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 2ccp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPLVHVASVE KGRSYEDFQK VYNAIALKLR EDDEYDNYIG YGPVLVRLAW DATA SEQUENCE HISGTWDKHD NTGGSYGGTY RFKKEFNDPS NAGLQNGFKF LEPIHKEFPW DATA SEQUENCE ISSGDLFSLG GVTAVQEMQG PKIPWRCGRV DTPEDTTPDN GRLPDADKDA DATA SEQUENCE GYVRTFFQRL NMNDREVVAL MGAHALGKTH LKNSGYEGPW GAANNVFTNE DATA SEQUENCE FYLNLLNEDW KLEKNDANNE QWDSKSGYMM LPTNYSLIQD PKYLSIVKEY DATA SEQUENCE ANDQDKFFKD FSKAFEKLLE NGITFPKDAP SPFIFKTLEE QGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.676 174.700 -0.040 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 P HA 0.610 nan 4.420 nan 0.000 0.276 3 P C -0.133 177.107 177.300 -0.100 0.000 1.230 3 P CA -0.703 62.364 63.100 -0.054 0.000 0.776 3 P CB 0.246 31.922 31.700 -0.040 0.000 0.888 4 L N 1.834 122.975 121.223 -0.138 0.000 2.517 4 L HA 0.054 4.395 4.340 0.002 0.000 0.294 4 L C 0.262 176.902 176.870 -0.384 0.000 1.264 4 L CA 0.369 55.039 54.840 -0.283 0.000 0.839 4 L CB -0.446 41.329 42.059 -0.474 0.000 1.098 4 L HN 0.169 nan 8.230 nan 0.000 0.525 5 V N 1.770 121.423 119.914 -0.434 0.000 2.444 5 V HA 0.314 4.435 4.120 0.002 0.000 0.294 5 V C -0.254 175.534 176.094 -0.510 0.000 1.022 5 V CA -0.667 61.404 62.300 -0.381 0.000 0.850 5 V CB 1.542 33.246 31.823 -0.199 0.000 0.992 5 V HN 0.610 nan 8.190 nan 0.000 0.426 6 H N 3.772 122.621 119.070 -0.368 0.000 2.638 6 H HA 0.473 5.030 4.556 0.002 0.000 0.303 6 H C -0.593 174.336 175.328 -0.665 0.000 1.034 6 H CA -0.399 55.176 56.048 -0.788 0.000 1.225 6 H CB 1.864 30.776 29.762 -1.416 0.000 1.394 6 H HN 0.375 nan 8.280 nan 0.000 0.477 7 V N 2.446 122.210 119.914 -0.251 0.000 2.439 7 V HA 0.343 4.464 4.120 0.002 0.000 0.282 7 V C 0.859 176.980 176.094 0.045 0.000 1.039 7 V CA -0.908 61.311 62.300 -0.134 0.000 0.913 7 V CB 1.310 33.096 31.823 -0.061 0.000 0.983 7 V HN 0.875 nan 8.190 nan 0.000 0.460 8 A N 3.807 126.579 122.820 -0.080 0.000 2.498 8 A HA 0.495 4.816 4.320 0.002 0.000 0.239 8 A C 0.439 178.088 177.584 0.107 0.000 1.068 8 A CA 0.213 52.280 52.037 0.049 0.000 0.766 8 A CB 0.391 19.366 19.000 -0.041 0.000 1.003 8 A HN 0.887 nan 8.150 nan 0.000 0.497 9 S N 2.230 118.007 115.700 0.128 0.000 2.789 9 S HA 0.418 4.889 4.470 0.002 0.000 0.286 9 S C -0.534 174.142 174.600 0.126 0.000 1.153 9 S CA -0.595 57.673 58.200 0.113 0.000 1.084 9 S CB 0.418 63.685 63.200 0.111 0.000 1.036 9 S HN 0.793 nan 8.310 nan 0.000 0.484 10 V N 4.741 124.736 119.914 0.134 0.000 2.644 10 V HA 0.004 4.125 4.120 0.002 0.000 0.305 10 V C 0.554 176.770 176.094 0.203 0.000 1.053 10 V CA 0.299 62.712 62.300 0.188 0.000 1.186 10 V CB -0.086 31.846 31.823 0.182 0.000 0.895 10 V HN 0.821 nan 8.190 nan 0.000 0.490 11 E N 3.870 124.250 120.200 0.299 0.000 2.493 11 E HA 0.034 4.385 4.350 0.002 0.000 0.255 11 E C 0.310 176.997 176.600 0.145 0.000 0.999 11 E CA 0.164 56.725 56.400 0.268 0.000 0.934 11 E CB 0.168 30.132 29.700 0.440 0.000 0.940 11 E HN 0.460 nan 8.360 nan 0.000 0.473 12 K N 2.219 122.678 120.400 0.097 0.000 2.466 12 K HA -0.005 4.316 4.320 0.002 0.000 0.278 12 K C 0.735 177.319 176.600 -0.026 0.000 1.048 12 K CA 0.996 57.309 56.287 0.044 0.000 1.088 12 K CB -0.152 32.373 32.500 0.042 0.000 0.884 12 K HN 0.791 nan 8.250 nan 0.000 0.478 13 G N 3.633 112.423 108.800 -0.016 0.000 2.160 13 G HA2 -0.238 3.723 3.960 0.002 0.000 0.251 13 G HA3 -0.238 3.723 3.960 0.002 0.000 0.251 13 G C -0.284 174.544 174.900 -0.119 0.000 1.008 13 G CA -0.039 45.028 45.100 -0.055 0.000 0.724 13 G HN 0.560 nan 8.290 nan 0.000 0.514 14 R N 0.228 120.669 120.500 -0.098 0.000 2.604 14 R HA 0.776 5.116 4.340 0.002 0.000 0.287 14 R C 0.482 176.831 176.300 0.081 0.000 0.970 14 R CA 0.205 56.182 56.100 -0.206 0.000 0.946 14 R CB 1.680 31.678 30.300 -0.504 0.000 1.127 14 R HN 0.654 nan 8.270 nan 0.000 0.473 15 S N 0.165 115.897 115.700 0.053 0.000 2.810 15 S HA 0.201 4.672 4.470 0.002 0.000 0.315 15 S C 1.000 175.731 174.600 0.219 0.000 1.138 15 S CA -0.799 57.538 58.200 0.229 0.000 0.889 15 S CB 0.613 63.893 63.200 0.134 0.000 1.236 15 S HN 0.724 nan 8.310 nan 0.000 0.548 16 Y N 1.581 121.849 120.300 -0.052 0.000 2.102 16 Y HA -0.259 4.292 4.550 0.001 0.000 0.280 16 Y C 2.024 177.848 175.900 -0.128 0.000 1.178 16 Y CA 2.616 60.429 58.100 -0.480 0.000 1.146 16 Y CB -0.511 37.673 38.460 -0.459 0.000 0.968 16 Y HN 0.796 nan 8.280 nan 0.000 0.504 17 E N 0.472 120.515 120.200 -0.262 0.000 2.153 17 E HA -0.199 4.152 4.350 0.002 0.000 0.194 17 E C 1.770 178.226 176.600 -0.240 0.000 0.988 17 E CA 1.532 57.753 56.400 -0.298 0.000 0.811 17 E CB -0.290 29.347 29.700 -0.105 0.000 0.746 17 E HN 0.621 nan 8.360 nan 0.000 0.466 18 D N -0.181 120.087 120.400 -0.219 0.000 2.117 18 D HA -0.119 4.522 4.640 0.002 0.000 0.198 18 D C 1.737 177.911 176.300 -0.210 0.000 0.982 18 D CA 0.934 54.786 54.000 -0.248 0.000 0.828 18 D CB -0.217 40.238 40.800 -0.576 0.000 0.967 18 D HN 0.232 nan 8.370 nan 0.000 0.464 19 F N 1.030 120.985 119.950 0.009 0.000 2.186 19 F HA -0.138 4.390 4.527 0.001 0.000 0.299 19 F C 2.718 178.296 175.800 -0.371 0.000 1.090 19 F CA 0.623 58.610 58.000 -0.022 0.000 1.307 19 F CB -0.281 38.903 39.000 0.306 0.000 1.019 19 F HN -0.136 nan 8.300 nan 0.000 0.489 20 Q N 1.120 120.783 119.800 -0.229 0.000 2.170 20 Q HA -0.178 4.163 4.340 0.002 0.000 0.203 20 Q C 1.810 177.655 176.000 -0.258 0.000 0.976 20 Q CA 1.647 57.248 55.803 -0.336 0.000 0.858 20 Q CB -0.212 28.279 28.738 -0.412 0.000 0.907 20 Q HN 0.281 nan 8.270 nan 0.000 0.433 21 K N -0.979 119.280 120.400 -0.234 0.000 2.097 21 K HA -0.058 4.263 4.320 0.002 0.000 0.205 21 K C 1.940 178.273 176.600 -0.445 0.000 1.050 21 K CA 1.275 57.450 56.287 -0.186 0.000 0.938 21 K CB 0.047 32.542 32.500 -0.009 0.000 0.718 21 K HN 0.088 nan 8.250 nan 0.000 0.442 22 V N 0.734 120.211 119.914 -0.728 0.000 2.307 22 V HA -0.275 3.846 4.120 0.002 0.000 0.245 22 V C 2.046 177.822 176.094 -0.530 0.000 1.045 22 V CA 1.639 63.361 62.300 -0.963 0.000 1.024 22 V CB -0.648 30.644 31.823 -0.885 0.000 0.651 22 V HN 0.271 nan 8.190 nan 0.000 0.449 23 Y N 1.719 121.650 120.300 -0.616 0.000 2.081 23 Y HA -0.340 4.211 4.550 0.001 0.000 0.280 23 Y C 2.475 178.184 175.900 -0.318 0.000 1.163 23 Y CA 2.475 60.249 58.100 -0.543 0.000 1.135 23 Y CB -0.489 37.506 38.460 -0.776 0.000 0.970 23 Y HN 0.326 nan 8.280 nan 0.000 0.498 24 N N -0.128 118.599 118.700 0.045 0.000 2.149 24 N HA -0.227 4.514 4.740 0.002 0.000 0.188 24 N C 1.962 177.438 175.510 -0.056 0.000 1.019 24 N CA 0.747 53.827 53.050 0.050 0.000 0.857 24 N CB -0.343 38.174 38.487 0.050 0.000 0.997 24 N HN 0.499 nan 8.380 nan 0.000 0.426 25 A N 1.416 124.178 122.820 -0.096 0.000 1.902 25 A HA -0.115 4.206 4.320 0.002 0.000 0.217 25 A C 2.126 179.638 177.584 -0.120 0.000 1.181 25 A CA 1.061 53.063 52.037 -0.058 0.000 0.623 25 A CB -0.596 18.442 19.000 0.064 0.000 0.818 25 A HN 0.184 nan 8.150 nan 0.000 0.443 26 I N -0.279 120.178 120.570 -0.188 0.000 2.202 26 I HA -0.256 3.915 4.170 0.002 0.000 0.242 26 I C 2.979 179.054 176.117 -0.070 0.000 1.091 26 I CA 1.011 62.236 61.300 -0.125 0.000 1.368 26 I CB -0.408 37.475 38.000 -0.196 0.000 1.058 26 I HN 0.346 nan 8.210 nan 0.000 0.410 27 A N 1.030 123.732 122.820 -0.198 0.000 1.908 27 A HA -0.173 4.148 4.320 0.002 0.000 0.218 27 A C 2.317 179.884 177.584 -0.028 0.000 1.181 27 A CA 1.549 53.494 52.037 -0.154 0.000 0.627 27 A CB -0.883 18.003 19.000 -0.191 0.000 0.818 27 A HN 0.389 nan 8.150 nan 0.000 0.445 28 L N -0.998 120.209 121.223 -0.027 0.000 2.093 28 L HA -0.133 4.208 4.340 0.002 0.000 0.208 28 L C 2.615 179.486 176.870 0.002 0.000 1.085 28 L CA 1.732 56.571 54.840 -0.002 0.000 0.755 28 L CB -0.310 41.745 42.059 -0.007 0.000 0.904 28 L HN 0.450 nan 8.230 nan 0.000 0.435 29 K N 0.473 120.854 120.400 -0.031 0.000 2.217 29 K HA -0.118 4.203 4.320 0.002 0.000 0.202 29 K C 2.124 178.825 176.600 0.168 0.000 1.051 29 K CA 0.768 57.011 56.287 -0.074 0.000 0.952 29 K CB 0.095 32.343 32.500 -0.420 0.000 0.736 29 K HN 0.235 nan 8.250 nan 0.000 0.453 30 L N 0.559 121.944 121.223 0.270 0.000 2.083 30 L HA -0.144 4.197 4.340 0.002 0.000 0.209 30 L C 2.766 179.747 176.870 0.186 0.000 1.083 30 L CA 1.146 56.150 54.840 0.272 0.000 0.752 30 L CB -0.286 41.844 42.059 0.118 0.000 0.899 30 L HN 0.229 nan 8.230 nan 0.000 0.433 31 R N 0.202 120.776 120.500 0.123 0.000 2.092 31 R HA -0.206 4.135 4.340 0.002 0.000 0.231 31 R C 2.186 178.553 176.300 0.112 0.000 1.119 31 R CA 1.756 57.917 56.100 0.102 0.000 0.970 31 R CB -0.019 30.322 30.300 0.069 0.000 0.864 31 R HN 0.475 nan 8.270 nan 0.000 0.440 32 E N 0.000 120.262 120.200 0.103 0.000 2.086 32 E HA -0.106 4.245 4.350 0.002 0.000 0.190 32 E C -0.162 176.520 176.600 0.138 0.000 0.975 32 E CA 0.847 57.303 56.400 0.094 0.000 0.813 32 E CB 0.112 29.839 29.700 0.046 0.000 0.768 32 E HN 0.152 nan 8.360 nan 0.000 0.457 33 D N 2.338 122.856 120.400 0.195 0.000 2.845 33 D HA -0.017 4.623 4.640 0.002 0.000 0.235 33 D C -0.084 176.416 176.300 0.333 0.000 1.158 33 D CA 0.149 54.318 54.000 0.282 0.000 0.990 33 D CB 0.446 41.474 40.800 0.380 0.000 1.094 33 D HN 0.337 nan 8.370 nan 0.000 0.486 34 D N -1.245 119.300 120.400 0.243 0.000 2.363 34 D HA -0.111 4.530 4.640 0.002 0.000 0.220 34 D C 1.083 177.488 176.300 0.175 0.000 0.994 34 D CA 0.317 54.458 54.000 0.234 0.000 0.890 34 D CB 0.107 41.050 40.800 0.238 0.000 0.906 34 D HN 0.033 nan 8.370 nan 0.000 0.530 35 E N -0.784 119.444 120.200 0.047 0.000 2.442 35 E HA 0.015 4.366 4.350 0.002 0.000 0.195 35 E C 0.026 176.368 176.600 -0.429 0.000 1.030 35 E CA -0.431 55.695 56.400 -0.457 0.000 0.869 35 E CB -0.815 28.681 29.700 -0.340 0.000 0.857 35 E HN 0.615 nan 8.360 nan 0.000 0.505 36 Y N 1.987 122.127 120.300 -0.267 0.000 2.811 36 Y HA 0.005 4.555 4.550 0.001 0.000 0.334 36 Y C 0.526 176.233 175.900 -0.321 0.000 1.247 36 Y CA 0.536 58.422 58.100 -0.357 0.000 1.526 36 Y CB 0.185 38.195 38.460 -0.750 0.000 1.284 36 Y HN 0.061 nan 8.280 nan 0.000 0.586 37 D N 5.075 124.862 120.400 -1.021 0.000 2.737 37 D HA -0.309 4.332 4.640 0.002 0.000 0.238 37 D C -0.475 175.619 176.300 -0.342 0.000 1.157 37 D CA 1.464 55.031 54.000 -0.722 0.000 0.694 37 D CB -1.321 39.019 40.800 -0.767 0.000 