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 3im8_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTAFLFAGQG AQYLGMGRDF YDQYPIVKET IDRASQVLGY DLRYLIDTEE DATA SEQUENCE DKLNQTRYTQ PAILATSVAI YRLLQEKGYQ PDMVAGLSLG EYSALVASGA DATA SEQUENCE LDFEDAVALV AKRGAYMEEA APADSGKMVA VLNTPVEVIE EACQKASELG DATA SEQUENCE VVTPANYNTP AQIVIAGEVV AVDRAVELLQ EAGAKRLIPL KVSGPFHTSL DATA SEQUENCE LEPASQKLAE TLAQVSFSDF TCPLVGNTEA AVMQKEDIAQ LLTRQVKEPV DATA SEQUENCE RFYESIGVMQ EAGISNFIEI GPGKVLSGFV KKIDQTAHLA HVEDQASLVA DATA SEQUENCE LLEKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.543 176.600 -0.095 0.000 0.988 3 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 3 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 4 T N 1.033 115.537 114.554 -0.083 0.000 2.807 4 T HA 0.717 5.067 4.350 -0.001 0.000 0.279 4 T C -1.273 173.371 174.700 -0.093 0.000 0.993 4 T CA -0.496 61.563 62.100 -0.068 0.000 0.970 4 T CB 1.660 70.572 68.868 0.074 0.000 0.950 4 T HN 0.295 nan 8.240 nan 0.000 0.441 5 A N 3.016 125.770 122.820 -0.111 0.000 2.330 5 A HA 0.801 5.121 4.320 -0.001 0.000 0.327 5 A C -0.948 176.865 177.584 0.381 0.000 1.155 5 A CA -0.599 51.470 52.037 0.053 0.000 0.803 5 A CB 0.455 19.470 19.000 0.025 0.000 1.208 5 A HN 0.638 nan 8.150 nan 0.000 0.477 6 F N 1.717 121.731 119.950 0.108 0.000 2.404 6 F HA 0.462 4.988 4.527 -0.001 0.000 0.345 6 F C 0.111 175.963 175.800 0.087 0.000 1.110 6 F CA -1.100 56.912 58.000 0.021 0.000 1.130 6 F CB 1.133 40.088 39.000 -0.075 0.000 1.129 6 F HN 0.320 nan 8.300 nan 0.000 0.500 7 L N 4.768 126.104 121.223 0.188 0.000 2.298 7 L HA 0.417 4.756 4.340 -0.001 0.000 0.284 7 L C -0.914 176.023 176.870 0.112 0.000 1.013 7 L CA -0.572 54.438 54.840 0.283 0.000 0.824 7 L CB 1.058 43.325 42.059 0.347 0.000 1.221 7 L HN 0.320 nan 8.230 nan 0.000 0.418 8 F N 1.979 122.056 119.950 0.212 0.000 2.410 8 F HA 0.505 5.031 4.527 -0.001 0.000 0.349 8 F C 1.013 176.890 175.800 0.130 0.000 1.117 8 F CA -0.516 57.578 58.000 0.158 0.000 1.104 8 F CB 1.363 40.453 39.000 0.150 0.000 1.122 8 F HN 0.524 nan 8.300 nan 0.000 0.483 9 A N 2.447 125.406 122.820 0.231 0.000 2.613 9 A HA 0.397 4.717 4.320 -0.001 0.000 0.230 9 A C 0.712 178.399 177.584 0.172 0.000 1.051 9 A CA 0.617 52.744 52.037 0.150 0.000 0.754 9 A CB -0.434 18.634 19.000 0.114 0.000 0.979 9 A HN 0.956 nan 8.150 nan 0.000 0.510 10 G N -0.126 108.746 108.800 0.121 0.000 2.601 10 G HA2 0.503 4.463 3.960 -0.001 0.000 0.317 10 G HA3 0.503 4.463 3.960 -0.001 0.000 0.317 10 G C -0.138 174.833 174.900 0.117 0.000 1.246 10 G CA -0.545 44.635 45.100 0.135 0.000 1.012 10 G HN 0.995 nan 8.290 nan 0.000 0.494 11 Q N -0.956 118.926 119.800 0.136 0.000 2.349 11 Q HA 0.366 4.706 4.340 -0.001 0.000 0.287 11 Q C 1.292 177.359 176.000 0.113 0.000 1.044 11 Q CA 1.538 57.419 55.803 0.129 0.000 0.918 11 Q CB 0.348 29.189 28.738 0.172 0.000 1.242 11 Q HN 1.310 nan 8.270 nan 0.000 0.405 12 G N 1.952 110.805 108.800 0.089 0.000 2.259 12 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 12 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 12 G C 0.586 175.521 174.900 0.058 0.000 1.001 12 G CA 0.286 45.427 45.100 0.067 0.000 0.627 12 G HN 0.878 nan 8.290 nan 0.000 0.501 13 A N 0.773 123.631 122.820 0.063 0.000 2.238 13 A HA 0.464 4.784 4.320 -0.001 0.000 0.210 13 A C 1.519 179.174 177.584 0.119 0.000 1.179 13 A CA 1.467 53.549 52.037 0.075 0.000 0.827 13 A CB -0.228 18.804 19.000 0.054 0.000 0.856 13 A HN 1.000 nan 8.150 nan 0.000 0.488 14 Q N 0.490 120.331 119.800 0.068 0.000 2.479 14 Q HA 0.221 4.560 4.340 -0.001 0.000 0.267 14 Q C -0.721 175.322 176.000 0.072 0.000 1.071 14 Q CA 0.422 56.222 55.803 -0.005 0.000 0.935 14 Q CB -0.098 28.633 28.738 -0.012 0.000 1.295 14 Q HN 0.719 nan 8.270 nan 0.000 0.476 15 Y N -1.934 118.366 120.300 -0.000 0.000 2.624 15 Y HA 0.540 5.089 4.550 -0.001 0.000 0.334 15 Y C -1.379 174.505 175.900 -0.026 0.000 1.155 15 Y CA -1.720 56.370 58.100 -0.017 0.000 1.046 15 Y CB 0.585 39.032 38.460 -0.023 0.000 1.316 15 Y HN 0.490 nan 8.280 nan 0.000 0.457 16 L N 3.060 124.355 121.223 0.120 0.000 2.499 16 L HA 0.488 4.828 4.340 -0.001 0.000 0.273 16 L C 1.184 178.077 176.870 0.039 0.000 1.195 16 L CA 2.002 56.851 54.840 0.015 0.000 0.882 16 L CB 0.388 42.451 42.059 0.007 0.000 1.133 16 L HN 1.269 nan 8.230 nan 0.000 0.483 17 G N 3.448 112.208 108.800 -0.066 0.000 2.179 17 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 17 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 17 G C 0.373 175.215 174.900 -0.096 0.000 0.977 17 G CA 0.289 45.358 45.100 -0.053 0.000 0.641 17 G HN 0.881 nan 8.290 nan 0.000 0.533 18 M N -0.886 118.517 119.600 -0.329 0.000 2.248 18 M HA 0.447 4.926 4.480 -0.001 0.000 0.343 18 M C 1.522 177.717 176.300 -0.174 0.000 1.243 18 M CA 1.311 56.312 55.300 -0.498 0.000 1.025 18 M CB 0.608 32.608 32.600 -1.001 0.000 1.759 18 M HN 1.659 nan 8.290 nan 0.000 0.452 19 G N 2.533 111.283 108.800 -0.084 0.000 2.184 19 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.264 19 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.264 19 G C 0.810 175.760 174.900 0.083 0.000 0.975 19 G CA 0.729 45.856 45.100 0.045 0.000 0.642 19 G HN 0.896 nan 8.290 nan 0.000 0.536 20 R N 1.489 121.993 120.500 0.007 0.000 2.075 20 R HA -0.023 4.317 4.340 -0.001 0.000 0.232 20 R C 2.459 178.827 176.300 0.114 0.000 1.126 20 R CA 2.399 58.527 56.100 0.047 0.000 0.963 20 R CB -0.539 29.750 30.300 -0.017 0.000 0.858 20 R HN 0.550 nan 8.270 nan 0.000 0.435 21 D N -0.006 120.399 120.400 0.007 0.000 2.106 21 D HA -0.238 4.401 4.640 -0.001 0.000 0.191 21 D C 1.687 178.104 176.300 0.195 0.000 0.997 21 D CA 1.498 55.506 54.000 0.013 0.000 0.834 21 D CB -0.843 39.880 40.800 -0.128 0.000 0.956 21 D HN 0.240 nan 8.370 nan 0.000 0.448 22 F N 0.005 120.090 119.950 0.225 0.000 2.134 22 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 22 F C 2.572 178.556 175.800 0.306 0.000 1.097 22 F CA 0.227 58.420 58.000 0.322 0.000 1.264 22 F CB -1.499 37.628 39.000 0.212 0.000 1.001 22 F HN 0.030 nan 8.300 nan 0.000 0.479 23 Y N 1.167 121.652 120.300 0.309 0.000 2.128 23 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 23 Y C 2.196 178.180 175.900 0.139 0.000 1.154 23 Y CA 1.964 60.181 58.100 0.196 0.000 1.149 23 Y CB -0.362 38.179 38.460 0.136 0.000 0.976 23 Y HN -0.041 nan 8.280 nan 0.000 0.505 24 D N -0.366 120.220 120.400 0.309 0.000 2.183 24 D HA -0.177 4.463 4.640 -0.001 0.000 0.203 24 D C 1.931 178.242 176.300 0.018 0.000 0.969 24 D CA 1.428 55.520 54.000 0.154 0.000 0.842 24 D CB -0.176 40.722 40.800 0.163 0.000 0.957 24 D HN 0.558 nan 8.370 nan 0.000 0.484 25 Q N -1.002 118.805 119.800 0.012 0.000 2.250 25 Q HA -0.054 4.285 4.340 -0.001 0.000 0.200 25 Q C -0.304 175.447 176.000 -0.414 0.000 0.941 25 Q CA 0.467 56.135 55.803 -0.226 0.000 0.872 25 Q CB 0.363 28.906 28.738 -0.326 0.000 0.965 25 Q HN 0.153 nan 8.270 nan 0.000 0.480 26 Y N -0.161 120.158 120.300 0.033 0.000 2.388 26 Y HA 0.327 4.877 4.550 -0.001 0.000 0.328 26 Y C -1.958 173.903 175.900 -0.065 0.000 0.963 26 Y CA -2.723 55.368 58.100 -0.015 0.000 1.240 26 Y CB 1.665 40.111 38.460 -0.022 0.000 1.118 26 Y HN 0.117 nan 8.280 nan 0.000 0.484 27 P HA -0.220 nan 4.420 nan 0.000 0.217 27 P C 1.749 179.035 177.300 -0.023 0.000 1.148 27 P CA 1.194 64.275 63.100 -0.031 0.000 0.828 27 P CB 0.372 32.058 31.700 -0.023 0.000 0.783 28 I N -0.906 119.670 120.570 0.011 0.000 2.361 28 I HA -0.182 3.987 4.170 -0.001 0.000 0.251 28 I C 1.871 177.970 176.117 -0.030 0.000 1.133 28 I CA 1.465 62.750 61.300 -0.025 0.000 1.413 28 I CB -0.602 37.366 38.000 -0.053 0.000 1.073 28 I HN -0.222 nan 8.210 nan 0.000 0.424 29 V N 0.812 120.731 119.914 0.008 0.000 2.283 29 V HA -0.270 3.849 4.120 -0.001 0.000 0.243 29 V C 2.510 178.616 176.094 0.020 0.000 1.039 29 V CA 2.126 64.458 62.300 0.053 0.000 1.016 29 V CB -0.904 31.018 31.823 0.165 0.000 0.650 29 V HN 0.468 nan 8.190 nan 0.000 0.449 30 K N 0.699 120.983 120.400 -0.193 0.000 2.032 30 K HA -0.297 4.023 4.320 -0.001 0.000 0.209 30 K C 2.137 178.658 176.600 -0.132 0.000 1.048 30 K CA 2.312 58.285 56.287 -0.524 0.000 0.927 30 K CB -0.270 31.783 32.500 -0.745 0.000 0.712 30 K HN 0.437 nan 8.250 nan 0.000 0.441 31 E N 0.210 120.367 120.200 -0.071 0.000 2.049 31 E HA -0.180 4.170 4.350 -0.001 0.000 0.198 31 E C 1.727 178.367 176.600 0.067 0.000 1.007 31 E CA 2.552 58.954 56.400 0.004 0.000 0.809 31 E CB -0.566 29.131 29.700 -0.007 0.000 0.749 31 E HN 0.401 nan 8.360 nan 0.000 0.450 32 T N 1.083 115.662 114.554 0.040 0.000 2.684 32 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 32 T C 1.729 176.578 174.700 0.248 0.000 1.036 32 T CA 1.508 63.635 62.100 0.046 0.000 1.148 32 T CB -0.186 68.601 68.868 -0.136 0.000 0.863 32 T HN 0.130 nan 8.240 nan 0.000 0.436 33 I N 1.860 122.585 120.570 0.259 0.000 2.252 33 I HA -0.094 4.076 4.170 -0.001 0.000 0.245 33 I C 2.057 178.337 176.117 0.273 0.000 1.102 33 I CA 1.326 62.816 61.300 0.317 0.000 1.385 33 I CB -1.242 37.010 38.000 0.419 0.000 1.064 33 I HN 0.189 nan 8.210 nan 0.000 0.414 34 D N 0.546 121.104 120.400 0.263 0.000 2.144 34 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 34 D C 2.275 178.656 176.300 0.134 0.000 0.984 34 D CA 0.870 54.983 54.000 0.187 0.000 0.834 34 D CB -0.257 40.637 40.800 0.157 0.000 0.955 34 D HN 0.070 nan 8.370 nan 0.000 0.465 35 R N 0.774 121.374 120.500 0.168 0.000 2.105 35 R HA -0.039 4.301 4.340 -0.001 0.000 0.239 35 R C 2.046 178.406 176.300 0.099 0.000 1.135 35 R CA 1.449 57.648 56.100 0.166 0.000 0.967 35 R CB -0.627 29.850 30.300 0.294 0.000 0.861 35 R HN 0.171 nan 8.270 nan 0.000 0.442 36 A N -1.043 121.862 122.820 0.141 0.000 1.929 36 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 36 A C 2.155 179.687 177.584 -0.087 0.000 1.176 36 A CA 1.599 53.624 52.037 -0.021 0.000 0.628 36 A CB -0.442 18.607 19.000 0.081 0.000 0.816 36 A HN 0.317 nan 8.150 nan 0.000 0.444 37 S N -0.568 115.116 115.700 -0.026 0.000 2.356 37 S HA -0.237 4.232 4.470 -0.001 0.000 0.223 37 S C 2.122 176.648 174.600 -0.123 0.000 1.032 37 S CA 1.603 59.747 58.200 -0.093 0.000 1.005 37 S CB -0.343 62.865 63.200 0.014 0.000 0.867 37 S HN 0.711 nan 8.310 nan 0.000 0.449 38 Q N 0.533 120.301 119.800 -0.052 0.000 2.045 38 Q HA -0.154 4.185 4.340 -0.001 0.000 0.206 38 Q C 2.119 178.062 176.000 -0.095 0.000 0.991 38 Q CA 1.864 57.635 55.803 -0.054 0.000 0.851 38 Q CB -0.268 28.460 28.738 -0.017 0.000 0.911 38 Q HN 0.364 nan 8.270 nan 0.000 0.418 39 V N 0.648 120.491 119.914 -0.120 0.000 2.343 39 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 39 V C 2.186 178.176 176.094 -0.173 0.000 1.051 39 V CA 1.675 63.890 62.300 -0.143 0.000 1.036 39 V CB -0.462 31.251 31.823 -0.183 0.000 0.654 39 V HN 0.398 nan 8.190 nan 0.000 0.451 40 L N 0.065 121.127 121.223 -0.267 0.000 2.217 40 L HA 0.148 4.487 4.340 -0.001 0.000 0.211 