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 1bek_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNAIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG 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 0.000 176.650 176.870 -0.367 0.000 1.165 4 L CA 0.000 54.699 54.840 -0.235 0.000 0.813 4 L CB 0.000 41.907 42.059 -0.254 0.000 0.961 5 V N 1.706 121.367 119.914 -0.422 0.000 2.680 5 V HA 0.584 4.705 4.120 0.002 0.000 0.309 5 V C -0.980 174.754 176.094 -0.600 0.000 1.052 5 V CA -0.726 61.324 62.300 -0.416 0.000 0.908 5 V CB 2.078 33.775 31.823 -0.209 0.000 1.001 5 V HN 0.564 nan 8.190 nan 0.000 0.431 6 H N 2.688 121.529 119.070 -0.381 0.000 2.887 6 H HA 0.494 5.051 4.556 0.002 0.000 0.300 6 H C -0.695 174.264 175.328 -0.616 0.000 1.038 6 H CA -0.397 55.167 56.048 -0.805 0.000 1.352 6 H CB 1.803 30.775 29.762 -1.317 0.000 1.473 6 H HN 0.397 nan 8.280 nan 0.000 0.503 7 V N 2.073 121.873 119.914 -0.190 0.000 2.509 7 V HA 0.429 4.550 4.120 0.002 0.000 0.284 7 V C 0.879 177.031 176.094 0.096 0.000 1.047 7 V CA -0.918 61.330 62.300 -0.086 0.000 0.952 7 V CB 1.370 33.176 31.823 -0.029 0.000 0.988 7 V HN 0.848 nan 8.190 nan 0.000 0.469 8 A N 3.530 126.322 122.820 -0.046 0.000 2.409 8 A HA 0.553 4.874 4.320 0.002 0.000 0.262 8 A C 0.363 178.005 177.584 0.096 0.000 1.113 8 A CA 0.021 52.080 52.037 0.036 0.000 0.790 8 A CB 0.499 19.392 19.000 -0.179 0.000 1.046 8 A HN 0.846 nan 8.150 nan 0.000 0.496 9 S N 2.684 118.451 115.700 0.111 0.000 2.707 9 S HA 0.436 4.907 4.470 0.002 0.000 0.312 9 S C -0.391 174.281 174.600 0.120 0.000 1.116 9 S CA -0.593 57.671 58.200 0.106 0.000 1.078 9 S CB 0.400 63.662 63.200 0.105 0.000 0.997 9 S HN 0.757 nan 8.310 nan 0.000 0.477 10 V N 4.949 124.945 119.914 0.136 0.000 2.644 10 V HA -0.006 4.115 4.120 0.002 0.000 0.305 10 V C 0.675 176.893 176.094 0.206 0.000 1.053 10 V CA 0.254 62.670 62.300 0.193 0.000 1.186 10 V CB -0.259 31.680 31.823 0.193 0.000 0.895 10 V HN 0.842 nan 8.190 nan 0.000 0.490 11 E N 2.776 123.157 120.200 0.302 0.000 2.585 11 E HA 0.002 4.353 4.350 0.002 0.000 0.252 11 E C 0.286 176.968 176.600 0.136 0.000 0.981 11 E CA 0.254 56.814 56.400 0.267 0.000 0.943 11 E CB 0.218 30.192 29.700 0.457 0.000 0.923 11 E HN 0.486 nan 8.360 nan 0.000 0.486 12 K N 2.757 123.210 120.400 0.090 0.000 2.405 12 K HA 0.066 4.387 4.320 0.002 0.000 0.273 12 K C 1.162 177.741 176.600 -0.035 0.000 1.116 12 K CA 1.009 57.318 56.287 0.036 0.000 1.155 12 K CB -0.714 31.807 32.500 0.035 0.000 0.858 12 K HN 0.904 nan 8.250 nan 0.000 0.477 13 G N 3.182 111.967 108.800 -0.024 0.000 2.184 13 G HA2 -0.240 3.722 3.960 0.002 0.000 0.264 13 G HA3 -0.240 3.722 3.960 0.002 0.000 0.264 13 G C 0.099 174.919 174.900 -0.133 0.000 0.975 13 G CA 0.390 45.450 45.100 -0.067 0.000 0.642 13 G HN 0.635 nan 8.290 nan 0.000 0.536 14 R N 0.672 121.078 120.500 -0.158 0.000 2.459 14 R HA 0.734 5.075 4.340 0.002 0.000 0.281 14 R C 0.708 177.018 176.300 0.018 0.000 1.050 14 R CA 0.345 56.280 56.100 -0.275 0.000 1.055 14 R CB 1.309 31.291 30.300 -0.531 0.000 1.045 14 R HN 0.693 nan 8.270 nan 0.000 0.495 15 S N 0.199 115.895 115.700 -0.008 0.000 2.841 15 S HA 0.208 4.680 4.470 0.002 0.000 0.318 15 S C 0.811 175.528 174.600 0.195 0.000 1.127 15 S CA -0.737 57.571 58.200 0.181 0.000 0.883 15 S CB 0.505 63.771 63.200 0.110 0.000 1.271 15 S HN 0.611 nan 8.310 nan 0.000 0.567 16 Y N 1.545 121.788 120.300 -0.095 0.000 2.053 16 Y HA -0.133 4.418 4.550 0.002 0.000 0.277 16 Y C 2.923 178.765 175.900 -0.097 0.000 1.159 16 Y CA 3.261 61.080 58.100 -0.468 0.000 1.125 16 Y CB -1.306 36.841 38.460 -0.521 0.000 0.969 16 Y HN 0.898 nan 8.280 nan 0.000 0.492 17 E N 0.250 120.305 120.200 -0.241 0.000 2.171 17 E HA -0.280 4.072 4.350 0.002 0.000 0.197 17 E C 1.582 178.044 176.600 -0.231 0.000 0.997 17 E CA 1.908 58.144 56.400 -0.273 0.000 0.810 17 E CB -1.302 28.340 29.700 -0.098 0.000 0.738 17 E HN 0.798 nan 8.360 nan 0.000 0.467 18 D N -1.039 119.230 120.400 -0.219 0.000 2.144 18 D HA 0.004 4.645 4.640 0.002 0.000 0.200 18 D C 1.608 177.774 176.300 -0.224 0.000 0.978 18 D CA 1.163 55.003 54.000 -0.267 0.000 0.833 18 D CB -0.219 40.218 40.800 -0.606 0.000 0.961 18 D HN 0.484 nan 8.370 nan 0.000 0.470 19 F N 0.631 120.577 119.950 -0.008 0.000 2.113 19 F HA -0.092 4.437 4.527 0.002 0.000 0.297 19 F C 2.510 178.018 175.800 -0.487 0.000 1.103 19 F CA 0.737 58.698 58.000 -0.065 0.000 1.248 19 F CB -0.642 38.541 39.000 0.304 0.000 0.999 19 F HN -0.152 nan 8.300 nan 0.000 0.475 20 Q N 1.036 120.618 119.800 -0.364 0.000 2.197 20 Q HA -0.218 4.124 4.340 0.002 0.000 0.207 20 Q C 1.887 177.692 176.000 -0.324 0.000 0.984 20 Q CA 1.825 57.340 55.803 -0.481 0.000 0.869 20 Q CB -0.276 28.166 28.738 -0.494 0.000 0.906 20 Q HN 0.299 nan 8.270 nan 0.000 0.426 21 K N -1.081 119.163 120.400 -0.260 0.000 2.103 21 K HA -0.049 4.272 4.320 0.002 0.000 0.204 21 K C 1.988 178.317 176.600 -0.452 0.000 1.052 21 K CA 1.279 57.456 56.287 -0.184 0.000 0.945 21 K CB -0.005 32.499 32.500 0.007 0.000 0.722 21 K HN 0.098 nan 8.250 nan 0.000 0.443 22 V N 0.863 120.336 119.914 -0.735 0.000 2.343 22 V HA -0.269 3.853 4.120 0.002 0.000 0.247 22 V C 2.083 177.829 176.094 -0.580 0.000 1.051 22 V CA 1.647 63.321 62.300 -1.044 0.000 1.036 22 V CB -0.622 30.642 31.823 -0.932 0.000 0.654 22 V HN 0.259 nan 8.190 nan 0.000 0.451 23 Y N 1.843 121.763 120.300 -0.633 0.000 2.070 23 Y HA -0.296 4.256 4.550 0.002 0.000 0.280 23 Y C 2.409 178.115 175.900 -0.323 0.000 1.148 23 Y CA 2.217 59.988 58.100 -0.549 0.000 1.125 23 Y CB -0.810 37.171 38.460 -0.798 0.000 0.975 23 Y HN 0.317 nan 8.280 nan 0.000 0.492 24 N N -0.115 118.643 118.700 0.097 0.000 2.192 24 N HA -0.239 4.502 4.740 0.002 0.000 0.188 24 N C 1.911 177.403 175.510 -0.030 0.000 1.013 24 N CA 0.782 53.883 53.050 0.086 0.000 0.863 24 N CB -0.320 38.197 38.487 0.049 0.000 0.990 24 N HN 0.513 nan 8.380 nan 0.000 0.430 25 A N 1.280 124.048 122.820 -0.086 0.000 1.898 25 A HA -0.082 4.239 4.320 0.002 0.000 0.216 25 A C 2.123 179.642 177.584 -0.107 0.000 1.181 25 A CA 0.902 52.912 52.037 -0.046 0.000 0.620 25 A CB -0.490 18.544 19.000 0.055 0.000 0.819 25 A HN 0.170 nan 8.150 nan 0.000 0.442 26 I N -0.242 120.221 120.570 -0.179 0.000 2.226 26 I HA -0.283 3.888 4.170 0.002 0.000 0.245 26 I C 2.977 179.068 176.117 -0.043 0.000 1.100 26 I CA 1.067 62.297 61.300 -0.116 0.000 1.374 26 I CB -0.301 37.579 38.000 -0.200 0.000 1.057 26 I HN 0.361 nan 8.210 nan 0.000 0.413 27 A N 0.811 123.533 122.820 -0.163 0.000 1.902 27 A HA -0.163 4.158 4.320 0.002 0.000 0.217 27 A C 2.277 179.861 177.584 0.000 0.000 1.181 27 A CA 1.429 53.402 52.037 -0.107 0.000 0.623 27 A CB -0.874 18.035 19.000 -0.151 0.000 0.818 27 A HN 0.379 nan 8.150 nan 0.000 0.443 28 L N -0.759 120.462 121.223 -0.005 0.000 2.083 28 L HA -0.170 4.171 4.340 0.002 0.000 0.209 28 L C 2.601 179.482 176.870 0.019 0.000 1.083 28 L CA 1.804 56.652 54.840 0.013 0.000 0.752 28 L CB -0.314 41.747 42.059 0.004 0.000 0.899 28 L HN 0.439 nan 8.230 nan 0.000 0.433 29 K N 0.423 120.819 120.400 -0.007 0.000 2.155 29 K HA -0.130 4.191 4.320 0.002 0.000 0.203 29 K C 2.138 178.868 176.600 0.217 0.000 1.052 29 K CA 0.920 57.185 56.287 -0.037 0.000 0.948 29 K CB 0.049 32.321 32.500 -0.381 0.000 0.728 29 K HN 0.244 nan 8.250 nan 0.000 0.448 30 L N 0.509 121.932 121.223 0.333 0.000 2.056 30 L HA -0.152 4.189 4.340 0.002 0.000 0.207 30 L C 2.784 179.777 176.870 0.205 0.000 1.078 30 L CA 1.137 56.166 54.840 0.315 0.000 0.749 30 L CB -0.351 41.788 42.059 0.133 0.000 0.901 30 L HN 0.241 nan 8.230 nan 0.000 0.433 31 R N 0.401 120.982 120.500 0.135 0.000 2.081 31 R HA -0.245 4.096 4.340 0.002 0.000 0.235 31 R C 2.215 178.579 176.300 0.108 0.000 1.131 31 R CA 2.067 58.228 56.100 0.102 0.000 0.960 31 R CB -0.119 30.224 30.300 0.071 0.000 0.856 31 R HN 0.441 nan 8.270 nan 0.000 0.436 32 E N 0.088 120.351 120.200 0.104 0.000 2.107 32 E HA -0.137 4.214 4.350 0.002 0.000 0.191 32 E C -0.097 176.583 176.600 0.133 0.000 0.982 32 E CA 1.257 57.712 56.400 0.091 0.000 0.809 32 E CB 0.107 29.836 29.700 0.049 0.000 0.756 32 E HN 0.225 nan 8.360 nan 0.000 0.459 33 D N 1.755 122.282 120.400 0.211 0.000 3.134 33 D HA -0.008 4.634 4.640 0.002 0.000 0.248 33 D C -0.229 176.264 176.300 0.322 0.000 1.273 33 D CA 0.138 54.320 54.000 0.304 0.000 0.904 33 D CB 0.448 41.530 40.800 0.471 0.000 1.089 33 D HN 0.322 nan 8.370 nan 0.000 0.478 34 D N -0.752 119.772 120.400 0.207 0.000 2.378 34 D HA -0.121 4.521 4.640 0.002 0.000 0.227 34 D C 1.526 177.907 176.300 0.135 0.000 1.012 34 D CA 0.561 54.660 54.000 0.164 0.000 0.905 34 D CB -0.292 40.577 40.800 0.114 0.000 0.895 34 D HN 0.367 nan 8.370 nan 0.000 0.532 35 E N 0.174 120.463 120.200 0.148 0.000 2.285 35 E HA -0.036 4.316 4.350 0.002 0.000 0.194 35 E C 0.517 177.152 176.600 0.059 0.000 0.997 35 E CA -0.038 56.420 56.400 0.097 0.000 0.845 35 E CB -1.134 28.620 29.700 0.090 0.000 0.782 35 E HN 0.512 nan 8.360 nan 0.000 0.491 36 Y N 1.694 121.962 120.300 -0.053 0.000 3.032 36 Y HA 0.102 4.654 4.550 0.002 0.000 0.344 36 Y C 0.432 176.228 175.900 -0.173 0.000 1.273 36 Y CA 0.933 58.904 58.100 -0.215 0.000 1.588 36 Y CB 0.109 38.166 38.460 -0.671 0.000 1.209 36 Y HN 0.371 nan 8.280 nan 0.000 0.597 37 D N 5.147 124.938 120.400 -1.016 0.000 2.737 37 D HA -0.326 4.315 4.640 0.002 0.000 0.238 37 D C -0.354 175.781 176.300 -0.276 0.000 1.157 37 D CA 1.646 55.234 54.000 -0.687 0.000 0.694 37 D CB -1.490 38.870 40.800 -0.733 0.000 1.021 37 D HN 0.919 nan 8.370 nan 0.000 0.420 38 N N -1.055 117.536 118.700 -0.182 0.000 2.727 38 N HA -0.210 4.531 4.740 0.002 0.000 0.251 38 N C 0.501 175.980 175.510 -0.051 0.000 1.040 38 N CA 0.539 53.537 53.050 -0.086 0.000 0.712 38 N CB -1.138 37.310 38.487 -0.064 0.000 0.912 38 N HN 0.933 nan 8.380 nan 0.000 0.545 39 A N -1.445 121.353 122.820 -0.036 0.000 2.847 39 A HA -0.274 4.047 4.320 0.002 0.000 0.263 39 A C 1.260 178.852 177.584 0.013 0.000 1.391 39 A CA 1.378 53.419 52.037 0.006 0.000 0.866 39 A CB -2.030 16.980 19.000 0.017 0.000 1.057 39 A HN 0.611 nan 8.150 nan 0.000 0.673 40 I N -1.009 119.556 120.570 -0.008 0.000 2.480 40 I HA 0.348 4.519 4.170 0.002 0.000 0.251 40 I C 1.582 177.734 176.117 0.059 0.000 1.124 40 I CA 1.376 62.689 61.300 0.021 0.000 1.444 40 I CB -0.039 37.969 38.000 0.014 0.000 1.098 40 I HN 1.374 nan 8.210 nan 0.000 0.428 41 G N -0.304 108.544 108.800 0.081 0.000 2.712 41 G HA2 -0.272 3.689 3.960 0.002 0.000 0.683 41 G HA3 -0.272 3.689 3.960 0.002 0.000 0.683 41 G C -0.353 174.610 174.900 0.105 0.000 1.320 41 G CA -0.463 44.711 45.100 0.123 0.000 0.847 41 G HN 0.111 nan 8.290 nan 0.000 0.553 42 Y N 1.625 121.907 120.300 -0.029 0.000 2.490 42 Y HA 0.233 4.784 4.550 0.002 0.000 0.281 42 Y C 2.738 178.476 175.900 -0.270 0.000 1.174 42 Y CA 1.418 59.337 58.100 -0.301 0.000 1.295 42 Y CB 0.072 37.990 38.460 -0.902 0.000 1.062 42 Y HN 0.825 nan 8.280 nan 0.000 0.522 43 G N 1.697 110.485 108.800 -0.020 0.000 2.553 43 G HA2 -0.274 3.688 3.960 0.002 0.000 0.218 43 G HA3 -0.274 3.688 3.960 0.002 0.000 0.218 43 G C -0.549 174.358 174.900 0.012 0.000 1.195 43 G CA 1.035 46.119 45.100 -0.027 0.000 0.779 43 G HN 0.274 nan 8.290 nan 0.000 0.577 44 P HA -0.094 nan 4.420 nan 0.000 0.215 44 P C 2.157 179.519 177.300 0.103 0.000 1.157 44 P CA 1.087 64.243 63.100 0.094 0.000 0.874 44 P CB -0.260 31.518 31.700 0.129 0.000 0.790 45 V N -0.632 119.344 119.914 0.102 0.000 2.490 45 V HA -0.194 3.927 4.120 0.002 0.000 0.250 45 V C 2.076 178.189 176.094 0.032 0.000 1.061 45 V CA 1.593 63.944 62.300 0.084 0.000 1.064 45 V CB -1.072 30.817 31.823 0.109 0.000 0.670 45 V HN 0.014 nan 8.190 nan 0.000 0.461 46 L N -1.059 120.160 121.223 -0.006 0.000 2.156 46 L HA -0.075 4.266 4.340 0.002 0.000 0.208 46 L C 2.463 179.378 176.870 0.074 0.000 1.095 46 L CA 1.039 55.870 54.840 -0.015 0.000 0.770 46 L CB -0.537 41.469 42.059 -0.087 0.000 0.914 46 L HN 0.231 nan 8.230 nan 0.000 0.439 47 V N -0.037 119.938 119.914 0.102 0.000 2.358 47 V HA -0.275 3.846 4.120 0.002 0.000 0.246 47 V C 2.668 178.935 176.094 0.288 0.000 1.047 47 V CA 1.729 64.148 62.300 0.198 0.000 1.035 47 V CB -0.604 31.294 31.823 0.125 0.000 0.658 47 V HN 0.438 nan 8.190 nan 0.000 0.452 48 R N -0.332 120.301 120.500 0.221 0.000 2.081 48 R HA -0.180 4.162 4.340 0.002 0.000 0.235 48 R C 2.312 178.680 176.300 0.113 0.000 1.131 48 R CA 1.808 58.072 56.100 0.273 0.000 0.960 48 R CB -0.388 29.988 30.300 0.126 0.000 0.856 48 R HN 0.444 nan 8.270 nan 0.000 0.436 49 L N 0.741 121.952 121.223 -0.021 0.000 2.012 49 L HA -0.118 4.223 4.340 0.002 0.000 0.210 49 L C 2.213 179.036 176.870 -0.078 0.000 1.073 49 L CA 2.312 57.045 54.840 -0.177 0.000 0.748 49 L CB -0.753 41.164 42.059 -0.236 0.000 0.891 49 L HN 0.224 nan 8.230 nan 0.000 0.431 50 A N -0.487 122.393 122.820 0.100 0.000 2.019 50 A HA -0.243 4.078 4.320 0.002 0.000 0.219 50 A C 2.213 179.950 177.584 0.255 0.000 1.164 50 A CA 1.564 53.706 52.037 0.175 0.000 0.644 50 A CB -1.284 17.873 19.000 0.261 0.000 0.805 50 A HN 0.860 nan 8.150 nan 0.000 0.449 51 W N -0.383 121.041 121.300 0.207 0.000 2.443 51 W HA -0.115 4.547 4.660 0.002 0.000 0.296 51 W C 1.655 178.327 176.519 0.255 0.000 1.202 51 W CA 1.440 58.942 57.345 0.262 0.000 1.312 51 W CB -0.685 28.981 29.460 0.344 0.000 1.120 51 W HN 0.549 nan 8.180 nan 0.000 0.536 52 H N 1.405 120.156 119.070 -0.532 0.000 2.423 52 H HA -0.136 4.422 4.556 0.002 0.000 0.297 52 H C 2.190 177.313 175.328 -0.342 0.000 1.075 52 H CA 1.999 57.664 56.048 -0.638 0.000 1.342 52 H CB 0.144 29.608 29.762 -0.498 0.000 1.395 52 H HN 0.289 nan 8.280 nan 0.000 0.530 53 I N -1.862 118.636 120.570 -0.120 0.000 2.928 53 I HA -0.015 4.157 4.170 0.002 0.000 0.266 53 I C 1.906 178.042 176.117 0.030 0.000 1.234 53 I CA 0.889 62.165 61.300 -0.040 0.000 1.483 53 I CB 0.139 38.120 38.000 -0.031 0.000 1.097 53 I HN -0.112 nan 8.210 nan 0.000 0.455 54 S N 0.954 116.667 115.700 0.023 0.000 2.492 54 S HA 0.236 4.707 4.470 0.002 0.000 0.218 54 S C 1.910 176.578 174.600 0.112 0.000 1.016 54 S CA 0.578 58.825 58.200 0.079 0.000 0.916 54 S CB -0.029 63.245 63.200 0.122 0.000 0.791 54 S HN 0.670 nan 8.310 nan 0.000 0.513 55 G N 1.712 110.501 108.800 -0.017 0.000 2.920 55 G HA2 -0.046 3.916 3.960 0.002 0.000 0.208 55 G HA3 -0.046 3.916 3.960 0.002 0.000 0.208 55 G C 1.233 176.148 174.900 0.026 0.000 1.159 55 G CA 1.044 46.142 45.100 -0.003 0.000 0.784 55 G HN 0.582 nan 8.290 nan 0.000 0.535 56 T N -3.708 110.866 114.554 0.034 0.000 3.129 56 T HA 0.015 4.366 4.350 0.002 0.000 0.251 56 T C 0.818 175.605 174.700 0.145 0.000 1.117 56 T CA -0.720 61.416 62.100 0.061 0.000 1.034 56 T CB -0.038 68.868 68.868 0.064 0.000 0.968 56 T HN 0.192 nan 8.240 nan 0.000 0.526 57 W N 2.888 124.182 121.300 -0.011 0.000 2.170 57 W HA 0.394 5.056 4.660 0.002 0.000 0.342 57 W C -0.493 175.997 176.519 -0.048 0.000 1.294 57 W CA -0.244 57.096 57.345 -0.008 0.000 1.246 57 W CB 0.414 29.877 29.460 0.005 0.000 1.156 57 W HN 0.027 nan 8.180 nan 0.000 0.572 58 D N 4.498 124.414 120.400 -0.806 0.000 2.389 58 D HA 0.060 4.701 4.640 0.002 0.000 0.256 58 D C 0.920 176.419 176.300 -1.336 0.000 1.239 58 D CA -0.417 53.101 54.000 -0.803 0.000 0.925 58 D CB 0.943 41.529 40.800 -0.357 0.000 1.145 58 D HN 0.550 nan 8.370 nan 0.000 0.542 59 K N 1.978 121.362 120.400 -1.693 0.000 2.442 59 K HA -0.196 4.126 4.320 0.002 0.000 0.200 59 K C 0.586 176.731 176.600 -0.759 0.000 1.045 59 K CA 1.347 56.742 56.287 -1.486 0.000 0.937 59 K CB -0.157 31.798 32.500 -0.908 0.000 0.757 59 K HN 0.428 nan 8.250 nan 0.000 0.474 60 H N 0.993 119.785 119.070 -0.464 0.000 2.343 60 H HA -0.043 4.514 4.556 0.002 0.000 0.303 60 H C 0.954 176.151 175.328 -0.218 0.000 1.068 60 H CA 1.450 57.338 56.048 -0.268 0.000 1.359 60 H CB 0.161 29.799 29.762 -0.206 0.000 1.402 60 H HN 0.621 nan 8.280 nan 0.000 0.515 61 D N -1.689 118.641 120.400 -0.116 0.000 2.431 61 D HA 0.023 4.664 4.640 0.002 0.000 0.213 61 D C 0.193 176.427 176.300 -0.110 0.000 1.130 61 D CA -0.153 53.793 54.000 -0.091 0.000 0.834 61 D CB -0.119 40.645 40.800 -0.060 0.000 0.985 61 D HN 0.104 nan 8.370 nan 0.000 0.504 62 N N -0.037 118.541 118.700 -0.203 0.000 2.828 62 N HA -0.178 4.563 4.740 0.002 0.000 0.248 62 N C -0.740 174.853 175.510 0.138 0.000 1.044 62 N CA 1.361 54.405 53.050 -0.009 0.000 0.851 62 N CB -1.734 36.782 38.487 0.048 0.000 1.136 62 N HN 0.586 nan 8.380 nan 0.000 0.572 63 T N -2.370 112.192 114.554 0.013 0.000 2.904 63 T HA 0.632 4.983 4.350 0.002 0.000 0.290 63 T C 1.156 175.964 174.700 0.180 0.000 1.018 63 T CA 0.253 62.426 62.100 0.122 0.000 1.075 63 T CB 1.648 70.544 68.868 0.046 0.000 0.986 63 T HN 1.048 nan 8.240 nan 0.000 0.523 64 G N 0.443 109.392 108.800 0.249 0.000 2.681 64 G HA2 0.381 4.342 3.960 0.002 0.000 0.220 64 G HA3 0.381 4.342 3.960 0.002 0.000 0.220 64 G C 0.265 175.410 174.900 0.408 0.000 1.353 64 G CA -0.041 45.223 45.100 0.273 0.000 0.872 64 G HN 2.738 nan 8.290 nan 0.000 0.557 65 G N -2.643 106.361 108.800 0.340 0.000 2.757 65 G HA2 0.317 4.278 3.960 0.002 0.000 0.638 65 G HA3 0.317 4.278 3.960 0.002 0.000 0.638 65 G C 1.275 176.254 174.900 0.132 0.000 1.344 65 G CA 1.170 46.393 45.100 0.205 0.000 0.855 65 G HN 2.486 nan 8.290 nan 0.000 0.537 66 S N -1.123 114.620 115.700 0.073 0.000 2.423 66 S HA -0.132 4.340 4.470 0.002 0.000 0.231 66 S C 1.885 176.557 174.600 0.120 0.000 1.014 66 S CA 1.922 60.188 58.200 0.110 0.000 0.965 66 S CB -0.427 62.826 63.200 0.089 0.000 0.785 66 S HN 1.389 nan 8.310 nan 0.000 0.495 67 Y N 2.980 123.233 120.300 -0.079 0.000 1.967 67 Y HA -0.268 4.283 4.550 0.002 0.000 0.255 67 Y C 2.505 178.364 175.900 -0.069 0.000 1.197 67 Y CA 1.964 59.977 58.100 -0.146 0.000 1.088 67 Y CB -1.121 37.116 38.460 -0.372 0.000 0.917 67 Y HN 0.352 nan 8.280 nan 0.000 0.497 68 G N -1.555 107.284 108.800 0.064 0.000 2.776 68 G HA2 0.144 4.106 3.960 0.002 0.000 0.209 68 G HA3 0.144 4.106 3.960 0.002 0.000 0.209 68 G C 1.309 176.269 174.900 0.100 0.000 1.145 68 G CA 0.473 45.612 45.100 0.065 0.000 0.791 68 G HN 1.089 nan 8.290 nan 0.000 0.530 69 G N 0.474 109.357 108.800 0.139 0.000 2.296 69 G HA2 -0.358 3.603 3.960 0.002 0.000 0.282 69 G HA3 -0.358 3.603 3.960 0.002 0.000 0.282 69 G C 1.325 176.369 174.900 0.239 0.000 1.014 69 G CA 1.606 46.850 45.100 0.240 0.000 0.812 69 G HN 1.133 nan 8.290 nan 0.000 0.508 70 T N -3.200 111.509 114.554 0.259 0.000 2.996 70 T HA -0.240 4.112 4.350 0.002 0.000 0.271 70 T C 1.810 176.661 174.700 0.251 0.000 1.126 70 T CA 1.584 63.873 62.100 0.316 0.000 1.103 70 T CB -0.258 68.860 68.868 0.417 0.000 0.870 70 T HN 0.812 nan 8.240 nan 0.000 0.528 71 Y N 3.342 123.735 120.300 0.154 0.000 2.298 71 Y HA -0.221 4.330 4.550 0.002 0.000 0.287 71 Y C 2.524 178.467 175.900 0.071 0.000 1.164 71 Y CA 1.590 59.741 58.100 0.085 0.000 1.229 71 Y CB -0.417 37.983 38.460 -0.100 0.000 0.977 71 Y HN 0.314 nan 8.280 nan 0.000 0.538 72 R N -0.496 119.957 120.500 -0.079 0.000 2.241 72 R HA -0.115 4.227 4.340 0.002 0.000 0.224 72 R C -0.438 175.586 176.300 -0.460 0.000 1.101 72 R CA 0.571 56.477 56.100 -0.324 0.000 0.995 72 R CB -0.837 29.343 30.300 -0.199 0.000 0.870 72 R HN 0.223 nan 8.270 nan 0.000 0.463 73 F N 0.707 120.610 119.950 -0.078 0.000 2.377 73 F HA 0.354 4.882 4.527 0.002 0.000 0.328 73 F C 1.876 177.635 175.800 -0.069 0.000 1.094 73 F CA -0.092 57.867 58.000 -0.069 0.000 1.093 73 F CB 1.028 40.030 39.000 0.004 0.000 1.214 73 F HN -0.050 nan 8.300 nan 0.000 0.518 74 K N 1.980 122.463 120.400 0.139 0.000 2.001 74 K HA -0.216 4.105 4.320 0.002 0.000 0.214 74 K C 1.942 178.619 176.600 0.129 0.000 1.050 74 K CA 2.284 58.637 56.287 0.109 0.000 0.934 74 K CB -1.052 31.491 32.500 0.072 0.000 0.718 74 K HN 0.708 nan 8.250 nan 0.000 0.443 75 K N 0.003 120.471 120.400 0.113 0.000 2.015 75 K HA -0.293 4.029 4.320 0.002 0.000 0.220 75 K C 2.397 179.058 176.600 0.102 0.000 1.055 75 K CA 2.490 58.832 56.287 0.091 0.000 0.951 75 K CB -0.281 32.265 32.500 0.078 0.000 0.725 75 K HN 0.647 nan 8.250 nan 0.000 0.449 76 E N -0.662 119.621 120.200 0.138 0.000 2.047 76 E HA -0.193 4.159 4.350 0.002 0.000 0.191 76 E C 2.013 178.676 176.600 0.106 0.000 0.987 76 E CA 1.187 57.675 56.400 0.147 0.000 0.799 76 E CB -0.237 29.590 29.700 0.211 