1.021 37 D HN 0.832 nan 8.370 nan 0.000 0.420 38 N N 0.187 118.699 118.700 -0.312 0.000 2.738 38 N HA -0.294 4.447 4.740 0.002 0.000 0.249 38 N C -0.127 175.372 175.510 -0.019 0.000 1.047 38 N CA 1.306 54.266 53.050 -0.151 0.000 0.707 38 N CB -1.421 37.057 38.487 -0.014 0.000 0.937 38 N HN 0.673 nan 8.380 nan 0.000 0.545 39 Y N -3.445 116.840 120.300 -0.024 0.000 4.490 39 Y HA -0.300 4.252 4.550 0.002 0.000 0.233 39 Y C 1.598 177.513 175.900 0.024 0.000 1.101 39 Y CA 0.864 58.974 58.100 0.016 0.000 2.010 39 Y CB -2.059 36.413 38.460 0.020 0.000 1.622 39 Y HN 0.395 nan 8.280 nan 0.000 0.675 40 I N -0.424 120.187 120.570 0.068 0.000 2.400 40 I HA 0.150 4.321 4.170 0.002 0.000 0.248 40 I C 1.714 177.893 176.117 0.103 0.000 1.109 40 I CA 1.243 62.588 61.300 0.076 0.000 1.425 40 I CB -0.240 37.783 38.000 0.037 0.000 1.094 40 I HN 0.520 nan 8.210 nan 0.000 0.425 41 G N -0.208 108.658 108.800 0.110 0.000 2.710 41 G HA2 -0.270 3.691 3.960 0.002 0.000 0.668 41 G HA3 -0.270 3.691 3.960 0.002 0.000 0.668 41 G C -0.338 174.632 174.900 0.116 0.000 1.320 41 G CA -0.395 44.797 45.100 0.153 0.000 0.860 41 G HN 0.109 nan 8.290 nan 0.000 0.538 42 Y N 1.703 121.962 120.300 -0.068 0.000 2.490 42 Y HA 0.240 4.791 4.550 0.001 0.000 0.281 42 Y C 2.757 178.489 175.900 -0.279 0.000 1.174 42 Y CA 1.437 59.324 58.100 -0.355 0.000 1.295 42 Y CB -0.056 37.840 38.460 -0.941 0.000 1.062 42 Y HN 0.834 nan 8.280 nan 0.000 0.522 43 G N 1.838 110.627 108.800 -0.018 0.000 2.631 43 G HA2 -0.288 3.673 3.960 0.002 0.000 0.219 43 G HA3 -0.288 3.673 3.960 0.002 0.000 0.219 43 G C -0.531 174.380 174.900 0.018 0.000 1.214 43 G CA 1.161 46.250 45.100 -0.018 0.000 0.785 43 G HN 0.275 nan 8.290 nan 0.000 0.596 44 P HA -0.065 nan 4.420 nan 0.000 0.215 44 P C 2.114 179.487 177.300 0.121 0.000 1.157 44 P CA 0.945 64.116 63.100 0.118 0.000 0.868 44 P CB -0.228 31.567 31.700 0.159 0.000 0.788 45 V N -0.663 119.310 119.914 0.098 0.000 2.594 45 V HA -0.187 3.933 4.120 0.002 0.000 0.253 45 V C 2.054 178.166 176.094 0.029 0.000 1.069 45 V CA 1.542 63.886 62.300 0.073 0.000 1.082 45 V CB -1.065 30.800 31.823 0.069 0.000 0.680 45 V HN 0.002 nan 8.190 nan 0.000 0.469 46 L N -1.137 120.083 121.223 -0.004 0.000 2.109 46 L HA -0.074 4.267 4.340 0.002 0.000 0.207 46 L C 2.445 179.375 176.870 0.101 0.000 1.086 46 L CA 0.999 55.835 54.840 -0.006 0.000 0.760 46 L CB -0.570 41.433 42.059 -0.093 0.000 0.910 46 L HN 0.206 nan 8.230 nan 0.000 0.437 47 V N -0.040 119.953 119.914 0.132 0.000 2.358 47 V HA -0.263 3.857 4.120 0.002 0.000 0.246 47 V C 2.665 178.967 176.094 0.347 0.000 1.047 47 V CA 1.730 64.177 62.300 0.246 0.000 1.035 47 V CB -0.601 31.314 31.823 0.153 0.000 0.658 47 V HN 0.430 nan 8.190 nan 0.000 0.452 48 R N -0.264 120.404 120.500 0.281 0.000 2.105 48 R HA -0.191 4.150 4.340 0.002 0.000 0.239 48 R C 2.251 178.645 176.300 0.157 0.000 1.135 48 R CA 1.773 58.075 56.100 0.336 0.000 0.967 48 R CB -0.328 30.076 30.300 0.175 0.000 0.861 48 R HN 0.449 nan 8.270 nan 0.000 0.442 49 L N 0.466 121.706 121.223 0.029 0.000 2.027 49 L HA 0.006 4.347 4.340 0.002 0.000 0.206 49 L C 2.196 179.062 176.870 -0.006 0.000 1.074 49 L CA 2.156 56.918 54.840 -0.129 0.000 0.745 49 L CB -0.824 41.119 42.059 -0.194 0.000 0.898 49 L HN 0.200 nan 8.230 nan 0.000 0.433 50 A N -0.261 122.662 122.820 0.170 0.000 1.933 50 A HA -0.260 4.060 4.320 0.002 0.000 0.218 50 A C 2.263 180.021 177.584 0.290 0.000 1.175 50 A CA 1.753 53.930 52.037 0.234 0.000 0.628 50 A CB -1.375 17.813 19.000 0.314 0.000 0.814 50 A HN 0.839 nan 8.150 nan 0.000 0.444 51 W N -0.220 121.230 121.300 0.250 0.000 2.409 51 W HA -0.139 4.522 4.660 0.001 0.000 0.299 51 W C 1.785 178.465 176.519 0.269 0.000 1.203 51 W CA 1.546 59.063 57.345 0.287 0.000 1.298 51 W CB -0.702 28.989 29.460 0.385 0.000 1.127 51 W HN 0.550 nan 8.180 nan 0.000 0.528 52 H N 1.355 120.143 119.070 -0.471 0.000 2.357 52 H HA -0.169 4.388 4.556 0.002 0.000 0.301 52 H C 2.313 177.460 175.328 -0.302 0.000 1.082 52 H CA 2.264 57.960 56.048 -0.587 0.000 1.342 52 H CB -0.009 29.490 29.762 -0.438 0.000 1.389 52 H HN 0.328 nan 8.280 nan 0.000 0.511 53 I N -1.341 119.186 120.570 -0.072 0.000 2.676 53 I HA -0.076 4.095 4.170 0.002 0.000 0.259 53 I C 1.989 178.141 176.117 0.058 0.000 1.194 53 I CA 1.147 62.451 61.300 0.006 0.000 1.473 53 I CB 0.016 38.027 38.000 0.018 0.000 1.096 53 I HN -0.091 nan 8.210 nan 0.000 0.443 54 S N 1.091 116.822 115.700 0.052 0.000 2.456 54 S HA 0.199 4.670 4.470 0.002 0.000 0.224 54 S C 1.944 176.618 174.600 0.123 0.000 1.035 54 S CA 0.645 58.903 58.200 0.096 0.000 0.940 54 S CB -0.232 63.043 63.200 0.125 0.000 0.799 54 S HN 0.679 nan 8.310 nan 0.000 0.508 55 G N 1.831 110.630 108.800 -0.002 0.000 2.776 55 G HA2 -0.076 3.885 3.960 0.002 0.000 0.209 55 G HA3 -0.076 3.885 3.960 0.002 0.000 0.209 55 G C 1.249 176.138 174.900 -0.018 0.000 1.145 55 G CA 1.209 46.275 45.100 -0.056 0.000 0.791 55 G HN 0.598 nan 8.290 nan 0.000 0.530 56 T N -3.865 110.702 114.554 0.022 0.000 3.129 56 T HA 0.035 4.386 4.350 0.002 0.000 0.251 56 T C 0.760 175.539 174.700 0.133 0.000 1.117 56 T CA -0.765 61.368 62.100 0.055 0.000 1.034 56 T CB -0.065 68.840 68.868 0.061 0.000 0.968 56 T HN 0.206 nan 8.240 nan 0.000 0.526 57 W N 2.831 124.123 121.300 -0.013 0.000 2.193 57 W HA 0.396 5.057 4.660 0.002 0.000 0.338 57 W C -0.518 175.980 176.519 -0.035 0.000 1.310 57 W CA -0.185 57.157 57.345 -0.005 0.000 1.243 57 W CB 0.429 29.893 29.460 0.007 0.000 1.165 57 W HN 0.022 nan 8.180 nan 0.000 0.566 58 D N 5.191 125.140 120.400 -0.752 0.000 2.440 58 D HA 0.053 4.694 4.640 0.002 0.000 0.252 58 D C 0.865 176.404 176.300 -1.268 0.000 1.180 58 D CA -0.366 53.199 54.000 -0.725 0.000 0.894 58 D CB 1.114 41.724 40.800 -0.317 0.000 1.111 58 D HN 0.610 nan 8.370 nan 0.000 0.544 59 K N 2.360 121.868 120.400 -1.486 0.000 2.519 59 K HA -0.135 4.186 4.320 0.002 0.000 0.196 59 K C 0.417 176.586 176.600 -0.719 0.000 1.041 59 K CA 1.040 56.499 56.287 -1.380 0.000 0.954 59 K CB -0.058 31.907 32.500 -0.892 0.000 0.774 59 K HN 0.384 nan 8.250 nan 0.000 0.480 60 H N 1.525 120.348 119.070 -0.411 0.000 2.372 60 H HA -0.039 4.518 4.556 0.002 0.000 0.301 60 H C 0.853 176.072 175.328 -0.181 0.000 1.065 60 H CA 1.632 57.543 56.048 -0.228 0.000 1.364 60 H CB 0.140 29.796 29.762 -0.177 0.000 1.406 60 H HN 0.606 nan 8.280 nan 0.000 0.521 61 D N -1.877 118.469 120.400 -0.090 0.000 2.503 61 D HA 0.039 4.680 4.640 0.002 0.000 0.218 61 D C 0.051 176.316 176.300 -0.059 0.000 1.183 61 D CA -0.286 53.679 54.000 -0.059 0.000 0.827 61 D CB -0.276 40.504 40.800 -0.034 0.000 1.034 61 D HN 0.076 nan 8.370 nan 0.000 0.510 62 N N 0.486 119.116 118.700 -0.117 0.000 2.747 62 N HA -0.171 4.569 4.740 0.002 0.000 0.249 62 N C -0.818 174.827 175.510 0.224 0.000 1.107 62 N CA 1.282 54.385 53.050 0.089 0.000 0.707 62 N CB -1.729 36.834 38.487 0.126 0.000 1.054 62 N HN 0.601 nan 8.380 nan 0.000 0.555 63 T N -2.747 111.855 114.554 0.080 0.000 2.922 63 T HA 0.708 5.059 4.350 0.002 0.000 0.285 63 T C 1.132 175.950 174.700 0.197 0.000 1.005 63 T CA 0.283 62.481 62.100 0.164 0.000 1.061 63 T CB 1.798 70.707 68.868 0.069 0.000 1.007 63 T HN 1.067 nan 8.240 nan 0.000 0.502 64 G N 0.306 109.242 108.800 0.226 0.000 2.642 64 G HA2 0.365 4.326 3.960 0.002 0.000 0.231 64 G HA3 0.365 4.326 3.960 0.002 0.000 0.231 64 G C 0.322 175.421 174.900 0.331 0.000 1.338 64 G CA 0.019 45.260 45.100 0.235 0.000 0.883 64 G HN 2.751 nan 8.290 nan 0.000 0.570 65 G N -2.710 106.263 108.800 0.289 0.000 2.757 65 G HA2 0.305 4.266 3.960 0.002 0.000 0.638 65 G HA3 0.305 4.266 3.960 0.002 0.000 0.638 65 G C 1.266 176.242 174.900 0.127 0.000 1.344 65 G CA 1.221 46.435 45.100 0.190 0.000 0.855 65 G HN 2.490 nan 8.290 nan 0.000 0.537 66 S N -1.260 114.489 115.700 0.082 0.000 2.447 66 S HA -0.106 4.365 4.470 0.002 0.000 0.233 66 S C 1.905 176.578 174.600 0.123 0.000 1.006 66 S CA 1.882 60.152 58.200 0.118 0.000 0.957 66 S CB -0.362 62.895 63.200 0.096 0.000 0.773 66 S HN 1.361 nan 8.310 nan 0.000 0.507 67 Y N 3.013 123.264 120.300 -0.082 0.000 2.030 67 Y HA -0.186 4.365 4.550 0.002 0.000 0.272 67 Y C 2.527 178.406 175.900 -0.036 0.000 1.185 67 Y CA 1.802 59.827 58.100 -0.125 0.000 1.120 67 Y CB -1.101 37.163 38.460 -0.327 0.000 0.955 67 Y HN 0.337 nan 8.280 nan 0.000 0.495 68 G N -1.502 107.326 108.800 0.047 0.000 2.509 68 G HA2 0.056 4.017 3.960 0.002 0.000 0.218 68 G HA3 0.056 4.017 3.960 0.002 0.000 0.218 68 G C 1.341 176.309 174.900 0.114 0.000 1.124 68 G CA 0.543 45.687 45.100 0.073 0.000 0.776 68 G HN 1.055 nan 8.290 nan 0.000 0.547 69 G N 0.190 109.090 108.800 0.166 0.000 2.283 69 G HA2 -0.314 3.647 3.960 0.002 0.000 0.280 69 G HA3 -0.314 3.647 3.960 0.002 0.000 0.280 69 G C 1.209 176.289 174.900 0.300 0.000 1.029 69 G CA 1.533 46.806 45.100 0.288 0.000 0.840 69 G HN 1.168 nan 8.290 nan 0.000 0.505 70 T N -3.433 111.306 114.554 0.307 0.000 3.051 70 T HA -0.118 4.232 4.350 0.002 0.000 0.269 70 T C 1.798 176.682 174.700 0.307 0.000 1.127 70 T CA 1.463 63.780 62.100 0.362 0.000 1.107 70 T CB -0.182 68.926 68.868 0.399 0.000 0.898 70 T HN 0.773 nan 8.240 nan 0.000 0.517 71 Y N 3.278 123.686 120.300 0.180 0.000 2.483 71 Y HA -0.125 4.426 4.550 0.001 0.000 0.291 71 Y C 2.429 178.369 175.900 0.066 0.000 1.143 71 Y CA 1.095 59.252 58.100 0.096 0.000 1.289 71 Y CB -0.278 38.130 38.460 -0.087 0.000 0.983 71 Y HN 0.308 nan 8.280 nan 0.000 0.556 72 R N -0.686 119.793 120.500 -0.035 0.000 2.189 72 R HA -0.069 4.272 4.340 0.002 0.000 0.223 72 R C -0.205 175.808 176.300 -0.478 0.000 1.092 72 R CA 0.573 56.500 56.100 -0.288 0.000 0.989 72 R CB -0.918 29.240 30.300 -0.236 0.000 0.876 72 R HN 0.245 nan 8.270 nan 0.000 0.457 73 F N 1.570 121.467 119.950 -0.088 0.000 2.384 73 F HA 0.265 4.793 4.527 0.002 0.000 0.338 73 F C 1.557 177.289 175.800 -0.113 0.000 1.103 73 F CA -0.998 56.949 58.000 -0.088 0.000 1.157 73 F CB 1.351 40.347 39.000 -0.006 0.000 1.167 73 F HN -0.266 nan 8.300 nan 0.000 0.529 74 K N 1.744 122.197 120.400 0.088 0.000 2.059 74 K HA -0.276 4.044 4.320 0.002 0.000 0.212 74 K C 2.053 178.711 176.600 0.096 0.000 1.050 74 K CA 1.934 58.250 56.287 0.048 0.000 0.927 74 K CB -0.084 32.434 32.500 0.029 0.000 0.714 