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 1i9t_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIPPRWLNCP RRGQPVAGRF LPLKTMLGPR YDSQVAEENR FHPSMLSNYL DATA SEQUENCE KSLKVKMSLL VDLTNTSRFY DRNDIEKEGI KYIKLQCKGH GECPTTENTE DATA SEQUENCE TFIRLCERFN ERSPPELIGV HXTHGFNRTG FLICAFLVEK MDWSIEAAVA DATA SEQUENCE TFAQARPPGI YKGDYLKELF RRYGDIEEAP PPPVLPDWCF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.697 176.600 0.162 0.000 0.988 5 K CA 0.000 56.390 56.287 0.172 0.000 0.838 5 K CB 0.000 32.566 32.500 0.111 0.000 1.064 6 I N 0.113 120.725 120.570 0.070 0.000 2.836 6 I HA 0.339 4.508 4.170 -0.001 0.000 0.285 6 I C -2.199 173.881 176.117 -0.062 0.000 1.174 6 I CA -1.613 59.580 61.300 -0.179 0.000 1.405 6 I CB 0.075 37.901 38.000 -0.290 0.000 1.385 6 I HN 0.360 nan 8.210 nan 0.000 0.594 7 P HA 0.202 nan 4.420 nan 0.000 0.269 7 P C -2.489 174.899 177.300 0.146 0.000 1.215 7 P CA -0.869 62.241 63.100 0.017 0.000 0.780 7 P CB -0.209 31.438 31.700 -0.088 0.000 0.898 8 P HA 0.151 nan 4.420 nan 0.000 0.275 8 P C -0.079 177.450 177.300 0.381 0.000 1.228 8 P CA -0.115 63.136 63.100 0.252 0.000 0.786 8 P CB 0.625 32.450 31.700 0.209 0.000 0.927 9 R N -0.612 120.069 120.500 0.302 0.000 3.951 9 R HA -0.205 4.134 4.340 -0.001 0.000 0.352 9 R C 0.729 177.289 176.300 0.433 0.000 1.178 9 R CA 1.191 57.468 56.100 0.296 0.000 0.949 9 R CB -2.421 27.966 30.300 0.144 0.000 1.452 9 R HN 0.566 nan 8.270 nan 0.000 0.540 10 W N 0.599 122.010 121.300 0.184 0.000 2.539 10 W HA 0.180 4.839 4.660 -0.001 0.000 0.281 10 W C 1.771 178.296 176.519 0.011 0.000 1.220 10 W CA 0.795 58.188 57.345 0.081 0.000 1.332 10 W CB -0.099 29.310 29.460 -0.084 0.000 1.095 10 W HN 0.107 nan 8.180 nan 0.000 0.571 11 L N 1.176 122.598 121.223 0.333 0.000 2.079 11 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 11 L C 1.619 178.395 176.870 -0.156 0.000 1.081 11 L CA 1.337 56.264 54.840 0.144 0.000 0.752 11 L CB -0.772 41.398 42.059 0.186 0.000 0.896 11 L HN 0.012 nan 8.230 nan 0.000 0.433 12 N N -1.592 117.022 118.700 -0.144 0.000 2.353 12 N HA 0.039 4.778 4.740 -0.001 0.000 0.185 12 N C 0.032 175.095 175.510 -0.746 0.000 1.098 12 N CA 0.104 52.967 53.050 -0.311 0.000 0.872 12 N CB -0.044 38.406 38.487 -0.061 0.000 0.970 12 N HN 0.166 nan 8.380 nan 0.000 0.467 13 C N 2.695 121.631 119.300 -0.607 0.000 2.585 13 C HA 0.289 4.749 4.460 -0.001 0.000 0.406 13 C C -1.936 172.645 174.990 -0.682 0.000 1.312 13 C CA -1.271 57.338 59.018 -0.682 0.000 1.924 13 C CB 0.407 28.036 27.740 -0.185 0.000 2.578 13 C HN 0.268 nan 8.230 nan 0.000 0.580 14 P HA 0.137 nan 4.420 nan 0.000 0.267 14 P C 0.398 177.371 177.300 -0.544 0.000 1.200 14 P CA 0.213 62.999 63.100 -0.524 0.000 0.772 14 P CB 0.443 31.916 31.700 -0.378 0.000 0.855 15 R N 1.768 121.862 120.500 -0.678 0.000 2.075 15 R HA -0.064 4.275 4.340 -0.001 0.000 0.232 15 R C 0.953 176.920 176.300 -0.555 0.000 1.126 15 R CA 1.301 56.855 56.100 -0.910 0.000 0.963 15 R CB -0.178 29.250 30.300 -1.453 0.000 0.858 15 R HN 0.601 nan 8.270 nan 0.000 0.435 16 R N -0.593 119.655 120.500 -0.421 0.000 2.808 16 R HA 0.532 4.871 4.340 -0.001 0.000 0.272 16 R C -0.565 175.610 176.300 -0.208 0.000 0.995 16 R CA -0.748 55.206 56.100 -0.243 0.000 0.917 16 R CB 1.393 31.579 30.300 -0.189 0.000 1.217 16 R HN 0.003 nan 8.270 nan 0.000 0.471 17 G N 0.472 109.180 108.800 -0.153 0.000 2.557 17 G HA2 0.282 4.242 3.960 -0.001 0.000 0.302 17 G HA3 0.282 4.242 3.960 -0.001 0.000 0.302 17 G C -0.774 174.083 174.900 -0.072 0.000 1.311 17 G CA -0.830 44.184 45.100 -0.143 0.000 1.030 17 G HN 0.541 nan 8.290 nan 0.000 0.509 18 Q N 0.119 119.886 119.800 -0.055 0.000 2.382 18 Q HA 0.215 4.554 4.340 -0.001 0.000 0.229 18 Q C -2.112 173.910 176.000 0.036 0.000 1.006 18 Q CA -1.281 54.522 55.803 -0.001 0.000 0.916 18 Q CB 0.871 29.613 28.738 0.006 0.000 1.235 18 Q HN 0.249 nan 8.270 nan 0.000 0.512 19 P HA 0.040 nan 4.420 nan 0.000 0.271 19 P C -1.007 176.369 177.300 0.127 0.000 1.218 19 P CA 0.001 63.159 63.100 0.097 0.000 0.780 19 P CB 0.556 32.303 31.700 0.079 0.000 0.901 20 V N 2.269 122.291 119.914 0.180 0.000 2.417 20 V HA 0.489 4.609 4.120 -0.001 0.000 0.291 20 V C 0.801 177.025 176.094 0.217 0.000 1.024 20 V CA 0.093 62.516 62.300 0.205 0.000 0.861 20 V CB 0.451 32.414 31.823 0.232 0.000 0.985 20 V HN 0.832 nan 8.190 nan 0.000 0.436 21 A N 4.122 127.084 122.820 0.237 0.000 2.826 21 A HA -0.056 4.264 4.320 -0.001 0.000 0.274 21 A C 1.721 179.435 177.584 0.216 0.000 1.443 21 A CA 1.340 53.562 52.037 0.309 0.000 0.833 21 A CB -1.703 17.381 19.000 0.139 0.000 1.023 21 A HN 2.642 nan 8.150 nan 0.000 0.600 22 G N -2.217 106.675 108.800 0.153 0.000 2.168 22 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 22 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 22 G C 0.646 175.546 174.900 -0.000 0.000 0.997 22 G CA 1.713 46.861 45.100 0.081 0.000 0.708 22 G HN 1.884 nan 8.290 nan 0.000 0.520 23 R N -1.620 118.848 120.500 -0.055 0.000 2.769 23 R HA 0.417 4.757 4.340 -0.001 0.000 0.191 23 R C 0.042 176.075 176.300 -0.444 0.000 0.881 23 R CA 0.116 56.035 56.100 -0.302 0.000 1.133 23 R CB 0.189 30.179 30.300 -0.516 0.000 1.607 23 R HN 0.198 nan 8.270 nan 0.000 0.613 24 F N 1.145 121.091 119.950 -0.007 0.000 2.420 24 F HA 0.463 4.988 4.527 -0.002 0.000 0.342 24 F C -0.418 175.411 175.800 0.047 0.000 1.113 24 F CA -1.049 56.955 58.000 0.007 0.000 1.059 24 F CB 1.688 40.697 39.000 0.016 0.000 1.128 24 F HN -0.139 nan 8.300 nan 0.000 0.475 25 L N 7.131 128.486 121.223 0.219 0.000 2.295 25 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 25 L C -2.570 174.407 176.870 0.178 0.000 1.018 25 L CA -2.310 52.627 54.840 0.161 0.000 0.841 25 L CB 0.775 42.904 42.059 0.117 0.000 1.218 25 L HN 0.201 nan 8.230 nan 0.000 0.424 26 P HA 0.315 nan 4.420 nan 0.000 0.281 26 P C -1.214 176.122 177.300 0.061 0.000 1.252 26 P CA -0.015 63.175 63.100 0.149 0.000 0.778 26 P CB 1.060 32.874 31.700 0.190 0.000 0.895 27 L N 2.411 123.695 121.223 0.102 0.000 2.376 27 L HA 0.529 4.869 4.340 -0.001 0.000 0.258 27 L C 0.796 177.728 176.870 0.103 0.000 1.013 27 L CA -1.187 53.710 54.840 0.095 0.000 0.822 27 L CB 2.318 44.502 42.059 0.209 0.000 1.388 27 L HN 0.322 nan 8.230 nan 0.000 0.413 28 K N -0.685 119.747 120.400 0.054 0.000 2.102 28 K HA 0.372 4.691 4.320 -0.001 0.000 0.244 28 K C -0.054 176.642 176.600 0.161 0.000 1.021 28 K CA -0.576 55.769 56.287 0.097 0.000 0.913 28 K CB 1.070 33.521 32.500 -0.082 0.000 1.062 28 K HN 0.425 nan 8.250 