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 3igu_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 0.000 176.959 176.870 0.148 0.000 1.165 18 L CA 0.000 54.950 54.840 0.184 0.000 0.813 18 L CB 0.000 42.204 42.059 0.242 0.000 0.961 19 D N 2.432 122.899 120.400 0.111 0.000 2.801 19 D HA 0.222 4.861 4.640 -0.002 0.000 0.232 19 D C 0.506 176.859 176.300 0.087 0.000 1.128 19 D CA 0.247 54.301 54.000 0.090 0.000 1.003 19 D CB 0.114 40.953 40.800 0.065 0.000 1.110 19 D HN 0.568 nan 8.370 nan 0.000 0.477 20 N N 0.099 118.861 118.700 0.104 0.000 2.234 20 N HA 0.155 4.893 4.740 -0.002 0.000 0.227 20 N C 1.380 176.947 175.510 0.095 0.000 1.151 20 N CA 0.126 53.234 53.050 0.097 0.000 0.865 20 N CB 0.398 38.952 38.487 0.111 0.000 1.066 20 N HN 0.168 nan 8.380 nan 0.000 0.515 21 G N -0.044 108.812 108.800 0.093 0.000 2.212 21 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.266 21 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.266 21 G C -0.276 174.691 174.900 0.112 0.000 0.978 21 G CA 0.650 45.804 45.100 0.090 0.000 0.632 21 G HN 0.360 nan 8.290 nan 0.000 0.537 22 L N 0.164 121.469 121.223 0.136 0.000 2.375 22 L HA 0.668 5.006 4.340 -0.002 0.000 0.268 22 L C 1.503 178.493 176.870 0.200 0.000 1.058 22 L CA -1.093 53.850 54.840 0.172 0.000 0.803 22 L CB 1.234 43.407 42.059 0.191 0.000 1.212 22 L HN 0.161 nan 8.230 nan 0.000 0.451 23 L N 1.609 122.978 121.223 0.243 0.000 3.660 23 L HA -0.250 4.088 4.340 -0.002 0.000 0.440 23 L C 1.092 178.212 176.870 0.416 0.000 1.262 23 L CA -0.193 54.844 54.840 0.329 0.000 0.837 23 L CB -1.046 41.234 42.059 0.368 0.000 1.689 23 L HN 0.826 nan 8.230 nan 0.000 0.890 24 Q N -0.375 119.595 119.800 0.283 0.000 2.364 24 Q HA -0.037 4.302 4.340 -0.002 0.000 0.209 24 Q C 1.303 177.563 176.000 0.433 0.000 0.977 24 Q CA 1.709 57.671 55.803 0.264 0.000 0.885 24 Q CB -0.047 28.787 28.738 0.159 0.000 0.941 24 Q HN 0.847 nan 8.270 nan 0.000 0.464 25 T N -2.661 112.108 114.554 0.359 0.000 2.930 25 T HA 0.566 4.914 4.350 -0.002 0.000 0.290 25 T C -2.848 171.719 174.700 -0.220 0.000 1.052 25 T CA -2.562 59.621 62.100 0.138 0.000 1.017 25 T CB 2.266 71.127 68.868 -0.011 0.000 1.137 25 T HN -0.279 nan 8.240 nan 0.000 0.511 26 P HA 0.216 nan 4.420 nan 0.000 0.267 26 P C -2.433 174.613 177.300 -0.423 0.000 1.200 26 P CA -0.968 61.411 63.100 -1.201 0.000 0.772 26 P CB -0.462 30.582 31.700 -1.093 0.000 0.855 27 P HA 0.161 nan 4.420 nan 0.000 0.271 27 P C -0.691 176.603 177.300 -0.010 0.000 1.216 27 P CA 0.513 63.580 63.100 -0.055 0.000 0.776 27 P CB 0.530 32.137 31.700 -0.156 0.000 0.881 28 M N 2.011 121.681 119.600 0.118 0.000 2.393 28 M HA 0.683 5.161 4.480 -0.002 0.000 0.316 28 M C 0.515 177.010 176.300 0.324 0.000 1.087 28 M CA 0.048 55.396 55.300 0.080 0.000 0.937 28 M CB 2.606 35.067 32.600 -0.232 0.000 1.668 28 M HN 0.655 nan 8.290 nan 0.000 0.438 29 G N 1.672 110.749 108.800 0.461 0.000 2.512 29 G HA2 0.275 4.234 3.960 -0.002 0.000 0.181 29 G HA3 0.275 4.234 3.960 -0.002 0.000 0.181 29 G C -2.872 172.295 174.900 0.446 0.000 1.173 29 G CA -0.707 44.700 45.100 0.511 0.000 0.988 29 G HN 0.720 nan 8.290 nan 0.000 0.485 30 W N 0.303 121.701 121.300 0.162 0.000 3.097 30 W HA 0.801 5.459 4.660 -0.003 0.000 0.335 30 W C -1.600 175.005 176.519 0.142 0.000 1.114 30 W CA -0.827 56.561 57.345 0.072 0.000 1.231 30 W CB 1.683 31.128 29.460 -0.026 0.000 1.388 30 W HN 0.508 nan 8.180 nan 0.000 0.485 31 L N 5.359 126.325 121.223 -0.428 0.000 2.365 31 L HA 0.619 4.958 4.340 -0.002 0.000 0.273 31 L C 0.891 177.241 176.870 -0.867 0.000 1.000 31 L CA -0.231 54.406 54.840 -0.339 0.000 0.819 31 L CB 2.300 44.306 42.059 -0.089 0.000 1.284 31 L HN 0.761 nan 8.230 nan 0.000 0.418 32 A N 4.848 127.401 122.820 -0.444 0.000 2.014 32 A HA -0.121 4.197 4.320 -0.002 0.000 0.218 32 A C 1.730 179.316 177.584 0.002 0.000 1.163 32 A CA 0.738 52.592 52.037 -0.305 0.000 0.652 32 A CB -0.502 18.664 19.000 0.277 0.000 0.808 32 A HN 1.000 nan 8.150 nan 0.000 0.449 33 W N 0.948 122.191 121.300 -0.095 0.000 2.333 33 W HA -0.170 4.489 4.660 -0.001 0.000 0.316 33 W C 1.982 178.481 176.519 -0.033 0.000 1.215 33 W CA 2.115 59.445 57.345 -0.025 0.000 1.278 33 W CB -0.158 29.291 29.460 -0.017 0.000 1.154 33 W HN 0.443 nan 8.180 nan 0.000 0.486 34 E N 0.878 121.020 120.200 -0.097 0.000 2.058 34 E HA -0.273 4.075 4.350 -0.002 0.000 0.194 34 E C 2.148 178.565 176.600 -0.304 0.000 0.997 34 E CA 1.745 58.032 56.400 -0.188 0.000 0.801 34 E CB -0.307 29.355 29.700 -0.063 0.000 0.746 34 E HN 0.121 nan 8.360 nan 0.000 0.450 35 R N -0.899 119.410 120.500 -0.317 0.000 2.100 35 R HA 0.018 4.357 4.340 -0.002 0.000 0.220 35 R C 1.921 177.844 176.300 -0.628 0.000 1.091 35 R CA 1.194 57.006 56.100 -0.480 0.000 0.986 35 R CB -0.462 29.453 30.300 -0.641 0.000 0.888 35 R HN 0.144 nan 8.270 nan 0.000 0.444 36 F N 0.378 120.207 119.950 -0.201 0.000 2.717 36 F HA 0.369 4.894 4.527 -0.003 0.000 0.297 36 F C 0.907 176.538 175.800 -0.281 0.000 1.113 36 F CA -0.372 57.529 58.000 -0.165 0.000 1.319 36 F CB 0.267 39.223 39.000 -0.073 0.000 1.097 36 F HN -0.188 nan 8.300 nan 0.000 0.595 37 R N -0.267 119.965 120.500 -0.448 0.000 3.726 37 R HA -0.346 3.993 4.340 -0.002 0.000 0.510 37 R C 0.760 176.806 176.300 -0.422 0.000 0.241 37 R CA 1.390 56.879 56.100 -1.019 0.000 1.592 37 R CB -1.926 27.875 30.300 -0.830 0.000 0.955 37 R HN 0.307 nan 8.270 nan 0.000 0.585 38 c N 2.953 121.419 118.600 -0.225 0.000 2.306 38 c HA 0.214 4.783 4.570 -0.002 0.000 0.341 38 c C 0.345 174.500 174.090 0.108 0.000 1.381 38 c CA -0.548 55.853 56.329 0.120 0.000 1.784 38 c CB -2.193 40.488 42.510 0.286 0.000 2.555 38 c HN 0.365 nan 8.230 nan 0.000 0.565 39 N N 1.727 120.467 118.700 0.066 0.000 2.400 39 N HA 0.128 4.867 4.740 -0.002 0.000 0.267 39 N C 0.752 176.324 175.510 0.103 0.000 1.208 39 N CA -0.018 53.078 53.050 0.076 0.000 0.951 39 N CB 0.244 38.772 38.487 0.068 0.000 1.227 39 N HN 0.714 nan 8.380 nan 0.000 0.488 40 I N -0.432 120.208 120.570 0.116 0.000 4.018 40 I HA 0.360 4.528 4.170 -0.002 0.000 0.337 40 I C 0.340 176.508 176.117 0.086 0.000 1.327 40 I CA -0.419 60.959 61.300 0.130 0.000 1.100 40 I CB -0.064 38.054 38.000 0.196 0.000 1.025 40 I HN 0.136 nan 8.210 nan 0.000 0.396 41 N N 1.646 120.384 118.700 0.063 0.000 2.895 41 N HA 0.138 4.877 4.740 -0.002 0.000 0.277 41 N C 0.684 176.209 175.510 0.024 0.000 1.185 41 N CA -0.085 52.990 53.050 0.041 0.000 1.106 41 N CB 0.100 38.607 38.487 0.033 0.000 1.422 41 N HN 0.357 nan 8.380 nan 0.000 0.521 42 c N 0.580 119.190 118.600 0.017 0.000 2.468 42 c HA 0.025 4.594 4.570 -0.002 0.000 0.277 42 c C 1.852 175.938 174.090 -0.007 0.000 1.400 42 c CA -0.034 56.291 56.329 -0.005 0.000 1.770 42 c CB -0.291 42.206 42.510 -0.022 0.000 1.905 42 c HN 0.594 nan 8.230 nan 0.000 0.519 43 D N 0.981 121.381 120.400 0.001 0.000 2.117 43 D HA -0.099 4.539 4.640 -0.002 0.000 0.198 43 D C 2.096 178.395 176.300 -0.001 0.000 0.982 43 D CA 1.228 55.228 54.000 -0.001 0.000 0.828 43 D CB -0.337 40.464 40.800 0.003 0.000 0.967 43 D HN 0.602 nan 8.370 nan 0.000 0.464 44 E N -0.470 119.732 120.200 0.003 0.000 2.276 44 E HA -0.037 4.311 4.350 -0.002 0.000 0.193 44 E C 0.050 176.652 176.600 0.003 0.000 0.983 44 E CA 0.380 56.782 56.400 0.003 0.000 0.861 44 E CB 0.518 30.221 29.700 0.005 0.000 0.817 44 E HN -0.003 nan 8.360 nan 0.000 0.485 45 D N -0.241 120.162 120.400 0.005 0.000 2.772 45 D HA 0.086 4.725 4.640 -0.002 0.000 0.326 45 D C -1.971 174.328 176.300 -0.001 0.000 1.207 45 D CA -1.903 52.102 54.000 0.009 0.000 0.777 45 D CB 0.829 41.641 40.800 0.020 0.000 1.169 45 D HN -0.114 nan 8.370 nan 0.000 0.506 46 P HA -0.113 nan 4.420 nan 0.000 0.223 46 P C 1.236 178.506 177.300 -0.049 0.000 1.151 46 P CA 0.608 63.687 63.100 -0.034 0.000 0.787 46 P CB 0.663 32.344 31.700 -0.032 0.000 0.788 47 K N -0.379 120.005 120.400 -0.028 0.000 2.305 47 K HA 0.063 4.382 4.320 -0.002 0.000 0.199 47 K C 1.404 177.986 176.600 -0.031 0.000 1.047 47 K CA 0.771 57.038 56.287 -0.032 0.000 0.976 47 K CB -0.083 32.417 32.500 -0.000 0.000 0.765 47 K HN 0.018 nan 8.250 nan 0.000 0.474 48 N N -0.845 117.862 118.700 0.011 0.000 2.166 48 N HA 0.047 4.785 4.740 -0.002 0.000 0.213 48 N C -0.194 175.350 175.510 0.056 0.000 1.222 48 N CA 0.107 53.221 53.050 0.107 0.000 0.900 48 N CB 0.328 38.957 38.487 0.237 0.000 1.055 48 N HN 0.220 nan 8.380 nan 0.000 0.515 49 c N 0.975 119.563 118.600 -0.019 0.000 2.656 49 c HA 0.420 4.989 4.570 -0.002 0.000 0.391 49 c C 1.011 175.046 174.090 -0.091 0.000 1.300 49 c CA -1.233 55.087 56.329 -0.015 0.000 2.302 49 c CB -0.070 42.434 42.510 -0.010 0.000 2.655 49 c HN 0.110 nan 8.230 nan 0.000 0.656 50 I N 4.389 124.959 120.570 0.001 0.000 2.574 50 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 50 I C 0.884 176.989 176.117 -0.020 0.000 1.131 50 I CA 1.370 62.709 61.300 0.065 0.000 1.352 50 I CB -1.300 36.870 38.000 0.283 0.000 1.431 50 I HN 1.057 nan 8.210 nan 0.000 0.543 51 S N 4.017 119.575 115.700 -0.237 0.000 2.625 51 S HA 0.349 4.818 4.470 -0.002 0.000 0.271 51 S C 0.686 174.994 174.600 -0.486 0.000 1.161 51 S CA -0.708 57.118 58.200 -0.623 0.000 0.820 51 S CB 1.848 64.828 63.200 -0.367 0.000 1.137 51 S HN 0.623 nan 8.310 nan 0.000 0.470 52 E N 0.552 120.369 120.200 -0.639 0.000 2.153 52 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 52 E C 1.701 178.283 176.600 -0.029 0.000 0.988 52 E CA 1.268 57.630 56.400 -0.064 0.000 0.811 52 E CB -0.356 29.369 29.700 0.043 0.000 0.746 52 E HN 0.720 nan 8.360 nan 0.000 0.466 53 Q N 0.504 120.217 119.800 -0.144 0.000 2.084 53 Q HA -0.187 4.151 4.340 -0.002 0.000 0.202 53 Q C 2.323 178.200 176.000 -0.205 0.000 0.978 53 Q CA 1.343 57.054 55.803 -0.153 0.000 0.844 53 Q CB -0.085 28.565 28.738 -0.147 0.000 0.898 53 Q HN 0.399 nan 8.270 nan 0.000 0.426 54 L N 0.082 121.121 121.223 -0.306 0.000 1.989 54 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 54 L C 1.924 178.480 176.870 -0.523 0.000 1.071 54 L CA 1.861 56.397 54.840 -0.506 0.000 0.749 54 L CB -0.572 41.027 42.059 -0.766 0.000 0.890 54 L HN 0.236 nan 8.230 nan 0.000 0.431 55 F N -1.206 118.626 119.950 -0.195 0.000 2.186 55 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 55 F C 2.383 178.078 175.800 -0.175 0.000 1.090 55 F CA 1.356 59.255 58.000 -0.168 0.000 1.307 55 F CB -0.659 38.341 39.000 0.000 0.000 1.019 55 F HN 0.041 nan 8.300 nan 0.000 0.489 56 M N -0.307 119.285 119.600 -0.012 0.000 2.117 56 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 56 M C 2.066 178.333 176.300 -0.055 0.000 1.065 56 M CA 1.697 56.931 55.300 -0.109 0.000 1.114 56 M CB -0.472 31.906 32.600 -0.371 0.000 1.361 56 M HN 0.139 nan 8.290 nan 0.000 0.408 57 E N -0.159 119.959 120.200 -0.136 0.000 2.106 57 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 57 E C 2.050 178.539 176.600 -0.186 0.000 0.984 57 E CA 1.034 57.353 56.400 -0.135 0.000 0.806 57 E CB -0.002 29.601 29.700 -0.161 0.000 0.750 57 E HN 0.419 nan 8.360 nan 0.000 0.458 58 M N 0.285 119.682 119.600 -0.339 0.000 2.175 58 M HA -0.078 4.401 4.480 -0.002 0.000 0.264 58 M C 2.431 178.533 176.300 -0.329 0.000 1.063 58 M CA 1.102 56.087 55.300 -0.524 0.000 1.119 58 M CB -1.049 30.886 32.600 -1.108 0.000 1.377 58 M HN 0.095 nan 8.290 nan 0.000 0.415 59 A N 0.697 123.419 122.820 -0.165 0.000 1.877 59 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 59 A C 1.883 179.469 177.584 0.002 0.000 1.186 59 A CA 1.985 54.003 52.037 -0.032 0.000 0.620 59 A CB -0.772 18.290 19.000 0.104 0.000 0.822 59 A HN 0.405 nan 8.150 nan 0.000 0.443 60 D N -0.335 120.089 120.400 0.039 0.000 2.116 60 D HA -0.162 4.476 4.640 -0.002 0.000 0.193 60 D C 2.148 178.465 176.300 0.028 0.000 0.998 60 D CA 1.166 55.190 54.000 0.040 0.000 0.836 60 D CB -0.372 40.460 40.800 0.054 0.000 0.951 60 D HN 0.295 nan 8.370 nan 0.000 0.449 61 R N 0.085 120.588 120.500 0.005 0.000 2.081 61 R HA -0.009 4.330 4.340 -0.002 0.000 0.235 61 R C 2.463 178.891 176.300 0.213 0.000 1.131 61 R CA 0.677 56.820 56.100 0.072 0.000 0.960 61 R CB -0.589 29.715 30.300 0.007 0.000 0.856 61 R HN 0.344 nan 8.270 nan 0.000 0.436 62 M N -0.050 119.623 119.600 0.120 0.000 2.159 62 M HA -0.098 4.381 4.480 -0.002 0.000 0.263 62 M C 2.430 178.857 176.300 0.213 0.000 1.063 62 M CA 1.747 57.190 55.300 0.238 0.000 1.110 62 M CB -0.319 32.318 32.600 0.061 0.000 1.374 62 M HN 0.162 nan 8.290 nan 0.000 0.411 63 A N -0.119 122.760 122.820 0.099 0.000 1.897 63 A HA -0.160 4.158 4.320 -0.002 0.000 0.215 63 A C 1.987 179.597 177.584 0.044 0.000 1.181 63 A CA 1.341 53.409 52.037 0.051 0.000 0.620 63 A CB -0.453 18.546 19.000 -0.002 0.000 0.821 63 A HN 0.546 nan 8.150 nan 0.000 0.443 64 Q N -0.926 118.904 119.800 0.049 0.000 2.250 64 Q HA -0.039 4.300 4.340 -0.002 0.000 0.200 64 Q C 0.284 176.281 176.000 -0.005 0.000 0.941 64 Q CA 0.962 56.776 55.803 0.019 0.000 0.872 64 Q CB 0.137 28.886 28.738 0.019 0.000 0.965 64 Q HN 0.489 nan 8.270 nan 0.000 0.480 65 D N -0.917 119.489 120.400 0.010 0.000 2.358 65 D HA 0.154 4.793 4.640 -0.002 0.000 0.224 65 D C 0.793 176.867 176.300 -0.377 0.000 1.123 65 D CA 0.617 54.540 54.000 -0.129 0.000 0.833 65 D CB 0.762 41.545 40.800 -0.028 0.000 0.946 65 D HN 0.366 nan 8.370 nan 0.000 0.505 66 G N 0.115 108.785 108.800 -0.216 0.000 2.217 66 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.246 66 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.246 66 G C 1.132 175.956 174.900 -0.128 0.000 0.990 66 G CA 0.106 45.077 45.100 -0.215 0.000 0.627 66 G HN 0.348 nan 8.290 nan 0.000 0.522 67 W N 0.518 121.851 121.300 0.054 0.000 2.335 67 