40 L C 1.862 178.541 176.870 -0.318 0.000 1.107 40 L CA 1.139 55.737 54.840 -0.402 0.000 0.783 40 L CB -0.691 40.845 42.059 -0.871 0.000 0.919 40 L HN 0.560 nan 8.230 nan 0.000 0.442 41 G N -0.575 108.090 108.800 -0.225 0.000 2.136 41 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.242 41 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.242 41 G C -0.110 174.818 174.900 0.046 0.000 0.989 41 G CA 0.272 45.337 45.100 -0.059 0.000 0.682 41 G HN 0.471 nan 8.290 nan 0.000 0.522 42 Y N -2.541 117.774 120.300 0.026 0.000 2.624 42 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 42 Y C -0.889 175.030 175.900 0.032 0.000 1.155 42 Y CA -2.225 55.889 58.100 0.022 0.000 1.046 42 Y CB 0.628 39.099 38.460 0.018 0.000 1.316 42 Y HN 0.014 nan 8.280 nan 0.000 0.457 43 D N 2.389 122.985 120.400 0.327 0.000 2.383 43 D HA 0.048 4.688 4.640 -0.001 0.000 0.245 43 D C 0.580 177.078 176.300 0.329 0.000 1.263 43 D CA 0.113 54.251 54.000 0.230 0.000 0.936 43 D CB 1.080 41.981 40.800 0.167 0.000 1.053 43 D HN 0.758 nan 8.370 nan 0.000 0.507 44 L N 4.890 126.254 121.223 0.234 0.000 2.141 44 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 44 L C 2.151 179.087 176.870 0.110 0.000 1.094 44 L CA 1.437 56.417 54.840 0.234 0.000 0.763 44 L CB -0.355 41.792 42.059 0.148 0.000 0.908 44 L HN 0.281 nan 8.230 nan 0.000 0.437 45 R N -1.460 119.074 120.500 0.057 0.000 2.066 45 R HA -0.250 4.089 4.340 -0.001 0.000 0.232 45 R C 2.276 178.548 176.300 -0.047 0.000 1.131 45 R CA 2.012 58.058 56.100 -0.090 0.000 0.955 45 R CB -1.138 29.008 30.300 -0.256 0.000 0.851 45 R HN 0.481 nan 8.270 nan 0.000 0.432 46 Y N 0.615 120.873 120.300 -0.071 0.000 2.165 46 Y HA -0.197 4.353 4.550 -0.001 0.000 0.286 46 Y C 1.955 177.816 175.900 -0.066 0.000 1.155 46 Y CA 2.002 60.066 58.100 -0.061 0.000 1.164 46 Y CB -0.446 37.993 38.460 -0.034 0.000 0.978 46 Y HN 0.194 nan 8.280 nan 0.000 0.513 47 L N -0.315 120.868 121.223 -0.067 0.000 1.989 47 L HA -0.260 4.080 4.340 -0.001 0.000 0.211 47 L C 2.296 179.044 176.870 -0.204 0.000 1.071 47 L CA 2.068 56.794 54.840 -0.190 0.000 0.749 47 L CB -0.499 41.491 42.059 -0.115 0.000 0.890 47 L HN 0.309 nan 8.230 nan 0.000 0.431 48 I N -0.060 120.435 120.570 -0.125 0.000 2.286 48 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 48 I C 1.762 177.781 176.117 -0.165 0.000 1.115 48 I CA 1.324 62.549 61.300 -0.124 0.000 1.392 48 I CB -0.394 37.550 38.000 -0.093 0.000 1.065 48 I HN 0.337 nan 8.210 nan 0.000 0.418 49 D N -0.414 119.865 120.400 -0.203 0.000 2.289 49 D HA -0.033 4.607 4.640 -0.001 0.000 0.207 49 D C 1.702 177.856 176.300 -0.244 0.000 0.966 49 D CA 1.175 55.059 54.000 -0.194 0.000 0.868 49 D CB 0.240 40.938 40.800 -0.170 0.000 0.943 49 D HN 0.327 nan 8.370 nan 0.000 0.514 50 T N -1.048 113.269 114.554 -0.395 0.000 3.029 50 T HA 0.113 4.463 4.350 -0.001 0.000 0.256 50 T C 0.422 174.907 174.700 -0.358 0.000 0.914 50 T CA -0.321 61.517 62.100 -0.437 0.000 0.880 50 T CB 1.117 69.514 68.868 -0.786 0.000 1.246 50 T HN -0.070 nan 8.240 nan 0.000 0.523 51 E N 1.972 121.957 120.200 -0.359 0.000 2.079 51 E HA 0.262 4.612 4.350 -0.001 0.000 0.252 51 E C 0.690 177.193 176.600 -0.162 0.000 0.992 51 E CA -0.136 56.117 56.400 -0.245 0.000 0.829 51 E CB 1.192 30.729 29.700 -0.272 0.000 1.158 51 E HN 0.372 nan 8.360 nan 0.000 0.435 52 E N 2.434 122.566 120.200 -0.114 0.000 2.107 52 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 52 E C 0.780 177.353 176.600 -0.045 0.000 0.982 52 E CA 1.077 57.436 56.400 -0.070 0.000 0.809 52 E CB 0.366 30.037 29.700 -0.048 0.000 0.756 52 E HN 0.381 nan 8.360 nan 0.000 0.459 53 D N 0.435 120.808 120.400 -0.045 0.000 2.117 53 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 53 D C 1.721 178.021 176.300 0.000 0.000 0.982 53 D CA 0.902 54.891 54.000 -0.018 0.000 0.828 53 D CB -0.011 40.778 40.800 -0.017 0.000 0.967 53 D HN 0.147 nan 8.370 nan 0.000 0.464 54 K N 0.233 120.607 120.400 -0.043 0.000 2.097 54 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 54 K C 2.076 178.711 176.600 0.059 0.000 1.050 54 K CA 0.293 56.566 56.287 -0.025 0.000 0.938 54 K CB -0.220 32.079 32.500 -0.335 0.000 0.718 54 K HN 0.053 nan 8.250 nan 0.000 0.442 55 L N 2.070 123.283 121.223 -0.017 0.000 2.079 55 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 55 L C 1.188 178.092 176.870 0.057 0.000 1.081 55 L CA 1.798 56.647 54.840 0.015 0.000 0.752 55 L CB -0.416 41.623 42.059 -0.033 0.000 0.896 55 L HN 0.135 nan 8.230 nan 0.000 0.433 56 N N -0.385 118.343 118.700 0.048 0.000 2.398 56 N HA 0.016 4.756 4.740 -0.001 0.000 0.188 56 N C -0.112 175.438 175.510 0.067 0.000 1.122 56 N CA 0.226 53.307 53.050 0.051 0.000 0.866 56 N CB 0.008 38.514 38.487 0.031 0.000 0.970 56 N HN 0.580 nan 8.380 nan 0.000 0.462 57 Q N 0.176 120.038 119.800 0.102 0.000 2.314 57 Q HA 0.184 4.523 4.340 -0.001 0.000 0.257 57 Q C 0.867 176.896 176.000 0.048 0.000 0.975 57 Q CA -0.155 55.705 55.803 0.094 0.000 0.933 57 Q CB 0.936 29.765 28.738 0.151 0.000 1.195 57 Q HN 0.114 nan 8.270 nan 0.000 0.426 58 T N 2.425 116.996 114.554 0.030 0.000 2.653 58 T HA -0.330 4.020 4.350 -0.001 0.000 0.267 58 T C 1.622 176.272 174.700 -0.083 0.000 1.037 58 T CA 2.294 64.406 62.100 0.021 0.000 1.159 58 T CB -0.231 68.695 68.868 0.098 0.000 0.859 58 T HN 0.707 nan 8.240 nan 0.000 0.449 59 R N 0.291 120.660 120.500 -0.219 0.000 2.193 59 R HA -0.072 4.267 4.340 -0.001 0.000 0.229 59 R C 1.731 177.793 176.300 -0.397 0.000 1.110 59 R CA 1.567 57.445 56.100 -0.371 0.000 0.988 59 R CB -0.571 29.419 30.300 -0.517 0.000 0.871 59 R HN 0.435 nan 8.270 nan 0.000 0.458 60 Y N 0.596 120.896 120.300 -0.001 0.000 2.479 60 Y HA 0.239 4.789 4.550 -0.001 0.000 0.283 60 Y C 2.385 178.301 175.900 0.028 0.000 1.109 60 Y CA 0.705 58.820 58.100 0.026 0.000 1.239 60 Y CB -0.336 38.107 38.460 -0.028 0.000 1.108 60 Y HN -0.019 nan 8.280 nan 0.000 0.548 61 T N 0.423 115.059 114.554 0.137 0.000 2.699 61 T HA -0.241 4.109 4.350 -0.001 0.000 0.268 61 T C 1.751 176.492 174.700 0.068 0.000 1.036 61 T CA 1.872 64.028 62.100 0.093 0.000 1.147 61 T CB -0.284 68.630 68.868 0.077 0.000 0.862 61 T HN 0.406 nan 8.240 nan 0.000 0.446 62 Q N 0.321 120.137 119.800 0.027 0.000 2.020 62 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 62 Q C -0.365 175.640 176.000 0.008 0.000 0.982 62 Q CA 1.410 57.208 55.803 -0.009 0.000 0.838 62 Q CB -1.051 27.631 28.738 -0.093 0.000 0.899 62 Q HN 0.475 nan 8.270 nan 0.000 0.423 63 P HA -0.072 nan 4.420 nan 0.000 0.221 63 P C 0.808 178.165 177.300 0.095 0.000 1.150 63 P CA 1.503 64.626 63.100 0.038 0.000 0.800 63 P CB 0.055 31.776 31.700 0.035 0.000 0.787 64 A N 0.476 123.366 122.820 0.117 0.000 1.858 64 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 64 A C 2.346 179.987 177.584 0.095 0.000 1.190 64 A CA 1.424 53.526 52.037 0.109 0.000 0.617 64 A CB -1.552 17.502 19.000 0.090 0.000 0.827 64 A HN 0.097 nan 8.150 nan 0.000 0.443 65 I N -0.719 119.902 120.570 0.085 0.000 2.202 65 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 65 I C 2.507 178.711 176.117 0.145 0.000 1.091 65 I CA 1.378 62.735 61.300 0.096 0.000 1.368 65 I CB -0.251 37.804 38.000 0.092 0.000 1.058 65 I HN 0.456 nan 8.210 nan 0.000 0.410 66 L N 0.867 122.175 121.223 0.142 0.000 2.042 66 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 66 L C 2.625 179.661 176.870 0.277 0.000 1.076 66 L CA 2.017 56.970 54.840 0.188 0.000 0.749 66 L CB -0.382 41.760 42.059 0.138 0.000 0.893 66 L HN 0.213 nan 8.230 nan 0.000 0.432 67 A N -1.230 121.757 122.820 0.278 0.000 1.902 67 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 67 A C 2.259 180.006 177.584 0.272 0.000 1.181 67 A CA 2.223 54.487 52.037 0.380 0.000 0.623 67 A CB -1.144 18.041 19.000 0.308 0.000 0.818 67 A HN 0.524 nan 8.150 nan 0.000 0.443 68 T N 0.057 114.734 114.554 0.205 0.000 2.708 68 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 68 T C 2.309 177.133 174.700 0.205 0.000 1.037 68 T CA 1.718 63.925 62.100 0.178 0.000 1.146 68 T CB -0.348 68.586 68.868 0.110 0.000 0.865 68 T HN 0.490 nan 8.240 nan 0.000 0.435 69 S N 1.035 116.875 115.700 0.233 0.000 2.353 69 S HA -0.109 4.360 4.470 -0.001 0.000 0.222 69 S C 2.366 177.193 174.600 0.378 0.000 1.035 69 S CA 1.073 59.461 58.200 0.313 0.000 1.025 69 S CB -0.685 62.758 63.200 0.405 0.000 0.902 69 S HN 0.272 nan 8.310 nan 0.000 0.440 70 V N 2.272 122.381 119.914 0.325 0.000 2.324 70 V HA -0.279 3.841 4.120 -0.001 0.000 0.250 70 V C 2.663 178.866 176.094 0.181 0.000 1.060 70 V CA 1.822 64.284 62.300 0.270 0.000 1.042 70 V CB -1.346 30.529 31.823 0.087 0.000 0.650 70 V HN 0.561 nan 8.190 nan 0.000 0.450 71 A N -0.142 122.733 122.820 0.092 0.000 1.908 71 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 71 A C 2.183 179.774 177.584 0.012 0.000 1.181 71 A CA 2.107 54.166 52.037 0.036 0.000 0.627 71 A CB -0.559 18.501 19.000 0.100 0.000 0.818 71 A HN 0.528 nan 8.150 nan 0.000 0.445 72 I N -1.712 118.902 120.570 0.074 0.000 2.226 72 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 72 I C 2.519 178.601 176.117 -0.059 0.000 1.100 72 I CA 1.829 63.100 61.300 -0.048 0.000 1.374 72 I CB -0.485 37.551 38.000 0.060 0.000 1.057 72 I HN 0.613 nan 8.210 nan 0.000 0.413 73 Y N 2.110 122.421 120.300 0.018 0.000 2.145 73 Y HA -0.235 4.315 4.550 -0.001 0.000 0.286 73 Y C 2.629 178.584 175.900 0.092 0.000 1.145 73 Y CA 1.443 59.616 58.100 0.121 0.000 1.148 73 Y CB -0.422 38.305 38.460 0.444 0.000 0.981 73 Y HN -0.073 nan 8.280 nan 0.000 0.507 74 R N -0.218 120.111 120.500 -0.286 0.000 2.096 74 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 74 R C 2.166 178.280 176.300 -0.310 0.000 1.127 74 R CA 1.446 57.303 56.100 -0.404 0.000 0.968 74 R CB -0.611 29.559 30.300 -0.216 0.000 0.861 74 R HN 0.412 nan 8.270 nan 0.000 0.440 75 L N 1.167 122.211 121.223 -0.299 0.000 1.994 75 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 75 L C 1.906 178.574 176.870 -0.338 0.000 1.071 75 L CA 1.697 56.298 54.840 -0.398 0.000 0.745 75 L CB -0.577 41.090 42.059 -0.652 0.000 0.892 75 L HN 0.156 nan 8.230 nan 0.000 0.431 76 L N -0.840 120.207 121.223 -0.294 0.000 2.043 76 L HA -0.306 4.033 4.340 -0.001 0.000 0.212 76 L C 2.694 179.574 176.870 0.017 0.000 1.075 76 L CA 1.777 56.525 54.840 -0.153 0.000 0.752 76 L CB -0.745 41.209 42.059 -0.175 0.000 0.891 76 L HN 0.477 nan 8.230 nan 0.000 0.432 77 Q N -0.334 119.405 119.800 -0.103 0.000 2.061 77 Q HA -0.290 4.049 4.340 -0.001 0.000 0.204 77 Q C 2.140 178.099 176.000 -0.068 0.000 0.984 77 Q CA 1.964 57.706 55.803 -0.101 0.000 0.846 77 Q CB -0.173 28.399 28.738 -0.276 0.000 0.902 77 Q HN 0.518 nan 8.270 nan 0.000 0.421 78 E N 0.780 120.917 120.200 -0.106 0.000 2.110 78 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 78 E C 1.181 177.759 176.600 -0.038 0.000 0.988 78 E CA 0.849 57.204 56.400 -0.076 0.000 0.804 78 E CB 0.228 29.868 29.700 -0.100 0.000 0.745 78 E HN 0.081 nan 8.360 nan 0.000 0.458 79 K N -0.586 119.802 120.400 -0.020 0.000 2.487 79 K HA 0.043 4.362 4.320 -0.001 0.000 0.192 79 K C 0.964 177.609 176.600 0.075 0.000 1.027 79 K CA 0.759 57.076 56.287 0.050 0.000 1.054 79 K CB 0.693 33.238 32.500 0.074 0.000 0.824 79 K HN 0.350 nan 8.250 nan 0.000 0.510 80 G N 1.190 110.012 108.800 0.037 0.000 2.131 80 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.223 80 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.223 80 G C -0.545 174.277 174.900 -0.130 0.000 0.990 80 G CA -0.322 44.741 45.100 -0.061 0.000 0.671 80 G HN 0.243 nan 8.290 nan 0.000 0.521 81 Y N 0.229 120.552 120.300 0.038 0.000 2.341 81 Y HA 0.671 5.221 4.550 -0.001 0.000 0.340 81 Y C 0.458 176.427 175.900 0.115 0.000 0.997 81 Y CA -0.969 57.210 58.100 0.132 0.000 1.149 81 Y CB 1.762 40.399 38.460 0.296 0.000 1.171 81 Y HN 0.186 nan 8.280 nan 0.000 0.494 82 Q N 6.307 126.166 119.800 0.099 0.000 2.331 82 Q HA 0.510 4.849 4.340 -0.001 0.000 0.267 82 Q C -2.974 172.869 176.000 -0.263 0.000 1.006 82 Q CA -2.623 53.150 55.803 -0.050 0.000 0.818 82 Q CB 1.828 30.547 28.738 -0.031 0.000 1.276 82 Q HN 0.315 nan 8.270 nan 0.000 0.450 83 P HA 0.238 nan 4.420 nan 0.000 0.277 83 P C -0.686 176.468 177.300 -0.243 0.000 1.240 83 P CA -0.146 62.573 63.100 -0.635 0.000 0.798 83 P CB 1.218 32.374 31.700 -0.906 0.000 0.979 84 D N 0.619 120.918 120.400 -0.169 0.000 2.301 84 D HA 0.140 4.779 4.640 -0.001 0.000 0.206 84 D C 0.710 176.967 176.300 -0.072 0.000 0.979 84 D CA 1.241 55.184 54.000 -0.095 0.000 0.874 84 D CB 0.432 41.183 40.800 -0.081 0.000 0.968 84 D HN 0.378 nan 8.370 nan 0.000 0.510 85 M N 0.312 119.872 119.600 -0.067 0.000 2.520 85 M HA 0.305 4.785 4.480 -0.001 0.000 0.283 85 M C -0.985 175.340 176.300 0.040 0.000 1.237 85 M CA -0.960 54.326 55.300 -0.024 0.000 0.885 85 M CB 3.520 36.107 32.600 -0.023 0.000 1.727 85 M HN -0.281 nan 8.290 nan 0.000 0.468 86 V N -1.142 118.822 119.914 0.083 0.000 3.102 86 V HA 1.124 5.244 4.120 -0.001 0.000 0.312 86 V C -1.081 175.130 176.094 0.195 0.000 1.135 86 V CA -0.543 61.883 62.300 0.211 0.000 1.022 86 V CB 1.768 33.742 31.823 0.251 0.000 1.056 86 V HN 1.159 nan 8.190 nan 0.000 0.436 87 A N 0.339 123.344 122.820 0.308 0.000 2.601 87 A HA 1.023 5.343 4.320 -0.001 0.000 0.291 87 A C -0.335 177.489 177.584 0.400 0.000 1.075 87 A CA -0.179 52.016 52.037 0.263 0.000 0.671 87 A CB 1.281 20.412 19.000 0.218 0.000 1.277 87 A HN 2.479 nan 8.150 nan 0.000 0.417 88 G N -0.757 108.241 108.800 0.331 0.000 2.720 88 G HA2 0.639 4.598 3.960 -0.001 0.000 0.295 88 G HA3 0.639 4.598 3.960 -0.001 0.000 0.295 88 G C -1.742 173.334 174.900 0.293 0.000 1.437 88 G CA -0.602 44.718 45.100 0.366 0.000 0.886 88 G HN 1.536 nan 8.290 nan 0.000 0.509 89 L N 2.316 123.694 121.223 0.258 0.000 2.342 89 L HA 0.510 4.850 4.340 -0.001 0.000 0.285 89 L C 1.318 178.301 176.870 0.189 0.000 1.095 89 L CA 1.666 56.619 54.840 0.188 0.000 0.843 89 L CB 0.260 42.377 42.059 0.096 0.000 1.201 89 L HN 1.146 nan 8.230 nan 0.000 0.445 90 S N 3.265 119.077 115.700 0.186 0.000 4.158 90 S HA -0.306 4.163 4.470 -0.001 0.000 0.539 90 S C 1.179 175.953 174.600 0.289 0.000 1.860 90 S CA 1.634 59.983 58.200 0.248 0.000 4.243 90 S CB -1.368 62.026 63.200 0.322 0.000 0.295 90 S HN 0.818 nan 8.310 nan 0.000 0.455 91 L N 2.566 123.933 121.223 0.240 0.000 2.079 91 L HA 0.039 4.379 4.340 -0.001 0.000 0.210 91 L C 2.433 179.460 176.870 0.261 0.000 1.081 91 L CA 3.007 57.970 54.840 0.205 0.000 0.752 91 L CB -2.039 40.080 42.059 0.100 0.000 0.896 91 L HN 0.789 nan 8.230 nan 0.000 0.433 92 G N -0.445 108.495 108.800 0.234 0.000 2.535 92 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 92 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 92 G C 1.423 176.440 174.900 0.195 0.000 1.122 92 G CA 0.744 45.991 45.100 0.245 0.000 0.769 92 G HN 0.626 nan 8.290 nan 0.000 0.549 93 E N -0.797 119.525 120.200 0.203 0.000 2.152 93 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 93 E C 1.773 178.368 176.600 -0.009 0.000 0.983 93 E CA 0.567 57.018 56.400 0.085 0.000 0.818 93 E CB -0.152 29.577 29.700 0.048 0.000 0.758 93 E HN 0.586 nan 8.360 nan 0.000 0.467 94 Y N 0.204 120.507 120.300 0.005 0.000 2.220 94 Y HA -0.064 4.486 4.550 -0.001 0.000 0.291 94 Y C 2.647 178.503 175.900 -0.074 0.000 1.129 94 Y CA 1.222 59.321 58.100 -0.001 0.000 1.161 94 Y CB -0.266 38.213 38.460 0.031 0.000 0.997 94 Y HN 0.025 nan 8.280 nan 0.000 0.522 95 S N 0.107 115.824 115.700 0.029 0.000 2.359 95 S HA -0.285 4.185 4.470 -0.001 0.000 0.224 95 S C 2.350 176.490 174.600 -0.767 0.000 1.035 95 S CA 1.239 59.284 58.200 -0.259 0.000 1.018 95 S CB -0.773 62.308 63.200 -0.197 0.000 0.876 95 S HN 0.522 nan 8.310 nan 0.000 0.448 96 A N 1.317 123.660 122.820 -0.796 0.000 1.933 96 A HA 0.006 4.326 4.320 -0.001 0.000 0.218 96 A C 2.141 179.566 177.584 -0.264 0.000 1.175 96 A CA 1.110 52.767 52.037 -0.633 0.000 0.628 96 A CB -0.726 18.155 19.000 -0.199 0.000 0.814 96 A HN 0.445 nan 8.150 nan 0.000 0.444 97 L N -0.615 120.520 121.223 -0.147 0.000 2.046 97 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 97 L C 2.548 179.389 176.870 -0.049 0.000 1.077 97 L CA 1.136 55.947 54.840 -0.048 0.000 0.747 97 L CB -0.497 41.523 42.059 -0.065 0.000 0.896 97 L HN 0.262 nan 8.230 nan 0.000 0.432 98 V N -0.088 119.786 119.914 -0.067 0.000 2.295 98 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 98 V C 2.704 178.739 176.094 -0.098 0.000 1.049 98 V CA 1.850 64.142 62.300 -0.014 0.000 1.024 98 V CB -0.873 31.004 31.823 0.089 0.000 0.648 98 V HN 0.492 nan 8.190 nan 0.000 0.447 99 A N 0.591 123.195 122.820 -0.359 0.000 2.019 99 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 99 A C 2.338 179.836 177.584 -0.143 0.000 1.164 99 A CA 1.990 53.694 52.037 -0.555 0.000 0.644 99 A CB -0.566 17.837 19.000 -0.995 0.000 0.805 99 A HN 0.698 nan 8.150 nan 0.000 0.449 100 S N -2.321 113.352 115.700 -0.046 0.000 2.593 100 S HA 0.392 4.861 4.470 -0.001 0.000 0.217 100 S C 1.434 176.106 174.600 0.120 0.000 0.966 100 S CA 1.000 59.267 58.200 0.111 0.000 0.914 100 S CB -0.152 63.218 63.200 0.283 0.000 0.776 100 S HN 1.838 nan 8.310 nan 0.000 0.523 101 G N 0.847 109.674 108.800 0.044 0.000 2.253 101 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.251 101 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.251 101 G C 1.087 175.952 174.900 -0.059 0.000 0.998 101 G CA 0.108 45.223 45.100 0.025 0.000 0.621 101 G HN 1.173 nan 8.290 nan 0.000 0.524 102 A N -0.844 121.864 122.820 -0.187 0.000 1.968 102 A HA 0.569 4.888 4.320 -0.001 0.000 0.217 102 A C 1.169 178.732 177.584 -0.035 0.000 1.169 102 A CA 1.815 53.647 52.037 -0.341 0.000 0.638 102 A CB 0.032 18.420 19.000 -1.020 0.000 0.812 102 A HN 1.394 nan 8.150 nan 0.000 0.446 103 L N 0.334 121.579 121.223 0.036 0.000 2.333 103 L HA 0.503 4.843 4.340 -0.001 0.000 0.280 103 L C -0.669 176.242 176.870 0.068 0.000 1.004 103 L CA -0.892 54.017 54.840 0.115 0.000 0.820 103 L CB 1.317 43.502 42.059 0.211 0.000 1.247 103 L HN 0.275 nan 8.230 nan 0.000 0.416 104 D N 2.593 123.007 120.400 0.023 0.000 2.443 104 D HA -0.044 4.595 4.640 -0.001 0.000 0.239 104 D C 0.949 177.316 176.300 0.113 0.000 1.136 104 D CA 0.297 54.331 54.000 0.057 0.000 0.879 104 D CB 0.545 41.346 40.800 0.001 0.000 1.195 104 D HN 0.481 nan 8.370 nan 0.000 0.443 105 F N 2.900 122.863 119.950 0.022 0.000 2.075 105 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 105 F C 1.807 177.619 175.800 0.020 0.000 1.113 105 F CA 1.645 59.667 58.000 0.036 0.000 1.218 105 F CB -0.304 38.730 39.000 0.057 0.000 0.984 105 F HN 0.580 nan 8.300 nan 0.000 0.472 106 E N -0.116 119.939 120.200 -0.241 0.000 2.118 106 E HA -0.231 4.119 4.350 -0.001 0.000 0.195 106 E C 1.886 178.338 176.600 -0.247 0.000 0.992 106 E CA 1.377 57.576 56.400 -0.334 0.000 0.804 106 E CB -0.259 29.362 29.700 -0.131 0.000 0.741 106 E HN 0.417 nan 8.360 nan 0.000 0.458 107 D N 0.353 120.662 120.400 -0.151 0.000 2.123 107 D HA -0.168 4.472 4.640 -0.001 0.000 0.196 107 D C 1.879 178.109 176.300 -0.116 0.000 0.992 107 D CA 1.391 55.313 54.000 -0.131 0.000 0.833 107 D CB -0.305 40.417 40.800 -0.130 0.000 0.954 107 D HN 0.188 nan 8.370 nan 0.000 0.455 108 A N 0.515 123.278 122.820 -0.094 0.000 1.877 108 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 108 A C 2.571 180.081 177.584 -0.124 0.000 1.186 108 A CA 1.523 53.550 52.037 -0.017 0.000 0.620 108 A CB -0.861 18.179 19.000 0.067 0.000 0.822 108 A HN 0.147 nan 8.150 nan 0.000 0.443 109 V N -0.075 119.670 119.914 -0.281 0.000 2.287 109 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 109 V C 3.065 179.040 176.094 -0.199 0.000 1.053 109 V CA 2.174 64.305 62.300 -0.282 0.000 1.027 109 V CB -1.326 30.230 31.823 -0.445 0.000 0.646 109 V HN 0.632 nan 8.190 nan 0.000 0.447 110 A N -0.378 122.330 122.820 -0.187 0.000 1.933 110 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 110 A C 2.148 179.649 177.584 -0.137 0.000 1.175 110 A CA 2.008 53.958 52.037 -0.146 0.000 0.628 110 A CB -0.544 18.382 19.000 -0.123 0.000 0.814 110 A HN 0.460 nan 8.150 nan 0.000 0.444 111 L N 0.585 121.738 121.223 -0.118 0.000 2.093 111 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 111 L C 2.456 179.209 176.870 -0.195 0.000 1.085 111 L CA 2.402 57.185 54.840 -0.095 0.000 0.755 111 L CB -0.489 41.575 42.059 0.008 0.000 0.904 111 L HN 0.367 nan 8.230 nan 0.000 0.435 112 V N -2.757 117.007 119.914 -0.251 0.000 2.719 112 V HA 0.034 4.154 4.120 -0.001 0.000 0.252 112 V C 2.506 178.440 176.094 -0.266 0.000 1.065 112 V CA 1.125 63.214 62.300 -0.351 0.000 1.086 112 V CB -1.675 29.931 31.823 -0.361 0.000 0.700 112 V HN 0.383 nan 8.190 nan 0.000 0.467 113 A N 0.739 123.436 122.820 -0.205 0.000 1.940 113 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 113 A C 2.339 179.749 177.584 -0.291 0.000 1.176 113 A CA 2.308 54.232 52.037 -0.188 0.000 0.631 113 A CB -0.542 18.387 19.000 -0.117 0.000 0.814 113 A HN 0.615 nan 8.150 nan 0.000 0.446 114 K N -1.031 119.159 120.400 -0.350 0.000 2.031 114 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 114 K C 2.395 178.473 176.600 -0.870 0.000 1.049 114 K CA 1.210 57.121 56.287 -0.626 0.000 0.939 114 K CB -0.184 32.032 32.500 -0.474 0.000 0.717 114 K HN 0.457 nan 8.250 nan 0.000 0.438 115 R N 0.632 120.843 120.500 -0.482 0.000 2.096 115 R HA -0.175 4.165 4.340 -0.001 0.000 0.240 115 R C 2.252 178.367 176.300 -0.308 0.000 1.139 115 R CA 2.004 57.917 56.100 -0.311 0.000 0.952 115 R CB -0.643 29.468 30.300 -0.315 0.000 0.854 115 R HN 0.322 nan 8.270 nan 0.000 0.436 116 G N -0.102 108.511 108.800 -0.310 0.000 2.459 116 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.217 116 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.217 116 G C 1.545 176.315 174.900 -0.216 0.000 1.183 116 G CA 1.027 45.985 45.100 -0.237 