74 K HN 0.557 nan 8.250 nan 0.000 0.447 75 K N 0.862 121.319 120.400 0.096 0.000 2.020 75 K HA -0.277 4.044 4.320 0.002 0.000 0.212 75 K C 2.077 178.733 176.600 0.093 0.000 1.050 75 K CA 2.213 58.548 56.287 0.080 0.000 0.929 75 K CB -0.073 32.466 32.500 0.066 0.000 0.714 75 K HN 0.206 nan 8.250 nan 0.000 0.443 76 E N -0.790 119.484 120.200 0.124 0.000 2.158 76 E HA -0.151 4.200 4.350 0.002 0.000 0.191 76 E C 1.820 178.484 176.600 0.106 0.000 0.982 76 E CA 0.676 57.158 56.400 0.137 0.000 0.823 76 E CB -0.162 29.657 29.700 0.199 0.000 0.766 76 E HN 0.398 nan 8.360 nan 0.000 0.468 77 F N 1.375 121.201 119.950 -0.208 0.000 2.186 77 F HA -0.076 4.452 4.527 0.001 0.000 0.299 77 F C 1.558 177.264 175.800 -0.157 0.000 1.090 77 F CA 1.185 58.924 58.000 -0.435 0.000 1.307 77 F CB 0.180 38.785 39.000 -0.660 0.000 1.019 77 F HN 0.037 nan 8.300 nan 0.000 0.489 78 N N 0.419 119.136 118.700 0.029 0.000 2.322 78 N HA -0.050 4.690 4.740 0.002 0.000 0.194 78 N C -0.416 175.095 175.510 0.002 0.000 1.126 78 N CA 0.218 53.270 53.050 0.003 0.000 0.845 78 N CB -0.601 37.923 38.487 0.062 0.000 0.976 78 N HN 0.241 nan 8.380 nan 0.000 0.475 79 D N 1.909 122.320 120.400 0.018 0.000 2.472 79 D HA -0.003 4.638 4.640 0.002 0.000 0.248 79 D C -1.335 174.982 176.300 0.027 0.000 1.174 79 D CA -1.541 52.480 54.000 0.036 0.000 0.883 79 D CB 1.307 42.143 40.800 0.060 0.000 1.149 79 D HN 0.054 nan 8.370 nan 0.000 0.488 80 P HA -0.125 nan 4.420 nan 0.000 0.217 80 P C 1.018 178.354 177.300 0.061 0.000 1.148 80 P CA 0.927 64.047 63.100 0.034 0.000 0.828 80 P CB 0.179 31.900 31.700 0.034 0.000 0.783 81 S N -0.778 114.969 115.700 0.078 0.000 2.481 81 S HA -0.031 4.440 4.470 0.002 0.000 0.231 81 S C 1.393 176.127 174.600 0.223 0.000 0.996 81 S CA 0.758 59.038 58.200 0.132 0.000 0.942 81 S CB -0.666 62.578 63.200 0.074 0.000 0.768 81 S HN 0.215 nan 8.310 nan 0.000 0.520 82 N N 1.493 120.279 118.700 0.145 0.000 2.270 82 N HA 0.290 5.031 4.740 0.002 0.000 0.198 82 N C 0.122 175.617 175.510 -0.025 0.000 1.117 82 N CA -0.017 53.096 53.050 0.104 0.000 0.845 82 N CB 0.052 38.622 38.487 0.138 0.000 0.980 82 N HN 0.324 nan 8.380 nan 0.000 0.486 83 A N 0.014 122.831 122.820 -0.005 0.000 2.548 83 A HA 0.422 4.743 4.320 0.002 0.000 0.247 83 A C 1.489 179.047 177.584 -0.043 0.000 1.067 83 A CA 0.904 52.921 52.037 -0.034 0.000 0.757 83 A CB -0.373 18.629 19.000 0.003 0.000 0.996 83 A HN 0.453 nan 8.150 nan 0.000 0.504 84 G N 1.186 109.946 108.800 -0.066 0.000 2.234 84 G HA2 -0.250 3.711 3.960 0.002 0.000 0.235 84 G HA3 -0.250 3.711 3.960 0.002 0.000 0.235 84 G C 0.861 175.733 174.900 -0.047 0.000 0.997 84 G CA 0.334 45.399 45.100 -0.059 0.000 0.623 84 G HN 0.760 nan 8.290 nan 0.000 0.514 85 L N 1.934 123.104 121.223 -0.088 0.000 2.275 85 L HA -0.084 4.257 4.340 0.002 0.000 0.215 85 L C 3.175 180.071 176.870 0.042 0.000 1.119 85 L CA 1.714 56.501 54.840 -0.087 0.000 0.790 85 L CB -0.454 41.471 42.059 -0.222 0.000 0.919 85 L HN 0.583 nan 8.230 nan 0.000 0.443 86 Q N -0.235 119.566 119.800 0.000 0.000 2.297 86 Q HA -0.212 4.129 4.340 0.002 0.000 0.208 86 Q C 1.284 177.463 176.000 0.298 0.000 0.981 86 Q CA 1.372 57.261 55.803 0.143 0.000 0.876 86 Q CB -0.711 28.024 28.738 -0.005 0.000 0.921 86 Q HN 0.504 nan 8.270 nan 0.000 0.446 87 N N 1.310 120.128 118.700 0.197 0.000 2.188 87 N HA -0.063 4.678 4.740 0.002 0.000 0.184 87 N C 1.933 177.577 175.510 0.223 0.000 1.018 87 N CA 1.577 54.758 53.050 0.218 0.000 0.858 87 N CB -0.610 37.986 38.487 0.181 0.000 0.989 87 N HN 0.529 nan 8.380 nan 0.000 0.426 88 G N -0.298 108.601 108.800 0.165 0.000 2.421 88 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 88 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 88 G C 1.409 176.449 174.900 0.234 0.000 1.143 88 G CA -0.014 45.158 45.100 0.120 0.000 0.784 88 G HN 0.273 nan 8.290 nan 0.000 0.541 89 F N 1.895 121.961 119.950 0.193 0.000 2.075 89 F HA -0.074 4.454 4.527 0.002 0.000 0.297 89 F C 2.908 178.861 175.800 0.255 0.000 1.113 89 F CA 2.063 60.253 58.000 0.316 0.000 1.218 89 F CB -0.012 39.317 39.000 0.547 0.000 0.984 89 F HN 0.041 nan 8.300 nan 0.000 0.472 90 K N -0.066 120.513 120.400 0.299 0.000 2.147 90 K HA -0.177 4.144 4.320 0.002 0.000 0.205 90 K C 1.798 178.391 176.600 -0.013 0.000 1.049 90 K CA 1.307 57.667 56.287 0.122 0.000 0.936 90 K CB -1.360 31.256 32.500 0.193 0.000 0.722 90 K HN 0.551 nan 8.250 nan 0.000 0.446 91 F N 1.020 120.856 119.950 -0.190 0.000 2.134 91 F HA -0.001 4.527 4.527 0.001 0.000 0.299 91 F C 1.693 177.326 175.800 -0.278 0.000 1.097 91 F CA 1.431 59.194 58.000 -0.394 0.000 1.264 91 F CB -0.111 38.475 39.000 -0.690 0.000 1.001 91 F HN -0.034 nan 8.300 nan 0.000 0.479 92 L N -0.263 120.967 121.223 0.012 0.000 2.341 92 L HA -0.066 4.275 4.340 0.002 0.000 0.214 92 L C 2.280 179.035 176.870 -0.193 0.000 1.115 92 L CA 0.658 55.456 54.840 -0.071 0.000 0.820 92 L CB -0.664 41.426 42.059 0.051 0.000 0.944 92 L HN 0.169 nan 8.230 nan 0.000 0.452 93 E N 0.731 120.775 120.200 -0.260 0.000 2.033 93 E HA -0.229 4.122 4.350 0.002 0.000 0.199 93 E C -0.598 175.906 176.600 -0.159 0.000 1.011 93 E CA 1.799 58.053 56.400 -0.243 0.000 0.815 93 E CB -0.778 28.777 29.700 -0.243 0.000 0.755 93 E HN 0.393 nan 8.360 nan 0.000 0.451 94 P HA -0.158 nan 4.420 nan 0.000 0.219 94 P C 1.311 178.524 177.300 -0.144 0.000 1.146 94 P CA 1.301 64.300 63.100 -0.169 0.000 0.808 94 P CB -0.077 31.494 31.700 -0.216 0.000 0.779 95 I N -1.256 119.225 120.570 -0.148 0.000 2.353 95 I HA -0.184 3.987 4.170 0.002 0.000 0.248 95 I C 2.772 178.914 176.117 0.042 0.000 1.119 95 I CA 1.094 62.363 61.300 -0.051 0.000 1.417 95 I CB -0.766 37.163 38.000 -0.118 0.000 1.078 95 I HN 0.009 nan 8.210 nan 0.000 0.421 96 H N 0.669 119.653 119.070 -0.144 0.000 2.353 96 H HA -0.177 4.380 4.556 0.001 0.000 0.300 96 H C 2.409 177.638 175.328 -0.166 0.000 1.090 96 H CA 1.260 57.205 56.048 -0.172 0.000 1.327 96 H CB 0.324 29.963 29.762 -0.205 0.000 1.383 96 H HN -0.017 nan 8.280 nan 0.000 0.508 97 K N 0.314 120.690 120.400 -0.041 0.000 2.147 97 K HA -0.136 4.185 4.320 0.002 0.000 0.205 97 K C 1.948 178.452 176.600 -0.160 0.000 1.049 97 K CA 1.438 57.651 56.287 -0.122 0.000 0.936 97 K CB -0.158 32.268 32.500 -0.123 0.000 0.722 97 K HN 0.544 nan 8.250 nan 0.000 0.446 98 E N -1.626 118.456 120.200 -0.198 0.000 2.158 98 E HA 0.026 4.376 4.350 0.002 0.000 0.191 98 E C -0.370 175.828 176.600 -0.669 0.000 0.982 98 E CA 0.677 56.810 56.400 -0.445 0.000 0.823 98 E CB 0.241 29.618 29.700 -0.539 0.000 0.766 98 E HN 0.444 nan 8.360 nan 0.000 0.468 99 F N 0.293 120.111 119.950 -0.219 0.000 2.531 99 F HA 0.267 4.794 4.527 0.001 0.000 0.333 99 F C -1.923 173.558 175.800 -0.532 0.000 1.292 99 F CA -1.873 55.841 58.000 -0.477 0.000 1.184 99 F CB 1.509 40.095 39.000 -0.691 0.000 1.426 99 F HN -0.041 nan 8.300 nan 0.000 0.559 100 P HA -0.137 nan 4.420 nan 0.000 0.230 100 P C 1.358 178.650 177.300 -0.012 0.000 1.158 100 P CA 1.050 64.090 63.100 -0.101 0.000 0.769 100 P CB -0.114 31.531 31.700 -0.093 0.000 0.807 101 W N -0.712 120.651 121.300 0.104 0.000 2.678 101 W HA 0.219 4.880 4.660 0.001 0.000 0.256 101 W C 0.600 177.191 176.519 0.120 0.000 1.280 101 W CA -0.513 56.882 57.345 0.084 0.000 1.345 101 W CB -1.098 28.391 29.460 0.048 0.000 1.118 101 W HN -0.147 nan 8.180 nan 0.000 0.629 102 I N 3.885 124.302 120.570 -0.256 0.000 2.529 102 I HA 0.036 4.207 4.170 0.002 0.000 0.284 102 I C 1.148 177.301 176.117 0.060 0.000 1.082 102 I CA -0.090 61.120 61.300 -0.151 0.000 1.406 102 I CB 1.159 38.771 38.000 -0.646 0.000 1.405 102 I HN -0.112 nan 8.210 nan 0.000 0.548 103 S N 4.328 120.092 115.700 0.106 0.000 2.600 103 S HA 0.146 4.617 4.470 0.002 0.000 0.265 103 S C 0.982 175.507 174.600 -0.124 0.000 1.325 103 S CA -0.360 57.865 58.200 0.042 0.000 1.002 103 S CB 1.575 64.792 63.200 0.029 0.000 0.921 103 S HN 0.727 nan 8.310 nan 0.000 0.554 104 S N 1.653 117.262 115.700 -0.152 0.000 2.355 104 S HA 0.020 4.491 4.470 0.002 0.000 0.222 104 S C 2.165 176.419 174.600 -0.576 0.000 1.031 104 S CA 1.206 59.120 58.200 -0.477 0.000 0.993 104 S CB -1.253 61.797 63.200 -0.250 0.000 0.859 104 S HN 0.955 nan 8.310 nan 0.000 0.453 105 G N 1.697 110.390 108.800 -0.179 0.000 2.442 105 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 105 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 105 G C 1.027 175.962 174.900 0.057 0.000 1.141 105 G CA 1.117 46.223 45.100 0.011 0.000 0.763 105 G HN 0.372 nan 8.290 nan 0.000 0.554 106 D N -0.087 120.347 120.400 0.057 0.000 2.117 106 D HA -0.070 4.571 4.640 0.002 0.000 0.198 106 D C 2.387 178.798 176.300 0.186 0.000 0.982 106 D CA 0.461 54.657 54.000 0.325 0.000 0.828 106 D CB -0.304 40.766 40.800 0.449 0.000 0.967 106 D HN 0.250 nan 8.370 nan 0.000 0.464 107 L N -0.123 121.001 121.223 -0.165 0.000 1.994 107 L HA -0.109 4.232 4.340 0.002 0.000 0.208 107 L C 2.149 178.943 176.870 -0.127 0.000 1.071 107 L CA 1.544 56.189 54.840 -0.324 0.000 0.745 107 L CB -0.686 40.960 42.059 -0.688 0.000 0.892 107 L HN -0.006 nan 8.230 nan 0.000 0.431 108 F N -0.521 119.434 119.950 0.008 0.000 2.171 108 F HA -0.224 4.304 4.527 0.001 0.000 0.300 108 F C 2.665 178.500 175.800 0.058 0.000 1.090 108 F CA 0.883 58.907 58.000 0.039 0.000 1.293 108 F CB -0.779 38.265 39.000 0.074 0.000 1.013 108 F HN 0.305 nan 8.300 nan 0.000 0.486 109 S N 0.408 116.282 115.700 0.291 0.000 2.395 109 S HA -0.137 4.334 4.470 0.002 0.000 0.225 109 S C 1.803 176.493 174.600 0.150 0.000 1.027 109 S CA 0.666 59.034 58.200 0.281 0.000 0.965 109 S CB -0.802 62.647 63.200 0.415 0.000 0.812 109 S HN 0.303 nan 8.310 nan 0.000 0.482 110 L N 2.840 124.028 121.223 -0.058 0.000 2.141 110 L HA 0.238 4.579 4.340 0.002 0.000 0.209 110 L C 2.360 179.084 176.870 -0.244 0.000 1.094 110 L CA 1.630 56.190 54.840 -0.467 0.000 0.763 110 L CB -1.340 40.258 42.059 -0.768 0.000 0.908 110 L HN 0.378 nan 8.230 nan 0.000 0.437 111 G N -0.831 107.905 108.800 -0.108 0.000 2.446 111 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 111 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 111 G C 1.515 176.406 174.900 -0.015 0.000 1.168 111 G CA 0.660 45.722 45.100 -0.064 0.000 0.771 111 G HN 0.573 nan 8.290 nan 0.000 0.551 