W HA 0.022 4.681 4.660 -0.002 0.000 0.311 67 W C 2.746 179.392 176.519 0.212 0.000 1.213 67 W CA 1.660 59.082 57.345 0.130 0.000 1.274 67 W CB -0.375 29.100 29.460 0.024 0.000 1.148 67 W HN 0.335 nan 8.180 nan 0.000 0.498 68 R N 0.742 121.439 120.500 0.329 0.000 2.081 68 R HA -0.165 4.173 4.340 -0.002 0.000 0.235 68 R C 1.552 177.930 176.300 0.130 0.000 1.131 68 R CA 2.070 58.292 56.100 0.203 0.000 0.960 68 R CB -0.613 29.758 30.300 0.119 0.000 0.856 68 R HN 0.083 nan 8.270 nan 0.000 0.436 69 D N 0.170 120.623 120.400 0.088 0.000 2.218 69 D HA -0.153 4.486 4.640 -0.002 0.000 0.204 69 D C 1.565 177.890 176.300 0.043 0.000 0.976 69 D CA 0.955 54.978 54.000 0.039 0.000 0.853 69 D CB 0.032 40.835 40.800 0.005 0.000 0.939 69 D HN 0.248 nan 8.370 nan 0.000 0.481 70 M N -1.005 118.652 119.600 0.095 0.000 2.561 70 M HA 0.184 4.662 4.480 -0.002 0.000 0.238 70 M C 1.388 177.706 176.300 0.030 0.000 1.131 70 M CA 0.353 55.707 55.300 0.090 0.000 1.046 70 M CB 0.023 32.731 32.600 0.180 0.000 1.532 70 M HN 0.168 nan 8.290 nan 0.000 0.497 71 G N -0.449 108.379 108.800 0.047 0.000 2.184 71 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.206 71 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.206 71 G C -0.317 174.548 174.900 -0.058 0.000 0.995 71 G CA -0.611 44.463 45.100 -0.044 0.000 0.651 71 G HN 0.431 nan 8.290 nan 0.000 0.511 72 Y N 2.483 122.882 120.300 0.164 0.000 2.640 72 Y HA 0.390 4.939 4.550 -0.002 0.000 0.355 72 Y C 1.958 177.945 175.900 0.145 0.000 1.088 72 Y CA 0.899 59.116 58.100 0.195 0.000 1.443 72 Y CB 0.734 39.364 38.460 0.282 0.000 1.224 72 Y HN 0.248 nan 8.280 nan 0.000 0.516 73 T N -1.637 113.030 114.554 0.188 0.000 2.969 73 T HA 0.152 4.501 4.350 -0.002 0.000 0.250 73 T C -0.085 174.584 174.700 -0.053 0.000 1.021 73 T CA -0.023 62.087 62.100 0.016 0.000 1.003 73 T CB -0.143 68.637 68.868 -0.146 0.000 1.040 73 T HN 0.198 nan 8.240 nan 0.000 0.492 74 Y N 1.852 122.256 120.300 0.172 0.000 2.313 74 Y HA 0.579 5.128 4.550 -0.003 0.000 0.332 74 Y C 0.058 176.093 175.900 0.225 0.000 1.071 74 Y CA -1.610 56.592 58.100 0.171 0.000 1.169 74 Y CB 1.068 39.621 38.460 0.155 0.000 1.192 74 Y HN 0.095 nan 8.280 nan 0.000 0.487 75 L N 5.931 127.361 121.223 0.344 0.000 2.324 75 L HA 0.478 4.817 4.340 -0.002 0.000 0.274 75 L C -1.528 175.563 176.870 0.369 0.000 1.012 75 L CA -0.447 54.620 54.840 0.378 0.000 0.859 75 L CB 0.376 42.564 42.059 0.215 0.000 1.224 75 L HN 0.707 nan 8.230 nan 0.000 0.429 76 N N 5.716 124.695 118.700 0.465 0.000 2.444 76 N HA 0.446 5.185 4.740 -0.002 0.000 0.262 76 N C -0.150 175.537 175.510 0.294 0.000 0.974 76 N CA -0.334 52.880 53.050 0.275 0.000 0.933 76 N CB 1.904 40.516 38.487 0.208 0.000 1.137 76 N HN 0.503 nan 8.380 nan 0.000 0.498 77 I N 0.977 121.546 120.570 -0.001 0.000 2.618 77 I HA 0.018 4.187 4.170 -0.002 0.000 0.284 77 I C 1.175 177.350 176.117 0.098 0.000 1.146 77 I CA 0.472 61.722 61.300 -0.085 0.000 1.425 77 I CB 0.484 38.115 38.000 -0.615 0.000 1.383 77 I HN 0.449 nan 8.210 nan 0.000 0.562 78 D N 3.835 124.374 120.400 0.232 0.000 2.577 78 D HA 0.115 4.753 4.640 -0.002 0.000 0.248 78 D C -0.502 175.723 176.300 -0.124 0.000 1.181 78 D CA -0.503 53.544 54.000 0.078 0.000 1.083 78 D CB 1.116 42.013 40.800 0.161 0.000 1.198 78 D HN 0.410 nan 8.370 nan 0.000 0.626 79 D N -0.885 119.108 120.400 -0.678 0.000 2.362 79 D HA 0.042 4.681 4.640 -0.002 0.000 0.238 79 D C 0.156 176.401 176.300 -0.091 0.000 1.212 79 D CA 0.252 53.857 54.000 -0.658 0.000 0.902 79 D CB 0.303 40.651 40.800 -0.755 0.000 1.180 79 D HN 0.540 nan 8.370 nan 0.000 0.445 80 c N 1.552 119.894 118.600 -0.429 0.000 4.550 80 c HA -0.110 4.458 4.570 -0.002 0.000 0.282 80 c C 1.506 175.438 174.090 -0.263 0.000 1.290 80 c CA 0.044 55.873 56.329 -0.833 0.000 1.964 80 c CB -2.500 39.869 42.510 -0.235 0.000 1.284 80 c HN 0.781 nan 8.230 nan 0.000 0.758 81 W N -0.157 121.023 121.300 -0.201 0.000 2.872 81 W HA 0.476 5.134 4.660 -0.003 0.000 0.266 81 W C 0.512 177.004 176.519 -0.044 0.000 1.276 81 W CA -0.188 57.128 57.345 -0.048 0.000 1.471 81 W CB -0.652 28.671 29.460 -0.228 0.000 1.071 81 W HN 0.360 nan 8.180 nan 0.000 0.619 82 I N 2.499 122.602 120.570 -0.779 0.000 2.618 82 I HA 0.143 4.311 4.170 -0.002 0.000 0.284 82 I C 1.816 177.902 176.117 -0.051 0.000 1.146 82 I CA 0.818 61.706 61.300 -0.687 0.000 1.425 82 I CB 1.065 38.667 38.000 -0.663 0.000 1.383 82 I HN 0.044 nan 8.210 nan 0.000 0.562 83 G N 3.799 112.594 108.800 -0.008 0.000 2.545 83 G HA2 0.497 4.456 3.960 -0.002 0.000 0.212 83 G HA3 0.497 4.456 3.960 -0.002 0.000 0.212 83 G C 0.573 175.508 174.900 0.058 0.000 1.144 83 G CA 0.672 45.827 45.100 0.092 0.000 0.813 83 G HN 0.947 nan 8.290 nan 0.000 0.531 84 G N -0.937 107.876 108.800 0.021 0.000 2.368 84 G HA2 0.373 4.332 3.960 -0.002 0.000 0.269 84 G HA3 0.373 4.332 3.960 -0.002 0.000 0.269 84 G C -1.595 173.311 174.900 0.011 0.000 1.291 84 G CA -1.072 44.036 45.100 0.014 0.000 0.903 84 G HN 0.310 nan 8.290 nan 0.000 0.483 85 R N 0.692 121.196 120.500 0.008 0.000 2.562 85 R HA 0.499 4.838 4.340 -0.002 0.000 0.298 85 R C -0.560 175.750 176.300 0.017 0.000 0.961 85 R CA -0.623 55.481 56.100 0.007 0.000 0.881 85 R CB 1.786 32.073 30.300 -0.022 0.000 1.159 85 R HN 0.796 nan 8.270 nan 0.000 0.450 86 D N 1.804 122.222 120.400 0.030 0.000 2.398 86 D HA 0.109 4.748 4.640 -0.002 0.000 0.264 86 D C 1.099 177.405 176.300 0.011 0.000 1.263 86 D CA -0.310 53.708 54.000 0.030 0.000 1.037 86 D CB 0.260 41.090 40.800 0.050 0.000 1.101 86 D HN 0.390 nan 8.370 nan 0.000 0.551 87 A N -0.234 122.593 122.820 0.012 0.000 1.917 87 A HA -0.173 4.145 4.320 -0.002 0.000 0.219 87 A C 1.996 179.576 177.584 -0.006 0.000 1.182 87 A CA 2.678 54.717 52.037 0.003 0.000 0.633 87 A CB -1.256 17.748 19.000 0.006 0.000 0.819 87 A HN 0.668 nan 8.150 nan 0.000 0.448 88 S N -2.066 113.630 115.700 -0.006 0.000 2.671 88 S HA 0.414 4.883 4.470 -0.002 0.000 0.220 88 S C 1.252 175.833 174.600 -0.033 0.000 0.951 88 S CA 0.945 59.134 58.200 -0.018 0.000 0.932 88 S CB -0.247 62.944 63.200 -0.016 0.000 0.777 88 S HN 1.989 nan 8.310 nan 0.000 0.508 89 G N 1.264 110.046 108.800 -0.030 0.000 2.176 89 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.253 89 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.253 89 G C 0.082 174.947 174.900 -0.058 0.000 0.979 89 G CA -0.014 45.058 45.100 -0.047 0.000 0.641 89 G HN 0.683 nan 8.290 nan 0.000 0.530 90 R N 0.242 120.718 120.500 -0.040 0.000 2.438 90 R HA 0.555 4.894 4.340 -0.002 0.000 0.287 90 R C 0.909 177.215 176.300 0.009 0.000 1.077 90 R CA -0.617 55.453 56.100 -0.049 0.000 1.034 90 R CB 0.167 30.457 30.300 -0.017 0.000 0.993 90 R HN 0.255 nan 8.270 nan 0.000 0.459 91 L N 5.912 127.129 121.223 -0.011 0.000 2.490 91 L HA 0.119 4.457 4.340 -0.002 0.000 0.274 91 L C 0.390 177.483 176.870 0.371 0.000 1.201 91 L CA 0.511 55.421 54.840 0.117 0.000 0.869 91 L CB 0.508 42.647 42.059 0.134 0.000 1.123 91 L HN 0.623 nan 8.230 nan 0.000 0.484 92 M N 3.672 123.446 119.600 0.290 0.000 2.518 92 M HA 0.640 5.119 4.480 -0.002 0.000 0.300 92 M C -2.833 173.604 176.300 0.227 0.000 1.175 92 M CA -2.128 53.371 55.300 0.332 0.000 0.890 92 M CB 2.373 35.095 32.600 0.202 0.000 1.710 92 M HN 0.101 nan 8.290 nan 0.000 0.453 93 P HA 0.060 nan 4.420 nan 0.000 0.276 93 P C -0.909 176.505 177.300 0.191 0.000 1.261 93 P CA -0.035 63.183 63.100 0.197 0.000 0.800 93 P CB 0.509 32.228 31.700 0.031 0.000 1.066 94 D N 1.734 122.304 120.400 0.284 0.000 2.451 94 D HA -0.022 4.617 4.640 -0.002 0.000 0.254 94 D C -1.091 175.384 176.300 0.292 0.000 1.204 94 D CA -1.238 52.943 54.000 0.302 0.000 0.896 94 D CB 0.640 41.669 40.800 0.381 0.000 1.136 94 D HN 0.165 nan 8.370 nan 0.000 0.499 95 P HA -0.143 nan 4.420 nan 0.000 0.218 95 P C 0.883 178.233 177.300 0.084 0.000 1.149 95 P CA 1.145 64.314 63.100 0.114 0.000 0.817 95 P CB 0.373 32.115 31.700 0.069 0.000 0.785 96 K N -0.265 120.186 120.400 0.085 0.000 2.155 96 K HA 0.004 4.323 4.320 -0.002 0.000 0.203 96 K C 2.322 178.933 176.600 0.019 0.000 1.052 96 K CA 0.931 57.242 56.287 0.040 0.000 0.948 96 K CB -0.058 32.467 32.500 0.041 0.000 0.728 96 K HN 0.120 nan 8.250 nan 0.000 0.448 97 R N -0.648 119.890 120.500 0.064 0.000 2.254 97 R HA 0.133 4.472 4.340 -0.002 0.000 0.193 97 R C 0.052 176.156 176.300 -0.327 0.000 0.929 97 R CA 0.305 56.348 56.100 -0.095 0.000 1.038 97 R CB 0.481 30.756 30.300 -0.042 0.000 1.009 97 R HN 0.028 nan 8.270 nan 0.000 0.512 98 F N 1.351 121.346 119.950 0.076 0.000 2.542 98 F HA 0.311 4.838 4.527 -0.001 0.000 0.323 98 F C -1.689 174.108 175.800 -0.005 0.000 1.411 98 F CA -2.137 55.900 58.000 0.063 0.000 1.124 98 F CB 1.493 40.550 39.000 0.095 0.000 1.331 98 F HN -0.152 nan 8.300 nan 0.000 0.560 99 P HA -0.187 nan 4.420 nan 0.000 0.218 99 P C 1.190 178.352 177.300 -0.229 0.000 1.149 99 P CA 1.699 64.723 63.100 -0.127 0.000 0.817 99 P CB 0.153 31.702 31.700 -0.252 0.000 0.785 100 H N -0.684 118.297 119.070 -0.149 0.000 2.548 100 H HA 0.227 4.781 4.556 -0.002 0.000 0.268 100 H C 1.267 176.542 175.328 -0.089 0.000 0.975 100 H CA 1.097 56.976 56.048 -0.282 0.000 1.195 100 H CB -0.103 29.140 29.762 -0.865 0.000 1.397 100 H HN 0.192 nan 8.280 nan 0.000 0.572 101 G N 0.821 109.671 108.800 0.084 0.000 2.730 101 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.686 101 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.686 101 G C 0.682 175.544 174.900 -0.063 0.000 1.343 101 G CA -0.234 44.859 45.100 -0.011 0.000 0.826 101 G HN 0.110 nan 8.290 nan 0.000 0.582 102 I N 1.011 121.334 120.570 -0.412 0.000 2.315 102 I HA -0.063 4.106 4.170 -0.002 0.000 0.248 102 I C 0.321 176.250 176.117 -0.314 0.000 1.117 102 I CA 1.883 62.874 61.300 -0.516 0.000 1.404 102 I CB -2.241 35.133 38.000 -1.042 0.000 1.071 102 I HN 0.339 nan 8.210 nan 0.000 0.419 103 P HA -0.200 nan 4.420 nan 0.000 0.216 103 P C 2.014 179.344 177.300 0.050 0.000 1.150 103 P CA 1.307 64.379 63.100 -0.047 0.000 0.837 103 P CB -0.218 31.496 31.700 0.025 0.000 0.786 104 F N 0.041 119.965 119.950 -0.043 0.000 2.171 104 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 104 F C 1.924 177.723 175.800 -0.001 0.000 1.090 104 F CA 1.073 59.074 58.000 0.001 0.000 1.293 104 F CB -0.764 38.251 39.000 0.025 0.000 1.013 104 F HN -0.228 nan 8.300 nan 0.000 0.486 105 L N 0.684 121.965 121.223 0.097 0.000 2.056 105 L HA -0.006 4.333 4.340 -0.002 0.000 0.207 105 L C 2.517 179.312 176.870 -0.126 0.000 1.078 105 L CA 1.970 56.810 54.840 -0.000 0.000 0.749 105 L CB -1.358 40.724 42.059 0.040 0.000 0.901 105 L HN 0.175 nan 8.230 nan 0.000 0.433 106 A N -0.870 121.853 122.820 -0.162 0.000 1.902 106 A HA -0.225 4.093 4.320 -0.002 0.000 0.217 106 A C 2.003 179.369 177.584 -0.364 0.000 1.181 106 A CA 1.879 53.729 52.037 -0.311 0.000 0.623 106 A CB -0.834 18.085 19.000 -0.136 0.000 0.818 106 A HN 0.490 nan 8.150 nan 0.000 0.443 107 D N -1.669 118.642 120.400 -0.148 0.000 2.104 107 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 107 D C 1.691 177.886 176.300 -0.174 0.000 0.994 107 D CA 1.611 55.551 54.000 -0.099 0.000 0.830 107 D CB -0.465 40.264 40.800 -0.120 0.000 0.959 107 D HN 0.596 nan 8.370 nan 0.000 0.452 108 Y N 1.179 121.227 120.300 -0.420 0.000 2.145 108 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 108 Y C 2.317 178.082 175.900 -0.225 0.000 1.145 108 Y CA 1.204 59.078 58.100 -0.376 0.000 1.148 108 Y CB -0.347 37.833 38.460 -0.467 0.000 0.981 108 Y HN -0.201 nan 8.280 nan 0.000 0.507 109 V N 0.075 119.929 119.914 -0.100 0.000 2.295 109 V HA -0.349 3.769 4.120 -0.002 0.000 0.246 109 V C 2.362 178.368 176.094 -0.146 0.000 1.049 109 V CA 2.330 64.550 62.300 -0.134 0.000 1.024 109 V CB -0.801 30.927 31.823 -0.157 0.000 0.648 109 V HN 0.503 nan 8.190 nan 0.000 0.447 110 H N 0.591 119.609 119.070 -0.086 0.000 2.387 110 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 110 H C 2.643 177.900 175.328 -0.119 0.000 1.090 110 H CA 1.816 57.813 56.048 -0.086 0.000 1.332 110 H CB -0.708 29.019 29.762 -0.060 0.000 1.386 110 H HN 0.633 nan 8.280 nan 0.000 0.516 111 S N 0.538 116.202 115.700 -0.060 0.000 2.419 111 S HA -0.068 4.401 4.470 -0.002 0.000 0.233 111 S C 1.944 176.445 174.600 -0.165 0.000 1.016 111 S CA 0.685 58.804 58.200 -0.135 0.000 0.974 111 S CB -0.577 62.490 63.200 -0.222 0.000 0.786 111 S HN 0.317 nan 8.310 nan 0.000 0.492 112 L N 1.144 122.247 121.223 -0.201 0.000 2.612 112 L HA 0.314 4.653 4.340 -0.002 0.000 0.230 112 L C 1.643 178.467 176.870 -0.076 0.000 1.140 112 L CA 0.280 55.022 54.840 -0.163 0.000 0.896 112 L CB -0.626 41.309 42.059 -0.206 0.000 1.065 112 L HN 0.617 nan 8.230 nan 0.000 0.447 113 G N 0.503 109.274 108.800 -0.049 0.000 2.147 113 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.244 113 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.244 113 G C -0.054 174.838 174.900 -0.013 0.000 1.005 113 G CA 0.092 45.178 45.100 -0.023 0.000 0.713 113 G HN 0.264 nan 8.290 nan 0.000 0.515 114 L N -1.294 119.927 121.223 -0.003 0.000 2.298 114 L HA 0.781 5.120 4.340 -0.002 0.000 0.268 114 L C 0.500 177.382 176.870 0.019 0.000 1.010 114 L CA -1.224 53.610 54.840 -0.011 0.000 0.812 114 L CB 1.545 43.600 42.059 -0.006 0.000 1.331 114 L HN -0.010 nan 8.230 nan 0.000 0.450 115 K N 0.927 121.294 120.400 -0.054 0.000 2.316 115 K HA 0.571 4.890 4.320 -0.002 0.000 0.251 115 K C -1.528 175.104 176.600 0.053 0.000 0.934 115 K CA -0.840 55.441 56.287 -0.009 0.000 0.802 115 K CB 2.566 34.902 32.500 -0.274 0.000 1.171 115 K HN 0.185 nan 8.250 nan 0.000 0.426 116 L N 1.561 122.819 121.223 0.057 0.000 2.282 