0.000 0.752 76 E HN 0.340 nan 8.360 nan 0.000 0.449 77 F N 1.864 121.692 119.950 -0.203 0.000 2.161 77 F HA -0.182 4.346 4.527 0.002 0.000 0.300 77 F C 1.601 177.312 175.800 -0.149 0.000 1.089 77 F CA 1.452 59.190 58.000 -0.436 0.000 1.282 77 F CB 0.021 38.623 39.000 -0.663 0.000 1.010 77 F HN 0.053 nan 8.300 nan 0.000 0.485 78 N N 0.564 119.259 118.700 -0.008 0.000 2.383 78 N HA -0.058 4.683 4.740 0.002 0.000 0.192 78 N C -0.278 175.220 175.510 -0.021 0.000 1.141 78 N CA 0.257 53.287 53.050 -0.032 0.000 0.851 78 N CB -0.672 37.846 38.487 0.050 0.000 0.976 78 N HN 0.304 nan 8.380 nan 0.000 0.465 79 D N 1.547 121.946 120.400 -0.001 0.000 2.458 79 D HA 0.036 4.677 4.640 0.002 0.000 0.243 79 D C -1.442 174.867 176.300 0.014 0.000 1.146 79 D CA -1.681 52.332 54.000 0.022 0.000 0.877 79 D CB 1.497 42.322 40.800 0.042 0.000 1.176 79 D HN -0.021 nan 8.370 nan 0.000 0.461 80 P HA -0.101 nan 4.420 nan 0.000 0.216 80 P C 1.142 178.476 177.300 0.057 0.000 1.150 80 P CA 1.086 64.205 63.100 0.031 0.000 0.837 80 P CB 0.162 31.883 31.700 0.034 0.000 0.786 81 S N -0.722 115.018 115.700 0.066 0.000 2.469 81 S HA -0.091 4.381 4.470 0.002 0.000 0.238 81 S C 1.481 176.208 174.600 0.212 0.000 0.998 81 S CA 0.931 59.199 58.200 0.113 0.000 0.957 81 S CB -0.822 62.393 63.200 0.026 0.000 0.764 81 S HN 0.233 nan 8.310 nan 0.000 0.514 82 N N 1.569 120.347 118.700 0.130 0.000 2.412 82 N HA 0.233 4.974 4.740 0.002 0.000 0.184 82 N C 0.437 175.943 175.510 -0.006 0.000 1.101 82 N CA 0.171 53.286 53.050 0.109 0.000 0.881 82 N CB -0.296 38.259 38.487 0.114 0.000 0.969 82 N HN 0.361 nan 8.380 nan 0.000 0.459 83 A N 0.295 123.116 122.820 0.002 0.000 2.600 83 A HA 0.315 4.637 4.320 0.002 0.000 0.244 83 A C 1.539 179.105 177.584 -0.030 0.000 1.016 83 A CA 1.110 53.134 52.037 -0.021 0.000 0.778 83 A CB -0.541 18.468 19.000 0.016 0.000 0.920 83 A HN 0.518 nan 8.150 nan 0.000 0.513 84 G N 1.115 109.889 108.800 -0.045 0.000 2.268 84 G HA2 -0.261 3.700 3.960 0.002 0.000 0.240 84 G HA3 -0.261 3.700 3.960 0.002 0.000 0.240 84 G C 0.846 175.733 174.900 -0.022 0.000 1.010 84 G CA 0.411 45.488 45.100 -0.038 0.000 0.618 84 G HN 0.841 nan 8.290 nan 0.000 0.516 85 L N 1.841 123.027 121.223 -0.062 0.000 2.376 85 L HA -0.054 4.287 4.340 0.002 0.000 0.219 85 L C 3.169 180.095 176.870 0.094 0.000 1.133 85 L CA 1.620 56.421 54.840 -0.066 0.000 0.816 85 L CB -0.423 41.504 42.059 -0.220 0.000 0.933 85 L HN 0.564 nan 8.230 nan 0.000 0.449 86 Q N -0.273 119.569 119.800 0.070 0.000 2.181 86 Q HA -0.206 4.136 4.340 0.002 0.000 0.205 86 Q C 1.299 177.507 176.000 0.348 0.000 0.980 86 Q CA 1.345 57.289 55.803 0.236 0.000 0.862 86 Q CB -0.776 28.049 28.738 0.145 0.000 0.905 86 Q HN 0.496 nan 8.270 nan 0.000 0.429 87 N N 1.091 119.932 118.700 0.236 0.000 2.309 87 N HA -0.055 4.686 4.740 0.002 0.000 0.182 87 N C 1.826 177.483 175.510 0.245 0.000 1.018 87 N CA 1.357 54.562 53.050 0.257 0.000 0.876 87 N CB -0.326 38.303 38.487 0.237 0.000 0.972 87 N HN 0.548 nan 8.380 nan 0.000 0.434 88 G N -0.585 108.342 108.800 0.211 0.000 2.494 88 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 88 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 88 G C 1.285 176.334 174.900 0.248 0.000 1.140 88 G CA -0.188 44.998 45.100 0.145 0.000 0.801 88 G HN 0.208 nan 8.290 nan 0.000 0.536 89 F N 1.789 121.859 119.950 0.200 0.000 2.084 89 F HA 0.083 4.611 4.527 0.002 0.000 0.296 89 F C 2.612 178.547 175.800 0.225 0.000 1.111 89 F CA 1.557 59.739 58.000 0.302 0.000 1.224 89 F CB -0.142 39.159 39.000 0.502 0.000 0.991 89 F HN -0.007 nan 8.300 nan 0.000 0.471 90 K N -0.649 119.914 120.400 0.272 0.000 2.113 90 K HA -0.261 4.060 4.320 0.002 0.000 0.208 90 K C 2.125 178.694 176.600 -0.052 0.000 1.047 90 K CA 1.982 58.319 56.287 0.083 0.000 0.928 90 K CB -0.750 31.859 32.500 0.183 0.000 0.716 90 K HN 0.359 nan 8.250 nan 0.000 0.446 91 F N 1.603 121.408 119.950 -0.241 0.000 2.134 91 F HA -0.162 4.366 4.527 0.002 0.000 0.299 91 F C 1.728 177.341 175.800 -0.310 0.000 1.097 91 F CA 1.339 59.077 58.000 -0.437 0.000 1.264 91 F CB -0.049 38.529 39.000 -0.704 0.000 1.001 91 F HN -0.112 nan 8.300 nan 0.000 0.479 92 L N 0.043 121.246 121.223 -0.034 0.000 2.217 92 L HA -0.119 4.222 4.340 0.002 0.000 0.211 92 L C 2.642 179.371 176.870 -0.235 0.000 1.107 92 L CA 1.191 55.962 54.840 -0.115 0.000 0.783 92 L CB -1.212 40.852 42.059 0.009 0.000 0.919 92 L HN 0.249 nan 8.230 nan 0.000 0.442 93 E N 1.621 121.626 120.200 -0.325 0.000 2.086 93 E HA -0.228 4.124 4.350 0.002 0.000 0.205 93 E C -0.531 175.963 176.600 -0.177 0.000 1.027 93 E CA 1.937 58.158 56.400 -0.299 0.000 0.830 93 E CB -2.050 27.402 29.700 -0.413 0.000 0.751 93 E HN 0.483 nan 8.360 nan 0.000 0.456 94 P HA 0.117 nan 4.420 nan 0.000 0.229 94 P C 1.645 178.862 177.300 -0.139 0.000 1.160 94 P CA 1.025 64.025 63.100 -0.167 0.000 0.777 94 P CB -0.247 31.331 31.700 -0.204 0.000 0.814 95 I N -1.146 119.336 120.570 -0.147 0.000 2.406 95 I HA -0.176 3.995 4.170 0.002 0.000 0.249 95 I C 2.708 178.864 176.117 0.065 0.000 1.122 95 I CA 1.073 62.341 61.300 -0.053 0.000 1.431 95 I CB -0.620 37.305 38.000 -0.125 0.000 1.087 95 I HN 0.017 nan 8.210 nan 0.000 0.424 96 H N 0.974 119.955 119.070 -0.148 0.000 2.353 96 H HA -0.213 4.345 4.556 0.002 0.000 0.300 96 H C 2.464 177.696 175.328 -0.159 0.000 1.090 96 H CA 1.557 57.500 56.048 -0.175 0.000 1.327 96 H CB 0.256 29.892 29.762 -0.210 0.000 1.383 96 H HN 0.236 nan 8.280 nan 0.000 0.508 97 K N 1.126 121.489 120.400 -0.061 0.000 2.152 97 K HA -0.188 4.133 4.320 0.002 0.000 0.206 97 K C 1.845 178.342 176.600 -0.170 0.000 1.048 97 K CA 1.836 58.038 56.287 -0.142 0.000 0.933 97 K CB -0.527 31.894 32.500 -0.131 0.000 0.721 97 K HN 0.560 nan 8.250 nan 0.000 0.447 98 E N -1.801 118.289 120.200 -0.183 0.000 2.216 98 E HA 0.063 4.415 4.350 0.002 0.000 0.192 98 E C -0.556 175.708 176.600 -0.560 0.000 0.988 98 E CA 0.423 56.579 56.400 -0.407 0.000 0.834 98 E CB 0.145 29.522 29.700 -0.539 0.000 0.772 98 E HN 0.622 nan 8.360 nan 0.000 0.479 99 F N -0.182 119.628 119.950 -0.234 0.000 2.622 99 F HA 0.300 4.828 4.527 0.002 0.000 0.338 99 F C -2.020 173.436 175.800 -0.574 0.000 1.334 99 F CA -2.221 55.505 58.000 -0.456 0.000 1.179 99 F CB 1.384 40.001 39.000 -0.639 0.000 1.471 99 F HN -0.064 nan 8.300 nan 0.000 0.576 100 P HA -0.148 nan 4.420 nan 0.000 0.225 100 P C 1.324 178.553 177.300 -0.117 0.000 1.148 100 P CA 1.240 64.202 63.100 -0.229 0.000 0.779 100 P CB -0.103 31.498 31.700 -0.164 0.000 0.780 101 W N -0.946 120.384 121.300 0.050 0.000 3.256 101 W HA 0.304 4.965 4.660 0.002 0.000 0.269 101 W C 0.386 176.968 176.519 0.104 0.000 1.310 101 W CA -0.678 56.698 57.345 0.050 0.000 1.673 101 W CB -1.037 28.441 29.460 0.030 0.000 1.115 101 W HN -0.134 nan 8.180 nan 0.000 0.686 102 I N 3.829 124.223 120.570 -0.293 0.000 2.529 102 I HA 0.052 4.223 4.170 0.002 0.000 0.284 102 I C 1.157 177.331 176.117 0.096 0.000 1.082 102 I CA -0.041 61.168 61.300 -0.151 0.000 1.406 102 I CB 1.101 38.775 38.000 -0.544 0.000 1.405 102 I HN -0.069 nan 8.210 nan 0.000 0.548 103 S N 4.339 120.124 115.700 0.142 0.000 2.600 103 S HA 0.159 4.630 4.470 0.002 0.000 0.265 103 S C 1.030 175.557 174.600 -0.122 0.000 1.325 103 S CA -0.249 57.983 58.200 0.055 0.000 1.002 103 S CB 1.561 64.780 63.200 0.033 0.000 0.921 103 S HN 0.745 nan 8.310 nan 0.000 0.554 104 S N 1.977 117.566 115.700 -0.186 0.000 2.343 104 S HA -0.013 4.458 4.470 0.002 0.000 0.219 104 S C 2.187 176.406 174.600 -0.635 0.000 1.033 104 S CA 1.428 59.300 58.200 -0.546 0.000 1.014 104 S CB -1.369 61.608 63.200 -0.373 0.000 0.915 104 S HN 0.981 nan 8.310 nan 0.000 0.435 105 G N 1.469 110.134 108.800 -0.224 0.000 2.475 105 G HA2 -0.269 3.692 3.960 0.002 0.000 0.220 105 G HA3 -0.269 3.692 3.960 0.002 0.000 0.220 105 G C 1.009 175.934 174.900 0.042 0.000 1.125 105 G CA 1.311 46.409 45.100 -0.003 0.000 0.755 105 G HN 0.394 nan 8.290 nan 0.000 0.565 106 D N -0.216 120.201 120.400 0.029 0.000 2.117 106 D HA -0.069 4.572 4.640 0.002 0.000 0.198 106 D C 2.363 178.744 176.300 0.135 0.000 0.982 106 D CA 0.497 54.662 54.000 0.274 0.000 0.828 106 D CB -0.320 40.738 40.800 0.430 0.000 0.967 106 D HN 0.261 nan 8.370 nan 0.000 0.464 107 L N -0.130 120.980 121.223 -0.188 0.000 2.027 107 L HA -0.116 4.225 4.340 0.002 0.000 0.206 107 L C 1.929 178.727 176.870 -0.122 0.000 1.074 107 L CA 1.496 56.144 54.840 -0.319 0.000 0.745 107 L CB -0.574 41.087 42.059 -0.663 0.000 0.898 107 L HN -0.115 nan 8.230 nan 0.000 0.433 108 F N 0.156 120.089 119.950 -0.029 0.000 2.126 108 F HA -0.187 4.341 4.527 0.002 0.000 0.299 108 F C 2.951 178.770 175.800 0.031 0.000 1.096 108 F CA 1.250 59.259 58.000 0.015 0.000 1.255 108 F CB -1.693 37.342 39.000 0.058 0.000 0.997 108 F HN 0.385 nan 8.300 nan 0.000 0.479 109 S N -0.153 115.727 115.700 0.300 0.000 2.428 109 S HA -0.101 4.371 4.470 0.002 0.000 0.230 109 S C 1.938 176.616 174.600 0.131 0.000 1.014 109 S CA 0.743 59.096 58.200 0.255 0.000 0.957 109 S CB -0.844 62.561 63.200 0.343 0.000 0.784 109 S HN 0.279 nan 8.310 nan 0.000 0.499 110 L N 2.564 123.751 121.223 -0.059 0.000 2.156 110 L HA 0.325 4.666 4.340 0.002 0.000 0.208 110 L C 2.297 179.029 176.870 -0.230 0.000 1.095 110 L CA 1.587 56.173 54.840 -0.423 0.000 0.770 110 L CB -1.289 40.352 42.059 -0.698 0.000 0.914 110 L HN 0.356 nan 8.230 nan 0.000 0.439 111 G N -0.735 108.002 108.800 -0.106 0.000 2.422 111 G HA2 -0.216 3.745 3.960 0.002 0.000 0.218 111 G HA3 -0.216 3.745 3.960 0.002 0.000 0.218 111 G C 1.504 176.392 174.900 -0.021 0.000 1.146 111 G CA 0.574 45.630 45.100 -0.073 0.000 0.769 111 G HN 0.570 nan 8.290 nan 0.000 0.547 112 G N 0.473 109.327 108.800 0.090 0.000 2.421 112 G HA2 -0.161 3.801 3.960 0.002 0.000 0.216 112 G HA3 -0.161 3.801 3.960 0.002 0.000 0.216 112 G C 1.792 176.840 174.900 0.247 0.000 1.171 112 G CA 1.276 46.515 45.100 0.231 0.000 0.775 112 G HN 0.316 nan 8.290 nan 0.000 0.543 113 V N 1.057 121.099 119.914 0.213 0.000 2.295 113 V HA -0.191 3.930 4.120 0.002 0.000 0.246 113 V C 3.176 179.323 176.094 0.088 0.000 1.049 113 V CA 2.381 64.812 62.300 0.218 0.000 1.024 113 V