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 3h54_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 0.000 176.967 176.870 0.161 0.000 1.165 18 L CA 0.000 54.961 54.840 0.202 0.000 0.813 18 L CB 0.000 42.211 42.059 0.254 0.000 0.961 19 D N 2.531 123.007 120.400 0.126 0.000 2.801 19 D HA 0.213 4.852 4.640 -0.001 0.000 0.232 19 D C 0.533 176.890 176.300 0.094 0.000 1.128 19 D CA 0.313 54.373 54.000 0.100 0.000 1.003 19 D CB 0.137 40.982 40.800 0.076 0.000 1.110 19 D HN 0.564 nan 8.370 nan 0.000 0.477 20 N N 0.362 119.127 118.700 0.109 0.000 2.200 20 N HA 0.152 4.891 4.740 -0.001 0.000 0.224 20 N C 1.340 176.909 175.510 0.098 0.000 1.179 20 N CA 0.126 53.237 53.050 0.102 0.000 0.877 20 N CB 0.391 38.950 38.487 0.119 0.000 1.072 20 N HN 0.182 nan 8.380 nan 0.000 0.519 21 G N 0.043 108.900 108.800 0.094 0.000 2.179 21 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 21 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 21 G C -0.350 174.615 174.900 0.109 0.000 0.977 21 G CA 0.621 45.774 45.100 0.089 0.000 0.641 21 G HN 0.354 nan 8.290 nan 0.000 0.533 22 L N 0.093 121.396 121.223 0.134 0.000 2.334 22 L HA 0.685 5.024 4.340 -0.001 0.000 0.272 22 L C 1.398 178.385 176.870 0.195 0.000 1.020 22 L CA -1.168 53.773 54.840 0.168 0.000 0.812 22 L CB 1.438 43.611 42.059 0.190 0.000 1.264 22 L HN 0.156 nan 8.230 nan 0.000 0.439 23 L N 1.881 123.243 121.223 0.233 0.000 3.660 23 L HA -0.245 4.095 4.340 -0.001 0.000 0.440 23 L C 1.027 178.136 176.870 0.398 0.000 1.262 23 L CA -0.207 54.822 54.840 0.315 0.000 0.837 23 L CB -1.019 41.253 42.059 0.356 0.000 1.689 23 L HN 0.820 nan 8.230 nan 0.000 0.890 24 Q N -0.390 119.567 119.800 0.261 0.000 2.364 24 Q HA -0.031 4.308 4.340 -0.001 0.000 0.209 24 Q C 1.294 177.528 176.000 0.390 0.000 0.977 24 Q CA 1.667 57.613 55.803 0.238 0.000 0.885 24 Q CB -0.083 28.739 28.738 0.140 0.000 0.941 24 Q HN 0.849 nan 8.270 nan 0.000 0.464 25 T N -2.958 111.797 114.554 0.335 0.000 2.916 25 T HA 0.580 4.929 4.350 -0.001 0.000 0.292 25 T C -2.873 171.679 174.700 -0.247 0.000 1.064 25 T CA -2.550 59.627 62.100 0.129 0.000 1.011 25 T CB 2.301 71.156 68.868 -0.021 0.000 1.152 25 T HN -0.285 nan 8.240 nan 0.000 0.510 26 P HA 0.241 nan 4.420 nan 0.000 0.268 26 P C -2.444 174.579 177.300 -0.461 0.000 1.205 26 P CA -1.081 61.289 63.100 -1.216 0.000 0.771 26 P CB -0.496 30.533 31.700 -1.117 0.000 0.858 27 P HA 0.120 nan 4.420 nan 0.000 0.271 27 P C -0.679 176.599 177.300 -0.037 0.000 1.216 27 P CA 0.623 63.675 63.100 -0.079 0.000 0.771 27 P CB 0.467 32.056 31.700 -0.185 0.000 0.864 28 M N 2.128 121.777 119.600 0.082 0.000 2.393 28 M HA 0.696 5.175 4.480 -0.001 0.000 0.316 28 M C 0.547 177.027 176.300 0.301 0.000 1.087 28 M CA 0.018 55.340 55.300 0.036 0.000 0.937 28 M CB 2.646 35.054 32.600 -0.321 0.000 1.668 28 M HN 0.643 nan 8.290 nan 0.000 0.438 29 G N 1.577 110.666 108.800 0.482 0.000 2.452 29 G HA2 0.295 4.254 3.960 -0.001 0.000 0.224 29 G HA3 0.295 4.254 3.960 -0.001 0.000 0.224 29 G C -2.892 172.274 174.900 0.442 0.000 1.208 29 G CA -0.721 44.689 45.100 0.517 0.000 0.946 29 G HN 0.740 nan 8.290 nan 0.000 0.481 30 W N 0.201 121.595 121.300 0.156 0.000 3.129 30 W HA 0.797 5.456 4.660 -0.002 0.000 0.333 30 W C -1.727 174.879 176.519 0.145 0.000 1.141 30 W CA -0.853 56.532 57.345 0.066 0.000 1.224 30 W CB 1.661 31.095 29.460 -0.043 0.000 1.393 30 W HN 0.516 nan 8.180 nan 0.000 0.499 31 L N 5.478 126.415 121.223 -0.476 0.000 2.386 31 L HA 0.598 4.938 4.340 -0.001 0.000 0.271 31 L C 0.916 177.211 176.870 -0.959 0.000 0.993 31 L CA -0.230 54.377 54.840 -0.389 0.000 0.819 31 L CB 2.308 44.304 42.059 -0.105 0.000 1.294 31 L HN 0.782 nan 8.230 nan 0.000 0.414 32 A N 5.077 127.565 122.820 -0.553 0.000 2.015 32 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 32 A C 1.729 179.296 177.584 -0.028 0.000 1.163 32 A CA 0.919 52.725 52.037 -0.385 0.000 0.646 32 A CB -0.499 18.660 19.000 0.266 0.000 0.806 32 A HN 1.001 nan 8.150 nan 0.000 0.448 33 W N 0.841 122.070 121.300 -0.119 0.000 2.353 33 W HA -0.163 4.496 4.660 -0.001 0.000 0.319 33 W C 1.990 178.483 176.519 -0.043 0.000 1.207 33 W CA 2.030 59.354 57.345 -0.035 0.000 1.291 33 W CB -0.195 29.251 29.460 -0.023 0.000 1.159 33 W HN 0.436 nan 8.180 nan 0.000 0.478 34 E N 0.862 120.977 120.200 -0.142 0.000 2.085 34 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 34 E C 2.138 178.536 176.600 -0.335 0.000 0.994 34 E CA 1.729 57.987 56.400 -0.237 0.000 0.801 34 E CB -0.288 29.363 29.700 -0.081 0.000 0.743 34 E HN 0.118 nan 8.360 nan 0.000 0.453 35 R N -0.986 119.307 120.500 -0.344 0.000 2.112 35 R HA 0.024 4.363 4.340 -0.001 0.000 0.216 35 R C 1.801 177.686 176.300 -0.692 0.000 1.080 35 R CA 1.106 56.894 56.100 -0.521 0.000 0.996 35 R CB -0.378 29.515 30.300 -0.679 0.000 0.902 35 R HN 0.133 nan 8.270 nan 0.000 0.449 36 F N 0.243 120.076 119.950 -0.195 0.000 2.727 36 F HA 0.383 4.909 4.527 -0.002 0.000 0.302 36 F C 0.918 176.565 175.800 -0.254 0.000 1.107 36 F CA -0.373 57.537 58.000 -0.151 0.000 1.277 36 F CB 0.296 39.262 39.000 -0.057 0.000 1.079 36 F HN -0.194 nan 8.300 nan 0.000 0.594 37 R N -0.292 119.963 120.500 -0.409 0.000 3.750 37 R HA -0.346 3.993 4.340 -0.001 0.000 0.495 37 R C 0.664 176.773 176.300 -0.319 0.000 0.241 37 R CA 1.443 56.973 56.100 -0.949 0.000 1.551 37 R CB -1.915 27.899 30.300 -0.811 0.000 0.956 37 R HN 0.303 nan 8.270 nan 0.000 0.584 38 c N 2.944 121.458 118.600 -0.143 0.000 2.352 38 c HA 0.222 4.791 4.570 -0.001 0.000 0.321 38 c C 0.287 174.454 174.090 0.128 0.000 1.407 38 c CA -0.568 55.860 56.329 0.164 0.000 1.783 38 c CB -2.050 40.651 42.510 0.318 0.000 2.698 38 c HN 0.363 nan 8.230 nan 0.000 0.555 39 N N 1.765 120.517 118.700 0.087 0.000 2.400 39 N HA 0.125 4.864 4.740 -0.001 0.000 0.267 39 N C 0.823 176.401 175.510 0.114 0.000 1.208 39 N CA -0.001 53.102 53.050 0.089 0.000 0.951 39 N CB 0.213 38.749 38.487 0.083 0.000 1.227 39 N HN 0.724 nan 8.380 nan 0.000 0.488 40 I N -0.481 120.164 120.570 0.125 0.000 4.018 40 I HA 0.336 4.506 4.170 -0.001 0.000 0.337 40 I C 0.418 176.591 176.117 0.095 0.000 1.327 40 I CA -0.384 60.999 61.300 0.138 0.000 1.100 40 I CB -0.090 38.030 38.000 0.200 0.000 1.025 40 I HN 0.119 nan 8.210 nan 0.000 0.396 41 N N 1.731 120.474 118.700 0.072 0.000 2.819 41 N HA 0.100 4.839 4.740 -0.001 0.000 0.284 41 N C 0.739 176.269 175.510 0.033 0.000 1.196 41 N CA 0.008 53.087 53.050 0.048 0.000 1.114 41 N CB -0.044 38.467 38.487 0.039 0.000 1.437 41 N HN 0.352 nan 8.380 nan 0.000 0.518 42 c N 0.726 119.343 118.600 0.028 0.000 2.464 42 c HA 0.002 4.571 4.570 -0.001 0.000 0.278 42 c C 1.877 175.969 174.090 0.003 0.000 1.375 42 c CA 0.002 56.335 56.329 0.007 0.000 1.761 42 c CB -0.359 42.147 42.510 -0.006 0.000 1.944 42 c HN 0.600 nan 8.230 nan 0.000 0.509 43 D N 1.081 121.487 120.400 0.009 0.000 2.104 43 D HA -0.121 4.518 4.640 -0.001 0.000 0.194 43 D C 2.072 178.374 176.300 0.004 0.000 0.994 43 D CA 1.342 55.345 54.000 0.006 0.000 0.830 43 D CB -0.377 40.428 40.800 0.009 0.000 0.959 43 D HN 0.606 nan 8.370 nan 0.000 0.452 44 E N -0.659 119.546 120.200 0.008 0.000 2.340 44 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 44 E C 0.043 176.647 176.600 0.007 0.000 0.996 44 E CA 0.350 56.754 56.400 0.007 0.000 0.869 44 E CB 0.518 30.223 29.700 0.008 0.000 0.835 44 E HN 0.023 nan 8.360 nan 0.000 0.493 45 D N -0.195 120.210 120.400 0.010 0.000 2.772 45 D HA 0.085 4.724 4.640 -0.001 0.000 0.326 45 D C -1.989 174.313 176.300 0.003 0.000 1.207 45 D CA -1.873 52.135 54.000 0.013 0.000 0.777 45 D CB 0.793 41.608 40.800 0.025 0.000 1.169 45 D HN -0.120 nan 8.370 nan 0.000 0.506 46 P HA -0.102 nan 4.420 nan 0.000 0.223 46 P C 1.227 178.498 177.300 -0.048 0.000 1.151 46 P CA 0.584 63.667 63.100 -0.029 0.000 0.787 46 P CB 0.674 32.357 31.700 -0.029 0.000 0.788 47 K N -0.345 120.038 120.400 -0.029 0.000 2.305 47 K HA 0.076 4.395 4.320 -0.001 0.000 0.199 47 K C 1.452 178.026 176.600 -0.045 0.000 1.047 47 K CA 0.752 57.016 56.287 -0.040 0.000 0.976 47 K CB -0.120 32.375 32.500 -0.008 0.000 0.765 47 K HN 0.023 nan 8.250 nan 0.000 0.474 48 N N -0.768 117.936 118.700 0.007 0.000 2.181 48 N HA 0.035 4.774 4.740 -0.001 0.000 0.207 48 N C 0.025 175.566 175.510 0.053 0.000 1.182 48 N CA 0.159 53.267 53.050 0.096 0.000 0.893 48 N CB 0.201 38.837 38.487 0.249 0.000 1.032 48 N HN 0.223 nan 8.380 nan 0.000 0.513 49 c N 1.041 119.636 118.600 -0.009 0.000 2.700 49 c HA 0.358 4.927 4.570 -0.001 0.000 0.397 49 c C 1.024 175.074 174.090 -0.068 0.000 1.301 49 c CA -1.221 55.108 56.329 -0.000 0.000 2.219 49 c CB -0.126 42.387 42.510 0.004 0.000 2.699 49 c HN 0.119 nan 8.230 nan 0.000 0.669 50 I N 4.244 124.832 120.570 0.029 0.000 2.471 50 I HA 0.241 4.410 4.170 -0.001 0.000 0.294 50 I C 0.871 176.993 176.117 0.007 0.000 1.123 50 I CA 1.295 62.654 61.300 0.098 0.000 1.336 50 I CB -1.286 36.898 38.000 0.307 0.000 1.430 50 I HN 1.042 nan 8.210 nan 0.000 0.533 51 S N 3.762 119.344 115.700 -0.198 0.000 2.596 51 S HA 0.363 4.832 4.470 -0.001 0.000 0.270 51 S C 0.705 175.023 174.600 -0.470 0.000 1.155 51 S CA -0.728 57.146 58.200 -0.543 0.000 0.827 51 S CB 1.947 64.958 63.200 -0.315 0.000 1.130 51 S HN 0.617 nan 8.310 nan 0.000 0.467 52 E N 0.601 120.410 120.200 -0.652 0.000 2.160 52 E HA -0.284 4.065 4.350 -0.001 0.000 0.195 52 E C 1.716 178.279 176.600 -0.062 0.000 0.991 52 E CA 1.314 57.631 56.400 -0.138 0.000 0.810 52 E CB -0.351 29.338 29.700 -0.019 0.000 0.742 52 E HN 0.719 nan 8.360 nan 0.000 0.466 53 Q N 0.525 120.233 119.800 -0.154 0.000 2.061 53 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 53 Q C 2.330 178.204 176.000 -0.210 0.000 0.984 53 Q CA 1.553 57.260 55.803 -0.161 0.000 0.846 53 Q CB -0.125 28.523 28.738 -0.150 0.000 0.902 53 Q HN 0.427 nan 8.270 nan 0.000 0.421 54 L N 0.150 121.194 121.223 -0.298 0.000 2.012 54 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 54 L C 1.972 178.517 176.870 -0.541 0.000 1.073 54 L CA 1.841 56.379 54.840 -0.504 0.000 0.748 54 L CB -0.589 41.030 42.059 -0.733 0.000 0.891 54 L HN 0.241 nan 8.230 nan 0.000 0.431 55 F N -1.317 118.507 119.950 -0.210 0.000 2.206 55 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 55 F C 2.356 178.046 175.800 -0.183 0.000 1.090 55 F CA 1.297 59.192 58.000 -0.176 0.000 1.323 55 F CB -0.602 38.393 39.000 -0.009 0.000 1.028 55 F HN 0.031 nan 8.300 nan 0.000 0.492 56 M N -0.246 119.335 119.600 -0.031 0.000 2.099 56 M HA -0.198 4.281 4.480 -0.001 0.000 0.262 56 M C 2.081 178.340 176.300 -0.069 0.000 1.067 56 M CA 1.707 56.933 55.300 -0.123 0.000 1.124 56 M CB -0.500 31.872 32.600 -0.381 0.000 1.353 56 M HN 0.118 nan 8.290 nan 0.000 0.410 57 E N -0.100 120.012 120.200 -0.146 0.000 2.077 57 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 57 E C 2.063 178.548 176.600 -0.191 0.000 0.989 57 E CA 1.136 57.450 56.400 -0.144 0.000 0.800 57 E CB -0.057 29.539 29.700 -0.174 0.000 0.746 57 E HN 0.423 nan 8.360 nan 0.000 0.452 58 M N 0.280 119.676 119.600 -0.341 0.000 2.132 58 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 58 M C 2.484 178.587 176.300 -0.329 0.000 1.065 58 M CA 1.202 56.189 55.300 -0.521 0.000 1.122 58 M CB -1.103 30.854 32.600 -1.071 0.000 1.365 58 M HN 0.106 nan 8.290 nan 0.000 0.411 59 A N 0.642 123.361 122.820 -0.167 0.000 1.883 59 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 59 A C 1.905 179.491 177.584 0.003 0.000 1.186 59 A CA 2.082 54.102 52.037 -0.029 0.000 0.624 59 A CB -0.815 18.252 19.000 0.111 0.000 0.822 59 A HN 0.421 nan 8.150 nan 0.000 0.444 60 D N -0.496 119.927 120.400 0.037 0.000 2.104 60 D HA -0.147 4.493 4.640 -0.001 0.000 0.194 60 D C 2.174 178.489 176.300 0.025 0.000 0.994 60 D CA 1.056 55.080 54.000 0.040 0.000 0.830 60 D CB -0.351 40.483 40.800 0.056 0.000 0.959 60 D HN 0.289 nan 8.370 nan 0.000 0.452 61 R N 0.160 120.662 120.500 0.002 0.000 2.091 61 R HA -0.036 4.304 4.340 -0.001 0.000 0.238 61 R C 2.443 178.877 176.300 0.224 0.000 1.136 61 R CA 0.715 56.859 56.100 0.073 0.000 0.959 61 R CB -0.612 29.692 30.300 0.008 0.000 0.856 61 R HN 0.349 nan 8.270 nan 0.000 0.437 62 M N -0.073 119.607 119.600 0.133 0.000 2.159 62 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 62 M C 2.449 178.877 176.300 0.214 0.000 1.063 62 M CA 1.808 57.260 55.300 0.253 0.000 1.110 62 M CB -0.352 32.290 32.600 0.071 0.000 1.374 62 M HN 0.161 nan 8.290 nan 0.000 0.411 63 A N -0.206 122.673 122.820 0.097 0.000 1.929 63 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 63 A C 1.980 179.586 177.584 0.035 0.000 1.176 63 A CA 1.363 