116 L HA 0.485 4.824 4.340 -0.002 0.000 0.288 116 L C -0.178 176.750 176.870 0.096 0.000 1.033 116 L CA 0.214 55.067 54.840 0.022 0.000 0.807 116 L CB 1.309 43.292 42.059 -0.127 0.000 1.209 116 L HN 0.737 nan 8.230 nan 0.000 0.423 117 G N 4.963 113.820 108.800 0.095 0.000 2.434 117 G HA2 0.642 4.600 3.960 -0.002 0.000 0.330 117 G HA3 0.642 4.600 3.960 -0.002 0.000 0.330 117 G C -1.157 173.664 174.900 -0.131 0.000 1.155 117 G CA -0.407 44.717 45.100 0.041 0.000 0.917 117 G HN 0.719 nan 8.290 nan 0.000 0.493 118 I N -0.847 119.594 120.570 -0.214 0.000 3.343 118 I HA 0.704 4.872 4.170 -0.002 0.000 0.315 118 I C -1.827 174.177 176.117 -0.189 0.000 1.153 118 I CA -1.469 59.591 61.300 -0.401 0.000 0.952 118 I CB 2.672 40.234 38.000 -0.730 0.000 1.287 118 I HN 0.543 nan 8.210 nan 0.000 0.472 119 Y N 2.663 122.825 120.300 -0.229 0.000 2.477 119 Y HA 0.814 5.363 4.550 -0.002 0.000 0.347 119 Y C -1.034 175.067 175.900 0.335 0.000 0.981 119 Y CA -0.370 57.786 58.100 0.093 0.000 1.033 119 Y CB 1.745 40.320 38.460 0.191 0.000 1.245 119 Y HN 0.651 nan 8.280 nan 0.000 0.455 120 A N 4.040 126.656 122.820 -0.339 0.000 2.593 120 A HA 0.547 4.866 4.320 -0.002 0.000 0.290 120 A C -2.093 175.185 177.584 -0.509 0.000 1.126 120 A CA -0.710 51.236 52.037 -0.153 0.000 0.695 120 A CB 1.858 20.975 19.000 0.195 0.000 1.290 120 A HN 0.696 nan 8.150 nan 0.000 0.414 121 D N 0.824 121.096 120.400 -0.214 0.000 2.629 121 D HA 0.428 5.067 4.640 -0.002 0.000 0.250 121 D C -1.149 175.066 176.300 -0.142 0.000 1.126 121 D CA -0.449 53.446 54.000 -0.175 0.000 0.852 121 D CB 1.628 42.429 40.800 0.002 0.000 1.335 121 D HN 0.422 nan 8.370 nan 0.000 0.518 122 M N 3.988 123.459 119.600 -0.215 0.000 2.618 122 M HA 0.409 4.887 4.480 -0.002 0.000 0.322 122 M C -0.104 176.104 176.300 -0.154 0.000 1.471 122 M CA 0.258 55.402 55.300 -0.259 0.000 1.450 122 M CB -0.562 31.735 32.600 -0.505 0.000 1.444 122 M HN 0.557 nan 8.290 nan 0.000 0.471 123 G N 2.924 111.659 108.800 -0.109 0.000 2.343 123 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.289 123 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.289 123 G C -0.166 174.679 174.900 -0.091 0.000 1.295 123 G CA -0.743 44.329 45.100 -0.047 0.000 0.869 123 G HN 0.385 nan 8.290 nan 0.000 0.522 124 N N -0.831 117.815 118.700 -0.090 0.000 2.244 124 N HA 0.125 4.863 4.740 -0.002 0.000 0.183 124 N C 0.077 175.064 175.510 -0.871 0.000 1.016 124 N CA 1.293 54.076 53.050 -0.445 0.000 0.866 124 N CB -0.173 38.077 38.487 -0.395 0.000 0.980 124 N HN 0.345 nan 8.380 nan 0.000 0.430 125 F N -0.930 118.961 119.950 -0.097 0.000 2.645 125 F HA 0.229 4.755 4.527 -0.002 0.000 0.310 125 F C 0.620 176.499 175.800 0.131 0.000 1.102 125 F CA -1.352 56.562 58.000 -0.144 0.000 0.952 125 F CB 0.930 39.583 39.000 -0.578 0.000 1.326 125 F HN -0.292 nan 8.300 nan 0.000 0.456 126 T N -2.622 112.162 114.554 0.383 0.000 2.748 126 T HA 0.049 4.398 4.350 -0.002 0.000 0.304 126 T C 1.060 176.086 174.700 0.544 0.000 1.041 126 T CA -0.498 61.865 62.100 0.438 0.000 1.033 126 T CB 0.644 69.807 68.868 0.492 0.000 0.995 126 T HN 0.756 nan 8.240 nan 0.000 0.536 127 c N 0.736 119.612 118.600 0.460 0.000 2.411 127 c HA -0.023 4.546 4.570 -0.002 0.000 0.279 127 c C 2.599 176.951 174.090 0.435 0.000 1.288 127 c CA 0.177 56.759 56.329 0.421 0.000 1.764 127 c CB -1.276 41.377 42.510 0.239 0.000 1.974 127 c HN 0.751 nan 8.230 nan 0.000 0.498 128 M N 0.063 119.902 119.600 0.398 0.000 2.561 128 M HA 0.171 4.650 4.480 -0.002 0.000 0.238 128 M C 1.704 178.204 176.300 0.334 0.000 1.131 128 M CA 0.816 56.362 55.300 0.410 0.000 1.046 128 M CB -1.347 31.551 32.600 0.497 0.000 1.532 128 M HN 0.571 nan 8.290 nan 0.000 0.497 129 G N -0.021 108.936 108.800 0.262 0.000 2.141 129 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.231 129 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.231 129 G C -0.183 174.685 174.900 -0.053 0.000 0.984 129 G CA -0.366 44.681 45.100 -0.087 0.000 0.660 129 G HN 0.443 nan 8.290 nan 0.000 0.525 130 Y N 0.350 120.719 120.300 0.114 0.000 2.300 130 Y HA 0.460 5.008 4.550 -0.003 0.000 0.328 130 Y C -1.619 174.363 175.900 0.138 0.000 1.270 130 Y CA -2.043 56.113 58.100 0.094 0.000 1.352 130 Y CB 0.673 39.156 38.460 0.038 0.000 1.286 130 Y HN -0.056 nan 8.280 nan 0.000 0.536 131 P HA -0.054 nan 4.420 nan 0.000 0.256 131 P C -0.106 177.208 177.300 0.024 0.000 1.173 131 P CA 0.403 63.542 63.100 0.065 0.000 0.768 131 P CB 0.121 31.823 31.700 0.003 0.000 0.758 132 G N 2.696 111.451 108.800 -0.076 0.000 2.504 132 G HA2 0.337 4.296 3.960 -0.002 0.000 0.288 132 G HA3 0.337 4.296 3.960 -0.002 0.000 0.288 132 G C -0.488 174.346 174.900 -0.110 0.000 1.182 132 G CA -0.336 44.720 45.100 -0.073 0.000 0.894 132 G HN 0.279 nan 8.290 nan 0.000 0.521 133 T N 1.470 115.972 114.554 -0.087 0.000 2.794 133 T HA 0.416 4.765 4.350 -0.002 0.000 0.304 133 T C 0.897 175.512 174.700 -0.141 0.000 0.973 133 T CA -0.275 61.760 62.100 -0.109 0.000 0.972 133 T CB 0.122 68.939 68.868 -0.084 0.000 0.952 133 T HN 0.760 nan 8.240 nan 0.000 0.509 134 T N 1.298 115.761 114.554 -0.151 0.000 2.847 134 T HA 0.424 4.772 4.350 -0.002 0.000 0.279 134 T C 1.789 176.405 174.700 -0.139 0.000 0.984 134 T CA -1.005 61.006 62.100 -0.148 0.000 0.988 134 T CB 0.700 69.477 68.868 -0.153 0.000 1.040 134 T HN 0.319 nan 8.240 nan 0.000 0.528 135 L N 0.757 121.903 121.223 -0.128 0.000 2.051 135 L HA -0.167 4.172 4.340 -0.002 0.000 0.214 135 L C 2.357 179.159 176.870 -0.113 0.000 1.076 135 L CA 2.214 56.982 54.840 -0.121 0.000 0.758 135 L CB -0.899 41.098 42.059 -0.103 0.000 0.890 135 L HN 0.875 nan 8.230 nan 0.000 0.433 136 D N -1.722 118.615 120.400 -0.106 0.000 2.378 136 D HA -0.124 4.514 4.640 -0.002 0.000 0.227 136 D C 1.600 177.834 176.300 -0.110 0.000 1.012 136 D CA 0.570 54.511 54.000 -0.099 0.000 0.905 136 D CB 0.033 40.780 40.800 -0.088 0.000 0.895 136 D HN 0.127 nan 8.370 nan 0.000 0.532 137 K N -0.126 120.199 120.400 -0.126 0.000 2.412 137 K HA 0.171 4.490 4.320 -0.002 0.000 0.202 137 K C 1.746 178.250 176.600 -0.161 0.000 1.102 137 K CA 0.004 56.206 56.287 -0.140 0.000 1.027 137 K CB 0.550 32.966 32.500 -0.140 0.000 0.931 137 K HN 0.110 nan 8.250 nan 0.000 0.557 138 V N 1.344 121.167 119.914 -0.152 0.000 2.252 138 V HA -0.270 3.849 4.120 -0.002 0.000 0.249 138 V C 2.353 178.343 176.094 -0.173 0.000 1.056 138 V CA 1.910 64.115 62.300 -0.160 0.000 1.022 138 V CB -0.528 31.204 31.823 -0.151 0.000 0.641 138 V HN -0.054 nan 8.190 nan 0.000 0.445 139 V N -0.579 119.242 119.914 -0.154 0.000 2.295 139 V HA -0.349 3.770 4.120 -0.002 0.000 0.246 139 V C 2.402 178.384 176.094 -0.186 0.000 1.049 139 V CA 2.476 64.686 62.300 -0.151 0.000 1.024 139 V CB -0.677 31.075 31.823 -0.119 0.000 0.648 139 V HN 0.629 nan 8.190 nan 0.000 0.447 140 Q N -0.344 119.340 119.800 -0.194 0.000 2.050 140 Q HA -0.251 4.088 4.340 -0.002 0.000 0.202 140 Q C 1.981 177.772 176.000 -0.349 0.000 0.980 140 Q CA 2.073 57.740 55.803 -0.227 0.000 0.840 140 Q CB -0.113 28.512 28.738 -0.189 0.000 0.898 140 Q HN 0.631 nan 8.270 nan 0.000 0.424 141 D N 0.165 120.325 120.400 -0.400 0.000 2.117 141 D HA -0.128 4.510 4.640 -0.002 0.000 0.197 141 D C 1.714 177.464 176.300 -0.916 0.000 0.987 141 D CA 1.282 54.862 54.000 -0.699 0.000 0.829 141 D CB -0.319 40.169 40.800 -0.521 0.000 0.961 141 D HN 0.398 nan 8.370 nan 0.000 0.460 142 A N 0.704 123.252 122.820 -0.454 0.000 1.883 142 A HA -0.277 4.041 4.320 -0.002 0.000 0.217 142 A C 2.201 179.635 177.584 -0.251 0.000 1.186 142 A CA 2.065 53.954 52.037 -0.247 0.000 0.624 142 A CB -0.788 18.112 19.000 -0.167 0.000 0.822 142 A HN 0.167 nan 8.150 nan 0.000 0.444 143 Q N -0.617 119.019 119.800 -0.273 0.000 2.061 143 Q HA -0.134 4.205 4.340 -0.002 0.000 0.204 143 Q C 2.119 177.929 176.000 -0.317 0.000 0.984 143 Q CA 2.563 58.229 55.803 -0.229 0.000 0.846 143 Q CB -0.704 27.915 28.738 -0.198 0.000 0.902 143 Q HN 0.643 nan 8.270 nan 0.000 0.421 144 T N 0.266 114.507 114.554 -0.522 0.000 2.665 144 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 144 T C 1.270 175.442 174.700 -0.881 0.000 1.035 144 T CA 1.551 63.158 62.100 -0.822 0.000 1.151 144 T CB -0.424 67.821 68.868 -1.039 0.000 0.862 144 T HN 0.210 nan 8.240 nan 0.000 0.438 145 F N 1.765 121.416 119.950 -0.497 0.000 2.134 145 F HA 0.119 4.645 4.527 -0.003 0.000 0.299 145 F C 2.717 178.466 175.800 -0.084 0.000 1.097 145 F CA 0.098 57.951 58.000 -0.245 0.000 1.264 145 F CB -1.472 37.463 39.000 -0.109 0.000 1.001 145 F HN 0.156 nan 8.300 nan 0.000 0.479 146 A N -0.095 122.768 122.820 0.072 0.000 1.902 146 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 146 A C 2.160 179.788 177.584 0.073 0.000 1.181 146 A CA 1.755 53.832 52.037 0.067 0.000 0.623 146 A CB -0.833 18.175 19.000 0.013 0.000 0.818 146 A HN 0.420 nan 8.150 nan 0.000 0.443 147 E N -1.265 118.936 120.200 0.002 0.000 2.110 147 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 147 E C 1.564 178.310 176.600 0.244 0.000 0.988 147 E CA 1.107 57.543 56.400 0.060 0.000 0.804 147 E CB -0.171 29.515 29.700 -0.024 0.000 0.745 147 E HN 0.851 nan 8.360 nan 0.000 0.458 148 W N 0.661 122.022 121.300 0.101 0.000 2.699 148 W HA 0.052 4.711 4.660 -0.001 0.000 0.249 148 W C 0.306 176.889 176.519 0.107 0.000 1.280 148 W CA 0.445 57.852 57.345 0.103 0.000 1.345 148 W CB -0.116 29.412 29.460 0.113 0.000 1.128 148 W HN 0.009 nan 8.180 nan 0.000 0.642 149 K N -0.903 119.690 120.400 0.322 0.000 3.218 149 K HA -0.160 4.159 4.320 -0.002 0.000 0.276 149 K C -0.128 176.658 176.600 0.311 0.000 1.173 149 K CA 0.073 56.527 56.287 0.279 0.000 0.812 149 K CB -2.055 30.621 32.500 0.293 0.000 1.275 149 K HN -0.177 nan 8.250 nan 0.000 0.504 150 V N 1.194 121.260 119.914 0.253 0.000 2.811 150 V HA -0.020 4.098 4.120 -0.002 0.000 0.302 150 V C 1.398 177.602 176.094 0.184 0.000 1.063 150 V CA 0.477 62.882 62.300 0.176 0.000 1.088 150 V CB 1.138 33.028 31.823 0.112 0.000 0.982 150 V HN 0.276 nan 8.190 nan 0.000 0.485 151 D N 2.219 122.736 120.400 0.196 0.000 2.479 151 D HA 0.242 4.881 4.640 -0.002 0.000 0.216 151 D C 0.142 176.606 176.300 0.274 0.000 1.110 151 D CA 0.370 54.522 54.000 0.253 0.000 0.841 151 D CB 1.299 42.284 40.800 0.310 0.000 1.040 151 D HN 0.489 nan 8.370 nan 0.000 0.505 152 M N 1.196 120.905 119.600 0.183 0.000 2.465 152 M HA 0.374 4.853 4.480 -0.002 0.000 0.284 152 M C -2.445 173.874 176.300 0.031 0.000 1.212 152 M CA -0.837 54.531 55.300 0.112 0.000 0.910 152 M CB 2.941 35.568 32.600 0.045 0.000 1.725 152 M HN -0.137 nan 8.290 nan 0.000 0.477 153 L N 3.585 124.854 121.223 0.077 0.000 2.410 153 L HA 0.645 4.984 4.340 -0.002 0.000 0.270 153 L C -1.643 175.321 176.870 0.158 0.000 0.983 153 L CA -0.169 54.698 54.840 0.045 0.000 0.822 153 L CB 1.935 44.024 42.059 0.049 0.000 1.285 153 L HN 0.769 nan 8.230 nan 0.000 0.409 154 K N 4.753 125.205 120.400 0.086 0.000 2.265 154 K HA 0.537 4.856 4.320 -0.002 0.000 0.267 154 K C -1.621 174.974 176.600 -0.007 0.000 0.994 154 K CA -0.687 55.658 56.287 0.097 0.000 0.860 154 K CB 1.258 33.852 32.500 0.155 0.000 1.099 154 K HN 0.668 nan 8.250 nan 0.000 0.448 155 L N 5.003 126.258 121.223 0.053 0.000 2.283 155 L HA 0.299 4.638 4.340 -0.002 0.000 0.281 155 L C -0.472 176.395 176.870 -0.005 0.000 1.033 155 L CA -0.217 54.602 54.840 -0.035 0.000 0.848 155 L CB 0.764 42.862 42.059 0.065 0.000 1.226 155 L HN 0.717 nan 8.230 nan 0.000 0.429 156 D N 2.662 122.948 120.400 -0.190 0.000 2.371 156 D HA 0.378 5.017 4.640 -0.002 0.000 0.242 156 D C 0.583 176.843 176.300 -0.066 0.000 1.218 156 D CA 0.398 54.390 54.000 -0.014 0.000 0.945 156 D CB 1.782 42.612 40.800 0.050 0.000 1.137 156 D HN 0.652 nan 8.370 nan 0.000 0.464 157 G N -0.020 108.608 108.800 -0.287 0.000 4.238 157 G HA2 0.188 4.147 3.960 -0.002 0.000 0.292 157 G HA3 0.188 4.147 3.960 -0.002 0.000 0.292 157 G C 0.239 174.648 174.900 -0.818 0.000 1.036 157 G CA -0.158 44.591 45.100 -0.585 0.000 0.812 157 G HN 0.478 nan 8.290 nan 0.000 0.489 158 c N -0.285 118.078 118.600 -0.394 0.000 2.649 158 c HA 0.420 4.989 4.570 -0.002 0.000 0.377 158 c C 1.049 175.165 174.090 0.044 0.000 1.321 158 c CA 0.339 56.572 56.329 -0.160 0.000 2.368 158 c CB -0.870 41.676 42.510 0.060 0.000 2.597 158 c HN 0.691 nan 8.230 nan 0.000 0.678 159 F N 1.051 121.030 119.950 0.048 0.000 3.090 159 F HA -0.195 4.330 4.527 -0.002 0.000 0.282 159 F C 0.891 176.699 175.800 0.013 0.000 0.923 159 F CA 0.856 58.905 58.000 0.082 0.000 0.977 159 F CB -1.925 37.191 39.000 0.193 0.000 0.954 159 F HN 0.710 nan 8.300 nan 0.000 0.695 160 S N -2.074 113.669 115.700 0.072 0.000 2.627 160 S HA 0.858 5.326 4.470 -0.002 0.000 0.283 160 S C -0.118 174.498 174.600 0.026 0.000 1.127 160 S CA -0.330 57.886 58.200 0.026 0.000 0.863 160 S CB 2.443 65.623 63.200 -0.034 0.000 1.121 160 S HN 0.353 nan 8.310 nan 0.000 0.479 161 T N -1.644 112.924 114.554 0.022 0.000 2.918 161 T HA 0.551 4.899 4.350 -0.002 0.000 0.283 161 T C -2.199 172.527 174.700 0.043 0.000 1.001 161 T CA -1.904 60.217 62.100 0.035 0.000 1.041 161 T CB 0.623 69.508 68.868 0.028 0.000 1.028 161 T HN 0.313 nan 8.240 nan 0.000 0.511 162 P HA -0.107 nan 4.420 nan 0.000 0.219 162 P C 1.439 178.793 177.300 0.091 0.000 1.146 162 P CA 0.922 64.093 63.100 0.118 0.000 0.808 162 P CB 0.109 31.878 31.700 0.115 0.000 0.779 163 E N 0.259 120.486 120.200 0.046 0.000 2.047 163 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 163 E C 1.910 178.493 176.600 -0.028 0.000 0.987 163 E CA 1.181 57.593 56.400 0.019 0.000 0.799 163 E CB -0.860 28.847 29.700 0.011 0.000 0.752 163 E HN 0.452 nan 8.360 nan 0.000 