112 G N 0.279 109.142 108.800 0.106 0.000 2.421 112 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 112 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 112 G C 1.803 176.866 174.900 0.271 0.000 1.171 112 G CA 1.229 46.485 45.100 0.260 0.000 0.775 112 G HN 0.323 nan 8.290 nan 0.000 0.543 113 V N 1.126 121.191 119.914 0.250 0.000 2.332 113 V HA -0.207 3.914 4.120 0.002 0.000 0.248 113 V C 3.196 179.355 176.094 0.108 0.000 1.055 113 V CA 2.422 64.868 62.300 0.244 0.000 1.038 113 V CB -0.967 30.982 31.823 0.209 0.000 0.651 113 V HN 0.415 nan 8.190 nan 0.000 0.450 114 T N 0.413 114.929 114.554 -0.064 0.000 2.684 114 T HA -0.195 4.156 4.350 0.002 0.000 0.267 114 T C 2.074 176.648 174.700 -0.209 0.000 1.036 114 T CA 1.702 63.597 62.100 -0.341 0.000 1.148 114 T CB -0.504 67.939 68.868 -0.709 0.000 0.863 114 T HN 0.582 nan 8.240 nan 0.000 0.436 115 A N 1.060 123.804 122.820 -0.126 0.000 1.883 115 A HA -0.074 4.247 4.320 0.002 0.000 0.217 115 A C 2.623 180.160 177.584 -0.077 0.000 1.186 115 A CA 1.605 53.590 52.037 -0.086 0.000 0.624 115 A CB -1.137 17.833 19.000 -0.049 0.000 0.822 115 A HN 0.345 nan 8.150 nan 0.000 0.444 116 V N 0.028 119.879 119.914 -0.105 0.000 2.255 116 V HA -0.342 3.779 4.120 0.002 0.000 0.247 116 V C 2.677 178.613 176.094 -0.264 0.000 1.051 116 V CA 2.349 64.481 62.300 -0.280 0.000 1.018 116 V CB -1.016 30.557 31.823 -0.417 0.000 0.641 116 V HN 0.646 nan 8.190 nan 0.000 0.445 117 Q N -0.658 119.070 119.800 -0.120 0.000 2.124 117 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 117 Q C 2.218 178.222 176.000 0.008 0.000 0.977 117 Q CA 1.259 57.042 55.803 -0.034 0.000 0.850 117 Q CB -0.158 28.665 28.738 0.142 0.000 0.901 117 Q HN 0.599 nan 8.270 nan 0.000 0.429 118 E N 0.023 120.226 120.200 0.004 0.000 2.358 118 E HA -0.019 4.332 4.350 0.002 0.000 0.195 118 E C 1.261 177.873 176.600 0.020 0.000 1.010 118 E CA 0.640 57.050 56.400 0.017 0.000 0.856 118 E CB 0.123 29.810 29.700 -0.022 0.000 0.795 118 E HN 0.432 nan 8.360 nan 0.000 0.504 119 M N 0.002 119.605 119.600 0.005 0.000 2.530 119 M HA 0.061 4.542 4.480 0.002 0.000 0.231 119 M C -0.277 176.065 176.300 0.069 0.000 1.180 119 M CA 0.248 55.575 55.300 0.046 0.000 0.985 119 M CB 0.171 32.814 32.600 0.072 0.000 1.623 119 M HN -0.063 nan 8.290 nan 0.000 0.475 120 Q N -1.008 118.813 119.800 0.034 0.000 2.506 120 Q HA -0.129 4.212 4.340 0.002 0.000 0.268 120 Q C 0.426 176.429 176.000 0.005 0.000 1.002 120 Q CA 0.259 56.099 55.803 0.061 0.000 1.052 120 Q CB -2.180 26.632 28.738 0.123 0.000 1.383 120 Q HN 0.732 nan 8.270 nan 0.000 0.537 121 G N 1.061 109.710 108.800 -0.252 0.000 2.535 121 G HA2 0.531 4.492 3.960 0.002 0.000 0.282 121 G HA3 0.531 4.492 3.960 0.002 0.000 0.282 121 G C -2.114 172.390 174.900 -0.660 0.000 1.350 121 G CA -0.674 43.933 45.100 -0.822 0.000 1.039 121 G HN 0.041 nan 8.290 nan 0.000 0.509 122 P HA 0.239 nan 4.420 nan 0.000 0.274 122 P C -0.740 176.420 177.300 -0.233 0.000 1.256 122 P CA -0.486 62.368 63.100 -0.409 0.000 0.795 122 P CB 0.785 32.238 31.700 -0.411 0.000 1.038 123 K N 1.189 121.538 120.400 -0.085 0.000 2.249 123 K HA 0.368 4.689 4.320 0.002 0.000 0.280 123 K C 0.053 176.656 176.600 0.006 0.000 1.033 123 K CA -0.348 55.931 56.287 -0.014 0.000 0.946 123 K CB 0.370 32.874 32.500 0.007 0.000 1.005 123 K HN 0.407 nan 8.250 nan 0.000 0.469 124 I N 4.930 125.542 120.570 0.071 0.000 2.382 124 I HA 0.248 4.419 4.170 0.002 0.000 0.285 124 I C -2.328 173.879 176.117 0.150 0.000 1.007 124 I CA -2.773 58.603 61.300 0.126 0.000 1.142 124 I CB 1.104 39.250 38.000 0.244 0.000 1.289 124 I HN 0.122 nan 8.210 nan 0.000 0.453 125 P HA 0.079 nan 4.420 nan 0.000 0.268 125 P C -1.057 176.322 177.300 0.132 0.000 1.205 125 P CA 0.155 63.277 63.100 0.036 0.000 0.771 125 P CB 0.604 32.271 31.700 -0.055 0.000 0.858 126 W N 3.916 125.158 121.300 -0.097 0.000 3.022 126 W HA 0.484 5.145 4.660 0.002 0.000 0.335 126 W C -1.015 175.377 176.519 -0.213 0.000 1.133 126 W CA -0.655 56.659 57.345 -0.052 0.000 1.219 126 W CB 1.784 31.363 29.460 0.200 0.000 1.409 126 W HN 0.209 nan 8.180 nan 0.000 0.507 127 R N 4.254 124.147 120.500 -1.012 0.000 2.562 127 R HA 0.586 4.927 4.340 0.002 0.000 0.298 127 R C -0.248 175.090 176.300 -1.603 0.000 0.961 127 R CA -0.754 54.639 56.100 -1.179 0.000 0.881 127 R CB 1.188 30.840 30.300 -1.080 0.000 1.159 127 R HN 0.644 nan 8.270 nan 0.000 0.450 128 C N -0.500 118.062 119.300 -1.230 0.000 2.347 128 C HA 0.917 5.378 4.460 0.002 0.000 0.366 128 C C 1.333 176.176 174.990 -0.245 0.000 1.241 128 C CA 0.457 58.977 59.018 -0.830 0.000 2.360 128 C CB 0.577 27.950 27.740 -0.611 0.000 2.290 128 C HN 1.050 nan 8.230 nan 0.000 0.587 129 G N 0.705 109.487 108.800 -0.029 0.000 2.227 129 G HA2 -0.088 3.873 3.960 0.002 0.000 0.168 129 G HA3 -0.088 3.873 3.960 0.002 0.000 0.168 129 G C -0.005 174.902 174.900 0.012 0.000 1.006 129 G CA -0.448 44.688 45.100 0.060 0.000 0.684 129 G HN 0.920 nan 8.290 nan 0.000 0.489 130 R N -0.015 120.450 120.500 -0.059 0.000 2.643 130 R HA 0.519 4.860 4.340 0.002 0.000 0.270 130 R C -0.251 175.802 176.300 -0.412 0.000 1.061 130 R CA 0.097 56.017 56.100 -0.301 0.000 1.107 130 R CB 1.335 31.537 30.300 -0.163 0.000 0.999 130 R HN 0.078 nan 8.270 nan 0.000 0.460 131 V N 2.718 122.093 119.914 -0.899 0.000 2.531 131 V HA 0.101 4.222 4.120 0.002 0.000 0.301 131 V C -0.710 175.171 176.094 -0.354 0.000 1.034 131 V CA -1.033 60.991 62.300 -0.460 0.000 0.865 131 V CB 1.966 33.615 31.823 -0.291 0.000 0.995 131 V HN 0.687 nan 8.190 nan 0.000 0.424 132 D N 3.175 123.501 120.400 -0.123 0.000 2.493 132 D HA 0.328 4.969 4.640 0.002 0.000 0.240 132 D C 0.583 176.924 176.300 0.068 0.000 1.142 132 D CA 0.571 54.563 54.000 -0.014 0.000 0.872 132 D CB 0.993 41.802 40.800 0.016 0.000 1.173 132 D HN 0.800 nan 8.370 nan 0.000 0.467 133 T N -0.617 114.031 114.554 0.157 0.000 2.950 133 T HA 0.703 5.054 4.350 0.002 0.000 0.288 133 T C -2.701 172.199 174.700 0.333 0.000 1.035 133 T CA -2.081 60.156 62.100 0.227 0.000 1.028 133 T CB 1.935 70.952 68.868 0.249 0.000 1.109 133 T HN -0.004 nan 8.240 nan 0.000 0.514 134 P HA 0.246 nan 4.420 nan 0.000 0.274 134 P C 0.695 177.881 177.300 -0.189 0.000 1.237 134 P CA -0.334 62.833 63.100 0.112 0.000 0.793 134 P CB 0.660 32.384 31.700 0.040 0.000 0.977 135 E N 0.970 120.729 120.200 -0.736 0.000 2.187 135 E HA -0.270 4.081 4.350 0.002 0.000 0.199 135 E C 1.075 177.305 176.600 -0.616 0.000 1.004 135 E CA 1.690 57.190 56.400 -1.499 0.000 0.813 135 E CB -0.109 28.972 29.700 -1.032 0.000 0.736 135 E HN 0.495 nan 8.360 nan 0.000 0.468 136 D N -0.852 119.371 120.400 -0.295 0.000 2.355 136 D HA -0.098 4.543 4.640 0.002 0.000 0.218 136 D C 1.454 177.721 176.300 -0.054 0.000 1.004 136 D CA 1.233 55.150 54.000 -0.138 0.000 0.880 136 D CB -0.301 40.448 40.800 -0.085 0.000 0.911 136 D HN 0.208 nan 8.370 nan 0.000 0.528 137 T N -3.102 111.443 114.554 -0.015 0.000 3.107 137 T HA 0.070 4.421 4.350 0.002 0.000 0.249 137 T C 0.636 175.401 174.700 0.109 0.000 1.096 137 T CA -0.360 61.790 62.100 0.082 0.000 1.012 137 T CB -0.707 68.254 68.868 0.155 0.000 0.977 137 T HN -0.097 nan 8.240 nan 0.000 0.527 138 T N 5.848 120.447 114.554 0.075 0.000 2.817 138 T HA 0.284 4.635 4.350 0.002 0.000 0.295 138 T C -2.309 172.446 174.700 0.091 0.000 0.958 138 T CA -0.913 61.263 62.100 0.127 0.000 1.157 138 T CB 0.715 69.648 68.868 0.109 0.000 0.898 138 T HN 0.321 nan 8.240 nan 0.000 0.536 139 P HA 0.212 nan 4.420 nan 0.000 0.274 139 P C -0.261 177.080 177.300 0.067 0.000 1.231 139 P CA -0.523 62.626 63.100 0.082 0.000 0.790 139 P CB 0.755 32.509 31.700 0.090 0.000 0.951 140 D N 1.373 121.801 120.400 0.048 0.000 2.368 140 D HA 0.076 4.717 4.640 0.002 0.000 0.240 140 D C 0.487 176.814 176.300 0.045 0.000 1.169 140 D CA 0.308 54.333 54.000 0.041 0.000 0.906 140 D CB 0.364 41.182 40.800 0.030 0.000 1.187 140 D HN 0.294 nan 8.370 nan 0.000 0.435 141 N N -0.349 118.376 118.700 0.043 0.000 2.415 141 N HA 0.309 5.049 4.740 0.002 0.000 0.248 141 N C 1.229 176.763 175.510 0.040 0.000 1.271 141 N CA 0.527 53.603 53.050 0.042 0.000 0.913 141 N CB 0.645 39.156 38.487 0.040 0.000 1.129 141 N HN 0.626 nan 8.380 nan 0.000 0.444 142 G N -0.180 108.644 108.800 0.041 0.000 2.159 142 G HA2 -0.266 3.695 3.960 0.002 0.000 0.227 142 G HA3 -0.266 3.695 3.960 0.002 0.000 0.227 142 G C 0.805 175.749 174.900 0.073 0.000 0.986 142 G CA -0.073 45.059 45.100 0.055 0.000 0.651 142 G HN 0.562 nan 8.290 nan 0.000 0.523 143 R N -0.593 119.944 120.500 0.061 0.000 2.280 143 R HA 0.340 4.681 4.340 0.002 0.000 0.195 143 R C 1.022 177.415 176.300 0.155 0.000 0.935 143 R CA 0.057 56.212 56.100 0.093 0.000 1.033 143 R CB 0.251 30.579 30.300 0.046 0.000 0.964 143 R HN 0.391 nan 8.270 nan 0.000 0.489 144 L N 3.068 124.313 121.223 0.035 0.000 2.375 144 L HA 0.318 4.659 4.340 0.002 0.000 0.271 144 L C -1.880 174.945 176.870 -0.075 0.000 1.107 144 L CA -2.142 52.643 54.840 -0.091 0.000 0.806 144 L CB 0.699 42.541 42.059 -0.362 0.000 1.146 144 L HN -0.137 nan 8.230 nan 0.000 0.447 145 P HA 0.152 nan 4.420 nan 0.000 0.277 145 P C -1.359 175.905 177.300 -0.059 0.000 1.240 145 P CA -0.565 62.300 63.100 -0.392 0.000 0.798 145 P CB 1.041 32.089 31.700 -1.087 0.000 0.979 146 D N 0.653 121.049 120.400 -0.007 0.000 2.313 146 D HA 0.256 4.897 4.640 0.002 0.000 0.247 146 D C 1.035 177.302 176.300 -0.055 0.000 1.094 146 D CA -0.341 53.619 54.000 -0.067 0.000 0.925 146 D CB 1.177 41.851 40.800 -0.210 0.000 1.188 146 D HN 0.360 nan 8.370 nan 0.000 0.430 147 A N 1.017 123.844 122.820 0.012 0.000 2.147 147 A HA -0.062 4.259 4.320 0.002 0.000 0.211 147 A C 0.953 178.540 177.584 0.005 0.000 1.160 147 A CA 0.313 52.351 52.037 0.001 0.000 0.781 147 A CB 0.042 18.996 19.000 -0.077 0.000 0.842 147 A HN 0.517 nan 8.150 nan 0.000 0.475 148 D N -0.335 120.081 120.400 0.026 0.000 2.460 148 D HA 0.126 4.767 4.640 0.002 0.000 0.229 148 D C 0.165 176.458 176.300 -0.012 0.000 1.170 148 D CA -0.015 54.018 54.000 0.055 0.000 0.827 148 D CB 0.120 40.976 40.800 0.093 0.000 0.973 148 D HN 0.087 nan 8.370 nan 0.000 0.496 149 K N 0.375 120.741 120.400 -0.057 0.000 2.307 149 K HA 0.345 4.666 4.320 0.002 0.000 0.239 149 K C 0.173 176.844 176.600 