nan 0.000 0.485 29 T N 0.830 115.470 114.554 0.144 0.000 2.926 29 T HA 0.124 4.473 4.350 -0.001 0.000 0.307 29 T C 0.215 174.894 174.700 -0.035 0.000 1.059 29 T CA -0.356 61.636 62.100 -0.179 0.000 1.122 29 T CB 0.076 68.864 68.868 -0.133 0.000 0.972 29 T HN 0.485 nan 8.240 nan 0.000 0.545 30 M N 3.549 122.838 119.600 -0.518 0.000 2.198 30 M HA 0.397 4.877 4.480 -0.001 0.000 0.315 30 M C -0.467 175.715 176.300 -0.196 0.000 1.134 30 M CA 0.062 54.989 55.300 -0.622 0.000 1.171 30 M CB 0.535 32.432 32.600 -1.171 0.000 1.413 30 M HN 0.409 nan 8.290 nan 0.000 0.467 31 L N 0.989 122.147 121.223 -0.108 0.000 2.406 31 L HA 0.541 4.880 4.340 -0.001 0.000 0.272 31 L C 0.322 177.308 176.870 0.192 0.000 0.980 31 L CA -0.820 53.977 54.840 -0.072 0.000 0.831 31 L CB 1.626 43.366 42.059 -0.531 0.000 1.253 31 L HN 0.818 nan 8.230 nan 0.000 0.406 32 G N 2.316 111.287 108.800 0.286 0.000 2.653 32 G HA2 0.249 4.208 3.960 -0.001 0.000 0.265 32 G HA3 0.249 4.208 3.960 -0.001 0.000 0.265 32 G C -1.890 173.035 174.900 0.042 0.000 1.237 32 G CA -0.924 44.242 45.100 0.109 0.000 0.946 32 G HN 0.461 nan 8.290 nan 0.000 0.522 33 P HA -0.128 nan 4.420 nan 0.000 0.220 33 P C 1.850 179.117 177.300 -0.056 0.000 1.144 33 P CA 1.055 64.029 63.100 -0.210 0.000 0.800 33 P CB 0.028 31.538 31.700 -0.316 0.000 0.772 34 R N -1.218 119.220 120.500 -0.103 0.000 2.159 34 R HA -0.158 4.182 4.340 -0.001 0.000 0.237 34 R C 1.007 177.117 176.300 -0.318 0.000 1.131 34 R CA 1.556 57.519 56.100 -0.230 0.000 0.982 34 R CB -1.431 28.669 30.300 -0.333 0.000 0.868 34 R HN 0.222 nan 8.270 nan 0.000 0.453 35 Y N 1.227 121.526 120.300 -0.002 0.000 2.461 35 Y HA 0.126 4.675 4.550 -0.001 0.000 0.277 35 Y C 1.047 176.962 175.900 0.024 0.000 1.182 35 Y CA -0.204 57.892 58.100 -0.006 0.000 1.276 35 Y CB 0.231 38.656 38.460 -0.058 0.000 1.087 35 Y HN 0.040 nan 8.280 nan 0.000 0.519 36 D N -0.429 120.064 120.400 0.155 0.000 2.218 36 D HA -0.175 4.464 4.640 -0.001 0.000 0.204 36 D C 2.196 178.556 176.300 0.100 0.000 0.976 36 D CA 1.728 55.819 54.000 0.151 0.000 0.853 36 D CB -0.174 40.715 40.800 0.148 0.000 0.939 36 D HN 0.372 nan 8.370 nan 0.000 0.481 37 S N -0.447 115.295 115.700 0.070 0.000 2.481 37 S HA -0.084 4.385 4.470 -0.001 0.000 0.231 37 S C 1.607 176.248 174.600 0.068 0.000 0.996 37 S CA 0.523 58.756 58.200 0.054 0.000 0.942 37 S CB -0.101 63.115 63.200 0.028 0.000 0.768 37 S HN 0.266 nan 8.310 nan 0.000 0.520 38 Q N 0.220 120.077 119.800 0.096 0.000 2.319 38 Q HA 0.329 4.669 4.340 -0.001 0.000 0.209 38 Q C -0.738 175.320 176.000 0.096 0.000 0.884 38 Q CA 0.061 55.923 55.803 0.098 0.000 0.938 38 Q CB 1.000 29.815 28.738 0.129 0.000 1.098 38 Q HN 0.391 nan 8.270 nan 0.000 0.517 39 V N 1.173 121.150 119.914 0.104 0.000 2.443 39 V HA 0.497 4.617 4.120 -0.001 0.000 0.293 39 V C -0.219 175.933 176.094 0.098 0.000 1.021 39 V CA -1.019 61.348 62.300 0.113 0.000 0.848 39 V CB 1.293 33.191 31.823 0.126 0.000 0.998 39 V HN 0.178 nan 8.190 nan 0.000 0.424 40 A N 3.005 125.874 122.820 0.081 0.000 2.466 40 A HA 0.256 4.576 4.320 -0.001 0.000 0.238 40 A C 1.473 179.083 177.584 0.043 0.000 1.074 40 A CA 0.232 52.301 52.037 0.054 0.000 0.774 40 A CB 0.251 19.275 19.000 0.040 0.000 1.015 40 A HN 0.961 nan 8.150 nan 0.000 0.498 41 E N 1.128 121.344 120.200 0.025 0.000 2.108 41 E HA -0.273 4.077 4.350 -0.001 0.000 0.203 41 E C 1.632 178.223 176.600 -0.016 0.000 1.022 41 E CA 2.059 58.461 56.400 0.003 0.000 0.823 41 E CB -0.123 29.578 29.700 0.002 0.000 0.744 41 E HN 0.857 nan 8.360 nan 0.000 0.456 42 E N -0.120 120.071 120.200 -0.015 0.000 2.265 42 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 42 E C 1.072 177.641 176.600 -0.051 0.000 0.996 42 E CA 0.884 57.261 56.400 -0.038 0.000 0.832 42 E CB -0.379 29.298 29.700 -0.038 0.000 0.756 42 E HN 0.244 nan 8.360 nan 0.000 0.491 43 N N 0.740 119.433 118.700 -0.011 0.000 2.236 43 N HA 0.094 4.833 4.740 -0.001 0.000 0.196 43 N C 0.093 175.667 175.510 0.107 0.000 1.114 43 N CA -0.056 52.998 53.050 0.006 0.000 0.859 43 N CB 0.496 39.027 38.487 0.073 0.000 0.982 43 N HN 0.129 nan 8.380 nan 0.000 0.493 44 R N 0.306 120.847 120.500 0.069 0.000 2.679 44 R HA 0.150 4.489 4.340 -0.001 0.000 0.269 44 R C -0.512 175.901 176.300 0.188 0.000 1.076 44 R CA 0.071 56.234 56.100 0.105 0.000 1.160 44 R CB 0.584 30.790 30.300 -0.157 0.000 1.054 44 R HN -0.061 nan 8.270 nan 0.000 0.507 45 F N 2.441 122.446 119.950 0.092 0.000 2.766 45 F HA 0.256 4.782 4.527 -0.001 0.000 0.355 45 F C -0.773 175.093 175.800 0.110 0.000 1.434 45 F CA -0.713 57.327 58.000 0.066 0.000 1.139 45 F CB -0.214 38.864 39.000 0.131 0.000 1.816 45 F HN 0.555 nan 8.300 nan 0.000 0.600 46 H N 2.842 121.946 119.070 0.057 0.000 2.757 46 H HA 0.134 4.690 4.556 -0.001 0.000 0.370 46 H C -1.538 173.626 175.328 -0.274 0.000 1.172 46 H CA -1.322 54.670 56.048 -0.093 0.000 1.426 46 H CB 0.577 30.333 29.762 -0.009 0.000 1.438 46 H HN 0.156 nan 8.280 nan 0.000 0.612 47 P HA -0.235 nan 4.420 nan 0.000 0.216 47 P C 1.557 178.802 177.300 -0.093 0.000 1.150 47 P CA 2.032 64.967 63.100 -0.276 0.000 0.843 47 P CB 0.097 31.669 31.700 -0.213 0.000 0.787 48 S N -1.258 114.449 115.700 0.013 0.000 2.400 48 S HA -0.222 4.247 4.470 -0.001 0.000 0.232 48 S C 1.989 176.636 174.600 0.078 0.000 1.025 48 S CA 1.309 59.540 58.200 0.053 0.000 0.993 48 S CB -1.421 61.830 63.200 0.086 0.000 0.808 48 S HN 0.098 nan 8.310 nan 0.000 0.478 49 M N 0.468 120.129 119.600 0.102 0.000 2.175 49 M HA 0.011 4.490 4.480 -0.001 0.000 0.264 49 M C 2.090 178.507 176.300 0.194 0.000 1.063 49 M CA 1.425 56.813 55.300 0.146 0.000 1.119 49 M CB -0.246 32.476 32.600 0.204 0.000 1.377 49 M HN 0.451 nan 8.290 nan 0.000 0.415 50 L N 0.206 121.536 121.223 0.177 0.000 2.005 50 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 50 L C 2.531 179.496 176.870 0.158 0.000 1.072 50 L CA 2.480 57.444 54.840 0.207 0.000 0.744 50 L CB -0.913 41.201 42.059 0.092 0.000 0.895 50 L HN 0.516 nan 8.230 nan 0.000 0.433 51 S N -0.784 114.965 115.700 0.082 0.000 2.383 51 S HA -0.144 4.326 4.470 -0.001 0.000 0.227 51 S C 1.845 176.487 174.600 0.071 0.000 1.026 51 S CA 1.120 59.358 58.200 0.064 0.000 0.981 51 S CB -0.931 62.290 63.200 0.034 0.000 0.818 51 S HN 0.539 nan 8.310 nan 0.000 0.472 52 N N 0.862 119.615 118.700 0.089 0.000 2.166 52 N HA -0.055 4.685 4.740 -0.001 0.000 0.186 52 N C 1.395 176.966 175.510 0.103 0.000 1.019 52 N CA 1.336 54.435 53.050 0.081 0.000 0.856 52 N CB -0.712 37.825 38.487 0.083 0.000 0.993 52 