0.449 164 E N 0.837 121.012 120.200 -0.041 0.000 2.110 164 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 164 E C 2.264 178.774 176.600 -0.150 0.000 0.988 164 E CA 0.779 57.130 56.400 -0.083 0.000 0.804 164 E CB -0.095 29.564 29.700 -0.068 0.000 0.745 164 E HN 0.175 nan 8.360 nan 0.000 0.458 165 R N 0.367 120.768 120.500 -0.164 0.000 2.075 165 R HA -0.049 4.290 4.340 -0.002 0.000 0.232 165 R C 2.417 178.289 176.300 -0.712 0.000 1.126 165 R CA 1.010 56.902 56.100 -0.348 0.000 0.963 165 R CB -0.301 29.806 30.300 -0.322 0.000 0.858 165 R HN 0.090 nan 8.270 nan 0.000 0.435 166 A N 1.278 123.858 122.820 -0.400 0.000 1.978 166 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 166 A C 1.999 179.446 177.584 -0.229 0.000 1.170 166 A CA 1.368 53.258 52.037 -0.245 0.000 0.636 166 A CB -0.280 18.789 19.000 0.115 0.000 0.810 166 A HN 0.366 nan 8.150 nan 0.000 0.448 167 Q N -1.237 118.454 119.800 -0.181 0.000 2.089 167 Q HA 0.027 4.365 4.340 -0.002 0.000 0.195 167 Q C 2.304 178.207 176.000 -0.162 0.000 0.963 167 Q CA 0.887 56.613 55.803 -0.128 0.000 0.834 167 Q CB -0.336 28.345 28.738 -0.094 0.000 0.906 167 Q HN 0.622 nan 8.270 nan 0.000 0.452 168 G N -0.099 108.570 108.800 -0.218 0.000 2.394 168 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.215 168 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.215 168 G C 0.965 175.723 174.900 -0.237 0.000 1.165 168 G CA 0.467 45.426 45.100 -0.235 0.000 0.784 168 G HN 0.230 nan 8.290 nan 0.000 0.535 169 Y N 1.634 121.743 120.300 -0.319 0.000 2.145 169 Y HA -0.029 4.519 4.550 -0.002 0.000 0.286 169 Y C 0.458 176.387 175.900 0.049 0.000 1.145 169 Y CA 1.723 59.751 58.100 -0.120 0.000 1.148 169 Y CB -0.956 37.332 38.460 -0.288 0.000 0.981 169 Y HN 0.262 nan 8.280 nan 0.000 0.507 170 P HA -0.177 nan 4.420 nan 0.000 0.217 170 P C 1.244 178.563 177.300 0.032 0.000 1.150 170 P CA 1.815 64.978 63.100 0.104 0.000 0.832 170 P CB -0.019 31.718 31.700 0.061 0.000 0.787 171 K N -0.853 119.528 120.400 -0.031 0.000 2.057 171 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 171 K C 2.033 178.574 176.600 -0.099 0.000 1.049 171 K CA 1.529 57.775 56.287 -0.069 0.000 0.931 171 K CB -0.418 32.024 32.500 -0.096 0.000 0.714 171 K HN -0.059 nan 8.250 nan 0.000 0.440 172 M N 0.544 120.074 119.600 -0.118 0.000 2.156 172 M HA 0.025 4.503 4.480 -0.002 0.000 0.264 172 M C 1.864 177.945 176.300 -0.365 0.000 1.067 172 M CA 1.684 56.846 55.300 -0.229 0.000 1.131 172 M CB -0.354 32.109 32.600 -0.228 0.000 1.368 172 M HN 0.173 nan 8.290 nan 0.000 0.416 173 A N -0.042 122.636 122.820 -0.237 0.000 1.917 173 A HA -0.047 4.272 4.320 -0.002 0.000 0.219 173 A C 2.370 179.893 177.584 -0.101 0.000 1.182 173 A CA 2.296 54.236 52.037 -0.163 0.000 0.633 173 A CB -1.459 17.665 19.000 0.206 0.000 0.819 173 A HN 0.656 nan 8.150 nan 0.000 0.448 174 A N -0.423 122.360 122.820 -0.063 0.000 1.897 174 A HA 0.248 4.566 4.320 -0.002 0.000 0.215 174 A C 2.511 180.047 177.584 -0.080 0.000 1.181 174 A CA 1.887 53.894 52.037 -0.051 0.000 0.620 174 A CB -0.989 17.991 19.000 -0.035 0.000 0.821 174 A HN 1.036 nan 8.150 nan 0.000 0.443 175 A N -0.049 122.702 122.820 -0.115 0.000 1.877 175 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 175 A C 2.168 179.679 177.584 -0.122 0.000 1.186 175 A CA 1.523 53.487 52.037 -0.121 0.000 0.620 175 A CB -0.690 18.224 19.000 -0.144 0.000 0.822 175 A HN 0.461 nan 8.150 nan 0.000 0.443 176 L N -0.106 121.020 121.223 -0.163 0.000 2.042 176 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 176 L C 2.639 179.465 176.870 -0.074 0.000 1.076 176 L CA 1.588 56.348 54.840 -0.133 0.000 0.749 176 L CB -0.691 41.234 42.059 -0.223 0.000 0.893 176 L HN 0.565 nan 8.230 nan 0.000 0.432 177 N N 0.532 119.191 118.700 -0.068 0.000 2.069 177 N HA -0.218 4.520 4.740 -0.002 0.000 0.191 177 N C 1.765 177.260 175.510 -0.026 0.000 1.031 177 N CA 1.720 54.753 53.050 -0.028 0.000 0.852 177 N CB 0.072 38.550 38.487 -0.017 0.000 1.018 177 N HN 0.341 nan 8.380 nan 0.000 0.423 178 A N 0.103 122.899 122.820 -0.040 0.000 2.121 178 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 178 A C 2.135 179.699 177.584 -0.035 0.000 1.154 178 A CA 1.849 53.865 52.037 -0.036 0.000 0.679 178 A CB -0.827 18.146 19.000 -0.046 0.000 0.795 178 A HN 0.635 nan 8.150 nan 0.000 0.458 179 T N -4.373 110.158 114.554 -0.038 0.000 3.035 179 T HA 0.305 4.653 4.350 -0.002 0.000 0.268 179 T C 1.677 176.370 174.700 -0.013 0.000 1.109 179 T CA 1.230 63.311 62.100 -0.031 0.000 1.119 179 T CB -0.258 68.590 68.868 -0.034 0.000 0.900 179 T HN 1.602 nan 8.240 nan 0.000 0.503 180 G N 1.530 110.327 108.800 -0.006 0.000 2.267 180 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.257 180 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.257 180 G C 0.236 175.145 174.900 0.015 0.000 0.998 180 G CA 0.226 45.329 45.100 0.005 0.000 0.620 180 G HN 0.835 nan 8.290 nan 0.000 0.529 181 R N 1.531 122.043 120.500 0.019 0.000 2.265 181 R HA 0.484 4.823 4.340 -0.002 0.000 0.314 181 R C -2.470 173.858 176.300 0.047 0.000 1.053 181 R CA -1.753 54.368 56.100 0.035 0.000 0.931 181 R CB 0.745 31.073 30.300 0.046 0.000 1.024 181 R HN 0.050 nan 8.270 nan 0.000 0.457 182 P HA 0.113 nan 4.420 nan 0.000 0.270 182 P C -0.921 176.442 177.300 0.105 0.000 1.242 182 P CA 0.332 63.479 63.100 0.078 0.000 0.768 182 P CB 0.374 32.122 31.700 0.080 0.000 0.820 183 I N 2.345 122.980 120.570 0.107 0.000 2.468 183 I HA 0.414 4.583 4.170 -0.002 0.000 0.285 183 I C 0.263 176.476 176.117 0.159 0.000 1.039 183 I CA -1.153 60.224 61.300 0.129 0.000 1.074 183 I CB 1.979 40.035 38.000 0.093 0.000 1.228 183 I HN 0.253 nan 8.210 nan 0.000 0.436 184 A N 6.134 129.063 122.820 0.182 0.000 2.511 184 A HA 0.313 4.631 4.320 -0.002 0.000 0.242 184 A C -0.871 176.869 177.584 0.260 0.000 1.069 184 A CA 0.471 52.617 52.037 0.180 0.000 0.763 184 A CB 0.031 19.067 19.000 0.060 0.000 1.001 184 A HN 0.518 nan 8.150 nan 0.000 0.498 185 F N 3.102 123.110 119.950 0.097 0.000 2.403 185 F HA 0.501 5.026 4.527 -0.003 0.000 0.355 185 F C 0.260 176.158 175.800 0.163 0.000 1.119 185 F CA -0.966 57.108 58.000 0.123 0.000 1.007 185 F CB 1.502 40.589 39.000 0.145 0.000 1.194 185 F HN 0.425 nan 8.300 nan 0.000 0.443 186 S N 5.882 121.594 115.700 0.021 0.000 2.429 186 S HA 0.600 5.069 4.470 -0.002 0.000 0.302 186 S C -0.964 173.542 174.600 -0.157 0.000 1.115 186 S CA -0.308 57.865 58.200 -0.046 0.000 1.095 186 S CB -0.068 63.160 63.200 0.046 0.000 0.987 186 S HN 0.674 nan 8.310 nan 0.000 0.474 187 c N 4.412 122.968 118.600 -0.073 0.000 2.301 187 c HA 0.425 4.994 4.570 -0.002 0.000 0.323 187 c C 1.553 175.743 174.090 0.167 0.000 1.265 187 c CA -0.737 55.610 56.329 0.030 0.000 1.503 187 c CB 0.470 42.945 42.510 -0.058 0.000 2.195 187 c HN 0.952 nan 8.230 nan 0.000 0.477 188 S N 1.120 116.972 115.700 0.252 0.000 2.562 188 S HA -0.080 4.389 4.470 -0.002 0.000 0.221 188 S C 1.602 176.360 174.600 0.263 0.000 0.975 188 S CA 0.013 58.386 58.200 0.288 0.000 0.918 188 S CB -0.147 63.286 63.200 0.389 0.000 0.772 188 S HN 0.937 nan 8.310 nan 0.000 0.531 189 W N 4.284 125.347 121.300 -0.395 0.000 2.290 189 W HA -0.171 4.488 4.660 -0.002 0.000 0.323 189 W C -1.497 174.901 176.519 -0.201 0.000 1.260 189 W CA 1.515 58.506 57.345 -0.590 0.000 1.266 189 W CB -1.782 26.893 29.460 -1.308 0.000 1.149 189 W HN 0.247 nan 8.180 nan 0.000 0.482 190 P HA -0.099 nan 4.420 nan 0.000 0.219 190 P C 1.477 178.730 177.300 -0.079 0.000 1.150 190 P CA 2.827 65.760 63.100 -0.280 0.000 0.814 190 P CB -0.471 31.066 31.700 -0.272 0.000 0.787 191 A N -0.660 122.170 122.820 0.017 0.000 1.978 191 A HA -0.182 4.136 4.320 -0.002 0.000 0.220 191 A C 1.832 179.296 177.584 -0.199 0.000 1.170 191 A CA 1.260 53.233 52.037 -0.106 0.000 0.636 191 A CB -1.814 17.108 19.000 -0.130 0.000 0.810 191 A HN 0.183 nan 8.150 nan 0.000 0.448 192 Y N -0.460 119.838 120.300 -0.003 0.000 2.490 192 Y HA 0.104 4.653 4.550 -0.003 0.000 0.281 192 Y C 1.451 177.362 175.900 0.018 0.000 1.174 192 Y CA 0.593 58.708 58.100 0.024 0.000 1.295 192 Y CB 0.529 39.042 38.460 0.089 0.000 1.062 192 Y HN 0.274 nan 8.280 nan 0.000 0.522 193 E N -1.189 119.049 120.200 0.062 0.000 2.601 193 E HA 0.237 4.586 4.350 -0.002 0.000 0.219 193 E C 1.539 178.114 176.600 -0.041 0.000 0.964 193 E CA 0.575 56.973 56.400 -0.003 0.000 1.050 193 E CB 0.989 30.621 29.700 -0.114 0.000 1.068 193 E HN 0.385 nan 8.360 nan 0.000 0.496 194 G N 0.682 109.459 108.800 -0.038 0.000 2.194 194 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.236 194 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.236 194 G C 1.050 175.996 174.900 0.076 0.000 0.987 194 G CA 0.322 45.425 45.100 0.005 0.000 0.635 194 G HN 0.667 nan 8.290 nan 0.000 0.520 195 G N -1.075 107.736 108.800 0.019 0.000 2.189 195 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.267 195 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.267 195 G C 0.306 175.341 174.900 0.226 0.000 0.975 195 G CA 1.095 46.297 45.100 0.169 0.000 0.644 195 G HN 1.471 nan 8.290 nan 0.000 0.537 196 L N 1.067 122.311 121.223 0.036 0.000 2.341 196 L HA 0.545 4.884 4.340 -0.002 0.000 0.267 196 L C -1.990 174.809 176.870 -0.119 0.000 1.009 196 L CA -2.637 52.178 54.840 -0.042 0.000 0.819 196 L CB 2.398 44.391 42.059 -0.110 0.000 1.323 196 L HN -0.148 nan 8.230 nan 0.000 0.425 197 P HA 0.154 nan 4.420 nan 0.000 0.272 197 P C -2.296 174.951 177.300 -0.087 0.000 1.223 197 P CA -1.013 62.017 63.100 -0.117 0.000 0.784 197 P CB 0.129 31.784 31.700 -0.075 0.000 0.923 198 P HA 0.191 nan 4.420 nan 0.000 0.240 198 P C 1.435 178.654 177.300 -0.135 0.000 1.190 198 P CA 0.597 63.638 63.100 -0.100 0.000 0.781 198 P CB 0.233 31.893 31.700 -0.068 0.000 0.931 199 R N -0.211 120.208 120.500 -0.135 0.000 2.083 199 R HA -0.002 4.337 4.340 -0.002 0.000 0.237 199 R C 0.478 176.602 176.300 -0.294 0.000 1.137 199 R CA 0.825 56.831 56.100 -0.158 0.000 0.951 199 R CB -0.816 29.415 30.300 -0.115 0.000 0.851 199 R HN 0.063 nan 8.270 nan 0.000 0.434 200 V N 1.676 121.360 119.914 -0.385 0.000 2.498 200 V HA 0.081 4.200 4.120 -0.002 0.000 0.279 200 V C -0.007 175.712 176.094 -0.626 0.000 1.048 200 V CA -0.182 61.721 62.300 -0.660 0.000 0.967 200 V CB 1.379 32.727 31.823 -0.792 0.000 0.988 200 V HN 0.228 nan 8.190 nan 0.000 0.473 201 Q N 2.923 122.302 119.800 -0.703 0.000 2.425 201 Q HA 0.303 4.641 4.340 -0.002 0.000 0.254 201 Q C -0.386 175.267 176.000 -0.578 0.000 1.032 201 Q CA -0.467 55.039 55.803 -0.494 0.000 0.798 201 Q CB 0.842 29.374 28.738 -0.344 0.000 1.210 201 Q HN 0.793 nan 8.270 nan 0.000 0.491 202 Y N 0.509 120.578 120.300 -0.384 0.000 2.314 202 Y HA -0.214 4.335 4.550 -0.002 0.000 0.293 202 Y C 2.524 178.169 175.900 -0.424 0.000 1.129 202 Y CA 1.585 59.399 58.100 -0.478 0.000 1.201 202 Y CB 0.224 38.469 38.460 -0.358 0.000 0.999 202 Y HN 0.645 nan 8.280 nan 0.000 0.541 203 S N -0.270 115.342 115.700 -0.146 0.000 2.382 203 S HA -0.209 4.260 4.470 -0.002 0.000 0.228 203 S C 2.001 176.499 174.600 -0.170 0.000 1.027 203 S CA 1.324 59.436 58.200 -0.146 0.000 0.991 203 S CB -0.948 62.190 63.200 -0.103 0.000 0.823 203 S HN 0.378 nan 8.310 nan 0.000 0.469 204 L N 1.366 122.477 121.223 -0.186 0.000 2.056 204 L HA 0.200 4.539 4.340 -0.002 0.000 0.207 204 L C 2.272 179.052 176.870 -0.150 0.000 1.078 204 L CA 1.397 56.157 54.840 -0.132 0.000 0.749 204 L CB -0.647 41.351 42.059 -0.102 0.000 0.901 204 L HN 0.324 nan 8.230 nan 0.000 0.433 205 L N -0.623 120.399 121.223 -0.335 0.000 2.083 205 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 205 L C 2.666 179.350 176.870 -0.310 0.000 1.083 205 L CA 1.125 55.714 54.840 -0.419 0.000 0.752 205 L CB -0.900 40.603 42.059 -0.926 0.000 0.899 205 L HN 0.383 nan 8.230 nan 0.000 0.433 206 A N -0.245 122.360 122.820 -0.360 0.000 1.933 206 A HA -0.240 4.078 4.320 -0.002 0.000 0.218 206 A C 1.875 179.433 177.584 -0.044 0.000 1.175 206 A CA 2.085 54.050 52.037 -0.120 0.000 0.628 206 A CB -0.465 18.349 19.000 -0.309 0.000 0.814 206 A HN 0.336 nan 8.150 nan 0.000 0.444 207 D N -0.443 119.921 120.400 -0.059 0.000 2.183 207 D HA -0.055 4.584 4.640 -0.002 0.000 0.203 207 D C 1.769 178.125 176.300 0.094 0.000 0.969 207 D CA 1.502 55.504 54.000 0.003 0.000 0.842 207 D CB -0.119 40.675 40.800 -0.011 0.000 0.957 207 D HN 0.733 nan 8.370 nan 0.000 0.484 208 I N -3.107 117.547 120.570 0.139 0.000 4.035 208 I HA 0.240 4.408 4.170 -0.002 0.000 0.321 208 I C -0.030 176.319 176.117 0.386 0.000 1.289 208 I CA -0.103 61.347 61.300 0.251 0.000 1.236 208 I CB 0.419 38.586 38.000 0.278 0.000 1.076 208 I HN -0.203 nan 8.210 nan 0.000 0.418 209 c N 0.990 119.785 118.600 0.325 0.000 2.634 209 c HA 0.370 4.938 4.570 -0.002 0.000 0.313 209 c C 1.190 175.512 174.090 0.386 0.000 1.198 209 c CA -0.414 56.120 56.329 0.341 0.000 1.605 209 c CB 1.240 43.913 42.510 0.271 0.000 2.196 209 c HN 0.358 nan 8.230 nan 0.000 0.486 210 N N 0.405 119.288 118.700 0.304 0.000 2.354 210 N HA 0.176 4.914 4.740 -0.002 0.000 0.179 210 N C -0.055 175.543 175.510 0.147 0.000 1.021 210 N CA 0.741 53.929 53.050 0.231 0.000 0.887 210 N CB 0.099 38.716 38.487 0.218 0.000 0.974 210 N HN 0.696 nan 8.380 nan 0.000 0.437 211 L N -3.376 117.922 121.223 0.126 0.000 2.622 211 L HA 0.666 5.004 4.340 -0.002 0.000 0.258 211 L C -2.109 174.810 176.870 0.081 0.000 0.996 211 L CA -1.359 53.413 54.840 -0.114 0.000 0.858 211 L CB 1.034 43.070 42.059 -0.038 0.000 1.449 211 L HN -0.002 nan 8.230 nan 0.000 0.411 212 W N -0.152 121.224 121.300 0.127 0.000 3.129 212 W HA 0.693 5.351 4.660 -0.002 0.000 0.333 212 W C -1.038 