0.118 0.000 1.083 149 K CA -0.595 55.656 56.287 -0.060 0.000 0.913 149 K CB 0.976 33.245 32.500 -0.386 0.000 1.322 149 K HN 0.165 nan 8.250 nan 0.000 0.514 150 D N -1.560 118.952 120.400 0.188 0.000 2.506 150 D HA 0.309 4.950 4.640 0.002 0.000 0.254 150 D C 0.639 177.117 176.300 0.296 0.000 1.089 150 D CA -0.608 53.528 54.000 0.226 0.000 1.050 150 D CB 0.943 41.858 40.800 0.191 0.000 1.221 150 D HN 0.331 nan 8.370 nan 0.000 0.589 151 A N -0.055 122.931 122.820 0.278 0.000 2.024 151 A HA 0.013 4.334 4.320 0.002 0.000 0.220 151 A C 1.993 179.777 177.584 0.334 0.000 1.164 151 A CA 2.116 54.374 52.037 0.370 0.000 0.643 151 A CB -1.340 17.871 19.000 0.351 0.000 0.806 151 A HN 0.693 nan 8.150 nan 0.000 0.451 152 G N -1.654 107.293 108.800 0.245 0.000 2.402 152 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 152 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 152 G C 1.520 176.565 174.900 0.241 0.000 1.162 152 G CA 1.151 46.368 45.100 0.196 0.000 0.777 152 G HN 0.601 nan 8.290 nan 0.000 0.539 153 Y N 1.395 121.806 120.300 0.184 0.000 2.145 153 Y HA -0.161 4.390 4.550 0.001 0.000 0.286 153 Y C 2.805 178.873 175.900 0.279 0.000 1.145 153 Y CA 1.805 60.023 58.100 0.197 0.000 1.148 153 Y CB -0.419 38.135 38.460 0.156 0.000 0.981 153 Y HN 0.029 nan 8.280 nan 0.000 0.507 154 V N 1.230 121.358 119.914 0.357 0.000 2.287 154 V HA -0.360 3.761 4.120 0.002 0.000 0.248 154 V C 2.576 178.937 176.094 0.446 0.000 1.053 154 V CA 2.435 64.976 62.300 0.401 0.000 1.027 154 V CB -0.845 31.235 31.823 0.429 0.000 0.646 154 V HN 0.407 nan 8.190 nan 0.000 0.447 155 R N -0.424 120.311 120.500 0.392 0.000 2.073 155 R HA -0.179 4.162 4.340 0.002 0.000 0.234 155 R C 2.440 178.873 176.300 0.222 0.000 1.134 155 R CA 2.217 58.516 56.100 0.333 0.000 0.952 155 R CB -0.572 29.850 30.300 0.203 0.000 0.850 155 R HN 0.504 nan 8.270 nan 0.000 0.433 156 T N 0.578 115.214 114.554 0.136 0.000 2.708 156 T HA -0.169 4.182 4.350 0.002 0.000 0.266 156 T C 1.311 176.014 174.700 0.004 0.000 1.037 156 T CA 1.573 63.706 62.100 0.056 0.000 1.146 156 T CB -0.370 68.520 68.868 0.036 0.000 0.865 156 T HN 0.314 nan 8.240 nan 0.000 0.435 157 F N 0.910 120.748 119.950 -0.186 0.000 2.069 157 F HA -0.100 4.428 4.527 0.002 0.000 0.298 157 F C 1.728 177.452 175.800 -0.127 0.000 1.113 157 F CA 1.415 59.252 58.000 -0.271 0.000 1.214 157 F CB -0.541 38.120 39.000 -0.565 0.000 0.978 157 F HN 0.150 nan 8.300 nan 0.000 0.474 158 F N 0.185 120.137 119.950 0.004 0.000 2.451 158 F HA -0.155 4.373 4.527 0.001 0.000 0.299 158 F C 2.431 178.198 175.800 -0.055 0.000 1.101 158 F CA 0.753 58.756 58.000 0.006 0.000 1.436 158 F CB -0.401 38.711 39.000 0.187 0.000 1.074 158 F HN 0.043 nan 8.300 nan 0.000 0.553 159 Q N 0.206 120.058 119.800 0.086 0.000 2.167 159 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 159 Q C 2.282 178.248 176.000 -0.057 0.000 0.970 159 Q CA 1.023 56.850 55.803 0.039 0.000 0.855 159 Q CB -0.409 28.350 28.738 0.035 0.000 0.911 159 Q HN 0.385 nan 8.270 nan 0.000 0.438 160 R N 0.091 120.487 120.500 -0.174 0.000 2.189 160 R HA -0.032 4.309 4.340 0.002 0.000 0.223 160 R C 1.357 177.520 176.300 -0.230 0.000 1.092 160 R CA 0.597 56.543 56.100 -0.256 0.000 0.989 160 R CB 0.090 30.193 30.300 -0.329 0.000 0.876 160 R HN 0.203 nan 8.270 nan 0.000 0.457 161 L N 0.243 121.433 121.223 -0.054 0.000 2.667 161 L HA 0.158 4.499 4.340 0.002 0.000 0.232 161 L C 0.032 177.099 176.870 0.329 0.000 1.138 161 L CA -0.226 54.764 54.840 0.251 0.000 0.921 161 L CB 0.072 42.300 42.059 0.281 0.000 1.180 161 L HN 0.189 nan 8.230 nan 0.000 0.487 162 N N 0.462 119.270 118.700 0.180 0.000 2.747 162 N HA -0.163 4.578 4.740 0.002 0.000 0.249 162 N C -0.384 175.217 175.510 0.151 0.000 1.107 162 N CA 0.782 53.929 53.050 0.162 0.000 0.707 162 N CB -0.382 38.263 38.487 0.263 0.000 1.054 162 N HN 0.102 nan 8.380 nan 0.000 0.555 163 M N 0.448 120.156 119.600 0.180 0.000 2.300 163 M HA 0.332 4.813 4.480 0.002 0.000 0.348 163 M C 0.775 177.148 176.300 0.122 0.000 1.151 163 M CA -0.645 54.745 55.300 0.150 0.000 1.046 163 M CB 1.323 34.042 32.600 0.199 0.000 1.647 163 M HN 0.280 nan 8.290 nan 0.000 0.451 164 N N 1.175 119.925 118.700 0.083 0.000 2.476 164 N HA 0.225 4.966 4.740 0.002 0.000 0.287 164 N C 0.099 175.668 175.510 0.098 0.000 1.262 164 N CA -0.342 52.758 53.050 0.084 0.000 0.980 164 N CB 0.413 38.937 38.487 0.062 0.000 1.163 164 N HN 0.357 nan 8.380 nan 0.000 0.592 165 D N -0.420 120.057 120.400 0.128 0.000 2.104 165 D HA -0.174 4.467 4.640 0.002 0.000 0.194 165 D C 1.755 178.161 176.300 0.176 0.000 0.994 165 D CA 1.427 55.566 54.000 0.233 0.000 0.830 165 D CB -0.171 40.724 40.800 0.158 0.000 0.959 165 D HN 0.657 nan 8.370 nan 0.000 0.452 166 R N 0.878 121.445 120.500 0.113 0.000 2.073 166 R HA -0.141 4.200 4.340 0.002 0.000 0.234 166 R C 2.007 178.383 176.300 0.127 0.000 1.134 166 R CA 1.519 57.689 56.100 0.117 0.000 0.952 166 R CB -0.005 30.353 30.300 0.097 0.000 0.850 166 R HN 0.215 nan 8.270 nan 0.000 0.433 167 E N -0.272 119.965 120.200 0.062 0.000 2.077 167 E HA -0.172 4.179 4.350 0.002 0.000 0.193 167 E C 2.056 178.583 176.600 -0.121 0.000 0.989 167 E CA 1.529 57.928 56.400 -0.001 0.000 0.800 167 E CB -0.027 29.666 29.700 -0.011 0.000 0.746 167 E HN 0.177 nan 8.360 nan 0.000 0.452 168 V N 1.126 120.916 119.914 -0.205 0.000 2.261 168 V HA -0.239 3.882 4.120 0.002 0.000 0.246 168 V C 2.375 178.264 176.094 -0.342 0.000 1.047 168 V CA 1.499 63.495 62.300 -0.506 0.000 1.015 168 V CB -0.393 31.157 31.823 -0.454 0.000 0.642 168 V HN 0.133 nan 8.190 nan 0.000 0.446 169 V N 0.168 120.006 119.914 -0.126 0.000 2.490 169 V HA -0.225 3.895 4.120 0.002 0.000 0.250 169 V C 2.626 178.873 176.094 0.256 0.000 1.061 169 V CA 1.837 64.163 62.300 0.044 0.000 1.064 169 V CB -1.092 30.807 31.823 0.126 0.000 0.670 169 V HN 0.555 nan 8.190 nan 0.000 0.461 170 A N -0.160 122.831 122.820 0.285 0.000 1.855 170 A HA -0.133 4.188 4.320 0.002 0.000 0.215 170 A C 2.215 180.017 177.584 0.364 0.000 1.191 170 A CA 1.640 53.892 52.037 0.358 0.000 0.613 170 A CB -0.580 18.574 19.000 0.256 0.000 0.829 170 A HN 0.458 nan 8.150 nan 0.000 0.442 171 L N -1.733 119.515 121.223 0.042 0.000 2.079 171 L HA -0.220 4.121 4.340 0.002 0.000 0.210 171 L C 2.738 179.481 176.870 -0.212 0.000 1.081 171 L CA 1.727 56.514 54.840 -0.089 0.000 0.752 171 L CB -0.366 41.517 42.059 -0.293 0.000 0.896 171 L HN 0.431 nan 8.230 nan 0.000 0.433 172 M N -0.203 119.178 119.600 -0.365 0.000 2.374 172 M HA -0.068 4.413 4.480 0.002 0.000 0.264 172 M C 1.908 177.519 176.300 -1.149 0.000 1.067 172 M CA 1.282 56.145 55.300 -0.727 0.000 1.103 172 M CB -0.499 31.772 32.600 -0.548 0.000 1.402 172 M HN 0.149 nan 8.290 nan 0.000 0.444 173 G N -0.997 107.386 108.800 -0.695 0.000 2.535 173 G HA2 -0.050 3.911 3.960 0.002 0.000 0.218 173 G HA3 -0.050 3.911 3.960 0.002 0.000 0.218 173 G C 1.428 175.880 174.900 -0.747 0.000 1.122 173 G CA 0.697 45.271 45.100 -0.877 0.000 0.769 173 G HN 0.596 nan 8.290 nan 0.000 0.549 174 A N -0.074 122.404 122.820 -0.570 0.000 2.172 174 A HA 0.043 4.364 4.320 0.002 0.000 0.216 174 A C 1.586 178.839 177.584 -0.552 0.000 1.154 174 A CA 0.599 52.358 52.037 -0.464 0.000 0.701 174 A CB -0.580 18.315 19.000 -0.175 0.000 0.789 174 A HN 0.600 nan 8.150 nan 0.000 0.465 175 H N -1.082 117.390 119.070 -0.996 0.000 2.566 175 H HA 0.310 4.867 4.556 0.001 0.000 0.280 175 H C 1.798 176.410 175.328 -1.193 0.000 1.042 175 H CA 0.028 55.219 56.048 -1.429 0.000 1.168 175 H CB 0.255 28.887 29.762 -1.884 0.000 1.340 175 H HN 0.565 nan 8.280 nan 0.000 0.597 176 A N 0.470 122.945 122.820 -0.574 0.000 2.095 176 A HA 0.139 4.460 4.320 0.002 0.000 0.212 176 A C 0.678 178.218 177.584 -0.073 0.000 1.162 176 A CA 0.015 51.894 52.037 -0.265 0.000 0.753 176 A CB 0.258 19.067 19.000 -0.318 0.000 0.840 176 A HN 0.190 nan 8.150 nan 0.000 0.468 177 L N -0.520 120.645 121.223 -0.096 0.000 2.307 177 L HA 0.607 4.948 4.340 0.002 0.000 0.282 177 L C 1.155 178.229 176.870 0.339 0.000 1.051 177 L CA 0.119 55.018 54.840 0.098 0.000 0.804 177 L CB 0.973 43.052 42.059 0.034 0.000 1.197 177 L HN 0.534 nan 8.230 nan 0.000 0.431 178 G N 2.692 111.653 108.800 0.269 0.000 2.525 178 G HA2 -0.203 3.758 3.960 0.002 0.000 0.248 178 G HA3 -0.203 3.758 3.960 0.002 0.000 0.248 178 G C -0.690 174.266 174.900 0.093 0.000 1.238 178 G CA 0.256 45.494 45.100 0.230 0.000 0.926 178 G HN 1.022 nan 8.290 nan 0.000 0.574 179 K N -2.178 118.155 120.400 -0.112 0.000 2.680 179 K HA 0.664 4.985 4.320 0.002 0.000 0.295 179 K C -0.413 175.764 176.600 -0.704 0.000 1.052 179 K CA -0.204 55.663 56.287 -0.701 0.000 0.863 179 K CB 0.789 32.957 32.500 -0.553 0.000 1.549 179 K HN 1.466 nan 8.250 nan 0.000 0.391 180 T N -1.012 113.031 114.554 -0.853 0.000 2.922 180 T HA 0.485 4.836 4.350 0.002 0.000 0.285 180 T C -0.764 173.614 174.700 -0.537 0.000 1.005 180 T CA -0.485 61.319 62.100 -0.493 0.000 1.061 180 T CB 0.549 69.205 68.868 -0.353 0.000 1.007 180 T HN 0.597 nan 8.240 nan 0.000 0.502 181 H N 1.355 120.382 119.070 -0.072 0.000 2.658 181 H HA 0.416 4.973 4.556 0.001 0.000 0.337 181 H C 0.636 175.945 175.328 -0.031 0.000 1.009 181 H CA -0.875 55.137 56.048 -0.060 0.000 1.231 181 H CB 1.552 31.281 29.762 -0.055 0.000 1.508 181 H HN 0.471 nan 8.280 nan 0.000 0.517 182 L N 2.069 123.316 121.223 0.040 0.000 2.021 182 L HA -0.246 4.095 4.340 0.002 0.000 0.215 182 L C 1.800 178.677 176.870 0.011 0.000 1.074 182 L CA 1.845 56.686 54.840 0.001 0.000 0.760 182 L CB -0.102 41.940 42.059 -0.028 0.000 0.889 182 L HN 0.544 nan 8.230 nan 0.000 0.433 183 K N -0.765 119.653 120.400 0.029 0.000 2.283 183 K HA -0.052 4.269 4.320 0.002 0.000 0.202 183 K C 1.744 178.357 176.600 0.022 0.000 1.048 183 K CA 0.875 57.170 56.287 0.014 0.000 0.948 183 K CB -0.402 32.102 32.500 0.006 0.000 0.742 183 K HN 0.440 nan 8.250 nan 0.000 0.458 184 N N 0.430 119.161 118.700 0.053 0.000 2.245 184 N HA -0.069 4.672 4.740 0.002 0.000 0.185 184 N C 1.688 177.246 175.510 0.080 0.000 1.036 184 N CA 1.639 54.723 53.050 0.056 0.000 0.857 184 N CB -0.012 38.518 38.487 0.072 0.000 1.015 184 N HN 0.197 nan 8.380 nan 0.000 0.436 185 S N -2.109 113.660 115.700 0.115 0.000 2.578 185 S HA 0.383 4.854 