N HN 0.612 nan 8.380 nan 0.000 0.426 53 Y N 1.740 122.055 120.300 0.026 0.000 2.145 53 Y HA -0.044 4.506 4.550 -0.001 0.000 0.286 53 Y C 2.114 178.021 175.900 0.012 0.000 1.145 53 Y CA 1.255 59.365 58.100 0.016 0.000 1.148 53 Y CB -0.483 37.989 38.460 0.021 0.000 0.981 53 Y HN -0.042 nan 8.280 nan 0.000 0.507 54 L N 0.014 121.209 121.223 -0.047 0.000 2.042 54 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 54 L C 2.415 179.205 176.870 -0.134 0.000 1.076 54 L CA 1.882 56.642 54.840 -0.134 0.000 0.749 54 L CB -0.648 41.407 42.059 -0.007 0.000 0.893 54 L HN 0.157 nan 8.230 nan 0.000 0.432 55 K N 0.134 120.494 120.400 -0.067 0.000 2.103 55 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 55 K C 2.340 178.891 176.600 -0.081 0.000 1.048 55 K CA 1.727 57.981 56.287 -0.054 0.000 0.930 55 K CB -0.234 32.255 32.500 -0.018 0.000 0.716 55 K HN 0.381 nan 8.250 nan 0.000 0.444 56 S N 0.911 116.546 115.700 -0.108 0.000 2.419 56 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 56 S C 1.662 176.171 174.600 -0.152 0.000 1.016 56 S CA 0.905 59.039 58.200 -0.110 0.000 0.974 56 S CB -0.257 62.890 63.200 -0.087 0.000 0.786 56 S HN 0.236 nan 8.310 nan 0.000 0.492 57 L N 0.242 121.326 121.223 -0.230 0.000 2.667 57 L HA 0.360 4.700 4.340 -0.001 0.000 0.232 57 L C 0.277 177.073 176.870 -0.124 0.000 1.138 57 L CA -0.229 54.492 54.840 -0.198 0.000 0.921 57 L CB -0.349 41.529 42.059 -0.301 0.000 1.180 57 L HN 0.188 nan 8.230 nan 0.000 0.487 58 K N 0.276 120.617 120.400 -0.098 0.000 3.150 58 K HA -0.144 4.175 4.320 -0.001 0.000 0.267 58 K C -0.685 175.880 176.600 -0.059 0.000 1.028 58 K CA 0.077 56.326 56.287 -0.063 0.000 0.753 58 K CB -1.587 30.885 32.500 -0.047 0.000 1.288 58 K HN 0.091 nan 8.250 nan 0.000 0.473 59 V N 0.836 120.706 119.914 -0.073 0.000 2.604 59 V HA 0.317 4.437 4.120 -0.001 0.000 0.305 59 V C 0.115 176.186 176.094 -0.039 0.000 1.043 59 V CA -0.721 61.545 62.300 -0.057 0.000 0.888 59 V CB 2.022 33.800 31.823 -0.074 0.000 0.995 59 V HN 0.149 nan 8.190 nan 0.000 0.429 60 K N 3.806 124.192 120.400 -0.024 0.000 2.156 60 K HA 0.651 4.971 4.320 -0.001 0.000 0.254 60 K C -0.681 175.911 176.600 -0.013 0.000 0.950 60 K CA -0.621 55.658 56.287 -0.014 0.000 0.849 60 K CB 2.289 34.785 32.500 -0.007 0.000 1.100 60 K HN 0.640 nan 8.250 nan 0.000 0.434 61 M N 2.063 121.659 119.600 -0.008 0.000 2.129 61 M HA 0.150 4.629 4.480 -0.001 0.000 0.348 61 M C 0.060 176.339 176.300 -0.034 0.000 1.116 61 M CA 0.031 55.321 55.300 -0.017 0.000 1.022 61 M CB 1.310 33.913 32.600 0.005 0.000 1.599 61 M HN 0.611 nan 8.290 nan 0.000 0.449 62 S N 4.305 119.968 115.700 -0.061 0.000 2.371 62 S HA 0.097 4.567 4.470 -0.001 0.000 0.224 62 S C 0.057 174.524 174.600 -0.222 0.000 1.029 62 S CA 0.569 58.721 58.200 -0.080 0.000 0.978 62 S CB -0.053 63.133 63.200 -0.023 0.000 0.833 62 S HN 0.683 nan 8.310 nan 0.000 0.466 63 L N 0.237 121.301 121.223 -0.265 0.000 2.472 63 L HA 0.693 5.032 4.340 -0.001 0.000 0.260 63 L C -1.941 174.833 176.870 -0.159 0.000 0.963 63 L CA -0.763 53.863 54.840 -0.357 0.000 0.829 63 L CB 1.927 43.569 42.059 -0.695 0.000 1.348 63 L HN 0.081 nan 8.230 nan 0.000 0.408 64 L N 5.293 126.465 121.223 -0.085 0.000 2.325 64 L HA 0.727 5.067 4.340 -0.001 0.000 0.281 64 L C -1.329 175.505 176.870 -0.060 0.000 1.004 64 L CA -0.340 54.518 54.840 0.031 0.000 0.823 64 L CB 1.836 44.001 42.059 0.175 0.000 1.236 64 L HN 0.416 nan 8.230 nan 0.000 0.415 65 V N 4.325 124.228 119.914 -0.017 0.000 2.350 65 V HA 0.359 4.479 4.120 -0.001 0.000 0.276 65 V C -0.486 175.522 176.094 -0.143 0.000 1.028 65 V CA -0.591 61.667 62.300 -0.071 0.000 0.860 65 V CB 1.213 33.099 31.823 0.106 0.000 0.990 65 V HN 0.707 nan 8.190 nan 0.000 0.453 66 D N 4.845 125.068 120.400 -0.294 0.000 2.373 66 D HA 0.338 4.978 4.640 -0.001 0.000 0.227 66 D C 0.326 176.466 176.300 -0.267 0.000 1.091 66 D CA -0.235 53.502 54.000 -0.438 0.000 0.840 66 D CB 1.554 42.251 40.800 -0.171 0.000 1.060 66 D HN 0.455 nan 8.370 nan 0.000 0.502 67 L N 3.266 124.332 121.223 -0.262 0.000 2.741 67 L HA 0.110 4.449 4.340 -0.001 0.000 0.237 67 L C 1.929 178.790 176.870 -0.015 0.000 1.178 67 L CA 0.021 54.803 54.840 -0.097 0.000 0.973 67 L CB 0.074 42.088 42.059 -0.074 0.000 1.255 67 L HN 0.429 nan 8.230 nan 0.000 0.498 68 T N -4.516 110.053 114.554 0.025 0.000 3.067 68 T HA -0.002 4.348 4.350 -0.001 0.000 0.261 68 T C 0.955 175.698 174.700 0.073 0.000 1.110 68 T CA 0.212 62.401 62.100 0.149 0.000 1.113 68 T CB -0.111 68.975 68.868 0.364 0.000 0.917 68 T HN 0.332 nan 8.240 nan 0.000 0.499 69 N N 0.642 119.353 118.700 0.018 0.000 2.776 69 N HA -0.127 4.613 4.740 -0.001 0.000 0.250 69 N C -0.226 175.256 175.510 -0.047 0.000 1.112 69 N CA 1.513 54.555 53.050 -0.014 0.000 0.733 69 N CB -1.993 36.484 38.487 -0.016 0.000 1.097 69 N HN 0.694 nan 8.380 nan 0.000 0.558 70 T N -2.350 112.159 114.554 -0.076 0.000 2.889 70 T HA 0.559 4.909 4.350 -0.001 0.000 0.315 70 T C 0.008 174.595 174.700 -0.188 0.000 1.291 70 T CA -0.216 61.779 62.100 -0.176 0.000 1.028 70 T CB 1.309 69.963 68.868 -0.358 0.000 1.235 70 T HN -0.095 nan 8.240 nan 0.000 0.491 71 S N 1.197 116.779 115.700 -0.196 0.000 2.593 71 S HA 0.113 4.583 4.470 -0.001 0.000 0.236 71 S C 1.705 176.179 174.600 -0.211 0.000 0.991 71 S CA -0.480 57.607 58.200 -0.189 0.000 0.963 71 S CB 0.046 63.167 63.200 -0.132 0.000 0.865 71 S HN 0.706 nan 8.310 nan 0.000 0.488 72 R N -0.097 120.230 120.500 -0.288 0.000 2.299 72 R HA 0.132 4.471 4.340 -0.001 0.000 0.197 72 R C 0.775 177.086 176.300 0.019 0.000 0.971 72 R CA 0.893 56.880 56.100 -0.188 0.000 1.030 72 R CB -0.459 29.707 30.300 -0.223 0.000 0.932 72 R HN 0.229 nan 8.270 nan 0.000 0.477 73 F N 0.513 120.499 119.950 0.061 0.000 2.262 73 F HA 0.186 4.712 4.527 -0.001 0.000 0.292 73 F C 0.670 176.631 175.800 0.268 0.000 1.081 73 F CA -0.322 57.766 58.000 0.147 0.000 1.355 73 F CB -0.165 38.891 39.000 0.093 0.000 1.069 73 F HN 0.021 nan 8.300 nan 0.000 0.506 74 Y N -3.227 117.211 120.300 0.230 0.000 2.689 74 Y HA 0.508 5.057 4.550 -0.001 0.000 0.333 74 Y C -1.397 174.507 175.900 0.006 0.000 1.208 74 Y CA -2.331 55.824 58.100 0.091 0.000 1.055 74 Y CB 0.419 38.899 38.460 0.034 0.000 1.304 74 Y HN -0.249 nan 8.280 nan 0.000 0.455 75 D N 1.605 122.072 120.400 0.113 0.000 2.316 75 D HA 0.186 4.826 4.640 -0.001 0.000 0.245 75 D C 1.037 177.307 176.300 -0.051 0.000 1.171 75 D CA -0.448 53.525 54.000 -0.045 0.000 0.856 75 D CB 1.213 41.997 40.800 -0.027 0.000 1.090 75 D HN 0.788 nan 8.370 