175.568 176.519 0.145 0.000 1.141 212 W CA -0.978 56.425 57.345 0.096 0.000 1.224 212 W CB 1.005 30.516 29.460 0.085 0.000 1.393 212 W HN 0.381 nan 8.180 nan 0.000 0.499 213 R N 3.109 123.784 120.500 0.292 0.000 2.291 213 R HA 0.086 4.425 4.340 -0.002 0.000 0.333 213 R C 0.210 176.690 176.300 0.300 0.000 1.082 213 R CA -0.031 56.217 56.100 0.246 0.000 0.948 213 R CB 0.355 30.764 30.300 0.180 0.000 1.009 213 R HN 0.756 nan 8.270 nan 0.000 0.460 214 N N 1.449 120.380 118.700 0.385 0.000 2.216 214 N HA -0.127 4.612 4.740 -0.002 0.000 0.183 214 N C 0.119 175.646 175.510 0.029 0.000 1.017 214 N CA 1.273 54.526 53.050 0.339 0.000 0.861 214 N CB -0.051 38.681 38.487 0.409 0.000 0.986 214 N HN 0.508 nan 8.380 nan 0.000 0.428 215 Y N 0.131 120.331 120.300 -0.166 0.000 2.876 215 Y HA 0.307 4.855 4.550 -0.002 0.000 0.317 215 Y C -1.007 174.756 175.900 -0.229 0.000 1.369 215 Y CA -1.675 56.158 58.100 -0.445 0.000 1.101 215 Y CB 0.718 38.836 38.460 -0.571 0.000 1.346 215 Y HN -0.181 nan 8.280 nan 0.000 0.505 216 D N 1.516 121.295 120.400 -1.035 0.000 2.449 216 D HA 0.060 4.698 4.640 -0.002 0.000 0.236 216 D C -0.983 175.185 176.300 -0.220 0.000 1.149 216 D CA 0.552 54.158 54.000 -0.655 0.000 0.878 216 D CB 0.332 40.651 40.800 -0.802 0.000 1.198 216 D HN 0.331 nan 8.370 nan 0.000 0.446 217 D N 0.837 121.167 120.400 -0.116 0.000 2.531 217 D HA -0.002 4.636 4.640 -0.002 0.000 0.239 217 D C 0.432 176.780 176.300 0.080 0.000 1.144 217 D CA 0.117 54.136 54.000 0.031 0.000 0.869 217 D CB 0.246 41.097 40.800 0.086 0.000 1.160 217 D HN 0.287 nan 8.370 nan 0.000 0.484 218 I N 2.383 123.031 120.570 0.129 0.000 2.692 218 I HA -0.077 4.092 4.170 -0.002 0.000 0.284 218 I C 0.102 176.298 176.117 0.131 0.000 1.159 218 I CA 0.111 61.494 61.300 0.138 0.000 1.423 218 I CB 0.260 38.346 38.000 0.143 0.000 1.380 218 I HN 0.161 nan 8.210 nan 0.000 0.580 219 Q N 4.960 124.836 119.800 0.126 0.000 2.359 219 Q HA 0.234 4.573 4.340 -0.002 0.000 0.275 219 Q C -0.941 175.117 176.000 0.097 0.000 1.082 219 Q CA -0.684 55.184 55.803 0.109 0.000 0.849 219 Q CB 1.267 30.078 28.738 0.123 0.000 1.377 219 Q HN 0.487 nan 8.270 nan 0.000 0.452 220 D N 1.502 121.949 120.400 0.077 0.000 2.671 220 D HA 0.114 4.752 4.640 -0.002 0.000 0.228 220 D C -0.834 175.540 176.300 0.122 0.000 1.102 220 D CA 0.263 54.314 54.000 0.085 0.000 1.044 220 D CB -0.332 40.523 40.800 0.093 0.000 1.113 220 D HN 0.488 nan 8.370 nan 0.000 0.480 221 S N 0.596 116.392 115.700 0.160 0.000 2.550 221 S HA 0.166 4.634 4.470 -0.002 0.000 0.270 221 S C 0.608 175.394 174.600 0.310 0.000 1.145 221 S CA -1.042 57.295 58.200 0.229 0.000 0.852 221 S CB 0.506 63.847 63.200 0.235 0.000 1.119 221 S HN 0.390 nan 8.310 nan 0.000 0.465 222 W N 1.498 122.876 121.300 0.130 0.000 2.388 222 W HA -0.093 4.566 4.660 -0.003 0.000 0.294 222 W C 1.377 178.002 176.519 0.176 0.000 1.212 222 W CA 0.969 58.387 57.345 0.120 0.000 1.271 222 W CB -0.153 29.375 29.460 0.113 0.000 1.126 222 W HN 0.910 nan 8.180 nan 0.000 0.535 223 W N 1.341 122.674 121.300 0.054 0.000 2.318 223 W HA -0.292 4.367 4.660 -0.002 0.000 0.313 223 W C 2.964 179.446 176.519 -0.061 0.000 1.221 223 W CA 3.159 60.478 57.345 -0.043 0.000 1.266 223 W CB -0.819 28.664 29.460 0.038 0.000 1.150 223 W HN -0.209 nan 8.180 nan 0.000 0.496 224 S N -0.387 115.485 115.700 0.288 0.000 2.353 224 S HA -0.231 4.238 4.470 -0.002 0.000 0.222 224 S C 1.826 176.403 174.600 -0.039 0.000 1.035 224 S CA 2.132 60.431 58.200 0.165 0.000 1.025 224 S CB -0.925 62.408 63.200 0.221 0.000 0.902 224 S HN 0.093 nan 8.310 nan 0.000 0.440 225 V N 2.340 122.198 119.914 -0.093 0.000 2.282 225 V HA -0.199 3.920 4.120 -0.002 0.000 0.249 225 V C 2.464 178.367 176.094 -0.319 0.000 1.057 225 V CA 2.110 64.303 62.300 -0.179 0.000 1.032 225 V CB -0.795 30.854 31.823 -0.290 0.000 0.645 225 V HN 0.493 nan 8.190 nan 0.000 0.447 226 L N 0.782 121.638 121.223 -0.612 0.000 2.083 226 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 226 L C 2.742 179.388 176.870 -0.373 0.000 1.083 226 L CA 1.925 56.438 54.840 -0.546 0.000 0.752 226 L CB -0.750 40.919 42.059 -0.651 0.000 0.899 226 L HN 0.595 nan 8.230 nan 0.000 0.433 227 S N -0.097 115.311 115.700 -0.487 0.000 2.383 227 S HA -0.120 4.349 4.470 -0.002 0.000 0.227 227 S C 1.895 176.487 174.600 -0.013 0.000 1.026 227 S CA 0.759 58.736 58.200 -0.373 0.000 0.981 227 S CB -0.515 62.272 63.200 -0.689 0.000 0.818 227 S HN 0.353 nan 8.310 nan 0.000 0.472 228 I N 1.136 121.745 120.570 0.065 0.000 2.202 228 I HA -0.092 4.077 4.170 -0.002 0.000 0.242 228 I C 2.621 178.794 176.117 0.093 0.000 1.091 228 I CA 1.011 62.424 61.300 0.188 0.000 1.368 228 I CB -0.383 37.745 38.000 0.212 0.000 1.058 228 I HN 0.275 nan 8.210 nan 0.000 0.410 229 L N 0.719 121.942 121.223 0.000 0.000 1.990 229 L HA -0.304 4.035 4.340 -0.002 0.000 0.213 229 L C 2.434 179.352 176.870 0.080 0.000 1.072 229 L CA 2.080 56.919 54.840 -0.003 0.000 0.755 229 L CB -0.635 41.407 42.059 -0.028 0.000 0.889 229 L HN 0.382 nan 8.230 nan 0.000 0.432 230 N N -0.659 118.058 118.700 0.028 0.000 2.061 230 N HA -0.299 4.440 4.740 -0.002 0.000 0.193 230 N C 1.658 177.169 175.510 0.001 0.000 1.030 230 N CA 1.907 54.960 53.050 0.004 0.000 0.856 230 N CB -0.429 38.033 38.487 -0.041 0.000 1.023 230 N HN 0.377 nan 8.380 nan 0.000 0.424 231 W N -0.126 121.073 121.300 -0.168 0.000 2.381 231 W HA 0.025 4.684 4.660 -0.002 0.000 0.301 231 W C 1.711 178.183 176.519 -0.079 0.000 1.205 231 W CA 1.137 58.338 57.345 -0.240 0.000 1.285 231 W CB -0.557 28.414 29.460 -0.814 0.000 1.133 231 W HN 0.062 nan 8.180 nan 0.000 0.521 232 F N -0.795 119.155 119.950 -0.000 0.000 2.234 232 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 232 F C 2.143 177.843 175.800 -0.167 0.000 1.087 232 F CA 1.330 59.286 58.000 -0.073 0.000 1.340 232 F CB -0.607 38.373 39.000 -0.034 0.000 1.031 232 F HN -0.319 nan 8.300 nan 0.000 0.500 233 V N -0.398 119.529 119.914 0.022 0.000 2.346 233 V HA -0.224 3.895 4.120 -0.002 0.000 0.244 233 V C 2.000 177.951 176.094 -0.238 0.000 1.037 233 V CA 1.717 63.977 62.300 -0.066 0.000 1.029 233 V CB -0.522 31.296 31.823 -0.008 0.000 0.663 233 V HN 0.246 nan 8.190 nan 0.000 0.454 234 E N -0.533 119.442 120.200 -0.376 0.000 2.160 234 E HA -0.199 4.149 4.350 -0.002 0.000 0.195 234 E C 1.347 177.465 176.600 -0.803 0.000 0.991 234 E CA 1.210 57.242 56.400 -0.613 0.000 0.810 234 E CB -0.062 29.150 29.700 -0.813 0.000 0.742 234 E HN 0.697 nan 8.360 nan 0.000 0.466 235 H N -0.340 118.423 119.070 -0.512 0.000 2.486 235 H HA 0.075 4.630 4.556 -0.002 0.000 0.284 235 H C 1.410 176.479 175.328 -0.432 0.000 1.103 235 H CA 0.164 55.875 56.048 -0.561 0.000 1.089 235 H CB 0.336 29.524 29.762 -0.957 0.000 1.603 235 H HN 0.351 nan 8.280 nan 0.000 0.557 236 Q N 0.329 119.982 119.800 -0.245 0.000 2.224 236 Q HA -0.121 4.217 4.340 -0.002 0.000 0.203 236 Q C 0.535 176.448 176.000 -0.146 0.000 0.970 236 Q CA 1.335 57.036 55.803 -0.170 0.000 0.865 236 Q CB 0.122 28.795 28.738 -0.109 0.000 0.922 236 Q HN 0.034 nan 8.270 nan 0.000 0.445 237 D N 1.232 121.546 120.400 -0.144 0.000 2.149 237 D HA -0.098 4.541 4.640 -0.002 0.000 0.198 237 D C 1.844 178.074 176.300 -0.117 0.000 0.990 237 D CA 1.125 55.056 54.000 -0.115 0.000 0.839 237 D CB -0.027 40.710 40.800 -0.105 0.000 0.948 237 D HN 0.389 nan 8.370 nan 0.000 0.460 238 I N -0.159 120.323 120.570 -0.146 0.000 2.339 238 I HA -0.128 4.041 4.170 -0.002 0.000 0.245 238 I C 2.233 178.201 176.117 -0.248 0.000 1.096 238 I CA 0.494 61.696 61.300 -0.163 0.000 1.408 238 I CB 0.041 37.949 38.000 -0.153 0.000 1.092 238 I HN -0.062 nan 8.210 nan 0.000 0.423 239 L N -0.120 120.923 121.223 -0.298 0.000 2.095 239 L HA -0.122 4.216 4.340 -0.002 0.000 0.204 239 L C 2.644 179.410 176.870 -0.173 0.000 1.080 239 L CA 0.777 55.403 54.840 -0.357 0.000 0.759 239 L CB -0.697 41.110 42.059 -0.421 0.000 0.914 239 L HN 0.298 nan 8.230 nan 0.000 0.439 240 Q N 1.034 120.770 119.800 -0.107 0.000 2.030 240 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 240 Q C -0.446 175.549 176.000 -0.008 0.000 0.986 240 Q CA 2.126 57.911 55.803 -0.031 0.000 0.843 240 Q CB -1.213 27.510 28.738 -0.026 0.000 0.904 240 Q HN 0.314 nan 8.270 nan 0.000 0.420 241 P HA -0.088 nan 4.420 nan 0.000 0.223 241 P C 1.393 178.714 177.300 0.035 0.000 1.151 241 P CA 1.444 64.543 63.100 -0.002 0.000 0.787 241 P CB -0.271 31.415 31.700 -0.024 0.000 0.788 242 V N -4.010 115.923 119.914 0.033 0.000 3.306 242 V HA 0.293 4.411 4.120 -0.002 0.000 0.264 242 V C 0.997 177.283 176.094 0.320 0.000 1.149 242 V CA 0.336 62.707 62.300 0.118 0.000 1.143 242 V CB -1.520 30.323 31.823 0.033 0.000 0.767 242 V HN -0.026 nan 8.190 nan 0.000 0.476 243 A N 0.083 123.027 122.820 0.206 0.000 2.340 243 A HA 0.819 5.138 4.320 -0.002 0.000 0.268 243 A C 0.486 177.992 177.584 -0.130 0.000 1.100 243 A CA 0.488 52.583 52.037 0.097 0.000 0.803 243 A CB 0.259 19.335 19.000 0.126 0.000 1.043 243 A HN 1.410 nan 8.150 nan 0.000 0.488 244 G N 0.416 108.733 108.800 -0.805 0.000 2.322 244 G HA2 0.499 4.457 3.960 -0.002 0.000 0.295 244 G HA3 0.499 4.457 3.960 -0.002 0.000 0.295 244 G C -3.533 170.270 174.900 -1.828 0.000 1.369 244 G CA -0.808 43.719 45.100 -0.956 0.000 0.821 244 G HN 0.451 nan 8.290 nan 0.000 0.536 245 P HA 0.289 nan 4.420 nan 0.000 0.260 245 P C 1.046 177.983 177.300 -0.605 0.000 1.185 245 P CA 2.228 64.987 63.100 -0.569 0.000 0.763 245 P CB 0.756 32.392 31.700 -0.107 0.000 0.776 246 G N 2.950 111.458 108.800 -0.487 0.000 2.195 246 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.246 246 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.246 246 G C -0.200 174.568 174.900 -0.220 0.000 0.984 246 G CA 0.323 45.317 45.100 -0.178 0.000 0.633 246 G HN 0.910 nan 8.290 nan 0.000 0.525 247 H N -3.423 115.211 119.070 -0.728 0.000 3.275 247 H HA 0.576 5.131 4.556 -0.002 0.000 0.326 247 H C -0.930 173.908 175.328 -0.816 0.000 1.096 247 H CA -1.590 54.198 56.048 -0.433 0.000 1.579 247 H CB -0.208 29.598 29.762 0.073 0.000 1.834 247 H HN 0.328 nan 8.280 nan 0.000 0.510 248 W N 1.826 122.821 121.300 -0.509 0.000 2.689 248 W HA 0.458 5.117 4.660 -0.002 0.000 0.340 248 W C -0.200 175.625 176.519 -1.156 0.000 1.060 248 W CA -0.937 56.046 57.345 -0.602 0.000 1.218 248 W CB 1.255 30.496 29.460 -0.365 0.000 1.410 248 W HN 0.437 nan 8.180 nan 0.000 0.528 249 N N 1.967 120.399 118.700 -0.448 0.000 2.508 249 N HA 0.019 4.757 4.740 -0.002 0.000 0.264 249 N C -1.092 174.307 175.510 -0.185 0.000 1.216 249 N CA 0.334 53.150 53.050 -0.389 0.000 0.943 249 N CB 0.914 39.470 38.487 0.115 0.000 1.113 249 N HN 0.393 nan 8.380 nan 0.000 0.447 250 D N 1.144 121.494 120.400 -0.082 0.000 2.420 250 D HA 0.240 4.879 4.640 -0.002 0.000 0.255 250 D C -2.039 174.308 176.300 0.079 0.000 1.185 250 D CA -1.901 52.083 54.000 -0.027 0.000 0.904 250 D CB 1.404 42.193 40.800 -0.017 0.000 1.102 250 D HN 0.218 nan 8.370 nan 0.000 0.534 251 P HA 0.124 nan 4.420 nan 0.000 0.249 251 P C -0.293 177.033 177.300 0.042 0.000 1.241 251 P CA 0.174 63.023 63.100 -0.419 0.000 0.781 251 P CB 0.378 31.167 31.700 -1.520 0.000 1.088 252 D N -1.560 118.935 120.400 0.158 0.000 8.377 252 D HA -0.102 4.537 4.640 -0.002 0.000 0.332 252 D C -0.231 176.277 176.300 0.347 0.000 2.717 252 D CA -0.035 54.109 54.000 0.239 0.000 2.017 252 D CB -1.037 39.891 40.800 0.213 0.000 1.168 252 D HN -0.111 nan 8.370 nan 0.000 1.135 253 M N 0.650 120.370 119.600 0.201 0.000 2.252 253 M HA 0.199 4.678 4.480 -0.002 0.000 0.333 253 M C 0.321 176.607 176.300 -0.023 0.000 1.111 253 M CA 0.076 55.436 55.300 0.099 0.000 1.140 253 M CB 0.225 32.847 32.600 0.037 0.000 1.538 253 M HN 0.205 nan 8.290 nan 0.000 0.448 254 L N 3.154 124.313 121.223 -0.108 0.000 2.453 254 L HA 0.022 4.361 4.340 -0.002 0.000 0.272 254 L C 0.815 177.567 176.870 -0.198 0.000 1.182 254 L CA -0.033 54.651 54.840 -0.261 0.000 0.858 254 L CB 0.267 42.226 42.059 -0.166 0.000 1.120 254 L HN 0.753 nan 8.230 nan 0.000 0.474 255 L N 3.796 124.885 121.223 -0.223 0.000 2.607 255 L HA 0.212 4.551 4.340 -0.002 0.000 0.228 255 L C 0.536 177.322 176.870 -0.140 0.000 1.123 255 L CA -0.205 54.546 54.840 -0.150 0.000 0.890 255 L CB 0.122 42.116 42.059 -0.108 0.000 1.103 255 L HN 0.517 nan 8.230 nan 0.000 0.468 256 I N 0.906 121.392 120.570 -0.140 0.000 2.668 256 I HA 0.057 4.226 4.170 -0.002 0.000 0.285 256 I C 1.377 177.428 176.117 -0.109 0.000 1.168 256 I CA 1.124 62.361 61.300 -0.105 0.000 1.424 256 I CB 0.338 38.300 38.000 -0.063 0.000 1.377 256 I HN 0.292 nan 8.210 nan 0.000 0.560 257 G N 3.455 112.181 108.800 -0.122 0.000 2.218 257 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 257 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 257 G C 0.423 175.154 174.900 -0.283 0.000 0.994 257 G CA -0.336 44.674 45.100 -0.149 0.000 0.637 257 G HN 0.524 nan 8.290 nan 0.000 0.505 258 N N -0.575 117.939 118.700 -0.310 0.000 2.718 258 N HA 0.677 5.416 4.740 -0.002 0.000 0.298 258 N C 0.950 176.125 175.510 -0.558 0.000 1.369 258 N CA 0.145 52.874 53.050 -0.533 0.000 0.839 258 N CB -0.219 38.090 38.487 -0.296 0.000 1.108 258 N HN 0.039 nan 8.380 nan 0.000 0.489 259 F N -0.585 119.325 119.950 -0.066 0.000 2.602 259 F HA 0.355 4.880 4.527 -0.003 0.000 0.284 259 F C 2.175 177.957 175.800 -0.029 0.000 1.111 259 F CA 0.036 58.005 58.000 -0.050 0.000 1.405 259 F CB -0.335 38.630 39.000 -0.058 0.000 1.121 259 F HN 0.452 nan 8.300 nan 0.000 0.603 260 G N 0.483 109.375 108.800 0.153 0.000 2.603 260 G HA2 0.178 4.136 3.960 -0.002 0.000 0.214 260 G HA3 0.178 4.136 3.960 -0.002 0.000 0.214 260 G C 