CB -1.022 30.929 31.823 0.212 0.000 0.648 113 V HN 0.402 nan 8.190 nan 0.000 0.447 114 T N 0.453 114.950 114.554 -0.096 0.000 2.708 114 T HA -0.181 4.170 4.350 0.002 0.000 0.266 114 T C 2.087 176.661 174.700 -0.210 0.000 1.037 114 T CA 1.662 63.541 62.100 -0.368 0.000 1.146 114 T CB -0.495 67.983 68.868 -0.650 0.000 0.865 114 T HN 0.576 nan 8.240 nan 0.000 0.435 115 A N 1.206 123.947 122.820 -0.130 0.000 1.851 115 A HA -0.100 4.221 4.320 0.002 0.000 0.216 115 A C 2.622 180.154 177.584 -0.088 0.000 1.195 115 A CA 1.781 53.764 52.037 -0.091 0.000 0.622 115 A CB -1.242 17.725 19.000 -0.054 0.000 0.831 115 A HN 0.332 nan 8.150 nan 0.000 0.444 116 V N 0.160 120.006 119.914 -0.114 0.000 2.282 116 V HA -0.359 3.762 4.120 0.002 0.000 0.249 116 V C 2.726 178.645 176.094 -0.292 0.000 1.057 116 V CA 2.407 64.527 62.300 -0.299 0.000 1.032 116 V CB -0.987 30.578 31.823 -0.429 0.000 0.645 116 V HN 0.636 nan 8.190 nan 0.000 0.447 117 Q N -0.732 118.985 119.800 -0.139 0.000 2.084 117 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 117 Q C 2.245 178.250 176.000 0.008 0.000 0.978 117 Q CA 1.278 57.058 55.803 -0.039 0.000 0.844 117 Q CB -0.190 28.642 28.738 0.157 0.000 0.898 117 Q HN 0.617 nan 8.270 nan 0.000 0.426 118 E N 0.037 120.240 120.200 0.004 0.000 2.358 118 E HA -0.024 4.328 4.350 0.002 0.000 0.195 118 E C 1.179 177.790 176.600 0.019 0.000 1.010 118 E CA 0.564 56.978 56.400 0.024 0.000 0.856 118 E CB 0.098 29.794 29.700 -0.007 0.000 0.795 118 E HN 0.381 nan 8.360 nan 0.000 0.504 119 M N 0.008 119.606 119.600 -0.005 0.000 2.551 119 M HA 0.039 4.520 4.480 0.002 0.000 0.252 119 M C -0.269 176.069 176.300 0.065 0.000 1.219 119 M CA 0.265 55.587 55.300 0.036 0.000 0.978 119 M CB 0.162 32.792 32.600 0.050 0.000 1.533 119 M HN -0.056 nan 8.290 nan 0.000 0.474 120 Q N -1.540 118.278 119.800 0.030 0.000 2.465 120 Q HA -0.144 4.198 4.340 0.002 0.000 0.248 120 Q C 0.519 176.509 176.000 -0.017 0.000 0.819 120 Q CA 0.335 56.172 55.803 0.056 0.000 1.219 120 Q CB -2.057 26.756 28.738 0.126 0.000 1.472 120 Q HN 0.757 nan 8.270 nan 0.000 0.630 121 G N 0.936 109.563 108.800 -0.290 0.000 2.516 121 G HA2 0.464 4.426 3.960 0.002 0.000 0.276 121 G HA3 0.464 4.426 3.960 0.002 0.000 0.276 121 G C -2.154 172.307 174.900 -0.731 0.000 1.390 121 G CA -0.478 44.094 45.100 -0.881 0.000 1.050 121 G HN 0.075 nan 8.290 nan 0.000 0.519 122 P HA 0.319 nan 4.420 nan 0.000 0.279 122 P C -0.789 176.372 177.300 -0.233 0.000 1.276 122 P CA -0.765 62.079 63.100 -0.426 0.000 0.801 122 P CB 0.865 32.347 31.700 -0.364 0.000 1.127 123 K N 0.826 121.174 120.400 -0.086 0.000 2.298 123 K HA 0.365 4.686 4.320 0.002 0.000 0.280 123 K C 0.002 176.599 176.600 -0.005 0.000 1.032 123 K CA -0.268 56.007 56.287 -0.021 0.000 0.958 123 K CB 0.152 32.651 32.500 -0.001 0.000 0.978 123 K HN 0.414 nan 8.250 nan 0.000 0.472 124 I N 5.377 125.980 120.570 0.055 0.000 2.382 124 I HA 0.241 4.412 4.170 0.002 0.000 0.285 124 I C -2.268 173.915 176.117 0.111 0.000 1.007 124 I CA -2.625 58.734 61.300 0.100 0.000 1.142 124 I CB 1.255 39.381 38.000 0.210 0.000 1.289 124 I HN 0.120 nan 8.210 nan 0.000 0.453 125 P HA 0.084 nan 4.420 nan 0.000 0.271 125 P C -1.032 176.313 177.300 0.074 0.000 1.216 125 P CA 0.127 63.225 63.100 -0.004 0.000 0.776 125 P CB 0.652 32.298 31.700 -0.091 0.000 0.881 126 W N 3.862 125.074 121.300 -0.147 0.000 2.936 126 W HA 0.519 5.181 4.660 0.003 0.000 0.338 126 W C -1.101 175.267 176.519 -0.251 0.000 1.121 126 W CA -0.708 56.575 57.345 -0.104 0.000 1.209 126 W CB 1.771 31.309 29.460 0.129 0.000 1.420 126 W HN 0.182 nan 8.180 nan 0.000 0.516 127 R N 3.999 123.774 120.500 -1.209 0.000 2.494 127 R HA 0.555 4.896 4.340 0.002 0.000 0.305 127 R C -0.174 175.057 176.300 -1.781 0.000 0.959 127 R CA -0.690 54.614 56.100 -1.326 0.000 0.864 127 R CB 1.182 30.825 30.300 -1.096 0.000 1.159 127 R HN 0.676 nan 8.270 nan 0.000 0.446 128 C N -0.441 118.026 119.300 -1.389 0.000 2.396 128 C HA 0.912 5.374 4.460 0.002 0.000 0.359 128 C C 1.390 176.238 174.990 -0.237 0.000 1.307 128 C CA 0.493 59.002 59.018 -0.847 0.000 2.392 128 C CB 0.583 27.998 27.740 -0.540 0.000 2.245 128 C HN 1.033 nan 8.230 nan 0.000 0.615 129 G N 0.269 109.064 108.800 -0.007 0.000 2.367 129 G HA2 -0.093 3.868 3.960 0.002 0.000 0.181 129 G HA3 -0.093 3.868 3.960 0.002 0.000 0.181 129 G C 0.028 174.913 174.900 -0.026 0.000 1.000 129 G CA -0.380 44.751 45.100 0.052 0.000 0.693 129 G HN 0.918 nan 8.290 nan 0.000 0.480 130 R N 0.217 120.658 120.500 -0.099 0.000 2.590 130 R HA 0.502 4.843 4.340 0.002 0.000 0.274 130 R C -0.277 175.745 176.300 -0.463 0.000 1.061 130 R CA 0.146 56.037 56.100 -0.347 0.000 1.081 130 R CB 1.325 31.509 30.300 -0.193 0.000 0.984 130 R HN 0.086 nan 8.270 nan 0.000 0.448 131 V N 2.621 121.946 119.914 -0.982 0.000 2.656 131 V HA 0.111 4.232 4.120 0.002 0.000 0.307 131 V C -0.612 175.264 176.094 -0.363 0.000 1.051 131 V CA -1.030 60.962 62.300 -0.513 0.000 0.893 131 V CB 2.112 33.698 31.823 -0.395 0.000 0.999 131 V HN 0.675 nan 8.190 nan 0.000 0.426 132 D N 2.975 123.298 120.400 -0.129 0.000 2.425 132 D HA 0.371 5.013 4.640 0.002 0.000 0.247 132 D C 0.528 176.866 176.300 0.063 0.000 1.147 132 D CA 0.387 54.371 54.000 -0.027 0.000 0.879 132 D CB 1.109 41.916 40.800 0.011 0.000 1.179 132 D HN 0.786 nan 8.370 nan 0.000 0.456 133 T N -0.800 113.845 114.554 0.152 0.000 2.949 133 T HA 0.701 5.052 4.350 0.002 0.000 0.287 133 T C -2.652 172.243 174.700 0.324 0.000 1.034 133 T CA -2.117 60.114 62.100 0.218 0.000 1.018 133 T CB 1.652 70.659 68.868 0.232 0.000 1.135 133 T HN -0.016 nan 8.240 nan 0.000 0.532 134 P HA 0.243 nan 4.420 nan 0.000 0.272 134 P C 0.705 177.869 177.300 -0.227 0.000 1.230 134 P CA -0.365 62.793 63.100 0.096 0.000 0.788 134 P CB 0.536 32.252 31.700 0.026 0.000 0.949 135 E N 1.255 120.949 120.200 -0.844 0.000 2.171 135 E HA -0.272 4.080 4.350 0.002 0.000 0.197 135 E C 1.227 177.471 176.600 -0.593 0.000 0.997 135 E CA 1.573 57.051 56.400 -1.536 0.000 0.810 135 E CB -0.213 28.782 29.700 -1.174 0.000 0.738 135 E HN 0.532 nan 8.360 nan 0.000 0.467 136 D N -0.556 119.663 120.400 -0.302 0.000 2.348 136 D HA -0.123 4.518 4.640 0.002 0.000 0.216 136 D C 1.415 177.683 176.300 -0.053 0.000 0.970 136 D CA 1.483 55.401 54.000 -0.137 0.000 0.889 136 D CB -0.110 40.638 40.800 -0.086 0.000 0.912 136 D HN 0.246 nan 8.370 nan 0.000 0.524 137 T N -2.538 112.005 114.554 -0.018 0.000 3.086 137 T HA 0.065 4.416 4.350 0.002 0.000 0.250 137 T C 0.737 175.507 174.700 0.116 0.000 1.074 137 T CA -0.350 61.797 62.100 0.079 0.000 0.988 137 T CB -0.344 68.609 68.868 0.141 0.000 0.988 137 T HN -0.129 nan 8.240 nan 0.000 0.530 138 T N 5.614 120.219 114.554 0.085 0.000 2.784 138 T HA 0.277 4.629 4.350 0.002 0.000 0.291 138 T C -2.394 172.368 174.700 0.104 0.000 0.942 138 T CA -0.856 61.331 62.100 0.145 0.000 1.161 138 T CB 0.630 69.578 68.868 0.132 0.000 0.885 138 T HN 0.286 nan 8.240 nan 0.000 0.534 139 P HA 0.254 nan 4.420 nan 0.000 0.272 139 P C -0.324 177.017 177.300 0.069 0.000 1.230 139 P CA -0.484 62.667 63.100 0.086 0.000 0.788 139 P CB 0.556 32.310 31.700 0.090 0.000 0.949 140 D N 0.072 120.502 120.400 0.049 0.000 2.344 140 D HA 0.139 4.781 4.640 0.002 0.000 0.244 140 D C 0.386 176.712 176.300 0.044 0.000 1.134 140 D CA 0.018 54.043 54.000 0.042 0.000 0.930 140 D CB -0.007 40.811 40.800 0.031 0.000 1.175 140 D HN 0.306 nan 8.370 nan 0.000 0.437 141 N N -0.171 118.554 118.700 0.042 0.000 2.415 141 N HA 0.323 5.064 4.740 0.002 0.000 0.248 141 N C 0.939 176.471 175.510 0.037 0.000 1.271 141 N CA 0.214 53.287 53.050 0.038 0.000 0.913 141 N CB 0.625 39.134 38.487 0.036 0.000 1.129 141 N HN 0.601 nan 8.380 nan 0.000 0.444 142 G N 0.121 108.943 108.800 0.036 0.000 2.184 142 G HA2 -0.243 3.718 3.960 0.002 0.000 0.206 142 G HA3 -0.243 3.718 3.960 0.002 0.000 0.206 142 G C 0.780 175.721 174.900 0.068 0.000 0.995 142 G CA -0.321 44.810 45.100 0.051 0.000 0.651 142 G HN 0.574 nan 8.290 nan 0.000 0.511 143 R N -0.373 120.160 120.500 0.055 0.000 2.297 143 R HA 0.341 4.682 4.340 0.002 0.000 0.197 143 R C 0.826 177.214 176.300 0.146 0.000 0.943 143 R CA 0.101 56.254 56.100 0.087 0.000 1.038 143 R CB 0.154 30.483 30.300 0.049 0.000 0.957 143 R HN 0.387 nan 8.270 nan 0.000 0.484 144 L N 2.786 124.026 121.223 0.028 0.000 2.375 144 L HA 0.302 4.644 4.340 0.002 0.000 0.271 144 L C -1.923 174.904 176.870 -0.072 0.000 1.107 144 L CA -2.243 52.548 54.840 -0.082 0.000 0.806 144 L CB 0.462 42.299 42.059 -0.370 0.000 1.146 144 L HN -0.140 nan 8.230 nan 0.000 0.447 145 P HA 0.123 nan 4.420 nan 0.000 0.275 145 P C -1.229 176.056 177.300 -0.026 0.000 1.228 145 P CA -0.443 62.445 63.100 -0.353 0.000 0.786 145 P CB 0.777 31.989 31.700 -0.812 0.000 0.927 146 D N 0.640 121.075 120.400 0.058 0.000 2.329 146 D HA 0.293 4.935 4.640 0.002 0.000 0.246 146 D C 0.945 177.222 176.300 -0.039 0.000 1.111 146 D CA -0.353 53.637 54.000 -0.017 0.000 0.941 146 D CB 1.161 41.877 40.800 -0.141 0.000 1.169 146 D HN 0.351 nan 8.370 nan 0.000 0.441 147 A N 0.829 123.660 122.820 0.019 0.000 2.220 147 A HA -0.021 4.301 4.320 0.002 0.000 0.211 147 A C 0.605 178.187 177.584 -0.002 0.000 1.176 147 A CA 0.010 52.047 52.037 0.001 0.000 0.834 147 A CB 0.064 19.008 19.000 -0.092 0.000 0.868 147 A HN 0.478 nan 8.150 nan 0.000 0.488 148 D N -0.134 120.279 120.400 0.022 0.000 2.881 148 D HA 0.352 4.994 4.640 0.002 0.000 0.240 148 D C 0.125 176.408 176.300 -0.028 0.000 1.249 148 D CA 0.133 54.165 54.000 0.054 0.000 0.839 148 D CB 0.103 40.951 40.800 0.080 0.000 1.042 148 D HN 0.090 nan 8.370 nan 0.000 0.475 149 K N 0.037 120.392 120.400 -0.075 0.000 2.149 149 K HA 0.479 4.800 4.320 0.002 0.000 0.241 149 K C -0.693 175.955 176.600 0.081 0.000 1.083 149 K CA -0.779 55.448 56.287 -0.099 0.000 0.885 149 K CB 1.093 33.298 32.500 -0.492 0.000 1.374 149 K HN 0.087 nan 8.250 nan 0.000 0.511 150 D N -1.183 119.308 120.400 0.152 0.000 2.525 150 D HA 0.386 5.027 4.640 0.002 0.000 0.249 150 D C 0.471 176.957 176.300 0.310 0.000 1.072 150 D CA -0.525 53.609 54.000 0.223 0.000 1.067 150 D CB 0.529 41.443 40.800 0.190 0.000 1.282 150 D HN 