0.000 0.776 116 G HN 0.533 nan 8.290 nan 0.000 0.552 117 A N 0.423 123.067 122.820 -0.292 0.000 1.869 117 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 117 A C 2.245 179.769 177.584 -0.101 0.000 1.203 117 A CA 1.851 53.745 52.037 -0.239 0.000 0.638 117 A CB -0.945 17.865 19.000 -0.316 0.000 0.831 117 A HN 0.554 nan 8.150 nan 0.000 0.450 118 Y N -0.893 119.355 120.300 -0.088 0.000 2.224 118 Y HA -0.229 4.320 4.550 -0.001 0.000 0.289 118 Y C 2.731 178.584 175.900 -0.078 0.000 1.146 118 Y CA 1.138 59.195 58.100 -0.072 0.000 1.182 118 Y CB -0.392 38.024 38.460 -0.073 0.000 0.983 118 Y HN 0.237 nan 8.280 nan 0.000 0.524 119 M N -0.056 119.548 119.600 0.006 0.000 2.099 119 M HA -0.218 4.262 4.480 -0.001 0.000 0.262 119 M C 2.227 178.583 176.300 0.094 0.000 1.067 119 M CA 1.711 56.946 55.300 -0.108 0.000 1.124 119 M CB -0.342 31.951 32.600 -0.513 0.000 1.353 119 M HN 0.254 nan 8.290 nan 0.000 0.410 120 E N 0.992 121.241 120.200 0.082 0.000 2.051 120 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 120 E C 1.850 178.503 176.600 0.089 0.000 0.991 120 E CA 1.826 58.295 56.400 0.115 0.000 0.799 120 E CB -0.015 29.703 29.700 0.031 0.000 0.748 120 E HN 0.637 nan 8.360 nan 0.000 0.449 121 E N 0.025 120.266 120.200 0.068 0.000 2.072 121 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 121 E C 1.985 178.625 176.600 0.067 0.000 0.985 121 E CA 1.078 57.514 56.400 0.061 0.000 0.801 121 E CB -0.225 29.514 29.700 0.065 0.000 0.750 121 E HN 0.262 nan 8.360 nan 0.000 0.452 122 A N 1.302 124.171 122.820 0.081 0.000 2.016 122 A HA 0.335 4.654 4.320 -0.001 0.000 0.217 122 A C 1.555 179.193 177.584 0.090 0.000 1.162 122 A CA 0.928 53.007 52.037 0.070 0.000 0.662 122 A CB 0.049 19.084 19.000 0.058 0.000 0.812 122 A HN 0.376 nan 8.150 nan 0.000 0.450 123 A N 0.113 123.019 122.820 0.143 0.000 2.855 123 A HA 0.620 4.940 4.320 -0.001 0.000 0.313 123 A C -3.092 174.558 177.584 0.111 0.000 1.173 123 A CA -1.284 50.839 52.037 0.143 0.000 0.753 123 A CB 0.481 19.626 19.000 0.242 0.000 1.200 123 A HN 0.114 nan 8.150 nan 0.000 0.442 124 P HA 0.270 nan 4.420 nan 0.000 0.272 124 P C 1.234 178.512 177.300 -0.038 0.000 1.230 124 P CA 0.335 63.450 63.100 0.023 0.000 0.788 124 P CB 0.920 32.628 31.700 0.014 0.000 0.949 125 A N 1.141 123.936 122.820 -0.043 0.000 2.024 125 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 125 A C 1.743 179.272 177.584 -0.093 0.000 1.164 125 A CA 2.115 54.095 52.037 -0.095 0.000 0.643 125 A CB -1.177 17.793 19.000 -0.050 0.000 0.806 125 A HN 0.557 nan 8.150 nan 0.000 0.451 126 D N -0.846 119.520 120.400 -0.057 0.000 2.360 126 D HA 0.075 4.714 4.640 -0.001 0.000 0.210 126 D C 1.042 177.314 176.300 -0.047 0.000 1.047 126 D CA 0.672 54.643 54.000 -0.048 0.000 0.854 126 D CB 0.044 40.826 40.800 -0.029 0.000 0.936 126 D HN 0.460 nan 8.370 nan 0.000 0.514 127 S N -1.212 114.458 115.700 -0.050 0.000 2.624 127 S HA 0.584 5.054 4.470 -0.001 0.000 0.263 127 S C 1.229 175.800 174.600 -0.048 0.000 1.287 127 S CA -0.176 58.002 58.200 -0.037 0.000 0.990 127 S CB 0.946 64.133 63.200 -0.021 0.000 0.950 127 S HN 0.366 nan 8.310 nan 0.000 0.561 128 G N 0.687 109.468 108.800 -0.032 0.000 2.566 128 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.308 128 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.308 128 G C -0.418 174.459 174.900 -0.039 0.000 1.317 128 G CA 0.776 45.857 45.100 -0.031 0.000 0.930 128 G HN 1.088 nan 8.290 nan 0.000 0.547 129 K N -1.604 118.774 120.400 -0.036 0.000 2.536 129 K HA 0.737 5.057 4.320 -0.001 0.000 0.269 129 K C -1.029 175.549 176.600 -0.037 0.000 0.965 129 K CA -0.840 55.426 56.287 -0.036 0.000 0.860 129 K CB 1.394 33.880 32.500 -0.024 0.000 1.423 129 K HN 0.598 nan 8.250 nan 0.000 0.438 130 M N 2.828 122.406 119.600 -0.036 0.000 2.277 130 M HA 0.354 4.833 4.480 -0.001 0.000 0.282 130 M C -1.640 174.644 176.300 -0.026 0.000 1.074 130 M CA -0.922 54.358 55.300 -0.032 0.000 0.954 130 M CB 2.315 34.891 32.600 -0.040 0.000 1.672 130 M HN 0.234 nan 8.290 nan 0.000 0.471 131 V N 2.081 121.980 119.914 -0.025 0.000 2.588 131 V HA 0.730 4.849 4.120 -0.001 0.000 0.304 131 V C -0.291 175.788 176.094 -0.025 0.000 1.042 131 V CA -0.891 61.395 62.300 -0.022 0.000 0.877 131 V CB 1.984 33.795 31.823 -0.020 0.000 0.996 131 V HN 0.910 nan 8.190 nan 0.000 0.425 132 A N 4.523 127.332 122.820 -0.018 0.000 2.354 132 A HA 0.639 4.959 4.320 -0.001 0.000 0.281 132 A C -0.322 177.249 177.584 -0.021 0.000 1.174 132 A CA -0.256 51.770 52.037 -0.020 0.000 0.828 132 A CB 0.444 19.443 19.000 -0.002 0.000 1.099 132 A HN 0.740 nan 8.150 nan 0.000 0.516 133 V N 5.061 124.956 119.914 -0.031 0.000 2.320 133 V HA 0.200 4.319 4.120 -0.001 0.000 0.265 133 V C -0.379 175.703 176.094 -0.021 0.000 1.048 133 V CA -0.353 61.931 62.300 -0.026 0.000 0.865 133 V CB 0.286 32.090 31.823 -0.031 0.000 1.043 133 V HN 0.695 nan 8.190 nan 0.000 0.474 134 L N 4.357 125.572 121.223 -0.013 0.000 2.334 134 L HA 0.445 4.784 4.340 -0.001 0.000 0.277 134 L C 0.815 177.679 176.870 -0.011 0.000 1.075 134 L CA -0.132 54.702 54.840 -0.010 0.000 0.804 134 L CB 0.185 42.243 42.059 -0.002 0.000 1.174 134 L HN 0.743 nan 8.230 nan 0.000 0.438 135 N N -0.243 118.449 118.700 -0.014 0.000 2.688 135 N HA -0.194 4.545 4.740 -0.001 0.000 0.258 135 N C -0.574 174.929 175.510 -0.012 0.000 1.016 135 N CA 1.017 54.058 53.050 -0.015 0.000 0.747 135 N CB -0.792 37.688 38.487 -0.011 0.000 0.895 135 N HN 0.845 nan 8.380 nan 0.000 0.543 136 T N -2.620 111.928 114.554 -0.010 0.000 2.933 136 T HA 0.600 4.949 4.350 -0.001 0.000 0.305 136 T C -3.008 171.693 174.700 0.003 0.000 1.092 136 T CA -1.863 60.235 62.100 -0.004 0.000 1.008 136 T CB 2.317 71.184 68.868 -0.002 0.000 1.102 136 T HN -0.211 nan 8.240 nan 0.000 0.469 137 P HA 0.103 nan 4.420 nan 0.000 0.266 137 P C 1.287 178.612 177.300 0.043 0.000 1.195 137 P CA -0.470 62.641 63.100 0.017 0.000 0.768 137 P CB 0.646 32.355 31.700 0.015 0.000 0.838 138 V N 2.815 122.774 119.914 0.076 0.000 2.380 138 V HA -0.312 3.807 4.120 -0.001 0.000 0.251 138 V C 1.688 177.850 176.094 0.113 0.000 1.063 138 V CA 2.251 64.636 62.300 0.141 0.000 1.055 138 V CB -0.778 31.191 31.823 0.244 0.000 0.657 138 V HN 0.493 nan 8.190 nan 0.000 0.455 139 E N 0.150 120.396 120.200 0.078 0.000 2.058 139 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 139 E C 2.144 178.772 176.600 0.048 0.000 0.997 139 E CA 1.802 58.238 56.400 0.059 0.000 0.801 139 E CB -0.745 28.979 29.700 0.040 0.000 0.746 139 E HN 0.551 nan 8.360 nan 0.000 0.450 140 V N 0.788 120.724 119.914 0.038 0.000 2.332 140 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 140 V C 2.160 178.270 176.094 0.025 0.000 1.055 140 V CA 1.677 63.993 62.300 0.026 0.000 1.038 140 V CB -0.453 31.380 31.823 0.018 0.000 0.651 140 V HN 0.239 nan 8.190 nan 0.000 0.450 141 I N -0.387 120.202 120.570 0.031 0.000 2.286 141 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 141 I C 2.553 178.685 176.117 0.026 0.000 1.104 141 I CA 1.362 62.673 61.300 0.018 0.000 1.397 141 I CB -0.387 37.616 38.000 0.005 0.000 1.072 141 I HN 0.342 nan 8.210 nan 0.000 0.417 142 E N 0.645 120.879 120.200 0.056 0.000 2.058 142 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 142 E C 2.069 178.695 176.600 0.044 0.000 0.997 142 E CA 1.438 57.878 56.400 0.067 0.000 0.801 142 E CB -0.191 29.571 29.700 0.103 0.000 0.746 142 E HN 0.466 nan 8.360 nan 0.000 0.450 143 E N 0.680 120.903 120.200 0.037 0.000 2.058 143 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 143 E C 2.122 178.734 176.600 0.020 0.000 0.997 143 E CA 1.056 57.472 56.400 0.027 0.000 0.801 143 E CB -0.094 29.620 29.700 0.023 0.000 0.746 143 E HN 0.218 nan 8.360 nan 0.000 0.450 144 A N 0.545 123.375 122.820 0.017 0.000 1.892 144 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 144 A C 2.503 180.093 177.584 0.010 0.000 1.188 144 A CA 1.687 53.731 52.037 0.011 0.000 0.631 144 A CB -1.028 17.976 19.000 0.007 0.000 0.822 144 A HN 0.540 nan 8.150 nan 0.000 0.447 145 C N -1.319 117.989 119.300 0.012 0.000 2.440 145 C HA -0.086 4.374 4.460 -0.001 0.000 0.278 145 C C 2.875 177.875 174.990 0.017 0.000 1.295 145 C CA 1.090 60.115 59.018 0.012 0.000 1.738 145 C CB -1.413 26.334 27.740 0.012 0.000 1.987 145 C HN 0.698 nan 8.230 nan 0.000 0.492 146 Q N 0.748 120.560 119.800 0.021 0.000 2.020 146 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 146 Q C 2.347 178.356 176.000 0.015 0.000 0.982 146 Q CA 1.683 57.498 55.803 0.020 0.000 0.838 146 Q CB -0.188 28.564 28.738 0.023 0.000 0.899 146 Q HN 0.608 nan 8.270 nan 0.000 0.423 147 K N 0.045 120.453 120.400 0.013 0.000 2.074 147 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 147 K C 1.866 178.471 176.600 0.009 0.000 1.048 147 K CA 1.366 57.659 56.287 0.010 0.000 0.926 147 K CB -0.176 32.329 32.500 0.009 0.000 0.713 147 K HN 0.220 nan 8.250 nan 0.000 0.444 148 A N 0.037 122.862 122.820 0.008 0.000 2.119 148 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 148 A C 1.929 179.518 177.584 0.008 0.000 1.153 148 A CA 1.473 53.514 52.037 0.007 0.000 0.692 148 A CB -0.245 18.758 19.000 0.005 0.000 0.799 148 A HN 0.295 nan 8.150 nan 0.000 0.458 149 S N -0.491 115.216 115.700 0.011 0.000 2.474 149 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 149 S C 1.751 176.357 174.600 0.010 0.000 0.997 149 S CA 1.107 59.314 58.200 0.012 0.000 0.949 149 S CB -0.167 63.042 63.200 0.016 0.000 0.766 149 S HN 0.805 nan 8.310 nan 0.000 0.517 150 E N 0.828 121.033 120.200 0.009 0.000 2.153 150 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 150 E C 1.009 177.613 176.600 0.007 0.000 0.988 150 E CA 0.867 57.272 56.400 0.008 0.000 0.811 150 E CB -0.024 29.680 29.700 0.007 0.000 0.746 150 E HN 0.303 nan 8.360 nan 0.000 0.466 151 L N -0.080 121.147 121.223 0.006 0.000 2.599 151 L HA 0.267 4.607 4.340 -0.001 0.000 0.230 151 L C 0.904 177.777 176.870 0.005 0.000 1.141 151 L CA 1.002 55.844 54.840 0.005 0.000 0.877 151 L CB 0.391 42.452 42.059 0.004 0.000 1.009 151 L HN 0.290 nan 8.230 nan 0.000 0.447 152 G N -2.084 106.720 108.800 0.007 0.000 2.353 152 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.424 152 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.424 152 G C -1.148 173.759 174.900 0.011 0.000 1.320 152 G CA -0.818 44.287 45.100 0.008 0.000 0.995 152 G HN -0.290 nan 8.290 nan 0.000 0.580 153 V N -0.044 119.878 119.914 0.013 0.000 2.452 153 V HA 0.367 4.487 4.120 -0.001 0.000 0.286 153 V C 0.742 176.846 176.094 0.016 0.000 0.995 153 V CA 0.695 63.006 62.300 0.018 0.000 1.116 153 V CB 0.571 32.407 31.823 0.022 0.000 0.954 153 V HN 1.634 nan 8.190 nan 0.000 0.473 154 V N 6.019 125.943 119.914 0.017 0.000 2.577 154 V HA 0.785 4.904 4.120 -0.001 0.000 0.294 154 V C -0.205 175.899 176.094 0.017 0.000 1.052 154 V CA 0.385 62.693 62.300 0.013 0.000 0.891 154 V CB 2.355 34.181 31.823 0.006 0.000 1.017 