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 3h55_1_B DATA FIRST_RESID 18 DATA SEQUENCE LDNGLLQTPP MGWLAWERFR cNINcDEDPK NcISEQLFME MADRMAQDGW DATA SEQUENCE RDMGYTYLNI DDcWIGGRDA SGRLMPDPKR FPHGIPFLAD YVHSLGLKLG DATA SEQUENCE IYADMGNFTc MGYPGTTLDK VVQDAQTFAE WKVDMLKLDG cFSTPEERAQ DATA SEQUENCE GYPKMAAALN ATGRPIAFSc SWPAYEGGLP PRVQYSLLAD IcNLWRNYDD DATA SEQUENCE IQDSWWSVLS ILNWFVEHQD ILQPVAGPGH WNDPDMLLIG NFGLSLEQSR DATA SEQUENCE AQMALWTVLA APLLMSTDLR TISAQNMDIL QNPLMIKINQ DPLGIQGRRI DATA SEQUENCE HKEKSLIEVY MRPLSNKASA LVFFSCRTDM PYRYHSSLGQ LNFTGSVIYE DATA SEQUENCE AQDVYSGDII SGLRDETNFT VIINPSGVVM WYLYPIK 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.960 176.870 0.150 0.000 1.165 18 L CA 0.000 54.952 54.840 0.187 0.000 0.813 18 L CB 0.000 42.204 42.059 0.242 0.000 0.961 19 D N 2.448 122.918 120.400 0.117 0.000 2.994 19 D HA 0.212 4.851 4.640 -0.002 0.000 0.240 19 D C 0.531 176.884 176.300 0.088 0.000 1.195 19 D CA 0.239 54.295 54.000 0.094 0.000 0.957 19 D CB 0.113 40.956 40.800 0.071 0.000 1.105 19 D HN 0.572 nan 8.370 nan 0.000 0.477 20 N N 0.083 118.844 118.700 0.103 0.000 2.204 20 N HA 0.140 4.879 4.740 -0.002 0.000 0.219 20 N C 1.361 176.926 175.510 0.091 0.000 1.151 20 N CA 0.146 53.254 53.050 0.095 0.000 0.867 20 N CB 0.286 38.840 38.487 0.111 0.000 1.043 20 N HN 0.156 nan 8.380 nan 0.000 0.516 21 G N 0.059 108.912 108.800 0.088 0.000 2.189 21 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.267 21 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.267 21 G C -0.354 174.607 174.900 0.103 0.000 0.975 21 G CA 0.682 45.833 45.100 0.084 0.000 0.644 21 G HN 0.372 nan 8.290 nan 0.000 0.537 22 L N -0.138 121.161 121.223 0.127 0.000 2.334 22 L HA 0.659 4.998 4.340 -0.002 0.000 0.270 22 L C 1.462 178.444 176.870 0.186 0.000 1.018 22 L CA -1.213 53.723 54.840 0.160 0.000 0.811 22 L CB 1.403 43.571 42.059 0.183 0.000 1.271 22 L HN 0.146 nan 8.230 nan 0.000 0.443 23 L N 1.642 123.001 121.223 0.226 0.000 3.660 23 L HA -0.251 4.088 4.340 -0.002 0.000 0.440 23 L C 1.062 178.166 176.870 0.390 0.000 1.262 23 L CA -0.233 54.793 54.840 0.311 0.000 0.837 23 L CB -1.087 41.183 42.059 0.351 0.000 1.689 23 L HN 0.828 nan 8.230 nan 0.000 0.890 24 Q N -0.307 119.648 119.800 0.258 0.000 2.291 24 Q HA -0.050 4.289 4.340 -0.002 0.000 0.206 24 Q C 1.340 177.583 176.000 0.405 0.000 0.976 24 Q CA 1.815 57.760 55.803 0.237 0.000 0.875 24 Q CB -0.135 28.688 28.738 0.141 0.000 0.927 24 Q HN 0.858 nan 8.270 nan 0.000 0.450 25 T N -2.882 111.873 114.554 0.335 0.000 2.930 25 T HA 0.572 4.921 4.350 -0.002 0.000 0.290 25 T C -2.857 171.714 174.700 -0.214 0.000 1.052 25 T CA -2.585 59.591 62.100 0.127 0.000 1.017 25 T CB 2.356 71.212 68.868 -0.020 0.000 1.137 25 T HN -0.284 nan 8.240 nan 0.000 0.511 26 P HA 0.202 nan 4.420 nan 0.000 0.266 26 P C -2.385 174.660 177.300 -0.425 0.000 1.195 26 P CA -0.884 61.523 63.100 -1.154 0.000 0.768 26 P CB -0.441 30.611 31.700 -1.081 0.000 0.838 27 P HA 0.134 nan 4.420 nan 0.000 0.271 27 P C -0.704 176.574 177.300 -0.037 0.000 1.216 27 P CA 0.532 63.590 63.100 -0.070 0.000 0.776 27 P CB 0.542 32.137 31.700 -0.175 0.000 0.881 28 M N 1.825 121.475 119.600 0.084 0.000 2.393 28 M HA 0.696 5.175 4.480 -0.002 0.000 0.316 28 M C 0.492 176.975 176.300 0.304 0.000 1.087 28 M CA 0.000 55.330 55.300 0.050 0.000 0.937 28 M CB 2.685 35.112 32.600 -0.288 0.000 1.668 28 M HN 0.639 nan 8.290 nan 0.000 0.438 29 G N 1.428 110.499 108.800 0.452 0.000 2.441 29 G HA2 0.345 4.304 3.960 -0.002 0.000 0.225 29 G HA3 0.345 4.304 3.960 -0.002 0.000 0.225 29 G C -2.884 172.281 174.900 0.443 0.000 1.200 29 G CA -0.668 44.737 45.100 0.509 0.000 0.947 29 G HN 0.723 nan 8.290 nan 0.000 0.484 30 W N 0.209 121.610 121.300 0.167 0.000 3.097 30 W HA 0.802 5.460 4.660 -0.002 0.000 0.335 30 W C -1.664 174.948 176.519 0.154 0.000 1.114 30 W CA -0.822 56.570 57.345 0.078 0.000 1.231 30 W CB 1.721 31.169 29.460 -0.020 0.000 1.388 30 W HN 0.493 nan 8.180 nan 0.000 0.485 31 L N 5.320 126.280 121.223 -0.439 0.000 2.365 31 L HA 0.597 4.936 4.340 -0.002 0.000 0.273 31 L C 0.937 177.267 176.870 -0.899 0.000 1.000 31 L CA -0.242 54.391 54.840 -0.344 0.000 0.819 31 L CB 2.282 44.282 42.059 -0.098 0.000 1.284 31 L HN 0.766 nan 8.230 nan 0.000 0.418 32 A N 4.983 127.519 122.820 -0.475 0.000 2.014 32 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 32 A C 1.728 179.312 177.584 0.000 0.000 1.163 32 A CA 0.840 52.692 52.037 -0.309 0.000 0.652 32 A CB -0.501 18.697 19.000 0.330 0.000 0.808 32 A HN 0.999 nan 8.150 nan 0.000 0.449 33 W N 0.834 122.064 121.300 -0.116 0.000 2.352 33 W HA -0.171 4.488 4.660 -0.001 0.000 0.322 33 W C 2.025 178.510 176.519 -0.056 0.000 1.208 33 W CA 2.006 59.327 57.345 -0.042 0.000 1.286 33 W CB -0.198 29.244 29.460 -0.030 0.000 1.167 33 W HN 0.432 nan 8.180 nan 0.000 0.469 34 E N 0.828 120.938 120.200 -0.150 0.000 2.070 34 E HA -0.286 4.063 4.350 -0.002 0.000 0.197 34 E C 2.127 178.512 176.600 -0.358 0.000 1.004 34 E CA 1.823 58.070 56.400 -0.256 0.000 0.805 34 E CB -0.312 29.329 29.700 -0.099 0.000 0.744 34 E HN 0.114 nan 8.360 nan 0.000 0.451 35 R N -0.974 119.299 120.500 -0.379 0.000 2.112 35 R HA 0.021 4.360 4.340 -0.002 0.000 0.216 35 R C 1.884 177.772 176.300 -0.687 0.000 1.080 35 R CA 1.114 56.886 56.100 -0.547 0.000 0.996 35 R CB -0.419 29.442 30.300 -0.732 0.000 0.902 35 R HN 0.133 nan 8.270 nan 0.000 0.449 36 F N 0.351 120.190 119.950 -0.185 0.000 2.717 36 F HA 0.382 4.907 4.527 -0.002 0.000 0.297 36 F C 0.936 176.594 175.800 -0.238 0.000 1.113 36 F CA -0.330 57.587 58.000 -0.138 0.000 1.319 36 F CB 0.263 39.237 39.000 -0.042 0.000 1.097 36 F HN -0.183 nan 8.300 nan 0.000 0.595 37 R N -0.358 119.902 120.500 -0.399 0.000 3.726 37 R HA -0.345 3.994 4.340 -0.002 0.000 0.510 37 R C 0.618 176.736 176.300 -0.304 0.000 0.241 37 R CA 1.420 56.958 56.100 -0.937 0.000 1.592 37 R CB -1.893 27.932 30.300 -0.792 0.000 0.955 37 R HN 0.295 nan 8.270 nan 0.000 0.585 38 c N 3.041 121.569 118.600 -0.119 0.000 2.361 38 c HA 0.226 4.795 4.570 -0.002 0.000 0.336 38 c C 0.228 174.400 174.090 0.136 0.000 1.406 38 c CA -0.575 55.863 56.329 0.182 0.000 1.763 38 c CB -2.071 40.636 42.510 0.327 0.000 2.761 38 c HN 0.342 nan 8.230 nan 0.000 0.566 39 N N 1.790 120.550 118.700 0.099 0.000 2.402 39 N HA 0.180 4.919 4.740 -0.002 0.000 0.252 39 N C 0.715 176.295 175.510 0.116 0.000 1.118 39 N CA -0.057 53.050 53.050 0.095 0.000 0.945 39 N CB 0.344 38.883 38.487 0.086 0.000 1.147 39 N HN 0.721 nan 8.380 nan 0.000 0.495 40 I N -0.385 120.259 120.570 0.124 0.000 4.082 40 I HA 0.370 4.539 4.170 -0.002 0.000 0.337 40 I C 0.264 176.437 176.117 0.093 0.000 1.352 40 I CA -0.448 60.934 61.300 0.137 0.000 1.097 40 I CB -0.016 38.106 38.000 0.202 0.000 1.048 40 I HN 0.119 nan 8.210 nan 0.000 0.393 41 N N 1.750 120.491 118.700 0.069 0.000 2.739 41 N HA 0.145 4.884 4.740 -0.002 0.000 0.266 41 N C 0.566 176.093 175.510 0.029 0.000 1.168 41 N CA -0.108 52.970 53.050 0.046 0.000 1.055 41 N CB 0.215 38.725 38.487 0.038 0.000 1.393 41 N HN 0.347 nan 8.380 nan 0.000 0.514 42 c N 0.876 119.490 118.600 0.022 0.000 2.539 42 c HA 0.092 4.661 4.570 -0.002 0.000 0.268 42 c C 1.800 175.889 174.090 -0.002 0.000 1.395 42 c CA -0.273 56.057 56.329 0.001 0.000 1.757 42 c CB -0.323 42.180 42.510 -0.013 0.000 1.851 42 c HN 0.611 nan 8.230 nan 0.000 0.545 43 D N 1.229 121.632 120.400 0.006 0.000 2.117 43 D HA -0.093 4.546 4.640 -0.002 0.000 0.198 43 D C 2.014 178.315 176.300 0.002 0.000 0.982 43 D CA 1.279 55.281 54.000 0.003 0.000 0.828 43 D CB -0.233 40.571 40.800 0.007 0.000 0.967 43 D HN 0.605 nan 8.370 nan 0.000 0.464 44 E N -0.452 119.752 120.200 0.006 0.000 2.340 44 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 44 E C 0.062 176.665 176.600 0.006 0.000 0.996 44 E CA 0.307 56.711 56.400 0.006 0.000 0.869 44 E CB 0.620 30.325 29.700 0.008 0.000 0.835 44 E HN -0.030 nan 8.360 nan 0.000 0.493 45 D N -0.251 120.153 120.400 0.007 0.000 2.772 45 D HA 0.083 4.722 4.640 -0.002 0.000 0.326 45 D C -1.996 174.302 176.300 -0.004 0.000 1.207 45 D CA -1.789 52.217 54.000 0.009 0.000 0.777 45 D CB 0.788 41.602 40.800 0.023 0.000 1.169 45 D HN -0.097 nan 8.370 nan 0.000 0.506 46 P HA -0.104 nan 4.420 nan 0.000 0.222 46 P C 1.201 178.465 177.300 -0.060 0.000 1.147 46 P CA 0.597 63.675 63.100 -0.037 0.000 0.790 46 P CB 0.702 32.382 31.700 -0.033 0.000 0.780 47 K N -0.447 119.927 120.400 -0.044 0.000 2.356 47 K HA 0.107 4.426 4.320 -0.002 0.000 0.195 47 K C 1.334 177.885 176.600 -0.082 0.000 1.037 47 K CA 0.568 56.819 56.287 -0.061 0.000 1.014 47 K CB -0.095 32.389 32.500 -0.026 0.000 0.815 47 K HN 0.008 nan 8.250 nan 0.000 0.507 48 N N -0.670 118.007 118.700 -0.038 0.000 2.159 48 N HA 0.045 4.784 4.740 -0.002 0.000 0.217 48 N C -0.143 175.353 175.510 -0.023 0.000 1.223 48 N CA 0.081 53.138 53.050 0.011 0.000 0.896 48 N CB 0.394 39.001 38.487 0.201 0.000 1.064 48 N HN 0.204 nan 8.380 nan 0.000 0.518 49 c N 0.922 119.488 118.600 -0.056 0.000 2.604 49 c HA 0.436 5.005 4.570 -0.002 0.000 0.396 49 c C 1.006 175.041 174.090 -0.091 0.000 1.282 49 c CA -1.289 55.024 56.329 -0.028 0.000 2.292 49 c CB -0.052 42.453 42.510 -0.008 0.000 2.633 49 c HN 0.103 nan 8.230 nan 0.000 0.620 50 I N 4.423 125.006 120.570 0.021 0.000 2.576 50 I HA 0.240 4.409 4.170 -0.002 0.000 0.288 50 I C 0.878 177.014 176.117 0.032 0.000 1.126 50 I CA 1.393 62.761 61.300 0.113 0.000 1.362 50 I CB -1.339 36.858 38.000 0.328 0.000 1.419 50 I HN 1.069 nan 8.210 nan 0.000 0.533 51 S N 3.838 119.437 115.700 -0.167 0.000 2.588 51 S HA 0.336 4.805 4.470 -0.002 0.000 0.269 51 S C 0.605 174.937 174.600 -0.447 0.000 1.157 51 S CA -0.721 57.126 58.200 -0.588 0.000 0.824 51 S CB 1.790 64.779 63.200 -0.350 0.000 1.126 51 S HN 0.624 nan 8.310 nan 0.000 0.464 52 E N 0.586 120.398 120.200 -0.647 0.000 2.153 52 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 52 E C 1.743 178.319 176.600 -0.041 0.000 0.988 52 E CA 1.207 57.556 56.400 -0.085 0.000 0.811 52 E CB -0.338 29.370 29.700 0.015 0.000 0.746 52 E HN 0.712 nan 8.360 nan 0.000 0.466 53 Q N 0.711 120.421 119.800 -0.151 0.000 2.030 53 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 53 Q C 2.353 178.233 176.000 -0.200 0.000 0.986 53 Q CA 1.614 57.322 55.803 -0.159 0.000 0.843 53 Q CB -0.176 28.469 28.738 -0.155 0.000 0.904 53 Q HN 0.409 nan 8.270 nan 0.000 0.420 54 L N 0.259 121.305 121.223 -0.294 0.000 1.997 54 L HA -0.219 4.120 4.340 -0.002 0.000 0.216 54 L C 2.062 178.636 176.870 -0.492 0.000 1.074 54 L CA 1.985 56.533 54.840 -0.486 0.000 0.763 54 L CB -0.684 40.939 42.059 -0.727 0.000 0.890 54 L HN 0.296 nan 8.230 nan 0.000 0.434 55 F N -1.243 118.602 119.950 -0.174 0.000 2.186 55 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 55 F C 2.386 178.106 175.800 -0.133 0.000 1.090 55 F CA 1.434 59.354 58.000 -0.132 0.000 1.307 55 F CB -0.631 38.389 39.000 0.034 0.000 1.019 55 F HN 0.054 nan 8.300 nan 0.000 0.489 56 M N -0.312 119.306 119.600 0.030 0.000 2.117 56 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 56 M C 2.070 178.366 176.300 -0.005 0.000 1.065 56 M CA 1.684 56.969 55.300 -0.025 0.000 1.114 56 M CB -0.493 31.922 32.600 -0.308 0.000 1.361 56 M HN 0.138 nan 8.290 nan 0.000 0.408 57 E N -0.124 120.006 120.200 -0.116 0.000 2.110 57 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 57 E C 2.057 178.545 176.600 -0.187 0.000 0.988 57 E CA 1.053 57.374 56.400 -0.132 0.000 0.804 57 E CB -0.008 29.591 29.700 -0.168 0.000 0.745 57 E HN 0.432 nan 8.360 nan 0.000 0.458 58 M N 0.209 119.609 119.600 -0.332 0.000 2.175 58 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 58 M C 2.452 178.562 176.300 -0.317 0.000 1.063 58 M CA 1.046 56.038 55.300 -0.513 0.000 1.119 58 M CB -1.010 30.944 32.600 -1.077 0.000 1.377 58 M HN 0.089 nan 8.290 nan 0.000 0.415 59 A N 0.772 123.503 122.820 -0.150 0.000 1.883 59 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 59 A C 1.883 179.456 177.584 -0.018 0.000 1.186 59 A CA 2.047 54.063 52.037 -0.035 0.000 0.624 59 A CB -0.804 18.249 19.000 0.090 0.000 0.822 59 A HN 0.412 nan 8.150 nan 0.000 0.444 60 D N -0.472 119.940 120.400 0.020 0.000 2.123 60 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 60 D C 2.160 178.469 176.300 0.015 0.000 0.992 60 D CA 1.066 55.078 54.000 0.020 0.000 0.833 60 D CB -0.343 40.485 40.800 0.046 0.000 0.954 60 D HN 0.311 nan 8.370 nan 0.000 0.455 61 R N 0.097 120.592 120.500 -0.008 0.000 2.081 61 R HA 0.016 4.355 4.340 -0.002 0.000 0.235 61 R C 2.447 178.867 176.300 0.200 0.000 1.131 61 R CA 0.614 56.749 56.100 0.058 0.000 0.960 61 R CB -0.558 29.733 30.300 -0.016 0.000 0.856 61 R HN 0.335 nan 8.270 nan 0.000 0.436 62 M N -0.010 119.650 119.600 0.099 0.000 2.159 62 M HA -0.093 4.386 4.480 -0.002 0.000 0.263 62 M C 2.421 178.851 176.300 0.215 0.000 1.063 62 M CA 1.753 57.185 55.300 0.220 0.000 1.110 62 M CB -0.308 32.323 32.600 0.053 0.000 1.374 62 M HN 0.159 nan 8.290 nan 0.000 0.411 63 A N -0.135 122.743 122.820 0.096 0.000 1.872 63 A HA -0.148 4.171 4.320 -0.002 0.000 0.214 63 A C 1.981 179.591 177.584 0.042 0.000 1.187 63 A CA 1.265 53.331 52.037 0.048 0.000 0.614 63 A CB -0.471 18.521 19.000 -0.013 0.000 0.826 63 A HN 0.523 nan 8.150 nan 0.000 0.442 64 Q N -0.812 119.015 119.800 0.046 0.000 2.212 64 Q HA -0.052 4.287 4.340 -0.002 0.000 0.199 64 Q C 0.286 176.287 176.000 0.002 0.000 0.950 64 Q CA 1.038 56.852 55.803 0.019 0.000 0.863 64 Q CB 0.142 28.890 28.738 0.017 0.000 0.944 64 Q HN 0.492 nan 8.270 nan 0.000 0.465 65 D N -1.200 119.215 120.400 0.025 0.000 2.388 65 D HA 0.162 4.801 4.640 -0.002 0.000 0.221 65 D C 0.742 176.842 176.300 -0.332 0.000 1.133 65 