4.470 0.002 0.000 0.228 185 S C 1.187 175.834 174.600 0.077 0.000 1.022 185 S CA 0.384 58.682 58.200 0.163 0.000 0.967 185 S CB 0.978 64.352 63.200 0.290 0.000 0.914 185 S HN 0.400 nan 8.310 nan 0.000 0.515 186 G N 0.394 109.170 108.800 -0.040 0.000 2.132 186 G HA2 -0.218 3.743 3.960 0.002 0.000 0.234 186 G HA3 -0.218 3.743 3.960 0.002 0.000 0.234 186 G C -0.333 174.245 174.900 -0.537 0.000 0.989 186 G CA 0.251 45.196 45.100 -0.259 0.000 0.676 186 G HN 0.557 nan 8.290 nan 0.000 0.522 187 Y N -0.898 119.386 120.300 -0.027 0.000 2.545 187 Y HA 0.749 5.300 4.550 0.001 0.000 0.348 187 Y C 0.030 175.865 175.900 -0.109 0.000 1.002 187 Y CA -1.273 56.790 58.100 -0.062 0.000 1.039 187 Y CB 2.302 40.727 38.460 -0.059 0.000 1.271 187 Y HN 0.102 nan 8.280 nan 0.000 0.467 188 E N 0.686 120.896 120.200 0.018 0.000 2.290 188 E HA 0.706 5.057 4.350 0.002 0.000 0.274 188 E C -0.631 175.890 176.600 -0.132 0.000 0.889 188 E CA -0.228 56.119 56.400 -0.087 0.000 0.760 188 E CB 1.985 31.645 29.700 -0.066 0.000 1.206 188 E HN 0.919 nan 8.360 nan 0.000 0.419 189 G N 3.650 112.309 108.800 -0.235 0.000 2.406 189 G HA2 0.057 4.018 3.960 0.002 0.000 0.680 189 G HA3 0.057 4.018 3.960 0.002 0.000 0.680 189 G C -2.991 171.668 174.900 -0.402 0.000 1.338 189 G CA -0.542 44.423 45.100 -0.224 0.000 0.941 189 G HN 0.471 nan 8.290 nan 0.000 0.633 190 P HA 0.325 nan 4.420 nan 0.000 0.279 190 P C 0.274 177.469 177.300 -0.175 0.000 1.252 190 P CA -0.488 62.428 63.100 -0.306 0.000 0.811 190 P CB 0.806 32.464 31.700 -0.070 0.000 1.035 191 W N 1.486 122.777 121.300 -0.015 0.000 2.476 191 W HA 0.233 4.894 4.660 0.001 0.000 0.281 191 W C 1.368 177.747 176.519 -0.234 0.000 1.230 191 W CA 0.776 58.116 57.345 -0.009 0.000 1.287 191 W CB -0.271 29.191 29.460 0.003 0.000 1.108 191 W HN 0.498 nan 8.180 nan 0.000 0.567 192 G N -1.473 107.172 108.800 -0.259 0.000 2.578 192 G HA2 0.448 4.409 3.960 0.002 0.000 0.302 192 G HA3 0.448 4.409 3.960 0.002 0.000 0.302 192 G C -0.006 174.551 174.900 -0.572 0.000 1.243 192 G CA -0.111 44.405 45.100 -0.974 0.000 0.843 192 G HN -0.024 nan 8.290 nan 0.000 0.486 193 A N -0.945 121.664 122.820 -0.353 0.000 1.942 193 A HA 0.661 4.981 4.320 0.002 0.000 0.209 193 A C 1.648 179.231 177.584 -0.002 0.000 1.214 193 A CA 1.740 53.754 52.037 -0.039 0.000 0.686 193 A CB -0.365 18.678 19.000 0.072 0.000 0.871 193 A HN 1.863 nan 8.150 nan 0.000 0.460 194 A N 1.661 124.473 122.820 -0.014 0.000 2.923 194 A HA 0.349 4.670 4.320 0.002 0.000 0.306 194 A C 0.504 178.102 177.584 0.024 0.000 1.542 194 A CA -0.128 51.920 52.037 0.019 0.000 1.225 194 A CB -1.161 17.852 19.000 0.022 0.000 1.147 194 A HN 0.693 nan 8.150 nan 0.000 0.542 195 N N 0.908 119.633 118.700 0.041 0.000 2.383 195 N HA -0.069 4.672 4.740 0.002 0.000 0.192 195 N C 0.168 175.724 175.510 0.077 0.000 1.141 195 N CA 0.318 53.407 53.050 0.066 0.000 0.851 195 N CB 0.123 38.653 38.487 0.072 0.000 0.976 195 N HN 0.547 nan 8.380 nan 0.000 0.465 196 N N -0.098 118.644 118.700 0.071 0.000 2.387 196 N HA 0.092 4.833 4.740 0.002 0.000 0.259 196 N C -1.298 174.264 175.510 0.086 0.000 1.369 196 N CA -0.359 52.740 53.050 0.082 0.000 0.867 196 N CB 0.396 38.936 38.487 0.088 0.000 1.341 196 N HN -0.066 nan 8.380 nan 0.000 0.495 197 V N 0.875 120.839 119.914 0.084 0.000 2.588 197 V HA 0.459 4.580 4.120 0.002 0.000 0.304 197 V C -0.883 175.281 176.094 0.117 0.000 1.042 197 V CA -0.970 61.395 62.300 0.110 0.000 0.877 197 V CB 1.799 33.682 31.823 0.100 0.000 0.996 197 V HN 0.162 nan 8.190 nan 0.000 0.425 198 F N 4.881 124.833 119.950 0.004 0.000 2.434 198 F HA 0.557 5.085 4.527 0.001 0.000 0.358 198 F C 0.726 176.638 175.800 0.187 0.000 1.136 198 F CA 0.460 58.444 58.000 -0.028 0.000 1.157 198 F CB 0.592 39.448 39.000 -0.240 0.000 1.167 198 F HN 0.762 nan 8.300 nan 0.000 0.539 199 T N 0.838 115.430 114.554 0.062 0.000 2.696 199 T HA 0.256 4.607 4.350 0.002 0.000 0.291 199 T C 0.240 175.052 174.700 0.187 0.000 1.095 199 T CA -0.697 61.545 62.100 0.237 0.000 1.026 199 T CB 1.229 70.164 68.868 0.111 0.000 1.390 199 T HN 0.601 nan 8.240 nan 0.000 0.513 200 N N -0.638 118.176 118.700 0.190 0.000 2.362 200 N HA 0.083 4.823 4.740 0.002 0.000 0.204 200 N C 1.194 176.718 175.510 0.023 0.000 1.166 200 N CA -0.367 52.745 53.050 0.103 0.000 0.831 200 N CB 0.173 38.755 38.487 0.158 0.000 1.008 200 N HN 0.698 nan 8.380 nan 0.000 0.472 201 E N 0.938 121.120 120.200 -0.031 0.000 2.114 201 E HA -0.286 4.065 4.350 0.002 0.000 0.199 201 E C 1.240 177.783 176.600 -0.095 0.000 1.008 201 E CA 1.333 57.704 56.400 -0.049 0.000 0.810 201 E CB -0.156 29.506 29.700 -0.063 0.000 0.739 201 E HN 0.575 nan 8.360 nan 0.000 0.456 202 F N 0.306 120.016 119.950 -0.400 0.000 2.091 202 F HA -0.309 4.219 4.527 0.001 0.000 0.299 202 F C 1.771 177.302 175.800 -0.449 0.000 1.103 202 F CA 1.970 59.653 58.000 -0.529 0.000 1.228 202 F CB -0.533 37.969 39.000 -0.831 0.000 0.984 202 F HN 0.097 nan 8.300 nan 0.000 0.477 203 Y N 0.063 120.273 120.300 -0.150 0.000 2.242 203 Y HA -0.176 4.375 4.550 0.001 0.000 0.291 203 Y C 2.397 178.204 175.900 -0.155 0.000 1.137 203 Y CA 1.251 59.233 58.100 -0.197 0.000 1.181 203 Y CB -0.739 37.665 38.460 -0.094 0.000 0.989 203 Y HN 0.087 nan 8.280 nan 0.000 0.527 204 L N -0.202 121.043 121.223 0.036 0.000 2.027 204 L HA -0.231 4.110 4.340 0.002 0.000 0.206 204 L C 2.021 178.913 176.870 0.035 0.000 1.074 204 L CA 1.168 56.027 54.840 0.032 0.000 0.745 204 L CB -0.501 41.579 42.059 0.034 0.000 0.898 204 L HN 0.254 nan 8.230 nan 0.000 0.433 205 N N 0.047 118.761 118.700 0.023 0.000 2.120 205 N HA -0.145 4.596 4.740 0.002 0.000 0.188 205 N C 1.934 177.639 175.510 0.325 0.000 1.024 205 N CA 1.070 54.222 53.050 0.170 0.000 0.852 205 N CB -0.319 38.289 38.487 0.203 0.000 1.003 205 N HN 0.238 nan 8.380 nan 0.000 0.424 206 L N 0.509 121.761 121.223 0.048 0.000 2.012 206 L HA -0.135 4.206 4.340 0.002 0.000 0.210 206 L C 2.063 179.028 176.870 0.158 0.000 1.073 206 L CA 1.045 55.893 54.840 0.014 0.000 0.748 206 L CB -0.292 41.510 42.059 -0.427 0.000 0.891 206 L HN 0.183 nan 8.230 nan 0.000 0.431 207 L N -0.950 120.308 121.223 0.057 0.000 2.072 207 L HA -0.177 4.164 4.340 0.002 0.000 0.205 207 L C 1.770 178.679 176.870 0.065 0.000 1.079 207 L CA 1.548 56.414 54.840 0.043 0.000 0.752 207 L CB -0.404 41.661 42.059 0.011 0.000 0.906 207 L HN 0.376 nan 8.230 nan 0.000 0.436 208 N N -1.630 117.105 118.700 0.058 0.000 2.356 208 N HA 0.000 4.741 4.740 0.002 0.000 0.178 208 N C 0.283 175.752 175.510 -0.068 0.000 1.075 208 N CA -0.107 52.947 53.050 0.006 0.000 0.889 208 N CB 0.522 39.012 38.487 0.006 0.000 0.999 208 N HN 0.172 nan 8.380 nan 0.000 0.464 209 E N 1.007 121.118 120.200 -0.149 0.000 2.314 209 E HA 0.058 4.409 4.350 0.002 0.000 0.262 209 E C -0.853 175.435 176.600 -0.520 0.000 1.093 209 E CA -0.033 56.065 56.400 -0.504 0.000 0.908 209 E CB 0.912 29.991 29.700 -1.034 0.000 1.091 209 E HN 0.016 nan 8.360 nan 0.000 0.425 210 D N 1.593 121.704 120.400 -0.483 0.000 2.499 210 D HA 0.142 4.783 4.640 0.002 0.000 0.225 210 D C -1.077 175.103 176.300 -0.199 0.000 1.124 210 D CA -0.487 53.380 54.000 -0.222 0.000 0.938 210 D CB -0.206 40.514 40.800 -0.134 0.000 1.014 210 D HN 0.177 nan 8.370 nan 0.000 0.517 211 W N 3.907 125.291 121.300 0.140 0.000 2.266 211 W HA 0.316 4.977 4.660 0.002 0.000 0.317 211 W C 0.667 177.363 176.519 0.295 0.000 1.310 211 W CA -0.758 56.719 57.345 0.221 0.000 1.207 211 W CB 0.855 30.451 29.460 0.228 0.000 1.199 211 W HN -0.096 nan 8.180 nan 0.000 0.544 212 K N 4.248 124.932 120.400 0.474 0.000 2.292 212 K HA 0.393 4.714 4.320 0.002 0.000 0.257 212 K C -1.082 175.552 176.600 0.056 0.000 0.940 212 K CA -1.398 55.044 56.287 0.259 0.000 0.811 212 K CB 2.360 34.925 32.500 0.108 0.000 1.120 212 K HN 0.372 nan 8.250 nan 0.000 0.428 213 L N 2.926 123.946 121.223 -0.337 0.000 2.360 213 L HA 0.151 4.492 4.340 0.002 0.000 0.276 213 L C -0.370 176.270 176.870 -0.383 0.000 1.121 213 L CA 0.959 55.316 54.840 -0.806 0.000 0.845 213 L CB 0.155 41.463 42.059 -1.251 0.000 1.143 213 L HN 0.591 nan 8.230 nan 0.000 0.452 214 E N 3.755 123.763 120.200 -0.320 0.000 2.413 214 E HA 0.399 4.749 4.350 0.002 0.000 0.277 214 E C -1.344 175.160 176.600 -0.160 0.000 0.958 214 E CA -1.140 55.153 56.400 -0.179 0.000 0.779 214 E CB 1.797 31.438 29.700 -0.099 0.000 1.278 214 E HN 0.394 nan 8.360 nan 0.000 0.456 215 K N 1.370 121.699 120.400 -0.118 0.000 2.130 215 K HA 0.257 4.578 4.320 0.002 0.000 0.268 215 K C -0.239 176.312 176.600 -0.082 0.000 0.983 215 K CA -0.533 55.693 56.287 -0.101 0.000 0.893 215 K CB 0.724 33.169 32.500 -0.090 0.000 1.066 215 K HN 0.451 nan 8.250 nan 0.000 0.450 216 N N 0.200 118.848 118.700 -0.088 0.000 2.530 216 N HA 0.123 4.864 4.740 0.002 0.000 0.283 216 N C -0.040 175.418 175.510 -0.087 0.000 1.238 216 N CA -0.506 52.495 53.050 -0.081 0.000 0.971 216 N CB 0.459 38.895 38.487 -0.084 0.000 1.195 216 N HN 0.340 nan 8.380 nan 0.000 0.583 217 D N -0.896 119.457 120.400 -0.077 0.000 2.354 217 D HA -0.078 4.563 4.640 0.002 0.000 0.216 217 D C 0.781 177.032 176.300 -0.083 0.000 0.970 217 D CA 1.177 55.135 54.000 -0.070 0.000 0.905 217 D CB -0.252 40.514 40.800 -0.057 0.000 0.903 217 D HN 0.683 nan 8.370 nan 0.000 0.508 218 A N 0.158 122.909 122.820 -0.115 0.000 2.348 218 A HA 0.116 4.437 4.320 0.002 0.000 0.224 218 A C 0.747 178.253 177.584 -0.130 0.000 1.227 218 A CA -0.060 51.900 52.037 -0.128 0.000 0.885 218 A CB -0.110 18.786 19.000 -0.172 0.000 0.933 218 A HN 0.098 nan 8.150 nan 0.000 0.506 219 N N -0.370 118.259 118.700 -0.118 0.000 2.815 219 N HA -0.125 4.616 4.740 0.002 0.000 0.249 219 N C -1.106 174.331 175.510 -0.121 0.000 1.114 219 N CA 0.774 53.763 53.050 -0.102 0.000 0.717 219 N CB -1.500 36.940 38.487 -0.078 0.000 1.074 219 N HN 0.534 nan 8.380 nan 0.000 0.555 220 N N 0.708 119.306 118.700 -0.170 0.000 2.384 220 N HA 0.278 5.019 4.740 0.002 0.000 0.301 220 N C -0.600 174.842 175.510 -0.114 0.000 1.133 220 N CA -0.307 52.630 53.050 -0.189 0.000 0.853 220 N CB 0.943 39.155 38.487 -0.458 0.000 1.241 220 N HN 0.185 nan 8.380 nan 0.000 0.502 221 E N 1.042 121.215 120.200 -0.044 0.000 2.283 221 E HA 0.211 4.562 4.350 0.002 0.000 0.278 221 E C -0.320 176.295 