154 V HN 1.062 nan 8.190 nan 0.000 0.436 155 T N 4.541 119.107 114.554 0.019 0.000 2.883 155 T HA 0.731 5.080 4.350 -0.001 0.000 0.296 155 T C -3.236 171.459 174.700 -0.009 0.000 1.117 155 T CA -2.305 59.808 62.100 0.022 0.000 1.006 155 T CB 2.043 70.941 68.868 0.049 0.000 1.191 155 T HN 0.423 nan 8.240 nan 0.000 0.508 156 P HA 0.359 nan 4.420 nan 0.000 0.267 156 P C 0.089 177.320 177.300 -0.115 0.000 1.205 156 P CA -0.168 62.820 63.100 -0.186 0.000 0.765 156 P CB 0.584 32.031 31.700 -0.423 0.000 0.828 157 A N 3.874 126.631 122.820 -0.105 0.000 1.963 157 A HA 0.154 4.473 4.320 -0.001 0.000 0.207 157 A C 0.263 177.823 177.584 -0.040 0.000 1.243 157 A CA 0.862 52.912 52.037 0.021 0.000 0.728 157 A CB -0.282 18.777 19.000 0.099 0.000 0.895 157 A HN 0.565 nan 8.150 nan 0.000 0.467 158 N N -0.608 118.006 118.700 -0.145 0.000 2.504 158 N HA 0.451 5.191 4.740 -0.001 0.000 0.280 158 N C -1.770 173.619 175.510 -0.201 0.000 1.052 158 N CA -0.253 52.723 53.050 -0.123 0.000 0.887 158 N CB 1.098 39.536 38.487 -0.081 0.000 1.323 158 N HN 0.250 nan 8.380 nan 0.000 0.509 159 Y N 1.886 122.137 120.300 -0.081 0.000 2.636 159 Y HA 0.227 4.777 4.550 -0.001 0.000 0.341 159 Y C 1.050 176.931 175.900 -0.031 0.000 1.169 159 Y CA -0.475 57.591 58.100 -0.057 0.000 1.498 159 Y CB -0.065 38.237 38.460 -0.262 0.000 1.362 159 Y HN 0.525 nan 8.280 nan 0.000 0.494 160 N N 0.635 119.328 118.700 -0.011 0.000 2.182 160 N HA -0.039 4.700 4.740 -0.001 0.000 0.186 160 N C 0.806 176.317 175.510 0.001 0.000 1.036 160 N CA 1.259 54.085 53.050 -0.373 0.000 0.850 160 N CB -0.063 37.677 38.487 -1.244 0.000 1.010 160 N HN 0.540 nan 8.380 nan 0.000 0.432 161 T N -2.751 111.836 114.554 0.055 0.000 2.887 161 T HA 0.420 4.770 4.350 -0.001 0.000 0.292 161 T C -2.473 172.037 174.700 -0.317 0.000 1.087 161 T CA -1.814 60.274 62.100 -0.020 0.000 1.009 161 T CB 2.434 71.277 68.868 -0.042 0.000 1.203 161 T HN -0.268 nan 8.240 nan 0.000 0.518 162 P HA 0.138 nan 4.420 nan 0.000 0.223 162 P C 0.671 177.842 177.300 -0.214 0.000 1.144 162 P CA 0.828 63.568 63.100 -0.601 0.000 0.783 162 P CB -0.064 31.343 31.700 -0.488 0.000 0.771 163 A N -1.689 121.046 122.820 -0.142 0.000 2.637 163 A HA 0.224 4.544 4.320 -0.001 0.000 0.293 163 A C 0.412 177.973 177.584 -0.038 0.000 1.216 163 A CA 0.105 52.102 52.037 -0.066 0.000 0.956 163 A CB -0.074 18.895 19.000 -0.052 0.000 1.174 163 A HN -0.061 nan 8.150 nan 0.000 0.525 164 Q N 0.550 120.326 119.800 -0.040 0.000 2.709 164 Q HA 0.422 4.762 4.340 -0.001 0.000 0.232 164 Q C -2.078 173.889 176.000 -0.055 0.000 0.856 164 Q CA 0.135 55.912 55.803 -0.042 0.000 0.788 164 Q CB 1.078 29.787 28.738 -0.050 0.000 1.386 164 Q HN 0.518 nan 8.270 nan 0.000 0.453 165 I N 2.526 123.058 120.570 -0.062 0.000 2.447 165 I HA 0.396 4.566 4.170 -0.001 0.000 0.287 165 I C -0.143 175.892 176.117 -0.136 0.000 1.023 165 I CA -0.954 60.268 61.300 -0.130 0.000 1.083 165 I CB 2.283 40.192 38.000 -0.152 0.000 1.245 165 I HN 0.113 nan 8.210 nan 0.000 0.434 166 V N 6.829 126.650 119.914 -0.154 0.000 2.432 166 V HA 0.375 4.495 4.120 -0.001 0.000 0.275 166 V C 0.212 176.232 176.094 -0.124 0.000 1.043 166 V CA -0.559 61.679 62.300 -0.103 0.000 0.925 166 V CB 1.186 32.976 31.823 -0.055 0.000 0.985 166 V HN 0.548 nan 8.190 nan 0.000 0.466 167 I N 2.619 123.137 120.570 -0.086 0.000 2.488 167 I HA 0.961 5.130 4.170 -0.001 0.000 0.299 167 I C 0.079 176.177 176.117 -0.032 0.000 0.984 167 I CA -0.182 61.078 61.300 -0.066 0.000 1.250 167 I CB 1.605 39.574 38.000 -0.052 0.000 1.389 167 I HN 0.629 nan 8.210 nan 0.000 0.488 168 A N 3.288 126.100 122.820 -0.012 0.000 2.569 168 A HA 1.040 5.360 4.320 -0.001 0.000 0.290 168 A C -0.097 177.492 177.584 0.008 0.000 1.136 168 A CA -0.122 51.916 52.037 0.001 0.000 0.710 168 A CB 1.241 20.255 19.000 0.023 0.000 1.303 168 A HN 1.589 nan 8.150 nan 0.000 0.413 169 G N -0.575 108.228 108.800 0.004 0.000 2.366 169 G HA2 0.332 4.291 3.960 -0.001 0.000 0.190 169 G HA3 0.332 4.291 3.960 -0.001 0.000 0.190 169 G C -1.131 173.769 174.900 0.000 0.000 1.299 169 G CA -0.305 44.801 45.100 0.010 0.000 1.056 169 G HN 0.850 nan 8.290 nan 0.000 0.468 170 E N -0.116 120.086 120.200 0.003 0.000 2.349 170 E HA 0.455 4.805 4.350 -0.001 0.000 0.265 170 E C 1.439 178.036 176.600 -0.004 0.000 1.064 170 E CA -0.347 56.052 56.400 -0.001 0.000 0.886 170 E CB 2.239 31.941 29.700 0.003 0.000 1.036 170 E HN 0.275 nan 8.360 nan 0.000 0.413 171 V N 2.092 122.002 119.914 -0.007 0.000 2.233 171 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 171 V C 2.023 178.114 176.094 -0.006 0.000 1.050 171 V CA 1.635 63.929 62.300 -0.009 0.000 1.010 171 V CB -0.489 31.328 31.823 -0.009 0.000 0.637 171 V HN 0.564 nan 8.190 nan 0.000 0.444 172 V N 0.194 120.106 119.914 -0.004 0.000 2.343 172 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 172 V C 2.699 178.792 176.094 -0.002 0.000 1.051 172 V CA 1.978 64.277 62.300 -0.002 0.000 1.036 172 V CB -1.166 30.656 31.823 -0.001 0.000 0.654 172 V HN 0.564 nan 8.190 nan 0.000 0.451 173 A N -0.330 122.490 122.820 -0.000 0.000 1.902 173 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 173 A C 2.382 179.966 177.584 -0.001 0.000 1.181 173 A CA 2.040 54.077 52.037 0.001 0.000 0.623 173 A CB -0.635 18.367 19.000 0.004 0.000 0.818 173 A HN 0.336 nan 8.150 nan 0.000 0.443 174 V N 0.545 120.457 119.914 -0.003 0.000 2.427 174 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 174 V C 2.096 178.186 176.094 -0.007 0.000 1.051 174 V CA 2.132 64.428 62.300 -0.006 0.000 1.048 174 V CB -0.763 31.054 31.823 -0.010 0.000 0.666 174 V HN 0.488 nan 8.190 nan 0.000 0.456 175 D N -0.053 120.343 120.400 -0.006 0.000 2.123 175 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 175 D C 2.316 178.614 176.300 -0.004 0.000 0.992 175 D CA 1.326 55.322 54.000 -0.006 0.000 0.833 175 D CB -0.196 40.600 40.800 -0.005 0.000 0.954 175 D HN 0.236 nan 8.370 nan 0.000 0.455 176 R N 1.199 121.697 120.500 -0.003 0.000 2.066 176 R HA 0.011 4.351 4.340 -0.001 0.000 0.232 176 R C 2.019 178.318 176.300 -0.001 0.000 1.131 176 R CA 1.707 57.807 56.100 -0.001 0.000 0.955 176 R CB -0.885 29.415 30.300 0.001 0.000 0.851 176 R HN 0.056 nan 8.270 nan 0.000 0.432 177 A N 0.329 123.149 122.820 -0.001 0.000 1.903 177 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 177 A C 2.294 179.876 177.584 -0.004 0.000 1.191 177 A CA 2.514 54.550 52.037 -0.002 0.000 0.638 177 A CB -1.231 17.767 19.000 -0.004 0.000 0.823 177 A HN 0.347 nan 8.150 nan 0.000 0.451 178 V N -1.903 118.007 119.914 -0.006 0.000 2.515 178 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 178 V C 2.174 178.266 176.094 -0.005 0.000 1.058 178 V CA 2.350 64.645 62.300 -0.007 0.000 1.064 178 V CB -0.974 30.844 31.823 -0.008 0.000 0.675 178 V HN 0.693 nan 8.190 nan 0.000 0.461 179 E N 0.667 120.865 120.200 -0.003 0.000 2.051 179 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 179 E C 2.176 178.776 176.600 -0.001 0.000 0.991 179 E CA 1.935 58.333 56.400 -0.002 0.000 0.799 179 E CB -0.229 29.470 29.700 -0.002 0.000 0.748 179 E HN 0.688 nan 8.360 nan 0.000 0.449 180 L N 0.501 121.724 121.223 -0.000 0.000 2.093 180 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 180 L C 2.591 179.462 176.870 0.001 0.000 1.085 180 L CA 0.705 55.545 54.840 0.001 0.000 0.755 180 L CB -0.258 41.803 42.059 0.002 0.000 0.904 180 L HN 0.231 nan 8.230 nan 0.000 0.435 181 L N -0.940 120.282 121.223 -0.001 0.000 2.017 181 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 181 L C 2.669 179.538 176.870 -0.002 0.000 1.073 181 L CA 1.390 56.229 54.840 -0.002 0.000 0.745 181 L CB -0.549 41.508 42.059 -0.004 0.000 0.894 181 L HN 0.263 nan 8.230 nan 0.000 0.432 182 Q N -0.283 119.515 119.800 -0.002 0.000 2.030 182 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 182 Q C 2.208 178.208 176.000 -0.001 0.000 0.986 182 Q CA 1.849 57.651 55.803 -0.002 0.000 0.843 182 Q CB -0.197 28.540 28.738 -0.003 0.000 0.904 182 Q HN 0.451 nan 8.270 nan 0.000 0.420 183 E N 0.225 120.425 120.200 -0.001 0.000 2.033 183 E HA -0.258 4.092 4.350 -0.001 0.000 0.199 183 E C 1.915 178.515 176.600 0.001 0.000 1.011 183 E CA 1.117 57.517 56.400 0.000 0.000 0.815 183 E CB -0.186 29.515 29.700 0.001 0.000 0.755 183 E HN 0.399 nan 8.360 nan 0.000 0.451 184 A N -0.375 122.445 122.820 0.001 0.000 2.139 184 A HA -0.097 4.222 4.320 -0.001 0.000 0.221 184 A C 1.767 179.351 177.584 0.001 0.000 1.159 184 A CA 1.712 53.750 52.037 0.002 0.000 0.662 184 A CB -0.549 18.453 19.000 0.003 0.000 0.796 184 A HN 0.540 nan 8.150 nan 0.000 0.463 185 G N -3.059 105.741 108.800 -0.000 0.000 2.168 185 G HA2 0.201 4.161 3.960 -0.001 0.000 0.197 185 G HA3 0.201 4.161 3.960 -0.001 0.000 0.197 185 G C 0.324 175.223 174.900 -0.002 0.000 0.997 185 G CA 0.156 45.255 45.100 -0.001 0.000 0.658 185 G HN 1.629 nan 8.290 nan 0.000 0.513 186 A N -0.104 122.715 122.820 -0.002 0.000 2.548 186 A HA 0.593 4.913 4.320 -0.001 0.000 0.247 186 A C 1.226 178.808 177.584 -0.004 0.000 1.067 186 A CA 1.607 53.642 52.037 -0.004 0.000 0.757 186 A CB 0.435 19.432 19.000 -0.005 0.000 0.996 186 A HN 0.365 nan 8.150 nan 0.000 0.504 187 K N 0.931 121.328 120.400 -0.004 0.000 2.276 187 K HA 0.114 4.433 4.320 -0.001 0.000 0.198 187 K C 0.367 176.964 176.600 -0.004 0.000 1.052 187 K CA 1.021 57.306 56.287 -0.004 0.000 0.984 187 K CB 0.298 32.796 32.500 -0.004 0.000 0.836 187 K HN 0.711 nan 8.250 nan 0.000 0.490 188 R N 0.873 121.370 120.500 -0.005 0.000 2.467 188 R HA 0.365 4.705 4.340 -0.001 0.000 0.299 188 R C -1.276 175.020 176.300 -0.006 0.000 1.120 188 R CA -0.362 55.735 56.100 -0.004 0.000 0.940 188 R CB 1.129 31.427 30.300 -0.003 0.000 1.161 188 R HN -0.021 nan 8.270 nan 0.000 0.506 189 L N 5.168 126.387 121.223 -0.006 0.000 2.372 189 L HA 0.577 4.917 4.340 -0.001 0.000 0.273 189 L C -0.372 176.493 176.870 -0.008 0.000 0.989 189 L CA -0.590 54.245 54.840 -0.009 0.000 0.841 189 L CB 1.907 43.960 42.059 -0.009 0.000 1.225 189 L HN 0.478 nan 8.230 nan 0.000 0.414 190 I N 4.376 124.941 120.570 -0.007 0.000 2.359 190 I HA 0.340 4.510 4.170 -0.001 0.000 0.284 190 I C -2.212 173.899 176.117 -0.009 0.000 1.018 190 I CA -1.981 59.315 61.300 -0.006 0.000 1.173 190 I CB 1.394 39.394 38.000 -0.001 0.000 1.326 190 I HN 0.255 nan 8.210 nan 0.000 0.462 191 P HA 0.140 nan 4.420 nan 0.000 0.266 191 P C -0.886 176.406 177.300 -0.014 0.000 1.195 191 P CA 0.204 63.295 63.100 -0.014 0.000 0.768 191 P CB 0.528 32.219 31.700 -0.014 0.000 0.838 192 L N 3.332 124.544 121.223 -0.018 0.000 2.365 192 L HA 0.458 4.797 4.340 -0.001 0.000 0.273 192 L C 0.624 177.476 176.870 -0.030 0.000 1.000 192 L CA -0.741 54.088 54.840 -0.019 0.000 0.819 192 L CB 1.997 44.047 42.059 -0.015 0.000 1.284 192 L HN 0.107 nan 8.230 nan 0.000 0.418 193 K N 2.909 123.292 120.400 -0.029 0.000 2.724 193 K HA 0.307 4.626 4.320 -0.001 0.000 0.198 193 K C 0.169 