53.428 52.037 0.046 0.000 0.628 63 A CB -0.433 18.561 19.000 -0.009 0.000 0.816 63 A HN 0.551 nan 8.150 nan 0.000 0.444 64 Q N -0.977 118.848 119.800 0.042 0.000 2.297 64 Q HA -0.031 4.309 4.340 -0.001 0.000 0.203 64 Q C 0.266 176.256 176.000 -0.016 0.000 0.931 64 Q CA 0.936 56.745 55.803 0.011 0.000 0.885 64 Q CB 0.196 28.941 28.738 0.012 0.000 0.991 64 Q HN 0.488 nan 8.270 nan 0.000 0.498 65 D N -0.926 119.469 120.400 -0.007 0.000 2.358 65 D HA 0.162 4.802 4.640 -0.001 0.000 0.224 65 D C 0.746 176.813 176.300 -0.387 0.000 1.123 65 D CA 0.607 54.517 54.000 -0.149 0.000 0.833 65 D CB 0.738 41.499 40.800 -0.064 0.000 0.946 65 D HN 0.355 nan 8.370 nan 0.000 0.505 66 G N 0.109 108.774 108.800 -0.224 0.000 2.195 66 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.246 66 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.246 66 G C 1.132 175.946 174.900 -0.143 0.000 0.984 66 G CA 0.166 45.135 45.100 -0.219 0.000 0.633 66 G HN 0.357 nan 8.290 nan 0.000 0.525 67 W N 0.425 121.749 121.300 0.040 0.000 2.333 67 W HA -0.014 4.645 4.660 -0.002 0.000 0.316 67 W C 2.756 179.396 176.519 0.203 0.000 1.215 67 W CA 1.712 59.120 57.345 0.106 0.000 1.278 67 W CB -0.402 29.055 29.460 -0.006 0.000 1.154 67 W HN 0.313 nan 8.180 nan 0.000 0.486 68 R N 0.697 121.397 120.500 0.332 0.000 2.096 68 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 68 R C 1.406 177.786 176.300 0.133 0.000 1.127 68 R CA 2.041 58.266 56.100 0.208 0.000 0.968 68 R CB -0.579 29.793 30.300 0.120 0.000 0.861 68 R HN 0.106 nan 8.270 nan 0.000 0.440 69 D N 0.077 120.532 120.400 0.093 0.000 2.219 69 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 69 D C 1.616 177.942 176.300 0.043 0.000 0.970 69 D CA 0.844 54.869 54.000 0.041 0.000 0.851 69 D CB 0.057 40.859 40.800 0.005 0.000 0.943 69 D HN 0.226 nan 8.370 nan 0.000 0.488 70 M N -1.033 118.624 119.600 0.095 0.000 2.541 70 M HA 0.186 4.665 4.480 -0.001 0.000 0.252 70 M C 1.427 177.746 176.300 0.030 0.000 1.125 70 M CA 0.495 55.847 55.300 0.087 0.000 1.091 70 M CB 0.134 32.838 32.600 0.174 0.000 1.420 70 M HN 0.191 nan 8.290 nan 0.000 0.486 71 G N -0.802 108.030 108.800 0.052 0.000 2.260 71 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.179 71 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.179 71 G C -0.324 174.544 174.900 -0.054 0.000 1.002 71 G CA -0.678 44.393 45.100 -0.049 0.000 0.677 71 G HN 0.403 nan 8.290 nan 0.000 0.486 72 Y N 2.858 123.250 120.300 0.154 0.000 2.640 72 Y HA 0.368 4.918 4.550 -0.001 0.000 0.355 72 Y C 2.004 177.985 175.900 0.134 0.000 1.088 72 Y CA 0.930 59.138 58.100 0.181 0.000 1.443 72 Y CB 0.635 39.247 38.460 0.254 0.000 1.224 72 Y HN 0.234 nan 8.280 nan 0.000 0.516 73 T N -1.556 113.107 114.554 0.181 0.000 3.000 73 T HA 0.123 4.472 4.350 -0.001 0.000 0.248 73 T C 0.028 174.691 174.700 -0.062 0.000 1.034 73 T CA -0.025 62.080 62.100 0.007 0.000 1.060 73 T CB -0.169 68.609 68.868 -0.149 0.000 0.983 73 T HN 0.206 nan 8.240 nan 0.000 0.482 74 Y N 1.821 122.222 120.300 0.169 0.000 2.319 74 Y HA 0.554 5.103 4.550 -0.002 0.000 0.328 74 Y C 0.171 176.207 175.900 0.226 0.000 1.133 74 Y CA -1.480 56.723 58.100 0.171 0.000 1.265 74 Y CB 0.869 39.421 38.460 0.153 0.000 1.218 74 Y HN 0.094 nan 8.280 nan 0.000 0.508 75 L N 5.820 127.257 121.223 0.356 0.000 2.388 75 L HA 0.477 4.816 4.340 -0.001 0.000 0.267 75 L C -1.633 175.471 176.870 0.391 0.000 0.995 75 L CA -0.493 54.586 54.840 0.398 0.000 0.864 75 L CB 0.435 42.638 42.059 0.240 0.000 1.216 75 L HN 0.715 nan 8.230 nan 0.000 0.430 76 N N 5.712 124.697 118.700 0.474 0.000 2.424 76 N HA 0.465 5.204 4.740 -0.001 0.000 0.271 76 N C -0.144 175.558 175.510 0.320 0.000 0.985 76 N CA -0.356 52.866 53.050 0.287 0.000 0.921 76 N CB 2.047 40.659 38.487 0.209 0.000 1.149 76 N HN 0.507 nan 8.380 nan 0.000 0.492 77 I N 0.971 121.554 120.570 0.023 0.000 2.588 77 I HA 0.017 4.186 4.170 -0.001 0.000 0.283 77 I C 0.970 177.167 176.117 0.133 0.000 1.119 77 I CA 0.258 61.529 61.300 -0.049 0.000 1.419 77 I CB 0.479 38.152 38.000 -0.545 0.000 1.394 77 I HN 0.475 nan 8.210 nan 0.000 0.562 78 D N 3.386 123.947 120.400 0.268 0.000 2.577 78 D HA 0.149 4.789 4.640 -0.001 0.000 0.248 78 D C -0.333 175.944 176.300 -0.039 0.000 1.181 78 D CA -0.395 53.681 54.000 0.127 0.000 1.083 78 D CB 0.622 41.524 40.800 0.170 0.000 1.198 78 D HN 0.474 nan 8.370 nan 0.000 0.626 79 D N -1.048 118.983 120.400 -0.614 0.000 2.362 79 D HA 0.054 4.693 4.640 -0.001 0.000 0.238 79 D C 0.007 176.231 176.300 -0.127 0.000 1.212 79 D CA 0.139 53.750 54.000 -0.648 0.000 0.902 79 D CB 0.428 40.721 40.800 -0.845 0.000 1.180 79 D HN 0.579 nan 8.370 nan 0.000 0.445 80 c N 1.163 119.464 118.600 -0.498 0.000 4.550 80 c HA -0.113 4.456 4.570 -0.001 0.000 0.282 80 c C 1.545 175.452 174.090 -0.304 0.000 1.290 80 c CA 0.062 55.826 56.329 -0.941 0.000 1.964 80 c CB -2.568 39.764 42.510 -0.296 0.000 1.284 80 c HN 0.777 nan 8.230 nan 0.000 0.758 81 W N 0.050 121.224 121.300 -0.208 0.000 2.872 81 W HA 0.481 5.139 4.660 -0.002 0.000 0.266 81 W C 0.500 176.971 176.519 -0.081 0.000 1.276 81 W CA -0.181 57.121 57.345 -0.071 0.000 1.471 81 W CB -0.633 28.695 29.460 -0.220 0.000 1.071 81 W HN 0.366 nan 8.180 nan 0.000 0.619 82 I N 2.431 122.529 120.570 -0.787 0.000 2.556 82 I HA 0.180 4.350 4.170 -0.001 0.000 0.284 82 I C 1.812 177.894 176.117 -0.059 0.000 1.114 82 I CA 0.632 61.515 61.300 -0.695 0.000 1.418 82 I CB 1.112 38.689 38.000 -0.706 0.000 1.394 82 I HN 0.007 nan 8.210 nan 0.000 0.552 83 G N 4.047 112.837 108.800 -0.017 0.000 2.417 83 G HA2 0.456 4.415 3.960 -0.001 0.000 0.212 83 G HA3 0.456 4.415 3.960 -0.001 0.000 0.212 83 G C 0.552 175.479 174.900 0.046 0.000 1.187 83 G CA 0.762 45.909 45.100 0.079 0.000 0.804 83 G HN 0.882 nan 8.290 nan 0.000 0.534 84 G N -1.298 107.512 108.800 0.016 0.000 2.348 84 G HA2 0.484 4.443 3.960 -0.001 0.000 0.296 84 G HA3 0.484 4.443 3.960 -0.001 0.000 0.296 84 G C -1.581 173.324 174.900 0.009 0.000 1.258 84 G CA -1.026 44.079 45.100 0.008 0.000 0.868 84 G HN 0.305 nan 8.290 nan 0.000 0.488 85 R N 0.651 121.155 120.500 0.006 0.000 2.514 85 R HA 0.463 4.802 4.340 -0.001 0.000 0.301 85 R C -0.392 175.917 176.300 0.016 0.000 0.962 85 R CA -0.684 55.419 56.100 0.007 0.000 0.882 85 R CB 1.667 31.955 30.300 -0.021 0.000 1.143 85 R HN 0.778 nan 8.270 nan 0.000 0.452 86 D N 1.809 122.227 120.400 0.029 0.000 2.398 86 D HA 0.033 4.672 4.640 -0.001 0.000 0.264 86 D C 0.937 177.244 176.300 0.011 0.000 1.263 86 D CA -0.298 53.720 54.000 0.029 0.000 1.037 86 D CB 0.226 41.055 40.800 0.049 0.000 1.101 86 D HN 0.416 nan 8.370 nan 0.000 0.551 87 A N -0.673 122.154 122.820 0.011 0.000 2.070 87 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 87 A C 2.042 179.622 177.584 -0.006 0.000 1.159 87 A CA 1.537 53.575 52.037 0.002 0.000 0.656 87 A CB -0.649 18.354 19.000 0.005 0.000 0.800 87 A HN 0.430 nan 8.150 nan 0.000 0.453 88 S N -2.095 113.602 115.700 -0.006 0.000 2.556 88 S HA 0.382 4.851 4.470 -0.001 0.000 0.216 88 S C 1.356 175.936 174.600 -0.034 0.000 0.970 88 S CA 0.701 58.890 58.200 -0.018 0.000 0.912 88 S CB 0.317 63.508 63.200 -0.015 0.000 0.790 88 S HN 1.558 nan 8.310 nan 0.000 0.504 89 G N 2.152 110.933 108.800 -0.031 0.000 2.157 89 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 89 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 89 G C 0.121 174.984 174.900 -0.061 0.000 0.979 89 G CA -0.130 44.941 45.100 -0.048 0.000 0.650 89 G HN 0.485 nan 8.290 nan 0.000 0.529 90 R N 0.572 121.045 120.500 -0.045 0.000 2.347 90 R HA 0.520 4.859 4.340 -0.001 0.000 0.304 90 R C 0.998 177.302 176.300 0.005 0.000 1.072 90 R CA -0.635 55.431 56.100 -0.056 0.000 0.980 90 R CB 0.082 30.369 30.300 -0.023 0.000 0.986 90 R HN 0.281 nan 8.270 nan 0.000 0.448 91 L N 5.971 127.180 121.223 -0.023 0.000 2.543 91 L HA 0.023 4.363 4.340 -0.001 0.000 0.285 91 L C 0.465 177.540 176.870 0.342 0.000 1.236 91 L CA 0.772 55.674 54.840 0.103 0.000 0.871 91 L CB 0.301 42.438 42.059 0.130 0.000 1.121 91 L HN 0.648 nan 8.230 nan 0.000 0.501 92 M N 3.080 122.852 119.600 0.287 0.000 2.501 92 M HA 0.619 5.098 4.480 -0.001 0.000 0.293 92 M C -2.844 173.595 176.300 0.231 0.000 1.192 92 M CA -2.113 53.395 55.300 0.346 0.000 0.886 92 M CB 2.361 35.089 32.600 0.213 0.000 1.710 92 M HN 0.093 nan 8.290 nan 0.000 0.457 93 P HA 0.049 nan 4.420 nan 0.000 0.274 93 P C -0.915 176.476 177.300 0.152 0.000 1.256 93 P CA -0.005 63.187 63.100 0.153 0.000 0.795 93 P CB 0.496 32.158 31.700 -0.063 0.000 1.038 94 D N 1.583 122.125 120.400 0.236 0.000 2.412 94 D HA -0.017 4.622 4.640 -0.001 0.000 0.257 94 D C -1.108 175.378 176.300 0.309 0.000 1.217 94 D CA -1.280 52.900 54.000 0.300 0.000 0.897 94 D CB 0.672 41.709 40.800 0.395 0.000 1.132 94 D HN 0.158 nan 8.370 nan 0.000 0.493 95 P HA -0.144 nan 4.420 nan 0.000 0.216 95 P C 0.998 178.360 177.300 0.103 0.000 1.153 95 P CA 1.151 64.327 63.100 0.126 0.000 0.848 95 P CB 0.412 32.157 31.700 0.075 0.000 0.787 96 K N -0.316 120.144 120.400 0.100 0.000 2.155 96 K HA -0.019 4.300 4.320 -0.001 0.000 0.203 96 K C 2.382 179.010 176.600 0.046 0.000 1.052 96 K CA 1.032 57.353 56.287 0.057 0.000 0.948 96 K CB -0.084 32.447 32.500 0.052 0.000 0.728 96 K HN 0.080 nan 8.250 nan 0.000 0.448 97 R N -0.776 119.785 120.500 0.102 0.000 2.223 97 R HA 0.102 4.441 4.340 -0.001 0.000 0.198 97 R C 0.044 176.180 176.300 -0.273 0.000 0.984 97 R CA 0.430 56.505 56.100 -0.041 0.000 1.018 97 R CB 0.438 30.759 30.300 0.035 0.000 0.945 97 R HN 0.045 nan 8.270 nan 0.000 0.479 98 F N 1.035 121.036 119.950 0.086 0.000 2.584 98 F HA 0.301 4.828 4.527 -0.000 0.000 0.328 98 F C -1.688 174.119 175.800 0.011 0.000 1.407 98 F CA -2.088 55.957 58.000 0.074 0.000 1.145 98 F CB 1.530 40.589 39.000 0.097 0.000 1.440 98 F HN -0.159 nan 8.300 nan 0.000 0.580 99 P HA -0.196 nan 4.420 nan 0.000 0.218 99 P C 1.127 178.293 177.300 -0.224 0.000 1.149 99 P CA 1.744 64.786 63.100 -0.096 0.000 0.817 99 P CB 0.132 31.713 31.700 -0.199 0.000 0.785 100 H N -0.863 118.087 119.070 -0.201 0.000 2.551 100 H HA 0.241 4.796 4.556 -0.002 0.000 0.266 100 H C 1.240 176.485 175.328 -0.139 0.000 0.964 100 H CA 0.908 56.736 56.048 -0.367 0.000 1.180 100 H CB 0.038 29.124 29.762 -1.125 0.000 1.408 100 H HN 0.199 nan 8.280 nan 0.000 0.563 101 G N 0.861 109.699 108.800 0.063 0.000 2.746 101 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.685 101 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.685 101 G C 0.624 175.488 174.900 -0.060 0.000 1.350 101 G CA -0.258 44.831 45.100 -0.019 0.000 0.837 101 G HN 0.098 nan 8.290 nan 0.000 0.564 102 I N 1.076 121.399 120.570 -0.412 0.000 2.252 102 I HA -0.061 4.109 4.170 -0.001 0.000 0.245 102 I C 0.383 176.305 176.117 -0.324 0.000 1.102 102 I CA 1.948 62.937 61.300 -0.519 0.000 1.385 102 I CB -2.258 35.097 38.000 -1.074 0.000 1.064 102 I HN 0.341 nan 8.210 nan 0.000 0.414 103 P HA -0.228 nan 4.420 nan 0.000 0.216 103 P C 2.009 179.337 177.300 0.047 0.000 1.153 103 P CA 1.484 64.544 63.100 -0.066 0.000 0.858 103 P CB -0.246 31.454 31.700 0.000 0.000 0.789 104 F N 0.072 119.991 119.950 -0.051 0.000 2.095 104 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 104 F C 2.018 177.815 175.800 -0.004 0.000 1.104 104 F CA 1.209 59.209 58.000 0.001 0.000 1.232 104 F CB -0.933 38.087 39.000 0.034 0.000 0.987 104 F HN -0.232 nan 8.300 nan 0.000 0.475 105 L N 0.734 122.028 121.223 0.118 0.000 2.046 105 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 105 L C 2.495 179.300 176.870 -0.109 0.000 1.077 105 L CA 2.016 56.861 54.840 0.008 0.000 0.747 105 L CB -1.304 40.791 42.059 0.059 0.000 0.896 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 A N -0.938 121.795 122.820 -0.145 0.000 1.902 106 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 106 A C 2.002 179.356 177.584 -0.382 0.000 1.181 106 A CA 1.809 53.670 52.037 -0.293 0.000 0.623 106 A CB -0.780 18.141 19.000 -0.131 0.000 0.818 106 A HN 0.511 nan 8.150 nan 0.000 0.443 107 D N -1.491 118.823 120.400 -0.144 0.000 2.104 107 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 107 D C 1.709 177.924 176.300 -0.141 0.000 0.994 107 D CA 1.675 55.630 54.000 -0.075 0.000 0.830 107 D CB -0.530 40.218 40.800 -0.086 0.000 0.959 107 D HN 0.583 nan 8.370 nan 0.000 0.452 108 Y N 1.674 121.753 120.300 -0.369 0.000 2.097 108 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 108 Y C 2.387 178.163 175.900 -0.208 0.000 1.152 108 Y CA 1.297 59.195 58.100 -0.337 0.000 1.136 108 Y CB -0.417 37.785 38.460 -0.429 0.000 0.975 108 Y HN -0.213 nan 8.280 nan 0.000 0.498 