0.580 175.535 174.900 0.092 0.000 1.140 260 G CA 0.034 45.209 45.100 0.125 0.000 0.800 260 G HN 0.045 nan 8.290 nan 0.000 0.533 261 L N 2.178 123.426 121.223 0.041 0.000 2.307 261 L HA 0.387 4.726 4.340 -0.002 0.000 0.282 261 L C 0.877 177.703 176.870 -0.073 0.000 1.051 261 L CA -0.751 54.084 54.840 -0.008 0.000 0.804 261 L CB 1.746 43.796 42.059 -0.015 0.000 1.197 261 L HN 0.177 nan 8.230 nan 0.000 0.431 262 S N 1.930 117.549 115.700 -0.136 0.000 2.626 262 S HA 0.105 4.573 4.470 -0.002 0.000 0.257 262 S C 0.876 175.379 174.600 -0.162 0.000 1.288 262 S CA -0.573 57.541 58.200 -0.144 0.000 0.980 262 S CB 0.854 63.947 63.200 -0.178 0.000 0.975 262 S HN 0.567 nan 8.310 nan 0.000 0.577 263 L N 0.818 121.955 121.223 -0.143 0.000 2.017 263 L HA -0.037 4.301 4.340 -0.002 0.000 0.208 263 L C 2.524 179.279 176.870 -0.193 0.000 1.073 263 L CA 1.960 56.711 54.840 -0.148 0.000 0.745 263 L CB -1.373 40.613 42.059 -0.123 0.000 0.894 263 L HN 0.746 nan 8.230 nan 0.000 0.432 264 E N -0.243 119.835 120.200 -0.205 0.000 2.085 264 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 264 E C 2.181 178.616 176.600 -0.275 0.000 0.994 264 E CA 1.623 57.893 56.400 -0.217 0.000 0.801 264 E CB -0.292 29.294 29.700 -0.190 0.000 0.743 264 E HN 0.699 nan 8.360 nan 0.000 0.453 265 Q N 0.158 119.706 119.800 -0.419 0.000 2.167 265 Q HA -0.035 4.304 4.340 -0.002 0.000 0.202 265 Q C 2.312 178.171 176.000 -0.234 0.000 0.970 265 Q CA 1.251 56.680 55.803 -0.623 0.000 0.855 265 Q CB 0.022 28.207 28.738 -0.922 0.000 0.911 265 Q HN 0.066 nan 8.270 nan 0.000 0.438 266 S N 0.509 116.101 115.700 -0.179 0.000 2.368 266 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 266 S C 1.774 176.324 174.600 -0.083 0.000 1.029 266 S CA 0.914 59.047 58.200 -0.112 0.000 0.988 266 S CB -0.093 63.043 63.200 -0.107 0.000 0.838 266 S HN 0.303 nan 8.310 nan 0.000 0.462 267 R N 1.120 121.537 120.500 -0.138 0.000 2.096 267 R HA -0.000 4.338 4.340 -0.002 0.000 0.235 267 R C 2.560 178.896 176.300 0.060 0.000 1.127 267 R CA 1.190 57.206 56.100 -0.141 0.000 0.968 267 R CB -0.476 29.489 30.300 -0.559 0.000 0.861 267 R HN 0.404 nan 8.270 nan 0.000 0.440 268 A N 0.948 123.773 122.820 0.008 0.000 1.877 268 A HA -0.228 4.090 4.320 -0.002 0.000 0.216 268 A C 2.095 179.684 177.584 0.009 0.000 1.186 268 A CA 1.231 53.299 52.037 0.051 0.000 0.620 268 A CB -0.516 18.570 19.000 0.143 0.000 0.822 268 A HN 0.325 nan 8.150 nan 0.000 0.443 269 Q N -1.541 118.259 119.800 -0.000 0.000 2.124 269 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 269 Q C 2.048 177.967 176.000 -0.135 0.000 0.977 269 Q CA 1.931 57.622 55.803 -0.186 0.000 0.850 269 Q CB -0.170 28.329 28.738 -0.398 0.000 0.901 269 Q HN 0.604 nan 8.270 nan 0.000 0.429 270 M N 0.081 119.666 119.600 -0.025 0.000 2.086 270 M HA -0.106 4.372 4.480 -0.002 0.000 0.261 270 M C 1.914 178.282 176.300 0.113 0.000 1.067 270 M CA 1.982 57.322 55.300 0.068 0.000 1.116 270 M CB -0.415 32.279 32.600 0.157 0.000 1.348 270 M HN 0.223 nan 8.290 nan 0.000 0.407 271 A N -0.357 122.538 122.820 0.124 0.000 1.898 271 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 271 A C 2.145 179.736 177.584 0.012 0.000 1.181 271 A CA 1.652 53.734 52.037 0.075 0.000 0.620 271 A CB -1.010 18.068 19.000 0.130 0.000 0.819 271 A HN 0.566 nan 8.150 nan 0.000 0.442 272 L N -2.432 118.781 121.223 -0.017 0.000 2.131 272 L HA -0.114 4.225 4.340 -0.002 0.000 0.206 272 L C 2.618 179.529 176.870 0.067 0.000 1.087 272 L CA 0.647 55.417 54.840 -0.117 0.000 0.767 272 L CB -0.398 41.505 42.059 -0.260 0.000 0.917 272 L HN 0.601 nan 8.230 nan 0.000 0.441 273 W N 0.406 121.594 121.300 -0.187 0.000 2.388 273 W HA -0.188 4.471 4.660 -0.002 0.000 0.294 273 W C 2.486 178.930 176.519 -0.126 0.000 1.212 273 W CA 1.181 58.431 57.345 -0.157 0.000 1.271 273 W CB -0.240 29.149 29.460 -0.119 0.000 1.126 273 W HN 0.162 nan 8.180 nan 0.000 0.535 274 T N 0.857 115.483 114.554 0.121 0.000 2.674 274 T HA -0.216 4.133 4.350 -0.002 0.000 0.265 274 T C 1.834 176.532 174.700 -0.003 0.000 1.039 274 T CA 2.242 64.361 62.100 0.030 0.000 1.150 274 T CB -0.737 68.147 68.868 0.027 0.000 0.864 274 T HN 0.116 nan 8.240 nan 0.000 0.427 275 V N -0.015 119.899 119.914 -0.000 0.000 2.759 275 V HA 0.110 4.229 4.120 -0.002 0.000 0.256 275 V C 1.954 178.056 176.094 0.012 0.000 1.080 275 V CA 1.314 63.625 62.300 0.018 0.000 1.101 275 V CB -1.063 30.784 31.823 0.041 0.000 0.698 275 V HN 0.425 nan 8.190 nan 0.000 0.477 276 L N 0.847 122.040 121.223 -0.050 0.000 2.612 276 L HA 0.483 4.822 4.340 -0.002 0.000 0.230 276 L C 1.685 178.517 176.870 -0.062 0.000 1.140 276 L CA 0.405 55.204 54.840 -0.069 0.000 0.896 276 L CB -0.682 41.240 42.059 -0.228 0.000 1.065 276 L HN 0.505 nan 8.230 nan 0.000 0.447 277 A N 0.425 123.204 122.820 -0.067 0.000 2.704 277 A HA -0.181 4.138 4.320 -0.002 0.000 0.299 277 A C 0.808 178.250 177.584 -0.236 0.000 1.507 277 A CA 0.635 52.594 52.037 -0.131 0.000 0.776 277 A CB -1.872 17.145 19.000 0.029 0.000 1.027 277 A HN 0.460 nan 8.150 nan 0.000 0.475 278 A N -0.372 122.309 122.820 -0.233 0.000 2.304 278 A HA 0.691 5.010 4.320 -0.002 0.000 0.271 278 A C -1.786 175.658 177.584 -0.233 0.000 1.091 278 A CA -1.353 50.525 52.037 -0.265 0.000 0.812 278 A CB 0.026 18.765 19.000 -0.436 0.000 1.056 278 A HN 0.368 nan 8.150 nan 0.000 0.489 279 P HA 0.139 nan 4.420 nan 0.000 0.266 279 P C -0.798 176.525 177.300 0.038 0.000 1.195 279 P CA 0.371 63.396 63.100 -0.124 0.000 0.768 279 P CB 0.270 31.934 31.700 -0.059 0.000 0.838 280 L N 3.742 124.984 121.223 0.033 0.000 2.556 280 L HA 0.291 4.630 4.340 -0.002 0.000 0.245 280 L C -0.148 176.857 176.870 0.227 0.000 1.174 280 L CA -0.116 54.814 54.840 0.150 0.000 1.117 280 L CB -0.440 41.682 42.059 0.105 0.000 1.409 280 L HN 0.211 nan 8.230 nan 0.000 0.411 281 L N 2.495 123.822 121.223 0.173 0.000 2.272 281 L HA 0.425 4.764 4.340 -0.002 0.000 0.284 281 L C 0.343 177.249 176.870 0.060 0.000 1.045 281 L CA -0.176 54.752 54.840 0.146 0.000 0.842 281 L CB 1.080 43.199 42.059 0.099 0.000 1.224 281 L HN 0.499 nan 8.230 nan 0.000 0.430 282 M N 1.652 121.278 119.600 0.043 0.000 2.232 282 M HA 0.119 4.598 4.480 -0.002 0.000 0.321 282 M C 0.439 176.552 176.300 -0.311 0.000 1.101 282 M CA 0.604 55.839 55.300 -0.109 0.000 1.181 282 M CB 0.842 33.352 32.600 -0.149 0.000 1.432 282 M HN 0.488 nan 8.290 nan 0.000 0.457 283 S N 0.850 116.348 115.700 -0.336 0.000 2.397 283 S HA 0.406 4.875 4.470 -0.002 0.000 0.190 283 S C -1.003 173.438 174.600 -0.264 0.000 1.100 283 S CA -0.469 57.434 58.200 -0.495 0.000 1.150 283 S CB 0.726 63.721 63.200 -0.342 0.000 1.302 283 S HN 0.849 nan 8.310 nan 0.000 0.417 284 T N 1.623 116.141 114.554 -0.061 0.000 2.786 284 T HA 0.334 4.682 4.350 -0.002 0.000 0.316 284 T C -2.176 172.698 174.700 0.289 0.000 1.503 284 T CA -0.464 61.632 62.100 -0.006 0.000 1.019 284 T CB 1.718 70.531 68.868 -0.092 0.000 1.415 284 T HN 0.361 nan 8.240 nan 0.000 0.496 285 D N 2.785 123.255 120.400 0.116 0.000 2.359 285 D HA 0.202 4.841 4.640 -0.002 0.000 0.250 285 D C 1.495 177.864 176.300 0.114 0.000 1.264 285 D CA -0.128 54.024 54.000 0.255 0.000 0.911 285 D CB 0.255 41.160 40.800 0.174 0.000 1.056 285 D HN 0.490 nan 8.370 nan 0.000 0.499 286 L N 3.234 124.496 121.223 0.066 0.000 2.456 286 L HA -0.056 4.282 4.340 -0.002 0.000 0.224 286 L C 2.218 179.113 176.870 0.041 0.000 1.148 286 L CA 0.561 55.385 54.840 -0.028 0.000 0.825 286 L CB -0.080 41.825 42.059 -0.256 0.000 0.937 286 L HN 0.234 nan 8.230 nan 0.000 0.450 287 R N -0.396 120.121 120.500 0.028 0.000 2.193 287 R HA -0.053 4.286 4.340 -0.002 0.000 0.213 287 R C 1.781 178.105 176.300 0.041 0.000 1.055 287 R CA 1.600 57.718 56.100 0.030 0.000 0.995 287 R CB -0.168 30.141 30.300 0.015 0.000 0.893 287 R HN 0.424 nan 8.270 nan 0.000 0.459 288 T N -2.866 111.713 114.554 0.043 0.000 3.058 288 T HA 0.249 4.598 4.350 -0.002 0.000 0.278 288 T C 0.590 175.299 174.700 0.014 0.000 0.974 288 T CA -0.503 61.612 62.100 0.026 0.000 0.893 288 T CB 0.095 68.974 68.868 0.018 0.000 1.138 288 T HN 0.060 nan 8.240 nan 0.000 0.529 289 I N 4.434 125.025 120.570 0.035 0.000 2.826 289 I HA 0.109 4.278 4.170 -0.002 0.000 0.295 289 I C 0.721 176.862 176.117 0.040 0.000 1.213 289 I CA -0.048 61.276 61.300 0.038 0.000 1.436 289 I CB 0.597 38.668 38.000 0.119 0.000 1.348 289 I HN 0.509 nan 8.210 nan 0.000 0.570 290 S N 5.975 121.680 115.700 0.008 0.000 2.579 290 S HA 0.245 4.713 4.470 -0.002 0.000 0.275 290 S C 1.217 175.826 174.600 0.016 0.000 1.345 290 S CA -0.209 57.992 58.200 0.003 0.000 1.031 290 S CB 1.622 64.811 63.200 -0.018 0.000 0.892 290 S HN 0.831 nan 8.310 nan 0.000 0.529 291 A N 1.281 124.102 122.820 0.002 0.000 1.940 291 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 291 A C 2.298 179.878 177.584 -0.007 0.000 1.176 291 A CA 1.854 53.886 52.037 -0.009 0.000 0.631 291 A CB -1.097 17.893 19.000 -0.018 0.000 0.814 291 A HN 0.968 nan 8.150 nan 0.000 0.446 292 Q N -0.514 119.281 119.800 -0.008 0.000 2.079 292 Q HA -0.188 4.151 4.340 -0.002 0.000 0.200 292 Q C 1.713 177.712 176.000 -0.001 0.000 0.974 292 Q CA 1.631 57.427 55.803 -0.012 0.000 0.840 292 Q CB -0.113 28.609 28.738 -0.027 0.000 0.898 292 Q HN 0.662 nan 8.270 nan 0.000 0.430 293 N N 0.120 118.825 118.700 0.007 0.000 2.216 293 N HA -0.132 4.607 4.740 -0.002 0.000 0.183 293 N C 1.603 177.171 175.510 0.097 0.000 1.017 293 N CA 1.037 54.106 53.050 0.031 0.000 0.861 293 N CB -0.197 38.296 38.487 0.010 0.000 0.986 293 N HN 0.322 nan 8.380 nan 0.000 0.428 294 M N 0.808 120.467 119.600 0.099 0.000 2.159 294 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 294 M C 0.773 177.067 176.300 -0.009 0.000 1.063 294 M CA 1.543 56.885 55.300 0.070 0.000 1.110 294 M CB 0.069 32.641 32.600 -0.047 0.000 1.374 294 M HN -0.081 nan 8.290 nan 0.000 0.411 295 D N 0.413 120.816 120.400 0.006 0.000 2.144 295 D HA -0.123 4.515 4.640 -0.002 0.000 0.199 295 D C 1.850 178.208 176.300 0.097 0.000 0.984 295 D CA 1.370 55.385 54.000 0.025 0.000 0.834 295 D CB -0.300 40.515 40.800 0.026 0.000 0.955 295 D HN 0.458 nan 8.370 nan 0.000 0.465 296 I N 0.254 120.899 120.570 0.124 0.000 2.163 296 I HA -0.218 3.951 4.170 -0.002 0.000 0.240 296 I C 2.337 178.583 176.117 0.214 0.000 1.081 296 I CA 0.756 62.183 61.300 0.211 0.000 1.353 296 I CB -0.171 37.913 38.000 0.140 0.000 1.054 296 I HN -0.054 nan 8.210 nan 0.000 0.407 297 L N -0.119 121.229 121.223 0.208 0.000 2.217 297 L HA -0.151 4.188 4.340 -0.002 0.000 0.211 297 L C 1.895 178.976 176.870 0.352 0.000 1.107 297 L CA 1.156 56.178 54.840 0.304 0.000 0.783 297 L CB -0.314 41.965 42.059 0.367 0.000 0.919 297 L HN 0.314 nan 8.230 nan 0.000 0.442 298 Q N -0.567 119.334 119.800 0.168 0.000 2.220 298 Q HA 0.076 4.415 4.340 -0.002 0.000 0.205 298 Q C 0.121 176.156 176.000 0.059 0.000 0.865 298 Q CA -0.347 55.514 55.803 0.097 0.000 0.960 298 Q CB 0.127 28.776 28.738 -0.148 0.000 1.097 298 Q HN 0.272 nan 8.270 nan 0.000 0.493 299 N N 2.521 121.268 118.700 0.078 0.000 2.417 299 N HA -0.029 4.710 4.740 -0.002 0.000 0.272 299 N C -1.955 173.552 175.510 -0.006 0.000 1.304 299 N CA -0.985 52.082 53.050 0.029 0.000 0.906 299 N CB 1.123 39.622 38.487 0.020 0.000 1.135 299 N HN 0.002 nan 8.380 nan 0.000 0.483 300 P HA -0.124 nan 4.420 nan 0.000 0.216 300 P C 1.613 178.859 177.300 -0.091 0.000 1.153 300 P CA 0.408 63.477 63.100 -0.051 0.000 0.848 300 P CB 0.287 31.954 31.700 -0.055 0.000 0.787 301 L N -1.212 119.942 121.223 -0.116 0.000 2.046 301 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 301 L C 2.389 179.163 176.870 -0.161 0.000 1.077 301 L CA 1.900 56.631 54.840 -0.180 0.000 0.747 301 L CB -1.462 40.485 42.059 -0.186 0.000 0.896 301 L HN -0.118 nan 8.230 nan 0.000 0.432 302 M N -0.579 118.944 119.600 -0.127 0.000 2.080 302 M HA -0.224 4.255 4.480 -0.002 0.000 0.260 302 M C 2.113 178.372 176.300 -0.069 0.000 1.068 302 M CA 1.986 57.224 55.300 -0.104 0.000 1.109 302 M CB -0.466 32.070 32.600 -0.106 0.000 1.342 302 M HN 0.280 nan 8.290 nan 0.000 0.405 303 I N -0.370 120.165 120.570 -0.059 0.000 2.179 303 I HA -0.333 3.836 4.170 -0.002 0.000 0.242 303 I C 2.453 178.515 176.117 -0.091 0.000 1.088 303 I CA 1.659 62.916 61.300 -0.072 0.000 1.357 303 I CB -0.672 37.287 38.000 -0.068 0.000 1.051 303 I HN 0.379 nan 8.210 nan 0.000 0.409 304 K N 1.575 121.914 120.400 -0.101 0.000 2.074 304 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 304 K C 2.095 178.642 176.600 -0.088 0.000 1.048 304 K CA 1.732 57.954 56.287 -0.108 0.000 0.926 304 K CB -0.171 32.236 32.500 -0.154 0.000 0.713 304 K HN 0.296 nan 8.250 nan 0.000 0.444 305 I N 1.478 121.996 120.570 -0.087 0.000 2.202 305 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 305 I C 2.627 178.731 176.117 -0.021 0.000 1.091 305 I CA 1.204 62.493 61.300 -0.018 0.000 1.368 305 I CB -0.594 37.416 38.000 0.017 0.000 1.058 305 I HN 0.401 nan 8.210 nan 0.000 0.410 306 N N 0.986 119.653 118.700 -0.055 0.000 2.104 306 N HA -0.215 4.523 4.740 -0.002 0.000 0.190 306 N C 1.379 176.807 175.510 -0.137 0.000 1.024 306 N CA 1.287 54.281 53.050 -0.093 0.000 0.853 306 N CB 0.094 38.520 38.487 -0.101 0.000 1.008 306 N HN 0.378 nan 8.380 nan 0.000 0.424 307 Q N 1.207 120.940 119.800 -0.111 0.000 2.253 307 Q HA 0.029 4.368 4.340 -0.002 0.000 0.210 307 Q C -0.724 175.253 176.000 -0.039 0.000 0.907 307 Q CA -0.082 55.659 55.803 -0.103 0.000 0.948 307 Q CB -0.591 28.091 28.738 -0.093 0.000 1.033 307 Q HN 0.366 nan 8.270 nan 0.000 0.471 308 D N 2.069 122.461 120.400 -0.013 0.000 2.487 308 D HA -0.044 4.594 4.640 -0.002 0.000 0.243 