176.745 176.600 -0.041 0.000 1.099 193 K CA -0.048 56.217 56.287 -0.038 0.000 1.025 193 K CB 1.282 33.764 32.500 -0.029 0.000 1.509 193 K HN 0.421 nan 8.250 nan 0.000 0.564 194 V N -0.821 119.058 119.914 -0.058 0.000 3.151 194 V HA 0.075 4.195 4.120 -0.001 0.000 0.241 194 V C 0.544 176.578 176.094 -0.100 0.000 1.173 194 V CA 0.563 62.832 62.300 -0.052 0.000 1.154 194 V CB 0.746 32.554 31.823 -0.025 0.000 0.898 194 V HN 0.615 nan 8.190 nan 0.000 0.473 195 S N -1.368 114.212 115.700 -0.199 0.000 2.636 195 S HA 0.588 5.058 4.470 -0.001 0.000 0.266 195 S C -0.010 174.273 174.600 -0.527 0.000 1.147 195 S CA -0.196 57.760 58.200 -0.407 0.000 0.815 195 S CB 0.835 63.658 63.200 -0.628 0.000 1.119 195 S HN 0.602 nan 8.310 nan 0.000 0.470 196 G N 0.529 108.869 108.800 -0.767 0.000 2.732 196 G HA2 0.459 4.419 3.960 -0.001 0.000 0.244 196 G HA3 0.459 4.419 3.960 -0.001 0.000 0.244 196 G C -2.395 172.170 174.900 -0.558 0.000 1.226 196 G CA -1.162 43.608 45.100 -0.550 0.000 0.860 196 G HN 0.630 nan 8.290 nan 0.000 0.583 197 P HA 0.147 nan 4.420 nan 0.000 0.230 197 P C -0.208 177.141 177.300 0.080 0.000 1.791 197 P CA -0.062 62.994 63.100 -0.073 0.000 1.020 197 P CB -0.543 31.147 31.700 -0.017 0.000 1.977 198 F N 1.715 121.642 119.950 -0.038 0.000 2.496 198 F HA 0.039 4.566 4.527 -0.001 0.000 0.344 198 F C 1.654 177.385 175.800 -0.115 0.000 1.155 198 F CA -0.500 57.395 58.000 -0.175 0.000 1.302 198 F CB 0.040 38.873 39.000 -0.277 0.000 1.159 198 F HN 0.381 nan 8.300 nan 0.000 0.595 199 H N -0.863 118.341 119.070 0.224 0.000 2.941 199 H HA -0.148 4.407 4.556 -0.001 0.000 0.279 199 H C -0.036 175.353 175.328 0.103 0.000 1.247 199 H CA 0.667 56.796 56.048 0.136 0.000 1.129 199 H CB -2.309 27.532 29.762 0.133 0.000 1.313 199 H HN 0.711 nan 8.280 nan 0.000 0.384 200 T N -4.142 110.496 114.554 0.140 0.000 2.865 200 T HA 0.488 4.837 4.350 -0.001 0.000 0.294 200 T C 1.381 176.124 174.700 0.072 0.000 1.119 200 T CA -0.190 61.970 62.100 0.099 0.000 1.007 200 T CB 1.984 70.900 68.868 0.080 0.000 1.225 200 T HN -0.004 nan 8.240 nan 0.000 0.515 201 S N 0.533 116.267 115.700 0.057 0.000 2.440 201 S HA -0.090 4.380 4.470 -0.001 0.000 0.240 201 S C 1.953 176.575 174.600 0.036 0.000 1.014 201 S CA 1.015 59.240 58.200 0.041 0.000 0.980 201 S CB -0.898 62.322 63.200 0.034 0.000 0.775 201 S HN 0.621 nan 8.310 nan 0.000 0.499 202 L N 0.047 121.296 121.223 0.043 0.000 2.263 202 L HA -0.095 4.244 4.340 -0.001 0.000 0.216 202 L C 1.541 178.438 176.870 0.045 0.000 1.111 202 L CA 0.757 55.623 54.840 0.042 0.000 0.773 202 L CB -0.504 41.583 42.059 0.047 0.000 0.906 202 L HN 0.280 nan 8.230 nan 0.000 0.439 203 L N -0.867 120.384 121.223 0.047 0.000 2.611 203 L HA 0.019 4.358 4.340 -0.001 0.000 0.229 203 L C 2.243 179.119 176.870 0.009 0.000 1.137 203 L CA 0.679 55.538 54.840 0.031 0.000 0.901 203 L CB -0.548 41.516 42.059 0.010 0.000 1.098 203 L HN 0.137 nan 8.230 nan 0.000 0.456 204 E N 0.905 121.112 120.200 0.012 0.000 2.070 204 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 204 E C -0.493 176.098 176.600 -0.015 0.000 1.004 204 E CA 1.734 58.135 56.400 0.002 0.000 0.805 204 E CB -0.796 28.907 29.700 0.006 0.000 0.744 204 E HN 0.294 nan 8.360 nan 0.000 0.451 205 P HA -0.144 nan 4.420 nan 0.000 0.216 205 P C 1.211 178.471 177.300 -0.066 0.000 1.153 205 P CA 2.249 65.327 63.100 -0.037 0.000 0.858 205 P CB -0.276 31.412 31.700 -0.021 0.000 0.789 206 A N 0.312 123.109 122.820 -0.038 0.000 1.883 206 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 206 A C 2.446 179.990 177.584 -0.067 0.000 1.186 206 A CA 2.744 54.758 52.037 -0.038 0.000 0.624 206 A CB -1.768 17.230 19.000 -0.003 0.000 0.822 206 A HN 0.355 nan 8.150 nan 0.000 0.444 207 S N -1.052 114.626 115.700 -0.037 0.000 2.419 207 S HA -0.218 4.251 4.470 -0.001 0.000 0.233 207 S C 1.893 176.467 174.600 -0.043 0.000 1.016 207 S CA 1.441 59.630 58.200 -0.018 0.000 0.974 207 S CB -0.411 62.789 63.200 0.000 0.000 0.786 207 S HN 0.575 nan 8.310 nan 0.000 0.492 208 Q N 1.264 121.018 119.800 -0.078 0.000 2.083 208 Q HA 0.071 4.411 4.340 -0.001 0.000 0.198 208 Q C 2.205 178.112 176.000 -0.155 0.000 0.969 208 Q CA 1.177 56.925 55.803 -0.091 0.000 0.838 208 Q CB -0.282 28.405 28.738 -0.085 0.000 0.900 208 Q HN 0.665 nan 8.270 nan 0.000 0.436 209 K N 0.327 120.551 120.400 -0.294 0.000 2.097 209 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 209 K C 2.083 178.435 176.600 -0.412 0.000 1.050 209 K CA 0.586 56.543 56.287 -0.550 0.000 0.938 209 K CB -0.073 31.727 32.500 -1.166 0.000 0.718 209 K HN 0.037 nan 8.250 nan 0.000 0.442 210 L N 0.730 121.842 121.223 -0.185 0.000 2.179 210 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 210 L C 2.103 179.025 176.870 0.086 0.000 1.096 210 L CA 1.356 56.262 54.840 0.111 0.000 0.779 210 L CB -0.413 41.752 42.059 0.177 0.000 0.922 210 L HN 0.042 nan 8.230 nan 0.000 0.443 211 A N -0.480 122.354 122.820 0.024 0.000 1.933 211 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 211 A C 2.107 179.711 177.584 0.034 0.000 1.175 211 A CA 1.772 53.831 52.037 0.037 0.000 0.628 211 A CB -0.563 18.445 19.000 0.014 0.000 0.814 211 A HN 0.618 nan 8.150 nan 0.000 0.444 212 E N -0.802 119.397 120.200 -0.001 0.000 2.077 212 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 212 E C 2.007 178.630 176.600 0.039 0.000 0.989 212 E CA 1.594 57.996 56.400 0.003 0.000 0.800 212 E CB -0.388 29.294 29.700 -0.031 0.000 0.746 212 E HN 0.569 nan 8.360 nan 0.000 0.452 213 T N 1.545 116.144 114.554 0.076 0.000 2.777 213 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 213 T C 1.972 176.730 174.700 0.096 0.000 1.040 213 T CA 0.693 62.862 62.100 0.114 0.000 1.141 213 T CB -0.142 68.858 68.868 0.220 0.000 0.868 213 T HN 0.053 nan 8.240 nan 0.000 0.444 214 L N 0.903 122.203 121.223 0.128 0.000 2.083 214 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 214 L C 3.009 179.954 176.870 0.125 0.000 1.083 214 L CA 1.031 55.971 54.840 0.166 0.000 0.752 214 L CB -0.657 41.536 42.059 0.224 0.000 0.899 214 L HN 0.229 nan 8.230 nan 0.000 0.433 215 A N -0.650 122.222 122.820 0.087 0.000 1.997 215 A HA -0.256 4.064 4.320 -0.001 0.000 0.221 215 A C 2.164 179.764 177.584 0.026 0.000 1.172 215 A CA 1.551 53.623 52.037 0.059 0.000 0.645 215 A CB -0.345 18.679 19.000 0.039 0.000 0.813 215 A HN 0.415 nan 8.150 nan 0.000 0.454 216 Q N -0.627 119.179 119.800 0.009 0.000 2.435 216 Q HA 0.112 4.452 4.340 -0.001 0.000 0.207 216 Q C 0.272 176.223 176.000 -0.082 0.000 0.956 216 Q CA 0.343 56.131 55.803 -0.025 0.000 0.917 216 Q CB -0.389 28.339 28.738 -0.016 0.000 0.997 216 Q HN 0.429 nan 8.270 nan 0.000 0.497 217 V N 1.364 121.202 119.914 -0.126 0.000 2.465 217 V HA 0.257 4.376 4.120 -0.001 0.000 0.279 217 V C 0.178 176.004 176.094 -0.447 0.000 1.045 217 V CA -0.599 61.499 62.300 -0.336 0.000 0.938 217 V CB 1.630 33.154 31.823 -0.498 0.000 0.986 217 V HN 0.031 nan 8.190 nan 0.000 0.467 218 S N 5.595 121.032 115.700 -0.439 0.000 2.448 218 S HA 0.633 5.103 4.470 -0.001 0.000 0.320 218 S C -0.769 173.595 174.600 -0.393 0.000 1.071 218 S CA -0.515 57.513 58.200 -0.287 0.000 1.113 218 S CB -0.078 63.029 63.200 -0.155 0.000 0.972 218 S HN 0.358 nan 8.310 nan 0.000 0.465 219 F N 2.754 122.665 119.950 -0.066 0.000 2.378 219 F HA 0.521 5.047 4.527 -0.001 0.000 0.325 219 F C 1.253 176.979 175.800 -0.122 0.000 1.097 219 F CA -0.372 57.559 58.000 -0.114 0.000 1.079 219 F CB 1.610 40.520 39.000 -0.150 0.000 1.240 219 F HN 0.455 nan 8.300 nan 0.000 0.519 220 S N -0.374 115.336 115.700 0.017 0.000 2.767 220 S HA 0.282 4.752 4.470 -0.001 0.000 0.300 220 S C -1.147 173.384 174.600 -0.115 0.000 1.123 220 S CA -0.933 57.241 58.200 -0.043 0.000 0.992 220 S CB 0.877 64.052 63.200 -0.043 0.000 1.138 220 S HN 0.417 nan 8.310 nan 0.000 0.550 221 D N 0.929 121.289 120.400 -0.066 0.000 2.443 221 D HA 0.198 4.837 4.640 -0.001 0.000 0.239 221 D C -0.565 175.689 176.300 -0.076 0.000 1.136 221 D CA 0.426 54.401 54.000 -0.042 0.000 0.879 221 D CB 0.111 40.922 40.800 0.019 0.000 1.195 221 D HN 0.243 nan 8.370 nan 0.000 0.443 222 F N 0.648 120.604 119.950 0.010 0.000 2.543 222 F HA 0.012 4.538 4.527 -0.001 0.000 0.375 222 F C 2.130 177.932 175.800 0.004 0.000 1.075 222 F CA 0.086 58.086 58.000 0.000 0.000 1.225 222 F CB 0.622 39.612 39.000 -0.018 0.000 1.099 222 F HN 0.277 nan 8.300 nan 0.000 0.561 223 T N -1.197 113.468 114.554 0.186 0.000 3.065 223 T HA 0.138 4.487 4.350 -0.001 0.000 0.252 223 T C 0.277 175.041 174.700 0.107 0.000 1.099 223 T CA 0.265 62.435 62.100 0.117 0.000 1.063 223 T CB -0.449 68.469 68.868 0.083 0.000 0.948 223 T HN 0.655 nan 8.240 nan 0.000 0.506 224 C N 0.091 119.477 119.300 0.143 0.000 3.170 224 C HA 0.773 5.232 4.460 -0.001 0.000 0.319 224 C C -3.279 171.727 174.990 0.026 0.000 1.260 224 C CA -2.259 56.799 59.018 0.067 0.000 1.374 224 C CB 1.182 28.943 27.740 0.035 0.000 1.739 224 C HN 0.073 nan 8.230 nan 0.000 0.479 225 P HA 0.402 nan 4.420 nan 0.000 0.271 225 P C -0.910 176.278 177.300 -0.187 0.000 1.216 225 P CA 0.034 63.013 63.100 -0.202 0.000 0.771 225 P CB 0.503 32.114 31.700 -0.148 0.000 0.864 226 L N 3.665 124.679 121.223 -0.347 0.000 2.333 226 L HA 0.456 4.796 4.340 -0.001 0.000 0.280 226 L C -0.971 175.783 176.870 -0.192 0.000 1.004 226 L CA -0.987 53.737 54.840 -0.193 0.000 0.820 226 L CB 1.602 43.588 42.059 -0.121 0.000 1.247 226 L HN -0.004 nan 8.230 nan 0.000 0.416 227 V N 5.054 124.918 119.914 -0.083 0.000 2.368 227 V HA 0.408 4.528 4.120 -0.001 0.000 0.266 227 V C 1.026 177.092 176.094 -0.047 0.000 1.045 227 V CA -0.216 62.040 62.300 -0.074 0.000 0.899 227 V CB 0.714 32.511 31.823 -0.045 0.000 1.006 227 V HN 0.899 nan 8.190 nan 0.000 0.470 228 G N 3.244 112.002 108.800 -0.069 0.000 2.467 228 G HA2 0.159 4.119 3.960 -0.001 0.000 0.257 228 G HA3 0.159 4.119 3.960 -0.001 0.000 0.257 228 G C 0.743 175.628 174.900 -0.025 0.000 1.227 228 G CA -0.438 44.636 45.100 -0.044 0.000 0.835 228 G HN 0.629 nan 8.290 nan 0.000 0.556 229 N N 0.382 119.085 118.700 0.005 0.000 2.120 229 N HA -0.109 4.630 4.740 -0.001 0.000 0.188 229 N C 2.432 177.935 175.510 -0.012 0.000 1.024 229 N CA 1.720 54.782 53.050 0.019 0.000 0.852 229 N CB -0.185 38.329 38.487 0.045 0.000 1.003 229 N HN 0.505 nan 8.380 nan 0.000 0.424 230 T N 1.002 115.550 114.554 -0.011 0.000 2.770 230 T HA 0.014 4.363 4.350 -0.001 0.000 0.258 230 T C 1.328 176.003 174.700 -0.042 0.000 1.039 230 T CA 0.895 62.990 62.100 -0.009 0.000 1.143 230 T CB 0.017 68.889 68.868 0.006 0.000 0.866 230 T HN 0.221 nan 8.240 nan 0.000 0.428 231 E N 0.676 120.844 120.200 -0.053 0.000 2.472 231 E HA 0.389 4.739 4.350 -0.001 0.000 0.196 231 E C 1.001 177.547 176.600 -0.090 0.000 1.033 231 E CA 0.302 56.661 56.400 -0.068 0.000 0.886 231 E CB 0.080 29.744 29.700 -0.061 0.000 0.944 231 E HN 0.432 nan 8.360 nan 0.000 0.492 232 A N 0.932 123.696 122.820 -0.094 0.000 2.560 