D CA 0.581 54.524 54.000 -0.096 0.000 0.831 65 D CB 0.880 41.686 40.800 0.010 0.000 0.962 65 D HN 0.340 nan 8.370 nan 0.000 0.502 66 G N 0.147 108.831 108.800 -0.193 0.000 2.195 66 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.246 66 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.246 66 G C 1.099 175.916 174.900 -0.138 0.000 0.984 66 G CA 0.133 45.109 45.100 -0.207 0.000 0.633 66 G HN 0.337 nan 8.290 nan 0.000 0.525 67 W N 0.480 121.811 121.300 0.051 0.000 2.354 67 W HA 0.031 4.690 4.660 -0.002 0.000 0.315 67 W C 2.765 179.410 176.519 0.210 0.000 1.206 67 W CA 1.698 59.119 57.345 0.125 0.000 1.290 67 W CB -0.418 29.050 29.460 0.013 0.000 1.152 67 W HN 0.322 nan 8.180 nan 0.000 0.489 68 R N 0.751 121.454 120.500 0.339 0.000 2.083 68 R HA -0.190 4.149 4.340 -0.002 0.000 0.237 68 R C 1.447 177.827 176.300 0.133 0.000 1.137 68 R CA 2.248 58.471 56.100 0.206 0.000 0.951 68 R CB -0.649 29.721 30.300 0.117 0.000 0.851 68 R HN 0.087 nan 8.270 nan 0.000 0.434 69 D N -0.030 120.425 120.400 0.092 0.000 2.264 69 D HA -0.120 4.519 4.640 -0.002 0.000 0.208 69 D C 1.565 177.888 176.300 0.039 0.000 0.966 69 D CA 0.806 54.830 54.000 0.040 0.000 0.864 69 D CB 0.054 40.857 40.800 0.006 0.000 0.933 69 D HN 0.246 nan 8.370 nan 0.000 0.499 70 M N -1.075 118.580 119.600 0.092 0.000 2.541 70 M HA 0.191 4.670 4.480 -0.002 0.000 0.252 70 M C 1.436 177.745 176.300 0.016 0.000 1.125 70 M CA 0.413 55.761 55.300 0.080 0.000 1.091 70 M CB 0.110 32.812 32.600 0.171 0.000 1.420 70 M HN 0.189 nan 8.290 nan 0.000 0.486 71 G N -0.882 107.939 108.800 0.035 0.000 2.229 71 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.189 71 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.189 71 G C -0.306 174.556 174.900 -0.064 0.000 1.000 71 G CA -0.660 44.404 45.100 -0.061 0.000 0.663 71 G HN 0.394 nan 8.290 nan 0.000 0.493 72 Y N 2.773 123.172 120.300 0.165 0.000 2.680 72 Y HA 0.374 4.924 4.550 -0.001 0.000 0.356 72 Y C 1.978 177.967 175.900 0.148 0.000 1.122 72 Y CA 1.011 59.229 58.100 0.197 0.000 1.509 72 Y CB 0.686 39.318 38.460 0.286 0.000 1.245 72 Y HN 0.246 nan 8.280 nan 0.000 0.513 73 T N -1.602 113.074 114.554 0.203 0.000 2.978 73 T HA 0.146 4.495 4.350 -0.002 0.000 0.248 73 T C -0.033 174.649 174.700 -0.029 0.000 1.018 73 T CA -0.057 62.062 62.100 0.033 0.000 1.026 73 T CB -0.172 68.621 68.868 -0.124 0.000 1.032 73 T HN 0.204 nan 8.240 nan 0.000 0.485 74 Y N 1.991 122.395 120.300 0.175 0.000 2.316 74 Y HA 0.563 5.112 4.550 -0.002 0.000 0.331 74 Y C 0.120 176.161 175.900 0.236 0.000 1.083 74 Y CA -1.513 56.694 58.100 0.179 0.000 1.206 74 Y CB 0.934 39.489 38.460 0.160 0.000 1.195 74 Y HN 0.099 nan 8.280 nan 0.000 0.497 75 L N 5.875 127.315 121.223 0.361 0.000 2.318 75 L HA 0.482 4.821 4.340 -0.002 0.000 0.277 75 L C -1.558 175.548 176.870 0.394 0.000 1.008 75 L CA -0.510 54.572 54.840 0.403 0.000 0.846 75 L CB 0.373 42.584 42.059 0.253 0.000 1.220 75 L HN 0.702 nan 8.230 nan 0.000 0.423 76 N N 5.646 124.629 118.700 0.472 0.000 2.424 76 N HA 0.469 5.208 4.740 -0.002 0.000 0.271 76 N C -0.190 175.521 175.510 0.335 0.000 0.985 76 N CA -0.339 52.889 53.050 0.296 0.000 0.921 76 N CB 1.945 40.564 38.487 0.220 0.000 1.149 76 N HN 0.500 nan 8.380 nan 0.000 0.492 77 I N 0.927 121.531 120.570 0.057 0.000 2.588 77 I HA 0.048 4.217 4.170 -0.002 0.000 0.283 77 I C 0.977 177.183 176.117 0.147 0.000 1.119 77 I CA 0.194 61.480 61.300 -0.023 0.000 1.419 77 I CB 0.540 38.212 38.000 -0.546 0.000 1.394 77 I HN 0.492 nan 8.210 nan 0.000 0.562 78 D N 3.327 123.892 120.400 0.275 0.000 2.538 78 D HA 0.137 4.776 4.640 -0.002 0.000 0.262 78 D C -0.256 176.016 176.300 -0.048 0.000 1.186 78 D CA -0.443 53.625 54.000 0.114 0.000 1.090 78 D CB 0.629 41.509 40.800 0.133 0.000 1.187 78 D HN 0.472 nan 8.370 nan 0.000 0.614 79 D N -0.996 119.002 120.400 -0.671 0.000 2.364 79 D HA 0.011 4.650 4.640 -0.002 0.000 0.236 79 D C 0.112 176.326 176.300 -0.143 0.000 1.221 79 D CA 0.234 53.839 54.000 -0.657 0.000 0.891 79 D CB 0.436 40.734 40.800 -0.837 0.000 1.190 79 D HN 0.608 nan 8.370 nan 0.000 0.449 80 c N 0.818 119.118 118.600 -0.500 0.000 4.534 80 c HA -0.123 4.446 4.570 -0.002 0.000 0.275 80 c C 1.643 175.553 174.090 -0.300 0.000 1.291 80 c CA 0.086 55.860 56.329 -0.924 0.000 1.876 80 c CB -2.617 39.704 42.510 -0.315 0.000 1.339 80 c HN 0.786 nan 8.230 nan 0.000 0.746 81 W N 0.385 121.578 121.300 -0.177 0.000 2.812 81 W HA 0.474 5.133 4.660 -0.003 0.000 0.263 81 W C 0.499 176.991 176.519 -0.045 0.000 1.284 81 W CA -0.140 57.172 57.345 -0.055 0.000 1.430 81 W CB -0.597 28.713 29.460 -0.249 0.000 1.088 81 W HN 0.376 nan 8.180 nan 0.000 0.623 82 I N 2.300 122.444 120.570 -0.710 0.000 2.496 82 I HA 0.204 4.373 4.170 -0.002 0.000 0.285 82 I C 1.791 177.891 176.117 -0.029 0.000 1.080 82 I CA 0.541 61.441 61.300 -0.665 0.000 1.404 82 I CB 1.192 38.776 38.000 -0.692 0.000 1.403 82 I HN -0.004 nan 8.210 nan 0.000 0.539 83 G N 3.868 112.668 108.800 -0.000 0.000 2.437 83 G HA2 0.472 4.431 3.960 -0.002 0.000 0.212 83 G HA3 0.472 4.431 3.960 -0.002 0.000 0.212 83 G C 0.569 175.498 174.900 0.048 0.000 1.174 83 G CA 0.748 45.902 45.100 0.089 0.000 0.811 83 G HN 0.902 nan 8.290 nan 0.000 0.537 84 G N -1.136 107.674 108.800 0.018 0.000 2.399 84 G HA2 0.443 4.402 3.960 -0.002 0.000 0.256 84 G HA3 0.443 4.402 3.960 -0.002 0.000 0.256 84 G C -1.579 173.328 174.900 0.012 0.000 1.236 84 G CA -1.007 44.099 45.100 0.009 0.000 0.914 84 G HN 0.317 nan 8.290 nan 0.000 0.482 85 R N 0.693 121.199 120.500 0.010 0.000 2.637 85 R HA 0.489 4.828 4.340 -0.002 0.000 0.291 85 R C -0.651 175.661 176.300 0.019 0.000 0.963 85 R CA -0.674 55.432 56.100 0.010 0.000 0.901 85 R CB 1.833 32.123 30.300 -0.018 0.000 1.160 85 R HN 0.786 nan 8.270 nan 0.000 0.457 86 D N 1.580 121.998 120.400 0.030 0.000 2.414 86 D HA 0.068 4.707 4.640 -0.002 0.000 0.259 86 D C 0.995 177.301 176.300 0.010 0.000 1.269 86 D CA -0.347 53.670 54.000 0.029 0.000 1.028 86 D CB 0.310 41.138 40.800 0.047 0.000 1.093 86 D HN 0.425 nan 8.370 nan 0.000 0.545 87 A N -0.461 122.365 122.820 0.010 0.000 2.024 87 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 87 A C 2.011 179.590 177.584 -0.008 0.000 1.164 87 A CA 1.695 53.732 52.037 0.000 0.000 0.643 87 A CB -0.800 18.201 19.000 0.003 0.000 0.806 87 A HN 0.456 nan 8.150 nan 0.000 0.451 88 S N -1.704 113.991 115.700 -0.009 0.000 2.593 88 S HA 0.371 4.840 4.470 -0.002 0.000 0.217 88 S C 1.355 175.933 174.600 -0.036 0.000 0.966 88 S CA 0.709 58.897 58.200 -0.021 0.000 0.914 88 S CB 0.114 63.302 63.200 -0.019 0.000 0.776 88 S HN 1.623 nan 8.310 nan 0.000 0.523 89 G N 2.126 110.906 108.800 -0.032 0.000 2.143 89 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.249 89 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.249 89 G C 0.080 174.943 174.900 -0.062 0.000 0.981 89 G CA -0.107 44.964 45.100 -0.048 0.000 0.665 89 G HN 0.506 nan 8.290 nan 0.000 0.528 90 R N 0.321 120.794 120.500 -0.045 0.000 2.265 90 R HA 0.571 4.910 4.340 -0.002 0.000 0.314 90 R C 0.901 177.202 176.300 0.003 0.000 1.053 90 R CA -0.774 55.290 56.100 -0.060 0.000 0.931 90 R CB 0.185 30.461 30.300 -0.040 0.000 1.024 90 R HN 0.240 nan 8.270 nan 0.000 0.457 91 L N 5.974 127.186 121.223 -0.019 0.000 2.525 91 L HA 0.048 4.387 4.340 -0.002 0.000 0.278 91 L C 0.463 177.543 176.870 0.350 0.000 1.218 91 L CA 0.708 55.617 54.840 0.115 0.000 0.878 91 L CB 0.322 42.475 42.059 0.157 0.000 1.127 91 L HN 0.605 nan 8.230 nan 0.000 0.492 92 M N 3.494 123.268 119.600 0.291 0.000 2.457 92 M HA 0.640 5.119 4.480 -0.002 0.000 0.300 92 M C -2.814 173.641 176.300 0.258 0.000 1.141 92 M CA -2.151 53.356 55.300 0.345 0.000 0.901 92 M CB 2.338 35.063 32.600 0.209 0.000 1.687 92 M HN 0.100 nan 8.290 nan 0.000 0.449 93 P HA 0.055 nan 4.420 nan 0.000 0.274 93 P C -0.894 176.525 177.300 0.200 0.000 1.256 93 P CA -0.037 63.200 63.100 0.227 0.000 0.795 93 P CB 0.513 32.243 31.700 0.050 0.000 1.038 94 D N 1.652 122.221 120.400 0.282 0.000 2.451 94 D HA -0.027 4.612 4.640 -0.002 0.000 0.254 94 D C -1.108 175.379 176.300 0.311 0.000 1.204 94 D CA -1.174 53.015 54.000 0.315 0.000 0.896 94 D CB 0.676 41.717 40.800 0.401 0.000 1.136 94 D HN 0.165 nan 8.370 nan 0.000 0.499 95 P HA -0.133 nan 4.420 nan 0.000 0.217 95 P C 0.975 178.338 177.300 0.105 0.000 1.150 95 P CA 1.111 64.290 63.100 0.131 0.000 0.832 95 P CB 0.425 32.173 31.700 0.080 0.000 0.787 96 K N -0.156 120.305 120.400 0.101 0.000 2.103 96 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 96 K C 2.414 179.040 176.600 0.044 0.000 1.052 96 K CA 1.062 57.384 56.287 0.058 0.000 0.945 96 K CB -0.112 32.420 32.500 0.053 0.000 0.722 96 K HN 0.071 nan 8.250 nan 0.000 0.443 97 R N -0.563 119.992 120.500 0.091 0.000 2.210 97 R HA 0.083 4.422 4.340 -0.002 0.000 0.203 97 R C 0.104 176.227 176.300 -0.295 0.000 1.010 97 R CA 0.521 56.585 56.100 -0.060 0.000 1.008 97 R CB 0.360 30.665 30.300 0.008 0.000 0.923 97 R HN 0.057 nan 8.270 nan 0.000 0.469 98 F N 0.921 120.929 119.950 0.096 0.000 2.523 98 F HA 0.299 4.826 4.527 -0.000 0.000 0.322 98 F C -1.687 174.128 175.800 0.025 0.000 1.361 98 F CA -2.095 55.954 58.000 0.082 0.000 1.151 98 F CB 1.566 40.629 39.000 0.105 0.000 1.391 98 F HN -0.155 nan 8.300 nan 0.000 0.566 99 P HA -0.180 nan 4.420 nan 0.000 0.220 99 P C 1.119 178.309 177.300 -0.183 0.000 1.148 99 P CA 1.693 64.759 63.100 -0.056 0.000 0.803 99 P CB 0.148 31.765 31.700 -0.137 0.000 0.782 100 H N -0.853 118.097 119.070 -0.200 0.000 2.551 100 H HA 0.234 4.788 4.556 -0.002 0.000 0.266 100 H C 1.194 176.435 175.328 -0.145 0.000 0.964 100 H CA 0.926 56.751 56.048 -0.371 0.000 1.180 100 H CB 0.164 29.254 29.762 -1.120 0.000 1.408 100 H HN 0.191 nan 8.280 nan 0.000 0.563 101 G N 0.843 109.680 108.800 0.061 0.000 2.699 101 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.686 101 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.686 101 G C 0.567 175.413 174.900 -0.090 0.000 1.301 101 G CA -0.272 44.811 45.100 -0.029 0.000 0.816 101 G HN 0.085 nan 8.290 nan 0.000 0.595 102 I N 1.039 121.332 120.570 -0.462 0.000 2.315 102 I HA -0.051 4.118 4.170 -0.002 0.000 0.248 102 I C 0.356 176.238 176.117 -0.391 0.000 1.117 102 I CA 1.756 62.701 61.300 -0.591 0.000 1.404 102 I CB -2.265 35.033 38.000 -1.170 0.000 1.071 102 I HN 0.337 nan 8.210 nan 0.000 0.419 103 P HA -0.221 nan 4.420 nan 0.000 0.216 103 P C 2.037 179.344 177.300 0.011 0.000 1.153 103 P CA 1.419 64.460 63.100 -0.099 0.000 0.858 103 P CB -0.247 31.448 31.700 -0.008 0.000 0.789 104 F N 0.042 119.947 119.950 -0.075 0.000 2.126 104 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 104 F C 1.966 177.749 175.800 -0.029 0.000 1.096 104 F CA 1.189 59.178 58.000 -0.019 0.000 1.255 104 F CB -0.815 38.200 39.000 0.025 0.000 0.997 104 F HN -0.219 nan 8.300 nan 0.000 0.479 105 L N 0.646 121.918 121.223 0.082 0.000 2.056 105 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 105 L C 2.515 179.306 176.870 -0.133 0.000 1.078 105 L CA 1.967 56.803 54.840 -0.006 0.000 0.749 105 L CB -1.398 40.688 42.059 0.044 0.000 0.901 105 L HN 0.170 nan 8.230 nan 0.000 0.433 106 A N -0.702 121.998 122.820 -0.199 0.000 1.883 106 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 106 A C 1.992 179.251 177.584 -0.541 0.000 1.186 106 A CA 1.931 53.726 52.037 -0.404 0.000 0.624 106 A CB -0.930 17.920 19.000 -0.250 0.000 0.822 106 A HN 0.505 nan 8.150 nan 0.000 0.444 107 D N -1.568 118.684 120.400 -0.247 0.000 2.106 107 D HA -0.204 4.435 4.640 -0.002 0.000 0.191 107 D C 1.707 177.897 176.300 -0.184 0.000 0.997 107 D CA 1.820 55.731 54.000 -0.149 0.000 0.834 107 D CB -0.557 40.162 40.800 -0.135 0.000 0.956 107 D HN 0.591 nan 8.370 nan 0.000 0.448 108 Y N 1.157 121.219 120.300 -0.397 0.000 2.181 108 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 108 Y C 2.299 178.070 175.900 -0.215 0.000 1.146 108 Y CA 1.126 59.017 58.100 -0.349 0.000 1.164 108 Y CB -0.341 37.853 38.460 -0.443 0.000 0.982 108 Y HN -0.184 nan 8.280 nan 0.000 0.515 109 V N -0.036 119.790 119.914 -0.145 0.000 2.295 109 V HA -0.337 3.782 4.120 -0.002 0.000 0.246 109 V C 2.338 178.358 176.094 -0.123 0.000 1.049 109 V CA 2.327 64.536 62.300 -0.151 0.000 1.024 109 V CB -0.772 30.966 31.823 -0.141 0.000 0.648 109 V HN 0.484 nan 8.190 nan 0.000 0.447 110 H N 0.499 119.513 119.070 -0.095 0.000 2.421 110 H HA -0.087 4.469 4.556 -0.001 0.000 0.298 110 H C 2.602 177.858 175.328 -0.121 0.000 1.087 110 H CA 1.678 57.672 56.048 -0.090 0.000 1.330 110 H CB -0.665 29.062 29.762 -0.059 0.000 1.388 110 H HN 0.629 nan 8.280 nan 0.000 0.526 111 S N 0.317 115.979 115.700 -0.064 0.000 2.447 111 S HA -0.028 4.441 4.470 -0.002 0.000 0.233 111 S C 1.856 176.355 174.600 -0.168 0.000 1.006 111 S CA 0.509 58.631 58.200 -0.130 0.000 0.957 111 S CB -0.441 62.635 63.200 -0.206 0.000 0.773 111 S HN 0.315 nan 8.310 nan 0.000 0.507 112 L N 0.861 121.961 121.223 -0.204 0.000 2.607 112 L HA 0.374 4.713 4.340 -0.002 0.000 0.228 112 L C 1.654 178.474 176.870 -0.083 0.000 1.123 112 L CA 0.273 55.009 54.840 -0.173 0.000 0.890 112 L CB -0.357 41.562 42.059 -0.233 0.000 1.103 112 L HN 0.571 nan 8.230 nan 0.000 0.468 113 G N 0.544 109.311 108.800 -0.054 0.000 2.136 113 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.242 113 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.242 113 G C 0.010 174.899 174.900 -0.019 0.000 0.989 113 G CA -0.001 45.081 45.100 -0.030 0.000 0.682 113 G HN 0.231 nan 8.290 nan 0.000 0.522 114 L N -1.105 120.116 121.223 -0.003 0.000 2.335 114 L HA 0.749 5.088 4.340 -0.002 0.000 0.268 114 L C 0.594 177.488 176.870 0.040 0.000 1.016 114 L CA -1.159 53.680 54.840 -0.002 0.000 0.805 114 L CB 