0.376 nan 8.370 nan 0.000 0.587 151 A N -0.108 122.884 122.820 0.285 0.000 1.958 151 A HA -0.050 4.271 4.320 0.002 0.000 0.221 151 A C 2.032 179.814 177.584 0.331 0.000 1.178 151 A CA 2.539 54.797 52.037 0.368 0.000 0.642 151 A CB -1.643 17.541 19.000 0.305 0.000 0.816 151 A HN 0.690 nan 8.150 nan 0.000 0.453 152 G N -1.946 107.001 108.800 0.245 0.000 2.402 152 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 152 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 152 G C 1.543 176.595 174.900 0.253 0.000 1.162 152 G CA 1.228 46.449 45.100 0.202 0.000 0.777 152 G HN 0.651 nan 8.290 nan 0.000 0.539 153 Y N 1.184 121.594 120.300 0.183 0.000 2.163 153 Y HA -0.102 4.449 4.550 0.002 0.000 0.288 153 Y C 2.777 178.842 175.900 0.275 0.000 1.136 153 Y CA 1.644 59.862 58.100 0.197 0.000 1.147 153 Y CB -0.326 38.231 38.460 0.162 0.000 0.987 153 Y HN 0.021 nan 8.280 nan 0.000 0.509 154 V N 1.240 121.427 119.914 0.454 0.000 2.332 154 V HA -0.343 3.778 4.120 0.002 0.000 0.248 154 V C 2.564 178.965 176.094 0.511 0.000 1.055 154 V CA 2.407 64.992 62.300 0.475 0.000 1.038 154 V CB -0.774 31.341 31.823 0.487 0.000 0.651 154 V HN 0.403 nan 8.190 nan 0.000 0.450 155 R N -0.462 120.295 120.500 0.427 0.000 2.066 155 R HA -0.155 4.186 4.340 0.002 0.000 0.232 155 R C 2.427 178.869 176.300 0.237 0.000 1.131 155 R CA 2.098 58.414 56.100 0.360 0.000 0.955 155 R CB -0.517 29.911 30.300 0.213 0.000 0.851 155 R HN 0.497 nan 8.270 nan 0.000 0.432 156 T N 0.654 115.294 114.554 0.143 0.000 2.708 156 T HA -0.169 4.182 4.350 0.002 0.000 0.266 156 T C 1.310 176.005 174.700 -0.009 0.000 1.037 156 T CA 1.590 63.720 62.100 0.050 0.000 1.146 156 T CB -0.389 68.492 68.868 0.022 0.000 0.865 156 T HN 0.281 nan 8.240 nan 0.000 0.435 157 F N 1.159 120.982 119.950 -0.212 0.000 2.043 157 F HA -0.134 4.395 4.527 0.002 0.000 0.297 157 F C 1.703 177.385 175.800 -0.196 0.000 1.121 157 F CA 1.435 59.248 58.000 -0.313 0.000 1.199 157 F CB -0.539 38.119 39.000 -0.570 0.000 0.968 157 F HN 0.105 nan 8.300 nan 0.000 0.478 158 F N 0.399 120.402 119.950 0.087 0.000 2.546 158 F HA -0.135 4.394 4.527 0.002 0.000 0.298 158 F C 2.351 178.127 175.800 -0.040 0.000 1.120 158 F CA 0.894 58.922 58.000 0.045 0.000 1.456 158 F CB -0.712 38.411 39.000 0.206 0.000 1.088 158 F HN 0.109 nan 8.300 nan 0.000 0.572 159 Q N 0.368 120.222 119.800 0.089 0.000 2.172 159 Q HA -0.115 4.226 4.340 0.002 0.000 0.200 159 Q C 2.282 178.236 176.000 -0.077 0.000 0.964 159 Q CA 1.043 56.870 55.803 0.040 0.000 0.855 159 Q CB -0.384 28.375 28.738 0.035 0.000 0.918 159 Q HN 0.318 nan 8.270 nan 0.000 0.444 160 R N -0.339 120.027 120.500 -0.223 0.000 2.241 160 R HA -0.017 4.324 4.340 0.002 0.000 0.224 160 R C 0.987 177.133 176.300 -0.256 0.000 1.101 160 R CA 0.644 56.545 56.100 -0.330 0.000 0.995 160 R CB 0.073 30.104 30.300 -0.449 0.000 0.870 160 R HN 0.235 nan 8.270 nan 0.000 0.463 161 L N 0.255 121.445 121.223 -0.055 0.000 2.769 161 L HA 0.176 4.517 4.340 0.002 0.000 0.240 161 L C 0.027 177.093 176.870 0.326 0.000 1.163 161 L CA -0.270 54.737 54.840 0.279 0.000 0.962 161 L CB 0.159 42.403 42.059 0.308 0.000 1.258 161 L HN 0.172 nan 8.230 nan 0.000 0.513 162 N N 0.651 119.460 118.700 0.181 0.000 2.741 162 N HA -0.142 4.600 4.740 0.002 0.000 0.250 162 N C -0.255 175.345 175.510 0.150 0.000 1.115 162 N CA 0.930 54.076 53.050 0.160 0.000 0.724 162 N CB -0.377 38.231 38.487 0.203 0.000 1.090 162 N HN 0.215 nan 8.380 nan 0.000 0.558 163 M N 0.873 120.585 119.600 0.188 0.000 2.300 163 M HA 0.251 4.732 4.480 0.002 0.000 0.348 163 M C 0.941 177.316 176.300 0.126 0.000 1.151 163 M CA -0.513 54.879 55.300 0.153 0.000 1.046 163 M CB 1.379 34.099 32.600 0.200 0.000 1.647 163 M HN 0.166 nan 8.290 nan 0.000 0.451 164 N N 1.270 120.021 118.700 0.085 0.000 2.495 164 N HA 0.219 4.960 4.740 0.002 0.000 0.294 164 N C 0.155 175.729 175.510 0.107 0.000 1.276 164 N CA -0.367 52.737 53.050 0.090 0.000 0.973 164 N CB 0.306 38.833 38.487 0.066 0.000 1.143 164 N HN 0.363 nan 8.380 nan 0.000 0.589 165 D N -0.835 119.648 120.400 0.139 0.000 2.117 165 D HA -0.171 4.470 4.640 0.002 0.000 0.197 165 D C 1.765 178.170 176.300 0.176 0.000 0.987 165 D CA 1.253 55.404 54.000 0.251 0.000 0.829 165 D CB -0.200 40.718 40.800 0.197 0.000 0.961 165 D HN 0.696 nan 8.370 nan 0.000 0.460 166 R N 1.166 121.733 120.500 0.112 0.000 2.092 166 R HA -0.099 4.242 4.340 0.002 0.000 0.231 166 R C 1.749 178.115 176.300 0.111 0.000 1.119 166 R CA 1.228 57.395 56.100 0.111 0.000 0.970 166 R CB -0.018 30.340 30.300 0.096 0.000 0.864 166 R HN 0.145 nan 8.270 nan 0.000 0.440 167 E N 0.221 120.452 120.200 0.051 0.000 2.072 167 E HA -0.134 4.218 4.350 0.002 0.000 0.191 167 E C 2.044 178.576 176.600 -0.113 0.000 0.985 167 E CA 1.506 57.904 56.400 -0.004 0.000 0.801 167 E CB 0.036 29.728 29.700 -0.013 0.000 0.750 167 E HN 0.140 nan 8.360 nan 0.000 0.452 168 V N 1.022 120.808 119.914 -0.214 0.000 2.343 168 V HA -0.231 3.890 4.120 0.002 0.000 0.247 168 V C 2.307 178.205 176.094 -0.326 0.000 1.051 168 V CA 1.387 63.385 62.300 -0.504 0.000 1.036 168 V CB -0.374 31.156 31.823 -0.488 0.000 0.654 168 V HN 0.142 nan 8.190 nan 0.000 0.451 169 V N 0.228 120.071 119.914 -0.118 0.000 2.515 169 V HA -0.193 3.929 4.120 0.002 0.000 0.250 169 V C 2.658 178.909 176.094 0.262 0.000 1.058 169 V CA 1.716 64.040 62.300 0.039 0.000 1.064 169 V CB -1.095 30.797 31.823 0.115 0.000 0.675 169 V HN 0.543 nan 8.190 nan 0.000 0.461 170 A N 0.104 123.100 122.820 0.293 0.000 1.858 170 A HA -0.156 4.165 4.320 0.002 0.000 0.216 170 A C 2.227 180.049 177.584 0.396 0.000 1.190 170 A CA 1.776 54.043 52.037 0.383 0.000 0.617 170 A CB -0.606 18.553 19.000 0.266 0.000 0.827 170 A HN 0.464 nan 8.150 nan 0.000 0.443 171 L N -1.830 119.447 121.223 0.091 0.000 2.043 171 L HA -0.247 4.095 4.340 0.002 0.000 0.212 171 L C 2.777 179.552 176.870 -0.158 0.000 1.075 171 L CA 1.885 56.716 54.840 -0.016 0.000 0.752 171 L CB -0.427 41.480 42.059 -0.254 0.000 0.891 171 L HN 0.416 nan 8.230 nan 0.000 0.432 172 M N 0.020 119.410 119.600 -0.350 0.000 2.267 172 M HA -0.106 4.376 4.480 0.002 0.000 0.263 172 M C 1.847 177.464 176.300 -1.139 0.000 1.063 172 M CA 1.419 56.285 55.300 -0.724 0.000 1.090 172 M CB -0.596 31.660 32.600 -0.574 0.000 1.392 172 M HN 0.178 nan 8.290 nan 0.000 0.422 173 G N -1.204 107.175 108.800 -0.701 0.000 2.708 173 G HA2 0.062 4.023 3.960 0.002 0.000 0.210 173 G HA3 0.062 4.023 3.960 0.002 0.000 0.210 173 G C 1.341 175.743 174.900 -0.831 0.000 1.141 173 G CA 0.666 45.142 45.100 -1.041 0.000 0.788 173 G HN 0.593 nan 8.290 nan 0.000 0.531 174 A N -0.326 122.087 122.820 -0.679 0.000 2.167 174 A HA 0.108 4.429 4.320 0.002 0.000 0.214 174 A C 1.706 178.944 177.584 -0.577 0.000 1.151 174 A CA 0.539 52.266 52.037 -0.517 0.000 0.735 174 A CB -0.534 18.323 19.000 -0.239 0.000 0.802 174 A HN 0.584 nan 8.150 nan 0.000 0.467 175 H N -0.856 117.538 119.070 -1.126 0.000 2.561 175 H HA 0.021 4.578 4.556 0.002 0.000 0.278 175 H C 2.172 176.898 175.328 -1.002 0.000 1.014 175 H CA 0.247 55.352 56.048 -1.571 0.000 1.211 175 H CB 0.209 28.716 29.762 -2.092 0.000 1.365 175 H HN 0.593 nan 8.280 nan 0.000 0.594 176 A N 0.816 123.315 122.820 -0.535 0.000 2.119 176 A HA 0.015 4.337 4.320 0.002 0.000 0.217 176 A C 0.898 178.409 177.584 -0.123 0.000 1.153 176 A CA 0.367 52.263 52.037 -0.235 0.000 0.692 176 A CB -0.127 18.672 19.000 -0.336 0.000 0.799 176 A HN 0.174 nan 8.150 nan 0.000 0.458 177 L N -1.064 120.061 121.223 -0.163 0.000 2.325 177 L HA 0.600 4.941 4.340 0.002 0.000 0.279 177 L C 1.244 178.199 176.870 0.141 0.000 1.054 177 L CA 0.042 54.874 54.840 -0.013 0.000 0.804 177 L CB 0.870 42.916 42.059 -0.021 0.000 1.200 177 L HN 0.516 nan 8.230 nan 0.000 0.436 178 G N 2.416 111.313 108.800 0.163 0.000 2.552 178 G HA2 -0.241 3.721 3.960 0.002 0.000 0.265 178 G HA3 -0.241 3.721 3.960 0.002 0.000 0.265 178 G C -0.604 174.454 174.900 0.262 0.000 1.234 178 G CA 0.420 45.651 45.100 0.218 0.000 0.944 178 G HN 1.087 nan 8.290 nan 0.000 0.568 179 K N -2.170 118.350 120.400 0.200 0.000 2.735 179 K HA 0.640 4.961 4.320 0.002 0.000 0.295 179 K C -0.319 176.041 176.600 -0.401 0.000 1.052 179 K CA -0.080 56.092 56.287 -0.193 0.000 0.853 179 K CB 0.689 33.025 32.500 -0.273 0.000 1.535 179 K HN 1.488 nan 8.250 nan 0.000 0.383 180 T N -0.942 113.232 114.554 -0.634 0.000 2.918 180 T HA 0.532 4.883 4.350 0.002 0.000 0.283 180 T C -0.748 173.696 174.700 -0.426 0.000 1.001 180 T CA -0.449 61.445 62.100 -0.343 0.000 1.041 180 T CB 0.634 69.350 68.868 -0.253 0.000 1.028 180 T HN 0.618 nan 8.240 nan 0.000 0.511 181 H N 0.804 119.867 119.070 -0.012 0.000 2.840 181 H HA 0.427 4.984 4.556 0.002 0.000 0.340 181 H C 0.584 175.911 175.328 -0.001 0.000 1.004 181 H CA -0.886 55.152 56.048 -0.017 0.000 1.288 181 H CB 1.500 31.256 29.762 -0.011 0.000 1.607 181 H HN 0.485 nan 8.280 nan 0.000 0.522 182 L N 2.724 123.994 121.223 0.079 0.000 2.021 182 L HA -0.293 4.048 4.340 0.002 0.000 0.215 182 L C 2.430 179.316 176.870 0.027 0.000 1.074 182 L CA 2.686 57.539 54.840 0.022 0.000 0.760 182 L CB -0.519 41.529 42.059 -0.018 0.000 0.889 182 L HN 0.824 nan 8.230 nan 0.000 0.433 183 K N -1.182 119.246 120.400 0.046 0.000 2.148 183 K HA -0.132 4.189 4.320 0.002 0.000 0.204 183 K C 1.789 178.410 176.600 0.035 0.000 1.050 183 K CA 1.733 58.038 56.287 0.028 0.000 0.942 183 K CB -0.966 31.547 32.500 0.022 0.000 0.724 183 K HN 0.556 nan 8.250 nan 0.000 0.446 184 N N 0.187 118.926 118.700 0.065 0.000 2.176 184 N HA -0.073 4.668 4.740 0.002 0.000 0.187 184 N C 1.925 177.492 175.510 0.095 0.000 1.043 184 N CA 2.244 55.334 53.050 0.067 0.000 0.851 184 N CB 0.071 38.602 38.487 0.073 0.000 1.018 184 N HN 0.559 nan 8.380 nan 0.000 0.436 185 S N -2.108 113.676 115.700 0.141 0.000 2.540 185 S HA 0.418 4.890 4.470 0.002 0.000 0.222 185 S C 1.198 175.863 174.600 0.109 0.000 1.008 185 S CA 0.298 58.605 58.200 0.179 0.000 0.939 185 S CB 1.045 64.431 63.200 0.311 0.000 0.865 185 S HN 0.451 nan 8.310 nan 0.000 0.499 186 G N 0.301 109.096 108.800 -0.009 0.000 2.141 186 G HA2 -0.215 3.747 3.960 0.002 0.000 0.231 186 G HA3 -0.215 