232 A HA -0.089 4.231 4.320 -0.001 0.000 0.299 232 A C 0.402 177.929 177.584 -0.095 0.000 1.484 232 A CA 0.944 52.916 52.037 -0.109 0.000 0.749 232 A CB -1.791 17.117 19.000 -0.152 0.000 1.072 232 A HN 0.331 nan 8.150 nan 0.000 0.426 233 A N -0.805 121.961 122.820 -0.089 0.000 2.594 233 A HA 0.748 5.067 4.320 -0.001 0.000 0.291 233 A C -0.170 177.347 177.584 -0.111 0.000 1.105 233 A CA 0.010 51.993 52.037 -0.090 0.000 0.694 233 A CB 0.977 19.928 19.000 -0.082 0.000 1.291 233 A HN 1.407 nan 8.150 nan 0.000 0.410 234 V N 2.120 121.957 119.914 -0.128 0.000 2.529 234 V HA 0.142 4.261 4.120 -0.001 0.000 0.292 234 V C 0.734 176.691 176.094 -0.229 0.000 1.028 234 V CA 0.407 62.592 62.300 -0.192 0.000 1.074 234 V CB 0.647 32.357 31.823 -0.188 0.000 0.958 234 V HN 0.870 nan 8.190 nan 0.000 0.481 235 M N 5.299 124.703 119.600 -0.327 0.000 2.233 235 M HA 0.272 4.752 4.480 -0.001 0.000 0.350 235 M C -0.240 175.864 176.300 -0.327 0.000 1.176 235 M CA -0.165 54.967 55.300 -0.280 0.000 1.150 235 M CB 0.586 33.065 32.600 -0.201 0.000 1.530 235 M HN 0.605 nan 8.290 nan 0.000 0.459 236 Q N 3.307 123.070 119.800 -0.062 0.000 2.274 236 Q HA 0.188 4.528 4.340 -0.001 0.000 0.260 236 Q C 0.036 176.167 176.000 0.219 0.000 0.974 236 Q CA -0.304 55.539 55.803 0.066 0.000 0.876 236 Q CB 1.695 30.441 28.738 0.015 0.000 1.297 236 Q HN 0.780 nan 8.270 nan 0.000 0.446 237 K N 2.131 122.702 120.400 0.285 0.000 2.103 237 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 237 K C 1.306 177.930 176.600 0.039 0.000 1.048 237 K CA 1.729 58.108 56.287 0.153 0.000 0.930 237 K CB 0.345 32.895 32.500 0.083 0.000 0.716 237 K HN 0.610 nan 8.250 nan 0.000 0.444 238 E N -0.075 120.153 120.200 0.046 0.000 2.478 238 E HA -0.160 4.190 4.350 -0.001 0.000 0.198 238 E C 0.346 176.947 176.600 0.002 0.000 1.046 238 E CA 0.895 57.309 56.400 0.024 0.000 0.870 238 E CB 0.171 29.886 29.700 0.025 0.000 0.818 238 E HN 0.378 nan 8.360 nan 0.000 0.527 239 D N 0.628 121.022 120.400 -0.010 0.000 2.423 239 D HA 0.182 4.821 4.640 -0.001 0.000 0.208 239 D C 2.046 178.295 176.300 -0.085 0.000 1.068 239 D CA -0.111 53.869 54.000 -0.033 0.000 0.860 239 D CB 0.096 40.880 40.800 -0.026 0.000 0.992 239 D HN 0.166 nan 8.370 nan 0.000 0.504 240 I N 1.985 122.461 120.570 -0.158 0.000 2.103 240 I HA -0.380 3.790 4.170 -0.001 0.000 0.241 240 I C 2.514 178.447 176.117 -0.307 0.000 1.036 240 I CA 1.921 63.013 61.300 -0.346 0.000 1.300 240 I CB -0.339 37.180 38.000 -0.802 0.000 1.010 240 I HN -0.036 nan 8.210 nan 0.000 0.406 241 A N -0.587 122.103 122.820 -0.217 0.000 1.930 241 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 241 A C 2.325 179.904 177.584 -0.009 0.000 1.175 241 A CA 1.513 53.530 52.037 -0.033 0.000 0.627 241 A CB -0.623 18.442 19.000 0.109 0.000 0.815 241 A HN 0.522 nan 8.150 nan 0.000 0.443 242 Q N -0.289 119.499 119.800 -0.019 0.000 2.084 242 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 242 Q C 2.048 178.039 176.000 -0.014 0.000 0.978 242 Q CA 1.530 57.329 55.803 -0.007 0.000 0.844 242 Q CB -0.195 28.537 28.738 -0.009 0.000 0.898 242 Q HN 0.719 nan 8.270 nan 0.000 0.426 243 L N -0.006 121.192 121.223 -0.042 0.000 2.109 243 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 243 L C 2.441 179.294 176.870 -0.028 0.000 1.086 243 L CA 0.508 55.324 54.840 -0.040 0.000 0.760 243 L CB -0.258 41.764 42.059 -0.063 0.000 0.910 243 L HN 0.195 nan 8.230 nan 0.000 0.437 244 L N -1.041 120.151 121.223 -0.052 0.000 2.093 244 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 244 L C 2.589 179.502 176.870 0.072 0.000 1.085 244 L CA 1.094 55.928 54.840 -0.009 0.000 0.755 244 L CB -0.810 41.215 42.059 -0.056 0.000 0.904 244 L HN 0.229 nan 8.230 nan 0.000 0.435 245 T N -0.297 114.291 114.554 0.055 0.000 2.635 245 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 245 T C 2.029 176.758 174.700 0.048 0.000 1.040 245 T CA 1.497 63.630 62.100 0.056 0.000 1.156 245 T CB -0.166 68.725 68.868 0.039 0.000 0.863 245 T HN 0.313 nan 8.240 nan 0.000 0.430 246 R N 0.663 121.186 120.500 0.039 0.000 2.115 246 R HA 0.011 4.351 4.340 -0.001 0.000 0.226 246 R C 2.678 179.023 176.300 0.076 0.000 1.100 246 R CA 0.683 56.810 56.100 0.046 0.000 0.980 246 R CB -0.287 30.032 30.300 0.032 0.000 0.875 246 R HN 0.475 nan 8.270 nan 0.000 0.445 247 Q N 1.293 121.145 119.800 0.087 0.000 2.133 247 Q HA -0.169 4.171 4.340 -0.001 0.000 0.208 247 Q C 2.033 178.170 176.000 0.229 0.000 0.991 247 Q CA 2.362 58.253 55.803 0.147 0.000 0.867 247 Q CB -0.023 28.797 28.738 0.136 0.000 0.911 247 Q HN 0.372 nan 8.270 nan 0.000 0.417 248 V N -0.915 119.068 119.914 0.115 0.000 2.809 248 V HA -0.141 3.979 4.120 -0.001 0.000 0.256 248 V C 1.725 177.791 176.094 -0.046 0.000 1.080 248 V CA 2.033 64.312 62.300 -0.036 0.000 1.102 248 V CB -0.667 31.102 31.823 -0.091 0.000 0.705 248 V HN 0.427 nan 8.190 nan 0.000 0.475 249 K N -0.486 119.948 120.400 0.056 0.000 2.413 249 K HA 0.436 4.756 4.320 -0.001 0.000 0.204 249 K C 0.262 176.929 176.600 0.112 0.000 1.041 249 K CA -0.275 56.051 56.287 0.066 0.000 1.082 249 K CB 0.452 32.976 32.500 0.041 0.000 0.871 249 K HN 0.567 nan 8.250 nan 0.000 0.535 250 E N 1.489 121.786 120.200 0.161 0.000 2.320 250 E HA 0.358 4.707 4.350 -0.001 0.000 0.264 250 E C -2.806 173.911 176.600 0.194 0.000 0.923 250 E CA -2.935 53.555 56.400 0.150 0.000 0.796 250 E CB 1.863 31.622 29.700 0.099 0.000 1.262 250 E HN -0.086 nan 8.360 nan 0.000 0.428 251 P HA -0.028 nan 4.420 nan 0.000 0.265 251 P C -0.703 176.649 177.300 0.086 0.000 1.193 251 P CA 0.001 63.206 63.100 0.174 0.000 0.765 251 P CB 0.378 32.282 31.700 0.339 0.000 0.823 252 V N 5.790 125.684 119.914 -0.033 0.000 2.427 252 V HA 0.142 4.262 4.120 -0.001 0.000 0.268 252 V C 1.106 177.238 176.094 0.063 0.000 1.046 252 V CA 0.140 62.406 62.300 -0.056 0.000 0.970 252 V CB -0.152 31.540 31.823 -0.218 0.000 1.001 252 V HN 0.413 nan 8.190 nan 0.000 0.476 253 R N 4.194 124.698 120.500 0.008 0.000 2.666 253 R HA 0.262 4.601 4.340 -0.001 0.000 0.275 253 R C 0.527 176.759 176.300 -0.113 0.000 1.266 253 R CA -0.267 55.761 56.100 -0.119 0.000 1.401 253 R CB 0.397 30.529 30.300 -0.280 0.000 1.145 253 R HN 0.789 nan 8.270 nan 0.000 0.581 254 F N 1.599 121.451 119.950 -0.163 0.000 2.098 254 F HA -0.241 4.286 4.527 -0.000 0.000 0.294 254 F C 1.940 177.704 175.800 -0.061 0.000 1.107 254 F CA 1.403 59.359 58.000 -0.072 0.000 1.234 254 F CB 0.077 39.069 39.000 -0.014 0.000 1.002 254 F HN 0.475 nan 8.300 nan 0.000 0.472 255 Y N -0.391 119.890 120.300 -0.031 0.000 2.293 255 Y HA -0.057 4.493 4.550 -0.001 0.000 0.291 255 Y C 2.002 177.803 175.900 -0.164 0.000 1.137 255 Y CA 1.229 59.250 58.100 -0.133 0.000 1.202 255 Y CB -1.381 37.066 38.460 -0.023 0.000 0.990 255 Y HN 0.133 nan 8.280 nan 0.000 0.537 256 E N 0.907 120.912 120.200 -0.324 0.000 2.077 256 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 256 E C 2.288 178.790 176.600 -0.165 0.000 0.989 256 E CA 1.470 57.749 56.400 -0.201 0.000 0.800 256 E CB -0.145 29.364 29.700 -0.318 0.000 0.746 256 E HN 0.509 nan 8.360 nan 0.000 0.452 257 S N 0.767 116.332 115.700 -0.225 0.000 2.368 257 S HA -0.129 4.341 4.470 -0.001 0.000 0.225 257 S C 1.912 176.400 174.600 -0.188 0.000 1.030 257 S CA 0.717 58.801 58.200 -0.194 0.000 0.999 257 S CB -0.077 63.002 63.200 -0.201 0.000 0.844 257 S HN 0.201 nan 8.310 nan 0.000 0.459 258 I N 1.816 122.203 120.570 -0.306 0.000 2.315 258 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 258 I C 2.647 178.744 176.117 -0.033 0.000 1.117 258 I CA 1.281 62.450 61.300 -0.219 0.000 1.404 258 I CB -2.021 35.745 38.000 -0.389 0.000 1.071 258 I HN 0.346 nan 8.210 nan 0.000 0.419 259 G N 0.771 109.550 108.800 -0.035 0.000 2.418 259 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.217 259 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.217 259 G C 1.862 176.767 174.900 0.008 0.000 1.158 259 G CA 0.860 45.965 45.100 0.009 0.000 0.771 259 G HN 0.259 nan 8.290 nan 0.000 0.545 260 V N 1.198 121.101 119.914 -0.018 0.000 2.332 260 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 260 V C 2.929 179.027 176.094 0.006 0.000 1.055 260 V CA 2.331 64.619 62.300 -0.019 0.000 1.038 260 V CB -0.434 31.362 31.823 -0.046 0.000 0.651 260 V HN 0.410 nan 8.190 nan 0.000 0.450 261 M N -0.911 118.714 119.600 0.041 0.000 2.132 261 M HA -0.215 4.264 4.480 -0.001 0.000 0.263 261 M C 2.335 178.684 176.300 0.083 0.000 1.065 261 M CA 1.829 57.174 55.300 0.076 0.000 1.122 261 M CB -0.566 32.143 32.600 0.181 0.000 1.365 261 M HN 0.336 nan 8.290 nan 0.000 0.411 262 Q N 0.201 120.086 119.800 0.142 0.000 2.096 262 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 262 Q C 2.014 178.044 176.000 0.049 0.000 0.982 262 Q CA 1.089 56.961 55.803 0.116 0.000 0.850 262 Q CB -0.282 28.537 28.738 0.134 0.000 0.901 262 Q HN 0.473 nan 8.270 nan 0.000 0.422 263 E N 0.644 120.863 120.200 0.032 0.000 2.160 263 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 263 E C 1.628 178.228 176.600 -0.001 0.000 0.991 263 E CA 1.087 57.493 56.400 0.010 0.000 0.810 263 E CB -0.115 29.586 29.700 0.001 0.000 0.742 263 E HN 0.328 nan 8.360 nan 0.000 0.466 264 A N 0.053 122.870 122.820 -0.005 0.000 2.252 264 A HA 0.227 4.547 4.320 -0.001 0.000 0.207 264 A C 1.534 179.105 177.584 -0.022 0.000 1.194 264 A CA 0.972 52.998 52.037 -0.019 0.000 0.809 264 A CB -0.450 18.532 19.000 -0.029 0.000 0.814 264 A HN 0.261 nan 8.150 nan 0.000 0.482 265 G N -0.375 108.417 108.800 -0.013 0.000 2.147 265 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 265 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 265 G C 0.146 175.023 174.900 -0.039 0.000 1.005 265 G CA 0.295 45.385 45.100 -0.015 0.000 0.713 265 G HN 1.520 nan 8.290 nan 0.000 0.515 266 I N -0.023 120.507 120.570 -0.067 0.000 2.441 266 I HA 0.687 4.856 4.170 -0.001 0.000 0.287 266 I C 1.110 177.115 176.117 -0.188 0.000 1.049 266 I CA 0.520 61.721 61.300 -0.164 0.000 1.381 266 I CB 1.415 39.252 38.000 -0.271 0.000 1.409 266 I HN 0.311 nan 8.210 nan 0.000 0.523 267 S N 3.916 119.528 115.700 -0.146 0.000 2.468 267 S HA 0.178 4.648 4.470 -0.001 0.000 0.226 267 S C 0.739 175.333 174.600 -0.010 0.000 1.051 267 S CA -0.080 58.104 58.200 -0.025 0.000 0.943 267 S CB -0.457 62.786 63.200 0.073 0.000 0.810 267 S HN 0.806 nan 8.310 nan 0.000 0.509 268 N N 0.128 118.757 118.700 -0.118 0.000 2.372 268 N HA 0.482 5.221 4.740 -0.001 0.000 0.291 268 N C -2.099 173.308 175.510 -0.170 0.000 1.024 268 N CA -0.436 52.620 53.050 0.010 0.000 0.873 268 N CB 1.044 39.566 38.487 0.060 0.000 1.206 268 N HN 0.151 nan 8.380 nan 0.000 0.486 269 F N 3.234 123.283 119.950 0.165 0.000 2.467 269 F HA 0.528 5.054 4.527 -0.001 0.000 0.336 269 F C 0.256 176.131 175.800 0.125 0.000 1.123 269 F CA -0.659 57.436 58.000 0.157 0.000 0.964 269 F CB 1.482 40.568 39.000 0.142 0.000 1.136 269 F HN 0.191 nan 8.300 nan 0.000 