1.434 43.497 42.059 0.006 0.000 1.311 114 L HN -0.006 nan 8.230 nan 0.000 0.456 115 K N 0.826 121.201 120.400 -0.042 0.000 2.259 115 K HA 0.593 4.912 4.320 -0.002 0.000 0.249 115 K C -1.447 175.204 176.600 0.085 0.000 0.942 115 K CA -0.785 55.496 56.287 -0.009 0.000 0.816 115 K CB 2.379 34.647 32.500 -0.386 0.000 1.155 115 K HN 0.186 nan 8.250 nan 0.000 0.428 116 L N 1.277 122.584 121.223 0.141 0.000 2.296 116 L HA 0.530 4.869 4.340 -0.002 0.000 0.286 116 L C -0.316 176.642 176.870 0.145 0.000 1.023 116 L CA 0.141 55.036 54.840 0.091 0.000 0.812 116 L CB 1.489 43.517 42.059 -0.053 0.000 1.223 116 L HN 0.721 nan 8.230 nan 0.000 0.421 117 G N 4.868 113.752 108.800 0.140 0.000 2.417 117 G HA2 0.657 4.616 3.960 -0.002 0.000 0.334 117 G HA3 0.657 4.616 3.960 -0.002 0.000 0.334 117 G C -1.351 173.501 174.900 -0.081 0.000 1.150 117 G CA -0.416 44.736 45.100 0.086 0.000 0.923 117 G HN 0.706 nan 8.290 nan 0.000 0.485 118 I N -0.530 119.941 120.570 -0.165 0.000 3.174 118 I HA 0.677 4.846 4.170 -0.002 0.000 0.313 118 I C -1.747 174.287 176.117 -0.139 0.000 1.155 118 I CA -1.446 59.655 61.300 -0.332 0.000 0.977 118 I CB 2.704 40.310 38.000 -0.656 0.000 1.248 118 I HN 0.545 nan 8.210 nan 0.000 0.453 119 Y N 3.991 124.198 120.300 -0.155 0.000 2.446 119 Y HA 0.835 5.385 4.550 -0.001 0.000 0.345 119 Y C -0.860 175.224 175.900 0.307 0.000 0.984 119 Y CA -0.361 57.801 58.100 0.104 0.000 1.058 119 Y CB 1.681 40.253 38.460 0.187 0.000 1.220 119 Y HN 0.664 nan 8.280 nan 0.000 0.455 120 A N 4.177 126.795 122.820 -0.337 0.000 2.593 120 A HA 0.519 4.838 4.320 -0.002 0.000 0.290 120 A C -2.086 175.217 177.584 -0.468 0.000 1.126 120 A CA -0.750 51.206 52.037 -0.134 0.000 0.695 120 A CB 1.827 20.948 19.000 0.203 0.000 1.290 120 A HN 0.701 nan 8.150 nan 0.000 0.414 121 D N 0.751 121.039 120.400 -0.187 0.000 2.629 121 D HA 0.428 5.067 4.640 -0.002 0.000 0.250 121 D C -1.176 175.041 176.300 -0.138 0.000 1.126 121 D CA -0.458 53.447 54.000 -0.159 0.000 0.852 121 D CB 1.653 42.461 40.800 0.014 0.000 1.335 121 D HN 0.410 nan 8.370 nan 0.000 0.518 122 M N 3.852 123.317 119.600 -0.225 0.000 2.775 122 M HA 0.390 4.869 4.480 -0.002 0.000 0.313 122 M C -0.109 176.073 176.300 -0.197 0.000 1.429 122 M CA 0.123 55.247 55.300 -0.293 0.000 1.494 122 M CB -0.640 31.601 32.600 -0.598 0.000 1.274 122 M HN 0.560 nan 8.290 nan 0.000 0.491 123 G N 2.628 111.346 108.800 -0.136 0.000 2.343 123 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.289 123 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.289 123 G C -0.077 174.753 174.900 -0.117 0.000 1.295 123 G CA -0.744 44.307 45.100 -0.081 0.000 0.869 123 G HN 0.350 nan 8.290 nan 0.000 0.522 124 N N -0.785 117.835 118.700 -0.132 0.000 2.120 124 N HA 0.089 4.828 4.740 -0.002 0.000 0.188 124 N C 0.252 175.239 175.510 -0.873 0.000 1.024 124 N CA 1.400 54.148 53.050 -0.504 0.000 0.852 124 N CB -0.280 37.908 38.487 -0.498 0.000 1.003 124 N HN 0.360 nan 8.380 nan 0.000 0.424 125 F N -1.121 118.797 119.950 -0.053 0.000 2.643 125 F HA 0.259 4.785 4.527 -0.001 0.000 0.314 125 F C 0.631 176.531 175.800 0.166 0.000 1.096 125 F CA -1.350 56.597 58.000 -0.089 0.000 0.953 125 F CB 1.000 39.722 39.000 -0.463 0.000 1.345 125 F HN -0.285 nan 8.300 nan 0.000 0.468 126 T N -2.649 112.153 114.554 0.413 0.000 2.748 126 T HA 0.060 4.409 4.350 -0.002 0.000 0.304 126 T C 1.025 176.056 174.700 0.550 0.000 1.041 126 T CA -0.559 61.819 62.100 0.463 0.000 1.033 126 T CB 0.715 69.893 68.868 0.516 0.000 0.995 126 T HN 0.753 nan 8.240 nan 0.000 0.536 127 c N 0.810 119.693 118.600 0.471 0.000 2.411 127 c HA -0.019 4.550 4.570 -0.002 0.000 0.279 127 c C 2.574 176.909 174.090 0.409 0.000 1.288 127 c CA 0.152 56.734 56.329 0.422 0.000 1.764 127 c CB -1.282 41.365 42.510 0.229 0.000 1.974 127 c HN 0.751 nan 8.230 nan 0.000 0.498 128 M N 0.097 119.906 119.600 0.349 0.000 2.563 128 M HA 0.162 4.641 4.480 -0.002 0.000 0.231 128 M C 1.705 178.212 176.300 0.344 0.000 1.136 128 M CA 0.787 56.308 55.300 0.369 0.000 1.026 128 M CB -1.307 31.535 32.600 0.403 0.000 1.597 128 M HN 0.576 nan 8.290 nan 0.000 0.495 129 G N 0.053 109.015 108.800 0.269 0.000 2.141 129 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.242 129 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.242 129 G C -0.125 174.743 174.900 -0.052 0.000 0.982 129 G CA -0.265 44.789 45.100 -0.076 0.000 0.662 129 G HN 0.455 nan 8.290 nan 0.000 0.527 130 Y N 0.398 120.750 120.300 0.088 0.000 2.298 130 Y HA 0.450 4.998 4.550 -0.003 0.000 0.329 130 Y C -1.577 174.419 175.900 0.159 0.000 1.293 130 Y CA -1.992 56.155 58.100 0.078 0.000 1.388 130 Y CB 0.616 39.085 38.460 0.015 0.000 1.309 130 Y HN -0.027 nan 8.280 nan 0.000 0.544 131 P HA -0.007 nan 4.420 nan 0.000 0.263 131 P C -0.187 177.143 177.300 0.051 0.000 1.195 131 P CA 0.241 63.404 63.100 0.106 0.000 0.762 131 P CB 0.361 32.074 31.700 0.021 0.000 0.799 132 G N 2.047 110.807 108.800 -0.066 0.000 2.504 132 G HA2 0.350 4.309 3.960 -0.002 0.000 0.288 132 G HA3 0.350 4.309 3.960 -0.002 0.000 0.288 132 G C -0.508 174.333 174.900 -0.098 0.000 1.182 132 G CA -0.384 44.672 45.100 -0.073 0.000 0.894 132 G HN 0.306 nan 8.290 nan 0.000 0.521 133 T N 1.599 116.108 114.554 -0.076 0.000 3.162 133 T HA 0.362 4.711 4.350 -0.002 0.000 0.316 133 T C 1.039 175.658 174.700 -0.136 0.000 1.182 133 T CA -0.256 61.788 62.100 -0.095 0.000 1.015 133 T CB -0.350 68.485 68.868 -0.056 0.000 1.089 133 T HN 0.789 nan 8.240 nan 0.000 0.646 134 T N 0.796 115.260 114.554 -0.150 0.000 2.748 134 T HA 0.283 4.632 4.350 -0.002 0.000 0.304 134 T C 1.781 176.397 174.700 -0.141 0.000 1.041 134 T CA -0.817 61.192 62.100 -0.152 0.000 1.033 134 T CB 0.554 69.328 68.868 -0.158 0.000 0.995 134 T HN 0.313 nan 8.240 nan 0.000 0.536 135 L N 0.861 122.005 121.223 -0.132 0.000 2.081 135 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 135 L C 2.589 179.392 176.870 -0.111 0.000 1.080 135 L CA 1.942 56.708 54.840 -0.123 0.000 0.754 135 L CB -0.670 41.325 42.059 -0.108 0.000 0.893 135 L HN 0.855 nan 8.230 nan 0.000 0.433 136 D N -1.068 119.269 120.400 -0.105 0.000 2.349 136 D HA -0.121 4.518 4.640 -0.002 0.000 0.224 136 D C 1.440 177.676 176.300 -0.107 0.000 1.029 136 D CA 0.542 54.483 54.000 -0.097 0.000 0.879 136 D CB 0.073 40.821 40.800 -0.086 0.000 0.906 136 D HN 0.261 nan 8.370 nan 0.000 0.528 137 K N 0.338 120.666 120.400 -0.121 0.000 2.380 137 K HA 0.143 4.462 4.320 -0.002 0.000 0.198 137 K C 2.079 178.587 176.600 -0.153 0.000 1.070 137 K CA -0.059 56.147 56.287 -0.135 0.000 1.040 137 K CB 0.708 33.128 32.500 -0.134 0.000 0.903 137 K HN 0.029 nan 8.250 nan 0.000 0.549 138 V N 1.353 121.181 119.914 -0.142 0.000 2.252 138 V HA -0.269 3.850 4.120 -0.002 0.000 0.249 138 V C 2.366 178.365 176.094 -0.159 0.000 1.056 138 V CA 1.869 64.082 62.300 -0.146 0.000 1.022 138 V CB -0.499 31.240 31.823 -0.139 0.000 0.641 138 V HN -0.047 nan 8.190 nan 0.000 0.445 139 V N -0.621 119.207 119.914 -0.144 0.000 2.307 139 V HA -0.332 3.787 4.120 -0.002 0.000 0.245 139 V C 2.395 178.382 176.094 -0.179 0.000 1.045 139 V CA 2.401 64.616 62.300 -0.142 0.000 1.024 139 V CB -0.712 31.044 31.823 -0.112 0.000 0.651 139 V HN 0.612 nan 8.190 nan 0.000 0.449 140 Q N -0.280 119.409 119.800 -0.185 0.000 2.096 140 Q HA -0.269 4.070 4.340 -0.002 0.000 0.204 140 Q C 1.916 177.711 176.000 -0.342 0.000 0.982 140 Q CA 2.138 57.808 55.803 -0.221 0.000 0.850 140 Q CB -0.102 28.525 28.738 -0.185 0.000 0.901 140 Q HN 0.644 nan 8.270 nan 0.000 0.422 141 D N -0.040 120.130 120.400 -0.385 0.000 2.144 141 D HA -0.095 4.544 4.640 -0.002 0.000 0.200 141 D C 1.696 177.495 176.300 -0.836 0.000 0.978 141 D CA 1.251 54.846 54.000 -0.676 0.000 0.833 141 D CB -0.297 40.203 40.800 -0.500 0.000 0.961 141 D HN 0.387 nan 8.370 nan 0.000 0.470 142 A N 0.758 123.342 122.820 -0.393 0.000 1.908 142 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 142 A C 2.115 179.569 177.584 -0.217 0.000 1.181 142 A CA 1.584 53.500 52.037 -0.202 0.000 0.627 142 A CB -0.655 18.262 19.000 -0.139 0.000 0.818 142 A HN 0.221 nan 8.150 nan 0.000 0.445 143 Q N -1.061 118.585 119.800 -0.256 0.000 2.119 143 Q HA -0.106 4.233 4.340 -0.002 0.000 0.201 143 Q C 2.201 178.019 176.000 -0.303 0.000 0.972 143 Q CA 1.816 57.490 55.803 -0.215 0.000 0.847 143 Q CB -0.357 28.273 28.738 -0.181 0.000 0.903 143 Q HN 0.678 nan 8.270 nan 0.000 0.433 144 T N 0.769 115.015 114.554 -0.514 0.000 2.652 144 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 144 T C 1.347 175.550 174.700 -0.828 0.000 1.039 144 T CA 1.307 62.922 62.100 -0.809 0.000 1.153 144 T CB -0.300 67.932 68.868 -1.059 0.000 0.863 144 T HN 0.154 nan 8.240 nan 0.000 0.428 145 F N 1.807 121.483 119.950 -0.456 0.000 2.134 145 F HA 0.081 4.607 4.527 -0.002 0.000 0.299 145 F C 2.695 178.465 175.800 -0.051 0.000 1.097 145 F CA 0.188 58.068 58.000 -0.199 0.000 1.264 145 F CB -1.468 37.480 39.000 -0.087 0.000 1.001 145 F HN 0.149 nan 8.300 nan 0.000 0.479 146 A N -0.083 122.789 122.820 0.086 0.000 1.902 146 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 146 A C 2.180 179.814 177.584 0.083 0.000 1.181 146 A CA 1.764 53.846 52.037 0.076 0.000 0.623 146 A CB -0.846 18.166 19.000 0.019 0.000 0.818 146 A HN 0.422 nan 8.150 nan 0.000 0.443 147 E N -1.299 118.908 120.200 0.013 0.000 2.110 147 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 147 E C 1.552 178.302 176.600 0.249 0.000 0.988 147 E CA 1.111 57.552 56.400 0.069 0.000 0.804 147 E CB -0.182 29.507 29.700 -0.017 0.000 0.745 147 E HN 0.852 nan 8.360 nan 0.000 0.458 148 W N 0.721 122.078 121.300 0.095 0.000 2.825 148 W HA 0.028 4.688 4.660 -0.001 0.000 0.243 148 W C 0.358 176.941 176.519 0.105 0.000 1.293 148 W CA 0.443 57.846 57.345 0.098 0.000 1.403 148 W CB -0.168 29.357 29.460 0.108 0.000 1.134 148 W HN 0.029 nan 8.180 nan 0.000 0.666 149 K N -0.990 119.606 120.400 0.326 0.000 3.167 149 K HA -0.181 4.138 4.320 -0.002 0.000 0.272 149 K C 0.018 176.811 176.600 0.321 0.000 1.137 149 K CA 0.129 56.590 56.287 0.290 0.000 0.800 149 K CB -2.111 30.581 32.500 0.319 0.000 1.253 149 K HN -0.171 nan 8.250 nan 0.000 0.497 150 V N 1.437 121.514 119.914 0.271 0.000 2.872 150 V HA -0.074 4.045 4.120 -0.002 0.000 0.307 150 V C 1.410 177.619 176.094 0.192 0.000 1.072 150 V CA 0.706 63.124 62.300 0.196 0.000 1.148 150 V CB 1.008 32.918 31.823 0.146 0.000 0.954 150 V HN 0.272 nan 8.190 nan 0.000 0.490 151 D N 2.468 122.989 120.400 0.202 0.000 2.449 151 D HA 0.238 4.877 4.640 -0.002 0.000 0.210 151 D C 0.173 176.644 176.300 0.285 0.000 1.094 151 D CA 0.390 54.535 54.000 0.243 0.000 0.846 151 D CB 1.128 42.089 40.800 0.268 0.000 1.003 151 D HN 0.485 nan 8.370 nan 0.000 0.504 152 M N 1.169 120.893 119.600 0.207 0.000 2.413 152 M HA 0.343 4.822 4.480 -0.002 0.000 0.287 152 M C -2.392 173.939 176.300 0.052 0.000 1.186 152 M CA -0.823 54.564 55.300 0.144 0.000 0.927 152 M CB 2.817 35.472 32.600 0.092 0.000 1.715 152 M HN -0.164 nan 8.290 nan 0.000 0.478 153 L N 4.184 125.464 121.223 0.095 0.000 2.381 153 L HA 0.613 4.952 4.340 -0.002 0.000 0.274 153 L C -1.377 175.603 176.870 0.184 0.000 0.988 153 L CA -0.131 54.745 54.840 0.061 0.000 0.824 153 L CB 1.726 43.822 42.059 0.061 0.000 1.263 153 L HN 0.756 nan 8.230 nan 0.000 0.410 154 K N 4.954 125.412 120.400 0.096 0.000 2.263 154 K HA 0.488 4.807 4.320 -0.002 0.000 0.272 154 K C -1.518 175.094 176.600 0.019 0.000 1.033 154 K CA -0.655 55.697 56.287 0.108 0.000 0.884 154 K CB 1.006 33.600 32.500 0.156 0.000 1.107 154 K HN 0.645 nan 8.250 nan 0.000 0.460 155 L N 5.045 126.326 121.223 0.097 0.000 2.277 155 L HA 0.307 4.646 4.340 -0.002 0.000 0.284 155 L C -0.540 176.365 176.870 0.059 0.000 1.028 155 L CA -0.262 54.598 54.840 0.033 0.000 0.835 155 L CB 0.884 43.057 42.059 0.191 0.000 1.215 155 L HN 0.693 nan 8.230 nan 0.000 0.425 156 D N 2.627 122.955 120.400 -0.120 0.000 2.377 156 D HA 0.428 5.067 4.640 -0.002 0.000 0.245 156 D C 0.576 176.872 176.300 -0.007 0.000 1.196 156 D CA 0.298 54.326 54.000 0.048 0.000 0.962 156 D CB 1.865 42.682 40.800 0.028 0.000 1.127 156 D HN 0.647 nan 8.370 nan 0.000 0.471 157 G N 0.018 108.717 108.800 -0.168 0.000 4.100 157 G HA2 0.174 4.133 3.960 -0.002 0.000 0.294 157 G HA3 0.174 4.133 3.960 -0.002 0.000 0.294 157 G C 0.228 174.633 174.900 -0.826 0.000 1.040 157 G CA -0.150 44.573 45.100 -0.628 0.000 0.829 157 G HN 0.482 nan 8.290 nan 0.000 0.505 158 c N 0.004 118.434 118.600 -0.283 0.000 2.656 158 c HA 0.398 4.967 4.570 -0.002 0.000 0.391 158 c C 0.921 175.035 174.090 0.040 0.000 1.300 158 c CA 0.327 56.599 56.329 -0.095 0.000 2.302 158 c CB -1.010 41.572 42.510 0.120 0.000 2.655 158 c HN 0.691 nan 8.230 nan 0.000 0.656 159 F N 1.623 121.602 119.950 0.049 0.000 3.027 159 F HA -0.181 4.345 4.527 -0.002 0.000 0.276 159 F C 0.829 176.619 175.800 -0.017 0.000 0.967 159 F CA 0.897 58.936 58.000 0.064 0.000 0.929 159 F CB -1.912 37.189 39.000 0.168 0.000 0.873 159 F HN 0.725 nan 8.300 nan 0.000 0.787 160 S N -2.059 113.662 115.700 0.035 0.000 2.607 160 S HA 0.864 5.333 4.470 -0.002 0.000 0.273 160 S C -0.207 174.385 174.600 -0.014 0.000 1.148 160 S CA -0.361 57.830 58.200 -0.015 0.000 0.833 160 S CB 2.487 65.635 63.200 -0.087 0.000 1.130 160 S HN 0.455 nan 8.310 nan 0.000 0.470 161 T N -1.659 112.888 114.554 -0.011 0.000 2.927 161 T HA 0.614 4.963 4.350 -0.002 0.000 0.281 161 T C -2.191 172.517 174.700 0.014 0.000 0.998 161 T CA -1.958 60.147 62.100 0.008 0.000 1.019 161 T CB 0.712 69.585 68.868 0.009 0.000 1.061 161 T HN 0.309 nan 8.240 nan 0.000 0.518 162 P HA -0.089 nan 4.420 nan 0.000 0.216 162 P C 1.295 178.632 177.300 0.060 0.000 1.150 162 P CA 1.184 64.335 63.100 0.086 0.000 