109 V N 0.055 119.916 119.914 -0.089 0.000 2.332 109 V HA -0.356 3.763 4.120 -0.001 0.000 0.248 109 V C 2.339 178.351 176.094 -0.137 0.000 1.055 109 V CA 2.337 64.561 62.300 -0.126 0.000 1.038 109 V CB -0.813 30.924 31.823 -0.143 0.000 0.651 109 V HN 0.512 nan 8.190 nan 0.000 0.450 110 H N 0.484 119.506 119.070 -0.081 0.000 2.387 110 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 110 H C 2.622 177.880 175.328 -0.116 0.000 1.090 110 H CA 1.737 57.736 56.048 -0.082 0.000 1.332 110 H CB -0.587 29.143 29.762 -0.054 0.000 1.386 110 H HN 0.637 nan 8.280 nan 0.000 0.516 111 S N 0.437 116.101 115.700 -0.060 0.000 2.423 111 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 111 S C 1.864 176.365 174.600 -0.165 0.000 1.014 111 S CA 0.503 58.625 58.200 -0.131 0.000 0.965 111 S CB -0.502 62.570 63.200 -0.214 0.000 0.785 111 S HN 0.299 nan 8.310 nan 0.000 0.495 112 L N 1.208 122.310 121.223 -0.201 0.000 2.629 112 L HA 0.341 4.680 4.340 -0.001 0.000 0.230 112 L C 1.637 178.461 176.870 -0.077 0.000 1.151 112 L CA 0.240 54.981 54.840 -0.165 0.000 0.924 112 L CB -0.605 41.327 42.059 -0.212 0.000 1.137 112 L HN 0.588 nan 8.230 nan 0.000 0.457 113 G N 0.502 109.273 108.800 -0.049 0.000 2.147 113 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 113 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 113 G C 0.021 174.914 174.900 -0.012 0.000 1.005 113 G CA 0.164 45.249 45.100 -0.023 0.000 0.713 113 G HN 0.275 nan 8.290 nan 0.000 0.515 114 L N -1.275 119.947 121.223 -0.001 0.000 2.335 114 L HA 0.767 5.106 4.340 -0.001 0.000 0.268 114 L C 0.567 177.450 176.870 0.022 0.000 1.016 114 L CA -1.165 53.670 54.840 -0.009 0.000 0.805 114 L CB 1.447 43.504 42.059 -0.003 0.000 1.311 114 L HN -0.010 nan 8.230 nan 0.000 0.456 115 K N 0.936 121.299 120.400 -0.063 0.000 2.316 115 K HA 0.563 4.882 4.320 -0.001 0.000 0.251 115 K C -1.495 175.132 176.600 0.045 0.000 0.934 115 K CA -0.806 55.464 56.287 -0.029 0.000 0.802 115 K CB 2.482 34.764 32.500 -0.364 0.000 1.171 115 K HN 0.194 nan 8.250 nan 0.000 0.426 116 L N 1.694 122.958 121.223 0.068 0.000 2.272 116 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 116 L C -0.159 176.784 176.870 0.122 0.000 1.032 116 L CA 0.198 55.065 54.840 0.045 0.000 0.810 116 L CB 1.279 43.277 42.059 -0.103 0.000 1.205 116 L HN 0.726 nan 8.230 nan 0.000 0.422 117 G N 4.944 113.823 108.800 0.132 0.000 2.437 117 G HA2 0.635 4.594 3.960 -0.001 0.000 0.319 117 G HA3 0.635 4.594 3.960 -0.001 0.000 0.319 117 G C -1.169 173.671 174.900 -0.100 0.000 1.158 117 G CA -0.423 44.720 45.100 0.071 0.000 0.899 117 G HN 0.726 nan 8.290 nan 0.000 0.502 118 I N -0.968 119.493 120.570 -0.181 0.000 3.279 118 I HA 0.647 4.816 4.170 -0.001 0.000 0.315 118 I C -1.852 174.168 176.117 -0.162 0.000 1.187 118 I CA -1.422 59.667 61.300 -0.352 0.000 0.953 118 I CB 2.690 40.287 38.000 -0.672 0.000 1.279 118 I HN 0.550 nan 8.210 nan 0.000 0.465 119 Y N 3.383 123.565 120.300 -0.195 0.000 2.425 119 Y HA 0.829 5.379 4.550 -0.001 0.000 0.344 119 Y C -0.908 175.174 175.900 0.303 0.000 0.969 119 Y CA -0.350 57.802 58.100 0.086 0.000 1.052 119 Y CB 1.709 40.278 38.460 0.181 0.000 1.215 119 Y HN 0.650 nan 8.280 nan 0.000 0.451 120 A N 4.164 126.825 122.820 -0.265 0.000 2.593 120 A HA 0.522 4.841 4.320 -0.001 0.000 0.290 120 A C -2.073 175.267 177.584 -0.406 0.000 1.126 120 A CA -0.749 51.250 52.037 -0.065 0.000 0.695 120 A CB 1.836 20.981 19.000 0.242 0.000 1.290 120 A HN 0.695 nan 8.150 nan 0.000 0.414 121 D N 0.893 121.203 120.400 -0.149 0.000 2.629 121 D HA 0.417 5.057 4.640 -0.001 0.000 0.250 121 D C -1.123 175.098 176.300 -0.132 0.000 1.126 121 D CA -0.442 53.473 54.000 -0.142 0.000 0.852 121 D CB 1.589 42.408 40.800 0.032 0.000 1.335 121 D HN 0.413 nan 8.370 nan 0.000 0.518 122 M N 3.996 123.461 119.600 -0.226 0.000 2.775 122 M HA 0.390 4.869 4.480 -0.001 0.000 0.313 122 M C -0.142 176.033 176.300 -0.208 0.000 1.429 122 M CA 0.104 55.225 55.300 -0.300 0.000 1.494 122 M CB -0.642 31.591 32.600 -0.611 0.000 1.274 122 M HN 0.539 nan 8.290 nan 0.000 0.491 123 G N 2.547 111.262 108.800 -0.142 0.000 2.327 123 G HA2 0.020 3.979 3.960 -0.001 0.000 0.291 123 G HA3 0.020 3.979 3.960 -0.001 0.000 0.291 123 G C -0.111 174.717 174.900 -0.120 0.000 1.290 123 G CA -0.765 44.284 45.100 -0.085 0.000 0.857 123 G HN 0.344 nan 8.290 nan 0.000 0.520 124 N N -0.844 117.776 118.700 -0.134 0.000 2.188 124 N HA 0.096 4.835 4.740 -0.001 0.000 0.184 124 N C 0.139 175.098 175.510 -0.918 0.000 1.018 124 N CA 1.345 54.081 53.050 -0.522 0.000 0.858 124 N CB -0.245 37.927 38.487 -0.524 0.000 0.989 124 N HN 0.356 nan 8.380 nan 0.000 0.426 125 F N -1.087 118.834 119.950 -0.048 0.000 2.626 125 F HA 0.239 4.765 4.527 -0.001 0.000 0.311 125 F C 0.585 176.512 175.800 0.212 0.000 1.088 125 F CA -1.359 56.597 58.000 -0.073 0.000 0.949 125 F CB 0.993 39.705 39.000 -0.482 0.000 1.322 125 F HN -0.296 nan 8.300 nan 0.000 0.461 126 T N -2.620 112.200 114.554 0.443 0.000 2.802 126 T HA 0.057 4.406 4.350 -0.001 0.000 0.305 126 T C 1.024 176.067 174.700 0.572 0.000 1.053 126 T CA -0.547 61.847 62.100 0.490 0.000 1.058 126 T CB 0.758 69.948 68.868 0.537 0.000 0.988 126 T HN 0.762 nan 8.240 nan 0.000 0.539 127 c N 0.976 119.854 118.600 0.463 0.000 2.410 127 c HA -0.008 4.561 4.570 -0.001 0.000 0.281 127 c C 2.435 176.767 174.090 0.404 0.000 1.318 127 c CA 0.171 56.732 56.329 0.386 0.000 1.776 127 c CB -1.293 41.335 42.510 0.198 0.000 1.942 127 c HN 0.749 nan 8.230 nan 0.000 0.508 128 M N -0.066 119.758 119.600 0.374 0.000 2.431 128 M HA 0.183 4.662 4.480 -0.001 0.000 0.237 128 M C 1.660 178.166 176.300 0.343 0.000 1.130 128 M CA 0.678 56.211 55.300 0.387 0.000 1.002 128 M CB -1.057 31.810 32.600 0.444 0.000 1.524 128 M HN 0.538 nan 8.290 nan 0.000 0.482 129 G N 0.104 109.073 108.800 0.281 0.000 2.141 129 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.242 129 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.242 129 G C -0.124 174.736 174.900 -0.067 0.000 0.982 129 G CA -0.270 44.782 45.100 -0.081 0.000 0.662 129 G HN 0.452 nan 8.290 nan 0.000 0.527 130 Y N 0.538 120.900 120.300 0.104 0.000 2.299 130 Y HA 0.437 4.985 4.550 -0.002 0.000 0.335 130 Y C -1.564 174.433 175.900 0.162 0.000 1.287 130 Y CA -1.873 56.279 58.100 0.087 0.000 1.424 130 Y CB 0.529 39.001 38.460 0.020 0.000 1.326 130 Y HN -0.037 nan 8.280 nan 0.000 0.567 131 P HA -0.036 nan 4.420 nan 0.000 0.260 131 P C -0.109 177.220 177.300 0.048 0.000 1.185 131 P CA 0.335 63.494 63.100 0.098 0.000 0.763 131 P CB 0.257 31.968 31.700 0.017 0.000 0.776 132 G N 2.419 111.179 108.800 -0.066 0.000 2.504 132 G HA2 0.328 4.287 3.960 -0.001 0.000 0.288 132 G HA3 0.328 4.287 3.960 -0.001 0.000 0.288 132 G C -0.470 174.374 174.900 -0.095 0.000 1.182 132 G CA -0.356 44.704 45.100 -0.068 0.000 0.894 132 G HN 0.299 nan 8.290 nan 0.000 0.521 133 T N 1.542 116.055 114.554 -0.069 0.000 2.997 133 T HA 0.377 4.726 4.350 -0.001 0.000 0.311 133 T C 1.008 175.626 174.700 -0.136 0.000 1.079 133 T CA -0.251 61.794 62.100 -0.090 0.000 0.982 133 T CB -0.224 68.615 68.868 -0.047 0.000 1.032 133 T HN 0.782 nan 8.240 nan 0.000 0.581 134 T N 0.978 115.441 114.554 -0.151 0.000 2.766 134 T HA 0.332 4.681 4.350 -0.001 0.000 0.295 134 T C 1.773 176.386 174.700 -0.144 0.000 1.024 134 T CA -0.874 61.132 62.100 -0.156 0.000 1.018 134 T CB 0.592 69.362 68.868 -0.162 0.000 1.002 134 T HN 0.311 nan 8.240 nan 0.000 0.532 135 L N 0.856 121.997 121.223 -0.136 0.000 2.081 135 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 135 L C 2.525 179.327 176.870 -0.113 0.000 1.080 135 L CA 1.902 56.667 54.840 -0.126 0.000 0.754 135 L CB -0.659 41.334 42.059 -0.110 0.000 0.893 135 L HN 0.843 nan 8.230 nan 0.000 0.433 136 D N -1.202 119.133 120.400 -0.107 0.000 2.349 136 D HA -0.119 4.520 4.640 -0.001 0.000 0.224 136 D C 1.470 177.706 176.300 -0.107 0.000 1.029 136 D CA 0.549 54.491 54.000 -0.098 0.000 0.879 136 D CB 0.021 40.769 40.800 -0.086 0.000 0.906 136 D HN 0.246 nan 8.370 nan 0.000 0.528 137 K N 0.262 120.589 120.400 -0.122 0.000 2.380 137 K HA 0.152 4.471 4.320 -0.001 0.000 0.198 137 K C 2.047 178.556 176.600 -0.151 0.000 1.070 137 K CA -0.071 56.136 56.287 -0.134 0.000 1.040 137 K CB 0.654 33.074 32.500 -0.134 0.000 0.903 137 K HN 0.029 nan 8.250 nan 0.000 0.549 138 V N 1.336 121.165 119.914 -0.141 0.000 2.231 138 V HA -0.281 3.838 4.120 -0.001 0.000 0.250 138 V C 2.373 178.373 176.094 -0.157 0.000 1.058 138 V CA 1.918 64.131 62.300 -0.144 0.000 1.022 138 V CB -0.527 31.212 31.823 -0.139 0.000 0.640 138 V HN -0.047 nan 8.190 nan 0.000 0.445 139 V N -0.613 119.215 119.914 -0.142 0.000 2.255 139 V HA -0.369 3.750 4.120 -0.001 0.000 0.247 139 V C 2.417 178.404 176.094 -0.178 0.000 1.051 139 V CA 2.535 64.751 62.300 -0.141 0.000 1.018 139 V CB -0.711 31.046 31.823 -0.111 0.000 0.641 139 V HN 0.634 nan 8.190 nan 0.000 0.445 140 Q N -0.347 119.343 119.800 -0.185 0.000 2.061 140 Q HA -0.274 4.065 4.340 -0.001 0.000 0.204 140 Q C 1.960 177.752 176.000 -0.346 0.000 0.984 140 Q CA 2.260 57.930 55.803 -0.222 0.000 0.846 140 Q CB -0.134 28.492 28.738 -0.186 0.000 0.902 140 Q HN 0.657 nan 8.270 nan 0.000 0.421 141 D N -0.004 120.161 120.400 -0.392 0.000 2.117 141 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 141 D C 1.710 177.486 176.300 -0.875 0.000 0.982 141 D CA 1.285 54.870 54.000 -0.693 0.000 0.828 141 D CB -0.362 40.141 40.800 -0.496 0.000 0.967 141 D HN 0.403 nan 8.370 nan 0.000 0.464 142 A N 0.768 123.342 122.820 -0.410 0.000 1.883 142 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 142 A C 2.130 179.576 177.584 -0.230 0.000 1.186 142 A CA 1.740 53.650 52.037 -0.211 0.000 0.624 142 A CB -0.729 18.186 19.000 -0.142 0.000 0.822 142 A HN 0.228 nan 8.150 nan 0.000 0.444 143 Q N -1.033 118.609 119.800 -0.264 0.000 2.119 143 Q HA -0.103 4.236 4.340 -0.001 0.000 0.201 143 Q C 2.203 178.018 176.000 -0.309 0.000 0.972 143 Q CA 1.838 57.510 55.803 -0.218 0.000 0.847 143 Q CB -0.334 28.295 28.738 -0.180 0.000 0.903 143 Q HN 0.713 nan 8.270 nan 0.000 0.433 144 T N 0.693 114.930 114.554 -0.528 0.000 2.708 144 T HA -0.137 4.212 4.350 -0.001 0.000 0.266 144 T C 1.327 175.497 174.700 -0.884 0.000 1.037 144 T CA 1.248 62.848 62.100 -0.833 0.000 1.146 144 T CB -0.308 67.912 68.868 -1.081 0.000 0.865 144 T HN 0.152 nan 8.240 nan 0.000 0.435 145 F N 1.912 121.570 119.950 -0.488 0.000 2.134 145 F HA 0.099 4.625 4.527 -0.002 0.000 0.299 145 F C 2.712 178.476 175.800 -0.060 0.000 1.097 145 F CA 0.131 57.997 58.000 -0.224 0.000 1.264 145 F CB -1.461 37.478 39.000 -0.101 0.000 1.001 145 F HN 0.153 nan 8.300 nan 0.000 0.479 146 A N -0.045 122.821 122.820 0.077 0.000 1.877 146 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 146 A C 2.176 179.810 177.584 0.083 0.000 1.186 146 A CA 1.781 53.862 52.037 0.074 0.000 0.620 146 A CB -0.894 18.117 19.000 0.017 0.000 0.822 146 A HN 0.406 nan 8.150 nan 0.000 0.443 147 E N -1.261 118.946 120.200 0.012 0.000 2.085 147 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 147 E C 1.638 178.393 176.600 0.258 0.000 0.994 147 E CA 1.281 57.725 56.400 0.074 0.000 0.801 147 E CB -0.191 29.504 29.700 -0.007 0.000 0.743 147 E HN 0.847 nan 8.360 nan 0.000 0.453 148 W N 0.553 121.912 121.300 0.099 0.000 2.611 148 W HA 0.014 4.674 4.660 -0.000 0.000 0.251 148 W C 0.355 176.944 176.519 0.116 0.000 1.265 148 W CA 0.568 57.977 57.345 0.107 0.000 1.295 148 W CB -0.145 29.387 29.460 0.119 0.000 1.129 148 W HN 0.023 nan 8.180 nan 0.000 0.630 149 K N -1.068 119.535 120.400 0.337 0.000 3.218 149 K HA -0.164 4.155 4.320 -0.001 0.000 0.276 149 K C -0.138 176.660 176.600 0.330 0.000 1.173 149 K CA 0.050 56.514 56.287 0.295 0.000 0.812 149 K CB -2.078 30.606 32.500 0.306 0.000 1.275 149 K HN -0.182 nan 8.250 nan 0.000 0.504 150 V N 1.288 121.369 119.914 0.279 0.000 2.843 150 V HA -0.033 4.086 4.120 -0.001 0.000 0.305 150 V C 1.394 177.608 176.094 0.201 0.000 1.065 150 V CA 0.485 62.905 62.300 0.200 0.000 1.116 150 V CB 1.137 33.046 31.823 0.144 0.000 0.968 150 V HN 0.283 nan 8.190 nan 0.000 0.487 151 D N 2.308 122.834 120.400 0.210 0.000 2.454 151 D HA 0.222 4.861 4.640 -0.001 0.000 0.214 151 D C 0.204 176.677 176.300 0.288 0.000 1.088 151 D CA 0.424 54.583 54.000 0.264 0.000 0.855 151 D CB 1.177 42.166 40.800 0.315 0.000 1.025 151 D HN 0.475 nan 8.370 nan 0.000 0.502 152 M N 1.212 120.933 119.600 0.201 0.000 2.421 152 M HA 0.351 4.830 4.480 -0.001 0.000 0.287 152 M C -2.371 173.950 176.300 0.035 0.000 1.183 152 M CA -0.834 54.540 55.300 0.124 0.000 0.916 152 M CB 