0.447 270 I N 2.691 123.423 120.570 0.270 0.000 2.382 270 I HA 0.216 4.386 4.170 -0.001 0.000 0.286 270 I C -0.410 175.673 176.117 -0.056 0.000 1.002 270 I CA -0.573 60.734 61.300 0.012 0.000 1.135 270 I CB 1.712 39.556 38.000 -0.260 0.000 1.288 270 I HN 0.610 nan 8.210 nan 0.000 0.448 271 E N 7.281 127.477 120.200 -0.007 0.000 2.229 271 E HA 0.292 4.641 4.350 -0.001 0.000 0.283 271 E C -0.836 175.676 176.600 -0.146 0.000 1.030 271 E CA -0.687 55.695 56.400 -0.030 0.000 0.836 271 E CB 0.956 30.684 29.700 0.047 0.000 1.068 271 E HN 0.367 nan 8.360 nan 0.000 0.401 272 I N 4.451 124.852 120.570 -0.282 0.000 2.342 272 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 272 I C 1.144 177.224 176.117 -0.062 0.000 1.010 272 I CA -0.164 60.958 61.300 -0.296 0.000 1.308 272 I CB 0.441 38.070 38.000 -0.618 0.000 1.400 272 I HN 0.650 nan 8.210 nan 0.000 0.488 273 G N 8.084 116.906 108.800 0.038 0.000 2.611 273 G HA2 0.377 4.336 3.960 -0.001 0.000 0.273 273 G HA3 0.377 4.336 3.960 -0.001 0.000 0.273 273 G C -2.510 172.462 174.900 0.121 0.000 1.305 273 G CA -0.702 44.462 45.100 0.106 0.000 1.010 273 G HN 0.426 nan 8.290 nan 0.000 0.509 274 P HA 0.385 nan 4.420 nan 0.000 0.274 274 P C 0.515 177.897 177.300 0.137 0.000 1.231 274 P CA 1.057 64.240 63.100 0.138 0.000 0.790 274 P CB 0.833 32.552 31.700 0.032 0.000 0.951 275 G N 1.828 110.732 108.800 0.172 0.000 2.795 275 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.664 275 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.664 275 G C -0.339 174.480 174.900 -0.136 0.000 1.381 275 G CA 0.073 45.185 45.100 0.019 0.000 0.853 275 G HN 0.830 nan 8.290 nan 0.000 0.545 276 K N -0.661 119.576 120.400 -0.271 0.000 2.972 276 K HA 0.570 4.890 4.320 -0.001 0.000 0.209 276 K C 1.175 177.570 176.600 -0.342 0.000 1.128 276 K CA 0.173 56.209 56.287 -0.418 0.000 1.024 276 K CB 0.743 32.776 32.500 -0.777 0.000 0.754 276 K HN 0.368 nan 8.250 nan 0.000 0.454 277 V N 1.111 120.828 119.914 -0.329 0.000 2.307 277 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 277 V C 2.154 177.773 176.094 -0.792 0.000 1.045 277 V CA 1.480 63.463 62.300 -0.528 0.000 1.024 277 V CB -0.461 31.094 31.823 -0.448 0.000 0.651 277 V HN 0.434 nan 8.190 nan 0.000 0.449 278 L N -0.087 120.834 121.223 -0.502 0.000 2.046 278 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 278 L C 2.654 179.447 176.870 -0.129 0.000 1.077 278 L CA 1.547 56.167 54.840 -0.367 0.000 0.747 278 L CB -0.872 41.132 42.059 -0.092 0.000 0.896 278 L HN 0.300 nan 8.230 nan 0.000 0.432 279 S N 0.606 116.237 115.700 -0.115 0.000 2.365 279 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 279 S C 2.127 176.695 174.600 -0.054 0.000 1.039 279 S CA 1.444 59.621 58.200 -0.039 0.000 1.033 279 S CB -0.925 62.255 63.200 -0.033 0.000 0.887 279 S HN 0.620 nan 8.310 nan 0.000 0.447 280 G N 0.835 109.536 108.800 -0.166 0.000 2.469 280 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 280 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 280 G C 1.196 176.127 174.900 0.051 0.000 1.150 280 G CA 0.838 45.868 45.100 -0.117 0.000 0.763 280 G HN 0.553 nan 8.290 nan 0.000 0.561 281 F N 0.098 120.049 119.950 0.002 0.000 2.084 281 F HA -0.088 4.438 4.527 -0.001 0.000 0.296 281 F C 2.859 178.733 175.800 0.122 0.000 1.111 281 F CA 0.405 58.452 58.000 0.077 0.000 1.224 281 F CB -0.304 38.746 39.000 0.084 0.000 0.991 281 F HN -0.038 nan 8.300 nan 0.000 0.471 282 V N 0.023 120.115 119.914 0.296 0.000 2.626 282 V HA -0.243 3.876 4.120 -0.001 0.000 0.252 282 V C 2.307 178.409 176.094 0.014 0.000 1.067 282 V CA 1.422 63.760 62.300 0.064 0.000 1.081 282 V CB -0.552 31.180 31.823 -0.150 0.000 0.686 282 V HN 0.235 nan 8.190 nan 0.000 0.468 283 K N 0.320 120.750 120.400 0.050 0.000 2.097 283 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 283 K C 2.165 178.788 176.600 0.038 0.000 1.050 283 K CA 1.058 57.367 56.287 0.037 0.000 0.938 283 K CB -0.029 32.494 32.500 0.039 0.000 0.718 283 K HN 0.430 nan 8.250 nan 0.000 0.442 284 K N 0.368 120.807 120.400 0.064 0.000 2.044 284 K HA -0.026 4.294 4.320 -0.001 0.000 0.204 284 K C 2.332 178.943 176.600 0.018 0.000 1.049 284 K CA 0.755 57.070 56.287 0.046 0.000 0.945 284 K CB -0.315 32.228 32.500 0.071 0.000 0.724 284 K HN 0.110 nan 8.250 nan 0.000 0.440 285 I N 1.258 121.846 120.570 0.030 0.000 2.163 285 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 285 I C 0.596 176.701 176.117 -0.021 0.000 1.085 285 I CA 1.292 62.587 61.300 -0.008 0.000 1.347 285 I CB -0.055 37.947 38.000 0.003 0.000 1.044 285 I HN 0.129 nan 8.210 nan 0.000 0.408 286 D N -0.267 120.122 120.400 -0.020 0.000 2.337 286 D HA 0.021 4.660 4.640 -0.001 0.000 0.238 286 D C 0.910 177.206 176.300 -0.008 0.000 1.331 286 D CA -0.352 53.640 54.000 -0.014 0.000 0.967 286 D CB 0.730 41.525 40.800 -0.007 0.000 1.382 286 D HN 0.157 nan 8.370 nan 0.000 0.549 287 Q N 1.717 121.516 119.800 -0.002 0.000 2.308 287 Q HA -0.185 4.154 4.340 -0.001 0.000 0.209 287 Q C 0.929 176.924 176.000 -0.010 0.000 0.985 287 Q CA 1.975 57.780 55.803 0.003 0.000 0.881 287 Q CB -0.777 27.964 28.738 0.006 0.000 0.917 287 Q HN 0.441 nan 8.270 nan 0.000 0.443 288 T N -2.332 112.206 114.554 -0.026 0.000 3.088 288 T HA 0.428 4.777 4.350 -0.001 0.000 0.259 288 T C 0.873 175.482 174.700 -0.153 0.000 1.122 288 T CA 0.242 62.299 62.100 -0.071 0.000 1.095 288 T CB -0.042 68.791 68.868 -0.059 0.000 0.930 288 T HN 0.455 nan 8.240 nan 0.000 0.508 289 A N 2.316 125.102 122.820 -0.057 0.000 2.477 289 A HA 0.343 4.663 4.320 -0.001 0.000 0.246 289 A C -0.011 177.580 177.584 0.012 0.000 1.078 289 A CA -0.490 51.556 52.037 0.016 0.000 0.770 289 A CB -0.112 19.005 19.000 0.194 0.000 1.011 289 A HN 0.600 nan 8.150 nan 0.000 0.494 290 H N 1.388 120.584 119.070 0.211 0.000 2.767 290 H HA 0.416 4.972 4.556 -0.001 0.000 0.316 290 H C -0.576 174.893 175.328 0.234 0.000 1.059 290 H CA 0.172 56.322 56.048 0.171 0.000 1.461 290 H CB 1.030 30.862 29.762 0.117 0.000 1.475 290 H HN 0.512 nan 8.280 nan 0.000 0.531 291 L N 2.296 123.697 121.223 0.295 0.000 2.434 291 L HA 0.712 5.051 4.340 -0.001 0.000 0.260 291 L C -1.369 175.603 176.870 0.170 0.000 0.983 291 L CA -0.560 54.432 54.840 0.252 0.000 0.820 291 L CB 2.056 44.236 42.059 0.202 0.000 1.361 291 L HN 0.763 nan 8.230 nan 0.000 0.410 292 A N 1.605 124.510 122.820 0.140 0.000 2.605 292 A HA 0.777 5.097 4.320 -0.001 0.000 0.294 292 A C -1.975 175.645 177.584 0.059 0.000 1.062 292 A CA -0.254 51.808 52.037 0.042 0.000 0.682 292 A CB 1.219 20.207 19.000 -0.021 0.000 1.278 292 A HN 1.179 nan 8.150 nan 0.000 0.410 293 H N -1.767 117.277 119.070 -0.043 0.000 2.821 293 H HA 0.838 5.393 4.556 -0.001 0.000 0.373 293 H C -1.517 173.761 175.328 -0.083 0.000 1.165 293 H CA -1.273 54.731 56.048 -0.073 0.000 1.154 293 H CB 1.787 31.523 29.762 -0.044 0.000 1.765 293 H HN 0.493 nan 8.280 nan 0.000 0.549 294 V N 2.401 122.294 119.914 -0.035 0.000 2.482 294 V HA 0.205 4.325 4.120 -0.001 0.000 0.295 294 V C 0.183 176.367 176.094 0.149 0.000 1.026 294 V CA -0.257 62.032 62.300 -0.019 0.000 0.856 294 V CB 1.189 32.922 31.823 -0.150 0.000 1.001 294 V HN 1.107 nan 8.190 nan 0.000 0.424 295 E N 2.280 122.625 120.200 0.242 0.000 2.603 295 E HA 0.251 4.601 4.350 -0.001 0.000 0.224 295 E C -0.269 176.418 176.600 0.145 0.000 0.896 295 E CA -0.166 56.391 56.400 0.262 0.000 1.224 295 E CB 1.031 30.883 29.700 0.252 0.000 1.206 295 E HN 0.713 nan 8.360 nan 0.000 0.576 296 D N -0.550 119.869 120.400 0.033 0.000 2.768 296 D HA -0.004 4.635 4.640 -0.001 0.000 0.327 296 D C 0.607 176.802 176.300 -0.174 0.000 1.302 296 D CA -0.634 53.121 54.000 -0.409 0.000 0.897 296 D CB 0.752 41.450 40.800 -0.171 0.000 1.420 296 D HN -0.146 nan 8.370 nan 0.000 0.494 297 Q N 0.131 119.814 119.800 -0.194 0.000 2.050 297 Q HA 0.052 4.391 4.340 -0.001 0.000 0.202 297 Q C 1.994 178.060 176.000 0.111 0.000 0.980 297 Q CA 2.920 58.797 55.803 0.123 0.000 0.840 297 Q CB -0.797 27.999 28.738 0.096 0.000 0.898 297 Q HN 0.587 nan 8.270 nan 0.000 0.424 298 A N -0.094 122.746 122.820 0.034 0.000 1.865 298 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 298 A C 2.261 179.849 177.584 0.007 0.000 1.191 298 A CA 2.566 54.615 52.037 0.020 0.000 0.623 298 A CB -1.218 17.782 19.000 -0.001 0.000 0.826 298 A HN 0.600 nan 8.150 nan 0.000 0.444 299 S N -0.242 115.455 115.700 -0.006 0.000 2.419 299 S HA -0.077 4.392 4.470 -0.001 0.000 0.233 299 S C 1.900 176.463 174.600 -0.062 0.000 1.016 299 S CA 1.181 59.326 58.200 -0.092 0.000 0.974 299 S CB -0.597 62.511 63.200 -0.154 0.000 0.786 299 S HN 0.467 nan 8.310 nan 0.000 0.492 300 L N 1.513 122.772 121.223 0.060 0.000 2.027 300 L HA -0.044 4.295 4.340 -0.001 0.000 0.206 300 L C 2.451 179.318 176.870 -0.005 0.000 1.074 300 L CA 1.629 56.486 54.840 0.028 0.000 0.745 300 L CB -0.703 41.451 42.059 0.159 0.000 0.898 300 L HN 0.284 nan 8.230 nan 0.000 0.433 301 V N 0.605 120.543 119.914 0.040 0.000 2.295 301 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 301 V C 2.942 179.038 176.094 0.004 0.000 1.049 301 V CA 1.636 63.956 62.300 0.033 0.000 1.024 301 V CB -1.094 30.758 31.823 0.048 0.000 0.648 301 V HN 0.591 nan 8.190 nan 0.000 0.447 302 A N -0.398 122.410 122.820 -0.021 0.000 1.986 302 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 302 A C 2.268 179.826 177.584 -0.043 0.000 1.171 302 A CA 2.069 54.084 52.037 -0.037 0.000 0.640 302 A CB -0.474 18.485 19.000 -0.068 0.000 0.811 302 A HN 0.461 nan 8.150 nan 0.000 0.451 303 L N -0.581 120.598 121.223 -0.073 0.000 2.049 303 L HA -0.019 4.321 4.340 -0.001 0.000 0.203 303 L C 2.336 179.213 176.870 0.011 0.000 1.074 303 L CA 1.614 56.404 54.840 -0.083 0.000 0.749 303 L CB -0.711 41.215 42.059 -0.223 0.000 0.907 303 L HN 0.428 nan 8.230 nan 0.000 0.439 304 L N 0.599 121.833 121.223 0.017 0.000 2.127 304 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 304 L C 2.567 179.487 176.870 0.084 0.000 1.089 304 L CA 1.616 56.517 54.840 0.103 0.000 0.757 304 L CB -0.573 41.532 42.059 0.078 0.000 0.899 304 L HN 0.472 nan 8.230 nan 0.000 0.434 305 E N 0.590 120.819 120.200 0.048 0.000 2.472 305 E HA -0.203 4.147 4.350 -0.001 0.000 0.200 305 E C 1.464 178.084 176.600 0.034 0.000 1.046 305 E CA 0.762 57.184 56.400 0.036 0.000 0.871 305 E CB -0.093 29.621 29.700 0.024 0.000 0.806 305 E HN 0.501 nan 8.360 nan 0.000 0.533 306 K N 0.269 120.696 120.400 0.046 0.000 2.393 306 K HA 0.108 4.427 4.320 -0.001 0.000 0.193 306 K C 0.648 177.273 176.600 0.042 0.000 1.026 306 K CA -0.330 55.980 56.287 0.039 0.000 1.064 306 K CB 0.199 32.724 32.500 0.041 0.000 0.833 306 K HN 0.082 nan 8.250 nan 0.000 0.521 307 L N 0.000 121.258 121.223 0.059 0.000 2.949 307 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 307 L CA 0.000 54.855 54.840 0.024 0.000 0.813 307 L CB 0.000 42.090 42.059 0.052 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502