0.843 162 P CB 0.094 31.848 31.700 0.089 0.000 0.787 163 E N -0.466 119.749 120.200 0.026 0.000 2.106 163 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 163 E C 1.991 178.566 176.600 -0.042 0.000 0.984 163 E CA 0.848 57.250 56.400 0.004 0.000 0.806 163 E CB -0.308 29.393 29.700 0.001 0.000 0.750 163 E HN 0.408 nan 8.360 nan 0.000 0.458 164 E N 0.569 120.736 120.200 -0.056 0.000 2.110 164 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 164 E C 2.130 178.632 176.600 -0.163 0.000 0.988 164 E CA 0.761 57.102 56.400 -0.098 0.000 0.804 164 E CB 0.074 29.721 29.700 -0.088 0.000 0.745 164 E HN 0.138 nan 8.360 nan 0.000 0.458 165 R N 0.226 120.624 120.500 -0.171 0.000 2.075 165 R HA -0.034 4.305 4.340 -0.002 0.000 0.232 165 R C 2.388 178.307 176.300 -0.635 0.000 1.126 165 R CA 1.010 56.923 56.100 -0.312 0.000 0.963 165 R CB -0.283 29.866 30.300 -0.252 0.000 0.858 165 R HN 0.082 nan 8.270 nan 0.000 0.435 166 A N 1.154 123.749 122.820 -0.376 0.000 1.978 166 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 166 A C 1.967 179.418 177.584 -0.222 0.000 1.170 166 A CA 1.345 53.236 52.037 -0.242 0.000 0.636 166 A CB -0.256 18.806 19.000 0.104 0.000 0.810 166 A HN 0.358 nan 8.150 nan 0.000 0.448 167 Q N -1.356 118.335 119.800 -0.183 0.000 2.165 167 Q HA 0.037 4.376 4.340 -0.002 0.000 0.197 167 Q C 2.272 178.172 176.000 -0.166 0.000 0.952 167 Q CA 0.814 56.538 55.803 -0.132 0.000 0.848 167 Q CB -0.243 28.437 28.738 -0.097 0.000 0.931 167 Q HN 0.636 nan 8.270 nan 0.000 0.470 168 G N -0.287 108.375 108.800 -0.231 0.000 2.394 168 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.215 168 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.215 168 G C 0.923 175.672 174.900 -0.253 0.000 1.165 168 G CA 0.409 45.356 45.100 -0.255 0.000 0.784 168 G HN 0.230 nan 8.290 nan 0.000 0.535 169 Y N 1.635 121.742 120.300 -0.321 0.000 2.145 169 Y HA -0.019 4.530 4.550 -0.002 0.000 0.286 169 Y C 0.435 176.367 175.900 0.054 0.000 1.145 169 Y CA 1.681 59.708 58.100 -0.121 0.000 1.148 169 Y CB -1.014 37.262 38.460 -0.307 0.000 0.981 169 Y HN 0.256 nan 8.280 nan 0.000 0.507 170 P HA -0.168 nan 4.420 nan 0.000 0.218 170 P C 1.259 178.588 177.300 0.048 0.000 1.149 170 P CA 1.762 64.934 63.100 0.121 0.000 0.817 170 P CB -0.013 31.735 31.700 0.080 0.000 0.785 171 K N -0.765 119.624 120.400 -0.018 0.000 2.057 171 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 171 K C 2.031 178.584 176.600 -0.077 0.000 1.049 171 K CA 1.539 57.793 56.287 -0.055 0.000 0.931 171 K CB -0.416 32.032 32.500 -0.087 0.000 0.714 171 K HN -0.042 nan 8.250 nan 0.000 0.440 172 M N 0.569 120.114 119.600 -0.092 0.000 2.132 172 M HA -0.014 4.465 4.480 -0.002 0.000 0.263 172 M C 1.841 177.965 176.300 -0.293 0.000 1.065 172 M CA 1.678 56.865 55.300 -0.189 0.000 1.122 172 M CB -0.303 32.180 32.600 -0.195 0.000 1.365 172 M HN 0.171 nan 8.290 nan 0.000 0.411 173 A N -0.021 122.705 122.820 -0.157 0.000 1.883 173 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 173 A C 2.393 179.939 177.584 -0.063 0.000 1.186 173 A CA 2.279 54.257 52.037 -0.099 0.000 0.624 173 A CB -1.512 17.616 19.000 0.213 0.000 0.822 173 A HN 0.651 nan 8.150 nan 0.000 0.444 174 A N -0.259 122.543 122.820 -0.030 0.000 1.902 174 A HA 0.169 4.488 4.320 -0.002 0.000 0.217 174 A C 2.533 180.083 177.584 -0.056 0.000 1.181 174 A CA 2.169 54.190 52.037 -0.027 0.000 0.623 174 A CB -1.080 17.910 19.000 -0.017 0.000 0.818 174 A HN 1.084 nan 8.150 nan 0.000 0.443 175 A N -0.144 122.624 122.820 -0.088 0.000 1.877 175 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 175 A C 2.190 179.713 177.584 -0.101 0.000 1.186 175 A CA 1.573 53.550 52.037 -0.099 0.000 0.620 175 A CB -0.706 18.221 19.000 -0.121 0.000 0.822 175 A HN 0.475 nan 8.150 nan 0.000 0.443 176 L N -0.115 121.024 121.223 -0.140 0.000 2.012 176 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 176 L C 2.665 179.499 176.870 -0.060 0.000 1.073 176 L CA 1.629 56.398 54.840 -0.119 0.000 0.748 176 L CB -0.704 41.228 42.059 -0.211 0.000 0.891 176 L HN 0.566 nan 8.230 nan 0.000 0.431 177 N N 0.606 119.277 118.700 -0.049 0.000 2.104 177 N HA -0.205 4.534 4.740 -0.002 0.000 0.190 177 N C 1.784 177.286 175.510 -0.014 0.000 1.024 177 N CA 1.685 54.727 53.050 -0.013 0.000 0.853 177 N CB 0.085 38.572 38.487 0.001 0.000 1.008 177 N HN 0.331 nan 8.380 nan 0.000 0.424 178 A N 0.148 122.952 122.820 -0.027 0.000 2.070 178 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 178 A C 2.218 179.787 177.584 -0.026 0.000 1.159 178 A CA 2.031 54.053 52.037 -0.026 0.000 0.656 178 A CB -0.995 17.983 19.000 -0.035 0.000 0.800 178 A HN 0.644 nan 8.150 nan 0.000 0.453 179 T N -4.104 110.433 114.554 -0.029 0.000 2.962 179 T HA 0.266 4.615 4.350 -0.002 0.000 0.270 179 T C 1.692 176.388 174.700 -0.007 0.000 1.088 179 T CA 1.356 63.441 62.100 -0.024 0.000 1.127 179 T CB -0.406 68.447 68.868 -0.024 0.000 0.883 179 T HN 1.672 nan 8.240 nan 0.000 0.493 180 G N 1.436 110.236 108.800 -0.000 0.000 2.205 180 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.261 180 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.261 180 G C 0.195 175.106 174.900 0.018 0.000 0.980 180 G CA 0.205 45.310 45.100 0.009 0.000 0.632 180 G HN 0.870 nan 8.290 nan 0.000 0.533 181 R N 1.356 121.870 120.500 0.023 0.000 2.254 181 R HA 0.513 4.852 4.340 -0.002 0.000 0.318 181 R C -2.470 173.858 176.300 0.047 0.000 1.031 181 R CA -1.818 54.304 56.100 0.037 0.000 0.905 181 R CB 0.811 31.141 30.300 0.049 0.000 1.050 181 R HN 0.030 nan 8.270 nan 0.000 0.456 182 P HA 0.090 nan 4.420 nan 0.000 0.265 182 P C -0.948 176.413 177.300 0.101 0.000 1.222 182 P CA 0.368 63.513 63.100 0.076 0.000 0.767 182 P CB 0.360 32.105 31.700 0.075 0.000 0.801 183 I N 2.402 123.036 120.570 0.107 0.000 2.468 183 I HA 0.392 4.561 4.170 -0.002 0.000 0.285 183 I C 0.271 176.486 176.117 0.163 0.000 1.039 183 I CA -1.136 60.242 61.300 0.130 0.000 1.074 183 I CB 1.918 39.973 38.000 0.091 0.000 1.228 183 I HN 0.259 nan 8.210 nan 0.000 0.436 184 A N 6.219 129.157 122.820 0.196 0.000 2.546 184 A HA 0.237 4.556 4.320 -0.002 0.000 0.243 184 A C -0.806 176.941 177.584 0.272 0.000 1.063 184 A CA 0.534 52.688 52.037 0.195 0.000 0.757 184 A CB -0.037 19.020 19.000 0.094 0.000 0.991 184 A HN 0.508 nan 8.150 nan 0.000 0.503 185 F N 3.252 123.262 119.950 0.101 0.000 2.375 185 F HA 0.489 5.015 4.527 -0.002 0.000 0.361 185 F C 0.374 176.268 175.800 0.156 0.000 1.117 185 F CA -1.023 57.053 58.000 0.126 0.000 1.037 185 F CB 1.479 40.571 39.000 0.154 0.000 1.192 185 F HN 0.425 nan 8.300 nan 0.000 0.452 186 S N 6.207 121.947 115.700 0.067 0.000 2.422 186 S HA 0.596 5.065 4.470 -0.002 0.000 0.308 186 S C -0.830 173.674 174.600 -0.160 0.000 1.097 186 S CA -0.326 57.854 58.200 -0.032 0.000 1.099 186 S CB -0.257 62.972 63.200 0.049 0.000 0.976 186 S HN 0.659 nan 8.310 nan 0.000 0.471 187 c N 3.926 122.454 118.600 -0.120 0.000 2.382 187 c HA 0.531 5.100 4.570 -0.002 0.000 0.327 187 c C 1.438 175.621 174.090 0.155 0.000 1.250 187 c CA -0.737 55.578 56.329 -0.024 0.000 1.707 187 c CB 1.121 43.564 42.510 -0.111 0.000 2.272 187 c HN 0.940 nan 8.230 nan 0.000 0.506 188 S N 0.525 116.369 115.700 0.241 0.000 2.540 188 S HA -0.035 4.434 4.470 -0.002 0.000 0.218 188 S C 1.363 176.133 174.600 0.283 0.000 0.977 188 S CA -0.364 58.011 58.200 0.293 0.000 0.918 188 S CB -0.121 63.333 63.200 0.422 0.000 0.806 188 S HN 0.931 nan 8.310 nan 0.000 0.496 189 W N 4.779 125.848 121.300 -0.384 0.000 2.290 189 W HA -0.155 4.504 4.660 -0.002 0.000 0.328 189 W C -1.628 174.770 176.519 -0.202 0.000 1.272 189 W CA 1.599 58.584 57.345 -0.601 0.000 1.262 189 W CB -1.817 26.865 29.460 -1.297 0.000 1.151 189 W HN 0.231 nan 8.180 nan 0.000 0.473 190 P HA -0.144 nan 4.420 nan 0.000 0.218 190 P C 1.456 178.708 177.300 -0.079 0.000 1.148 190 P CA 2.977 65.901 63.100 -0.294 0.000 0.822 190 P CB -0.510 31.001 31.700 -0.315 0.000 0.784 191 A N -1.019 121.808 122.820 0.011 0.000 2.019 191 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 191 A C 1.890 179.351 177.584 -0.205 0.000 1.164 191 A CA 1.108 53.079 52.037 -0.109 0.000 0.644 191 A CB -1.698 17.211 19.000 -0.152 0.000 0.805 191 A HN 0.160 nan 8.150 nan 0.000 0.449 192 Y N -0.159 120.148 120.300 0.012 0.000 2.546 192 Y HA 0.057 4.606 4.550 -0.002 0.000 0.287 192 Y C 1.456 177.368 175.900 0.021 0.000 1.158 192 Y CA 0.841 58.961 58.100 0.033 0.000 1.307 192 Y CB 0.491 39.009 38.460 0.097 0.000 1.036 192 Y HN 0.282 nan 8.280 nan 0.000 0.532 193 E N -1.137 119.111 120.200 0.081 0.000 2.538 193 E HA 0.245 4.594 4.350 -0.002 0.000 0.207 193 E C 1.586 178.164 176.600 -0.036 0.000 1.002 193 E CA 0.569 56.974 56.400 0.008 0.000 0.952 193 E CB 0.796 30.443 29.700 -0.088 0.000 1.031 193 E HN 0.397 nan 8.360 nan 0.000 0.476 194 G N 0.783 109.564 108.800 -0.031 0.000 2.195 194 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.246 194 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.246 194 G C 1.050 175.994 174.900 0.073 0.000 0.984 194 G CA 0.318 45.421 45.100 0.005 0.000 0.633 194 G HN 0.739 nan 8.290 nan 0.000 0.525 195 G N -1.204 107.609 108.800 0.022 0.000 2.184 195 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.264 195 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.264 195 G C 0.227 175.243 174.900 0.193 0.000 0.975 195 G CA 0.990 46.187 45.100 0.161 0.000 0.642 195 G HN 1.512 nan 8.290 nan 0.000 0.536 196 L N 0.829 122.059 121.223 0.010 0.000 2.371 196 L HA 0.560 4.899 4.340 -0.002 0.000 0.262 196 L C -2.093 174.701 176.870 -0.127 0.000 1.006 196 L CA -2.667 52.142 54.840 -0.053 0.000 0.818 196 L CB 2.566 44.531 42.059 -0.157 0.000 1.354 196 L HN -0.151 nan 8.230 nan 0.000 0.415 197 P HA 0.108 nan 4.420 nan 0.000 0.269 197 P C -2.199 175.042 177.300 -0.098 0.000 1.215 197 P CA -0.897 62.130 63.100 -0.121 0.000 0.780 197 P CB 0.121 31.774 31.700 -0.078 0.000 0.898 198 P HA 0.110 nan 4.420 nan 0.000 0.235 198 P C 1.328 178.546 177.300 -0.135 0.000 1.177 198 P CA 0.751 63.790 63.100 -0.102 0.000 0.785 198 P CB 0.305 31.962 31.700 -0.071 0.000 0.885 199 R N -0.169 120.251 120.500 -0.133 0.000 2.096 199 R HA 0.032 4.371 4.340 -0.002 0.000 0.235 199 R C 0.593 176.728 176.300 -0.275 0.000 1.127 199 R CA 0.659 56.670 56.100 -0.149 0.000 0.968 199 R CB -0.358 29.881 30.300 -0.102 0.000 0.861 199 R HN 0.087 nan 8.270 nan 0.000 0.440 200 V N 1.402 121.095 119.914 -0.368 0.000 2.427 200 V HA 0.124 4.243 4.120 -0.002 0.000 0.286 200 V C -0.150 175.571 176.094 -0.621 0.000 1.034 200 V CA -0.515 61.397 62.300 -0.647 0.000 0.893 200 V CB 1.504 32.840 31.823 -0.812 0.000 0.982 200 V HN 0.159 nan 8.190 nan 0.000 0.452 201 Q N 3.040 122.418 119.800 -0.703 0.000 2.466 201 Q HA 0.283 4.622 4.340 -0.002 0.000 0.242 201 Q C -0.367 175.282 176.000 -0.585 0.000 1.046 201 Q CA -0.462 55.041 55.803 -0.499 0.000 0.841 201 Q CB 0.670 29.198 28.738 -0.349 0.000 1.193 201 Q HN 0.791 nan 8.270 nan 0.000 0.508 202 Y N 0.742 120.802 120.300 -0.400 0.000 2.439 202 Y HA -0.213 4.336 4.550 -0.002 0.000 0.292 202 Y C 2.525 178.188 175.900 -0.394 0.000 1.130 202 Y CA 1.536 59.345 58.100 -0.484 0.000 1.254 202 Y CB 0.242 38.474 38.460 -0.380 0.000 1.000 202 Y HN 0.662 nan 8.280 nan 0.000 0.554 203 S N -0.347 115.269 115.700 -0.140 0.000 2.368 203 S HA -0.208 4.261 4.470 -0.002 0.000 0.225 203 S C 2.009 176.520 174.600 -0.148 0.000 1.030 203 S CA 1.302 59.425 58.200 -0.129 0.000 0.999 203 S CB -0.953 62.191 63.200 -0.094 0.000 0.844 203 S HN 0.366 nan 8.310 nan 0.000 0.459 204 L N 1.516 122.635 121.223 -0.173 0.000 2.027 204 L HA 0.174 4.513 4.340 -0.002 0.000 0.206 204 L C 2.370 179.163 176.870 -0.129 0.000 1.074 204 L CA 1.453 56.221 54.840 -0.121 0.000 0.745 204 L CB -0.830 41.167 42.059 -0.103 0.000 0.898 204 L HN 0.339 nan 8.230 nan 0.000 0.433 205 L N -0.475 120.562 121.223 -0.310 0.000 2.042 205 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 205 L C 2.650 179.422 176.870 -0.163 0.000 1.076 205 L CA 1.399 56.029 54.840 -0.349 0.000 0.749 205 L CB -0.860 40.679 42.059 -0.866 0.000 0.893 205 L HN 0.417 nan 8.230 nan 0.000 0.432 206 A N -0.579 122.108 122.820 -0.222 0.000 1.978 206 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 206 A C 1.846 179.415 177.584 -0.024 0.000 1.170 206 A CA 2.175 54.177 52.037 -0.058 0.000 0.636 206 A CB -0.460 18.344 19.000 -0.325 0.000 0.810 206 A HN 0.379 nan 8.150 nan 0.000 0.448 207 D N -0.688 119.700 120.400 -0.020 0.000 2.249 207 D HA 0.003 4.642 4.640 -0.002 0.000 0.205 207 D C 1.709 178.080 176.300 0.118 0.000 0.962 207 D CA 1.330 55.349 54.000 0.032 0.000 0.860 207 D CB -0.034 40.773 40.800 0.013 0.000 0.955 207 D HN 0.734 nan 8.370 nan 0.000 0.505 208 I N -3.202 117.470 120.570 0.170 0.000 4.181 208 I HA 0.275 4.444 4.170 -0.002 0.000 0.331 208 I C -0.132 176.226 176.117 0.402 0.000 1.312 208 I CA -0.159 61.305 61.300 0.273 0.000 1.146 208 I CB 0.443 38.622 38.000 0.298 0.000 1.074 208 I HN -0.218 nan 8.210 nan 0.000 0.402 209 c N 0.868 119.681 118.600 0.356 0.000 2.712 209 c HA 0.367 4.936 4.570 -0.002 0.000 0.308 209 c C 1.128 175.439 174.090 0.369 0.000 1.201 209 c CA -0.429 56.116 56.329 0.359 0.000 1.554 209 c CB 1.328 44.025 42.510 0.312 0.000 2.117 209 c HN 0.351 nan 8.230 nan 0.000 0.480 210 N N 0.504 119.368 118.700 0.273 0.000 2.376 210 N HA 0.211 4.950 4.740 -0.002 0.000 0.177 210 N C -0.116 175.424 175.510 0.051 0.000 1.024 210 N CA 0.713 53.870 53.050 0.178 0.000 0.893 210 N CB 0.098 38.699 38.487 0.191 0.000 0.980 210 N HN 0.709 nan 8.380 nan 0.000 0.439 211 L N -3.445 117.794 121.223 0.028 0.000 2.653 211 L HA 0.632 4.971 4.340 -0.002 0.000 0.257 211 L C -2.173 174.694 