nan 0.000 0.476 76 R N 3.352 123.657 120.500 -0.325 0.000 2.159 76 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 76 R C 1.270 177.413 176.300 -0.261 0.000 1.131 76 R CA 1.285 57.055 56.100 -0.550 0.000 0.982 76 R CB -0.424 29.221 30.300 -1.091 0.000 0.868 76 R HN 0.278 nan 8.270 nan 0.000 0.453 77 N N 0.847 119.457 118.700 -0.150 0.000 2.364 77 N HA -0.152 4.588 4.740 -0.001 0.000 0.183 77 N C 0.833 176.322 175.510 -0.035 0.000 1.022 77 N CA 1.405 54.409 53.050 -0.077 0.000 0.883 77 N CB -0.102 38.349 38.487 -0.059 0.000 0.965 77 N HN 0.236 nan 8.380 nan 0.000 0.438 78 D N -0.380 120.012 120.400 -0.014 0.000 2.269 78 D HA -0.051 4.588 4.640 -0.001 0.000 0.208 78 D C 1.560 177.864 176.300 0.007 0.000 0.963 78 D CA 0.487 54.487 54.000 0.000 0.000 0.864 78 D CB 0.120 40.925 40.800 0.008 0.000 0.936 78 D HN 0.350 nan 8.370 nan 0.000 0.505 79 I N 0.594 121.178 120.570 0.024 0.000 2.429 79 I HA -0.063 4.106 4.170 -0.001 0.000 0.247 79 I C 2.033 178.178 176.117 0.047 0.000 1.099 79 I CA 0.772 62.104 61.300 0.053 0.000 1.422 79 I CB -0.826 37.261 38.000 0.144 0.000 1.112 79 I HN 0.004 nan 8.210 nan 0.000 0.430 80 E N 1.406 121.625 120.200 0.031 0.000 2.150 80 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 80 E C 1.979 178.592 176.600 0.021 0.000 0.985 80 E CA 0.988 57.409 56.400 0.034 0.000 0.814 80 E CB -0.071 29.640 29.700 0.020 0.000 0.752 80 E HN 0.533 nan 8.360 nan 0.000 0.466 81 K N 0.740 121.145 120.400 0.009 0.000 2.362 81 K HA -0.083 4.236 4.320 -0.001 0.000 0.200 81 K C 1.139 177.746 176.600 0.012 0.000 1.046 81 K CA 0.977 57.268 56.287 0.007 0.000 0.952 81 K CB 0.224 32.724 32.500 0.000 0.000 0.753 81 K HN -0.069 nan 8.250 nan 0.000 0.466 82 E N 0.564 120.773 120.200 0.016 0.000 2.465 82 E HA 0.053 4.402 4.350 -0.001 0.000 0.191 82 E C 0.777 177.388 176.600 0.018 0.000 1.053 82 E CA 0.584 56.994 56.400 0.016 0.000 0.869 82 E CB 0.647 30.358 29.700 0.017 0.000 0.977 82 E HN 0.627 nan 8.360 nan 0.000 0.483 83 G N 1.608 110.422 108.800 0.022 0.000 2.143 83 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.249 83 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.249 83 G C 0.289 175.203 174.900 0.024 0.000 0.981 83 G CA 0.092 45.206 45.100 0.024 0.000 0.665 83 G HN 0.281 nan 8.290 nan 0.000 0.528 84 I N 0.717 121.303 120.570 0.026 0.000 2.353 84 I HA 0.313 4.482 4.170 -0.001 0.000 0.293 84 I C 0.780 176.912 176.117 0.024 0.000 0.992 84 I CA -0.767 60.542 61.300 0.015 0.000 1.268 84 I CB 1.507 39.526 38.000 0.032 0.000 1.387 84 I HN 0.065 nan 8.210 nan 0.000 0.478 85 K N 6.123 126.498 120.400 -0.041 0.000 2.350 85 K HA 0.116 4.436 4.320 -0.001 0.000 0.279 85 K C -1.384 175.221 176.600 0.009 0.000 1.027 85 K CA -0.133 56.128 56.287 -0.043 0.000 0.969 85 K CB 0.624 33.008 32.500 -0.192 0.000 0.954 85 K HN 0.521 nan 8.250 nan 0.000 0.474 86 Y N 5.739 126.015 120.300 -0.039 0.000 2.364 86 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 86 Y C -1.163 174.735 175.900 -0.003 0.000 0.975 86 Y CA -1.070 57.031 58.100 0.002 0.000 1.089 86 Y CB 0.928 39.417 38.460 0.048 0.000 1.192 86 Y HN 0.383 nan 8.280 nan 0.000 0.454 87 I N 6.700 126.882 120.570 -0.647 0.000 2.499 87 I HA 0.280 4.450 4.170 -0.001 0.000 0.288 87 I C -0.934 174.799 176.117 -0.639 0.000 1.048 87 I CA -0.940 60.085 61.300 -0.458 0.000 1.062 87 I CB 2.038 39.912 38.000 -0.210 0.000 1.238 87 I HN 0.636 nan 8.210 nan 0.000 0.426 88 K N 7.264 127.426 120.400 -0.396 0.000 2.268 88 K HA 0.445 4.764 4.320 -0.001 0.000 0.276 88 K C -1.249 175.288 176.600 -0.105 0.000 1.080 88 K CA -0.409 55.744 56.287 -0.223 0.000 0.910 88 K CB 0.893 33.379 32.500 -0.023 0.000 1.163 88 K HN 0.578 nan 8.250 nan 0.000 0.465 89 L N 4.751 125.924 121.223 -0.085 0.000 2.272 89 L HA 0.249 4.588 4.340 -0.001 0.000 0.284 89 L C -0.533 176.327 176.870 -0.016 0.000 1.045 89 L CA -0.663 54.164 54.840 -0.021 0.000 0.842 89 L CB 1.077 43.157 42.059 0.034 0.000 1.224 89 L HN 0.681 nan 8.230 nan 0.000 0.430 90 Q N 3.033 122.827 119.800 -0.011 0.000 2.286 90 Q HA 0.212 4.551 4.340 -0.001 0.000 0.267 90 Q C -1.013 174.976 176.000 -0.017 0.000 1.028 90 Q CA 0.204 55.998 55.803 -0.015 0.000 0.901 90 Q CB 0.720 29.450 28.738 -0.013 0.000 1.183 90 Q HN 0.663 nan 8.270 nan 0.000 0.392 91 C N 3.893 123.176 119.300 -0.029 0.000 2.397 91 C HA 0.440 4.900 4.460 -0.001 0.000 0.343 91 C C -0.245 174.715 174.990 -0.049 0.000 1.188 91 C CA -1.013 57.978 59.018 -0.046 0.000 1.992 91 C CB 1.315 29.018 27.740 -0.061 0.000 2.358 91 C HN 0.706 nan 8.230 nan 0.000 0.518 92 K N 1.504 121.866 120.400 -0.063 0.000 2.530 92 K HA 0.198 4.518 4.320 -0.001 0.000 0.280 92 K C 0.619 177.194 176.600 -0.043 0.000 1.004 92 K CA 0.281 56.539 56.287 -0.048 0.000 1.071 92 K CB -0.013 32.449 32.500 -0.064 0.000 0.876 92 K HN 0.935 nan 8.250 nan 0.000 0.487 93 G N 1.870 110.632 108.800 -0.063 0.000 2.630 93 G HA2 0.194 4.154 3.960 -0.001 0.000 0.223 93 G HA3 0.194 4.154 3.960 -0.001 0.000 0.223 93 G C -0.527 174.348 174.900 -0.042 0.000 1.434 93 G CA -0.175 44.850 45.100 -0.125 0.000 1.057 93 G HN 0.999 nan 8.290 nan 0.000 0.570 94 H N -1.580 117.505 119.070 0.025 0.000 2.921 94 H HA -0.191 4.365 4.556 -0.001 0.000 0.281 94 H C 1.727 177.079 175.328 0.040 0.000 1.165 94 H CA 1.347 57.412 56.048 0.028 0.000 1.151 94 H CB -1.312 28.459 29.762 0.016 0.000 1.311 94 H HN 1.749 nan 8.280 nan 0.000 0.361 95 G N -0.587 108.288 108.800 0.125 0.000 2.189 95 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.267 95 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.267 95 G C 0.198 175.198 174.900 0.167 0.000 0.975 95 G CA 0.588 45.766 45.100 0.131 0.000 0.644 95 G HN 0.653 nan 8.290 nan 0.000 0.537 96 E N -0.037 120.232 120.200 0.115 0.000 2.374 96 E HA 0.388 4.738 4.350 -0.001 0.000 0.260 96 E C 1.265 177.798 176.600 -0.112 0.000 1.101 96 E CA -0.091 56.331 56.400 0.038 0.000 0.907 96 E CB 0.623 30.326 29.700 0.006 0.000 1.014 96 E HN 0.492 nan 8.360 nan 0.000 0.427 97 C N 1.811 120.868 119.300 -0.405 0.000 2.580 97 C HA 0.294 4.753 4.460 -0.001 0.000 0.371 97 C C -2.096 172.428 174.990 -0.778 0.000 1.308 97 C CA -1.872 56.466 59.018 -1.133 0.000 2.428 97 C CB -0.902 25.772 27.740 -1.777 0.000 2.529 97 C HN 0.527 nan 8.230 nan 0.000 0.657 98 P HA 0.146 nan 4.420 nan 0.000 0.264 98 P C 0.502 177.587 177.300 -0.358 0.000 1.183 98 P CA 0.613 63.390 63.100 -0.539 0.000 0.763 98 P CB 0.221 31.616 31.700 -0.508 0.000 0.807 99 T N -1.127 113.327 114.554 -0.167 0.000 2.726 99 T HA 