308 D C -1.158 175.183 176.300 0.068 0.000 1.154 308 D CA -1.048 52.975 54.000 0.038 0.000 0.876 308 D CB 1.085 41.926 40.800 0.068 0.000 1.161 308 D HN -0.021 nan 8.370 nan 0.000 0.478 309 P HA -0.153 nan 4.420 nan 0.000 0.219 309 P C 1.532 178.897 177.300 0.108 0.000 1.146 309 P CA 0.898 64.051 63.100 0.088 0.000 0.808 309 P CB 0.154 31.893 31.700 0.066 0.000 0.779 310 L N -1.085 120.200 121.223 0.103 0.000 2.141 310 L HA -0.012 4.327 4.340 -0.002 0.000 0.209 310 L C 1.762 178.711 176.870 0.132 0.000 1.094 310 L CA 1.276 56.176 54.840 0.100 0.000 0.763 310 L CB -1.573 40.539 42.059 0.089 0.000 0.908 310 L HN 0.121 nan 8.230 nan 0.000 0.437 311 G N 1.164 110.082 108.800 0.197 0.000 2.249 311 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.273 311 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.273 311 G C 0.094 175.155 174.900 0.267 0.000 1.036 311 G CA 0.009 45.326 45.100 0.362 0.000 0.824 311 G HN 0.344 nan 8.290 nan 0.000 0.504 312 I N 0.526 121.195 120.570 0.165 0.000 2.337 312 I HA 0.192 4.360 4.170 -0.002 0.000 0.291 312 I C 0.956 177.148 176.117 0.125 0.000 1.046 312 I CA -0.395 60.977 61.300 0.120 0.000 1.324 312 I CB 1.247 39.297 38.000 0.083 0.000 1.409 312 I HN 0.316 nan 8.210 nan 0.000 0.494 313 Q N 4.693 124.570 119.800 0.127 0.000 2.337 313 Q HA 0.250 4.589 4.340 -0.002 0.000 0.270 313 Q C 0.441 176.486 176.000 0.076 0.000 1.002 313 Q CA -0.152 55.715 55.803 0.107 0.000 0.888 313 Q CB 1.052 29.855 28.738 0.109 0.000 1.222 313 Q HN 0.819 nan 8.270 nan 0.000 0.400 314 G N 3.345 112.191 108.800 0.076 0.000 2.588 314 G HA2 0.447 4.405 3.960 -0.002 0.000 0.278 314 G HA3 0.447 4.405 3.960 -0.002 0.000 0.278 314 G C -0.788 174.161 174.900 0.083 0.000 1.307 314 G CA -0.531 44.618 45.100 0.081 0.000 1.016 314 G HN 0.708 nan 8.290 nan 0.000 0.503 315 R N -1.240 119.304 120.500 0.072 0.000 2.774 315 R HA 0.371 4.709 4.340 -0.002 0.000 0.272 315 R C -0.493 175.743 176.300 -0.107 0.000 1.000 315 R CA -1.011 55.093 56.100 0.006 0.000 0.906 315 R CB 2.073 32.344 30.300 -0.048 0.000 1.227 315 R HN 0.462 nan 8.270 nan 0.000 0.468 316 R N 2.945 123.229 120.500 -0.360 0.000 2.316 316 R HA 0.119 4.458 4.340 -0.002 0.000 0.314 316 R C 0.715 176.820 176.300 -0.325 0.000 1.069 316 R CA 0.200 55.866 56.100 -0.722 0.000 0.959 316 R CB 0.411 30.187 30.300 -0.873 0.000 0.987 316 R HN 0.757 nan 8.270 nan 0.000 0.446 317 I N -0.092 120.346 120.570 -0.219 0.000 4.035 317 I HA 0.272 4.440 4.170 -0.002 0.000 0.321 317 I C 0.250 176.362 176.117 -0.008 0.000 1.289 317 I CA 0.003 61.250 61.300 -0.088 0.000 1.236 317 I CB 0.261 38.240 38.000 -0.034 0.000 1.076 317 I HN 0.415 nan 8.210 nan 0.000 0.418 318 H N 2.098 121.093 119.070 -0.125 0.000 3.029 318 H HA 0.524 5.079 4.556 -0.002 0.000 0.358 318 H C -1.736 173.545 175.328 -0.078 0.000 1.129 318 H CA -0.658 55.356 56.048 -0.056 0.000 1.230 318 H CB 2.648 32.429 29.762 0.031 0.000 1.827 318 H HN 0.076 nan 8.280 nan 0.000 0.530 319 K N 3.211 123.541 120.400 -0.116 0.000 2.422 319 K HA 0.396 4.714 4.320 -0.002 0.000 0.251 319 K C -1.059 175.539 176.600 -0.003 0.000 0.933 319 K CA -0.511 55.753 56.287 -0.038 0.000 0.798 319 K CB 2.315 34.758 32.500 -0.094 0.000 1.238 319 K HN 0.674 nan 8.250 nan 0.000 0.428 320 E N 1.341 121.570 120.200 0.048 0.000 2.359 320 E HA 0.137 4.486 4.350 -0.002 0.000 0.266 320 E C -0.006 176.595 176.600 0.003 0.000 0.920 320 E CA -0.584 55.859 56.400 0.071 0.000 0.788 320 E CB 1.969 31.778 29.700 0.182 0.000 1.279 320 E HN 0.588 nan 8.360 nan 0.000 0.438 321 K N -0.402 120.007 120.400 0.016 0.000 2.280 321 K HA -0.114 4.205 4.320 -0.002 0.000 0.202 321 K C 1.526 178.108 176.600 -0.031 0.000 1.047 321 K CA 1.751 58.035 56.287 -0.004 0.000 0.942 321 K CB -0.065 32.444 32.500 0.015 0.000 0.739 321 K HN 0.292 nan 8.250 nan 0.000 0.457 322 S N 1.228 116.900 115.700 -0.046 0.000 2.555 322 S HA 0.022 4.491 4.470 -0.002 0.000 0.230 322 S C 1.005 175.435 174.600 -0.284 0.000 0.978 322 S CA 0.638 58.735 58.200 -0.170 0.000 0.934 322 S CB -0.759 62.302 63.200 -0.231 0.000 0.766 322 S HN 0.474 nan 8.310 nan 0.000 0.533 323 L N -0.509 120.601 121.223 -0.187 0.000 4.351 323 L HA -0.120 4.218 4.340 -0.002 0.000 0.410 323 L C -0.661 176.044 176.870 -0.275 0.000 1.150 323 L CA -0.217 54.505 54.840 -0.196 0.000 0.961 323 L CB -1.986 39.969 42.059 -0.173 0.000 2.130 323 L HN 0.371 nan 8.230 nan 0.000 0.787 324 I N 1.166 121.556 120.570 -0.300 0.000 2.395 324 I HA 0.281 4.450 4.170 -0.002 0.000 0.289 324 I C 0.903 176.905 176.117 -0.192 0.000 1.023 324 I CA 0.261 61.359 61.300 -0.336 0.000 1.350 324 I CB 1.216 38.889 38.000 -0.544 0.000 1.409 324 I HN 0.138 nan 8.210 nan 0.000 0.507 325 E N 4.477 124.620 120.200 -0.095 0.000 2.227 325 E HA 0.593 4.941 4.350 -0.002 0.000 0.268 325 E C -1.256 175.406 176.600 0.103 0.000 0.907 325 E CA -0.793 55.642 56.400 0.057 0.000 0.786 325 E CB 2.933 32.779 29.700 0.245 0.000 1.191 325 E HN 0.257 nan 8.360 nan 0.000 0.411 326 V N 3.078 123.020 119.914 0.046 0.000 2.409 326 V HA 0.312 4.431 4.120 -0.002 0.000 0.291 326 V C -1.154 174.904 176.094 -0.060 0.000 1.020 326 V CA -0.809 61.492 62.300 0.002 0.000 0.848 326 V CB 0.359 32.177 31.823 -0.009 0.000 0.990 326 V HN 0.565 nan 8.190 nan 0.000 0.430 327 Y N 4.218 124.473 120.300 -0.076 0.000 2.387 327 Y HA 0.740 5.288 4.550 -0.002 0.000 0.336 327 Y C 0.226 176.085 175.900 -0.069 0.000 1.067 327 Y CA -0.876 57.196 58.100 -0.046 0.000 1.114 327 Y CB 1.922 40.364 38.460 -0.029 0.000 1.208 327 Y HN 0.472 nan 8.280 nan 0.000 0.458 328 M N 4.329 123.988 119.600 0.099 0.000 2.386 328 M HA 0.460 4.938 4.480 -0.002 0.000 0.293 328 M C -1.802 174.547 176.300 0.081 0.000 1.120 328 M CA -0.610 54.736 55.300 0.077 0.000 0.909 328 M CB 2.256 34.879 32.600 0.039 0.000 1.661 328 M HN 0.875 nan 8.290 nan 0.000 0.452 329 R N 5.538 126.097 120.500 0.098 0.000 2.480 329 R HA 0.658 4.997 4.340 -0.002 0.000 0.306 329 R C -2.777 173.583 176.300 0.100 0.000 0.958 329 R CA -1.368 54.786 56.100 0.091 0.000 0.861 329 R CB 2.105 32.462 30.300 0.095 0.000 1.171 329 R HN 0.345 nan 8.270 nan 0.000 0.445 330 P HA 0.179 nan 4.420 nan 0.000 0.275 330 P C -0.885 176.479 177.300 0.107 0.000 1.227 330 P CA -0.065 63.087 63.100 0.086 0.000 0.781 330 P CB 0.790 32.524 31.700 0.056 0.000 0.906 331 L N 0.673 121.971 121.223 0.125 0.000 2.283 331 L HA 0.527 4.866 4.340 -0.002 0.000 0.259 331 L C 0.571 177.517 176.870 0.126 0.000 1.027 331 L CA -1.086 53.838 54.840 0.140 0.000 0.828 331 L CB 1.754 43.935 42.059 0.203 0.000 1.380 331 L HN 0.302 nan 8.230 nan 0.000 0.425 332 S N -0.368 115.405 115.700 0.122 0.000 2.600 332 S HA 0.175 4.643 4.470 -0.002 0.000 0.265 332 S C 0.372 175.036 174.600 0.107 0.000 1.325 332 S CA -0.415 57.846 58.200 0.101 0.000 1.002 332 S CB 0.539 63.789 63.200 0.085 0.000 0.921 332 S HN 0.738 nan 8.310 nan 0.000 0.554 333 N N 0.929 119.679 118.700 0.084 0.000 2.735 333 N HA -0.147 4.592 4.740 -0.002 0.000 0.248 333 N C -0.395 175.166 175.510 0.086 0.000 1.083 333 N CA 1.065 54.161 53.050 0.075 0.000 0.703 333 N CB -1.045 37.484 38.487 0.069 0.000 1.005 333 N HN 0.785 nan 8.380 nan 0.000 0.550 334 K N -4.236 116.220 120.400 0.094 0.000 3.274 334 K HA -0.227 4.092 4.320 -0.002 0.000 0.300 334 K C 0.446 177.134 176.600 0.146 0.000 1.230 334 K CA 1.363 57.719 56.287 0.115 0.000 0.884 334 K CB -1.883 30.677 32.500 0.099 0.000 1.242 334 K HN 0.633 nan 8.250 nan 0.000 0.467 335 A N 0.559 123.451 122.820 0.120 0.000 2.257 335 A HA 0.705 5.024 4.320 -0.002 0.000 0.289 335 A C 0.181 177.829 177.584 0.105 0.000 1.095 335 A CA -0.078 51.996 52.037 0.062 0.000 0.836 335 A CB 0.927 19.895 19.000 -0.052 0.000 1.111 335 A HN 0.155 nan 8.150 nan 0.000 0.497 336 S N -1.205 114.532 115.700 0.062 0.000 2.564 336 S HA 0.700 5.168 4.470 -0.002 0.000 0.274 336 S C -0.667 174.027 174.600 0.157 0.000 1.124 336 S CA -0.022 58.277 58.200 0.164 0.000 0.869 336 S CB 1.884 65.277 63.200 0.322 0.000 1.105 336 S HN 1.474 nan 8.310 nan 0.000 0.472 337 A N 2.285 125.222 122.820 0.195 0.000 2.288 337 A HA 0.791 5.110 4.320 -0.002 0.000 0.320 337 A C -0.954 176.718 177.584 0.147 0.000 1.217 337 A CA -0.497 51.660 52.037 0.200 0.000 0.840 337 A CB 0.161 19.270 19.000 0.183 0.000 1.179 337 A HN 0.742 nan 8.150 nan 0.000 0.504 338 L N 2.931 124.226 121.223 0.119 0.000 2.322 338 L HA 0.578 4.916 4.340 -0.002 0.000 0.281 338 L C -0.877 175.898 176.870 -0.158 0.000 1.014 338 L CA -0.856 53.936 54.840 -0.080 0.000 0.815 338 L CB 2.023 43.948 42.059 -0.224 0.000 1.247 338 L HN 0.414 nan 8.230 nan 0.000 0.421 339 V N 3.565 123.358 119.914 -0.201 0.000 2.407 339 V HA 0.371 4.490 4.120 -0.002 0.000 0.291 339 V C -0.581 175.417 176.094 -0.159 0.000 1.018 339 V CA -0.439 61.805 62.300 -0.093 0.000 0.842 339 V CB 1.346 33.172 31.823 0.005 0.000 0.996 339 V HN 0.373 nan 8.190 nan 0.000 0.426 340 F N 5.428 125.419 119.950 0.067 0.000 2.404 340 F HA 0.522 5.047 4.527 -0.002 0.000 0.358 340 F C -0.202 175.688 175.800 0.149 0.000 1.120 340 F CA -0.448 57.570 58.000 0.030 0.000 1.144 340 F CB 0.842 39.789 39.000 -0.088 0.000 1.133 340 F HN 0.450 nan 8.300 nan 0.000 0.495 341 F N 2.930 122.956 119.950 0.125 0.000 2.477 341 F HA 0.491 5.017 4.527 -0.002 0.000 0.335 341 F C -0.299 175.540 175.800 0.065 0.000 1.130 341 F CA -0.696 57.374 58.000 0.116 0.000 0.948 341 F CB 1.214 40.303 39.000 0.148 0.000 1.154 341 F HN 0.349 nan 8.300 nan 0.000 0.439 342 S N 5.428 120.944 115.700 -0.306 0.000 2.422 342 S HA 0.232 4.701 4.470 -0.002 0.000 0.298 342 S C 0.387 174.576 174.600 -0.686 0.000 1.118 342 S CA -0.654 57.288 58.200 -0.431 0.000 1.083 342 S CB 0.559 63.659 63.200 -0.167 0.000 0.971 342 S HN 0.913 nan 8.310 nan 0.000 0.478 343 C N 5.179 124.097 119.300 -0.637 0.000 2.626 343 C HA 0.244 4.702 4.460 -0.002 0.000 0.266 343 C C 1.358 176.261 174.990 -0.145 0.000 1.317 343 C CA -0.336 58.456 59.018 -0.377 0.000 1.716 343 C CB -1.660 25.911 27.740 -0.282 0.000 1.819 343 C HN 0.761 nan 8.230 nan 0.000 0.578 344 R N 1.176 121.578 120.500 -0.163 0.000 2.738 344 R HA 0.220 4.558 4.340 -0.002 0.000 0.268 344 R C 0.844 177.132 176.300 -0.021 0.000 1.062 344 R CA 0.868 56.917 56.100 -0.086 0.000 1.158 344 R CB 0.098 30.335 30.300 -0.105 0.000 1.046 344 R HN 0.429 nan 8.270 nan 0.000 0.493 345 T N -3.035 111.523 114.554 0.007 0.000 3.442 345 T HA 0.082 4.431 4.350 -0.002 0.000 0.295 345 T C -0.040 174.674 174.700 0.023 0.000 1.007 345 T CA -0.503 61.613 62.100 0.027 0.000 0.962 345 T CB -0.036 68.866 68.868 0.056 0.000 1.187 345 T HN 0.664 nan 8.240 nan 0.000 0.490 346 D N 1.829 122.242 120.400 0.022 0.000 3.161 346 D HA 0.298 4.937 4.640 -0.002 0.000 0.287 346 D C 0.739 177.056 176.300 0.029 0.000 1.343 346 D CA 0.271 54.288 54.000 0.029 0.000 1.070 346 D CB 0.083 40.907 40.800 0.040 0.000 1.188 346 D HN 0.619 nan 8.370 nan 0.000 0.409 347 M N -2.635 116.991 119.600 0.043 0.000 2.949 347 M HA 0.582 5.060 4.480 -0.002 0.000 0.270 347 M C -3.056 173.283 176.300 0.065 0.000 1.221 347 M CA -1.856 53.469 55.300 0.042 0.000 0.818 347 M CB 2.104 34.728 32.600 0.040 0.000 1.635 347 M HN -0.396 nan 8.290 nan 0.000 0.492 348 P HA 0.058 nan 4.420 nan 0.000 0.265 348 P C -1.939 175.425 177.300 0.107 0.000 1.187 348 P CA 0.555 63.694 63.100 0.065 0.000 0.766 348 P CB 0.003 31.721 31.700 0.031 0.000 0.820 349 Y N 2.726 123.017 120.300 -0.015 0.000 2.341 349 Y HA 0.376 4.925 4.550 -0.002 0.000 0.338 349 Y C 0.431 176.309 175.900 -0.037 0.000 0.965 349 Y CA -0.919 57.171 58.100 -0.016 0.000 1.108 349 Y CB 1.398 39.851 38.460 -0.010 0.000 1.180 349 Y HN 0.186 nan 8.280 nan 0.000 0.458 350 R N 5.487 125.710 120.500 -0.461 0.000 2.272 350 R HA 0.065 4.404 4.340 -0.002 0.000 0.334 350 R C -1.540 174.384 176.300 -0.628 0.000 1.117 350 R CA -0.260 55.565 56.100 -0.458 0.000 0.966 350 R CB 0.035 30.076 30.300 -0.431 0.000 1.049 350 R HN 0.565 nan 8.270 nan 0.000 0.477 351 Y N 4.222 124.297 120.300 -0.375 0.000 2.350 351 Y HA 0.144 4.693 4.550 -0.002 0.000 0.340 351 Y C -0.364 175.279 175.900 -0.428 0.000 1.006 351 Y CA -0.686 57.281 58.100 -0.221 0.000 1.166 351 Y CB 0.492 38.952 38.460 -0.000 0.000 1.168 351 Y HN 0.460 nan 8.280 nan 0.000 0.502 352 H N 4.516 123.240 119.070 -0.578 0.000 2.488 352 H HA 0.510 5.065 4.556 -0.002 0.000 0.322 352 H C -0.428 174.331 175.328 -0.949 0.000 1.078 352 H CA -0.398 55.279 56.048 -0.617 0.000 1.260 352 H CB 1.951 31.493 29.762 -0.367 0.000 1.425 352 H HN 0.669 nan 8.280 nan 0.000 0.471 353 S N 1.550 116.669 115.700 -0.968 0.000 2.757 353 S HA 0.617 5.086 4.470 -0.002 0.000 0.285 353 S C -1.171 172.783 174.600 -1.077 0.000 1.196 353 S CA -0.420 57.212 58.200 -0.947 0.000 0.856 353 S CB 1.405 64.114 63.200 -0.819 0.000 1.212 353 S HN 0.773 nan 8.310 nan 0.000 0.516 354 S N 0.194 115.538 115.700 -0.593 0.000 2.579 354 S HA 0.531 4.999 4.470 -0.002 0.000 0.272 354 S C 0.506 175.194 174.600 0.147 0.000 1.141 354 S CA -0.853 57.222 58.200 -0.208 0.000 0.843 354 S CB 0.740 63.885 63.200 -0.091 0.000 1.122 354 S HN 0.596 nan 8.310 nan 0.000 0.468 355 L N 1.274 122.674 121.223 0.294 0.000 2.131 355 L HA 0.069 4.408 4.340 -0.002 0.000 0.210 355 L C 2.694 179.712 176.870 0.247 0.000 1.092 355 L CA 1.625 56.573 54.840 0.180 0.000 0.759 355 L CB -1.038 40.912 42.059 -0.182 0.000 0.903 355 L HN 1.007 nan 8.230 nan 0.000 0.435 356 G N -0.618 108.285 108.800 0.172 0.000 2.418 356 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 356 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 356 G C 1.481 176.459 174.900 0.131 0.000 1.158 356 G CA 0.311 45.502 