2.876 35.504 32.600 0.048 0.000 1.701 152 M HN -0.164 nan 8.290 nan 0.000 0.470 153 L N 4.137 125.407 121.223 0.078 0.000 2.362 153 L HA 0.622 4.961 4.340 -0.001 0.000 0.275 153 L C -1.369 175.596 176.870 0.158 0.000 0.998 153 L CA -0.143 54.721 54.840 0.040 0.000 0.820 153 L CB 1.756 43.840 42.059 0.041 0.000 1.270 153 L HN 0.762 nan 8.230 nan 0.000 0.415 154 K N 4.838 125.284 120.400 0.076 0.000 2.240 154 K HA 0.500 4.820 4.320 -0.001 0.000 0.271 154 K C -1.534 175.068 176.600 0.003 0.000 1.018 154 K CA -0.668 55.673 56.287 0.089 0.000 0.874 154 K CB 1.072 33.651 32.500 0.132 0.000 1.098 154 K HN 0.644 nan 8.250 nan 0.000 0.458 155 L N 4.950 126.231 121.223 0.098 0.000 2.277 155 L HA 0.321 4.660 4.340 -0.001 0.000 0.284 155 L C -0.589 176.325 176.870 0.073 0.000 1.028 155 L CA -0.229 54.640 54.840 0.049 0.000 0.835 155 L CB 0.905 43.096 42.059 0.221 0.000 1.215 155 L HN 0.702 nan 8.230 nan 0.000 0.425 156 D N 2.640 122.956 120.400 -0.140 0.000 2.383 156 D HA 0.484 5.123 4.640 -0.001 0.000 0.248 156 D C 0.541 176.828 176.300 -0.020 0.000 1.170 156 D CA 0.240 54.253 54.000 0.022 0.000 0.977 156 D CB 1.912 42.691 40.800 -0.035 0.000 1.120 156 D HN 0.646 nan 8.370 nan 0.000 0.481 157 G N -0.043 108.629 108.800 -0.213 0.000 4.100 157 G HA2 0.174 4.133 3.960 -0.001 0.000 0.294 157 G HA3 0.174 4.133 3.960 -0.001 0.000 0.294 157 G C 0.201 174.551 174.900 -0.917 0.000 1.040 157 G CA -0.145 44.571 45.100 -0.640 0.000 0.829 157 G HN 0.487 nan 8.290 nan 0.000 0.505 158 c N 0.033 118.374 118.600 -0.432 0.000 2.656 158 c HA 0.390 4.960 4.570 -0.001 0.000 0.391 158 c C 0.978 175.039 174.090 -0.048 0.000 1.300 158 c CA 0.340 56.522 56.329 -0.245 0.000 2.302 158 c CB -1.024 41.474 42.510 -0.019 0.000 2.655 158 c HN 0.696 nan 8.230 nan 0.000 0.656 159 F N 1.598 121.551 119.950 0.005 0.000 3.027 159 F HA -0.190 4.336 4.527 -0.001 0.000 0.276 159 F C 0.872 176.650 175.800 -0.037 0.000 0.967 159 F CA 0.830 58.854 58.000 0.041 0.000 0.929 159 F CB -1.963 37.133 39.000 0.159 0.000 0.873 159 F HN 0.704 nan 8.300 nan 0.000 0.787 160 S N -2.108 113.601 115.700 0.015 0.000 2.618 160 S HA 0.871 5.340 4.470 -0.001 0.000 0.277 160 S C -0.138 174.450 174.600 -0.020 0.000 1.138 160 S CA -0.364 57.820 58.200 -0.027 0.000 0.844 160 S CB 2.455 65.595 63.200 -0.100 0.000 1.127 160 S HN 0.384 nan 8.310 nan 0.000 0.474 161 T N -1.708 112.837 114.554 -0.015 0.000 2.927 161 T HA 0.575 4.924 4.350 -0.001 0.000 0.281 161 T C -2.191 172.516 174.700 0.012 0.000 0.998 161 T CA -1.898 60.205 62.100 0.006 0.000 1.019 161 T CB 0.628 69.500 68.868 0.006 0.000 1.061 161 T HN 0.305 nan 8.240 nan 0.000 0.518 162 P HA -0.070 nan 4.420 nan 0.000 0.216 162 P C 1.346 178.682 177.300 0.060 0.000 1.150 162 P CA 1.116 64.268 63.100 0.088 0.000 0.837 162 P CB 0.085 31.842 31.700 0.095 0.000 0.786 163 E N -0.279 119.938 120.200 0.028 0.000 2.051 163 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 163 E C 2.021 178.596 176.600 -0.042 0.000 0.991 163 E CA 1.099 57.502 56.400 0.005 0.000 0.799 163 E CB -0.384 29.316 29.700 0.000 0.000 0.748 163 E HN 0.402 nan 8.360 nan 0.000 0.449 164 E N 0.375 120.540 120.200 -0.059 0.000 2.085 164 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 164 E C 2.165 178.659 176.600 -0.177 0.000 0.994 164 E CA 0.867 57.204 56.400 -0.105 0.000 0.801 164 E CB 0.012 29.654 29.700 -0.095 0.000 0.743 164 E HN 0.153 nan 8.360 nan 0.000 0.453 165 R N 0.146 120.533 120.500 -0.188 0.000 2.075 165 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 165 R C 2.366 178.267 176.300 -0.665 0.000 1.126 165 R CA 0.970 56.858 56.100 -0.354 0.000 0.963 165 R CB -0.232 29.895 30.300 -0.288 0.000 0.858 165 R HN 0.088 nan 8.270 nan 0.000 0.435 166 A N 1.119 123.726 122.820 -0.356 0.000 1.972 166 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 166 A C 1.979 179.450 177.584 -0.189 0.000 1.169 166 A CA 1.270 53.190 52.037 -0.196 0.000 0.635 166 A CB -0.246 18.825 19.000 0.119 0.000 0.810 166 A HN 0.337 nan 8.150 nan 0.000 0.446 167 Q N -1.214 118.489 119.800 -0.163 0.000 2.123 167 Q HA 0.014 4.353 4.340 -0.001 0.000 0.196 167 Q C 2.263 178.168 176.000 -0.158 0.000 0.958 167 Q CA 0.878 56.609 55.803 -0.119 0.000 0.841 167 Q CB -0.275 28.408 28.738 -0.091 0.000 0.915 167 Q HN 0.643 nan 8.270 nan 0.000 0.455 168 G N -0.257 108.402 108.800 -0.234 0.000 2.394 168 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.215 168 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.215 168 G C 0.931 175.670 174.900 -0.269 0.000 1.165 168 G CA 0.418 45.358 45.100 -0.266 0.000 0.784 168 G HN 0.230 nan 8.290 nan 0.000 0.535 169 Y N 1.625 121.733 120.300 -0.321 0.000 2.145 169 Y HA -0.010 4.539 4.550 -0.001 0.000 0.286 169 Y C 0.397 176.340 175.900 0.073 0.000 1.145 169 Y CA 1.670 59.701 58.100 -0.116 0.000 1.148 169 Y CB -0.982 37.297 38.460 -0.302 0.000 0.981 169 Y HN 0.255 nan 8.280 nan 0.000 0.507 170 P HA -0.156 nan 4.420 nan 0.000 0.218 170 P C 1.265 178.599 177.300 0.058 0.000 1.149 170 P CA 1.693 64.878 63.100 0.141 0.000 0.817 170 P CB -0.010 31.750 31.700 0.102 0.000 0.785 171 K N -0.675 119.718 120.400 -0.011 0.000 2.057 171 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 171 K C 2.020 178.574 176.600 -0.077 0.000 1.049 171 K CA 1.569 57.824 56.287 -0.053 0.000 0.931 171 K CB -0.418 32.029 32.500 -0.088 0.000 0.714 171 K HN -0.040 nan 8.250 nan 0.000 0.440 172 M N 0.640 120.185 119.600 -0.092 0.000 2.132 172 M HA -0.018 4.461 4.480 -0.001 0.000 0.263 172 M C 1.843 177.956 176.300 -0.313 0.000 1.065 172 M CA 1.668 56.851 55.300 -0.194 0.000 1.122 172 M CB -0.338 32.147 32.600 -0.191 0.000 1.365 172 M HN 0.181 nan 8.290 nan 0.000 0.411 173 A N 0.044 122.755 122.820 -0.182 0.000 1.883 173 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 173 A C 2.412 179.952 177.584 -0.074 0.000 1.186 173 A CA 2.440 54.405 52.037 -0.120 0.000 0.624 173 A CB -1.582 17.549 19.000 0.219 0.000 0.822 173 A HN 0.653 nan 8.150 nan 0.000 0.444 174 A N -0.233 122.568 122.820 -0.031 0.000 1.883 174 A HA 0.106 4.425 4.320 -0.001 0.000 0.217 174 A C 2.552 180.100 177.584 -0.060 0.000 1.186 174 A CA 2.453 54.473 52.037 -0.029 0.000 0.624 174 A CB -1.164 17.825 19.000 -0.018 0.000 0.822 174 A HN 1.170 nan 8.150 nan 0.000 0.444 175 A N -0.398 122.368 122.820 -0.091 0.000 1.902 175 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 175 A C 2.193 179.714 177.584 -0.104 0.000 1.181 175 A CA 1.563 53.540 52.037 -0.101 0.000 0.623 175 A CB -0.638 18.289 19.000 -0.121 0.000 0.818 175 A HN 0.483 nan 8.150 nan 0.000 0.443 176 L N -0.192 120.945 121.223 -0.144 0.000 2.046 176 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 176 L C 2.644 179.477 176.870 -0.061 0.000 1.077 176 L CA 1.522 56.289 54.840 -0.122 0.000 0.747 176 L CB -0.626 41.300 42.059 -0.220 0.000 0.896 176 L HN 0.557 nan 8.230 nan 0.000 0.432 177 N N 0.605 119.274 118.700 -0.051 0.000 2.120 177 N HA -0.188 4.551 4.740 -0.001 0.000 0.188 177 N C 1.787 177.288 175.510 -0.014 0.000 1.024 177 N CA 1.581 54.622 53.050 -0.014 0.000 0.852 177 N CB 0.112 38.599 38.487 0.000 0.000 1.003 177 N HN 0.316 nan 8.380 nan 0.000 0.424 178 A N 0.186 122.989 122.820 -0.028 0.000 2.067 178 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 178 A C 2.193 179.761 177.584 -0.026 0.000 1.158 178 A CA 1.933 53.954 52.037 -0.026 0.000 0.661 178 A CB -0.925 18.054 19.000 -0.035 0.000 0.801 178 A HN 0.634 nan 8.150 nan 0.000 0.452 179 T N -4.201 110.335 114.554 -0.030 0.000 2.995 179 T HA 0.276 4.625 4.350 -0.001 0.000 0.269 179 T C 1.728 176.424 174.700 -0.006 0.000 1.091 179 T CA 1.355 63.441 62.100 -0.024 0.000 1.128 179 T CB -0.341 68.512 68.868 -0.025 0.000 0.891 179 T HN 1.631 nan 8.240 nan 0.000 0.492 180 G N 1.551 110.351 108.800 0.000 0.000 2.253 180 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.251 180 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.251 180 G C 0.249 175.161 174.900 0.020 0.000 0.998 180 G CA 0.180 45.286 45.100 0.010 0.000 0.621 180 G HN 0.866 nan 8.290 nan 0.000 0.524 181 R N 1.704 122.220 120.500 0.025 0.000 2.298 181 R HA 0.485 4.824 4.340 -0.001 0.000 0.310 181 R C -2.420 173.911 176.300 0.052 0.000 1.068 181 R CA -1.555 54.569 56.100 0.040 0.000 0.957 181 R CB 0.598 30.930 30.300 0.053 0.000 1.003 181 R HN 0.061 nan 8.270 nan 0.000 0.454 182 P HA 0.098 nan 4.420 nan 0.000 0.269 182 P C -0.936 176.430 177.300 0.110 0.000 1.252 182 P CA 0.342 63.492 63.100 0.083 0.000 0.780 182 P CB 0.367 32.118 31.700 0.084 0.000 0.829 183 I N 2.480 123.117 120.570 0.112 0.000 2.410 183 I HA 0.409 4.578 4.170 -0.001 0.000 0.286 183 I C 0.384 176.601 176.117 0.167 0.000 1.009 183 I CA -1.126 60.255 61.300 0.134 0.000 1.111 183 I CB 1.879 39.936 38.000 0.095 0.000 1.262 183 I HN 0.260 nan 8.210 nan 0.000 0.443 184 A N 6.326 129.262 122.820 0.193 0.000 2.520 184 A HA 0.234 4.553 4.320 -0.001 0.000 0.245 184 A C -0.802 176.943 177.584 0.268 0.000 1.072 184 A CA 0.498 52.648 52.037 0.188 0.000 0.761 184 A CB -0.034 19.006 19.000 0.065 0.000 1.004 184 A HN 0.513 nan 8.150 nan 0.000 0.499 185 F N 3.225 123.235 119.950 0.099 0.000 2.403 185 F HA 0.494 5.020 4.527 -0.002 0.000 0.355 185 F C 0.321 176.217 175.800 0.160 0.000 1.119 185 F CA -1.023 57.053 58.000 0.127 0.000 1.007 185 F CB 1.504 40.597 39.000 0.157 0.000 1.194 185 F HN 0.417 nan 8.300 nan 0.000 0.443 186 S N 6.218 121.946 115.700 0.047 0.000 2.420 186 S HA 0.567 5.036 4.470 -0.001 0.000 0.313 186 S C -0.909 173.602 174.600 -0.148 0.000 1.079 186 S CA -0.337 57.841 58.200 -0.037 0.000 1.104 186 S CB -0.263 62.963 63.200 0.043 0.000 0.969 186 S HN 0.655 nan 8.310 nan 0.000 0.471 187 c N 4.302 122.827 118.600 -0.126 0.000 2.281 187 c HA 0.453 5.022 4.570 -0.001 0.000 0.325 187 c C 1.559 175.717 174.090 0.114 0.000 1.282 187 c CA -0.733 55.564 56.329 -0.054 0.000 1.640 187 c CB 0.628 43.027 42.510 -0.184 0.000 2.288 187 c HN 0.940 nan 8.230 nan 0.000 0.507 188 S N 1.092 116.924 115.700 0.221 0.000 2.593 188 S HA -0.062 4.407 4.470 -0.001 0.000 0.217 188 S C 1.546 176.316 174.600 0.283 0.000 0.966 188 S CA -0.200 58.169 58.200 0.283 0.000 0.914 188 S CB -0.145 63.312 63.200 0.429 0.000 0.776 188 S HN 0.937 nan 8.310 nan 0.000 0.523 189 W N 4.436 125.506 121.300 -0.384 0.000 2.290 189 W HA -0.178 4.482 4.660 -0.001 0.000 0.328 189 W C -1.596 174.811 176.519 -0.186 0.000 1.272 189 W CA 1.604 58.606 57.345 -0.572 0.000 1.262 189 W CB -1.895 26.801 29.460 -1.274 0.000 1.151 189 W HN 0.236 nan 8.180 nan 0.000 0.473 190 P HA -0.134 nan 4.420 nan 0.000 0.218 190 P C 1.501 178.739 177.300 -0.103 0.000 1.149 190 P CA 3.012 65.941 63.100 -0.286 0.000 0.817 190 P CB -0.532 30.980 31.700 -0.315 0.000 0.785 191 A N -0.834 121.957 122.820 -0.047 0.000 1.978 191 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 191 A C 1.724 179.122 177.584 -0.311 0.000 1.170 191 A CA 1.250 53.163 52.037 -0.207 0.000 0.636 191 A CB -1.789 17.040 19.000 -0.284 0.000 0.810 191 A HN 0.188 nan 8.150 nan 0.000 0.448 192 Y N -0.235 120.073 120.300 0.013 0.000 2.471 192 Y HA 0.128 4.677 4.550 -0.002 0.000 0.286 192 Y C 1.098 177.015 175.900 0.028 0.000 1.188 192 Y CA 0.552 58.673 58.100 0.035 0.000 1.286 192 Y CB 0.498 39.017 38.460 0.098 0.000 1.072 192 Y HN 0.291 nan 8.280 nan 0.000 0.517 193 E N -1.133 119.105 120.200 0.062 0.000 2.810 193 E HA 0.238 4.587 4.350 -0.001 0.000 0.214 193 E C 1.471 178.046 176.600 -0.042 0.000 0.980 193 E CA 0.486 56.889 56.400 0.006 0.000 1.159 193 E CB 0.814 30.466 29.700 -0.080 0.000 1.047 193 E HN 0.366 nan 8.360 nan 0.000 0.484 194 G N 1.075 109.853 108.800 -0.037 0.000 2.179 194 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.260 194 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.260 194 G C 1.074 176.010 174.900 0.060 0.000 0.977 194 G CA 0.516 45.617 45.100 0.001 0.000 0.641 194 G HN 0.788 nan 8.290 nan 0.000 0.533 195 G N -1.363 107.435 108.800 -0.003 0.000 2.168 195 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.263 195 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.263 195 G C 0.252 175.257 174.900 0.176 0.000 0.977 195 G CA 1.112 46.280 45.100 0.114 0.000 0.659 195 G HN 1.512 nan 8.290 nan 0.000 0.533 196 L N 0.634 121.856 121.223 -0.000 0.000 2.371 196 L HA 0.562 4.901 4.340 -0.001 0.000 0.262 196 L C -2.051 174.742 176.870 -0.128 0.000 1.006 196 L CA -2.690 52.122 54.840 -0.047 0.000 0.818 196 L CB 2.555 44.538 42.059 -0.126 0.000 1.354 196 L HN -0.155 nan 8.230 nan 0.000 0.415 197 P HA 0.118 nan 4.420 nan 0.000 0.270 197 P C -2.229 