0.087 4.437 4.350 -0.001 0.000 0.294 99 T C 1.561 176.256 174.700 -0.009 0.000 1.013 99 T CA 0.274 62.327 62.100 -0.080 0.000 0.996 99 T CB -0.218 68.623 68.868 -0.045 0.000 1.016 99 T HN 0.499 nan 8.240 nan 0.000 0.529 100 T N -1.242 113.319 114.554 0.011 0.000 2.788 100 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 100 T C 1.541 176.271 174.700 0.050 0.000 1.044 100 T CA 1.364 63.489 62.100 0.042 0.000 1.139 100 T CB -0.641 68.237 68.868 0.017 0.000 0.867 100 T HN 0.725 nan 8.240 nan 0.000 0.454 101 E N 1.762 121.980 120.200 0.031 0.000 2.077 101 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 101 E C 2.404 179.036 176.600 0.053 0.000 0.989 101 E CA 1.140 57.562 56.400 0.038 0.000 0.800 101 E CB -0.312 29.402 29.700 0.022 0.000 0.746 101 E HN 0.442 nan 8.360 nan 0.000 0.452 102 N N 0.079 118.802 118.700 0.038 0.000 2.104 102 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 102 N C 2.010 177.588 175.510 0.112 0.000 1.024 102 N CA 1.980 55.059 53.050 0.048 0.000 0.853 102 N CB -0.809 37.671 38.487 -0.012 0.000 1.008 102 N HN 0.422 nan 8.380 nan 0.000 0.424 103 T N -1.219 113.411 114.554 0.127 0.000 2.821 103 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 103 T C 1.745 176.581 174.700 0.226 0.000 1.046 103 T CA 1.306 63.527 62.100 0.200 0.000 1.139 103 T CB -0.197 68.806 68.868 0.225 0.000 0.871 103 T HN 0.335 nan 8.240 nan 0.000 0.454 104 E N 0.791 121.085 120.200 0.156 0.000 2.110 104 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 104 E C 2.134 178.819 176.600 0.143 0.000 0.988 104 E CA 1.539 58.018 56.400 0.132 0.000 0.804 104 E CB -0.395 29.356 29.700 0.086 0.000 0.745 104 E HN 0.549 nan 8.360 nan 0.000 0.458 105 T N 0.399 115.038 114.554 0.142 0.000 2.746 105 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 105 T C 1.330 176.136 174.700 0.177 0.000 1.039 105 T CA 1.273 63.451 62.100 0.131 0.000 1.142 105 T CB -0.432 68.501 68.868 0.108 0.000 0.866 105 T HN 0.255 nan 8.240 nan 0.000 0.444 106 F N 1.416 121.413 119.950 0.079 0.000 2.134 106 F HA 0.001 4.528 4.527 -0.001 0.000 0.299 106 F C 1.931 177.840 175.800 0.182 0.000 1.097 106 F CA 0.972 59.030 58.000 0.097 0.000 1.264 106 F CB -0.355 38.691 39.000 0.076 0.000 1.001 106 F HN 0.091 nan 8.300 nan 0.000 0.479 107 I N -0.008 120.745 120.570 0.306 0.000 2.252 107 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 107 I C 2.640 178.870 176.117 0.189 0.000 1.102 107 I CA 1.363 62.851 61.300 0.314 0.000 1.385 107 I CB -0.550 37.589 38.000 0.232 0.000 1.064 107 I HN 0.078 nan 8.210 nan 0.000 0.414 108 R N 1.113 121.685 120.500 0.120 0.000 2.091 108 R HA -0.228 4.111 4.340 -0.001 0.000 0.238 108 R C 2.349 178.691 176.300 0.070 0.000 1.136 108 R CA 1.667 57.815 56.100 0.080 0.000 0.959 108 R CB -0.279 30.059 30.300 0.065 0.000 0.856 108 R HN 0.248 nan 8.270 nan 0.000 0.437 109 L N 0.509 121.766 121.223 0.056 0.000 2.005 109 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 109 L C 2.147 179.091 176.870 0.123 0.000 1.072 109 L CA 1.748 56.636 54.840 0.080 0.000 0.744 109 L CB -0.774 41.291 42.059 0.010 0.000 0.895 109 L HN 0.282 nan 8.230 nan 0.000 0.433 110 C N 0.781 120.039 119.300 -0.070 0.000 2.432 110 C HA -0.102 4.357 4.460 -0.001 0.000 0.280 110 C C 2.597 177.641 174.990 0.091 0.000 1.353 110 C CA 0.811 59.765 59.018 -0.107 0.000 1.766 110 C CB -1.311 26.067 27.740 -0.603 0.000 1.924 110 C HN 0.743 nan 8.230 nan 0.000 0.509 111 E N 1.129 121.461 120.200 0.221 0.000 2.338 111 E HA -0.164 4.186 4.350 -0.001 0.000 0.197 111 E C 1.821 178.427 176.600 0.010 0.000 1.007 111 E CA 0.753 57.273 56.400 0.199 0.000 0.849 111 E CB -0.347 29.454 29.700 0.169 0.000 0.774 111 E HN 0.615 nan 8.360 nan 0.000 0.506 112 R N -0.716 119.716 120.500 -0.114 0.000 2.276 112 R HA 0.042 4.381 4.340 -0.001 0.000 0.203 112 R C 0.682 176.553 176.300 -0.715 0.000 1.017 112 R CA 0.890 56.727 56.100 -0.438 0.000 1.010 112 R CB 0.044 29.928 30.300 -0.693 0.000 0.900 112 R HN 0.259 nan 8.270 nan 0.000 0.469 113 F N -1.657 118.261 119.950 -0.053 0.000 2.778 113 F HA 0.144 4.672 4.527 0.002 0.000 0.314 113 F C 1.713 177.450 175.800 -0.105 0.000 1.073 113 F CA -0.377 57.575 58.000 -0.079 0.000 1.218 113 F CB -0.140 38.793 39.000 -0.112 0.000 1.037 113 F HN -0.103 nan 8.300 nan 0.000 0.594 114 N N 1.303 120.026 118.700 0.038 0.000 2.289 114 N HA -0.174 4.565 4.740 -0.001 0.000 0.184 114 N C 0.775 176.278 175.510 -0.011 0.000 1.016 114 N CA 1.373 54.394 53.050 -0.049 0.000 0.872 114 N CB -0.142 38.330 38.487 -0.026 0.000 0.973 114 N HN 0.307 nan 8.380 nan 0.000 0.433 115 E N -0.140 120.063 120.200 0.006 0.000 2.411 115 E HA 0.118 4.468 4.350 -0.001 0.000 0.204 115 E C -0.319 176.279 176.600 -0.004 0.000 1.059 115 E CA -0.331 56.072 56.400 0.005 0.000 1.112 115 E CB 0.380 30.086 29.700 0.010 0.000 1.168 115 E HN 0.292 nan 8.360 nan 0.000 0.445 116 R N 0.604 121.103 120.500 -0.000 0.000 2.641 116 R HA 0.281 4.621 4.340 -0.001 0.000 0.269 116 R C -0.097 176.204 176.300 0.002 0.000 1.074 116 R CA 0.236 56.339 56.100 0.004 0.000 1.133 116 R CB 1.174 31.488 30.300 0.025 0.000 1.029 116 R HN -0.064 nan 8.270 nan 0.000 0.488 117 S N 1.822 117.523 115.700 0.002 0.000 2.619 117 S HA 0.414 4.883 4.470 -0.001 0.000 0.280 117 S C -2.370 172.231 174.600 0.002 0.000 1.150 117 S CA -1.406 56.795 58.200 0.002 0.000 0.978 117 S CB 1.154 64.355 63.200 0.001 0.000 1.041 117 S HN 0.396 nan 8.310 nan 0.000 0.485 118 P HA 0.379 nan 4.420 nan 0.000 0.272 118 P C -2.752 174.547 177.300 -0.002 0.000 1.240 118 P CA -1.204 61.896 63.100 -0.001 0.000 0.791 118 P CB -0.344 31.354 31.700 -0.003 0.000 0.978 119 P HA 0.077 nan 4.420 nan 0.000 0.266 119 P C -0.574 176.716 177.300 -0.017 0.000 1.195 119 P CA 0.379 63.472 63.100 -0.011 0.000 0.768 119 P CB 0.912 32.606 31.700 -0.010 0.000 0.838 120 E N 1.236 121.419 120.200 -0.027 0.000 2.393 120 E HA 0.496 4.845 4.350 -0.001 0.000 0.273 120 E C -0.515 176.045 176.600 -0.067 0.000 0.918 120 E CA -1.021 55.359 56.400 -0.032 0.000 0.773 120 E CB 1.664 31.356 29.700 -0.014 0.000 1.275 120 E HN 0.326 nan 8.360 nan 0.000 0.451 121 L N 1.524 122.709 121.223 -0.063 0.000 2.399 121 L HA 0.511 4.850 4.340 -0.001 0.000 0.265 121 L C -0.225 176.572 176.870 -0.121 0.000 1.089 121 L CA -0.754 54.029 54.840 -0.095 0.000 0.802 121 L CB 0.768 42.806 42.059 -0.035 0.000 1.180 121 L HN 0.355 nan 8.230 nan 0.000 0.454 122 I N 1.047 121.504 120.570 -0.188 0.000 2.355 122 I HA 0.306 4.475 4.170 -0.001 0.000 0.288 122 I C 