3.747 3.960 0.002 0.000 0.231 186 G C -0.335 174.242 174.900 -0.539 0.000 0.984 186 G CA 0.042 45.006 45.100 -0.226 0.000 0.660 186 G HN 0.539 nan 8.290 nan 0.000 0.525 187 Y N -0.585 119.700 120.300 -0.024 0.000 2.512 187 Y HA 0.719 5.270 4.550 0.002 0.000 0.348 187 Y C -0.007 175.827 175.900 -0.110 0.000 0.990 187 Y CA -1.227 56.831 58.100 -0.070 0.000 1.033 187 Y CB 2.309 40.718 38.460 -0.084 0.000 1.259 187 Y HN 0.101 nan 8.280 nan 0.000 0.461 188 E N 1.126 121.330 120.200 0.006 0.000 2.263 188 E HA 0.717 5.069 4.350 0.002 0.000 0.268 188 E C -0.597 175.918 176.600 -0.142 0.000 0.884 188 E CA -0.387 55.961 56.400 -0.086 0.000 0.766 188 E CB 1.760 31.416 29.700 -0.072 0.000 1.196 188 E HN 0.903 nan 8.360 nan 0.000 0.416 189 G N 3.828 112.485 108.800 -0.237 0.000 2.375 189 G HA2 0.118 4.079 3.960 0.002 0.000 0.663 189 G HA3 0.118 4.079 3.960 0.002 0.000 0.663 189 G C -3.102 171.565 174.900 -0.388 0.000 1.391 189 G CA -0.559 44.400 45.100 -0.234 0.000 0.949 189 G HN 0.470 nan 8.290 nan 0.000 0.646 190 P HA 0.378 nan 4.420 nan 0.000 0.285 190 P C 0.337 177.567 177.300 -0.116 0.000 1.269 190 P CA -0.666 62.330 63.100 -0.173 0.000 0.844 190 P CB 1.050 32.757 31.700 0.012 0.000 1.094 191 W N 0.551 121.844 121.300 -0.011 0.000 3.197 191 W HA 0.285 4.946 4.660 0.002 0.000 0.274 191 W C 0.780 177.150 176.519 -0.249 0.000 1.297 191 W CA 0.419 57.767 57.345 0.004 0.000 1.662 191 W CB 0.643 30.138 29.460 0.058 0.000 1.106 191 W HN 0.515 nan 8.180 nan 0.000 0.663 192 G N -1.382 107.282 108.800 -0.226 0.000 2.490 192 G HA2 0.385 4.346 3.960 0.002 0.000 0.308 192 G HA3 0.385 4.346 3.960 0.002 0.000 0.308 192 G C 0.018 174.682 174.900 -0.393 0.000 1.286 192 G CA -0.013 44.598 45.100 -0.816 0.000 0.825 192 G HN -0.135 nan 8.290 nan 0.000 0.479 193 A N -0.751 121.906 122.820 -0.272 0.000 1.887 193 A HA 0.620 4.942 4.320 0.002 0.000 0.212 193 A C 1.806 179.404 177.584 0.023 0.000 1.198 193 A CA 1.947 54.000 52.037 0.026 0.000 0.628 193 A CB -0.543 18.528 19.000 0.119 0.000 0.847 193 A HN 1.973 nan 8.150 nan 0.000 0.449 194 A N 1.644 124.462 122.820 -0.003 0.000 3.015 194 A HA 0.366 4.687 4.320 0.002 0.000 0.293 194 A C 0.477 178.068 177.584 0.011 0.000 1.572 194 A CA -0.158 51.889 52.037 0.016 0.000 1.274 194 A CB -0.819 18.189 19.000 0.014 0.000 1.156 194 A HN 0.553 nan 8.150 nan 0.000 0.562 195 N N 0.933 119.649 118.700 0.027 0.000 2.449 195 N HA -0.072 4.669 4.740 0.002 0.000 0.191 195 N C -0.053 175.485 175.510 0.046 0.000 1.161 195 N CA 0.511 53.584 53.050 0.039 0.000 0.863 195 N CB -0.117 38.409 38.487 0.065 0.000 0.980 195 N HN 0.557 nan 8.380 nan 0.000 0.458 196 N N -1.102 117.625 118.700 0.046 0.000 2.475 196 N HA 0.108 4.850 4.740 0.002 0.000 0.272 196 N C -1.158 174.392 175.510 0.066 0.000 1.482 196 N CA -0.707 52.377 53.050 0.057 0.000 0.863 196 N CB 0.149 38.672 38.487 0.060 0.000 1.400 196 N HN 0.021 nan 8.380 nan 0.000 0.489 197 V N -0.428 119.525 119.914 0.065 0.000 2.686 197 V HA 0.606 4.728 4.120 0.002 0.000 0.306 197 V C -1.430 174.728 176.094 0.106 0.000 1.065 197 V CA -1.061 61.296 62.300 0.096 0.000 0.894 197 V CB 1.574 33.450 31.823 0.089 0.000 1.004 197 V HN 0.106 nan 8.190 nan 0.000 0.424 198 F N 6.863 126.807 119.950 -0.011 0.000 2.462 198 F HA 0.640 5.168 4.527 0.002 0.000 0.360 198 F C 0.718 176.621 175.800 0.171 0.000 1.134 198 F CA 1.311 59.291 58.000 -0.033 0.000 1.148 198 F CB 0.620 39.486 39.000 -0.224 0.000 1.147 198 F HN 0.918 nan 8.300 nan 0.000 0.550 199 T N 1.228 115.747 114.554 -0.058 0.000 2.754 199 T HA 0.226 4.577 4.350 0.002 0.000 0.296 199 T C 0.259 175.024 174.700 0.108 0.000 1.205 199 T CA -0.745 61.463 62.100 0.180 0.000 1.009 199 T CB 1.187 70.108 68.868 0.087 0.000 1.368 199 T HN 0.403 nan 8.240 nan 0.000 0.509 200 N N -0.246 118.541 118.700 0.145 0.000 2.434 200 N HA 0.017 4.758 4.740 0.002 0.000 0.196 200 N C 1.056 176.554 175.510 -0.020 0.000 1.183 200 N CA 0.375 53.451 53.050 0.043 0.000 0.849 200 N CB -0.367 38.193 38.487 0.122 0.000 0.992 200 N HN 0.834 nan 8.380 nan 0.000 0.460 201 E N 0.256 120.424 120.200 -0.053 0.000 2.136 201 E HA -0.297 4.054 4.350 0.002 0.000 0.202 201 E C 1.157 177.697 176.600 -0.100 0.000 1.019 201 E CA 1.257 57.618 56.400 -0.065 0.000 0.819 201 E CB -0.277 29.375 29.700 -0.079 0.000 0.739 201 E HN 0.462 nan 8.360 nan 0.000 0.458 202 F N 0.254 119.966 119.950 -0.397 0.000 2.091 202 F HA -0.309 4.219 4.527 0.002 0.000 0.299 202 F C 1.761 177.302 175.800 -0.431 0.000 1.103 202 F CA 2.006 59.701 58.000 -0.508 0.000 1.228 202 F CB -0.496 38.011 39.000 -0.822 0.000 0.984 202 F HN 0.101 nan 8.300 nan 0.000 0.477 203 Y N 0.243 120.460 120.300 -0.138 0.000 2.200 203 Y HA -0.174 4.378 4.550 0.002 0.000 0.290 203 Y C 2.377 178.186 175.900 -0.150 0.000 1.137 203 Y CA 1.463 59.447 58.100 -0.194 0.000 1.163 203 Y CB -1.146 37.254 38.460 -0.100 0.000 0.988 203 Y HN 0.062 nan 8.280 nan 0.000 0.518 204 L N -0.105 121.144 121.223 0.043 0.000 2.012 204 L HA -0.287 4.055 4.340 0.002 0.000 0.210 204 L C 2.112 179.002 176.870 0.032 0.000 1.073 204 L CA 1.536 56.395 54.840 0.031 0.000 0.748 204 L CB -0.618 41.456 42.059 0.026 0.000 0.891 204 L HN 0.241 nan 8.230 nan 0.000 0.431 205 N N -0.152 118.557 118.700 0.015 0.000 2.120 205 N HA -0.175 4.567 4.740 0.002 0.000 0.188 205 N C 1.718 177.427 175.510 0.332 0.000 1.024 205 N CA 1.037 54.174 53.050 0.145 0.000 0.852 205 N CB -0.413 38.167 38.487 0.154 0.000 1.003 205 N HN 0.115 nan 8.380 nan 0.000 0.424 206 L N 0.745 122.014 121.223 0.078 0.000 2.083 206 L HA 0.020 4.362 4.340 0.002 0.000 0.209 206 L C 1.823 178.795 176.870 0.170 0.000 1.083 206 L CA 1.259 56.133 54.840 0.057 0.000 0.752 206 L CB -0.373 41.434 42.059 -0.420 0.000 0.899 206 L HN 0.142 nan 8.230 nan 0.000 0.433 207 L N -1.499 119.769 121.223 0.076 0.000 2.270 207 L HA -0.045 4.296 4.340 0.002 0.000 0.210 207 L C 1.724 178.646 176.870 0.087 0.000 1.104 207 L CA 0.923 55.802 54.840 0.065 0.000 0.804 207 L CB -0.353 41.719 42.059 0.022 0.000 0.937 207 L HN 0.344 nan 8.230 nan 0.000 0.450 208 N N -1.378 117.374 118.700 0.086 0.000 2.405 208 N HA 0.010 4.752 4.740 0.002 0.000 0.175 208 N C 0.288 175.774 175.510 -0.040 0.000 1.051 208 N CA -0.060 53.008 53.050 0.030 0.000 0.899 208 N CB 0.541 39.039 38.487 0.018 0.000 1.000 208 N HN 0.203 nan 8.380 nan 0.000 0.451 209 E N 1.089 121.218 120.200 -0.118 0.000 2.312 209 E HA 0.063 4.414 4.350 0.002 0.000 0.259 209 E C -0.896 175.416 176.600 -0.481 0.000 1.122 209 E CA -0.125 56.001 56.400 -0.457 0.000 0.922 209 E CB 1.004 30.079 29.700 -1.042 0.000 1.109 209 E HN 0.042 nan 8.360 nan 0.000 0.442 210 D N 1.051 121.177 120.400 -0.457 0.000 2.473 210 D HA 0.165 4.807 4.640 0.002 0.000 0.226 210 D C -1.276 174.902 176.300 -0.204 0.000 1.089 210 D CA -0.457 53.423 54.000 -0.200 0.000 0.883 210 D CB -0.001 40.738 40.800 -0.101 0.000 1.029 210 D HN 0.180 nan 8.370 nan 0.000 0.517 211 W N 3.581 124.970 121.300 0.147 0.000 2.316 211 W HA 0.431 5.092 4.660 0.002 0.000 0.311 211 W C 0.364 177.061 176.519 0.297 0.000 1.217 211 W CA -1.006 56.474 57.345 0.225 0.000 1.199 211 W CB 1.021 30.631 29.460 0.250 0.000 1.202 211 W HN 0.037 nan 8.180 nan 0.000 0.528 212 K N 2.825 123.498 120.400 0.454 0.000 2.323 212 K HA 0.406 4.727 4.320 0.002 0.000 0.259 212 K C -1.086 175.506 176.600 -0.014 0.000 0.947 212 K CA -0.871 55.543 56.287 0.212 0.000 0.819 212 K CB 1.194 33.743 32.500 0.081 0.000 1.109 212 K HN 0.393 nan 8.250 nan 0.000 0.429 213 L N 2.576 123.576 121.223 -0.372 0.000 2.367 213 L HA 0.345 4.686 4.340 0.002 0.000 0.275 213 L C -0.596 176.015 176.870 -0.432 0.000 1.129 213 L CA 0.961 55.270 54.840 -0.884 0.000 0.839 213 L CB 0.299 41.572 42.059 -1.310 0.000 1.133 213 L HN 0.695 nan 8.230 nan 0.000 0.453 214 E N 3.281 123.251 120.200 -0.383 0.000 2.445 214 E HA 0.408 4.759 4.350 0.002 0.000 0.279 214 E C -1.363 175.119 176.600 -0.196 0.000 1.018 214 E CA -1.057 55.211 56.400 -0.220 0.000 0.816 214 E CB 1.756 31.371 29.700 -0.142 0.000 1.356 214 E HN 0.477 nan 8.360 nan 0.000 0.462 215 K N 1.324 121.640 120.400 -0.141 0.000 2.110 215 K HA 0.317 4.638 4.320 0.002 0.000 0.263 215 K C -0.359 176.177 176.600 -0.105 0.000 0.975 215 K CA -0.611 55.603 56.287 -0.121 0.000 0.895 215 K CB 0.962 33.400 32.500 -0.103 0.000 1.060 215 K HN 0.444 nan 8.250 nan 0.000 0.448 216 N N -0.154 118.477 118.700 -0.115 0.000 2.671 216 N HA 0.114 4.856 4.740 0.002 0.000 0.303 216 N C 0.146 175.591 175.510 -0.108 0.000 1.277 216 N CA -0.511 52.474 53.050 -0.108 0.000 0.933 216 N CB 0.371 38.786 38.487 -0.119 0.000 1.190 216 N HN 0.330 nan 8.380 nan 0.000 0.600 217 D N -0.889 119.454 120.400 -0.096 0.000 2.311 217 D HA -0.095 4.547 4.640 0.002 0.000 0.212 217 D C 0.915 177.158 176.300 -0.094 0.000 0.972 217 D CA 1.213 55.163 54.000 -0.083 0.000 0.887 217 D CB -0.198 40.563 40.800 -0.065 0.000 0.915 217 D HN 0.680 nan 8.370 nan 0.000 0.497 218 A N 0.214 122.955 122.820 -0.132 0.000 2.275 218 A HA 0.002 4.324 4.320 0.002 0.000 0.212 218 A C 0.896 178.396 177.584 -0.140 0.000 1.201 218 A CA -0.020 51.933 52.037 -0.141 0.000 0.843 218 A CB -0.289 18.590 19.000 -0.202 0.000 0.873 218 A HN 0.278 nan 8.150 nan 0.000 0.492 219 N N -0.490 118.131 118.700 -0.132 0.000 2.815 219 N HA -0.128 4.613 4.740 0.002 0.000 0.249 219 N C -1.252 174.181 175.510 -0.129 0.000 1.114 219 N CA 0.342 53.325 53.050 -0.112 0.000 0.717 219 N CB -0.882 37.555 38.487 -0.083 0.000 1.074 219 N HN 0.514 nan 8.380 nan 0.000 0.555 220 N N 0.953 119.544 118.700 -0.183 0.000 2.335 220 N HA 0.300 5.042 4.740 0.002 0.000 0.304 220 N C -0.823 174.611 175.510 -0.128 0.000 1.135 220 N CA -0.226 52.710 53.050 -0.190 0.000 0.817 220 N CB 1.265 39.479 38.487 -0.454 0.000 1.294 220 N HN 0.178 nan 8.380 nan 0.000 0.497 221 E N 0.790 120.963 120.200 -0.044 0.000 2.277 221 E HA 0.284 4.636 4.350 0.002 0.000 0.274 221 E C -0.394 176.225 176.600 0.031 0.000 1.022 221 E CA -0.455 55.901 56.400 -0.072 0.000 0.853 221 E CB 1.222 30.841 29.700 -0.135 0.000 1.086 221 E HN 0.459 nan 8.360 nan 0.000 0.397 222 Q N 1.042 120.773 119.800 -0.115 0.000 2.435 222 Q HA 0.356 