176.600 0.025 0.000 1.027 221 E CA -0.390 55.967 56.400 -0.071 0.000 0.843 221 E CB 1.211 30.833 29.700 -0.130 0.000 1.062 221 E HN 0.482 nan 8.360 nan 0.000 0.401 222 Q N 1.424 121.177 119.800 -0.077 0.000 2.456 222 Q HA 0.405 4.746 4.340 0.002 0.000 0.284 222 Q C -1.429 174.461 176.000 -0.183 0.000 1.061 222 Q CA -1.044 54.759 55.803 -0.000 0.000 0.799 222 Q CB 1.068 29.918 28.738 0.186 0.000 1.445 222 Q HN 0.409 nan 8.270 nan 0.000 0.411 223 W N 1.627 122.918 121.300 -0.016 0.000 2.332 223 W HA 0.389 5.050 4.660 0.001 0.000 0.306 223 W C -0.747 175.919 176.519 0.244 0.000 1.149 223 W CA 0.117 57.457 57.345 -0.008 0.000 1.271 223 W CB 1.120 30.401 29.460 -0.299 0.000 1.243 223 W HN 0.448 nan 8.180 nan 0.000 0.459 224 D N 1.705 122.378 120.400 0.455 0.000 2.248 224 D HA 0.357 4.998 4.640 0.002 0.000 0.246 224 D C -0.199 176.297 176.300 0.326 0.000 1.027 224 D CA -0.396 53.828 54.000 0.373 0.000 0.853 224 D CB 2.004 42.895 40.800 0.152 0.000 1.243 224 D HN 0.229 nan 8.370 nan 0.000 0.462 225 S N -0.449 115.323 115.700 0.120 0.000 2.689 225 S HA 0.368 4.839 4.470 0.002 0.000 0.306 225 S C 0.972 175.437 174.600 -0.224 0.000 1.104 225 S CA -0.603 57.443 58.200 -0.257 0.000 0.973 225 S CB 1.952 64.682 63.200 -0.784 0.000 1.121 225 S HN 0.211 nan 8.310 nan 0.000 0.523 226 K N 0.367 120.605 120.400 -0.270 0.000 2.296 226 K HA 0.122 4.443 4.320 0.002 0.000 0.200 226 K C 1.752 178.183 176.600 -0.283 0.000 1.048 226 K CA 1.149 57.308 56.287 -0.214 0.000 0.966 226 K CB -1.630 30.771 32.500 -0.164 0.000 0.754 226 K HN 0.599 nan 8.250 nan 0.000 0.466 227 S N 0.327 115.752 115.700 -0.459 0.000 2.603 227 S HA 0.260 4.731 4.470 0.002 0.000 0.229 227 S C 1.489 175.709 174.600 -0.633 0.000 0.972 227 S CA 0.540 58.368 58.200 -0.620 0.000 0.935 227 S CB -0.238 62.364 63.200 -0.995 0.000 0.769 227 S HN 0.960 nan 8.310 nan 0.000 0.536 228 G N 0.533 109.075 108.800 -0.429 0.000 2.132 228 G HA2 -0.245 3.716 3.960 0.002 0.000 0.228 228 G HA3 -0.245 3.716 3.960 0.002 0.000 0.228 228 G C -0.101 174.778 174.900 -0.036 0.000 1.000 228 G CA -0.269 44.713 45.100 -0.197 0.000 0.693 228 G HN 0.568 nan 8.290 nan 0.000 0.515 229 Y N -0.878 119.446 120.300 0.041 0.000 2.458 229 Y HA 0.742 5.293 4.550 0.001 0.000 0.322 229 Y C 0.673 176.755 175.900 0.303 0.000 1.259 229 Y CA -1.029 57.165 58.100 0.157 0.000 1.302 229 Y CB 1.110 39.712 38.460 0.236 0.000 1.314 229 Y HN 0.333 nan 8.280 nan 0.000 0.509 230 M N 0.858 120.765 119.600 0.512 0.000 2.619 230 M HA 0.679 5.160 4.480 0.002 0.000 0.297 230 M C -1.721 174.798 176.300 0.366 0.000 1.229 230 M CA -0.987 54.556 55.300 0.405 0.000 0.860 230 M CB 2.232 34.922 32.600 0.149 0.000 1.741 230 M HN 0.391 nan 8.290 nan 0.000 0.462 231 M N 2.761 122.484 119.600 0.204 0.000 2.386 231 M HA 0.549 5.029 4.480 0.002 0.000 0.293 231 M C -1.382 175.025 176.300 0.179 0.000 1.120 231 M CA -0.403 54.963 55.300 0.109 0.000 0.909 231 M CB 2.199 34.592 32.600 -0.346 0.000 1.661 231 M HN 0.904 nan 8.290 nan 0.000 0.452 232 L N 3.106 124.440 121.223 0.185 0.000 2.453 232 L HA 0.240 4.581 4.340 0.002 0.000 0.261 232 L C -1.365 175.617 176.870 0.186 0.000 1.179 232 L CA -1.489 53.370 54.840 0.031 0.000 0.813 232 L CB 0.208 42.224 42.059 -0.071 0.000 1.110 232 L HN 0.430 nan 8.230 nan 0.000 0.466 233 P HA -0.179 nan 4.420 nan 0.000 0.216 233 P C 1.493 178.933 177.300 0.235 0.000 1.153 233 P CA 1.601 64.897 63.100 0.327 0.000 0.858 233 P CB 0.026 31.870 31.700 0.240 0.000 0.789 234 T N -4.092 110.554 114.554 0.154 0.000 2.915 234 T HA -0.103 4.248 4.350 0.002 0.000 0.269 234 T C 1.688 176.470 174.700 0.137 0.000 1.071 234 T CA 1.155 63.349 62.100 0.157 0.000 1.132 234 T CB -0.912 68.051 68.868 0.158 0.000 0.878 234 T HN -0.010 nan 8.240 nan 0.000 0.479 235 N N 0.738 119.522 118.700 0.141 0.000 2.109 235 N HA -0.018 4.723 4.740 0.002 0.000 0.188 235 N C 1.503 177.010 175.510 -0.006 0.000 1.034 235 N CA 1.268 54.409 53.050 0.151 0.000 0.846 235 N CB -0.832 37.787 38.487 0.220 0.000 1.010 235 N HN 0.534 nan 8.380 nan 0.000 0.425 236 Y N 1.931 122.102 120.300 -0.215 0.000 2.207 236 Y HA -0.244 4.307 4.550 0.001 0.000 0.287 236 Y C 2.621 178.360 175.900 -0.269 0.000 1.156 236 Y CA 1.806 59.638 58.100 -0.447 0.000 1.182 236 Y CB -0.251 37.744 38.460 -0.775 0.000 0.979 236 Y HN 0.151 nan 8.280 nan 0.000 0.521 237 S N -0.150 115.530 115.700 -0.033 0.000 2.440 237 S HA -0.195 4.275 4.470 0.002 0.000 0.238 237 S C 1.804 176.407 174.600 0.004 0.000 1.010 237 S CA 1.338 59.554 58.200 0.028 0.000 0.972 237 S CB -0.915 62.381 63.200 0.160 0.000 0.774 237 S HN 0.575 nan 8.310 nan 0.000 0.501 238 L N 1.115 122.298 121.223 -0.068 0.000 2.265 238 L HA 0.048 4.389 4.340 0.002 0.000 0.215 238 L C 2.288 179.127 176.870 -0.050 0.000 1.117 238 L CA 1.350 56.171 54.840 -0.031 0.000 0.782 238 L CB -0.701 41.306 42.059 -0.087 0.000 0.914 238 L HN 0.583 nan 8.230 nan 0.000 0.441 239 I N -4.668 115.753 120.570 -0.248 0.000 3.956 239 I HA 0.014 4.185 4.170 0.002 0.000 0.333 239 I C 1.742 177.732 176.117 -0.211 0.000 1.302 239 I CA 0.229 61.373 61.300 -0.259 0.000 1.122 239 I CB 0.025 37.784 38.000 -0.401 0.000 1.013 239 I HN 0.166 nan 8.210 nan 0.000 0.405 240 Q N 1.123 120.825 119.800 -0.163 0.000 2.354 240 Q HA 0.109 4.450 4.340 0.002 0.000 0.203 240 Q C 0.336 176.330 176.000 -0.011 0.000 0.933 240 Q CA 0.463 56.221 55.803 -0.074 0.000 0.901 240 Q CB 0.439 29.164 28.738 -0.020 0.000 1.007 240 Q HN 0.506 nan 8.270 nan 0.000 0.495 241 D N 0.177 120.590 120.400 0.022 0.000 2.233 241 D HA 0.090 4.731 4.640 0.002 0.000 0.240 241 D C -1.936 174.348 176.300 -0.027 0.000 1.074 241 D CA -2.260 51.736 54.000 -0.008 0.000 0.838 241 D CB 1.888 42.672 40.800 -0.026 0.000 1.124 241 D HN -0.141 nan 8.370 nan 0.000 0.475 242 P HA -0.117 nan 4.420 nan 0.000 0.215 242 P C 0.968 178.232 177.300 -0.059 0.000 1.153 242 P CA 1.248 64.318 63.100 -0.051 0.000 0.853 242 P CB 0.560 32.229 31.700 -0.051 0.000 0.788 243 K N -0.987 119.348 120.400 -0.108 0.000 2.025 243 K HA -0.131 4.190 4.320 0.002 0.000 0.207 243 K C 2.454 179.040 176.600 -0.024 0.000 1.049 243 K CA 1.371 57.592 56.287 -0.111 0.000 0.933 243 K CB -0.771 31.609 32.500 -0.200 0.000 0.714 243 K HN 0.212 nan 8.250 nan 0.000 0.438 244 Y N 0.402 120.680 120.300 -0.038 0.000 2.145 244 Y HA -0.250 4.301 4.550 0.002 0.000 0.286 244 Y C 2.286 178.146 175.900 -0.067 0.000 1.145 244 Y CA 0.369 58.446 58.100 -0.039 0.000 1.148 244 Y CB -0.146 38.305 38.460 -0.014 0.000 0.981 244 Y HN 0.038 nan 8.280 nan 0.000 0.507 245 L N 0.379 121.656 121.223 0.089 0.000 2.079 245 L HA -0.244 4.097 4.340 0.002 0.000 0.210 245 L C 2.344 179.187 176.870 -0.045 0.000 1.081 245 L CA 2.157 56.996 54.840 -0.001 0.000 0.752 245 L CB -0.855 41.187 42.059 -0.028 0.000 0.896 245 L HN 0.147 nan 8.230 nan 0.000 0.433 246 S N -0.367 115.303 115.700 -0.050 0.000 2.368 246 S HA -0.161 4.310 4.470 0.002 0.000 0.225 246 S C 2.015 176.522 174.600 -0.154 0.000 1.030 246 S CA 1.684 59.833 58.200 -0.086 0.000 0.999 246 S CB -0.905 62.249 63.200 -0.076 0.000 0.844 246 S HN 0.565 nan 8.310 nan 0.000 0.459 247 I N 1.588 122.061 120.570 -0.162 0.000 2.252 247 I HA -0.103 4.068 4.170 0.002 0.000 0.245 247 I C 2.348 178.193 176.117 -0.454 0.000 1.102 247 I CA 0.678 61.763 61.300 -0.359 0.000 1.385 247 I CB -0.747 37.091 38.000 -0.269 0.000 1.064 247 I HN 0.141 nan 8.210 nan 0.000 0.414 248 V N 1.430 121.225 119.914 -0.199 0.000 2.282 248 V HA -0.347 3.774 4.120 0.002 0.000 0.249 248 V C 2.520 178.510 176.094 -0.172 0.000 1.057 248 V CA 2.077 64.310 62.300 -0.111 0.000 1.032 248 V CB -0.795 31.050 31.823 0.037 0.000 0.645 248 V HN 0.416 nan 8.190 nan 0.000 0.447 249 K N -0.295 120.018 120.400 -0.145 0.000 2.063 249 K HA -0.264 4.057 4.320 0.002 0.000 0.208 249 K C 2.250 178.768 176.600 -0.137 0.000 1.048 249 K CA 1.926 58.147 56.287 -0.110 0.000 0.928 249 K CB -0.250 32.195 32.500 -0.090 0.000 0.713 249 K HN 0.581 nan 8.250 nan 0.000 0.442 250 E N 0.217 120.279 120.200 -0.229 0.000 2.110 250 E HA -0.195 4.156 4.350 0.002 0.000 0.193 250 E C 1.634 178.154 176.600 -0.135 0.000 0.988 250 E CA 1.252 57.521 56.400 -0.218 0.000 0.804 250 E CB -0.019 29.474 29.700 -0.345 0.000 0.745 250 E HN 0.471 nan 8.360 nan 0.000 0.458 251 Y N -0.658 119.475 120.300 -0.279 0.000 2.395 251 Y HA -0.000 4.551 4.550 0.002 0.000 0.293 251 Y C 2.348 178.091 175.900 -0.263 0.000 1.123 251 Y CA 0.005 57.859 58.100 -0.410 0.000 1.227 251 Y CB 0.120 37.925 38.460 -1.092 0.000 1.012 251 Y HN 0.175 nan 8.280 nan 0.000 0.552 252 A N 0.611 123.409 122.820 -0.037 0.000 1.930 252 A HA -0.166 4.155 4.320 0.002 0.000 0.217 252 A C 1.892 179.490 177.584 0.023 0.000 1.175 252 A CA 1.556 53.617 52.037 0.041 0.000 0.627 252 A CB -0.459 18.563 19.000 0.037 0.000 0.815 252 A HN 0.409 nan 8.150 nan 0.000 0.443 253 N N -0.544 118.157 118.700 0.001 0.000 2.333 253 N HA -0.049 4.692 4.740 0.002 0.000 0.178 253 N C -0.493 175.026 175.510 0.016 0.000 1.018 253 N CA 0.923 53.975 53.050 0.002 0.000 0.882 253 N CB 0.170 38.648 38.487 -0.016 0.000 0.984 253 N HN 0.424 nan 8.380 nan 0.000 0.434 254 D N 0.181 120.606 120.400 0.042 0.000 2.358 254 D HA 0.082 4.723 4.640 0.002 0.000 0.253 254 D C 0.533 176.888 176.300 0.092 0.000 1.288 254 D CA -0.288 53.745 54.000 0.054 0.000 0.950 254 D CB 1.160 41.994 40.800 0.058 0.000 1.197 254 D HN -0.091 nan 8.370 nan 0.000 0.550 255 Q N 2.278 122.090 119.800 0.020 0.000 2.170 255 Q HA -0.173 4.168 4.340 0.002 0.000 0.203 255 Q C 0.448 176.346 176.000 -0.170 0.000 0.976 255 Q CA 1.554 57.332 55.803 -0.042 0.000 0.858 255 Q CB 0.336 28.954 28.738 -0.199 0.000 0.907 255 Q HN 0.448 nan 8.270 nan 0.000 0.433 256 D N 0.121 120.444 120.400 -0.127 0.000 2.092 256 D HA -0.184 4.457 4.640 0.002 0.000 0.193 256 D C 1.710 178.048 176.300 0.065 0.000 0.994 256 D CA 1.399 55.358 54.000 -0.067 0.000 0.828 256 D CB -0.010 40.777 40.800 -0.022 0.000 0.963 256 D HN 0.024 nan 8.370 nan 0.000 0.450 257 K N 0.006 120.477 120.400 0.117 0.000 2.032 257 K HA -0.150 4.171 4.320 0.002 0.000 0.209 257 K C 1.911 178.651 176.600 0.233 0.000 1.048 257 K CA 0.991 57.396 56.287 0.196 0.000 0.927 257 K CB -0.885 31.772 32.500 0.261 0.000 0.712 257 K HN 0.184 nan 