0.567 176.702 176.117 0.029 0.000 0.999 122 I CA -0.320 60.895 61.300 -0.142 0.000 1.163 122 I CB 1.532 39.370 38.000 -0.270 0.000 1.316 122 I HN 0.592 nan 8.210 nan 0.000 0.454 123 G N 5.626 114.464 108.800 0.062 0.000 2.415 123 G HA2 0.524 4.483 3.960 -0.001 0.000 0.269 123 G HA3 0.524 4.483 3.960 -0.001 0.000 0.269 123 G C -0.646 174.371 174.900 0.194 0.000 1.209 123 G CA -0.183 45.003 45.100 0.144 0.000 0.835 123 G HN 0.365 nan 8.290 nan 0.000 0.534 124 V N 3.049 123.105 119.914 0.237 0.000 2.577 124 V HA 0.587 4.706 4.120 -0.001 0.000 0.303 124 V C -0.288 175.945 176.094 0.231 0.000 1.042 124 V CA -0.746 61.687 62.300 0.221 0.000 0.872 124 V CB 1.336 33.296 31.823 0.229 0.000 0.998 124 V HN 1.211 nan 8.190 nan 0.000 0.423 128 H N 0.783 120.038 119.070 0.309 0.000 2.750 128 H HA 0.523 5.079 4.556 -0.001 0.000 0.263 128 H C 1.658 177.112 175.328 0.211 0.000 0.964 128 H CA 0.871 57.127 56.048 0.347 0.000 1.205 128 H CB 0.644 30.718 29.762 0.520 0.000 1.454 128 H HN 0.554 nan 8.280 nan 0.000 0.503 129 G N -0.521 108.421 108.800 0.237 0.000 2.132 129 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.228 129 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.228 129 G C 0.259 175.034 174.900 -0.208 0.000 1.000 129 G CA 0.542 45.632 45.100 -0.016 0.000 0.693 129 G HN 0.392 nan 8.290 nan 0.000 0.515 130 F N -0.325 119.805 119.950 0.300 0.000 2.423 130 F HA 0.270 4.797 4.527 -0.001 0.000 0.269 130 F C 2.197 178.069 175.800 0.121 0.000 0.880 130 F CA 0.634 58.831 58.000 0.329 0.000 1.134 130 F CB -0.453 38.713 39.000 0.277 0.000 1.143 130 F HN 0.043 nan 8.300 nan 0.000 0.802 131 N N 0.687 119.450 118.700 0.104 0.000 2.124 131 N HA -0.010 4.730 4.740 -0.001 0.000 0.188 131 N C 1.878 177.481 175.510 0.154 0.000 1.045 131 N CA 1.027 54.023 53.050 -0.090 0.000 0.846 131 N CB -0.407 37.724 38.487 -0.593 0.000 1.020 131 N HN 0.139 nan 8.380 nan 0.000 0.432 132 R N 0.420 121.020 120.500 0.167 0.000 2.081 132 R HA -0.000 4.339 4.340 -0.001 0.000 0.235 132 R C 2.173 178.464 176.300 -0.014 0.000 1.131 132 R CA 1.394 57.575 56.100 0.134 0.000 0.960 132 R CB -0.399 29.939 30.300 0.062 0.000 0.856 132 R HN 0.228 nan 8.270 nan 0.000 0.436 133 T N -0.283 114.257 114.554 -0.023 0.000 2.674 133 T HA -0.129 4.220 4.350 -0.001 0.000 0.265 133 T C 1.844 176.331 174.700 -0.354 0.000 1.039 133 T CA 1.594 63.625 62.100 -0.115 0.000 1.150 133 T CB -0.520 68.375 68.868 0.044 0.000 0.864 133 T HN 0.534 nan 8.240 nan 0.000 0.427 134 G N 0.267 108.726 108.800 -0.569 0.000 2.408 134 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 134 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 134 G C 1.372 175.882 174.900 -0.649 0.000 1.150 134 G CA 0.348 44.577 45.100 -1.452 0.000 0.776 134 G HN 0.448 nan 8.290 nan 0.000 0.542 135 F N 1.166 120.888 119.950 -0.380 0.000 2.069 135 F HA -0.009 4.517 4.527 -0.001 0.000 0.298 135 F C 2.471 178.067 175.800 -0.340 0.000 1.113 135 F CA 1.352 59.206 58.000 -0.242 0.000 1.214 135 F CB -0.183 38.738 39.000 -0.131 0.000 0.978 135 F HN 0.040 nan 8.300 nan 0.000 0.474 136 L N -0.384 120.718 121.223 -0.203 0.000 2.056 136 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 136 L C 2.455 178.947 176.870 -0.630 0.000 1.078 136 L CA 1.182 55.682 54.840 -0.566 0.000 0.749 136 L CB -0.647 40.678 42.059 -1.223 0.000 0.901 136 L HN 0.167 nan 8.230 nan 0.000 0.433 137 I N -0.790 119.395 120.570 -0.642 0.000 2.226 137 I HA -0.350 3.819 4.170 -0.001 0.000 0.245 137 I C 2.654 178.491 176.117 -0.466 0.000 1.100 137 I CA 1.183 62.100 61.300 -0.638 0.000 1.374 137 I CB -0.391 37.252 38.000 -0.596 0.000 1.057 137 I HN 0.378 nan 8.210 nan 0.000 0.413 138 C N 0.622 119.650 119.300 -0.453 0.000 2.429 138 C HA -0.136 4.323 4.460 -0.001 0.000 0.277 138 C C 3.199 177.932 174.990 -0.428 0.000 1.262 138 C CA 0.895 59.674 59.018 -0.399 0.000 1.733 138 C CB -1.232 26.289 27.740 -0.365 0.000 2.010 138 C HN 0.607 nan 8.230 nan 0.000 0.483 139 A N -0.383 122.191 122.820 -0.411 0.000 1.908 139 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 139 A C 1.946 179.374 177.584 -0.261 0.000 1.181 139 A CA 1.738 53.544 52.037 -0.386 0.000 0.627 139 A CB -0.837 18.094 19.000 -0.115 0.000 0.818 139 A HN 0.567 nan 8.150 nan 0.000 0.445 140 F N 0.503 120.323 119.950 -0.216 0.000 2.146 140 F HA -0.083 4.445 4.527 0.002 0.000 0.298 140 F C 1.923 177.608 175.800 -0.193 0.000 1.096 140 F CA 1.456 59.395 58.000 -0.102 0.000 1.275 140 F CB -0.139 38.874 39.000 0.022 0.000 1.008 140 F HN 0.127 nan 8.300 nan 0.000 0.480 141 L N -0.852 120.279 121.223 -0.153 0.000 2.083 141 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 141 L C 2.281 178.974 176.870 -0.295 0.000 1.083 141 L CA 1.022 55.636 54.840 -0.376 0.000 0.752 141 L CB -0.892 40.693 42.059 -0.791 0.000 0.899 141 L HN 0.047 nan 8.230 nan 0.000 0.433 142 V N -0.348 119.349 119.914 -0.362 0.000 2.302 142 V HA -0.192 3.928 4.120 -0.001 0.000 0.243 142 V C 2.315 178.219 176.094 -0.316 0.000 1.036 142 V CA 1.577 63.664 62.300 -0.355 0.000 1.020 142 V CB -0.375 31.013 31.823 -0.724 0.000 0.657 142 V HN 0.421 nan 8.190 nan 0.000 0.453 143 E N -0.185 119.777 120.200 -0.396 0.000 2.107 143 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 143 E C 2.013 178.448 176.600 -0.276 0.000 0.982 143 E CA 0.743 56.986 56.400 -0.262 0.000 0.809 143 E CB 0.024 29.614 29.700 -0.184 0.000 0.756 143 E HN 0.390 nan 8.360 nan 0.000 0.459 144 K N -0.395 119.733 120.400 -0.452 0.000 2.365 144 K HA 0.218 4.537 4.320 -0.001 0.000 0.195 144 K C 1.651 178.106 176.600 -0.241 0.000 1.079 144 K CA 0.392 56.400 56.287 -0.466 0.000 0.979 144 K CB 0.444 32.310 32.500 -1.056 0.000 0.929 144 K HN 0.129 nan 8.250 nan 0.000 0.523 145 M N 0.698 120.208 119.600 -0.150 0.000 2.371 145 M HA 0.063 4.542 4.480 -0.001 0.000 0.246 145 M C -0.785 175.655 176.300 0.233 0.000 1.103 145 M CA 0.206 55.568 55.300 0.103 0.000 1.010 145 M CB 0.370 33.086 32.600 0.193 0.000 1.457 145 M HN -0.044 nan 8.290 nan 0.000 0.486 146 D N -0.310 120.160 120.400 0.116 0.000 2.870 146 D HA -0.166 4.474 4.640 -0.001 0.000 0.228 146 D C -1.056 175.360 176.300 0.193 0.000 1.147 146 D CA 0.898 54.963 54.000 0.108 0.000 0.757 146 D CB -1.162 39.672 40.800 0.058 0.000 1.091 146 D HN 0.334 nan 8.370 nan 0.000 0.429 147 W N 1.434 122.691 121.300 -0.071 0.000 2.215 147 W HA 0.364 5.022 4.660 -0.003 0.000 0.342 147 W C 1.266 177.728 176.519 -0.094 0.000 1.237 147 W CA -0.431 56.880 57.345 -0.057 0.000 1.283 147 W CB 0.464 29.896 