4.698 4.340 0.002 0.000 0.282 222 Q C -1.572 174.242 176.000 -0.309 0.000 1.020 222 Q CA -1.000 54.762 55.803 -0.069 0.000 0.820 222 Q CB 0.912 29.736 28.738 0.143 0.000 1.436 222 Q HN 0.421 nan 8.270 nan 0.000 0.395 223 W N 1.677 122.932 121.300 -0.075 0.000 2.331 223 W HA 0.400 5.061 4.660 0.002 0.000 0.306 223 W C -0.634 175.997 176.519 0.186 0.000 1.162 223 W CA 0.183 57.488 57.345 -0.065 0.000 1.232 223 W CB 1.090 30.332 29.460 -0.364 0.000 1.235 223 W HN 0.439 nan 8.180 nan 0.000 0.479 224 D N 1.651 122.287 120.400 0.393 0.000 2.248 224 D HA 0.342 4.984 4.640 0.002 0.000 0.246 224 D C -0.334 176.153 176.300 0.311 0.000 1.027 224 D CA -0.374 53.824 54.000 0.330 0.000 0.853 224 D CB 2.076 42.939 40.800 0.106 0.000 1.243 224 D HN 0.213 nan 8.370 nan 0.000 0.462 225 S N -0.226 115.541 115.700 0.112 0.000 2.607 225 S HA 0.558 5.030 4.470 0.002 0.000 0.303 225 S C 1.043 175.500 174.600 -0.237 0.000 1.086 225 S CA -0.342 57.702 58.200 -0.260 0.000 0.995 225 S CB 1.822 64.533 63.200 -0.816 0.000 1.084 225 S HN 0.414 nan 8.310 nan 0.000 0.507 226 K N 1.486 121.726 120.400 -0.266 0.000 2.097 226 K HA -0.003 4.319 4.320 0.002 0.000 0.206 226 K C 2.057 178.481 176.600 -0.294 0.000 1.049 226 K CA 2.274 58.428 56.287 -0.222 0.000 0.933 226 K CB -1.643 30.748 32.500 -0.182 0.000 0.717 226 K HN 0.755 nan 8.250 nan 0.000 0.442 227 S N -0.875 114.555 115.700 -0.451 0.000 2.537 227 S HA 0.255 4.726 4.470 0.002 0.000 0.240 227 S C 1.642 175.798 174.600 -0.741 0.000 0.981 227 S CA 0.686 58.501 58.200 -0.642 0.000 0.948 227 S CB -0.164 62.502 63.200 -0.890 0.000 0.759 227 S HN 1.402 nan 8.310 nan 0.000 0.531 228 G N 0.000 108.489 108.800 -0.518 0.000 2.144 228 G HA2 -0.215 3.746 3.960 0.002 0.000 0.218 228 G HA3 -0.215 3.746 3.960 0.002 0.000 0.218 228 G C -0.189 174.626 174.900 -0.141 0.000 0.988 228 G CA -0.244 44.679 45.100 -0.295 0.000 0.659 228 G HN 0.415 nan 8.290 nan 0.000 0.522 229 Y N -0.388 119.915 120.300 0.006 0.000 2.480 229 Y HA 0.878 5.429 4.550 0.002 0.000 0.323 229 Y C 0.559 176.621 175.900 0.270 0.000 1.267 229 Y CA -1.198 56.970 58.100 0.115 0.000 1.336 229 Y CB 0.988 39.569 38.460 0.202 0.000 1.361 229 Y HN 0.428 nan 8.280 nan 0.000 0.518 230 M N 0.549 120.419 119.600 0.450 0.000 2.618 230 M HA 0.796 5.278 4.480 0.002 0.000 0.281 230 M C -1.772 174.563 176.300 0.057 0.000 1.267 230 M CA -1.176 54.293 55.300 0.283 0.000 0.845 230 M CB 2.309 34.926 32.600 0.030 0.000 1.732 230 M HN 0.360 nan 8.290 nan 0.000 0.461 231 M N 2.322 121.901 119.600 -0.034 0.000 2.322 231 M HA 0.524 5.005 4.480 0.002 0.000 0.286 231 M C -1.451 174.913 176.300 0.107 0.000 1.111 231 M CA -0.330 54.952 55.300 -0.030 0.000 0.941 231 M CB 2.137 34.492 32.600 -0.410 0.000 1.671 231 M HN 0.919 nan 8.290 nan 0.000 0.470 232 L N 3.473 124.794 121.223 0.163 0.000 2.466 232 L HA 0.230 4.571 4.340 0.002 0.000 0.257 232 L C -1.224 175.771 176.870 0.209 0.000 1.189 232 L CA -1.412 53.455 54.840 0.044 0.000 0.813 232 L CB 0.166 42.224 42.059 -0.002 0.000 1.118 232 L HN 0.425 nan 8.230 nan 0.000 0.471 233 P HA -0.165 nan 4.420 nan 0.000 0.216 233 P C 1.469 178.919 177.300 0.250 0.000 1.150 233 P CA 1.561 64.860 63.100 0.331 0.000 0.843 233 P CB -0.066 31.777 31.700 0.239 0.000 0.787 234 T N -3.649 111.010 114.554 0.175 0.000 2.821 234 T HA -0.130 4.222 4.350 0.002 0.000 0.267 234 T C 1.479 176.280 174.700 0.167 0.000 1.046 234 T CA 1.261 63.468 62.100 0.177 0.000 1.139 234 T CB -0.993 67.980 68.868 0.176 0.000 0.871 234 T HN 0.062 nan 8.240 nan 0.000 0.454 235 D N 0.312 120.835 120.400 0.206 0.000 2.097 235 D HA -0.074 4.567 4.640 0.002 0.000 0.197 235 D C 1.806 178.126 176.300 0.033 0.000 0.984 235 D CA 1.128 55.259 54.000 0.218 0.000 0.826 235 D CB -0.506 40.510 40.800 0.360 0.000 0.973 235 D HN 0.386 nan 8.370 nan 0.000 0.460 236 Y N 2.125 122.310 120.300 -0.191 0.000 2.207 236 Y HA -0.277 4.274 4.550 0.002 0.000 0.287 236 Y C 2.599 178.351 175.900 -0.247 0.000 1.156 236 Y CA 1.685 59.527 58.100 -0.431 0.000 1.182 236 Y CB -0.476 37.542 38.460 -0.737 0.000 0.979 236 Y HN -0.040 nan 8.280 nan 0.000 0.521 237 S N -0.176 115.511 115.700 -0.023 0.000 2.420 237 S HA -0.226 4.245 4.470 0.002 0.000 0.237 237 S C 1.890 176.495 174.600 0.009 0.000 1.023 237 S CA 1.585 59.803 58.200 0.030 0.000 0.991 237 S CB -0.990 62.310 63.200 0.167 0.000 0.792 237 S HN 0.554 nan 8.310 nan 0.000 0.488 238 L N 1.067 122.259 121.223 -0.053 0.000 2.450 238 L HA 0.060 4.401 4.340 0.002 0.000 0.224 238 L C 2.236 179.066 176.870 -0.066 0.000 1.149 238 L CA 1.185 56.015 54.840 -0.017 0.000 0.816 238 L CB -0.720 41.295 42.059 -0.073 0.000 0.932 238 L HN 0.588 nan 8.230 nan 0.000 0.449 239 I N -4.994 115.415 120.570 -0.268 0.000 4.070 239 I HA 0.010 4.181 4.170 0.002 0.000 0.328 239 I C 1.885 177.852 176.117 -0.250 0.000 1.298 239 I CA 0.159 61.285 61.300 -0.290 0.000 1.173 239 I CB -0.063 37.680 38.000 -0.428 0.000 1.051 239 I HN 0.158 nan 8.210 nan 0.000 0.409 240 Q N 1.414 121.072 119.800 -0.235 0.000 2.163 240 Q HA 0.037 4.378 4.340 0.002 0.000 0.198 240 Q C 0.594 176.568 176.000 -0.043 0.000 0.954 240 Q CA 0.743 56.469 55.803 -0.129 0.000 0.851 240 Q CB 0.138 28.830 28.738 -0.077 0.000 0.928 240 Q HN 0.492 nan 8.270 nan 0.000 0.459 241 D N 0.587 120.990 120.400 0.005 0.000 2.264 241 D HA 0.042 4.684 4.640 0.002 0.000 0.250 241 D C -1.855 174.428 176.300 -0.027 0.000 1.113 241 D CA -2.129 51.863 54.000 -0.012 0.000 0.871 241 D CB 1.664 42.439 40.800 -0.041 0.000 1.167 241 D HN -0.133 nan 8.370 nan 0.000 0.447 242 P HA -0.142 nan 4.420 nan 0.000 0.215 242 P C 1.242 178.506 177.300 -0.061 0.000 1.153 242 P CA 1.024 64.091 63.100 -0.055 0.000 0.853 242 P CB 0.309 31.976 31.700 -0.056 0.000 0.788 243 K N -1.727 118.609 120.400 -0.107 0.000 2.031 243 K HA -0.089 4.233 4.320 0.002 0.000 0.205 243 K C 2.378 178.969 176.600 -0.015 0.000 1.049 243 K CA 1.150 57.372 56.287 -0.108 0.000 0.939 243 K CB -1.583 30.805 32.500 -0.187 0.000 0.717 243 K HN 0.174 nan 8.250 nan 0.000 0.438 244 Y N 0.934 121.210 120.300 -0.040 0.000 2.145 244 Y HA -0.039 4.512 4.550 0.002 0.000 0.286 244 Y C 2.172 178.028 175.900 -0.072 0.000 1.145 244 Y CA 0.347 58.421 58.100 -0.043 0.000 1.148 244 Y CB -0.943 37.506 38.460 -0.019 0.000 0.981 244 Y HN 0.044 nan 8.280 nan 0.000 0.507 245 L N -0.067 121.204 121.223 0.081 0.000 2.043 245 L HA -0.269 4.073 4.340 0.002 0.000 0.212 245 L C 2.248 179.086 176.870 -0.054 0.000 1.075 245 L CA 2.501 57.334 54.840 -0.012 0.000 0.752 245 L CB -0.644 41.392 42.059 -0.039 0.000 0.891 245 L HN 0.391 nan 8.230 nan 0.000 0.432 246 S N -0.768 114.896 115.700 -0.059 0.000 2.453 246 S HA -0.077 4.394 4.470 0.002 0.000 0.231 246 S C 1.850 176.349 174.600 -0.168 0.000 1.005 246 S CA 0.752 58.894 58.200 -0.097 0.000 0.949 246 S CB -0.473 62.678 63.200 -0.082 0.000 0.774 246 S HN 0.509 nan 8.310 nan 0.000 0.510 247 I N 1.280 121.741 120.570 -0.181 0.000 2.333 247 I HA -0.070 4.101 4.170 0.002 0.000 0.246 247 I C 2.345 178.144 176.117 -0.530 0.000 1.106 247 I CA 0.598 61.672 61.300 -0.377 0.000 1.411 247 I CB -0.522 37.321 38.000 -0.262 0.000 1.082 247 I HN 0.171 nan 8.210 nan 0.000 0.420 248 V N 1.512 121.269 119.914 -0.261 0.000 2.324 248 V HA -0.309 3.812 4.120 0.002 0.000 0.250 248 V C 2.503 178.458 176.094 -0.233 0.000 1.060 248 V CA 1.855 64.043 62.300 -0.188 0.000 1.042 248 V CB -0.715 31.109 31.823 0.003 0.000 0.650 248 V HN 0.405 nan 8.190 nan 0.000 0.450 249 K N -0.251 120.039 120.400 -0.182 0.000 2.147 249 K HA -0.240 4.081 4.320 0.002 0.000 0.205 249 K C 2.143 178.641 176.600 -0.169 0.000 1.049 249 K CA 1.659 57.863 56.287 -0.137 0.000 0.936 249 K CB -0.175 32.261 32.500 -0.107 0.000 0.722 249 K HN 0.635 nan 8.250 nan 0.000 0.446 250 E N 0.134 120.166 120.200 -0.280 0.000 2.106 250 E HA -0.174 4.177 4.350 0.002 0.000 0.192 250 E C 1.442 177.928 176.600 -0.189 0.000 0.984 250 E CA 0.956 57.195 56.400 -0.268 0.000 0.806 250 E CB 0.041 29.491 29.700 -0.416 0.000 0.750 250 E HN 0.256 nan 8.360 nan 0.000 0.458 251 Y N -0.081 120.030 120.300 -0.315 0.000 2.395 251 Y HA 0.158 4.710 4.550 0.002 0.000 0.293 251 Y C 2.223 177.962 175.900 -0.268 0.000 1.123 251 Y CA 0.528 58.374 58.100 -0.424 0.000 1.227 251 Y CB -0.783 36.977 38.460 -1.167 0.000 1.012 251 Y HN 0.158 nan 8.280 nan 0.000 0.552 252 A N -0.003 122.781 122.820 -0.060 0.000 1.972 252 A HA -0.175 4.146 4.320 0.002 0.000 0.219 252 A C 2.145 179.739 177.584 0.017 0.000 1.169 252 A CA 1.719 53.773 52.037 0.027 0.000 0.635 252 A CB -0.492 18.525 19.000 0.030 0.000 0.810 252 A HN 0.429 nan 8.150 nan 0.000 0.446 253 N N -0.917 117.781 118.700 -0.003 0.000 2.405 253 N HA -0.038 4.703 4.740 0.002 0.000 0.175 253 N C -0.700 174.821 175.510 0.018 0.000 1.051 253 N CA 0.688 53.739 53.050 0.002 0.000 0.899 253 N CB 0.302 38.779 38.487 -0.017 0.000 1.000 253 N HN 0.441 nan 8.380 nan 0.000 0.451 254 D N 0.321 120.753 120.400 0.052 0.000 2.346 254 D HA 0.092 4.733 4.640 0.002 0.000 0.255 254 D C 0.596 176.954 176.300 0.096 0.000 1.276 254 D CA -0.313 53.724 54.000 0.061 0.000 0.941 254 D CB 0.901 41.737 40.800 0.060 0.000 1.199 254 D HN -0.138 nan 8.370 nan 0.000 0.537 255 Q N 1.847 121.655 119.800 0.014 0.000 2.181 255 Q HA -0.182 4.159 4.340 0.002 0.000 0.205 255 Q C 0.264 176.162 176.000 -0.170 0.000 0.980 255 Q CA 1.560 57.324 55.803 -0.065 0.000 0.862 255 Q CB 0.395 28.989 28.738 -0.240 0.000 0.905 255 Q HN 0.502 nan 8.270 nan 0.000 0.429 256 D N 0.038 120.376 120.400 -0.103 0.000 2.123 256 D HA -0.138 4.504 4.640 0.002 0.000 0.200 256 D C 1.683 178.028 176.300 0.074 0.000 0.976 256 D CA 0.868 54.836 54.000 -0.052 0.000 0.831 256 D CB -0.132 40.661 40.800 -0.012 0.000 0.974 256 D HN 0.016 nan 8.370 nan 0.000 0.469 257 K N 0.708 121.183 120.400 0.124 0.000 2.032 257 K HA -0.139 4.182 4.320 0.002 0.000 0.209 257 K C 1.891 178.621 176.600 0.217 0.000 1.048 257 K CA 0.737 57.146 56.287 0.205 0.000 0.927 257 K CB -0.975 31.692 32.500 0.278 0.000 0.712 257 K HN 0.123 nan 8.250 nan 0.000 0.441 258 F N 0.439 120.372 119.950 -0.029 0.000 2.091 258 F HA -0.191 4.337 4.527 0.002 0.000 0.299 258 F