176.870 -0.006 0.000 0.969 211 L CA -1.350 53.363 54.840 -0.213 0.000 0.869 211 L CB 0.942 42.958 42.059 -0.072 0.000 1.439 211 L HN -0.007 nan 8.230 nan 0.000 0.414 212 W N 0.093 121.472 121.300 0.130 0.000 3.129 212 W HA 0.721 5.380 4.660 -0.002 0.000 0.333 212 W C -1.046 175.563 176.519 0.150 0.000 1.141 212 W CA -0.989 56.417 57.345 0.102 0.000 1.224 212 W CB 0.959 30.477 29.460 0.097 0.000 1.393 212 W HN 0.410 nan 8.180 nan 0.000 0.499 213 R N 2.924 123.622 120.500 0.330 0.000 2.288 213 R HA 0.107 4.446 4.340 -0.002 0.000 0.330 213 R C 0.061 176.554 176.300 0.322 0.000 1.069 213 R CA -0.073 56.195 56.100 0.280 0.000 0.941 213 R CB 0.517 30.931 30.300 0.190 0.000 0.998 213 R HN 0.729 nan 8.270 nan 0.000 0.452 214 N N 1.429 120.372 118.700 0.404 0.000 2.415 214 N HA -0.050 4.689 4.740 -0.002 0.000 0.176 214 N C -0.065 175.456 175.510 0.018 0.000 1.042 214 N CA 0.838 54.086 53.050 0.330 0.000 0.902 214 N CB 0.049 38.822 38.487 0.475 0.000 0.986 214 N HN 0.514 nan 8.380 nan 0.000 0.447 215 Y N 0.118 120.298 120.300 -0.201 0.000 2.974 215 Y HA 0.296 4.845 4.550 -0.001 0.000 0.310 215 Y C -1.107 174.645 175.900 -0.246 0.000 1.551 215 Y CA -1.655 56.148 58.100 -0.494 0.000 1.084 215 Y CB 0.623 38.605 38.460 -0.796 0.000 1.446 215 Y HN -0.201 nan 8.280 nan 0.000 0.472 216 D N 1.610 121.414 120.400 -0.994 0.000 2.449 216 D HA 0.072 4.711 4.640 -0.002 0.000 0.236 216 D C -0.973 175.208 176.300 -0.197 0.000 1.149 216 D CA 0.570 54.192 54.000 -0.630 0.000 0.878 216 D CB 0.336 40.679 40.800 -0.762 0.000 1.198 216 D HN 0.317 nan 8.370 nan 0.000 0.446 217 D N 0.744 121.084 120.400 -0.099 0.000 2.493 217 D HA 0.035 4.674 4.640 -0.002 0.000 0.240 217 D C 0.366 176.722 176.300 0.093 0.000 1.142 217 D CA 0.041 54.069 54.000 0.047 0.000 0.872 217 D CB 0.368 41.226 40.800 0.097 0.000 1.173 217 D HN 0.283 nan 8.370 nan 0.000 0.467 218 I N 2.363 123.023 120.570 0.151 0.000 2.634 218 I HA -0.033 4.136 4.170 -0.002 0.000 0.284 218 I C -0.011 176.193 176.117 0.145 0.000 1.124 218 I CA -0.136 61.261 61.300 0.162 0.000 1.417 218 I CB 0.296 38.404 38.000 0.180 0.000 1.396 218 I HN 0.147 nan 8.210 nan 0.000 0.571 219 Q N 4.901 124.787 119.800 0.143 0.000 2.359 219 Q HA 0.229 4.568 4.340 -0.002 0.000 0.275 219 Q C -0.911 175.154 176.000 0.107 0.000 1.082 219 Q CA -0.688 55.185 55.803 0.116 0.000 0.849 219 Q CB 1.210 30.022 28.738 0.124 0.000 1.377 219 Q HN 0.491 nan 8.270 nan 0.000 0.452 220 D N 1.468 121.915 120.400 0.078 0.000 2.662 220 D HA 0.106 4.745 4.640 -0.002 0.000 0.228 220 D C -0.875 175.501 176.300 0.127 0.000 1.093 220 D CA 0.253 54.305 54.000 0.086 0.000 1.075 220 D CB -0.366 40.485 40.800 0.086 0.000 1.122 220 D HN 0.491 nan 8.370 nan 0.000 0.475 221 S N 0.667 116.469 115.700 0.171 0.000 2.547 221 S HA 0.158 4.627 4.470 -0.002 0.000 0.270 221 S C 0.611 175.406 174.600 0.326 0.000 1.150 221 S CA -1.064 57.281 58.200 0.242 0.000 0.850 221 S CB 0.448 63.795 63.200 0.246 0.000 1.118 221 S HN 0.395 nan 8.310 nan 0.000 0.461 222 W N 1.415 122.801 121.300 0.142 0.000 2.388 222 W HA -0.108 4.551 4.660 -0.002 0.000 0.294 222 W C 1.384 178.014 176.519 0.186 0.000 1.212 222 W CA 1.060 58.485 57.345 0.133 0.000 1.271 222 W CB -0.156 29.377 29.460 0.122 0.000 1.126 222 W HN 0.917 nan 8.180 nan 0.000 0.535 223 W N 1.340 122.682 121.300 0.071 0.000 2.338 223 W HA -0.285 4.374 4.660 -0.002 0.000 0.304 223 W C 2.881 179.373 176.519 -0.046 0.000 1.212 223 W CA 3.015 60.342 57.345 -0.031 0.000 1.264 223 W CB -0.765 28.721 29.460 0.043 0.000 1.142 223 W HN -0.209 nan 8.180 nan 0.000 0.512 224 S N -0.493 115.389 115.700 0.304 0.000 2.368 224 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 224 S C 1.801 176.387 174.600 -0.024 0.000 1.029 224 S CA 1.793 60.098 58.200 0.175 0.000 0.988 224 S CB -0.801 62.565 63.200 0.276 0.000 0.838 224 S HN 0.089 nan 8.310 nan 0.000 0.462 225 V N 2.335 122.212 119.914 -0.060 0.000 2.287 225 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 225 V C 2.442 178.398 176.094 -0.230 0.000 1.053 225 V CA 1.993 64.227 62.300 -0.109 0.000 1.027 225 V CB -0.766 30.929 31.823 -0.214 0.000 0.646 225 V HN 0.483 nan 8.190 nan 0.000 0.447 226 L N 0.765 121.668 121.223 -0.532 0.000 2.083 226 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 226 L C 2.739 179.414 176.870 -0.326 0.000 1.083 226 L CA 1.944 56.487 54.840 -0.495 0.000 0.752 226 L CB -0.718 40.955 42.059 -0.643 0.000 0.899 226 L HN 0.586 nan 8.230 nan 0.000 0.433 227 S N -0.165 115.264 115.700 -0.452 0.000 2.387 227 S HA -0.105 4.364 4.470 -0.002 0.000 0.226 227 S C 1.906 176.543 174.600 0.062 0.000 1.026 227 S CA 0.680 58.678 58.200 -0.338 0.000 0.972 227 S CB -0.483 62.288 63.200 -0.715 0.000 0.814 227 S HN 0.337 nan 8.310 nan 0.000 0.477 228 I N 1.155 121.820 120.570 0.159 0.000 2.202 228 I HA -0.099 4.070 4.170 -0.002 0.000 0.242 228 I C 2.572 178.880 176.117 0.319 0.000 1.091 228 I CA 1.075 62.606 61.300 0.385 0.000 1.368 228 I CB -0.382 37.861 38.000 0.406 0.000 1.058 228 I HN 0.265 nan 8.210 nan 0.000 0.410 229 L N 0.715 122.029 121.223 0.153 0.000 2.013 229 L HA -0.291 4.048 4.340 -0.002 0.000 0.212 229 L C 2.401 179.350 176.870 0.130 0.000 1.073 229 L CA 1.856 56.751 54.840 0.092 0.000 0.753 229 L CB -0.601 41.474 42.059 0.027 0.000 0.890 229 L HN 0.366 nan 8.230 nan 0.000 0.432 230 N N -0.754 117.991 118.700 0.075 0.000 2.120 230 N HA -0.282 4.457 4.740 -0.002 0.000 0.188 230 N C 1.653 177.160 175.510 -0.005 0.000 1.024 230 N CA 1.524 54.591 53.050 0.028 0.000 0.852 230 N CB -0.372 38.102 38.487 -0.021 0.000 1.003 230 N HN 0.376 nan 8.380 nan 0.000 0.424 231 W N 0.052 121.243 121.300 -0.182 0.000 2.358 231 W HA -0.029 4.631 4.660 -0.001 0.000 0.303 231 W C 1.643 177.990 176.519 -0.286 0.000 1.208 231 W CA 1.296 58.425 57.345 -0.360 0.000 1.274 231 W CB -0.640 28.265 29.460 -0.926 0.000 1.138 231 W HN 0.044 nan 8.180 nan 0.000 0.515 232 F N -0.534 119.384 119.950 -0.053 0.000 2.234 232 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 232 F C 2.196 177.875 175.800 -0.202 0.000 1.087 232 F CA 1.608 59.526 58.000 -0.136 0.000 1.340 232 F CB -0.852 38.120 39.000 -0.047 0.000 1.031 232 F HN -0.309 nan 8.300 nan 0.000 0.500 233 V N -0.523 119.396 119.914 0.008 0.000 2.346 233 V HA -0.221 3.898 4.120 -0.002 0.000 0.244 233 V C 2.088 178.047 176.094 -0.225 0.000 1.037 233 V CA 1.686 63.955 62.300 -0.051 0.000 1.029 233 V CB -0.527 31.311 31.823 0.025 0.000 0.663 233 V HN 0.249 nan 8.190 nan 0.000 0.454 234 E N -0.501 119.470 120.200 -0.380 0.000 2.130 234 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 234 E C 1.359 177.513 176.600 -0.743 0.000 0.998 234 E CA 1.282 57.322 56.400 -0.601 0.000 0.806 234 E CB -0.058 29.139 29.700 -0.838 0.000 0.738 234 E HN 0.690 nan 8.360 nan 0.000 0.459 235 H N -0.306 118.463 119.070 -0.502 0.000 2.469 235 H HA 0.073 4.628 4.556 -0.002 0.000 0.286 235 H C 1.401 176.495 175.328 -0.390 0.000 1.106 235 H CA 0.168 55.896 56.048 -0.533 0.000 1.055 235 H CB 0.287 29.503 29.762 -0.910 0.000 1.618 235 H HN 0.365 nan 8.280 nan 0.000 0.559 236 Q N 0.257 119.937 119.800 -0.200 0.000 2.167 236 Q HA -0.129 4.210 4.340 -0.002 0.000 0.202 236 Q C 0.538 176.478 176.000 -0.100 0.000 0.970 236 Q CA 1.354 57.089 55.803 -0.114 0.000 0.855 236 Q CB 0.104 28.803 28.738 -0.065 0.000 0.911 236 Q HN 0.042 nan 8.270 nan 0.000 0.438 237 D N 1.263 121.600 120.400 -0.106 0.000 2.149 237 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 237 D C 1.855 178.101 176.300 -0.089 0.000 0.990 237 D CA 1.158 55.107 54.000 -0.085 0.000 0.839 237 D CB -0.057 40.695 40.800 -0.080 0.000 0.948 237 D HN 0.391 nan 8.370 nan 0.000 0.460 238 I N -0.203 120.299 120.570 -0.115 0.000 2.400 238 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 238 I C 2.201 178.205 176.117 -0.190 0.000 1.109 238 I CA 0.546 61.766 61.300 -0.134 0.000 1.425 238 I CB 0.054 37.968 38.000 -0.142 0.000 1.094 238 I HN -0.060 nan 8.210 nan 0.000 0.425 239 L N -0.214 120.887 121.223 -0.204 0.000 2.162 239 L HA -0.083 4.255 4.340 -0.002 0.000 0.205 239 L C 2.600 179.423 176.870 -0.077 0.000 1.086 239 L CA 0.575 55.286 54.840 -0.214 0.000 0.778 239 L CB -0.650 41.298 42.059 -0.184 0.000 0.928 239 L HN 0.280 nan 8.230 nan 0.000 0.446 240 Q N 1.171 120.949 119.800 -0.037 0.000 2.061 240 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 240 Q C -0.474 175.531 176.000 0.008 0.000 0.984 240 Q CA 2.068 57.874 55.803 0.006 0.000 0.846 240 Q CB -1.148 27.591 28.738 0.001 0.000 0.902 240 Q HN 0.315 nan 8.270 nan 0.000 0.421 241 P HA -0.086 nan 4.420 nan 0.000 0.221 241 P C 1.434 178.751 177.300 0.029 0.000 1.150 241 P CA 1.441 64.541 63.100 0.001 0.000 0.800 241 P CB -0.296 31.393 31.700 -0.019 0.000 0.787 242 V N -3.719 116.204 119.914 0.016 0.000 3.217 242 V HA 0.240 4.359 4.120 -0.002 0.000 0.264 242 V C 0.978 177.246 176.094 0.290 0.000 1.135 242 V CA 0.493 62.848 62.300 0.091 0.000 1.142 242 V CB -1.572 30.214 31.823 -0.060 0.000 0.754 242 V HN -0.020 nan 8.190 nan 0.000 0.484 243 A N -0.113 122.811 122.820 0.174 0.000 2.316 243 A HA 0.854 5.173 4.320 -0.002 0.000 0.284 243 A C 0.438 177.905 177.584 -0.195 0.000 1.115 243 A CA 0.376 52.442 52.037 0.049 0.000 0.812 243 A CB 0.504 19.565 19.000 0.101 0.000 1.064 243 A HN 1.440 nan 8.150 nan 0.000 0.489 244 G N 0.124 108.409 108.800 -0.857 0.000 2.322 244 G HA2 0.494 4.453 3.960 -0.002 0.000 0.295 244 G HA3 0.494 4.453 3.960 -0.002 0.000 0.295 244 G C -3.526 170.319 174.900 -1.758 0.000 1.369 244 G CA -0.802 43.709 45.100 -0.982 0.000 0.821 244 G HN 0.464 nan 8.290 nan 0.000 0.536 245 P HA 0.277 nan 4.420 nan 0.000 0.258 245 P C 1.074 178.005 177.300 -0.614 0.000 1.172 245 P CA 2.266 65.045 63.100 -0.535 0.000 0.762 245 P CB 0.699 32.324 31.700 -0.125 0.000 0.764 246 G N 2.957 111.464 108.800 -0.488 0.000 2.217 246 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.246 246 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.246 246 G C -0.197 174.537 174.900 -0.278 0.000 0.990 246 G CA 0.320 45.293 45.100 -0.210 0.000 0.627 246 G HN 0.909 nan 8.290 nan 0.000 0.522 247 H N -3.251 115.337 119.070 -0.802 0.000 3.275 247 H HA 0.580 5.135 4.556 -0.002 0.000 0.326 247 H C -0.875 173.850 175.328 -1.005 0.000 1.096 247 H CA -1.604 54.079 56.048 -0.607 0.000 1.579 247 H CB -0.232 29.512 29.762 -0.030 0.000 1.834 247 H HN 0.332 nan 8.280 nan 0.000 0.510 248 W N 1.687 122.605 121.300 -0.637 0.000 2.627 248 W HA 0.456 5.115 4.660 -0.002 0.000 0.339 248 W C -0.164 175.676 176.519 -1.131 0.000 1.058 248 W CA -0.946 56.005 57.345 -0.658 0.000 1.223 248 W CB 1.117 30.334 29.460 -0.405 0.000 1.389 248 W HN 0.429 nan 8.180 nan 0.000 0.541 249 N N 2.033 120.513 118.700 -0.367 0.000 2.518 249 N HA 0.009 4.748 4.740 -0.002 0.000 0.266 249 N C -1.102 174.309 175.510 -0.165 0.000 1.196 249 N CA 0.303 53.220 53.050 -0.221 0.000 0.947 249 N CB 0.887 39.518 38.487 0.240 0.000 1.098 249 N HN 0.385 nan 8.380 nan 0.000 0.450 250 D N 1.647 122.014 120.400 -0.056 0.000 2.454 250 D HA 0.258 4.897 4.640 -0.002 0.000 0.247 250 D C -1.971 174.360 176.300 0.053 0.000 1.129 250 D CA -1.977 51.999 54.000 -0.039 0.000 0.877 250 D CB 1.426 42.229 40.800 0.005 0.000 1.082 250 D HN 0.229 nan 8.370 nan 0.000 0.537 251 P HA 0.124 nan 4.420 nan 0.000 0.249 251 P C -0.328 177.045 177.300 0.121 0.000 1.241 251 P CA 0.117 63.042 63.100 -0.292 0.000 0.781 251 P CB 0.358 31.282 31.700 -1.294 0.000 1.088 252 D N -1.560 118.953 120.400 0.187 0.000 8.377 252 D HA -0.107 4.532 4.640 -0.002 0.000 0.332 252 D C -0.201 176.325 176.300 0.376 0.000 2.717 252 D CA 0.013 54.172 54.000 0.265 0.000 2.017 252 D CB -1.006 39.942 40.800 0.247 0.000 1.168 252 D HN -0.122 nan 8.370 nan 0.000 1.135 253 M N 0.494 120.233 119.600 0.230 0.000 2.232 253 M HA 0.220 4.699 4.480 -0.002 0.000 0.321 253 M C 0.336 176.640 176.300 0.005 0.000 1.101 253 M CA 0.075 55.450 55.300 0.125 0.000 1.181 253 M CB 0.235 32.864 32.600 0.049 0.000 1.432 253 M HN 0.216 nan 8.290 nan 0.000 0.457 254 L N 2.579 123.743 121.223 -0.098 0.000 2.397 254 L HA 0.094 4.433 4.340 -0.002 0.000 0.271 254 L C 0.724 177.478 176.870 -0.193 0.000 1.148 254 L CA -0.121 54.561 54.840 -0.264 0.000 0.825 254 L CB 0.418 42.369 42.059 -0.180 0.000 1.117 254 L HN 0.739 nan 8.230 nan 0.000 0.456 255 L N 3.641 124.734 121.223 -0.217 0.000 2.607 255 L HA 0.226 4.565 4.340 -0.002 0.000 0.228 255 L C 0.487 177.277 176.870 -0.134 0.000 1.123 255 L CA -0.198 54.556 54.840 -0.142 0.000 0.890 255 L CB 0.129 42.130 42.059 -0.095 0.000 1.103 255 L HN 0.515 nan 8.230 nan 0.000 0.468 256 I N 0.879 121.369 120.570 -0.134 0.000 2.668 256 I HA 0.068 4.237 4.170 -0.002 0.000 0.285 256 I C 1.394 177.447 176.117 -0.106 0.000 1.168 256 I CA 1.095 62.334 61.300 -0.101 0.000 1.424 256 I CB 0.440 38.403 38.000 -0.061 0.000 1.377 256 I HN 0.295 nan 8.210 nan 0.000 0.560 257 G N 3.423 112.150 108.800 -0.121 0.000 2.195 257 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.224 257 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.224 257 G C 0.432 175.161 174.900 -0.286 0.000 0.990 257 G CA -0.262 44.747 45.100 -0.152 0.000 0.639 257 G HN 0.536 nan 8.290 nan 0.000 0.514 258 N N -0.609 117.905 118.700 -0.310 0.000 2.737 258 N HA 0.682 5.421 4.740 -0.002 0.000 0.292 258 N C 0.978 176.151 175.510 -0.561 0.000 1.367 258 N CA 0.210 52.945 53.050 -0.526 0.000 0.818 258 N CB -0.222 38.099 38.487 -0.276 0.000 1.109 258 N HN 0.055 nan 8.380 nan 0.000 0.466 259 F N -0.739 119.173 119.950 -0.064 0.000 2.680 259 F HA 0.368 4.894 4.527 -0.002 0.000 0.290 259 F C 2.125 177.909 175.800 -0.027 0.000 1.114 259 F CA -0.058 57.914 58.000 -0.047 0.000 1.333 259 F CB -0.221 38.746 39.000 -0.055 0.000 1.091 259 F HN 0.437 nan 8.300 nan 0.000 0.606 260 G N 0.460 109.353 108.800 0.156 0.000 2.744 260 G HA2 0.192 4.151 3.960 -0.002 0.000 0.211 260 G HA3 0.192 4.151 3.960 -0.002 0.000 0.211 260 G C 0.537 175.493 174.900 0.093 0.000 1.146 260 G CA 0.058 45.235 45.100 0.128 0.000 0.787 260 G HN 0.044 nan 8.290 nan 0.000 0.534 261 L N 2.255 123.503 121.223 0.042 0.000 2.295 261 L HA 0.377 4.716 4.340 -0.002 0.000 0.285 261 L C 0.813 177.641 176.870 -0.070 0.000 1.035 261 L CA -0.738 54.097 54.840 -0.008 0.000 0.806 261 L CB 1.793 43.846 42.059 -0.011 0.000 1.214 261 L HN 0.175 nan 8.230 nan 0.000 0.426 262 S N 2.075 117.698 115.700 -0.128 0.000 2.617 262 S HA 0.082 4.551 4.470 -0.002 0.000 0.259 262 S C 0.953 175.459 174.600 -0.156 0.000 1.301 262 S CA -0.571 57.546 58.200 -0.137 0.000 0.984 262 S CB 0.916 64.013 63.200 -0.171 0.000 0.954 262 S HN 0.568 nan 8.310 nan 0.000 0.572 263 L N 0.898 122.039 121.223 -0.136 0.000 1.989 263 L HA -0.087 4.252 4.340 -0.002 0.000 0.211 263 L C 2.566 179.325 176.870 -0.184 0.000 1.071 263 L CA 2.018 56.773 54.840 -0.141 0.000 0.749 263 L CB -1.313 40.676 42.059 -0.117 0.000 0.890 263 L HN 0.773 nan 8.230 nan 0.000 0.431 264 E N -0.377 119.705 120.200 -0.197 0.000 2.085 264 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 264 E C 2.187 178.629 176.600 -0.263 0.000 0.994 264 E CA 1.605 57.880 56.400 -0.208 0.000 0.801 264 E CB -0.270 29.321 29.700 -0.182 0.000 0.743 264 E HN 0.698 nan 8.360 nan 0.000 0.453 265 Q N 0.158 119.716 119.800 -0.404 0.000 2.119 265 Q HA -0.045 4.294 4.340 -0.002 0.000 0.201 265 Q C 2.313 178.181 176.000 -0.220 0.000 0.972 265 Q CA 1.309 56.755 55.803 -0.596 0.000 0.847 265 Q CB 0.027 28.240 28.738 -0.875 0.000 0.903 265 Q HN 0.072 nan 8.270 nan 0.000 0.433 266 S N 0.550 116.148 115.700 -0.171 0.000 2.368 266 S HA -0.100 4.369 4.470 -0.002 0.000 0.224 266 S C 1.774 176.323 174.600 -0.084 0.000 1.029 266 S CA 0.940 59.076 58.200 -0.108 0.000 0.988 266 S CB -0.117 63.020 63.200 -0.104 0.000 0.838 266 S HN 0.296 nan 8.310 nan 0.000 0.462 267 R N 1.100 121.516 120.500 -0.140 0.000 2.120 267 R HA -0.004 4.335 4.340 -0.002 0.000 0.234 267 R C 2.526 178.844 176.300 0.029 0.000 1.123 267 R CA 1.168 57.171 56.100 -0.161 0.000 0.975 267 R CB -0.441 29.516 30.300 -0.573 0.000 0.866 267 R HN 0.409 nan 8.270 nan 0.000 0.446 268 A N 0.749 123.565 122.820 -0.006 0.000 1.873 268 A HA -0.220 4.099 4.320 -0.002 0.000 0.215 268 A C 2.073 179.656 177.584 -0.001 0.000 1.186 268 A CA 1.174 53.237 52.037 0.044 0.000 0.616 268 A CB -0.474 18.615 19.000 0.148 0.000 0.823 268 A HN 0.321 nan 8.150 nan 0.000 0.442 269 Q N -1.489 118.307 119.800 -0.007 0.000 2.084 269 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 269 Q C 2.068 177.980 176.000 -0.146 0.000 0.978 269 Q CA 1.912 57.604 55.803 -0.185 0.000 0.844 269 Q CB -0.174 28.329 28.738 -0.391 0.000 0.898 269 Q HN 0.605 nan 8.270 nan 0.000 0.426 270 M N 0.214 119.786 119.600 -0.045 0.000 2.086 270 M HA -0.142 4.337 4.480 -0.002 0.000 0.261 270 M C 1.949 178.307 176.300 0.097 0.000 1.067 270 M CA 2.057 57.386 55.300 0.048 0.000 1.116 270 M CB -0.463 32.219 32.600 0.136 0.000 1.348 270 M HN 0.230 nan 8.290 nan 0.000 0.407 271 A N -0.298 122.590 122.820 0.114 0.000 1.902 271 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 271 A C 2.152 179.735 177.584 -0.002 0.000 1.181 271 A CA 1.854 53.932 52.037 0.069 0.000 0.623 271 A CB -1.096 17.983 19.000 0.131 0.000 0.818 271 A HN 0.577 nan 8.150 nan 0.000 0.443 272 L N -2.438 118.763 121.223 -0.036 0.000 2.109 272 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 272 L C 2.626 179.520 176.870 0.040 0.000 1.086 272 L CA 0.780 55.538 54.840 -0.137 0.000 0.760 272 L CB -0.415 41.488 42.059 -0.261 0.000 0.910 272 L HN 0.599 nan 8.230 nan 0.000 0.437 273 W N 0.295 121.471 121.300 -0.206 0.000 2.363 273 W HA -0.197 4.462 4.660 -0.001 0.000 0.296 273 W C 2.472 178.893 176.519 -0.163 0.000 1.212 273 W CA 1.188 58.422 57.345 -0.185 0.000 1.260 273 W CB -0.244 29.135 29.460 -0.134 0.000 1.131 273 W HN 0.169 nan 8.180 nan 0.000 0.530 274 T N 0.741 115.350 114.554 0.091 0.000 2.708 274 T HA -0.205 4.144 4.350 -0.002 0.000 0.266 274 T C 1.844 176.522 174.700 -0.037 0.000 1.037 274 T CA 2.138 64.238 62.100 0.001 0.000 1.146 274 T CB -0.689 68.181 68.868 0.004 0.000 0.865 274 T HN 0.112 nan 8.240 nan 0.000 0.435 275 V N 0.079 119.971 119.914 -0.037 0.000 2.759 275 V HA 0.092 4.211 4.120 -0.002 0.000 0.256 275 V C 1.944 178.014 176.094 -0.040 0.000 1.080 275 V CA 1.347 63.633 62.300 -0.023 0.000 1.101 275 V CB -1.097 30.724 31.823 -0.002 0.000 0.698 275 V HN 0.424 nan 8.190 nan 0.000 0.477 276 L N 0.865 122.020 121.223 -0.114 0.000 2.612 276 L HA 0.512 4.851 4.340 -0.002 0.000 0.230 276 L C 1.625 178.408 176.870 -0.146 0.000 1.140 276 L CA 0.398 55.142 54.840 -0.160 0.000 0.896 276 L CB -0.675 41.168 42.059 -0.360 0.000 1.065 276 L HN 0.476 nan 8.230 nan 0.000 0.447 277 A N 0.539 123.284 122.820 -0.126 0.000 2.687 277 A HA -0.146 4.173 4.320 -0.002 0.000 0.299 277 A C 0.723 178.130 177.584 -0.295 0.000 1.497 277 A CA 0.601 52.531 52.037 -0.179 0.000 0.751 277 A CB -1.855 17.137 19.000 -0.013 0.000 1.048 277 A HN 0.452 nan 8.150 nan 0.000 0.464 278 A N -0.146 122.495 122.820 -0.299 0.000 2.286 278 A HA 0.752 5.071 4.320 -0.002 0.000 0.286 278 A C -1.864 175.553 177.584 -0.278 0.000 1.097 278 A CA -1.608 50.228 52.037 -0.335 0.000 0.821 278 A CB 0.162 18.856 19.000 -0.510 0.000 1.076 278 A HN 0.372 nan 8.150 nan 0.000 0.490 279 P HA 0.112 nan 4.420 nan 0.000 0.265 279 P C -0.822 176.490 177.300 0.020 0.000 1.187 279 P CA 0.463 63.471 63.100 -0.153 0.000 0.766 279 P CB 0.239 31.888 31.700 -0.085 0.000 0.820 280 L N 3.679 124.915 121.223 0.023 0.000 2.494 280 L HA 0.306 4.645 4.340 -0.002 0.000 0.251 280 L C -0.144 176.854 176.870 0.214 0.000 1.119 280 L CA -0.139 54.786 54.840 0.141 0.000 1.026 280 L CB -0.364 41.759 42.059 0.106 0.000 1.370 280 L HN 0.200 nan 8.230 nan 0.000 0.426 281 L N 2.666 123.988 121.223 0.164 0.000 2.272 281 L HA 0.440 4.779 4.340 -0.002 0.000 0.284 281 L C 0.313 177.217 176.870 0.057 0.000 1.045 281 L CA -0.204 54.718 54.840 0.136 0.000 0.842 281 L CB 1.058 43.172 42.059 0.092 0.000 1.224 281 L HN 0.513 nan 8.230 nan 0.000 0.430 282 M N 1.735 121.360 119.600 0.041 0.000 2.232 282 M HA 0.140 4.619 4.480 -0.002 0.000 0.321 282 M C 0.421 176.544 176.300 -0.296 0.000 1.101 282 M CA 0.505 55.746 55.300 -0.098 0.000 1.181 282 M CB 0.975 33.495 32.600 -0.134 0.000 1.432 282 M HN 0.479 nan 8.290 nan 0.000 0.457 283 S N 0.895 116.403 115.700 -0.320 0.000 2.385 283 S HA 0.403 4.872 4.470 -0.002 0.000 0.191 283 S C -0.975 173.463 174.600 -0.270 0.000 1.196 283 S CA -0.451 57.456 58.200 -0.488 0.000 1.178 283 S CB 0.681 63.670 63.200 -0.352 0.000 1.258 283 S HN 0.855 nan 8.310 nan 0.000 0.430 284 T N 1.451 115.975 114.554 -0.049 0.000 2.802 284 T HA 0.344 4.693 4.350 -0.002 0.000 0.311 284 T C -2.160 172.704 174.700 0.274 0.000 1.405 284 T CA -0.458 61.632 62.100 -0.017 0.000 1.016 284 T CB 1.737 70.550 68.868 -0.092 0.000 1.352 284 T HN 0.338 nan 8.240 nan 0.000 0.498 285 D N 2.664 123.131 120.400 0.112 0.000 2.402 285 D HA 0.207 4.846 4.640 -0.002 0.000 0.235 285 D C 1.479 177.839 176.300 0.099 0.000 1.226 285 D CA -0.162 53.990 54.000 0.253 0.000 0.918 285 D CB 0.180 41.105 40.800 0.209 0.000 1.043 285 D HN 0.490 nan 8.370 nan 0.000 0.506 286 L N 3.121 124.364 121.223 0.033 0.000 2.549 286 L HA -0.037 4.302 4.340 -0.002 0.000 0.229 286 L C 2.199 179.080 176.870 0.018 0.000 1.158 286 L CA 0.519 55.327 54.840 -0.054 0.000 0.842 286 L CB -0.095 41.792 42.059 -0.285 0.000 0.952 286 L HN 0.211 nan 8.230 nan 0.000 0.452 287 R N -0.387 120.120 120.500 0.011 0.000 2.200 287 R HA -0.027 4.312 4.340 -0.002 0.000 0.208 287 R C 1.651 177.970 176.300 0.032 0.000 1.033 287 R CA 1.510 57.620 56.100 0.015 0.000 1.000 287 R CB -0.060 30.239 30.300 -0.001 0.000 0.906 287 R HN 0.403 nan 8.270 nan 0.000 0.462 288 T N -2.791 111.784 114.554 0.036 0.000 3.111 288 T HA 0.273 4.622 4.350 -0.002 0.000 0.284 288 T C 0.494 175.202 174.700 0.013 0.000 0.983 288 T CA -0.477 61.637 62.100 0.023 0.000 0.900 288 T CB 0.076 68.955 68.868 0.018 0.000 1.132 288 T HN 0.035 nan 8.240 nan 0.000 0.531 289 I N 4.213 124.804 120.570 0.035 0.000 2.775 289 I HA 0.179 4.348 4.170 -0.002 0.000 0.290 289 I C 0.744 176.886 176.117 0.041 0.000 1.203 289 I CA -0.120 61.203 61.300 0.040 0.000 1.433 289 I CB 0.700 38.767 38.000 0.112 0.000 1.354 289 I HN 0.502 nan 8.210 nan 0.000 0.579 290 S N 5.923 121.630 115.700 0.012 0.000 2.593 290 S HA 0.293 4.762 4.470 -0.002 0.000 0.269 290 S C 1.129 175.739 174.600 0.017 0.000 1.334 290 S CA -0.195 58.008 58.200 0.005 0.000 1.015 290 S CB 1.641 64.831 63.200 -0.017 0.000 0.912 290 S HN 0.811 nan 8.310 nan 0.000 0.541 291 A N 0.940 123.762 122.820 0.003 0.000 1.933 291 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 291 A C 2.306 179.887 177.584 -0.005 0.000 1.175 291 A CA 1.733 53.766 52.037 -0.007 0.000 0.628 291 A CB -1.106 17.885 19.000 -0.015 0.000 0.814 291 A HN 0.956 nan 8.150 nan 0.000 0.444 292 Q N -0.331 119.465 119.800 -0.006 0.000 2.050 292 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 292 Q C 1.818 177.820 176.000 0.003 0.000 0.980 292 Q CA 1.734 57.532 55.803 -0.009 0.000 0.840 292 Q CB -0.127 28.597 28.738 -0.023 0.000 0.898 292 Q HN 0.662 nan 8.270 nan 0.000 0.424 293 N N 0.139 118.844 118.700 0.008 0.000 2.188 293 N HA -0.164 4.575 4.740 -0.002 0.000 0.184 293 N C 1.657 177.224 175.510 0.094 0.000 1.018 293 N CA 1.225 54.294 53.050 0.032 0.000 0.858 293 N CB -0.254 38.240 38.487 0.011 0.000 0.989 293 N HN 0.349 nan 8.380 nan 0.000 0.426 294 M N 0.963 120.619 119.600 0.094 0.000 2.117 294 M HA -0.167 4.312 4.480 -0.002 0.000 0.262 294 M C 0.693 176.988 176.300 -0.009 0.000 1.065 294 M CA 1.633 56.977 55.300 0.073 0.000 1.114 294 M CB 0.025 32.608 32.600 -0.027 0.000 1.361 294 M HN -0.092 nan 8.290 nan 0.000 0.408 295 D N 0.499 120.901 120.400 0.003 0.000 2.178 295 D HA -0.120 4.519 4.640 -0.002 0.000 0.201 295 D C 1.839 178.192 176.300 0.088 0.000 0.980 295 D CA 1.312 55.323 54.000 0.018 0.000 0.842 295 D CB -0.317 40.498 40.800 0.024 0.000 0.948 295 D HN 0.469 nan 8.370 nan 0.000 0.472 296 I N 0.185 120.827 120.570 0.119 0.000 2.133 296 I HA -0.210 3.959 4.170 -0.002 0.000 0.238 296 I C 2.294 178.531 176.117 0.200 0.000 1.074 296 I CA 0.724 62.145 61.300 0.201 0.000 1.342 296 I CB -0.161 37.925 38.000 0.143 0.000 1.053 296 I HN -0.059 nan 8.210 nan 0.000 0.404 297 L N -0.075 121.272 121.223 0.206 0.000 2.201 297 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 297 L C 1.924 178.999 176.870 0.341 0.000 1.105 297 L CA 1.180 56.206 54.840 0.310 0.000 0.775 297 L CB -0.351 41.946 42.059 0.396 0.000 0.913 297 L HN 0.335 nan 8.230 nan 0.000 0.440 298 Q N -0.673 119.213 119.800 0.144 0.000 2.220 298 Q HA 0.076 4.415 4.340 -0.002 0.000 0.205 298 Q C 0.160 176.180 176.000 0.034 0.000 0.865 298 Q CA -0.343 55.495 55.803 0.058 0.000 0.960 298 Q CB 0.186 28.806 28.738 -0.196 0.000 1.097 298 Q HN 0.282 nan 8.270 nan 0.000 0.493 299 N N 2.430 121.165 118.700 0.057 0.000 2.417 299 N HA -0.026 4.713 4.740 -0.002 0.000 0.272 299 N C -2.003 173.493 175.510 -0.024 0.000 1.304 299 N CA -0.972 52.084 53.050 0.010 0.000 0.906 299 N CB 1.136 39.622 38.487 -0.002 0.000 1.135 299 N HN -0.003 nan 8.380 nan 0.000 0.483 300 P HA -0.111 nan 4.420 nan 0.000 0.216 300 P C 1.572 178.809 177.300 -0.106 0.000 1.153 300 P CA 0.424 63.485 63.100 -0.065 0.000 0.844 300 P CB 0.303 31.963 31.700 -0.066 0.000 0.787 301 L N -1.335 119.810 121.223 -0.130 0.000 2.093 301 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 301 L C 2.339 179.099 176.870 -0.184 0.000 1.085 301 L CA 1.835 56.556 54.840 -0.197 0.000 0.755 301 L CB -1.296 40.643 42.059 -0.200 0.000 0.904 301 L HN -0.129 nan 8.230 nan 0.000 0.435 302 M N -0.513 118.998 119.600 -0.148 0.000 2.080 302 M HA -0.216 4.263 4.480 -0.002 0.000 0.260 302 M C 2.088 178.333 176.300 -0.091 0.000 1.068 302 M CA 1.983 57.209 55.300 -0.124 0.000 1.109 302 M CB -0.443 32.084 32.600 -0.122 0.000 1.342 302 M HN 0.288 nan 8.290 nan 0.000 0.405 303 I N -0.493 120.029 120.570 -0.080 0.000 2.252 303 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 303 I C 2.421 178.472 176.117 -0.111 0.000 1.102 303 I CA 1.458 62.705 61.300 -0.089 0.000 1.385 303 I CB -0.610 37.343 38.000 -0.079 0.000 1.064 303 I HN 0.377 nan 8.210 nan 0.000 0.414 304 K N 1.638 121.963 120.400 -0.125 0.000 2.044 304 K HA -0.215 4.104 4.320 -0.002 0.000 0.210 304 K C 2.098 178.626 176.600 -0.121 0.000 1.049 304 K CA 1.748 57.953 56.287 -0.137 0.000 0.927 304 K CB -0.151 32.232 32.500 -0.195 0.000 0.713 304 K HN 0.258 nan 8.250 nan 0.000 0.443 305 I N 1.537 122.032 120.570 -0.125 0.000 2.202 305 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 305 I C 2.627 178.713 176.117 -0.051 0.000 1.091 305 I CA 1.219 62.485 61.300 -0.056 0.000 1.368 305 I CB -0.585 37.401 38.000 -0.023 0.000 1.058 305 I HN 0.410 nan 8.210 nan 0.000 0.410 306 N N 1.006 119.657 118.700 -0.081 0.000 2.104 306 N HA -0.218 4.521 4.740 -0.002 0.000 0.190 306 N C 1.475 176.889 175.510 -0.160 0.000 1.024 306 N CA 1.370 54.350 53.050 -0.118 0.000 0.853 306 N CB 0.049 38.464 38.487 -0.120 0.000 1.008 306 N HN 0.365 nan 8.380 nan 0.000 0.424 307 Q N 1.171 120.890 119.800 -0.134 0.000 2.282 307 Q HA 0.020 4.359 4.340 -0.002 0.000 0.205 307 Q C -0.625 175.339 176.000 -0.060 0.000 0.915 307 Q CA -0.059 55.671 55.803 -0.122 0.000 0.949 307 Q CB -0.737 27.936 28.738 -0.108 0.000 1.035 307 Q HN 0.397 nan 8.270 nan 0.000 0.484 308 D N 2.064 122.442 120.400 -0.036 0.000 2.533 308 D HA -0.055 4.584 4.640 -0.002 0.000 0.236 308 D C -1.169 175.161 176.300 0.050 0.000 1.137 308 D CA -0.964 53.046 54.000 0.017 0.000 0.867 308 D CB 1.057 41.885 40.800 0.047 0.000 1.170 308 D HN -0.021 nan 8.370 nan 0.000 0.474 309 P HA -0.135 nan 4.420 nan 0.000 0.222 309 P C 1.465 178.820 177.300 0.092 0.000 1.147 309 P CA 0.839 63.983 63.100 0.073 0.000 0.790 309 P CB 0.166 31.899 31.700 0.054 0.000 0.780 310 L N -1.039 120.237 121.223 0.089 0.000 2.141 310 L HA 0.023 4.362 4.340 -0.002 0.000 0.209 310 L C 1.697 178.637 176.870 0.117 0.000 1.094 310 L CA 1.152 56.044 54.840 0.087 0.000 0.763 310 L CB -1.540 40.566 42.059 0.078 0.000 0.908 310 L HN 0.108 nan 8.230 nan 0.000 0.437 311 G N 1.379 110.287 108.800 0.180 0.000 2.305 311 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.287 311 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.287 311 G C 0.084 175.132 174.900 0.246 0.000 1.036 311 G CA 0.026 45.333 45.100 0.345 0.000 0.887 311 G HN 0.349 nan 8.290 nan 0.000 0.505 312 I N 0.445 121.104 120.570 0.148 0.000 2.312 312 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 312 I C 0.937 177.118 176.117 0.107 0.000 1.031 312 I CA -0.460 60.902 61.300 0.104 0.000 1.293 312 I CB 1.260 39.302 38.000 0.070 0.000 1.403 312 I HN 0.334 nan 8.210 nan 0.000 0.484 313 Q N 4.625 124.491 119.800 0.109 0.000 2.330 313 Q HA 0.236 4.575 4.340 -0.002 0.000 0.279 313 Q C 0.441 176.475 176.000 0.055 0.000 1.024 313 Q CA -0.066 55.786 55.803 0.082 0.000 0.900 313 Q CB 1.024 29.812 28.738 0.084 0.000 1.221 313 Q HN 0.809 nan 8.270 nan 0.000 0.396 314 G N 3.302 112.130 108.800 0.048 0.000 2.588 314 G HA2 0.471 4.430 3.960 -0.002 0.000 0.278 314 G HA3 0.471 4.430 3.960 -0.002 0.000 0.278 314 G C -0.820 174.124 174.900 0.072 0.000 1.307 314 G CA -0.568 44.569 45.100 0.061 0.000 1.016 314 G HN 0.706 nan 8.290 nan 0.000 0.503 315 R N -1.128 119.420 120.500 0.081 0.000 2.740 315 R HA 0.361 4.700 4.340 -0.002 0.000 0.273 315 R C -0.512 175.778 176.300 -0.017 0.000 0.998 315 R CA -1.014 55.111 56.100 0.043 0.000 0.900 315 R CB 2.140 32.428 30.300 -0.020 0.000 1.223 315 R HN 0.485 nan 8.270 nan 0.000 0.466 316 R N 3.083 123.455 120.500 -0.213 0.000 2.296 316 R HA 0.097 4.436 4.340 -0.002 0.000 0.323 316 R C 0.723 176.847 176.300 -0.294 0.000 1.067 316 R CA 0.198 55.921 56.100 -0.629 0.000 0.946 316 R CB 0.357 30.207 30.300 -0.750 0.000 0.991 316 R HN 0.761 nan 8.270 nan 0.000 0.448 317 I N 0.006 120.450 120.570 -0.211 0.000 3.854 317 I HA 0.260 4.429 4.170 -0.002 0.000 0.312 317 I C 0.421 176.557 176.117 0.032 0.000 1.273 317 I CA 0.071 61.328 61.300 -0.070 0.000 1.298 317 I CB 0.147 38.129 38.000 -0.031 0.000 1.071 317 I HN 0.459 nan 8.210 nan 0.000 0.428 318 H N 1.811 120.799 119.070 -0.137 0.000 3.038 318 H HA 0.523 5.078 4.556 -0.002 0.000 0.362 318 H C -1.704 173.568 175.328 -0.094 0.000 1.167 318 H CA -0.821 55.187 56.048 -0.067 0.000 1.197 318 H CB 2.640 32.416 29.762 0.024 0.000 1.840 318 H HN 0.045 nan 8.280 nan 0.000 0.540 319 K N 3.255 123.440 120.400 -0.358 0.000 2.513 319 K HA 0.314 4.633 4.320 -0.002 0.000 0.251 319 K C -1.298 175.155 176.600 -0.244 0.000 0.939 319 K CA -0.474 55.682 56.287 -0.219 0.000 0.793 319 K CB 2.229 34.621 32.500 -0.180 0.000 1.241 319 K HN 0.655 nan 8.250 nan 0.000 0.431 320 E N 2.013 122.154 120.200 -0.099 0.000 2.299 320 E HA 0.187 4.536 4.350 -0.002 0.000 0.265 320 E C 0.088 176.661 176.600 -0.046 0.000 0.911 320 E CA -0.661 55.719 56.400 -0.033 0.000 0.789 320 E CB 1.914 31.688 29.700 0.122 0.000 1.246 320 E HN 0.573 nan 8.360 nan 0.000 0.427 321 K N -0.310 120.077 120.400 -0.021 0.000 2.362 321 K HA -0.094 4.225 4.320 -0.002 0.000 0.200 321 K C 1.543 178.116 176.600 -0.044 0.000 1.046 321 K CA 1.377 57.647 56.287 -0.027 0.000 0.952 321 K CB -0.112 32.384 32.500 -0.006 0.000 0.753 321 K HN 0.303 nan 8.250 nan 0.000 0.466 322 S N 1.458 117.129 115.700 -0.049 0.000 2.595 322 S HA 0.017 4.486 4.470 -0.002 0.000 0.235 322 S C 1.033 175.467 174.600 -0.276 0.000 0.974 322 S CA 0.456 58.560 58.200 -0.160 0.000 0.942 322 S CB -0.797 62.298 63.200 -0.175 0.000 0.766 322 S HN 0.475 nan 8.310 nan 0.000 0.536 323 L N -0.538 120.574 121.223 -0.185 0.000 4.291 323 L HA -0.122 4.217 4.340 -0.002 0.000 0.413 323 L C -0.649 176.069 176.870 -0.254 0.000 1.162 323 L CA -0.178 54.547 54.840 -0.192 0.000 0.961 323 L CB -1.946 40.008 42.059 -0.175 0.000 2.095 323 L HN 0.387 nan 8.230 nan 0.000 0.838 324 I N 1.165 121.575 120.570 -0.267 0.000 2.365 324 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 324 I C 0.897 176.910 176.117 -0.174 0.000 1.004 324 I CA 0.240 61.363 61.300 -0.295 0.000 1.311 324 I CB 1.269 38.976 38.000 -0.489 0.000 1.401 324 I HN 0.136 nan 8.210 nan 0.000 0.491 325 E N 4.710 124.866 120.200 -0.074 0.000 2.195 325 E HA 0.591 4.940 4.350 -0.002 0.000 0.271 325 E C -1.212 175.442 176.600 0.089 0.000 0.923 325 E CA -0.773 55.646 56.400 0.032 0.000 0.790 325 E CB 2.944 32.757 29.700 0.189 0.000 1.155 325 E HN 0.257 nan 8.360 nan 0.000 0.402 326 V N 3.207 123.117 119.914 -0.007 0.000 2.448 326 V HA 0.329 4.448 4.120 -0.002 0.000 0.295 326 V C -1.153 174.847 176.094 -0.156 0.000 1.025 326 V CA -0.813 61.471 62.300 -0.026 0.000 0.859 326 V CB 0.464 32.301 31.823 0.023 0.000 0.988 326 V HN 0.566 nan 8.190 nan 0.000 0.431 327 Y N 3.994 124.244 120.300 -0.083 0.000 2.446 327 Y HA 0.757 5.306 4.550 -0.001 0.000 0.338 327 Y C 0.190 176.043 175.900 -0.078 0.000 1.055 327 Y CA -0.970 57.097 58.100 -0.056 0.000 1.101 327 Y CB 1.990 40.424 38.460 -0.043 0.000 1.221 327 Y HN 0.447 nan 8.280 nan 0.000 0.460 328 M N 3.926 123.584 119.600 0.096 0.000 2.326 328 M HA 0.421 4.900 4.480 -0.002 0.000 0.292 328 M C -1.772 174.571 176.300 0.072 0.000 1.081 328 M CA -0.572 54.768 55.300 0.067 0.000 0.919 328 M CB 2.150 34.767 32.600 0.029 0.000 1.634 328 M HN 0.873 nan 8.290 nan 0.000 0.451 329 R N 5.827 126.378 120.500 0.084 0.000 2.439 329 R HA 0.629 4.968 4.340 -0.002 0.000 0.310 329 R C -2.747 173.607 176.300 0.091 0.000 0.955 329 R CA -1.376 54.771 56.100 0.078 0.000 0.853 329 R CB 1.950 32.295 30.300 0.075 0.000 1.171 329 R HN 0.332 nan 8.270 nan 0.000 0.449 330 P HA 0.145 nan 4.420 nan 0.000 0.271 330 P C -0.845 176.517 177.300 0.102 0.000 1.216 330 P CA 0.006 63.155 63.100 0.082 0.000 0.771 330 P CB 0.770 32.502 31.700 0.052 0.000 0.864 331 L N 0.721 122.018 121.223 0.125 0.000 2.257 331 L HA 0.525 4.864 4.340 -0.002 0.000 0.257 331 L C 0.571 177.517 176.870 0.126 0.000 1.033 331 L CA -1.105 53.819 54.840 0.140 0.000 0.835 331 L CB 1.648 43.833 42.059 0.210 0.000 1.398 331 L HN 0.295 nan 8.230 nan 0.000 0.429 332 S N -0.170 115.602 115.700 0.120 0.000 2.584 332 S HA 0.147 4.616 4.470 -0.002 0.000 0.270 332 S C 0.363 175.029 174.600 0.110 0.000 1.346 332 S CA -0.360 57.900 58.200 0.100 0.000 1.018 332 S CB 0.474 63.722 63.200 0.081 0.000 0.899 332 S HN 0.754 nan 8.310 nan 0.000 0.542 333 N N 1.027 119.778 118.700 0.086 0.000 2.754 333 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 333 N C -0.408 175.158 175.510 0.093 0.000 1.093 333 N CA 1.032 54.130 53.050 0.080 0.000 0.699 333 N CB -1.090 37.442 38.487 0.076 0.000 1.016 333 N HN 0.827 nan 8.380 nan 0.000 0.552 334 K N -4.179 116.281 120.400 0.100 0.000 3.349 334 K HA -0.227 4.092 4.320 -0.002 0.000 0.310 334 K C 0.495 177.195 176.600 0.167 0.000 1.267 334 K CA 1.410 57.771 56.287 0.123 0.000 0.920 334 K CB -1.943 30.619 32.500 0.103 0.000 1.240 334 K HN 0.640 nan 8.250 nan 0.000 0.453 335 A N 0.685 123.590 122.820 0.143 0.000 2.271 335 A HA 0.673 4.992 4.320 -0.002 0.000 0.288 335 A C 0.252 177.917 177.584 0.136 0.000 1.094 335 A CA -0.061 52.040 52.037 0.106 0.000 0.828 335 A CB 0.899 19.901 19.000 0.004 0.000 1.091 335 A HN 0.152 nan 8.150 nan 0.000 0.493 336 S N -1.274 114.486 115.700 0.100 0.000 2.595 336 S HA 0.733 5.202 4.470 -0.002 0.000 0.281 336 S C -0.587 174.112 174.600 0.165 0.000 1.117 336 S CA 0.001 58.299 58.200 0.163 0.000 0.873 336 S CB 1.901 65.259 63.200 0.262 0.000 1.108 336 S HN 1.446 nan 8.310 nan 0.000 0.477 337 A N 1.994 124.929 122.820 0.191 0.000 2.318 337 A HA 0.817 5.136 4.320 -0.002 0.000 0.324 337 A C -1.110 176.552 177.584 0.131 0.000 1.170 337 A CA -0.511 51.645 52.037 0.198 0.000 0.810 337 A CB 0.288 19.398 19.000 0.184 0.000 1.198 337 A HN 0.730 nan 8.150 nan 0.000 0.484 338 L N 2.756 124.041 121.223 0.102 0.000 2.341 338 L HA 0.575 4.914 4.340 -0.002 0.000 0.278 338 L C -0.937 175.807 176.870 -0.209 0.000 1.005 338 L CA -0.875 53.900 54.840 -0.109 0.000 0.818 338 L CB 2.106 44.018 42.059 -0.245 0.000 1.259 338 L HN 0.425 nan 8.230 nan 0.000 0.418 339 V N 3.490 123.258 119.914 -0.242 0.000 2.378 339 V HA 0.381 4.500 4.120 -0.002 0.000 0.288 339 V C -0.607 175.369 176.094 -0.198 0.000 1.016 339 V CA -0.433 61.791 62.300 -0.126 0.000 0.840 339 V CB 1.351 33.174 31.823 -0.000 0.000 0.994 339 V HN 0.368 nan 8.190 nan 0.000 0.431 340 F N 5.418 125.420 119.950 0.087 0.000 2.391 340 F HA 0.515 5.041 4.527 -0.002 0.000 0.359 340 F C -0.214 175.696 175.800 0.184 0.000 1.122 340 F CA -0.488 57.545 58.000 0.056 0.000 1.120 340 F CB 0.823 39.786 39.000 -0.063 0.000 1.142 340 F HN 0.429 nan 8.300 nan 0.000 0.483 341 F N 2.836 122.880 119.950 0.157 0.000 2.493 341 F HA 0.492 5.018 4.527 -0.002 0.000 0.329 341 F C -0.234 175.619 175.800 0.089 0.000 1.126 341 F CA -0.706 57.383 58.000 0.149 0.000 0.937 341 F CB 1.169 40.292 39.000 0.206 0.000 1.146 341 F HN 0.362 nan 8.300 nan 0.000 0.442 342 S N 5.307 120.863 115.700 -0.241 0.000 2.422 342 S HA 0.264 4.733 4.470 -0.002 0.000 0.298 342 S C 0.178 174.401 174.600 -0.628 0.000 1.118 342 S CA -0.661 57.316 58.200 -0.372 0.000 1.083 342 S CB 0.516 63.630 63.200 -0.143 0.000 0.971 342 S HN 0.874 nan 8.310 nan 0.000 0.478 343 C N 5.414 124.374 119.300 -0.566 0.000 2.625 343 C HA 0.312 4.771 4.460 -0.002 0.000 0.285 343 C C 1.228 176.127 174.990 -0.152 0.000 1.279 343 C CA -0.534 58.269 59.018 -0.359 0.000 1.698 343 C CB -1.917 25.649 27.740 -0.290 0.000 1.821 343 C HN 0.752 nan 8.230 nan 0.000 0.600 344 R N 1.346 121.748 120.500 -0.163 0.000 2.694 344 R HA 0.265 4.604 4.340 -0.002 0.000 0.268 344 R C 0.906 177.188 176.300 -0.030 0.000 1.061 344 R CA 0.691 56.734 56.100 -0.094 0.000 1.133 344 R CB 0.212 30.442 30.300 -0.116 0.000 1.020 344 R HN 0.441 nan 8.270 nan 0.000 0.475 345 T N -2.996 111.558 114.554 -0.001 0.000 3.380 345 T HA 0.075 4.424 4.350 -0.002 0.000 0.289 345 T C 0.077 174.789 174.700 0.019 0.000 1.012 345 T CA -0.481 61.632 62.100 0.022 0.000 0.944 345 T CB -0.054 68.843 68.868 0.049 0.000 1.172 345 T HN 0.663 nan 8.240 nan 0.000 0.502 346 D N 1.821 122.232 120.400 0.018 0.000 3.154 346 D HA 0.293 4.932 4.640 -0.002 0.000 0.278 346 D C 0.726 177.044 176.300 0.030 0.000 1.460 346 D CA 0.260 54.276 54.000 0.028 0.000 1.114 346 D CB 0.106 40.929 40.800 0.038 0.000 1.151 346 D HN 0.619 nan 8.370 nan 0.000 0.376 347 M N -2.618 117.009 119.600 0.045 0.000 2.949 347 M HA 0.560 5.039 4.480 -0.002 0.000 0.270 347 M C -3.054 173.290 176.300 0.073 0.000 1.221 347 M CA -1.742 53.586 55.300 0.047 0.000 0.818 347 M CB 2.015 34.643 32.600 0.045 0.000 1.635 347 M HN -0.383 nan 8.290 nan 0.000 0.492 348 P HA 0.039 nan 4.420 nan 0.000 0.264 348 P C -1.959 175.418 177.300 0.128 0.000 1.179 348 P CA 0.591 63.737 63.100 0.076 0.000 0.763 348 P CB 0.015 31.738 31.700 0.039 0.000 0.806 349 Y N 2.208 122.509 120.300 0.002 0.000 2.409 349 Y HA 0.424 4.973 4.550 -0.002 0.000 0.343 349 Y C 0.178 176.073 175.900 -0.009 0.000 0.973 349 Y CA -0.996 57.108 58.100 0.006 0.000 1.064 349 Y CB 1.691 40.159 38.460 0.013 0.000 1.207 349 Y HN 0.176 nan 8.280 nan 0.000 0.452 350 R N 5.349 125.504 120.500 -0.575 0.000 2.235 350 R HA 0.129 4.468 4.340 -0.002 0.000 0.338 350 R C -1.666 174.241 176.300 -0.655 0.000 1.087 350 R CA -0.524 55.276 56.100 -0.501 0.000 0.948 350 R CB 0.242 30.273 30.300 -0.449 0.000 1.099 350 R HN 0.580 nan 8.270 nan 0.000 0.483 351 Y N 4.123 124.196 120.300 -0.379 0.000 2.383 351 Y HA 0.135 4.684 4.550 -0.002 0.000 0.344 351 Y C -0.363 175.308 175.900 -0.383 0.000 0.986 351 Y CA -0.590 57.402 58.100 -0.179 0.000 1.175 351 Y CB 0.434 38.921 38.460 0.045 0.000 1.152 351 Y HN 0.452 nan 8.280 nan 0.000 0.511 352 H N 4.663 123.398 119.070 -0.558 0.000 2.519 352 H HA 0.460 5.015 4.556 -0.002 0.000 0.316 352 H C -0.391 174.398 175.328 -0.898 0.000 1.065 352 H CA -0.319 55.377 56.048 -0.586 0.000 1.264 352 H CB 1.891 31.445 29.762 -0.345 0.000 1.413 352 H HN 0.669 nan 8.280 nan 0.000 0.465 353 S N 1.680 116.836 115.700 -0.907 0.000 2.790 353 S HA 0.635 5.104 4.470 -0.002 0.000 0.292 353 S C -1.161 172.802 174.600 -1.062 0.000 1.197 353 S CA -0.406 57.242 58.200 -0.921 0.000 0.851 353 S CB 1.504 64.204 63.200 -0.833 0.000 1.217 353 S HN 0.771 nan 8.310 nan 0.000 0.526 354 S N 0.104 115.398 115.700 -0.675 0.000 2.565 354 S HA 0.493 4.962 4.470 -0.002 0.000 0.269 354 S C 0.473 175.100 174.600 0.045 0.000 1.153 354 S CA -0.836 57.169 58.200 -0.324 0.000 0.835 354 S CB 0.574 63.685 63.200 -0.148 0.000 1.122 354 S HN 0.586 nan 8.310 nan 0.000 0.462 355 L N 1.265 122.628 121.223 0.232 0.000 2.131 355 L HA 0.037 4.376 4.340 -0.002 0.000 0.210 355 L C 2.685 179.695 176.870 0.233 0.000 1.092 355 L CA 1.773 56.696 54.840 0.139 0.000 0.759 355 L CB -1.024 40.928 42.059 -0.177 0.000 0.903 355 L HN 1.014 nan 8.230 nan 0.000 0.435 356 G N -0.845 108.049 108.800 0.156 0.000 2.432 356 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 356 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 