29.460 -0.047 0.000 1.131 147 W HN -0.072 nan 8.180 nan 0.000 0.606 148 S N 1.334 117.120 115.700 0.144 0.000 2.603 148 S HA 0.105 4.575 4.470 -0.001 0.000 0.268 148 S C 0.679 175.300 174.600 0.035 0.000 1.317 148 S CA -0.554 57.673 58.200 0.046 0.000 1.012 148 S CB 0.988 64.198 63.200 0.016 0.000 0.926 148 S HN 0.459 nan 8.310 nan 0.000 0.539 149 I N 1.193 121.696 120.570 -0.112 0.000 2.394 149 I HA -0.017 4.152 4.170 -0.001 0.000 0.251 149 I C 2.000 178.026 176.117 -0.152 0.000 1.136 149 I CA 1.410 62.568 61.300 -0.237 0.000 1.425 149 I CB -0.814 36.901 38.000 -0.474 0.000 1.079 149 I HN 0.828 nan 8.210 nan 0.000 0.425 150 E N 0.783 120.944 120.200 -0.066 0.000 2.051 150 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 150 E C 2.296 179.003 176.600 0.178 0.000 0.991 150 E CA 1.647 58.139 56.400 0.153 0.000 0.799 150 E CB -0.592 29.209 29.700 0.169 0.000 0.748 150 E HN 0.577 nan 8.360 nan 0.000 0.449 151 A N 0.939 123.859 122.820 0.166 0.000 1.898 151 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 151 A C 2.350 180.194 177.584 0.433 0.000 1.181 151 A CA 1.770 53.950 52.037 0.239 0.000 0.620 151 A CB -0.832 18.245 19.000 0.129 0.000 0.819 151 A HN 0.286 nan 8.150 nan 0.000 0.442 152 A N -0.550 122.511 122.820 0.402 0.000 1.858 152 A HA -0.012 4.308 4.320 -0.001 0.000 0.216 152 A C 2.238 179.938 177.584 0.195 0.000 1.190 152 A CA 1.839 54.019 52.037 0.239 0.000 0.617 152 A CB -1.010 17.982 19.000 -0.014 0.000 0.827 152 A HN 0.389 nan 8.150 nan 0.000 0.443 153 V N -0.156 119.866 119.914 0.180 0.000 2.343 153 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 153 V C 3.046 179.306 176.094 0.276 0.000 1.051 153 V CA 1.933 64.372 62.300 0.233 0.000 1.036 153 V CB -1.169 30.823 31.823 0.282 0.000 0.654 153 V HN 0.620 nan 8.190 nan 0.000 0.451 154 A N -0.357 122.614 122.820 0.252 0.000 1.898 154 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 154 A C 2.395 180.112 177.584 0.222 0.000 1.181 154 A CA 2.398 54.565 52.037 0.216 0.000 0.620 154 A CB -0.904 18.205 19.000 0.182 0.000 0.819 154 A HN 0.500 nan 8.150 nan 0.000 0.442 155 T N -0.924 113.798 114.554 0.281 0.000 2.777 155 T HA -0.112 4.237 4.350 -0.001 0.000 0.266 155 T C 1.606 176.444 174.700 0.230 0.000 1.040 155 T CA 1.503 63.772 62.100 0.281 0.000 1.141 155 T CB -0.375 68.763 68.868 0.450 0.000 0.868 155 T HN 0.461 nan 8.240 nan 0.000 0.444 156 F N 2.083 122.103 119.950 0.117 0.000 2.171 156 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 156 F C 2.389 178.262 175.800 0.122 0.000 1.090 156 F CA 0.765 58.818 58.000 0.088 0.000 1.293 156 F CB -0.477 38.555 39.000 0.053 0.000 1.013 156 F HN 0.135 nan 8.300 nan 0.000 0.486 157 A N -0.264 122.665 122.820 0.181 0.000 1.930 157 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 157 A C 2.125 179.727 177.584 0.031 0.000 1.175 157 A CA 1.733 53.838 52.037 0.114 0.000 0.627 157 A CB -0.642 18.460 19.000 0.171 0.000 0.815 157 A HN 0.582 nan 8.150 nan 0.000 0.443 158 Q N -1.016 118.809 119.800 0.042 0.000 2.212 158 Q HA 0.082 4.422 4.340 -0.001 0.000 0.199 158 Q C 2.322 178.312 176.000 -0.018 0.000 0.950 158 Q CA 0.924 56.744 55.803 0.029 0.000 0.863 158 Q CB -0.218 28.557 28.738 0.061 0.000 0.944 158 Q HN 0.664 nan 8.270 nan 0.000 0.465 159 A N 1.010 123.789 122.820 -0.069 0.000 1.968 159 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 159 A C 1.483 178.946 177.584 -0.202 0.000 1.169 159 A CA 0.894 52.866 52.037 -0.109 0.000 0.638 159 A CB 0.181 19.124 19.000 -0.095 0.000 0.812 159 A HN 0.057 nan 8.150 nan 0.000 0.446 160 R N -0.172 120.119 120.500 -0.347 0.000 2.655 160 R HA 0.268 4.608 4.340 -0.001 0.000 0.261 160 R C -3.195 173.088 176.300 -0.030 0.000 1.624 160 R CA -2.534 53.362 56.100 -0.339 0.000 1.655 160 R CB 0.415 30.203 30.300 -0.853 0.000 1.356 160 R HN 0.092 nan 8.270 nan 0.000 0.684 161 P HA 0.114 nan 4.420 nan 0.000 0.265 161 P C -2.198 175.289 177.300 0.312 0.000 1.193 161 P CA -0.892 62.307 63.100 0.166 0.000 0.765 161 P CB 0.804 32.569 31.700 0.109 0.000 0.823 162 P HA 0.129 nan 4.420 nan 0.000 0.258 162 P C 0.645 178.071 177.300 0.210 0.000 1.416 162 P CA 0.277 63.439 63.100 0.103 0.000 0.927 162 P CB -0.037 31.637 31.700 -0.043 0.000 1.444 163 G N 1.368 110.383 108.800 0.357 0.000 2.615 163 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 163 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 163 G C -0.496 174.773 174.900 0.616 0.000 1.339 163 G CA -0.638 44.751 45.100 0.483 0.000 0.884 163 G HN 0.186 nan 8.290 nan 0.000 0.559 164 I N 1.479 122.377 120.570 0.546 0.000 2.668 164 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 164 I C 1.324 177.534 176.117 0.154 0.000 1.168 164 I CA 0.652 62.097 61.300 0.243 0.000 1.424 164 I CB 0.243 38.362 38.000 0.198 0.000 1.377 164 I HN 0.660 nan 8.210 nan 0.000 0.560 165 Y N 3.554 123.889 120.300 0.059 0.000 2.500 165 Y HA 0.421 4.971 4.550 -0.000 0.000 0.246 165 Y C 0.176 176.047 175.900 -0.049 0.000 1.146 165 Y CA -0.973 57.114 58.100 -0.022 0.000 1.230 165 Y CB -0.322 38.068 38.460 -0.116 0.000 1.214 165 Y HN 0.233 nan 8.280 nan 0.000 0.526 166 K N 1.660 121.930 120.400 -0.217 0.000 2.285 166 K HA 0.291 4.610 4.320 -0.001 0.000 0.286 166 K C 1.187 177.805 176.600 0.031 0.000 1.072 166 K CA 0.153 56.356 56.287 -0.140 0.000 0.913 166 K CB 1.365 33.586 32.500 -0.464 0.000 1.067 166 K HN 0.480 nan 8.250 nan 0.000 0.479 167 G N 3.217 112.059 108.800 0.069 0.000 2.450 167 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.220 167 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.220 167 G C 1.048 176.025 174.900 0.128 0.000 1.130 167 G CA 0.931 46.083 45.100 0.087 0.000 0.760 167 G HN 0.778 nan 8.290 nan 0.000 0.557 168 D N -0.134 120.361 120.400 0.159 0.000 2.219 168 D HA -0.140 4.500 4.640 -0.001 0.000 0.205 168 D C 1.833 178.313 176.300 0.301 0.000 0.970 168 D CA 0.662 54.779 54.000 0.195 0.000 0.851 168 D CB -0.549 40.359 40.800 0.180 0.000 0.943 168 D HN 0.358 nan 8.370 nan 0.000 0.488 169 Y N 0.986 121.348 120.300 0.103 0.000 2.220 169 Y HA 0.081 4.631 4.550 0.000 0.000 0.291 169 Y C 2.615 178.673 175.900 0.264 0.000 1.129 169 Y CA 0.258 58.486 58.100 0.214 0.000 1.161 169 Y CB -0.625 37.944 38.460 0.181 0.000 0.997 169 Y HN -0.061 nan 8.280 nan 0.000 0.522 170 L N -0.347 121.080 121.223 0.340 0.000 2.046 170 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 170 L C 2.311 179.340 176.870 0.264 0.000 1.077 170 L CA 1.513 56.515 54.840 0.271 0.000 0.747 170 L CB -0.486 