175.014 177.300 -0.095 0.000 1.223 197 P CA -0.916 62.112 63.100 -0.121 0.000 0.785 197 P CB 0.134 31.788 31.700 -0.076 0.000 0.923 198 P HA 0.115 nan 4.420 nan 0.000 0.235 198 P C 1.369 178.583 177.300 -0.143 0.000 1.177 198 P CA 0.743 63.780 63.100 -0.105 0.000 0.785 198 P CB 0.274 31.931 31.700 -0.072 0.000 0.885 199 R N -0.115 120.303 120.500 -0.136 0.000 2.117 199 R HA -0.009 4.330 4.340 -0.001 0.000 0.243 199 R C 0.585 176.712 176.300 -0.289 0.000 1.143 199 R CA 0.747 56.755 56.100 -0.153 0.000 0.968 199 R CB -0.575 29.661 30.300 -0.106 0.000 0.863 199 R HN 0.090 nan 8.270 nan 0.000 0.444 200 V N 1.502 121.184 119.914 -0.388 0.000 2.407 200 V HA 0.102 4.221 4.120 -0.001 0.000 0.278 200 V C -0.074 175.635 176.094 -0.642 0.000 1.037 200 V CA -0.392 61.501 62.300 -0.677 0.000 0.900 200 V CB 1.455 32.769 31.823 -0.849 0.000 0.983 200 V HN 0.180 nan 8.190 nan 0.000 0.459 201 Q N 3.246 122.624 119.800 -0.703 0.000 2.509 201 Q HA 0.262 4.602 4.340 -0.001 0.000 0.230 201 Q C -0.191 175.467 176.000 -0.570 0.000 1.089 201 Q CA -0.411 55.094 55.803 -0.496 0.000 0.901 201 Q CB 0.537 29.063 28.738 -0.354 0.000 1.208 201 Q HN 0.800 nan 8.270 nan 0.000 0.529 202 Y N 0.414 120.469 120.300 -0.409 0.000 2.352 202 Y HA -0.245 4.304 4.550 -0.002 0.000 0.292 202 Y C 2.545 178.198 175.900 -0.412 0.000 1.136 202 Y CA 1.604 59.408 58.100 -0.493 0.000 1.227 202 Y CB 0.155 38.389 38.460 -0.378 0.000 0.991 202 Y HN 0.635 nan 8.280 nan 0.000 0.545 203 S N -0.408 115.204 115.700 -0.147 0.000 2.368 203 S HA -0.199 4.271 4.470 -0.001 0.000 0.225 203 S C 2.016 176.522 174.600 -0.156 0.000 1.030 203 S CA 1.261 59.379 58.200 -0.137 0.000 0.999 203 S CB -0.958 62.182 63.200 -0.100 0.000 0.844 203 S HN 0.373 nan 8.310 nan 0.000 0.459 204 L N 1.454 122.569 121.223 -0.180 0.000 2.027 204 L HA 0.184 4.523 4.340 -0.001 0.000 0.206 204 L C 2.342 179.129 176.870 -0.139 0.000 1.074 204 L CA 1.444 56.208 54.840 -0.127 0.000 0.745 204 L CB -0.737 41.258 42.059 -0.107 0.000 0.898 204 L HN 0.339 nan 8.230 nan 0.000 0.433 205 L N -0.470 120.559 121.223 -0.323 0.000 2.042 205 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 205 L C 2.685 179.430 176.870 -0.209 0.000 1.076 205 L CA 1.310 55.920 54.840 -0.384 0.000 0.749 205 L CB -0.915 40.602 42.059 -0.904 0.000 0.893 205 L HN 0.412 nan 8.230 nan 0.000 0.432 206 A N -0.380 122.288 122.820 -0.252 0.000 1.940 206 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 206 A C 1.881 179.462 177.584 -0.006 0.000 1.176 206 A CA 2.175 54.185 52.037 -0.046 0.000 0.631 206 A CB -0.503 18.313 19.000 -0.307 0.000 0.814 206 A HN 0.362 nan 8.150 nan 0.000 0.446 207 D N -0.530 119.855 120.400 -0.026 0.000 2.224 207 D HA -0.045 4.594 4.640 -0.001 0.000 0.205 207 D C 1.748 178.119 176.300 0.118 0.000 0.965 207 D CA 1.471 55.489 54.000 0.030 0.000 0.852 207 D CB -0.098 40.707 40.800 0.009 0.000 0.947 207 D HN 0.743 nan 8.370 nan 0.000 0.494 208 I N -3.209 117.461 120.570 0.166 0.000 4.035 208 I HA 0.248 4.417 4.170 -0.001 0.000 0.321 208 I C -0.037 176.326 176.117 0.410 0.000 1.289 208 I CA -0.137 61.329 61.300 0.276 0.000 1.236 208 I CB 0.439 38.622 38.000 0.304 0.000 1.076 208 I HN -0.208 nan 8.210 nan 0.000 0.418 209 c N 0.944 119.754 118.600 0.350 0.000 2.634 209 c HA 0.374 4.943 4.570 -0.001 0.000 0.313 209 c C 1.180 175.494 174.090 0.373 0.000 1.198 209 c CA -0.406 56.131 56.329 0.347 0.000 1.605 209 c CB 1.304 43.972 42.510 0.264 0.000 2.196 209 c HN 0.352 nan 8.230 nan 0.000 0.486 210 N N 0.395 119.265 118.700 0.283 0.000 2.376 210 N HA 0.206 4.945 4.740 -0.001 0.000 0.177 210 N C -0.072 175.492 175.510 0.090 0.000 1.024 210 N CA 0.747 53.918 53.050 0.201 0.000 0.893 210 N CB 0.084 38.695 38.487 0.208 0.000 0.980 210 N HN 0.703 nan 8.380 nan 0.000 0.439 211 L N -3.702 117.554 121.223 0.055 0.000 2.775 211 L HA 0.647 4.987 4.340 -0.001 0.000 0.263 211 L C -2.161 174.710 176.870 0.002 0.000 1.017 211 L CA -1.364 53.352 54.840 -0.206 0.000 0.891 211 L CB 0.984 43.002 42.059 -0.068 0.000 1.482 211 L HN 0.001 nan 8.230 nan 0.000 0.410 212 W N -0.155 121.217 121.300 0.120 0.000 3.274 212 W HA 0.695 5.354 4.660 -0.001 0.000 0.327 212 W C -1.075 175.522 176.519 0.130 0.000 1.172 212 W CA -0.972 56.421 57.345 0.081 0.000 1.217 212 W CB 0.927 30.428 29.460 0.070 0.000 1.376 212 W HN 0.396 nan 8.180 nan 0.000 0.507 213 R N 3.100 123.780 120.500 0.299 0.000 2.291 213 R HA 0.079 4.418 4.340 -0.001 0.000 0.333 213 R C 0.153 176.625 176.300 0.286 0.000 1.082 213 R CA 0.015 56.263 56.100 0.247 0.000 0.948 213 R CB 0.202 30.597 30.300 0.158 0.000 1.009 213 R HN 0.732 nan 8.270 nan 0.000 0.460 214 N N 1.446 120.377 118.700 0.384 0.000 2.354 214 N HA -0.089 4.650 4.740 -0.001 0.000 0.179 214 N C 0.068 175.568 175.510 -0.018 0.000 1.021 214 N CA 1.042 54.271 53.050 0.300 0.000 0.887 214 N CB -0.021 38.711 38.487 0.409 0.000 0.974 214 N HN 0.511 nan 8.380 nan 0.000 0.437 215 Y N 0.155 120.325 120.300 -0.216 0.000 2.889 215 Y HA 0.314 4.863 4.550 -0.001 0.000 0.317 215 Y C -0.995 174.753 175.900 -0.253 0.000 1.414 215 Y CA -1.670 56.134 58.100 -0.494 0.000 1.091 215 Y CB 0.701 38.712 38.460 -0.749 0.000 1.358 215 Y HN -0.201 nan 8.280 nan 0.000 0.487 216 D N 1.499 121.286 120.400 -1.021 0.000 2.419 216 D HA 0.065 4.704 4.640 -0.001 0.000 0.236 216 D C -1.014 175.165 176.300 -0.202 0.000 1.165 216 D CA 0.605 54.222 54.000 -0.638 0.000 0.882 216 D CB 0.339 40.675 40.800 -0.774 0.000 1.201 216 D HN 0.313 nan 8.370 nan 0.000 0.443 217 D N 0.793 121.133 120.400 -0.100 0.000 2.458 217 D HA 0.051 4.690 4.640 -0.001 0.000 0.243 217 D C 0.457 176.816 176.300 0.099 0.000 1.146 217 D CA -0.047 53.981 54.000 0.046 0.000 0.877 217 D CB 0.329 41.190 40.800 0.102 0.000 1.176 217 D HN 0.281 nan 8.370 nan 0.000 0.461 218 I N 2.352 123.013 120.570 0.152 0.000 2.752 218 I HA -0.097 4.072 4.170 -0.001 0.000 0.287 218 I C 0.040 176.245 176.117 0.147 0.000 1.188 218 I CA 0.234 61.631 61.300 0.161 0.000 1.427 218 I CB 0.229 38.330 38.000 0.168 0.000 1.365 218 I HN 0.143 nan 8.210 nan 0.000 0.585 219 Q N 5.048 124.933 119.800 0.141 0.000 2.399 219 Q HA 0.240 4.579 4.340 -0.001 0.000 0.276 219 Q C -0.987 175.078 176.000 0.108 0.000 1.098 219 Q CA -0.711 55.164 55.803 0.120 0.000 0.827 219 Q CB 1.321 30.140 28.738 0.135 0.000 1.386 219 Q HN 0.484 nan 8.270 nan 0.000 0.443 220 D N 1.534 121.984 120.400 0.082 0.000 2.600 220 D HA 0.143 4.783 4.640 -0.001 0.000 0.226 220 D C -0.901 175.477 176.300 0.130 0.000 1.119 220 D CA 0.299 54.353 54.000 0.090 0.000 1.051 220 D CB -0.331 40.525 40.800 0.093 0.000 1.106 220 D HN 0.506 nan 8.370 nan 0.000 0.491 221 S N 1.217 117.020 115.700 0.171 0.000 2.552 221 S HA 0.136 4.605 4.470 -0.001 0.000 0.272 221 S C 0.547 175.338 174.600 0.320 0.000 1.150 221 S CA -1.071 57.273 58.200 0.240 0.000 0.849 221 S CB 0.307 63.656 63.200 0.248 0.000 1.113 221 S HN 0.403 nan 8.310 nan 0.000 0.458 222 W N 1.340 122.723 121.300 0.137 0.000 2.388 222 W HA -0.099 4.560 4.660 -0.002 0.000 0.294 222 W C 1.388 178.015 176.519 0.181 0.000 1.212 222 W CA 1.099 58.520 57.345 0.128 0.000 1.271 222 W CB -0.168 29.362 29.460 0.117 0.000 1.126 222 W HN 0.912 nan 8.180 nan 0.000 0.535 223 W N 1.396 122.738 121.300 0.070 0.000 2.321 223 W HA -0.295 4.365 4.660 -0.001 0.000 0.306 223 W C 2.926 179.420 176.519 -0.041 0.000 1.217 223 W CA 3.151 60.480 57.345 -0.027 0.000 1.257 223 W CB -0.778 28.710 29.460 0.047 0.000 1.145 223 W HN -0.192 nan 8.180 nan 0.000 0.509 224 S N -0.482 115.389 115.700 0.285 0.000 2.355 224 S HA -0.200 4.269 4.470 -0.001 0.000 0.222 224 S C 1.827 176.412 174.600 -0.026 0.000 1.031 224 S CA 1.914 60.213 58.200 0.166 0.000 0.993 224 S CB -0.880 62.476 63.200 0.260 0.000 0.859 224 S HN 0.087 nan 8.310 nan 0.000 0.453 225 V N 2.465 122.343 119.914 -0.061 0.000 2.252 225 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 225 V C 2.489 178.430 176.094 -0.254 0.000 1.056 225 V CA 2.137 64.361 62.300 -0.127 0.000 1.022 225 V CB -0.819 30.872 31.823 -0.220 0.000 0.641 225 V HN 0.496 nan 8.190 nan 0.000 0.445 226 L N 0.789 121.680 121.223 -0.554 0.000 2.046 226 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 226 L C 2.760 179.429 176.870 -0.336 0.000 1.077 226 L CA 1.963 56.503 54.840 -0.500 0.000 0.747 226 L CB -0.784 40.899 42.059 -0.626 0.000 0.896 226 L HN 0.599 nan 8.230 nan 0.000 0.432 227 S N -0.023 115.394 115.700 -0.472 0.000 2.383 227 S HA -0.139 4.330 4.470 -0.001 0.000 0.227 227 S C 1.893 176.518 174.600 0.042 0.000 1.026 227 S CA 0.835 58.822 58.200 -0.355 0.000 0.981 227 S CB -0.528 62.251 63.200 -0.703 0.000 0.818 227 S HN 0.348 nan 8.310 nan 0.000 0.472 228 I N 1.175 121.826 120.570 0.134 0.000 2.163 228 I HA -0.109 4.060 4.170 -0.001 0.000 0.240 228 I C 2.585 178.866 176.117 0.273 0.000 1.081 228 I CA 1.085 62.585 61.300 0.332 0.000 1.353 228 I CB -0.436 37.777 38.000 0.354 0.000 1.054 228 I HN 0.260 nan 8.210 nan 0.000 0.407 229 L N 0.672 121.967 121.223 0.121 0.000 1.990 229 L HA -0.317 4.022 4.340 -0.001 0.000 0.213 229 L C 2.415 179.366 176.870 0.135 0.000 1.072 229 L CA 2.047 56.939 54.840 0.086 0.000 0.755 229 L CB -0.704 41.377 42.059 0.038 0.000 0.889 229 L HN 0.359 nan 8.230 nan 0.000 0.432 230 N N -0.803 117.940 118.700 0.071 0.000 2.061 230 N HA -0.300 4.439 4.740 -0.001 0.000 0.193 230 N C 1.626 177.136 175.510 0.001 0.000 1.030 230 N CA 1.910 54.975 53.050 0.025 0.000 0.856 230 N CB -0.413 38.061 38.487 -0.021 0.000 1.023 230 N HN 0.389 nan 8.380 nan 0.000 0.424 231 W N -0.062 121.138 121.300 -0.166 0.000 2.358 231 W HA -0.025 4.635 4.660 -0.001 0.000 0.303 231 W C 1.733 178.124 176.519 -0.214 0.000 1.208 231 W CA 1.240 58.401 57.345 -0.307 0.000 1.274 231 W CB -0.633 28.302 29.460 -0.875 0.000 1.138 231 W HN 0.064 nan 8.180 nan 0.000 0.515 232 F N -0.484 119.459 119.950 -0.012 0.000 2.216 232 F HA -0.220 4.306 4.527 -0.001 0.000 0.300 232 F C 2.140 177.821 175.800 -0.198 0.000 1.085 232 F CA 1.570 59.509 58.000 -0.101 0.000 1.326 232 F CB -0.709 38.277 39.000 -0.023 0.000 1.027 232 F HN -0.300 nan 8.300 nan 0.000 0.497 233 V N -0.750 119.160 119.914 -0.007 0.000 2.446 233 V HA -0.188 3.931 4.120 -0.001 0.000 0.244 233 V C 1.998 177.938 176.094 -0.257 0.000 1.039 233 V CA 1.492 63.743 62.300 -0.081 0.000 1.045 233 V CB -0.502 31.316 31.823 -0.009 0.000 0.681 233 V HN 0.236 nan 8.190 nan 0.000 0.459 234 E N -0.395 119.556 120.200 -0.416 0.000 2.160 234 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 234 E C 1.358 177.455 176.600 -0.838 0.000 0.991 234 E CA 1.226 57.228 56.400 -0.663 0.000 0.810 234 E CB -0.035 29.120 29.700 -0.908 0.000 0.742 234 E HN 0.699 nan 8.360 nan 0.000 0.466 235 H N -0.461 118.288 119.070 -0.536 0.000 2.512 235 H HA 0.078 4.633 4.556 -0.001 0.000 0.276 235 H C 1.352 176.427 175.328 -0.422 0.000 1.126 235 H CA 0.177 55.885 56.048 -0.567 0.000 1.060 235 H CB 0.344 29.533 29.762 -0.955 0.000 1.646 235 H HN 0.343 nan 8.280 nan 0.000 0.571 236 Q N 0.387 120.047 119.800 -0.233 0.000 2.170 236 Q HA -0.131 4.208 4.340 -0.001 0.000 0.203 236 Q C 0.608 176.534 176.000 -0.124 0.000 0.976 236 Q CA 1.398 57.116 55.803 -0.142 0.000 0.858 236 Q CB 0.080 28.764 28.738 -0.090 0.000 0.907 236 Q HN 0.034 nan 8.270 nan 0.000 0.433 237 D N 1.181 121.503 120.400 -0.130 0.000 2.149 237 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 237 D C 1.820 178.058 176.300 -0.105 0.000 0.990 237 D CA 1.165 55.102 54.000 -0.104 0.000 0.839 237 D CB -0.029 40.712 40.800 -0.099 0.000 0.948 237 D HN 0.413 nan 8.370 nan 0.000 0.460 238 I N -0.329 120.162 120.570 -0.131 0.000 2.400 238 I HA -0.109 4.060 4.170 -0.001 0.000 0.248 238 I C 2.167 178.156 176.117 -0.214 0.000 1.109 238 I CA 0.460 61.671 61.300 -0.148 0.000 1.425 238 I CB 0.084 37.998 38.000 -0.144 0.000 1.094 238 I HN -0.076 nan 8.210 nan 0.000 0.425 239 L N -0.143 120.940 121.223 -0.234 0.000 2.202 239 L HA -0.063 4.276 4.340 -0.001 0.000 0.205 239 L C 2.591 179.402 176.870 -0.099 0.000 1.083 239 L CA 0.539 55.227 54.840 -0.253 0.000 0.790 239 L CB -0.609 41.303 42.059 -0.246 0.000 0.942 239 L HN 0.259 nan 8.230 nan 0.000 0.452 240 Q N 1.150 120.917 119.800 -0.056 0.000 2.061 240 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 240 Q C -0.486 175.515 176.000 0.002 0.000 0.984 240 Q CA 2.074 57.874 55.803 -0.005 0.000 0.846 240 Q CB -1.109 27.622 28.738 -0.011 0.000 0.902 240 Q HN 0.318 nan 8.270 nan 0.000 0.421 241 P HA -0.073 nan 4.420 nan 0.000 0.222 241 P C 1.405 178.720 177.300 0.025 0.000 1.153 241 P CA 1.379 64.476 63.100 -0.005 0.000 0.798 241 P