 F HN 0.361 nan 8.300 nan 0.000 0.472 277 P HA -0.003 nan 4.420 nan 0.000 0.268 277 P C 0.526 177.858 177.300 0.053 0.000 1.208 277 P CA -0.272 62.862 63.100 0.056 0.000 0.777 277 P CB 0.745 32.472 31.700 0.045 0.000 0.875 278 K N 2.012 122.429 120.400 0.028 0.000 2.152 278 K HA -0.185 3.984 4.320 -0.252 0.000 0.206 278 K C 0.942 177.544 176.600 0.004 0.000 1.048 278 K CA 2.019 58.313 56.287 0.012 0.000 0.933 278 K CB -0.573 31.930 32.500 0.004 0.000 0.721 278 K HN 0.455 nan 8.250 nan 0.000 0.447 279 D N 0.282 120.689 120.400 0.012 0.000 2.325 279 D HA 0.089 4.578 4.640 -0.252 0.000 0.225 279 D C 0.050 176.358 176.300 0.013 0.000 1.096 279 D CA -0.084 53.922 54.000 0.009 0.000 0.844 279 D CB 0.064 40.873 40.800 0.015 0.000 0.925 279 D HN 0.340 nan 8.370 nan 0.000 0.513 280 A N 2.047 124.879 122.820 0.019 0.000 2.448 280 A HA 0.378 4.547 4.320 -0.252 0.000 0.239 280 A C -1.914 175.643 177.584 -0.045 0.000 1.080 280 A CA -0.864 51.183 52.037 0.017 0.000 0.779 280 A CB -0.280 18.764 19.000 0.073 0.000 1.026 280 A HN 0.139 nan 8.150 nan 0.000 0.499 281 P HA 0.169 nan 4.420 nan 0.000 0.272 281 P C -0.055 177.087 177.300 -0.263 0.000 1.223 281 P CA -0.204 62.828 63.100 -0.113 0.000 0.784 281 P CB 0.369 32.029 31.700 -0.066 0.000 0.923 282 S N 2.761 118.324 115.700 -0.228 0.000 2.572 282 S HA 0.109 4.427 4.470 -0.252 0.000 0.267 282 S C -1.991 172.320 174.600 -0.482 0.000 1.361 282 S CA -0.408 57.619 58.200 -0.289 0.000 1.009 282 S CB -1.122 61.968 63.200 -0.183 0.000 0.888 282 S HN 0.443 nan 8.310 nan 0.000 0.553 283 P HA 0.151 nan 4.420 nan 0.000 0.266 283 P C -0.759 176.302 177.300 -0.398 0.000 1.195 283 P CA 0.040 62.831 63.100 -0.516 0.000 0.768 283 P CB 0.200 31.692 31.700 -0.347 0.000 0.838 284 F N 2.006 121.855 119.950 -0.169 0.000 2.384 284 F HA 0.314 4.647 4.527 -0.324 0.000 0.338 284 F C 0.859 176.423 175.800 -0.393 0.000 1.103 284 F CA -0.438 57.404 58.000 -0.263 0.000 1.157 284 F CB 0.213 38.983 39.000 -0.384 0.000 1.167 284 F HN 0.071 nan 8.300 nan 0.000 0.529 285 I N 4.488 124.969 120.570 -0.148 0.000 2.359 285 I HA 0.203 4.222 4.170 -0.252 0.000 0.284 285 I C -0.716 175.294 176.117 -0.177 0.000 1.018 285 I CA -0.529 60.673 61.300 -0.164 0.000 1.173 285 I CB 0.375 38.330 38.000 -0.076 0.000 1.326 285 I HN 0.297 nan 8.210 nan 0.000 0.462 286 F N 5.570 125.548 119.950 0.048 0.000 2.429 286 F HA 0.260 4.651 4.527 -0.228 0.000 0.348 286 F C 1.198 176.823 175.800 -0.291 0.000 1.109 286 F CA -0.405 57.463 58.000 -0.221 0.000 1.232 286 F CB 0.559 39.123 39.000 -0.727 0.000 1.157 286 F HN 0.273 nan 8.300 nan 0.000 0.564 287 K N 1.070 121.430 120.400 -0.067 0.000 2.154 287 K HA 0.308 4.477 4.320 -0.252 0.000 0.264 287 K C 0.175 176.686 176.600 -0.149 0.000 1.008 287 K CA -0.502 55.748 56.287 -0.063 0.000 0.937 287 K CB 0.568 33.078 32.500 0.018 0.000 1.002 287 K HN 0.742 nan 8.250 nan 0.000 0.469 288 T N -1.504 113.060 114.554 0.017 0.000 2.788 288 T HA 0.200 4.399 4.350 -0.252 0.000 0.287 288 T C 1.784 176.580 174.700 0.160 0.000 1.007 288 T CA -0.729 61.471 62.100 0.166 0.000 1.005 288 T CB 0.474 69.435 68.868 0.156 0.000 1.012 288 T HN 0.460 nan 8.240 nan 0.000 0.530 289 L N 0.059 121.403 121.223 0.201 0.000 2.012 289 L HA -0.119 4.070 4.340 -0.252 0.000 0.210 289 L C 3.052 179.976 176.870 0.091 0.000 1.073 289 L CA 2.124 57.042 54.840 0.130 0.000 0.748 289 L CB -0.726 41.399 42.059 0.109 0.000 0.891 289 L HN 0.925 nan 8.230 nan 0.000 0.431 290 E N 0.695 120.948 120.200 0.090 0.000 2.070 290 E HA -0.282 3.917 4.350 -0.252 0.000 0.197 290 E C 1.916 178.553 176.600 0.061 0.000 1.004 290 E CA 1.842 58.285 56.400 0.071 0.000 0.805 290 E CB 0.004 29.747 29.700 0.072 0.000 0.744 290 E HN 0.515 nan 8.360 nan 0.000 0.451 291 E N -0.264 119.974 120.200 0.064 0.000 2.347 291 E HA -0.158 4.041 4.350 -0.252 0.000 0.196 291 E C 1.891 178.519 176.600 0.046 0.000 1.008 291 E CA 0.690 57.120 56.400 0.050 0.000 0.852 291 E CB 0.069 29.796 29.700 0.045 0.000 0.783 291 E HN 0.394 nan 8.360 nan 0.000 0.505 292 Q N -0.579 119.253 119.800 0.052 0.000 2.360 292 Q HA 0.095 4.283 4.340 -0.252 0.000 0.202 292 Q C 0.845 176.872 176.000 0.045 0.000 0.915 292 Q CA 0.326 56.158 55.803 0.049 0.000 0.943 292 Q CB 0.886 29.656 28.738 0.054 0.000 1.064 292 Q HN 0.347 nan 8.270 nan 0.000 0.511 293 G N 1.096 109.923 108.800 0.045 0.000 2.198 293 G HA2 -0.268 3.541 3.960 -0.252 0.000 0.260 293 G HA3 -0.268 3.541 3.960 -0.252 0.000 0.260 293 G C 0.002 174.927 174.900 0.041 0.000 1.025 293 G CA 0.203 45.328 45.100 0.040 0.000 0.769 293 G HN 0.224 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.252 121.223 0.048 0.000 2.949 294 L HA 0.000 4.189 4.340 -0.252 0.000 0.249 294 L CA 0.000 54.868 54.840 0.047 0.000 0.813 294 L CB 0.000 42.091 42.059 0.053 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502