356 G C 1.498 176.458 174.900 0.100 0.000 1.135 356 G CA 0.253 45.437 45.100 0.140 0.000 0.767 356 G HN 0.402 nan 8.290 nan 0.000 0.550 357 Q N -0.595 119.233 119.800 0.047 0.000 2.297 357 Q HA 0.197 4.536 4.340 -0.002 0.000 0.204 357 Q C 1.628 177.617 176.000 -0.018 0.000 0.962 357 Q CA 0.295 56.091 55.803 -0.012 0.000 0.879 357 Q CB 0.013 28.694 28.738 -0.096 0.000 0.947 357 Q HN 0.418 nan 8.270 nan 0.000 0.462 358 L N 0.752 122.036 121.223 0.103 0.000 2.783 358 L HA 0.156 4.495 4.340 -0.002 0.000 0.236 358 L C 0.115 177.092 176.870 0.178 0.000 1.225 358 L CA -0.327 54.611 54.840 0.163 0.000 1.026 358 L CB -0.017 42.237 42.059 0.326 0.000 1.314 358 L HN 0.244 nan 8.230 nan 0.000 0.489 359 N N 0.436 119.204 118.700 0.112 0.000 2.747 359 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 359 N C -0.513 174.946 175.510 -0.083 0.000 1.107 359 N CA 0.653 53.708 53.050 0.008 0.000 0.707 359 N CB -1.005 37.450 38.487 -0.054 0.000 1.054 359 N HN 0.191 nan 8.380 nan 0.000 0.555 360 F N 0.798 120.765 119.950 0.027 0.000 2.411 360 F HA 0.312 4.838 4.527 -0.002 0.000 0.350 360 F C 1.453 177.301 175.800 0.079 0.000 1.114 360 F CA -0.065 57.960 58.000 0.043 0.000 1.135 360 F CB 1.219 40.214 39.000 -0.008 0.000 1.120 360 F HN -0.085 nan 8.300 nan 0.000 0.495 361 T N 0.222 114.908 114.554 0.219 0.000 2.940 361 T HA 0.903 5.252 4.350 -0.002 0.000 0.288 361 T C 0.077 174.883 174.700 0.177 0.000 1.045 361 T CA -0.424 61.773 62.100 0.160 0.000 1.018 361 T CB 1.593 70.513 68.868 0.086 0.000 1.151 361 T HN 1.197 nan 8.240 nan 0.000 0.529 362 G N 0.656 109.530 108.800 0.124 0.000 2.685 362 G HA2 0.031 3.990 3.960 -0.002 0.000 0.387 362 G HA3 0.031 3.990 3.960 -0.002 0.000 0.387 362 G C 0.181 175.139 174.900 0.097 0.000 1.324 362 G CA -0.116 45.044 45.100 0.099 0.000 0.878 362 G HN 1.898 nan 8.290 nan 0.000 0.527 363 S N -1.214 114.521 115.700 0.058 0.000 2.537 363 S HA 0.510 4.979 4.470 -0.002 0.000 0.246 363 S C 0.499 175.101 174.600 0.003 0.000 1.036 363 S CA 0.373 58.597 58.200 0.040 0.000 1.041 363 S CB 0.537 63.751 63.200 0.023 0.000 0.799 363 S HN 1.377 nan 8.310 nan 0.000 0.456 364 V N 2.428 122.335 119.914 -0.011 0.000 2.572 364 V HA 0.282 4.401 4.120 -0.002 0.000 0.291 364 V C 0.296 176.248 176.094 -0.236 0.000 1.039 364 V CA -0.322 61.868 62.300 -0.182 0.000 1.055 364 V CB 0.384 32.010 31.823 -0.329 0.000 0.969 364 V HN 0.543 nan 8.190 nan 0.000 0.482 365 I N 5.417 125.829 120.570 -0.264 0.000 2.331 365 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 365 I C -0.539 175.383 176.117 -0.325 0.000 0.998 365 I CA -0.205 60.987 61.300 -0.179 0.000 1.267 365 I CB 0.694 38.636 38.000 -0.097 0.000 1.386 365 I HN 0.490 nan 8.210 nan 0.000 0.476 366 Y N 3.835 124.053 120.300 -0.136 0.000 2.567 366 Y HA 0.562 5.111 4.550 -0.002 0.000 0.333 366 Y C 0.050 175.738 175.900 -0.354 0.000 1.106 366 Y CA -0.722 57.232 58.100 -0.243 0.000 1.157 366 Y CB 1.577 39.874 38.460 -0.273 0.000 1.277 366 Y HN 0.475 nan 8.280 nan 0.000 0.490 367 E N 0.683 120.625 120.200 -0.429 0.000 2.293 367 E HA 0.799 5.148 4.350 -0.002 0.000 0.270 367 E C -1.745 174.264 176.600 -0.984 0.000 0.879 367 E CA -0.938 55.068 56.400 -0.657 0.000 0.756 367 E CB 1.621 30.942 29.700 -0.633 0.000 1.208 367 E HN 0.710 nan 8.360 nan 0.000 0.428 368 A N 3.565 125.923 122.820 -0.770 0.000 2.365 368 A HA 0.446 4.765 4.320 -0.002 0.000 0.318 368 A C -1.157 176.151 177.584 -0.460 0.000 1.091 368 A CA -0.623 50.971 52.037 -0.738 0.000 0.763 368 A CB 1.664 19.911 19.000 -1.254 0.000 1.248 368 A HN 0.592 nan 8.150 nan 0.000 0.442 369 Q N 1.655 121.392 119.800 -0.105 0.000 2.333 369 Q HA 0.202 4.541 4.340 -0.002 0.000 0.265 369 Q C -1.136 174.880 176.000 0.026 0.000 0.989 369 Q CA -0.637 55.176 55.803 0.016 0.000 0.842 369 Q CB 1.175 30.046 28.738 0.222 0.000 1.262 369 Q HN 0.801 nan 8.270 nan 0.000 0.451 370 D N 3.725 124.124 120.400 -0.001 0.000 2.382 370 D HA -0.022 4.617 4.640 -0.002 0.000 0.259 370 D C 0.807 177.199 176.300 0.154 0.000 1.224 370 D CA 0.142 54.259 54.000 0.195 0.000 0.894 370 D CB 1.399 42.328 40.800 0.215 0.000 1.127 370 D HN 0.452 nan 8.370 nan 0.000 0.487 371 V N 5.033 125.029 119.914 0.137 0.000 2.490 371 V HA -0.258 3.861 4.120 -0.002 0.000 0.250 371 V C 1.499 177.513 176.094 -0.132 0.000 1.061 371 V CA 1.365 63.635 62.300 -0.051 0.000 1.064 371 V CB -0.736 30.984 31.823 -0.172 0.000 0.670 371 V HN 0.606 nan 8.190 nan 0.000 0.461 372 Y N 0.647 121.015 120.300 0.115 0.000 2.301 372 Y HA -0.057 4.492 4.550 -0.002 0.000 0.295 372 Y C 2.802 178.743 175.900 0.067 0.000 1.119 372 Y CA 1.189 59.337 58.100 0.081 0.000 1.162 372 Y CB -0.510 37.999 38.460 0.083 0.000 1.046 372 Y HN 0.363 nan 8.280 nan 0.000 0.538 373 S N -1.526 114.311 115.700 0.229 0.000 2.478 373 S HA 0.234 4.703 4.470 -0.002 0.000 0.222 373 S C 1.973 176.630 174.600 0.095 0.000 1.008 373 S CA 0.635 58.922 58.200 0.145 0.000 0.928 373 S CB -0.140 63.141 63.200 0.134 0.000 0.781 373 S HN 0.595 nan 8.310 nan 0.000 0.518 374 G N 1.138 109.990 108.800 0.086 0.000 2.179 374 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.260 374 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.260 374 G C -0.403 174.520 174.900 0.038 0.000 0.977 374 G CA 0.192 45.323 45.100 0.052 0.000 0.641 374 G HN 0.574 nan 8.290 nan 0.000 0.533 375 D N 0.272 120.695 120.400 0.039 0.000 2.414 375 D HA 0.456 5.095 4.640 -0.002 0.000 0.242 375 D C 0.802 177.077 176.300 -0.041 0.000 1.129 375 D CA 0.331 54.336 54.000 0.009 0.000 0.885 375 D CB 0.893 41.706 40.800 0.021 0.000 1.198 375 D HN 0.341 nan 8.370 nan 0.000 0.437 376 I N 2.170 122.706 120.570 -0.057 0.000 2.354 376 I HA 0.253 4.422 4.170 -0.002 0.000 0.292 376 I C -0.291 175.726 176.117 -0.166 0.000 0.989 376 I CA -0.731 60.506 61.300 -0.104 0.000 1.188 376 I CB 1.214 39.193 38.000 -0.034 0.000 1.342 376 I HN 0.079 nan 8.210 nan 0.000 0.457 377 I N 5.973 126.359 120.570 -0.307 0.000 2.355 377 I HA 0.282 4.451 4.170 -0.002 0.000 0.288 377 I C 0.288 176.221 176.117 -0.306 0.000 0.999 377 I CA 0.099 61.204 61.300 -0.325 0.000 1.163 377 I CB 1.456 39.142 38.000 -0.524 0.000 1.316 377 I HN 0.557 nan 8.210 nan 0.000 0.454 378 S N 3.502 119.091 115.700 -0.185 0.000 2.638 378 S HA 0.807 5.276 4.470 -0.002 0.000 0.298 378 S C 0.704 175.240 174.600 -0.108 0.000 1.111 378 S CA -0.151 57.959 58.200 -0.150 0.000 1.027 378 S CB 1.651 64.795 63.200 -0.093 0.000 1.064 378 S HN 1.362 nan 8.310 nan 0.000 0.525 379 G N 0.566 109.313 108.800 -0.089 0.000 2.225 379 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.264 379 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.264 379 G C -0.305 174.583 174.900 -0.020 0.000 1.060 379 G CA 0.095 45.167 45.100 -0.046 0.000 0.833 379 G HN 0.832 nan 8.290 nan 0.000 0.498 380 L N 0.523 121.728 121.223 -0.030 0.000 2.295 380 L HA 0.446 4.785 4.340 -0.002 0.000 0.288 380 L C 1.230 178.165 176.870 0.108 0.000 1.079 380 L CA -0.500 54.360 54.840 0.033 0.000 0.830 380 L CB 0.437 42.478 42.059 -0.030 0.000 1.200 380 L HN 0.250 nan 8.230 nan 0.000 0.438 381 R N 1.357 121.920 120.500 0.106 0.000 2.674 381 R HA 0.237 4.576 4.340 -0.002 0.000 0.266 381 R C 0.288 176.674 176.300 0.143 0.000 1.016 381 R CA -1.037 55.138 56.100 0.125 0.000 1.062 381 R CB 0.994 31.340 30.300 0.075 0.000 1.142 381 R HN 0.395 nan 8.270 nan 0.000 0.517 382 D N 1.503 121.997 120.400 0.156 0.000 2.190 382 D HA -0.166 4.473 4.640 -0.002 0.000 0.200 382 D C 1.003 177.363 176.300 0.100 0.000 0.992 382 D CA 1.667 55.754 54.000 0.145 0.000 0.854 382 D CB 0.169 41.064 40.800 0.160 0.000 0.936 382 D HN 0.520 nan 8.370 nan 0.000 0.462 383 E N -0.430 119.817 120.200 0.078 0.000 2.385 383 E HA 0.048 4.397 4.350 -0.002 0.000 0.194 383 E C 0.395 177.018 176.600 0.037 0.000 1.013 383 E CA 0.185 56.612 56.400 0.045 0.000 0.866 383 E CB -0.188 29.533 29.700 0.034 0.000 0.832 383 E HN 0.008 nan 8.360 nan 0.000 0.500 384 T N 2.779 117.375 114.554 0.070 0.000 2.829 384 T HA 0.050 4.399 4.350 -0.002 0.000 0.293 384 T C 0.114 174.863 174.700 0.082 0.000 0.970 384 T CA -0.297 61.853 62.100 0.084 0.000 1.168 384 T CB 0.017 68.956 68.868 0.117 0.000 0.911 384 T HN 0.046 nan 8.240 nan 0.000 0.535 385 N N 3.298 122.011 118.700 0.022 0.000 2.497 385 N HA 0.393 5.132 4.740 -0.002 0.000 0.271 385 N C -0.400 175.145 175.510 0.058 0.000 1.142 385 N CA -0.205 52.809 53.050 -0.059 0.000 0.965 385 N CB 0.454 38.898 38.487 -0.071 0.000 1.077 385 N HN 0.611 nan 8.380 nan 0.000 0.462 386 F N -1.478 118.486 119.950 0.023 0.000 2.620 386 F HA 0.690 5.216 4.527 -0.002 0.000 0.320 386 F C -0.333 175.453 175.800 -0.023 0.000 1.069 386 F CA -0.961 57.067 58.000 0.046 0.000 0.953 386 F CB 1.109 40.205 39.000 0.160 0.000 1.322 386 F HN 0.031 nan 8.300 nan 0.000 0.479 387 T N 2.217 116.933 114.554 0.270 0.000 2.861 387 T HA 0.638 4.987 4.350 -0.002 0.000 0.287 387 T C -0.933 173.818 174.700 0.085 0.000 1.003 387 T CA -0.648 61.469 62.100 0.030 0.000 0.977 387 T CB 1.580 70.417 68.868 -0.051 0.000 0.996 387 T HN 0.914 nan 8.240 nan 0.000 0.448 388 V N 1.007 120.892 119.914 -0.048 0.000 2.680 388 V HA 0.735 4.854 4.120 -0.002 0.000 0.309 388 V C -0.681 175.386 176.094 -0.045 0.000 1.052 388 V CA -1.153 61.106 62.300 -0.069 0.000 0.908 388 V CB 1.457 33.082 31.823 -0.330 0.000 1.001 388 V HN 0.867 nan 8.190 nan 0.000 0.431 389 I N 5.109 125.681 120.570 0.002 0.000 2.312 389 I HA 0.486 4.655 4.170 -0.002 0.000 0.290 389 I C -0.529 175.626 176.117 0.063 0.000 1.008 389 I CA -0.188 61.124 61.300 0.019 0.000 1.226 389 I CB 1.112 39.120 38.000 0.015 0.000 1.371 389 I HN 0.528 nan 8.210 nan 0.000 0.468 390 I N 6.078 126.707 120.570 0.099 0.000 2.362 390 I HA 0.321 4.490 4.170 -0.002 0.000 0.289 390 I C -0.152 176.023 176.117 0.096 0.000 0.994 390 I CA -0.753 60.615 61.300 0.112 0.000 1.158 390 I CB 0.970 39.048 38.000 0.131 0.000 1.315 390 I HN 0.478 nan 8.210 nan 0.000 0.451 391 N N 7.351 126.090 118.700 0.065 0.000 2.503 391 N HA 0.267 5.006 4.740 -0.002 0.000 0.267 391 N C -2.429 173.090 175.510 0.016 0.000 1.214 391 N CA -1.497 51.572 53.050 0.033 0.000 0.959 391 N CB 0.276 38.765 38.487 0.003 0.000 1.142 391 N HN 0.294 nan 8.380 nan 0.000 0.455 392 P HA -0.027 nan 4.420 nan 0.000 0.265 392 P C 0.105 177.369 177.300 -0.060 0.000 1.193 392 P CA 0.316 63.399 63.100 -0.027 0.000 0.765 392 P CB 0.285 31.974 31.700 -0.018 0.000 0.823 393 S N 0.044 115.718 115.700 -0.043 0.000 3.533 393 S HA -0.150 4.319 4.470 -0.002 0.000 0.347 393 S C 0.480 175.081 174.600 0.003 0.000 1.101 393 S CA 0.719 58.911 58.200 -0.014 0.000 1.009 393 S CB -2.454 60.547 63.200 -0.331 0.000 0.916 393 S HN 0.944 nan 8.310 nan 0.000 0.496 394 G N -0.765 108.105 108.800 0.117 0.000 2.818 394 G HA2 0.831 4.790 3.960 -0.002 0.000 0.286 394 G HA3 0.831 4.790 3.960 -0.002 0.000 0.286 394 G C -0.472 174.624 174.900 0.327 0.000 1.364 394 G CA -0.319 44.871 45.100 0.150 0.000 0.938 394 G HN 1.649 nan 8.290 nan 0.000 0.490 395 V N -2.916 117.148 119.914 0.251 0.000 3.040 395 V HA 0.873 4.992 4.120 -0.002 0.000 0.312 395 V C -0.882 175.373 176.094 0.269 0.000 1.115 395 V CA -1.037 61.449 62.300 0.310 0.000 0.998 395 V CB 1.623 33.620 31.823 0.290 0.000 1.042 395 V HN 0.640 nan 8.190 nan 0.000 0.433 396 V N 4.090 124.192 119.914 0.313 0.000 2.448 396 V HA 0.585 4.704 4.120 -0.002 0.000 0.295 396 V C -0.163 176.155 176.094 0.373 0.000 1.025 396 V CA -0.334 62.165 62.300 0.332 0.000 0.859 396 V CB 1.579 33.540 31.823 0.230 0.000 0.988 396 V HN 1.020 nan 8.190 nan 0.000 0.431 397 M N 4.779 124.603 119.600 0.374 0.000 2.321 397 M HA 0.546 5.025 4.480 -0.002 0.000 0.315 397 M C -2.115 174.476 176.300 0.484 0.000 1.052 397 M CA -0.382 55.098 55.300 0.301 0.000 0.936 397 M CB 1.798 34.501 32.600 0.172 0.000 1.639 397 M HN 0.634 nan 8.290 nan 0.000 0.433 398 W N 3.756 125.152 121.300 0.160 0.000 2.632 398 W HA 0.343 5.002 4.660 -0.002 0.000 0.328 398 W C -1.203 175.408 176.519 0.155 0.000 1.044 398 W CA -0.928 56.499 57.345 0.137 0.000 1.225 398 W CB 0.813 30.340 29.460 0.112 0.000 1.396 398 W HN 0.466 nan 8.180 nan 0.000 0.499 399 Y N 4.945 125.381 120.300 0.227 0.000 2.404 399 Y HA 0.532 5.081 4.550 -0.001 0.000 0.344 399 Y C -1.179 174.844 175.900 0.206 0.000 0.970 399 Y CA -1.031 57.186 58.100 0.195 0.000 1.180 399 Y CB 0.388 38.943 38.460 0.158 0.000 1.138 399 Y HN 0.253 nan 8.280 nan 0.000 0.510 400 L N 9.260 130.373 121.223 -0.183 0.000 2.313 400 L HA 0.566 4.905 4.340 -0.002 0.000 0.283 400 L C -1.707 175.046 176.870 -0.195 0.000 1.013 400 L CA -0.690 54.002 54.840 -0.246 0.000 0.816 400 L CB 0.691 42.649 42.059 -0.169 0.000 1.236 400 L HN 0.594 nan 8.230 nan 0.000 0.419 401 Y N 2.729 122.938 120.300 -0.152 0.000 2.534 401 Y HA 0.811 5.360 4.550 -0.002 0.000 0.345 401 Y C -2.899 173.028 175.900 0.044 0.000 1.031 401 Y CA -3.152 54.907 58.100 -0.068 0.000 1.022 401 Y CB 0.669 38.997 38.460 -0.221 0.000 1.292 401 Y HN 0.409 nan 8.280 nan 0.000 0.459 402 P HA 0.311 nan 4.420 nan 0.000 0.271 402 P C -0.710 176.574 177.300 -0.027 0.000 1.218 402 P CA -0.046 62.933 63.100 -0.202 0.000 0.780 402 P CB 0.821 32.396 31.700 -0.209 0.000 0.901 403 I N -0.415 120.098 120.570 -0.095 0.000 2.608 403 I HA 0.725 4.894 4.170 -0.002 0.000 0.295 403 I C -0.290 175.798 176.117 -0.049 0.000 1.049 403 I CA -1.025 60.265 61.300 -0.017 0.000 1.063 403 I CB 2.389 40.389 38.000 0.000 0.000 1.248 403 I HN 0.188 nan 8.210 nan 0.000 0.424 404 K N 0.000 120.387 120.400 -0.021 0.000 2.780 404 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 404 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 404 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543