CB -0.262 31.422 31.700 -0.026 0.000 0.796 242 V N -3.769 116.153 119.914 0.014 0.000 3.217 242 V HA 0.259 4.378 4.120 -0.001 0.000 0.264 242 V C 0.974 177.242 176.094 0.291 0.000 1.135 242 V CA 0.362 62.717 62.300 0.092 0.000 1.142 242 V CB -1.633 30.177 31.823 -0.023 0.000 0.754 242 V HN -0.030 nan 8.190 nan 0.000 0.484 243 A N -0.002 122.923 122.820 0.175 0.000 2.316 243 A HA 0.835 5.154 4.320 -0.001 0.000 0.284 243 A C 0.470 177.954 177.584 -0.167 0.000 1.115 243 A CA 0.445 52.516 52.037 0.057 0.000 0.812 243 A CB 0.369 19.430 19.000 0.103 0.000 1.064 243 A HN 1.410 nan 8.150 nan 0.000 0.489 244 G N 0.463 108.764 108.800 -0.833 0.000 2.320 244 G HA2 0.491 4.450 3.960 -0.001 0.000 0.296 244 G HA3 0.491 4.450 3.960 -0.001 0.000 0.296 244 G C -3.512 170.322 174.900 -1.777 0.000 1.306 244 G CA -0.808 43.704 45.100 -0.980 0.000 0.836 244 G HN 0.449 nan 8.290 nan 0.000 0.517 245 P HA 0.262 nan 4.420 nan 0.000 0.258 245 P C 1.061 177.981 177.300 -0.634 0.000 1.172 245 P CA 2.342 65.126 63.100 -0.526 0.000 0.762 245 P CB 0.609 32.232 31.700 -0.128 0.000 0.764 246 G N 2.981 111.485 108.800 -0.493 0.000 2.195 246 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 246 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 246 G C -0.207 174.519 174.900 -0.291 0.000 0.984 246 G CA 0.322 45.292 45.100 -0.217 0.000 0.633 246 G HN 0.915 nan 8.290 nan 0.000 0.525 247 H N -3.505 115.076 119.070 -0.814 0.000 3.287 247 H HA 0.565 5.120 4.556 -0.001 0.000 0.329 247 H C -0.955 173.786 175.328 -0.978 0.000 1.130 247 H CA -1.636 54.067 56.048 -0.574 0.000 1.593 247 H CB -0.296 29.466 29.762 0.000 0.000 1.916 247 H HN 0.325 nan 8.280 nan 0.000 0.503 248 W N 1.787 122.686 121.300 -0.668 0.000 2.689 248 W HA 0.461 5.121 4.660 -0.001 0.000 0.340 248 W C -0.253 175.558 176.519 -1.180 0.000 1.060 248 W CA -0.932 56.007 57.345 -0.677 0.000 1.218 248 W CB 1.252 30.462 29.460 -0.418 0.000 1.410 248 W HN 0.426 nan 8.180 nan 0.000 0.528 249 N N 2.224 120.690 118.700 -0.390 0.000 2.513 249 N HA -0.004 4.735 4.740 -0.001 0.000 0.268 249 N C -1.050 174.370 175.510 -0.150 0.000 1.180 249 N CA 0.363 53.275 53.050 -0.230 0.000 0.948 249 N CB 0.882 39.532 38.487 0.272 0.000 1.083 249 N HN 0.395 nan 8.380 nan 0.000 0.455 250 D N 1.896 122.260 120.400 -0.060 0.000 2.461 250 D HA 0.242 4.882 4.640 -0.001 0.000 0.240 250 D C -1.969 174.365 176.300 0.057 0.000 1.094 250 D CA -1.983 51.994 54.000 -0.039 0.000 0.868 250 D CB 1.430 42.224 40.800 -0.010 0.000 1.062 250 D HN 0.243 nan 8.370 nan 0.000 0.530 251 P HA 0.147 nan 4.420 nan 0.000 0.253 251 P C -0.355 176.999 177.300 0.091 0.000 1.260 251 P CA 0.075 62.962 63.100 -0.355 0.000 0.800 251 P CB 0.417 31.250 31.700 -1.445 0.000 1.162 252 D N -1.513 118.997 120.400 0.185 0.000 10.438 252 D HA -0.101 4.538 4.640 -0.001 0.000 0.353 252 D C -0.202 176.328 176.300 0.382 0.000 3.090 252 D CA -0.046 54.115 54.000 0.270 0.000 2.541 252 D CB -0.985 39.962 40.800 0.245 0.000 1.239 252 D HN -0.119 nan 8.370 nan 0.000 0.972 253 M N 0.518 120.248 119.600 0.217 0.000 2.240 253 M HA 0.184 4.663 4.480 -0.001 0.000 0.317 253 M C 0.349 176.633 176.300 -0.026 0.000 1.087 253 M CA 0.176 55.540 55.300 0.105 0.000 1.176 253 M CB 0.197 32.819 32.600 0.038 0.000 1.439 253 M HN 0.217 nan 8.290 nan 0.000 0.452 254 L N 2.645 123.797 121.223 -0.117 0.000 2.397 254 L HA 0.078 4.417 4.340 -0.001 0.000 0.271 254 L C 0.751 177.501 176.870 -0.200 0.000 1.148 254 L CA -0.103 54.575 54.840 -0.270 0.000 0.825 254 L CB 0.384 42.337 42.059 -0.176 0.000 1.117 254 L HN 0.738 nan 8.230 nan 0.000 0.456 255 L N 3.663 124.752 121.223 -0.224 0.000 2.585 255 L HA 0.224 4.564 4.340 -0.001 0.000 0.226 255 L C 0.559 177.345 176.870 -0.139 0.000 1.113 255 L CA -0.208 54.543 54.840 -0.149 0.000 0.876 255 L CB 0.114 42.110 42.059 -0.104 0.000 1.072 255 L HN 0.514 nan 8.230 nan 0.000 0.468 256 I N 1.057 121.543 120.570 -0.139 0.000 2.741 256 I HA 0.010 4.179 4.170 -0.001 0.000 0.288 256 I C 1.412 177.463 176.117 -0.110 0.000 1.192 256 I CA 1.187 62.424 61.300 -0.105 0.000 1.426 256 I CB 0.238 38.199 38.000 -0.064 0.000 1.367 256 I HN 0.327 nan 8.210 nan 0.000 0.563 257 G N 3.494 112.220 108.800 -0.124 0.000 2.218 257 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 257 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 257 G C 0.430 175.154 174.900 -0.293 0.000 0.994 257 G CA -0.262 44.746 45.100 -0.154 0.000 0.637 257 G HN 0.541 nan 8.290 nan 0.000 0.505 258 N N -0.539 117.967 118.700 -0.323 0.000 2.718 258 N HA 0.673 5.412 4.740 -0.001 0.000 0.298 258 N C 0.986 176.136 175.510 -0.600 0.000 1.369 258 N CA 0.257 52.969 53.050 -0.564 0.000 0.839 258 N CB -0.250 38.051 38.487 -0.311 0.000 1.108 258 N HN 0.064 nan 8.380 nan 0.000 0.489 259 F N -0.669 119.243 119.950 -0.063 0.000 2.680 259 F HA 0.366 4.892 4.527 -0.002 0.000 0.290 259 F C 2.167 177.951 175.800 -0.026 0.000 1.114 259 F CA -0.056 57.916 58.000 -0.047 0.000 1.333 259 F CB -0.349 38.617 39.000 -0.055 0.000 1.091 259 F HN 0.432 nan 8.300 nan 0.000 0.606 260 G N 0.709 109.603 108.800 0.156 0.000 2.539 260 G HA2 0.146 4.105 3.960 -0.001 0.000 0.215 260 G HA3 0.146 4.105 3.960 -0.001 0.000 0.215 260 G C 0.607 175.564 174.900 0.095 0.000 1.141 260 G CA 0.092 45.270 45.100 0.130 0.000 0.806 260 G HN 0.058 nan 8.290 nan 0.000 0.533 261 L N 2.215 123.463 121.223 0.042 0.000 2.289 261 L HA 0.379 4.719 4.340 -0.001 0.000 0.285 261 L C 0.846 177.670 176.870 -0.077 0.000 1.049 261 L CA -0.765 54.069 54.840 -0.010 0.000 0.804 261 L CB 1.739 43.788 42.059 -0.016 0.000 1.195 261 L HN 0.176 nan 8.230 nan 0.000 0.428 262 S N 2.024 117.641 115.700 -0.138 0.000 2.626 262 S HA 0.089 4.558 4.470 -0.001 0.000 0.257 262 S C 0.923 175.424 174.600 -0.164 0.000 1.288 262 S CA -0.572 57.541 58.200 -0.144 0.000 0.980 262 S CB 0.852 63.947 63.200 -0.175 0.000 0.975 262 S HN 0.574 nan 8.310 nan 0.000 0.577 263 L N 0.847 121.984 121.223 -0.143 0.000 1.989 263 L HA -0.072 4.267 4.340 -0.001 0.000 0.211 263 L C 2.558 179.312 176.870 -0.193 0.000 1.071 263 L CA 1.997 56.749 54.840 -0.147 0.000 0.749 263 L CB -1.321 40.665 42.059 -0.121 0.000 0.890 263 L HN 0.760 nan 8.230 nan 0.000 0.431 264 E N -0.317 119.759 120.200 -0.206 0.000 2.085 264 E HA -0.272 4.077 4.350 -0.001 0.000 0.194 264 E C 2.190 178.622 176.600 -0.280 0.000 0.994 264 E CA 1.669 57.936 56.400 -0.221 0.000 0.801 264 E CB -0.263 29.321 29.700 -0.194 0.000 0.743 264 E HN 0.701 nan 8.360 nan 0.000 0.453 265 Q N 0.086 119.634 119.800 -0.420 0.000 2.167 265 Q HA -0.036 4.303 4.340 -0.001 0.000 0.202 265 Q C 2.314 178.170 176.000 -0.240 0.000 0.970 265 Q CA 1.183 56.609 55.803 -0.627 0.000 0.855 265 Q CB 0.045 28.242 28.738 -0.901 0.000 0.911 265 Q HN 0.060 nan 8.270 nan 0.000 0.438 266 S N 0.462 116.052 115.700 -0.183 0.000 2.355 266 S HA -0.095 4.374 4.470 -0.001 0.000 0.222 266 S C 1.762 176.311 174.600 -0.087 0.000 1.031 266 S CA 0.962 59.093 58.200 -0.114 0.000 0.993 266 S CB -0.083 63.052 63.200 -0.108 0.000 0.859 266 S HN 0.308 nan 8.310 nan 0.000 0.453 267 R N 1.030 121.445 120.500 -0.142 0.000 2.115 267 R HA 0.047 4.386 4.340 -0.001 0.000 0.230 267 R C 2.505 178.818 176.300 0.022 0.000 1.111 267 R CA 1.071 57.078 56.100 -0.154 0.000 0.976 267 R CB -0.405 29.543 30.300 -0.587 0.000 0.870 267 R HN 0.392 nan 8.270 nan 0.000 0.445 268 A N 0.995 123.803 122.820 -0.020 0.000 1.873 268 A HA -0.218 4.101 4.320 -0.001 0.000 0.215 268 A C 2.099 179.677 177.584 -0.010 0.000 1.186 268 A CA 1.155 53.206 52.037 0.024 0.000 0.616 268 A CB -0.481 18.594 19.000 0.124 0.000 0.823 268 A HN 0.309 nan 8.150 nan 0.000 0.442 269 Q N -1.462 118.335 119.800 -0.005 0.000 2.084 269 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 269 Q C 2.072 178.001 176.000 -0.117 0.000 0.978 269 Q CA 2.012 57.713 55.803 -0.170 0.000 0.844 269 Q CB -0.201 28.305 28.738 -0.386 0.000 0.898 269 Q HN 0.582 nan 8.270 nan 0.000 0.426 270 M N 0.239 119.819 119.600 -0.033 0.000 2.080 270 M HA -0.160 4.319 4.480 -0.001 0.000 0.260 270 M C 1.912 178.271 176.300 0.099 0.000 1.068 270 M CA 2.091 57.425 55.300 0.057 0.000 1.109 270 M CB -0.471 32.218 32.600 0.147 0.000 1.342 270 M HN 0.257 nan 8.290 nan 0.000 0.405 271 A N -0.437 122.449 122.820 0.111 0.000 1.898 271 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 271 A C 2.142 179.720 177.584 -0.009 0.000 1.181 271 A CA 1.717 53.793 52.037 0.065 0.000 0.620 271 A CB -1.019 18.054 19.000 0.121 0.000 0.819 271 A HN 0.569 nan 8.150 nan 0.000 0.442 272 L N -2.399 118.795 121.223 -0.048 0.000 2.109 272 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 272 L C 2.587 179.481 176.870 0.039 0.000 1.086 272 L CA 0.694 55.443 54.840 -0.151 0.000 0.760 272 L CB -0.386 41.494 42.059 -0.298 0.000 0.910 272 L HN 0.597 nan 8.230 nan 0.000 0.437 273 W N 0.253 121.432 121.300 -0.202 0.000 2.402 273 W HA -0.168 4.491 4.660 -0.001 0.000 0.286 273 W C 2.419 178.848 176.519 -0.150 0.000 1.221 273 W CA 1.052 58.291 57.345 -0.177 0.000 1.257 273 W CB -0.155 29.225 29.460 -0.132 0.000 1.120 273 W HN 0.163 nan 8.180 nan 0.000 0.551 274 T N 0.712 115.324 114.554 0.096 0.000 2.737 274 T HA -0.195 4.154 4.350 -0.001 0.000 0.265 274 T C 1.875 176.562 174.700 -0.022 0.000 1.038 274 T CA 2.047 64.154 62.100 0.012 0.000 1.144 274 T CB -0.657 68.218 68.868 0.012 0.000 0.866 274 T HN 0.099 nan 8.240 nan 0.000 0.434 275 V N 0.195 120.095 119.914 -0.023 0.000 2.759 275 V HA 0.083 4.202 4.120 -0.001 0.000 0.256 275 V C 1.968 178.053 176.094 -0.015 0.000 1.080 275 V CA 1.358 63.655 62.300 -0.005 0.000 1.101 275 V CB -1.114 30.718 31.823 0.015 0.000 0.698 275 V HN 0.422 nan 8.190 nan 0.000 0.477 276 L N 0.881 122.053 121.223 -0.086 0.000 2.612 276 L HA 0.492 4.831 4.340 -0.001 0.000 0.230 276 L C 1.639 178.443 176.870 -0.110 0.000 1.140 276 L CA 0.393 55.160 54.840 -0.122 0.000 0.896 276 L CB -0.745 41.126 42.059 -0.313 0.000 1.065 276 L HN 0.485 nan 8.230 nan 0.000 0.447 277 A N 0.527 123.291 122.820 -0.094 0.000 2.640 277 A HA -0.159 4.160 4.320 -0.001 0.000 0.300 277 A C 0.773 178.203 177.584 -0.256 0.000 1.499 277 A CA 0.606 52.558 52.037 -0.141 0.000 0.759 277 A CB -1.837 17.190 19.000 0.045 0.000 1.048 277 A HN 0.462 nan 8.150 nan 0.000 0.450 278 A N -0.158 122.498 122.820 -0.273 0.000 2.286 278 A HA 0.721 5.040 4.320 -0.001 0.000 0.286 278 A C -1.806 175.615 177.584 -0.271 0.000 1.097 278 A CA -1.489 50.357 52.037 -0.319 0.000 0.821 278 A CB 0.089 18.790 19.000 -0.499 0.000 1.076 278 A HN 0.381 nan 8.150 nan 0.000 0.490 279 P HA 0.112 nan 4.420 nan 0.000 0.265 279 P C -0.803 176.505 177.300 0.013 0.000 1.187 279 P CA 0.430 63.434 63.100 -0.160 0.000 0.766 279 P CB 0.251 31.899 31.700 -0.087 0.000 0.820 280 L N 3.791 125.019 121.223 0.008 0.000 2.475 280 L HA 0.303 4.642 4.340 -0.001 0.000 0.253 280 L C -0.097 176.904 176.870 0.218 0.000 1.137 280 L CA -0.112 54.806 54.840 0.130 0.000 1.058 280 L CB -0.370 41.731 42.059 0.070 0.000 1.382 280 L HN 0.217 nan 8.230 nan 0.000 0.416 281 L N 2.824 124.149 121.223 0.170 0.000 2.283 281 L HA 0.435 4.774 4.340 -0.001 0.000 0.281 281 L C 0.273 177.178 176.870 0.059 0.000 1.033 281 L CA -0.208 54.718 54.840 0.143 0.000 0.848 281 L CB 1.173 43.289 42.059 0.094 0.000 1.226 281 L HN 0.528 nan 8.230 nan 0.000 0.429 282 M N 1.638 121.265 119.600 0.045 0.000 2.245 282 M HA 0.111 4.590 4.480 -0.001 0.000 0.330 282 M C 0.430 176.553 176.300 -0.294 0.000 1.098 282 M CA 0.603 55.846 55.300 -0.094 0.000 1.172 282 M CB 0.899 33.421 32.600 -0.129 0.000 1.467 282 M HN 0.450 nan 8.290 nan 0.000 0.454 283 S N 0.986 116.502 115.700 -0.306 0.000 2.385 283 S HA 0.426 4.895 4.470 -0.001 0.000 0.191 283 S C -0.995 173.470 174.600 -0.225 0.000 1.196 283 S CA -0.446 57.475 58.200 -0.465 0.000 1.178 283 S CB 0.693 63.688 63.200 -0.341 0.000 1.258 283 S HN 0.839 nan 8.310 nan 0.000 0.430 284 T N 1.652 116.216 114.554 0.017 0.000 2.830 284 T HA 0.303 4.652 4.350 -0.001 0.000 0.322 284 T C -2.150 172.733 174.700 0.307 0.000 1.501 284 T CA -0.489 61.627 62.100 0.026 0.000 1.036 284 T CB 1.662 70.483 68.868 -0.078 0.000 1.379 284 T HN 0.356 nan 8.240 nan 0.000 0.493 285 D N 2.887 123.369 120.400 0.137 0.000 2.359 285 D HA 0.172 4.811 4.640 -0.001 0.000 0.250 285 D C 1.477 177.838 176.300 0.102 0.000 1.264 285 D CA -0.073 54.084 54.000 0.263 0.000 0.911 285 D CB 0.250 41.171 40.800 0.202 0.000 1.056 285 D HN 0.491 nan 8.370 nan 0.000 0.499 286 L N 3.301 124.543 121.223 0.032 0.000 2.456 286 L HA -0.047 4.292 4.340 -0.001 0.000 0.224 286 L C 2.221 179.108 176.870 0.028 0.000 1.148 