8.250 nan 0.000 0.441 258 F N 0.179 120.138 119.950 0.015 0.000 2.095 258 F HA -0.109 4.419 4.527 0.001 0.000 0.298 258 F C 1.760 177.600 175.800 0.066 0.000 1.104 258 F CA 1.501 59.305 58.000 -0.326 0.000 1.232 258 F CB -0.768 38.032 39.000 -0.333 0.000 0.987 258 F HN 0.083 nan 8.300 nan 0.000 0.475 259 F N 0.251 119.996 119.950 -0.342 0.000 2.134 259 F HA -0.206 4.322 4.527 0.001 0.000 0.299 259 F C 2.338 178.031 175.800 -0.179 0.000 1.097 259 F CA 0.884 58.655 58.000 -0.381 0.000 1.264 259 F CB -0.268 38.625 39.000 -0.177 0.000 1.001 259 F HN -0.057 nan 8.300 nan 0.000 0.479 260 K N 0.598 121.063 120.400 0.109 0.000 2.002 260 K HA -0.165 4.156 4.320 0.002 0.000 0.209 260 K C 1.495 178.129 176.600 0.056 0.000 1.048 260 K CA 1.707 58.039 56.287 0.075 0.000 0.930 260 K CB -0.480 32.072 32.500 0.087 0.000 0.714 260 K HN 0.019 nan 8.250 nan 0.000 0.438 261 D N -0.441 120.005 120.400 0.076 0.000 2.117 261 D HA -0.163 4.478 4.640 0.002 0.000 0.197 261 D C 1.699 178.027 176.300 0.046 0.000 0.987 261 D CA 0.847 54.904 54.000 0.094 0.000 0.829 261 D CB -0.252 40.673 40.800 0.208 0.000 0.961 261 D HN 0.096 nan 8.370 nan 0.000 0.460 262 F N 1.175 121.025 119.950 -0.165 0.000 2.095 262 F HA -0.244 4.284 4.527 0.002 0.000 0.298 262 F C 2.594 178.338 175.800 -0.093 0.000 1.104 262 F CA 1.675 59.565 58.000 -0.184 0.000 1.232 262 F CB -0.405 38.309 39.000 -0.477 0.000 0.987 262 F HN -0.137 nan 8.300 nan 0.000 0.475 263 S N -0.047 115.670 115.700 0.028 0.000 2.365 263 S HA -0.276 4.195 4.470 0.002 0.000 0.225 263 S C 2.168 176.744 174.600 -0.039 0.000 1.039 263 S CA 1.928 60.132 58.200 0.007 0.000 1.033 263 S CB -0.400 62.806 63.200 0.011 0.000 0.887 263 S HN 0.465 nan 8.310 nan 0.000 0.447 264 K N 0.403 120.779 120.400 -0.040 0.000 2.026 264 K HA 0.004 4.325 4.320 0.002 0.000 0.208 264 K C 2.414 178.975 176.600 -0.065 0.000 1.048 264 K CA 1.180 57.443 56.287 -0.039 0.000 0.929 264 K CB -0.399 32.092 32.500 -0.015 0.000 0.713 264 K HN 0.430 nan 8.250 nan 0.000 0.439 265 A N 0.571 123.333 122.820 -0.097 0.000 1.930 265 A HA -0.159 4.162 4.320 0.002 0.000 0.217 265 A C 1.973 179.485 177.584 -0.120 0.000 1.175 265 A CA 1.098 53.070 52.037 -0.110 0.000 0.627 265 A CB -0.636 18.292 19.000 -0.120 0.000 0.815 265 A HN 0.357 nan 8.150 nan 0.000 0.443 266 F N 0.245 119.929 119.950 -0.443 0.000 2.146 266 F HA -0.108 4.420 4.527 0.002 0.000 0.298 266 F C 2.326 178.039 175.800 -0.146 0.000 1.096 266 F CA 1.860 59.625 58.000 -0.392 0.000 1.275 266 F CB -0.008 38.590 39.000 -0.670 0.000 1.008 266 F HN 0.393 nan 8.300 nan 0.000 0.480 267 E N 0.612 120.754 120.200 -0.097 0.000 2.051 267 E HA -0.311 4.040 4.350 0.002 0.000 0.192 267 E C 2.291 178.807 176.600 -0.139 0.000 0.991 267 E CA 1.580 57.908 56.400 -0.121 0.000 0.799 267 E CB -0.220 29.435 29.700 -0.075 0.000 0.748 267 E HN 0.373 nan 8.360 nan 0.000 0.449 268 K N 0.356 120.692 120.400 -0.107 0.000 2.044 268 K HA -0.228 4.093 4.320 0.002 0.000 0.210 268 K C 2.318 178.852 176.600 -0.112 0.000 1.049 268 K CA 1.526 57.756 56.287 -0.095 0.000 0.927 268 K CB -0.320 32.146 32.500 -0.058 0.000 0.713 268 K HN 0.177 nan 8.250 nan 0.000 0.443 269 L N 1.517 122.688 121.223 -0.087 0.000 2.013 269 L HA -0.185 4.156 4.340 0.002 0.000 0.212 269 L C 1.963 178.773 176.870 -0.100 0.000 1.073 269 L CA 1.719 56.539 54.840 -0.034 0.000 0.753 269 L CB -0.305 41.764 42.059 0.016 0.000 0.890 269 L HN 0.278 nan 8.230 nan 0.000 0.432 270 L N -1.258 119.855 121.223 -0.183 0.000 2.395 270 L HA -0.063 4.277 4.340 0.002 0.000 0.218 270 L C 1.937 178.743 176.870 -0.106 0.000 1.130 270 L CA 0.744 55.492 54.840 -0.154 0.000 0.826 270 L CB -0.343 41.584 42.059 -0.220 0.000 0.941 270 L HN 0.389 nan 8.230 nan 0.000 0.451 271 E N -1.042 119.082 120.200 -0.126 0.000 2.489 271 E HA 0.053 4.404 4.350 0.002 0.000 0.204 271 E C 0.029 176.487 176.600 -0.237 0.000 1.006 271 E CA -0.386 55.972 56.400 -0.070 0.000 0.936 271 E CB 0.424 30.139 29.700 0.025 0.000 1.002 271 E HN 0.310 nan 8.360 nan 0.000 0.488 272 N N 0.949 119.402 118.700 -0.412 0.000 2.357 272 N HA -0.043 4.698 4.740 0.002 0.000 0.257 272 N C 0.910 175.739 175.510 -1.135 0.000 1.250 272 N CA 1.472 53.963 53.050 -0.932 0.000 0.862 272 N CB 0.926 38.677 38.487 -1.226 0.000 1.066 272 N HN 0.360 nan 8.380 nan 0.000 0.468 273 G N 1.399 109.544 108.800 -1.092 0.000 2.176 273 G HA2 -0.253 3.707 3.960 0.002 0.000 0.253 273 G HA3 -0.253 3.707 3.960 0.002 0.000 0.253 273 G C 0.052 174.804 174.900 -0.246 0.000 0.979 273 G CA -0.062 44.764 45.100 -0.457 0.000 0.641 273 G HN 0.550 nan 8.290 nan 0.000 0.530 274 I N 1.399 121.747 120.570 -0.369 0.000 2.441 274 I HA 0.442 4.613 4.170 0.002 0.000 0.295 274 I C 0.060 175.827 176.117 -0.584 0.000 0.994 274 I CA -0.745 60.244 61.300 -0.518 0.000 1.144 274 I CB 2.063 39.662 38.000 -0.668 0.000 1.314 274 I HN -0.036 nan 8.210 nan 0.000 0.445 275 T N 5.994 120.214 114.554 -0.556 0.000 2.749 275 T HA 0.470 4.821 4.350 0.002 0.000 0.287 275 T C -0.560 173.839 174.700 -0.500 0.000 0.970 275 T CA -0.187 61.678 62.100 -0.392 0.000 0.980 275 T CB 0.133 68.869 68.868 -0.220 0.000 0.924 275 T HN 0.123 nan 8.240 nan 0.000 0.456 276 F N 4.970 124.872 119.950 -0.081 0.000 2.361 276 F HA 0.381 4.909 4.527 0.002 0.000 0.364 276 F C -1.593 174.166 175.800 -0.069 0.000 1.117 276 F CA -2.580 55.369 58.000 -0.085 0.000 1.071 276 F CB 0.532 39.458 39.000 -0.124 0.000 1.188 276 F HN 0.352 nan 8.300 nan 0.000 0.464 277 P HA 0.024 nan 4.420 nan 0.000 0.270 277 P C 0.819 178.146 177.300 0.044 0.000 1.223 277 P CA -0.307 62.820 63.100 0.045 0.000 0.785 277 P CB 0.658 32.377 31.700 0.033 0.000 0.923 278 K N 0.270 120.681 120.400 0.018 0.000 2.362 278 K HA -0.103 4.218 4.320 0.002 0.000 0.200 278 K C 0.881 177.478 176.600 -0.006 0.000 1.046 278 K CA 1.774 58.062 56.287 0.002 0.000 0.952 278 K CB -1.255 31.242 32.500 -0.004 0.000 0.753 278 K HN 0.709 nan 8.250 nan 0.000 0.466 279 D N -0.365 120.037 120.400 0.004 0.000 2.360 279 D HA 0.170 4.811 4.640 0.002 0.000 0.210 279 D C 0.663 176.962 176.300 -0.001 0.000 1.047 279 D CA 0.327 54.328 54.000 0.002 0.000 0.854 279 D CB -0.034 40.773 40.800 0.011 0.000 0.936 279 D HN 0.493 nan 8.370 nan 0.000 0.514 280 A N 2.151 124.971 122.820 0.000 0.000 2.498 280 A HA 0.357 4.678 4.320 0.002 0.000 0.239 280 A C -2.084 175.446 177.584 -0.089 0.000 1.068 280 A CA -0.800 51.228 52.037 -0.015 0.000 0.766 280 A CB -0.276 18.748 19.000 0.040 0.000 1.003 280 A HN 0.090 nan 8.150 nan 0.000 0.497 281 P HA 0.175 nan 4.420 nan 0.000 0.269 281 P C 0.115 177.206 177.300 -0.347 0.000 1.215 281 P CA -0.200 62.787 63.100 -0.189 0.000 0.780 281 P CB 0.500 32.093 31.700 -0.177 0.000 0.898 282 S N 2.397 117.917 115.700 -0.300 0.000 2.584 282 S HA 0.203 4.674 4.470 0.002 0.000 0.270 282 S C -2.067 172.217 174.600 -0.526 0.000 1.346 282 S CA -0.632 57.368 58.200 -0.332 0.000 1.018 282 S CB -0.691 62.382 63.200 -0.211 0.000 0.899 282 S HN 0.368 nan 8.310 nan 0.000 0.542 283 P HA 0.115 nan 4.420 nan 0.000 0.266 283 P C -0.900 176.189 177.300 -0.352 0.000 1.195 283 P CA 0.333 63.133 63.100 -0.500 0.000 0.768 283 P CB 0.149 31.644 31.700 -0.341 0.000 0.838 284 F N 2.054 121.855 119.950 -0.247 0.000 2.385 284 F HA 0.412 4.940 4.527 0.002 0.000 0.336 284 F C 0.807 176.331 175.800 -0.459 0.000 1.100 284 F CA -0.768 57.006 58.000 -0.377 0.000 1.116 284 F CB 0.702 39.465 39.000 -0.395 0.000 1.166 284 F HN 0.067 nan 8.300 nan 0.000 0.511 285 I N 3.645 124.060 120.570 -0.258 0.000 2.405 285 I HA 0.233 4.404 4.170 0.002 0.000 0.280 285 I C -0.740 175.248 176.117 -0.215 0.000 1.027 285 I CA -0.183 60.991 61.300 -0.210 0.000 1.161 285 I CB 0.261 38.191 38.000 -0.116 0.000 1.300 285 I HN 0.289 nan 8.210 nan 0.000 0.463 286 F N 5.271 125.250 119.950 0.048 0.000 2.418 286 F HA 0.374 4.902 4.527 0.001 0.000 0.341 286 F C 1.033 176.661 175.800 -0.285 0.000 1.120 286 F CA -0.480 57.409 58.000 -0.185 0.000 1.232 286 F CB 0.457 39.058 39.000 -0.665 0.000 1.175 286 F HN 0.213 nan 8.300 nan 0.000 0.569 287 K N 1.173 121.532 120.400 -0.068 0.000 2.185 287 K HA 0.273 4.594 4.320 0.002 0.000 0.271 287 K C 0.241 176.757 176.600 -0.141 0.000 1.013 287 K CA -0.344 55.903 56.287 -0.066 0.000 0.943 287 K CB 1.040 33.540 32.500 0.000 0.000 0.998 287 K HN 0.789 nan 8.250 nan 0.000 0.468 288 T N -1.460 113.107 114.554 0.021 0.000 2.788 288 T HA 0.218 4.569 4.350 0.002 0.000 0.280 288 T C 1.835 176.618 174.700 0.139 0.000 0.984 288 T CA -0.758 61.439 62.100 0.161 0.000 0.972 288 T CB 0.523 69.479 68.868 0.147 0.000 1.039 288 T HN 0.419 nan 8.240 nan 0.000 0.530 289 L N 0.064 121.396 121.223 0.181 0.000 2.012 289 L HA -0.129 4.212 4.340 0.002 0.000 0.210 289 L C 3.058 179.977 176.870 0.080 0.000 1.073 289 L CA 2.223 57.136 54.840 0.120 0.000 0.748 289 L CB -0.649 41.472 42.059 0.104 0.000 0.891 289 L HN 0.936 nan 8.230 nan 0.000 0.431 290 E N 0.410 120.656 120.200 0.078 0.000 2.085 290 E HA -0.264 4.087 4.350 0.002 0.000 0.194 290 E C 1.879 178.510 176.600 0.052 0.000 0.994 290 E CA 1.489 57.925 56.400 0.061 0.000 0.801 290 E CB 0.049 29.786 29.700 0.062 0.000 0.743 290 E HN 0.501 nan 8.360 nan 0.000 0.453 291 E N -0.205 120.028 120.200 0.054 0.000 2.268 291 E HA -0.155 4.196 4.350 0.002 0.000 0.195 291 E C 1.795 178.418 176.600 0.038 0.000 0.995 291 E CA 0.726 57.151 56.400 0.042 0.000 0.836 291 E CB 0.103 29.825 29.700 0.038 0.000 0.763 291 E HN 0.400 nan 8.360 nan 0.000 0.491 292 Q N -0.735 119.090 119.800 0.043 0.000 2.319 292 Q HA 0.115 4.456 4.340 0.002 0.000 0.202 292 Q C 0.762 176.783 176.000 0.035 0.000 0.896 292 Q CA 0.316 56.142 55.803 0.037 0.000 0.942 292 Q CB 1.087 29.849 28.738 0.039 0.000 1.083 292 Q HN 0.320 nan 8.270 nan 0.000 0.510 293 G N 1.188 110.010 108.800 0.037 0.000 2.221 293 G HA2 -0.239 3.722 3.960 0.002 0.000 0.265 293 G HA3 -0.239 3.722 3.960 0.002 0.000 0.265 293 G C -0.295 174.625 174.900 0.034 0.000 1.041 293 G CA 0.000 45.120 45.100 0.033 0.000 0.807 293 G HN 0.122 nan 8.290 nan 0.000 0.502 294 L N 0.000 121.247 121.223 0.040 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.863 54.840 0.038 0.000 0.813 294 L CB 0.000 42.085 42.059 0.044 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502