45.100 0.152 0.000 0.771 356 G HN 0.398 nan 8.290 nan 0.000 0.545 357 Q N -0.506 119.351 119.800 0.095 0.000 2.437 357 Q HA 0.180 4.518 4.340 -0.002 0.000 0.210 357 Q C 1.623 177.693 176.000 0.118 0.000 0.972 357 Q CA 0.305 56.152 55.803 0.073 0.000 0.903 357 Q CB -0.009 28.725 28.738 -0.007 0.000 0.967 357 Q HN 0.431 nan 8.270 nan 0.000 0.486 358 L N 0.285 121.624 121.223 0.193 0.000 2.791 358 L HA 0.178 4.517 4.340 -0.002 0.000 0.239 358 L C 0.120 177.095 176.870 0.174 0.000 1.203 358 L CA -0.262 54.723 54.840 0.242 0.000 1.002 358 L CB -0.032 42.257 42.059 0.384 0.000 1.295 358 L HN 0.263 nan 8.230 nan 0.000 0.504 359 N N 0.130 118.908 118.700 0.130 0.000 2.747 359 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 359 N C -0.160 175.317 175.510 -0.055 0.000 1.107 359 N CA 0.486 53.549 53.050 0.022 0.000 0.707 359 N CB -0.718 37.741 38.487 -0.047 0.000 1.054 359 N HN 0.197 nan 8.380 nan 0.000 0.555 360 F N 0.748 120.716 119.950 0.029 0.000 2.378 360 F HA 0.173 4.698 4.527 -0.002 0.000 0.319 360 F C 1.640 177.508 175.800 0.114 0.000 1.155 360 F CA 0.067 58.085 58.000 0.029 0.000 1.157 360 F CB 0.595 39.512 39.000 -0.138 0.000 1.252 360 F HN -0.212 nan 8.300 nan 0.000 0.550 361 T N 1.670 116.462 114.554 0.396 0.000 2.888 361 T HA 0.316 4.665 4.350 -0.002 0.000 0.301 361 T C 0.577 175.473 174.700 0.326 0.000 1.001 361 T CA -0.244 62.036 62.100 0.300 0.000 1.147 361 T CB 0.490 69.513 68.868 0.258 0.000 0.931 361 T HN 0.779 nan 8.240 nan 0.000 0.541 362 G N 1.213 110.133 108.800 0.200 0.000 2.588 362 G HA2 0.402 4.361 3.960 -0.002 0.000 0.281 362 G HA3 0.402 4.361 3.960 -0.002 0.000 0.281 362 G C 0.582 175.549 174.900 0.110 0.000 1.236 362 G CA -0.285 44.913 45.100 0.163 0.000 0.969 362 G HN 1.451 nan 8.290 nan 0.000 0.504 363 S N -3.468 112.280 115.700 0.081 0.000 3.420 363 S HA -0.195 4.274 4.470 -0.002 0.000 0.367 363 S C 0.043 174.641 174.600 -0.002 0.000 1.063 363 S CA 0.706 58.929 58.200 0.038 0.000 1.073 363 S CB -2.192 61.025 63.200 0.029 0.000 0.905 363 S HN 1.245 nan 8.310 nan 0.000 0.485 364 V N 1.231 121.130 119.914 -0.024 0.000 2.577 364 V HA 0.537 4.656 4.120 -0.002 0.000 0.303 364 V C 0.287 176.226 176.094 -0.258 0.000 1.042 364 V CA -0.881 61.303 62.300 -0.193 0.000 0.872 364 V CB 1.870 33.485 31.823 -0.346 0.000 0.998 364 V HN 0.512 nan 8.190 nan 0.000 0.423 365 I N 5.153 125.584 120.570 -0.232 0.000 2.371 365 I HA 0.390 4.559 4.170 -0.002 0.000 0.290 365 I C -0.670 175.282 176.117 -0.275 0.000 1.028 365 I CA -0.177 61.033 61.300 -0.150 0.000 1.345 365 I CB 0.568 38.524 38.000 -0.074 0.000 1.407 365 I HN 0.505 nan 8.210 nan 0.000 0.501 366 Y N 4.172 124.398 120.300 -0.123 0.000 2.534 366 Y HA 0.556 5.104 4.550 -0.002 0.000 0.329 366 Y C 0.149 175.845 175.900 -0.340 0.000 1.154 366 Y CA -0.686 57.277 58.100 -0.229 0.000 1.192 366 Y CB 1.447 39.751 38.460 -0.259 0.000 1.275 366 Y HN 0.491 nan 8.280 nan 0.000 0.491 367 E N 0.741 120.695 120.200 -0.409 0.000 2.314 367 E HA 0.791 5.140 4.350 -0.002 0.000 0.272 367 E C -1.855 174.178 176.600 -0.945 0.000 0.884 367 E CA -0.966 55.057 56.400 -0.628 0.000 0.753 367 E CB 1.707 31.061 29.700 -0.575 0.000 1.213 367 E HN 0.722 nan 8.360 nan 0.000 0.432 368 A N 3.517 125.878 122.820 -0.765 0.000 2.365 368 A HA 0.466 4.784 4.320 -0.002 0.000 0.318 368 A C -1.154 176.145 177.584 -0.475 0.000 1.091 368 A CA -0.631 50.958 52.037 -0.747 0.000 0.763 368 A CB 1.756 19.971 19.000 -1.308 0.000 1.248 368 A HN 0.603 nan 8.150 nan 0.000 0.442 369 Q N 1.478 121.198 119.800 -0.132 0.000 2.307 369 Q HA 0.222 4.561 4.340 -0.002 0.000 0.262 369 Q C -1.108 174.903 176.000 0.018 0.000 0.961 369 Q CA -0.633 55.170 55.803 -0.000 0.000 0.882 369 Q CB 1.194 30.055 28.738 0.206 0.000 1.264 369 Q HN 0.788 nan 8.270 nan 0.000 0.446 370 D N 3.649 124.053 120.400 0.006 0.000 2.382 370 D HA -0.016 4.623 4.640 -0.002 0.000 0.259 370 D C 0.799 177.193 176.300 0.155 0.000 1.224 370 D CA 0.127 54.247 54.000 0.200 0.000 0.894 370 D CB 1.421 42.352 40.800 0.218 0.000 1.127 370 D HN 0.465 nan 8.370 nan 0.000 0.487 371 V N 5.041 125.039 119.914 0.141 0.000 2.490 371 V HA -0.260 3.859 4.120 -0.002 0.000 0.250 371 V C 1.499 177.530 176.094 -0.104 0.000 1.061 371 V CA 1.379 63.659 62.300 -0.035 0.000 1.064 371 V CB -0.710 31.025 31.823 -0.147 0.000 0.670 371 V HN 0.610 nan 8.190 nan 0.000 0.461 372 Y N 0.652 121.022 120.300 0.116 0.000 2.301 372 Y HA -0.056 4.493 4.550 -0.002 0.000 0.295 372 Y C 2.795 178.736 175.900 0.067 0.000 1.119 372 Y CA 1.171 59.320 58.100 0.082 0.000 1.162 372 Y CB -0.473 38.036 38.460 0.081 0.000 1.046 372 Y HN 0.369 nan 8.280 nan 0.000 0.538 373 S N -1.702 114.134 115.700 0.227 0.000 2.478 373 S HA 0.253 4.722 4.470 -0.002 0.000 0.222 373 S C 1.969 176.626 174.600 0.095 0.000 1.008 373 S CA 0.609 58.895 58.200 0.145 0.000 0.928 373 S CB -0.073 63.207 63.200 0.133 0.000 0.781 373 S HN 0.578 nan 8.310 nan 0.000 0.518 374 G N 1.157 110.009 108.800 0.087 0.000 2.179 374 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.260 374 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.260 374 G C -0.396 174.527 174.900 0.038 0.000 0.977 374 G CA 0.165 45.297 45.100 0.053 0.000 0.641 374 G HN 0.565 nan 8.290 nan 0.000 0.533 375 D N 0.184 120.609 120.400 0.040 0.000 2.423 375 D HA 0.465 5.104 4.640 -0.002 0.000 0.238 375 D C 0.748 177.026 176.300 -0.037 0.000 1.142 375 D CA 0.359 54.365 54.000 0.010 0.000 0.884 375 D CB 0.860 41.674 40.800 0.023 0.000 1.199 375 D HN 0.325 nan 8.370 nan 0.000 0.438 376 I N 1.989 122.525 120.570 -0.056 0.000 2.378 376 I HA 0.252 4.420 4.170 -0.002 0.000 0.291 376 I C -0.377 175.641 176.117 -0.165 0.000 0.992 376 I CA -0.679 60.559 61.300 -0.104 0.000 1.154 376 I CB 1.276 39.254 38.000 -0.036 0.000 1.315 376 I HN 0.091 nan 8.210 nan 0.000 0.448 377 I N 5.630 126.014 120.570 -0.310 0.000 2.330 377 I HA 0.330 4.499 4.170 -0.002 0.000 0.289 377 I C 0.203 176.131 176.117 -0.315 0.000 1.001 377 I CA 0.154 61.255 61.300 -0.332 0.000 1.193 377 I CB 1.508 39.181 38.000 -0.545 0.000 1.345 377 I HN 0.438 nan 8.210 nan 0.000 0.461 378 S N 4.022 119.609 115.700 -0.188 0.000 2.578 378 S HA 0.746 5.214 4.470 -0.002 0.000 0.301 378 S C 0.662 175.201 174.600 -0.103 0.000 1.091 378 S CA 0.165 58.276 58.200 -0.149 0.000 1.032 378 S CB 1.289 64.435 63.200 -0.090 0.000 1.064 378 S HN 1.179 nan 8.310 nan 0.000 0.508 379 G N 2.366 111.115 108.800 -0.084 0.000 2.171 379 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.238 379 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.238 379 G C -0.268 174.627 174.900 -0.008 0.000 1.039 379 G CA 0.082 45.159 45.100 -0.038 0.000 0.759 379 G HN 0.728 nan 8.290 nan 0.000 0.501 380 L N 0.975 122.189 121.223 -0.014 0.000 2.312 380 L HA 0.444 4.782 4.340 -0.002 0.000 0.287 380 L C 1.259 178.214 176.870 0.141 0.000 1.091 380 L CA -0.593 54.277 54.840 0.050 0.000 0.846 380 L CB 0.385 42.433 42.059 -0.019 0.000 1.219 380 L HN 0.212 nan 8.230 nan 0.000 0.439 381 R N 1.146 121.725 120.500 0.132 0.000 2.553 381 R HA 0.168 4.507 4.340 -0.002 0.000 0.263 381 R C 0.430 176.838 176.300 0.180 0.000 1.066 381 R CA -0.982 55.216 56.100 0.163 0.000 1.135 381 R CB 0.840 31.200 30.300 0.099 0.000 1.148 381 R HN 0.378 nan 8.270 nan 0.000 0.558 382 D N 1.513 122.032 120.400 0.199 0.000 2.172 382 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 382 D C 0.907 177.279 176.300 0.120 0.000 0.999 382 D CA 1.662 55.763 54.000 0.169 0.000 0.856 382 D CB 0.158 41.065 40.800 0.179 0.000 0.934 382 D HN 0.507 nan 8.370 nan 0.000 0.453 383 E N -0.775 119.482 120.200 0.096 0.000 2.489 383 E HA 0.074 4.422 4.350 -0.002 0.000 0.193 383 E C 0.150 176.781 176.600 0.051 0.000 1.057 383 E CA 0.126 56.562 56.400 0.060 0.000 0.866 383 E CB 0.037 29.765 29.700 0.046 0.000 0.916 383 E HN 0.010 nan 8.360 nan 0.000 0.500 384 T N 2.499 117.106 114.554 0.087 0.000 2.769 384 T HA 0.125 4.474 4.350 -0.002 0.000 0.293 384 T C 0.084 174.840 174.700 0.093 0.000 0.931 384 T CA -0.590 61.568 62.100 0.096 0.000 1.139 384 T CB 0.142 69.088 68.868 0.130 0.000 0.881 384 T HN 0.037 nan 8.240 nan 0.000 0.532 385 N N 3.628 122.340 118.700 0.021 0.000 2.475 385 N HA 0.331 5.070 4.740 -0.002 0.000 0.267 385 N C -0.417 175.117 175.510 0.042 0.000 1.169 385 N CA -0.135 52.874 53.050 -0.069 0.000 0.947 385 N CB 0.329 38.763 38.487 -0.089 0.000 1.061 385 N HN 0.609 nan 8.380 nan 0.000 0.466 386 F N -1.282 118.683 119.950 0.024 0.000 2.611 386 F HA 0.696 5.222 4.527 -0.002 0.000 0.324 386 F C -0.238 175.561 175.800 -0.002 0.000 1.061 386 F CA -0.994 57.038 58.000 0.053 0.000 0.954 386 F CB 1.130 40.228 39.000 0.163 0.000 1.301 386 F HN 0.012 nan 8.300 nan 0.000 0.482 387 T N 2.275 117.015 114.554 0.310 0.000 2.841 387 T HA 0.606 4.954 4.350 -0.002 0.000 0.285 387 T C -0.951 173.820 174.700 0.118 0.000 0.991 387 T CA -0.650 61.511 62.100 0.102 0.000 0.966 387 T CB 1.425 70.339 68.868 0.077 0.000 0.962 387 T HN 0.836 nan 8.240 nan 0.000 0.438 388 V N 1.569 121.466 119.914 -0.029 0.000 2.555 388 V HA 0.716 4.834 4.120 -0.002 0.000 0.302 388 V C -0.452 175.614 176.094 -0.048 0.000 1.038 388 V CA -1.100 61.149 62.300 -0.085 0.000 0.887 388 V CB 1.335 32.910 31.823 -0.412 0.000 0.991 388 V HN 0.851 nan 8.190 nan 0.000 0.434 389 I N 5.316 125.884 120.570 -0.002 0.000 2.304 389 I HA 0.478 4.646 4.170 -0.002 0.000 0.291 389 I C -0.505 175.642 176.117 0.050 0.000 1.018 389 I CA -0.169 61.140 61.300 0.015 0.000 1.260 389 I CB 1.080 39.089 38.000 0.015 0.000 1.390 389 I HN 0.540 nan 8.210 nan 0.000 0.475 390 I N 6.008 126.626 120.570 0.080 0.000 2.389 390 I HA 0.330 4.498 4.170 -0.002 0.000 0.288 390 I C -0.180 175.984 176.117 0.078 0.000 0.999 390 I CA -0.800 60.554 61.300 0.090 0.000 1.129 390 I CB 1.030 39.088 38.000 0.097 0.000 1.288 390 I HN 0.469 nan 8.210 nan 0.000 0.444 391 N N 6.967 125.698 118.700 0.052 0.000 2.482 391 N HA 0.257 4.995 4.740 -0.002 0.000 0.260 391 N C -2.477 173.037 175.510 0.007 0.000 1.236 391 N CA -1.595 51.469 53.050 0.023 0.000 0.938 391 N CB 0.209 38.694 38.487 -0.004 0.000 1.128 391 N HN 0.256 nan 8.380 nan 0.000 0.448 392 P HA -0.024 nan 4.420 nan 0.000 0.264 392 P C 0.086 177.350 177.300 -0.060 0.000 1.193 392 P CA 0.384 63.466 63.100 -0.029 0.000 0.763 392 P CB 0.210 31.897 31.700 -0.022 0.000 0.810 393 S N 0.371 116.051 115.700 -0.033 0.000 3.581 393 S HA -0.142 4.326 4.470 -0.002 0.000 0.354 393 S C 0.492 175.092 174.600 0.001 0.000 1.059 393 S CA 0.653 58.860 58.200 0.012 0.000 1.060 393 S CB -2.413 60.622 63.200 -0.274 0.000 0.908 393 S HN 0.877 nan 8.310 nan 0.000 0.475 394 G N -0.771 108.096 108.800 0.112 0.000 3.015 394 G HA2 0.846 4.805 3.960 -0.002 0.000 0.281 394 G HA3 0.846 4.805 3.960 -0.002 0.000 0.281 394 G C -0.465 174.617 174.900 0.304 0.000 1.386 394 G CA -0.301 44.880 45.100 0.134 0.000 0.959 394 G HN 1.656 nan 8.290 nan 0.000 0.522 395 V N -3.042 117.014 119.914 0.236 0.000 3.040 395 V HA 0.876 4.995 4.120 -0.002 0.000 0.312 395 V C -0.880 175.370 176.094 0.260 0.000 1.115 395 V CA -1.042 61.436 62.300 0.296 0.000 0.998 395 V CB 1.596 33.591 31.823 0.287 0.000 1.042 395 V HN 0.653 nan 8.190 nan 0.000 0.433 396 V N 3.785 123.876 119.914 0.295 0.000 2.495 396 V HA 0.589 4.708 4.120 -0.002 0.000 0.298 396 V C -0.187 176.117 176.094 0.349 0.000 1.031 396 V CA -0.339 62.144 62.300 0.305 0.000 0.871 396 V CB 1.600 33.535 31.823 0.185 0.000 0.988 396 V HN 1.022 nan 8.190 nan 0.000 0.432 397 M N 4.747 124.561 119.600 0.356 0.000 2.321 397 M HA 0.544 5.022 4.480 -0.002 0.000 0.315 397 M C -2.158 174.431 176.300 0.481 0.000 1.052 397 M CA -0.381 55.096 55.300 0.296 0.000 0.936 397 M CB 1.788 34.484 32.600 0.160 0.000 1.639 397 M HN 0.642 nan 8.290 nan 0.000 0.433 398 W N 3.937 125.336 121.300 0.165 0.000 2.587 398 W HA 0.332 4.990 4.660 -0.002 0.000 0.324 398 W C -1.191 175.418 176.519 0.151 0.000 1.040 398 W CA -0.954 56.472 57.345 0.135 0.000 1.222 398 W CB 0.752 30.277 29.460 0.108 0.000 1.381 398 W HN 0.471 nan 8.180 nan 0.000 0.483 399 Y N 5.052 125.486 120.300 0.224 0.000 2.425 399 Y HA 0.513 5.061 4.550 -0.002 0.000 0.347 399 Y C -1.091 174.922 175.900 0.188 0.000 0.976 399 Y CA -0.827 57.388 58.100 0.192 0.000 1.190 399 Y CB 0.307 38.863 38.460 0.160 0.000 1.136 399 Y HN 0.271 nan 8.280 nan 0.000 0.517 400 L N 8.933 130.035 121.223 -0.201 0.000 2.329 400 L HA 0.601 4.939 4.340 -0.002 0.000 0.279 400 L C -1.656 175.087 176.870 -0.211 0.000 1.014 400 L CA -0.710 53.974 54.840 -0.261 0.000 0.814 400 L CB 0.914 42.870 42.059 -0.172 0.000 1.257 400 L HN 0.614 nan 8.230 nan 0.000 0.424 401 Y N 2.164 122.367 120.300 -0.163 0.000 2.581 401 Y HA 0.765 5.314 4.550 -0.002 0.000 0.337 401 Y C -2.938 172.965 175.900 0.005 0.000 1.108 401 Y CA -2.983 55.066 58.100 -0.086 0.000 1.033 401 Y CB 0.592 38.937 38.460 -0.191 0.000 1.318 401 Y HN 0.392 nan 8.280 nan 0.000 0.459 402 P HA 0.291 nan 4.420 nan 0.000 0.276 402 P C 0.396 177.698 177.300 0.004 0.000 1.230 402 P CA -0.218 62.793 63.100 -0.148 0.000 0.776 402 P CB 1.215 32.807 31.700 -0.179 0.000 0.888 403 I N -0.653 119.878 120.570 -0.066 0.000 3.194 403 I HA 0.403 4.572 4.170 -0.002 0.000 0.271 403 I C 0.557 176.657 176.117 -0.029 0.000 1.150 403 I CA 0.549 61.852 61.300 0.005 0.000 1.440 403 I CB -0.026 37.978 38.000 0.007 0.000 1.276 403 I HN 0.146 nan 8.210 nan 0.000 0.457 404 K N 0.000 120.357 120.400 -0.072 0.000 2.780 404 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 404 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 404 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543