286 L CA 0.495 55.305 54.840 -0.050 0.000 0.825 286 L CB -0.059 41.824 42.059 -0.294 0.000 0.937 286 L HN 0.238 nan 8.230 nan 0.000 0.450 287 R N -0.337 120.171 120.500 0.013 0.000 2.153 287 R HA -0.054 4.285 4.340 -0.001 0.000 0.218 287 R C 1.845 178.166 176.300 0.036 0.000 1.072 287 R CA 1.653 57.764 56.100 0.019 0.000 0.990 287 R CB -0.186 30.113 30.300 -0.001 0.000 0.889 287 R HN 0.396 nan 8.270 nan 0.000 0.452 288 T N -2.591 111.986 114.554 0.039 0.000 3.043 288 T HA 0.266 4.615 4.350 -0.001 0.000 0.272 288 T C 0.612 175.324 174.700 0.019 0.000 0.990 288 T CA -0.480 61.636 62.100 0.027 0.000 0.897 288 T CB 0.089 68.970 68.868 0.022 0.000 1.111 288 T HN 0.056 nan 8.240 nan 0.000 0.529 289 I N 4.313 124.907 120.570 0.040 0.000 2.752 289 I HA 0.119 4.289 4.170 -0.001 0.000 0.289 289 I C 0.685 176.828 176.117 0.044 0.000 1.197 289 I CA -0.101 61.226 61.300 0.044 0.000 1.432 289 I CB 0.622 38.694 38.000 0.121 0.000 1.359 289 I HN 0.489 nan 8.210 nan 0.000 0.571 290 S N 5.978 121.686 115.700 0.014 0.000 2.585 290 S HA 0.282 4.751 4.470 -0.001 0.000 0.273 290 S C 1.187 175.797 174.600 0.017 0.000 1.339 290 S CA -0.222 57.982 58.200 0.006 0.000 1.028 290 S CB 1.659 64.850 63.200 -0.015 0.000 0.906 290 S HN 0.824 nan 8.310 nan 0.000 0.528 291 A N 1.197 124.019 122.820 0.002 0.000 1.940 291 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 291 A C 2.301 179.882 177.584 -0.004 0.000 1.176 291 A CA 1.884 53.915 52.037 -0.009 0.000 0.631 291 A CB -1.106 17.884 19.000 -0.017 0.000 0.814 291 A HN 0.956 nan 8.150 nan 0.000 0.446 292 Q N -0.589 119.208 119.800 -0.004 0.000 2.084 292 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 292 Q C 1.730 177.734 176.000 0.008 0.000 0.978 292 Q CA 1.615 57.415 55.803 -0.006 0.000 0.844 292 Q CB -0.111 28.615 28.738 -0.021 0.000 0.898 292 Q HN 0.675 nan 8.270 nan 0.000 0.426 293 N N 0.097 118.805 118.700 0.013 0.000 2.270 293 N HA -0.131 4.608 4.740 -0.001 0.000 0.181 293 N C 1.610 177.182 175.510 0.103 0.000 1.016 293 N CA 0.967 54.039 53.050 0.038 0.000 0.870 293 N CB -0.191 38.303 38.487 0.012 0.000 0.979 293 N HN 0.324 nan 8.380 nan 0.000 0.431 294 M N 0.849 120.508 119.600 0.099 0.000 2.117 294 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 294 M C 0.794 177.095 176.300 0.001 0.000 1.065 294 M CA 1.588 56.932 55.300 0.073 0.000 1.114 294 M CB 0.050 32.621 32.600 -0.049 0.000 1.361 294 M HN -0.105 nan 8.290 nan 0.000 0.408 295 D N 0.573 120.980 120.400 0.012 0.000 2.149 295 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 295 D C 1.834 178.194 176.300 0.099 0.000 0.990 295 D CA 1.415 55.432 54.000 0.029 0.000 0.839 295 D CB -0.344 40.477 40.800 0.034 0.000 0.948 295 D HN 0.456 nan 8.370 nan 0.000 0.460 296 I N 0.314 120.964 120.570 0.133 0.000 2.090 296 I HA -0.246 3.924 4.170 -0.001 0.000 0.236 296 I C 2.389 178.629 176.117 0.205 0.000 1.064 296 I CA 0.832 62.262 61.300 0.218 0.000 1.324 296 I CB -0.281 37.814 38.000 0.159 0.000 1.044 296 I HN -0.050 nan 8.210 nan 0.000 0.399 297 L N -0.059 121.291 121.223 0.211 0.000 2.191 297 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 297 L C 1.897 178.979 176.870 0.354 0.000 1.103 297 L CA 1.267 56.293 54.840 0.310 0.000 0.769 297 L CB -0.415 41.878 42.059 0.390 0.000 0.908 297 L HN 0.359 nan 8.230 nan 0.000 0.438 298 Q N -0.590 119.311 119.800 0.169 0.000 2.204 298 Q HA 0.082 4.421 4.340 -0.001 0.000 0.209 298 Q C 0.097 176.124 176.000 0.046 0.000 0.861 298 Q CA -0.348 55.507 55.803 0.086 0.000 0.971 298 Q CB 0.099 28.743 28.738 -0.157 0.000 1.095 298 Q HN 0.275 nan 8.270 nan 0.000 0.486 299 N N 2.474 121.211 118.700 0.062 0.000 2.429 299 N HA -0.015 4.724 4.740 -0.001 0.000 0.271 299 N C -1.976 173.518 175.510 -0.028 0.000 1.272 299 N CA -1.110 51.942 53.050 0.003 0.000 0.921 299 N CB 1.150 39.618 38.487 -0.031 0.000 1.128 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 P HA -0.112 nan 4.420 nan 0.000 0.217 300 P C 1.524 178.761 177.300 -0.105 0.000 1.151 300 P CA 0.403 63.465 63.100 -0.065 0.000 0.828 300 P CB 0.336 31.996 31.700 -0.066 0.000 0.788 301 L N -1.330 119.814 121.223 -0.130 0.000 2.072 301 L HA -0.012 4.327 4.340 -0.001 0.000 0.205 301 L C 2.327 179.092 176.870 -0.174 0.000 1.079 301 L CA 1.805 56.529 54.840 -0.194 0.000 0.752 301 L CB -1.387 40.553 42.059 -0.199 0.000 0.906 301 L HN -0.128 nan 8.230 nan 0.000 0.436 302 M N -0.423 119.091 119.600 -0.144 0.000 2.080 302 M HA -0.230 4.249 4.480 -0.001 0.000 0.260 302 M C 2.105 178.355 176.300 -0.083 0.000 1.068 302 M CA 2.024 57.253 55.300 -0.118 0.000 1.109 302 M CB -0.471 32.055 32.600 -0.123 0.000 1.342 302 M HN 0.286 nan 8.290 nan 0.000 0.405 303 I N -0.413 120.112 120.570 -0.075 0.000 2.226 303 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 303 I C 2.453 178.507 176.117 -0.105 0.000 1.100 303 I CA 1.580 62.828 61.300 -0.086 0.000 1.374 303 I CB -0.637 37.317 38.000 -0.077 0.000 1.057 303 I HN 0.383 nan 8.210 nan 0.000 0.413 304 K N 1.570 121.900 120.400 -0.117 0.000 2.063 304 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 304 K C 2.116 178.655 176.600 -0.102 0.000 1.048 304 K CA 1.749 57.961 56.287 -0.125 0.000 0.928 304 K CB -0.162 32.229 32.500 -0.182 0.000 0.713 304 K HN 0.272 nan 8.250 nan 0.000 0.442 305 I N 1.564 122.075 120.570 -0.100 0.000 2.202 305 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 305 I C 2.629 178.727 176.117 -0.032 0.000 1.091 305 I CA 1.215 62.498 61.300 -0.028 0.000 1.368 305 I CB -0.570 37.436 38.000 0.009 0.000 1.058 305 I HN 0.401 nan 8.210 nan 0.000 0.410 306 N N 0.914 119.574 118.700 -0.066 0.000 2.104 306 N HA -0.220 4.519 4.740 -0.001 0.000 0.190 306 N C 1.478 176.902 175.510 -0.143 0.000 1.024 306 N CA 1.343 54.331 53.050 -0.103 0.000 0.853 306 N CB 0.070 38.490 38.487 -0.112 0.000 1.008 306 N HN 0.359 nan 8.380 nan 0.000 0.424 307 Q N 1.190 120.917 119.800 -0.121 0.000 2.282 307 Q HA 0.025 4.364 4.340 -0.001 0.000 0.205 307 Q C -0.650 175.321 176.000 -0.049 0.000 0.915 307 Q CA -0.065 55.670 55.803 -0.114 0.000 0.949 307 Q CB -0.706 27.970 28.738 -0.103 0.000 1.035 307 Q HN 0.384 nan 8.270 nan 0.000 0.484 308 D N 1.321 121.707 120.400 -0.023 0.000 2.533 308 D HA -0.056 4.584 4.640 -0.001 0.000 0.236 308 D C -1.470 174.866 176.300 0.060 0.000 1.137 308 D CA -0.999 53.017 54.000 0.028 0.000 0.867 308 D CB 1.110 41.945 40.800 0.058 0.000 1.170 308 D HN -0.062 nan 8.370 nan 0.000 0.474 309 P HA -0.123 nan 4.420 nan 0.000 0.219 309 P C 1.258 178.614 177.300 0.094 0.000 1.146 309 P CA 0.893 64.038 63.100 0.075 0.000 0.808 309 P CB 0.144 31.877 31.700 0.056 0.000 0.779 310 L N -2.170 119.107 121.223 0.091 0.000 2.201 310 L HA 0.028 4.368 4.340 -0.001 0.000 0.212 310 L C 1.586 178.523 176.870 0.112 0.000 1.105 310 L CA 1.050 55.942 54.840 0.087 0.000 0.775 310 L CB -1.403 40.703 42.059 0.078 0.000 0.913 310 L HN 0.126 nan 8.230 nan 0.000 0.440 311 G N 1.280 110.187 108.800 0.179 0.000 2.249 311 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.273 311 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.273 311 G C 0.110 175.149 174.900 0.232 0.000 1.036 311 G CA -0.018 45.284 45.100 0.336 0.000 0.824 311 G HN 0.343 nan 8.290 nan 0.000 0.504 312 I N 0.651 121.309 120.570 0.147 0.000 2.301 312 I HA 0.180 4.349 4.170 -0.001 0.000 0.292 312 I C 0.973 177.155 176.117 0.109 0.000 1.046 312 I CA -0.435 60.926 61.300 0.103 0.000 1.282 312 I CB 1.199 39.241 38.000 0.070 0.000 1.409 312 I HN 0.329 nan 8.210 nan 0.000 0.484 313 Q N 4.678 124.546 119.800 0.113 0.000 2.330 313 Q HA 0.202 4.541 4.340 -0.001 0.000 0.279 313 Q C 0.499 176.537 176.000 0.063 0.000 1.024 313 Q CA -0.021 55.837 55.803 0.092 0.000 0.900 313 Q CB 1.000 29.794 28.738 0.094 0.000 1.221 313 Q HN 0.803 nan 8.270 nan 0.000 0.396 314 G N 3.422 112.258 108.800 0.061 0.000 2.588 314 G HA2 0.465 4.424 3.960 -0.001 0.000 0.278 314 G HA3 0.465 4.424 3.960 -0.001 0.000 0.278 314 G C -0.787 174.157 174.900 0.073 0.000 1.307 314 G CA -0.532 44.609 45.100 0.068 0.000 1.016 314 G HN 0.708 nan 8.290 nan 0.000 0.503 315 R N -1.312 119.232 120.500 0.073 0.000 2.739 315 R HA 0.343 4.683 4.340 -0.001 0.000 0.271 315 R C -0.610 175.636 176.300 -0.091 0.000 1.010 315 R CA -1.002 55.105 56.100 0.010 0.000 0.897 315 R CB 2.064 32.338 30.300 -0.043 0.000 1.236 315 R HN 0.464 nan 8.270 nan 0.000 0.466 316 R N 2.974 123.273 120.500 -0.334 0.000 2.316 316 R HA 0.123 4.462 4.340 -0.001 0.000 0.314 316 R C 0.723 176.837 176.300 -0.310 0.000 1.069 316 R CA 0.204 55.887 56.100 -0.695 0.000 0.959 316 R CB 0.418 30.206 30.300 -0.854 0.000 0.987 316 R HN 0.745 nan 8.270 nan 0.000 0.446 317 I N -0.169 120.279 120.570 -0.204 0.000 4.070 317 I HA 0.282 4.451 4.170 -0.001 0.000 0.328 317 I C 0.193 176.308 176.117 -0.003 0.000 1.298 317 I CA -0.007 61.248 61.300 -0.075 0.000 1.173 317 I CB 0.262 38.253 38.000 -0.015 0.000 1.051 317 I HN 0.409 nan 8.210 nan 0.000 0.409 318 H N 2.088 121.093 119.070 -0.108 0.000 3.029 318 H HA 0.515 5.070 4.556 -0.001 0.000 0.358 318 H C -1.672 173.616 175.328 -0.067 0.000 1.129 318 H CA -0.710 55.314 56.048 -0.040 0.000 1.230 318 H CB 2.636 32.429 29.762 0.052 0.000 1.827 318 H HN 0.077 nan 8.280 nan 0.000 0.530 319 K N 3.573 123.966 120.400 -0.012 0.000 2.471 319 K HA 0.304 4.624 4.320 -0.001 0.000 0.252 319 K C -0.970 175.668 176.600 0.063 0.000 0.938 319 K CA -0.556 55.740 56.287 0.015 0.000 0.796 319 K CB 1.813 34.279 32.500 -0.056 0.000 1.161 319 K HN 0.600 nan 8.250 nan 0.000 0.425 320 E N 2.743 122.999 120.200 0.094 0.000 2.235 320 E HA 0.147 4.496 4.350 -0.001 0.000 0.265 320 E C 0.092 176.709 176.600 0.028 0.000 0.940 320 E CA -0.682 55.784 56.400 0.110 0.000 0.819 320 E CB 1.931 31.751 29.700 0.200 0.000 1.206 320 E HN 0.606 nan 8.360 nan 0.000 0.409 321 K N -0.526 119.895 120.400 0.034 0.000 2.362 321 K HA -0.078 4.242 4.320 -0.001 0.000 0.200 321 K C 1.504 178.090 176.600 -0.023 0.000 1.046 321 K CA 1.339 57.630 56.287 0.005 0.000 0.952 321 K CB -0.109 32.402 32.500 0.018 0.000 0.753 321 K HN 0.315 nan 8.250 nan 0.000 0.466 322 S N 1.378 117.057 115.700 -0.034 0.000 2.603 322 S HA 0.027 4.496 4.470 -0.001 0.000 0.229 322 S C 1.016 175.449 174.600 -0.277 0.000 0.972 322 S CA 0.487 58.591 58.200 -0.161 0.000 0.935 322 S CB -0.819 62.263 63.200 -0.197 0.000 0.769 322 S HN 0.484 nan 8.310 nan 0.000 0.536 323 L N -0.629 120.489 121.223 -0.175 0.000 4.496 323 L HA -0.127 4.212 4.340 -0.001 0.000 0.419 323 L C -0.593 176.124 176.870 -0.255 0.000 1.139 323 L CA -0.144 54.585 54.840 -0.185 0.000 0.975 323 L CB -1.978 39.979 42.059 -0.169 0.000 2.099 323 L HN 0.387 nan 8.230 nan 0.000 0.818 324 I N 1.408 121.813 120.570 -0.276 0.000 2.371 324 I HA 0.229 4.399 4.170 -0.001 0.000 0.290 324 I C 0.987 176.998 176.117 -0.177 0.000 1.028 324 I CA 0.330 61.444 61.300 -0.309 0.000 1.345 324 I CB 1.025 38.713 38.000 -0.519 0.000 1.407 324 I HN 0.147 nan 8.210 nan 0.000 0.501 325 E N 4.930 125.087 120.200 -0.073 0.000 2.191 325 E HA 0.571 4.920 4.350 -0.001 0.000 0.274 325 E C -1.101 175.575 176.600 0.126 0.000 0.948 325 E CA -0.787 55.652 56.400 0.065 0.000 0.802 325 E CB 2.788 32.624 29.700 0.228 0.000 1.137 325 E HN 0.269 nan 8.360 nan 0.000 0.397 326 V N 3.181 123.137 119.914 0.070 0.000 2.448 326 V HA 0.301 4.420 4.120 -0.001 0.000 0.295 326 V C -1.095 174.982 176.094 -0.029 0.000 1.025 326 V CA -0.819 61.517 62.300 0.059 0.000 0.859 326 V CB 0.348 32.220 31.823 0.082 0.000 0.988 326 V HN 0.560 nan 8.190 nan 0.000 0.431 327 Y N 4.005 124.272 120.300 -0.055 0.000 2.420 327 Y HA 0.743 5.292 4.550 -0.001 0.000 0.334 327 Y C 0.219 176.080 175.900 -0.065 0.000 1.094 327 Y CA -0.981 57.095 58.100 -0.040 0.000 1.126 327 Y CB 1.927 40.366 38.460 -0.035 0.000 1.217 327 Y HN 0.454 nan 8.280 nan 0.000 0.462 328 M N 4.037 123.699 119.600 0.103 0.000 2.267 328 M HA 0.420 4.899 4.480 -0.001 0.000 0.289 328 M C -1.726 174.617 176.300 0.071 0.000 1.043 328 M CA -0.622 54.720 55.300 0.070 0.000 0.928 328 M CB 2.072 34.691 32.600 0.032 0.000 1.613 328 M HN 0.891 nan 8.290 nan 0.000 0.450 329 R N 6.036 126.586 120.500 0.083 0.000 2.393 329 R HA 0.652 4.991 4.340 -0.001 0.000 0.315 329 R C -2.724 173.628 176.300 0.086 0.000 0.952 329 R CA -1.295 54.852 56.100 0.078 0.000 0.842 329 R CB 1.728 32.075 30.300 0.080 0.000 1.163 329 R HN 0.320 nan 8.270 nan 0.000 0.450 330 P HA 0.120 nan 4.420 nan 0.000 0.271 330 P C -0.906 176.452 177.300 0.097 0.000 1.216 330 P CA 0.047 63.191 63.100 0.074 0.000 0.771 330 P CB 0.744 32.473 31.700 0.048 0.000 0.864 331 L N 0.757 122.050 