C 1.787 177.625 175.800 0.063 0.000 1.103 258 F CA 1.407 59.175 58.000 -0.386 0.000 1.228 258 F CB -0.726 38.086 39.000 -0.314 0.000 0.984 258 F HN -0.009 nan 8.300 nan 0.000 0.477 259 F N 1.174 120.892 119.950 -0.386 0.000 2.095 259 F HA -0.175 4.353 4.527 0.002 0.000 0.298 259 F C 2.643 178.340 175.800 -0.171 0.000 1.104 259 F CA 1.751 59.528 58.000 -0.371 0.000 1.232 259 F CB -1.609 37.298 39.000 -0.155 0.000 0.987 259 F HN -0.159 nan 8.300 nan 0.000 0.475 260 K N -0.248 120.218 120.400 0.109 0.000 2.026 260 K HA -0.160 4.162 4.320 0.002 0.000 0.208 260 K C 1.731 178.361 176.600 0.049 0.000 1.048 260 K CA 1.616 57.946 56.287 0.071 0.000 0.929 260 K CB -0.891 31.658 32.500 0.082 0.000 0.713 260 K HN 0.278 nan 8.250 nan 0.000 0.439 261 D N -0.503 119.937 120.400 0.067 0.000 2.144 261 D HA -0.042 4.599 4.640 0.002 0.000 0.200 261 D C 1.623 177.946 176.300 0.038 0.000 0.978 261 D CA 0.847 54.895 54.000 0.081 0.000 0.833 261 D CB -0.365 40.548 40.800 0.187 0.000 0.961 261 D HN 0.261 nan 8.370 nan 0.000 0.470 262 F N 1.238 121.088 119.950 -0.166 0.000 2.102 262 F HA -0.221 4.307 4.527 0.003 0.000 0.298 262 F C 2.540 178.280 175.800 -0.100 0.000 1.105 262 F CA 1.489 59.377 58.000 -0.187 0.000 1.239 262 F CB -0.404 38.312 39.000 -0.473 0.000 0.991 262 F HN -0.145 nan 8.300 nan 0.000 0.474 263 S N 0.091 115.772 115.700 -0.030 0.000 2.359 263 S HA -0.290 4.182 4.470 0.002 0.000 0.222 263 S C 2.145 176.699 174.600 -0.076 0.000 1.038 263 S CA 2.071 60.248 58.200 -0.039 0.000 1.051 263 S CB -0.411 62.783 63.200 -0.010 0.000 0.944 263 S HN 0.456 nan 8.310 nan 0.000 0.433 264 K N 0.663 121.027 120.400 -0.059 0.000 2.063 264 K HA -0.047 4.275 4.320 0.002 0.000 0.208 264 K C 2.341 178.891 176.600 -0.084 0.000 1.048 264 K CA 1.346 57.599 56.287 -0.057 0.000 0.928 264 K CB -0.393 32.091 32.500 -0.027 0.000 0.713 264 K HN 0.446 nan 8.250 nan 0.000 0.442 265 A N 0.465 123.213 122.820 -0.119 0.000 1.929 265 A HA -0.132 4.189 4.320 0.002 0.000 0.216 265 A C 1.960 179.464 177.584 -0.132 0.000 1.176 265 A CA 0.932 52.895 52.037 -0.123 0.000 0.628 265 A CB -0.551 18.375 19.000 -0.122 0.000 0.816 265 A HN 0.287 nan 8.150 nan 0.000 0.444 266 F N 0.793 120.450 119.950 -0.488 0.000 2.102 266 F HA -0.114 4.415 4.527 0.002 0.000 0.298 266 F C 2.212 177.900 175.800 -0.186 0.000 1.105 266 F CA 1.835 59.564 58.000 -0.452 0.000 1.239 266 F CB -0.512 38.038 39.000 -0.749 0.000 0.991 266 F HN 0.460 nan 8.300 nan 0.000 0.474 267 E N 0.323 120.423 120.200 -0.167 0.000 2.038 267 E HA -0.312 4.039 4.350 0.002 0.000 0.195 267 E C 2.388 178.877 176.600 -0.184 0.000 1.000 267 E CA 1.751 58.042 56.400 -0.182 0.000 0.803 267 E CB -0.329 29.301 29.700 -0.116 0.000 0.750 267 E HN 0.414 nan 8.360 nan 0.000 0.448 268 K N 0.381 120.697 120.400 -0.140 0.000 2.044 268 K HA -0.223 4.098 4.320 0.002 0.000 0.210 268 K C 2.321 178.840 176.600 -0.135 0.000 1.049 268 K CA 1.535 57.751 56.287 -0.119 0.000 0.927 268 K CB -0.321 32.132 32.500 -0.079 0.000 0.713 268 K HN 0.215 nan 8.250 nan 0.000 0.443 269 L N 1.437 122.590 121.223 -0.117 0.000 2.042 269 L HA -0.139 4.203 4.340 0.002 0.000 0.210 269 L C 1.949 178.741 176.870 -0.130 0.000 1.076 269 L CA 1.631 56.432 54.840 -0.065 0.000 0.749 269 L CB -0.215 41.847 42.059 0.005 0.000 0.893 269 L HN 0.267 nan 8.230 nan 0.000 0.432 270 L N -1.168 119.919 121.223 -0.226 0.000 2.418 270 L HA -0.034 4.307 4.340 0.002 0.000 0.218 270 L C 1.817 178.611 176.870 -0.128 0.000 1.125 270 L CA 0.575 55.307 54.840 -0.181 0.000 0.835 270 L CB -0.332 41.587 42.059 -0.232 0.000 0.953 270 L HN 0.341 nan 8.230 nan 0.000 0.454 271 E N -0.833 119.281 120.200 -0.144 0.000 2.474 271 E HA 0.014 4.366 4.350 0.002 0.000 0.195 271 E C -0.256 176.218 176.600 -0.209 0.000 1.039 271 E CA -0.323 56.032 56.400 -0.074 0.000 0.881 271 E CB 0.416 30.123 29.700 0.011 0.000 0.970 271 E HN 0.284 nan 8.360 nan 0.000 0.486 272 D N 0.504 120.676 120.400 -0.380 0.000 2.455 272 D HA 0.058 4.699 4.640 0.002 0.000 0.241 272 D C 1.193 176.875 176.300 -1.030 0.000 1.138 272 D CA 1.145 54.656 54.000 -0.815 0.000 0.877 272 D CB 1.168 41.264 40.800 -1.173 0.000 1.187 272 D HN 0.310 nan 8.370 nan 0.000 0.451 273 G N 1.911 110.130 108.800 -0.968 0.000 2.179 273 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 273 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 273 G C 0.383 175.198 174.900 -0.142 0.000 0.977 273 G CA -0.037 44.878 45.100 -0.309 0.000 0.641 273 G HN 0.512 nan 8.290 nan 0.000 0.533 274 I N 1.388 121.790 120.570 -0.279 0.000 2.412 274 I HA 0.443 4.614 4.170 0.002 0.000 0.296 274 I C 0.177 176.006 176.117 -0.480 0.000 0.987 274 I CA -0.708 60.354 61.300 -0.397 0.000 1.180 274 I CB 1.986 39.657 38.000 -0.549 0.000 1.340 274 I HN -0.026 nan 8.210 nan 0.000 0.455 275 T N 5.770 120.047 114.554 -0.462 0.000 2.749 275 T HA 0.455 4.806 4.350 0.002 0.000 0.287 275 T C -0.549 173.898 174.700 -0.421 0.000 0.970 275 T CA -0.204 61.699 62.100 -0.329 0.000 0.980 275 T CB 0.225 68.979 68.868 -0.189 0.000 0.924 275 T HN 0.111 nan 8.240 nan 0.000 0.456 276 F N 4.776 124.687 119.950 -0.065 0.000 2.361 276 F HA 0.371 4.899 4.527 0.002 0.000 0.364 276 F C -1.640 174.126 175.800 -0.057 0.000 1.120 276 F CA -2.553 55.405 58.000 -0.070 0.000 1.102 276 F CB 0.482 39.414 39.000 -0.113 0.000 1.183 276 F HN 0.363 nan 8.300 nan 0.000 0.476 277 P HA -0.019 nan 4.420 nan 0.000 0.269 277 P C 0.546 177.879 177.300 0.054 0.000 1.211 277 P CA -0.282 62.851 63.100 0.055 0.000 0.781 277 P CB 0.714 32.441 31.700 0.045 0.000 0.877 278 K N 1.163 121.579 120.400 0.027 0.000 2.147 278 K HA -0.178 4.143 4.320 0.002 0.000 0.205 278 K C 0.852 177.455 176.600 0.004 0.000 1.049 278 K CA 1.899 58.192 56.287 0.010 0.000 0.936 278 K CB -0.560 31.942 32.500 0.003 0.000 0.722 278 K HN 0.380 nan 8.250 nan 0.000 0.446 279 D N 0.720 121.128 120.400 0.014 0.000 2.340 279 D HA 0.100 4.742 4.640 0.002 0.000 0.220 279 D C 0.259 176.567 176.300 0.013 0.000 1.039 279 D CA -0.040 53.967 54.000 0.012 0.000 0.866 279 D CB -0.069 40.742 40.800 0.018 0.000 0.913 279 D HN 0.351 nan 8.370 nan 0.000 0.523 280 A N 1.587 124.417 122.820 0.017 0.000 2.466 280 A HA 0.411 4.732 4.320 0.002 0.000 0.238 280 A C -1.991 175.557 177.584 -0.060 0.000 1.074 280 A CA -0.824 51.218 52.037 0.009 0.000 0.774 280 A CB -0.266 18.765 19.000 0.052 0.000 1.015 280 A HN 0.097 nan 8.150 nan 0.000 0.498 281 P HA 0.238 nan 4.420 nan 0.000 0.274 281 P C -0.040 177.085 177.300 -0.292 0.000 1.231 281 P CA -0.321 62.703 63.100 -0.127 0.000 0.790 281 P CB 0.496 32.139 31.700 -0.095 0.000 0.951 282 S N 2.264 117.813 115.700 -0.253 0.000 2.580 282 S HA 0.167 4.639 4.470 0.002 0.000 0.261 282 S C -2.018 172.262 174.600 -0.533 0.000 1.366 282 S CA -0.454 57.557 58.200 -0.314 0.000 0.996 282 S CB -1.078 62.002 63.200 -0.200 0.000 0.902 282 S HN 0.444 nan 8.310 nan 0.000 0.566 283 P HA 0.324 nan 4.420 nan 0.000 0.275 283 P C -0.840 176.208 177.300 -0.420 0.000 1.228 283 P CA -0.279 62.466 63.100 -0.593 0.000 0.786 283 P CB 0.238 31.685 31.700 -0.423 0.000 0.927 284 F N 1.290 121.095 119.950 -0.242 0.000 2.379 284 F HA 0.404 4.933 4.527 0.002 0.000 0.332 284 F C 0.781 176.292 175.800 -0.483 0.000 1.096 284 F CA -0.715 57.065 58.000 -0.368 0.000 1.105 284 F CB 0.272 39.052 39.000 -0.367 0.000 1.189 284 F HN 0.073 nan 8.300 nan 0.000 0.515 285 I N 3.591 124.003 120.570 -0.262 0.000 2.390 285 I HA 0.262 4.433 4.170 0.002 0.000 0.283 285 I C -0.740 175.224 176.117 -0.255 0.000 1.016 285 I CA -0.170 60.994 61.300 -0.227 0.000 1.151 285 I CB 0.141 38.067 38.000 -0.123 0.000 1.293 285 I HN 0.229 nan 8.210 nan 0.000 0.458 286 F N 5.486 125.491 119.950 0.093 0.000 2.410 286 F HA 0.344 4.872 4.527 0.002 0.000 0.334 286 F C 1.026 176.658 175.800 -0.280 0.000 1.134 286 F CA -0.434 57.470 58.000 -0.159 0.000 1.227 286 F CB 0.386 38.985 39.000 -0.669 0.000 1.194 286 F HN 0.216 nan 8.300 nan 0.000 0.571 287 K N 1.016 121.365 120.400 -0.085 0.000 2.144 287 K HA 0.282 4.604 4.320 0.002 0.000 0.270 287 K C 0.211 176.704 176.600 -0.179 0.000 1.005 287 K CA -0.367 55.869 56.287 -0.084 0.000 0.932 287 K CB 1.155 33.645 32.500 -0.017 0.000 1.021 287 K HN 0.793 nan 8.250 nan 0.000 0.462 288 T N -1.366 113.185 114.554 -0.005 0.000 2.788 288 T HA 0.213 4.565 4.350 0.002 0.000 0.280 288 T C 1.842 176.617 174.700 0.125 0.000 0.984 288 T CA -0.731 61.448 62.100 0.132 0.000 0.972 288 T CB 0.471 69.426 68.868 0.144 0.000 1.039 288 T HN 0.435 nan 8.240 nan 0.000 0.530 289 L N 0.105 121.438 121.223 0.184 0.000 2.012 289 L HA -0.115 4.227 4.340 0.002 0.000 0.210 289 L C 3.082 179.999 176.870 0.078 0.000 1.073 289 L CA 2.170 57.082 54.840 0.121 0.000 0.748 289 L CB -0.675 41.448 42.059 0.107 0.000 0.891 289 L HN 0.927 nan 8.230 nan 0.000 0.431 290 E N 0.556 120.803 120.200 0.078 0.000 2.118 290 E HA -0.267 4.084 4.350 0.002 0.000 0.195 290 E C 1.849 178.479 176.600 0.050 0.000 0.992 290 E CA 1.430 57.866 56.400 0.060 0.000 0.804 290 E CB 0.038 29.775 29.700 0.061 0.000 0.741 290 E HN 0.519 nan 8.360 nan 0.000 0.458 291 E N -0.170 120.060 120.200 0.051 0.000 2.274 291 E HA -0.143 4.209 4.350 0.002 0.000 0.194 291 E C 1.624 178.244 176.600 0.034 0.000 0.996 291 E CA 0.721 57.144 56.400 0.039 0.000 0.840 291 E CB 0.144 29.864 29.700 0.034 0.000 0.772 291 E HN 0.375 nan 8.360 nan 0.000 0.491 292 Q N -0.810 119.012 119.800 0.036 0.000 2.319 292 Q HA 0.135 4.476 4.340 0.002 0.000 0.202 292 Q C 0.678 176.697 176.000 0.031 0.000 0.896 292 Q CA 0.289 56.111 55.803 0.031 0.000 0.942 292 Q CB 1.136 29.890 28.738 0.028 0.000 1.083 292 Q HN 0.305 nan 8.270 nan 0.000 0.510 293 G N 1.194 110.015 108.800 0.034 0.000 2.221 293 G HA2 -0.272 3.689 3.960 0.002 0.000 0.265 293 G HA3 -0.272 3.689 3.960 0.002 0.000 0.265 293 G C -0.135 174.784 174.900 0.032 0.000 1.041 293 G CA 0.283 45.402 45.100 0.031 0.000 0.807 293 G HN 0.234 nan 8.290 nan 0.000 0.502 294 L N 0.000 121.245 121.223 0.037 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.862 54.840 0.036 0.000 0.813 294 L CB 0.000 42.083 42.059 0.040 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502