41.667 42.059 0.156 0.000 0.896 170 L HN 0.110 nan 8.230 nan 0.000 0.432 171 K N -0.221 120.287 120.400 0.181 0.000 2.057 171 K HA -0.226 4.093 4.320 -0.001 0.000 0.206 171 K C 2.080 178.790 176.600 0.182 0.000 1.050 171 K CA 1.418 57.792 56.287 0.145 0.000 0.935 171 K CB -0.045 32.510 32.500 0.092 0.000 0.715 171 K HN 0.095 nan 8.250 nan 0.000 0.439 172 E N 1.320 121.634 120.200 0.190 0.000 2.150 172 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 172 E C 1.737 178.407 176.600 0.116 0.000 0.985 172 E CA 0.963 57.456 56.400 0.156 0.000 0.814 172 E CB -0.126 29.677 29.700 0.172 0.000 0.752 172 E HN 0.194 nan 8.360 nan 0.000 0.466 173 L N -0.655 120.654 121.223 0.142 0.000 2.093 173 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 173 L C 1.950 178.845 176.870 0.041 0.000 1.085 173 L CA 0.827 55.660 54.840 -0.011 0.000 0.755 173 L CB -0.309 41.727 42.059 -0.038 0.000 0.904 173 L HN 0.172 nan 8.230 nan 0.000 0.435 174 F N -0.425 119.537 119.950 0.020 0.000 2.259 174 F HA -0.096 4.431 4.527 0.001 0.000 0.298 174 F C 2.748 178.541 175.800 -0.011 0.000 1.088 174 F CA 1.027 59.045 58.000 0.031 0.000 1.358 174 F CB -0.334 38.690 39.000 0.041 0.000 1.040 174 F HN -0.072 nan 8.300 nan 0.000 0.505 175 R N 0.393 120.966 120.500 0.121 0.000 2.075 175 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 175 R C 2.299 178.542 176.300 -0.094 0.000 1.126 175 R CA 1.279 57.394 56.100 0.025 0.000 0.963 175 R CB -0.049 30.262 30.300 0.019 0.000 0.858 175 R HN 0.189 nan 8.270 nan 0.000 0.435 176 R N -1.243 119.112 120.500 -0.242 0.000 2.073 176 R HA -0.103 4.236 4.340 -0.001 0.000 0.229 176 R C 1.142 177.099 176.300 -0.570 0.000 1.120 176 R CA 1.377 57.154 56.100 -0.539 0.000 0.967 176 R CB 0.036 29.759 30.300 -0.962 0.000 0.862 176 R HN 0.310 nan 8.270 nan 0.000 0.436 177 Y N -1.548 118.683 120.300 -0.115 0.000 2.453 177 Y HA 0.381 4.930 4.550 -0.003 0.000 0.247 177 Y C 1.115 176.915 175.900 -0.166 0.000 1.124 177 Y CA -0.074 57.935 58.100 -0.152 0.000 1.243 177 Y CB 1.116 39.444 38.460 -0.220 0.000 1.213 177 Y HN 0.068 nan 8.280 nan 0.000 0.523 178 G N -1.094 107.682 108.800 -0.040 0.000 3.354 178 G HA2 0.212 4.171 3.960 -0.001 0.000 0.174 178 G HA3 0.212 4.171 3.960 -0.001 0.000 0.174 178 G C -1.567 173.381 174.900 0.079 0.000 1.140 178 G CA -0.277 44.810 45.100 -0.021 0.000 0.897 178 G HN -0.098 nan 8.290 nan 0.000 0.685 179 D N 0.154 120.670 120.400 0.193 0.000 2.425 179 D HA 0.315 4.954 4.640 -0.001 0.000 0.240 179 D C 1.191 177.636 176.300 0.242 0.000 1.080 179 D CA -0.701 53.404 54.000 0.174 0.000 0.836 179 D CB 1.659 42.543 40.800 0.140 0.000 1.125 179 D HN 0.233 nan 8.370 nan 0.000 0.525 180 I N 3.215 123.883 120.570 0.163 0.000 2.315 180 I HA -0.236 3.934 4.170 -0.001 0.000 0.251 180 I C 1.471 177.628 176.117 0.066 0.000 1.125 180 I CA 1.318 62.701 61.300 0.139 0.000 1.392 180 I CB 0.317 38.367 38.000 0.083 0.000 1.065 180 I HN 0.481 nan 8.210 nan 0.000 0.424 181 E N 0.274 120.506 120.200 0.053 0.000 2.338 181 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 181 E C 1.253 177.846 176.600 -0.013 0.000 1.007 181 E CA 0.863 57.273 56.400 0.017 0.000 0.849 181 E CB -0.009 29.706 29.700 0.025 0.000 0.774 181 E HN 0.651 nan 8.360 nan 0.000 0.506 182 E N 0.420 120.621 120.200 0.003 0.000 2.463 182 E HA 0.176 4.526 4.350 -0.001 0.000 0.193 182 E C -0.002 176.358 176.600 -0.399 0.000 1.041 182 E CA -0.411 55.952 56.400 -0.061 0.000 0.879 182 E CB 0.674 30.432 29.700 0.096 0.000 0.997 182 E HN 0.073 nan 8.360 nan 0.000 0.478 183 A N 3.580 126.074 122.820 -0.544 0.000 2.511 183 A HA 0.157 4.476 4.320 -0.001 0.000 0.242 183 A C -1.972 175.281 177.584 -0.552 0.000 1.069 183 A CA -0.942 50.489 52.037 -1.009 0.000 0.763 183 A CB -0.174 18.560 19.000 -0.442 0.000 1.001 183 A HN -0.025 nan 8.150 nan 0.000 0.498 184 P HA 0.334 nan 4.420 nan 0.000 0.277 184 P C -2.662 174.568 177.300 -0.117 0.000 1.240 184 P CA -1.321 61.651 63.100 -0.214 0.000 0.798 184 P CB 0.177 31.803 31.700 -0.124 0.000 0.979 185 P HA 0.237 nan 4.420 nan 0.000 0.272 185 P C -2.377 174.926 177.300 0.006 0.000 1.240 185 P CA -1.474 61.612 63.100 -0.024 0.000 0.791 185 P CB -1.122 30.567 31.700 -0.019 0.000 0.978 186 P HA 0.200 nan 4.420 nan 0.000 0.272 186 P C -2.212 175.114 177.300 0.042 0.000 1.223 186 P CA -1.191 61.944 63.100 0.058 0.000 0.784 186 P CB -1.073 30.671 31.700 0.074 0.000 0.923 187 P HA 0.089 nan 4.420 nan 0.000 0.274 187 P C -0.438 176.851 177.300 -0.018 0.000 1.237 187 P CA -0.171 62.941 63.100 0.021 0.000 0.793 187 P CB 0.510 32.231 31.700 0.035 0.000 0.977 188 V N 2.676 122.568 119.914 -0.036 0.000 2.572 188 V HA 0.037 4.157 4.120 -0.001 0.000 0.291 188 V C 1.032 177.054 176.094 -0.121 0.000 1.039 188 V CA -0.117 62.145 62.300 -0.063 0.000 1.055 188 V CB 0.046 31.839 31.823 -0.050 0.000 0.969 188 V HN 0.345 nan 8.190 nan 0.000 0.482 189 L N 7.108 128.228 121.223 -0.172 0.000 2.439 189 L HA 0.411 4.750 4.340 -0.001 0.000 0.261 189 L C -1.686 174.987 176.870 -0.329 0.000 1.153 189 L CA -1.520 53.121 54.840 -0.332 0.000 0.808 189 L CB 0.525 42.328 42.059 -0.427 0.000 1.126 189 L HN 0.506 nan 8.230 nan 0.000 0.460 190 P HA 0.135 nan 4.420 nan 0.000 0.276 190 P C -0.558 176.452 177.300 -0.483 0.000 1.244 190 P CA -0.459 62.373 63.100 -0.446 0.000 0.801 190 P CB 0.888 32.273 31.700 -0.525 0.000 1.006 191 D N 0.454 120.716 120.400 -0.230 0.000 2.182 191 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 191 D C 1.815 178.052 176.300 -0.105 0.000 0.986 191 D CA 1.241 55.177 54.000 -0.107 0.000 0.847 191 D CB -0.553 40.242 40.800 -0.010 0.000 0.942 191 D HN 0.630 nan 8.370 nan 0.000 0.467 192 W N 0.680 121.902 121.300 -0.130 0.000 2.392 192 W HA -0.174 4.485 4.660 -0.001 0.000 0.279 192 W C 1.415 177.783 176.519 -0.253 0.000 1.225 192 W CA 0.202 57.456 57.345 -0.152 0.000 1.233 192 W CB -1.369 28.009 29.460 -0.137 0.000 1.122 192 W HN -0.021 nan 8.180 nan 0.000 0.561 193 C N 0.537 119.360 119.300 -0.795 0.000 2.403 193 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 193 C C 1.599 176.032 174.990 -0.930 0.000 1.248 193 C CA 0.801 59.162 59.018 -1.094 0.000 1.762 193 C CB -1.758 24.889 27.740 -1.821 0.000 2.014 193 C HN 0.203 nan 8.230 nan 0.000 0.486 194 F N 0.000 119.875 119.950 -0.124 0.000 2.286 194 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 194 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 194 F CB 0.000 38.942 39.000 -0.096 0.000 1.145 194 F HN 0.000 nan 8.300 nan 0.000 0.574