121.223 0.117 0.000 2.257 331 L HA 0.522 4.862 4.340 -0.001 0.000 0.257 331 L C 0.535 177.478 176.870 0.121 0.000 1.033 331 L CA -1.081 53.839 54.840 0.134 0.000 0.835 331 L CB 1.640 43.817 42.059 0.197 0.000 1.398 331 L HN 0.277 nan 8.230 nan 0.000 0.429 332 S N -0.288 115.483 115.700 0.118 0.000 2.589 332 S HA 0.176 4.645 4.470 -0.001 0.000 0.265 332 S C 0.308 174.972 174.600 0.108 0.000 1.342 332 S CA -0.476 57.783 58.200 0.098 0.000 1.005 332 S CB 0.452 63.700 63.200 0.081 0.000 0.909 332 S HN 0.741 nan 8.310 nan 0.000 0.555 333 N N 0.877 119.629 118.700 0.086 0.000 2.754 333 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 333 N C -0.447 175.122 175.510 0.098 0.000 1.093 333 N CA 1.031 54.130 53.050 0.082 0.000 0.699 333 N CB -1.092 37.441 38.487 0.077 0.000 1.016 333 N HN 0.805 nan 8.380 nan 0.000 0.552 334 K N -4.117 116.346 120.400 0.104 0.000 3.274 334 K HA -0.232 4.088 4.320 -0.001 0.000 0.300 334 K C 0.481 177.184 176.600 0.172 0.000 1.230 334 K CA 1.391 57.757 56.287 0.132 0.000 0.884 334 K CB -1.957 30.615 32.500 0.121 0.000 1.242 334 K HN 0.645 nan 8.250 nan 0.000 0.467 335 A N 0.664 123.567 122.820 0.138 0.000 2.271 335 A HA 0.658 4.977 4.320 -0.001 0.000 0.288 335 A C 0.242 177.893 177.584 0.111 0.000 1.094 335 A CA -0.082 52.006 52.037 0.085 0.000 0.828 335 A CB 0.932 19.933 19.000 0.001 0.000 1.091 335 A HN 0.155 nan 8.150 nan 0.000 0.493 336 S N -1.176 114.563 115.700 0.065 0.000 2.595 336 S HA 0.730 5.199 4.470 -0.001 0.000 0.281 336 S C -0.610 174.073 174.600 0.138 0.000 1.117 336 S CA 0.006 58.291 58.200 0.142 0.000 0.873 336 S CB 1.903 65.260 63.200 0.261 0.000 1.108 336 S HN 1.458 nan 8.310 nan 0.000 0.477 337 A N 2.154 125.078 122.820 0.173 0.000 2.303 337 A HA 0.796 5.115 4.320 -0.001 0.000 0.320 337 A C -1.085 176.569 177.584 0.118 0.000 1.192 337 A CA -0.501 51.644 52.037 0.180 0.000 0.821 337 A CB 0.221 19.322 19.000 0.169 0.000 1.188 337 A HN 0.728 nan 8.150 nan 0.000 0.492 338 L N 2.946 124.218 121.223 0.081 0.000 2.322 338 L HA 0.561 4.900 4.340 -0.001 0.000 0.281 338 L C -0.890 175.818 176.870 -0.269 0.000 1.014 338 L CA -0.865 53.890 54.840 -0.143 0.000 0.815 338 L CB 2.014 43.903 42.059 -0.283 0.000 1.247 338 L HN 0.417 nan 8.230 nan 0.000 0.421 339 V N 3.619 123.362 119.914 -0.285 0.000 2.350 339 V HA 0.367 4.486 4.120 -0.001 0.000 0.285 339 V C -0.562 175.390 176.094 -0.237 0.000 1.014 339 V CA -0.429 61.764 62.300 -0.179 0.000 0.831 339 V CB 1.260 33.056 31.823 -0.046 0.000 1.000 339 V HN 0.366 nan 8.190 nan 0.000 0.433 340 F N 5.414 125.405 119.950 0.068 0.000 2.404 340 F HA 0.497 5.023 4.527 -0.001 0.000 0.358 340 F C -0.194 175.696 175.800 0.150 0.000 1.120 340 F CA -0.540 57.478 58.000 0.029 0.000 1.144 340 F CB 0.723 39.671 39.000 -0.087 0.000 1.133 340 F HN 0.429 nan 8.300 nan 0.000 0.495 341 F N 2.843 122.869 119.950 0.126 0.000 2.449 341 F HA 0.477 5.003 4.527 -0.001 0.000 0.342 341 F C -0.147 175.694 175.800 0.068 0.000 1.127 341 F CA -0.713 57.358 58.000 0.119 0.000 0.975 341 F CB 1.107 40.205 39.000 0.162 0.000 1.146 341 F HN 0.357 nan 8.300 nan 0.000 0.444 342 S N 5.503 121.081 115.700 -0.203 0.000 2.410 342 S HA 0.229 4.699 4.470 -0.001 0.000 0.304 342 S C 0.316 174.562 174.600 -0.591 0.000 1.095 342 S CA -0.677 57.313 58.200 -0.350 0.000 1.089 342 S CB 0.414 63.533 63.200 -0.134 0.000 0.968 342 S HN 0.890 nan 8.310 nan 0.000 0.480 343 C N 5.361 124.315 119.300 -0.578 0.000 2.613 343 C HA 0.267 4.726 4.460 -0.001 0.000 0.273 343 C C 1.291 176.186 174.990 -0.158 0.000 1.304 343 C CA -0.443 58.351 59.018 -0.374 0.000 1.702 343 C CB -1.841 25.714 27.740 -0.308 0.000 1.792 343 C HN 0.746 nan 8.230 nan 0.000 0.588 344 R N 1.303 121.703 120.500 -0.167 0.000 2.694 344 R HA 0.247 4.586 4.340 -0.001 0.000 0.268 344 R C 0.862 177.144 176.300 -0.030 0.000 1.061 344 R CA 0.742 56.784 56.100 -0.097 0.000 1.133 344 R CB 0.163 30.390 30.300 -0.121 0.000 1.020 344 R HN 0.437 nan 8.270 nan 0.000 0.475 345 T N -2.937 111.616 114.554 -0.001 0.000 3.380 345 T HA 0.075 4.425 4.350 -0.001 0.000 0.289 345 T C 0.061 174.774 174.700 0.020 0.000 1.012 345 T CA -0.512 61.602 62.100 0.023 0.000 0.944 345 T CB -0.044 68.855 68.868 0.051 0.000 1.172 345 T HN 0.660 nan 8.240 nan 0.000 0.502 346 D N 1.796 122.207 120.400 0.018 0.000 3.161 346 D HA 0.284 4.923 4.640 -0.001 0.000 0.287 346 D C 0.766 177.084 176.300 0.030 0.000 1.343 346 D CA 0.269 54.286 54.000 0.028 0.000 1.070 346 D CB 0.103 40.926 40.800 0.038 0.000 1.188 346 D HN 0.623 nan 8.370 nan 0.000 0.409 347 M N -2.549 117.078 119.600 0.044 0.000 2.949 347 M HA 0.572 5.052 4.480 -0.001 0.000 0.270 347 M C -3.063 173.279 176.300 0.069 0.000 1.221 347 M CA -1.792 53.535 55.300 0.045 0.000 0.818 347 M CB 2.030 34.657 32.600 0.045 0.000 1.635 347 M HN -0.391 nan 8.290 nan 0.000 0.492 348 P HA 0.073 nan 4.420 nan 0.000 0.266 348 P C -1.952 175.421 177.300 0.122 0.000 1.193 348 P CA 0.541 63.684 63.100 0.072 0.000 0.770 348 P CB 0.035 31.756 31.700 0.035 0.000 0.836 349 Y N 2.081 122.375 120.300 -0.009 0.000 2.361 349 Y HA 0.398 4.947 4.550 -0.001 0.000 0.337 349 Y C 0.170 176.052 175.900 -0.029 0.000 0.965 349 Y CA -1.000 57.096 58.100 -0.007 0.000 1.091 349 Y CB 1.578 40.039 38.460 0.001 0.000 1.182 349 Y HN 0.179 nan 8.280 nan 0.000 0.450 350 R N 5.318 125.500 120.500 -0.530 0.000 2.272 350 R HA 0.085 4.425 4.340 -0.001 0.000 0.334 350 R C -1.544 174.350 176.300 -0.677 0.000 1.117 350 R CA -0.333 55.457 56.100 -0.516 0.000 0.966 350 R CB 0.091 30.094 30.300 -0.494 0.000 1.049 350 R HN 0.560 nan 8.270 nan 0.000 0.477 351 Y N 4.506 124.574 120.300 -0.387 0.000 2.425 351 Y HA 0.108 4.658 4.550 -0.001 0.000 0.347 351 Y C -0.300 175.362 175.900 -0.398 0.000 0.976 351 Y CA -0.672 57.304 58.100 -0.207 0.000 1.190 351 Y CB 0.346 38.801 38.460 -0.008 0.000 1.136 351 Y HN 0.467 nan 8.280 nan 0.000 0.517 352 H N 4.574 123.329 119.070 -0.526 0.000 2.517 352 H HA 0.445 5.000 4.556 -0.001 0.000 0.317 352 H C -0.302 174.483 175.328 -0.905 0.000 1.080 352 H CA -0.322 55.381 56.048 -0.575 0.000 1.301 352 H CB 1.835 31.387 29.762 -0.349 0.000 1.425 352 H HN 0.651 nan 8.280 nan 0.000 0.471 353 S N 1.777 116.918 115.700 -0.932 0.000 2.790 353 S HA 0.631 5.101 4.470 -0.001 0.000 0.292 353 S C -1.132 172.779 174.600 -1.149 0.000 1.197 353 S CA -0.357 57.261 58.200 -0.971 0.000 0.851 353 S CB 1.542 64.202 63.200 -0.900 0.000 1.217 353 S HN 0.793 nan 8.310 nan 0.000 0.526 354 S N 0.050 115.304 115.700 -0.743 0.000 2.565 354 S HA 0.492 4.961 4.470 -0.001 0.000 0.269 354 S C 0.387 175.009 174.600 0.038 0.000 1.153 354 S CA -0.830 57.137 58.200 -0.389 0.000 0.835 354 S CB 0.534 63.627 63.200 -0.177 0.000 1.122 354 S HN 0.587 nan 8.310 nan 0.000 0.462 355 L N 1.229 122.590 121.223 0.230 0.000 2.141 355 L HA 0.086 4.425 4.340 -0.001 0.000 0.209 355 L C 2.689 179.722 176.870 0.272 0.000 1.094 355 L CA 1.636 56.577 54.840 0.168 0.000 0.763 355 L CB -1.029 40.936 42.059 -0.157 0.000 0.908 355 L HN 1.011 nan 8.230 nan 0.000 0.437 356 G N -0.624 108.287 108.800 0.184 0.000 2.422 356 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 356 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 356 G C 1.471 176.461 174.900 0.150 0.000 1.146 356 G CA 0.290 45.492 45.100 0.169 0.000 0.769 356 G HN 0.401 nan 8.290 nan 0.000 0.547 357 Q N -0.562 119.301 119.800 0.105 0.000 2.436 357 Q HA 0.204 4.543 4.340 -0.001 0.000 0.209 357 Q C 1.443 177.535 176.000 0.154 0.000 0.965 357 Q CA 0.251 56.109 55.803 0.091 0.000 0.910 357 Q CB 0.032 28.765 28.738 -0.010 0.000 0.980 357 Q HN 0.424 nan 8.270 nan 0.000 0.491 358 L N 0.402 121.765 121.223 0.232 0.000 2.928 358 L HA 0.190 4.529 4.340 -0.001 0.000 0.246 358 L C 0.230 177.242 176.870 0.237 0.000 1.239 358 L CA -0.299 54.722 54.840 0.302 0.000 1.035 358 L CB -0.009 42.311 42.059 0.434 0.000 1.360 358 L HN 0.259 nan 8.230 nan 0.000 0.529 359 N N 0.457 119.259 118.700 0.170 0.000 2.741 359 N HA -0.215 4.525 4.740 -0.001 0.000 0.250 359 N C -0.339 175.145 175.510 -0.043 0.000 1.115 359 N CA 0.510 53.587 53.050 0.046 0.000 0.724 359 N CB -0.701 37.772 38.487 -0.025 0.000 1.090 359 N HN 0.206 nan 8.380 nan 0.000 0.558 360 F N 0.996 120.980 119.950 0.057 0.000 2.427 360 F HA 0.232 4.758 4.527 -0.001 0.000 0.352 360 F C 1.607 177.472 175.800 0.107 0.000 1.100 360 F CA 0.134 58.172 58.000 0.063 0.000 1.191 360 F CB 1.070 40.063 39.000 -0.012 0.000 1.128 360 F HN -0.082 nan 8.300 nan 0.000 0.533 361 T N 0.023 114.734 114.554 0.262 0.000 2.804 361 T HA 0.885 5.235 4.350 -0.001 0.000 0.272 361 T C 0.265 175.090 174.700 0.209 0.000 0.986 361 T CA -0.475 61.740 62.100 0.193 0.000 0.999 361 T CB 1.181 70.115 68.868 0.109 0.000 1.307 361 T HN 1.141 nan 8.240 nan 0.000 0.586 362 G N 0.586 109.466 108.800 0.135 0.000 2.782 362 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.228 362 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.228 362 G C 0.225 175.182 174.900 0.096 0.000 1.372 362 G CA -0.037 45.124 45.100 0.101 0.000 0.862 362 G HN 1.918 nan 8.290 nan 0.000 0.547 363 S N -1.274 114.457 115.700 0.052 0.000 2.506 363 S HA 0.517 4.987 4.470 -0.001 0.000 0.245 363 S C 0.415 175.006 174.600 -0.014 0.000 1.088 363 S CA 0.299 58.519 58.200 0.033 0.000 1.099 363 S CB 0.648 63.861 63.200 0.021 0.000 0.805 363 S HN 1.289 nan 8.310 nan 0.000 0.461 364 V N 2.369 122.254 119.914 -0.048 0.000 2.637 364 V HA 0.261 4.381 4.120 -0.001 0.000 0.296 364 V C 0.310 176.222 176.094 -0.304 0.000 1.046 364 V CA -0.280 61.874 62.300 -0.242 0.000 1.066 364 V CB 0.505 32.062 31.823 -0.443 0.000 0.968 364 V HN 0.575 nan 8.190 nan 0.000 0.483 365 I N 5.718 126.116 120.570 -0.287 0.000 2.315 365 I HA 0.348 4.517 4.170 -0.001 0.000 0.291 365 I C -0.477 175.451 176.117 -0.315 0.000 1.006 365 I CA -0.151 61.030 61.300 -0.197 0.000 1.265 365 I CB 0.418 38.356 38.000 -0.103 0.000 1.387 365 I HN 0.492 nan 8.210 nan 0.000 0.475 366 Y N 4.345 124.567 120.300 -0.129 0.000 2.488 366 Y HA 0.542 5.091 4.550 -0.001 0.000 0.325 366 Y C 0.248 175.937 175.900 -0.352 0.000 1.204 366 Y CA -0.638 57.320 58.100 -0.236 0.000 1.229 366 Y CB 1.235 39.537 38.460 -0.264 0.000 1.274 366 Y HN 0.483 nan 8.280 nan 0.000 0.493 367 E N 0.629 120.569 120.200 -0.433 0.000 2.293 367 E HA 0.784 5.133 4.350 -0.001 0.000 0.270 367 E C -1.807 174.223 176.600 -0.950 0.000 0.879 367 E CA -0.976 55.030 56.400 -0.658 0.000 0.756 367 E CB 1.647 30.956 29.700 -0.653 0.000 1.208 367 E HN 0.718 nan 8.360 nan 0.000 0.428 368 A N 3.506 125.874 122.820 -0.754 0.000 2.365 368 A HA 0.455 4.774 4.320 -0.001 0.000 0.318 368 A C -1.132 176.171 177.584 -0.469 0.000 1.091 368 A CA -0.631 50.974 52.037 -0.721 0.000 0.763 368 A CB 1.700 19.942 19.000 -1.264 0.000 1.248 368 A HN 0.605 nan 8.150 nan 0.000 0.442 369 Q N 1.533 121.260 119.800 -0.121 0.000 2.333 369 Q HA 0.225 4.564 4.340 -0.001 0.000 0.265 369 Q C -1.117 174.889 176.000 0.011 0.000 0.989 369 Q CA -0.651 55.150 55.803 -0.003 0.000 0.842 369 Q CB 1.201 30.061 28.738 0.203 0.000 1.262 369 Q HN 0.782 nan 8.270 nan 0.000 0.451 370 D N 3.734 124.133 120.400 -0.001 0.000 2.382 370 D HA -0.020 4.619 4.640 -0.001 0.000 0.259 370 D C 0.778 177.179 176.300 0.168 0.000 1.224 370 D CA 0.149 54.279 54.000 0.217 0.000 0.894 370 D CB 1.386 42.331 40.800 0.241 0.000 1.127 370 D HN 0.469 nan 8.370 nan 0.000 0.487 371 V N 4.951 124.960 119.914 0.158 0.000 2.490 371 V HA -0.252 3.867 4.120 -0.001 0.000 0.250 371 V C 1.432 177.447 176.094 -0.132 0.000 1.061 371 V CA 1.371 63.651 62.300 -0.033 0.000 1.064 371 V CB -0.723 31.017 31.823 -0.138 0.000 0.670 371 V HN 0.609 nan 8.190 nan 0.000 0.461 372 Y N 0.286 120.655 120.300 0.115 0.000 2.436 372 Y HA -0.014 4.535 4.550 -0.001 0.000 0.288 372 Y C 2.697 178.637 175.900 0.067 0.000 1.112 372 Y CA 1.048 59.196 58.100 0.081 0.000 1.220 372 Y CB -0.192 38.316 38.460 0.080 0.000 1.073 372 Y HN 0.363 nan 8.280 nan 0.000 0.552 373 S N -1.815 114.021 115.700 0.226 0.000 2.503 373 S HA 0.293 4.763 4.470 -0.001 0.000 0.215 373 S C 1.928 176.585 174.600 0.095 0.000 1.003 373 S CA 0.541 58.829 58.200 0.146 0.000 0.910 373 S CB 0.094 63.377 63.200 0.138 0.000 0.790 373 S HN 0.541 nan 8.310 nan 0.000 0.514 374 G N 1.250 110.102 108.800 0.086 0.000 2.205 374 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.261 374 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.261 374 G C -0.363 174.560 174.900 0.037 0.000 0.980 374 G CA 0.222 45.353 45.100 0.051 0.000 0.632 374 G HN 0.570 nan 8.290 nan 0.000 0.533 375 D N 0.231 120.655 120.400 0.041 0.000 2.423 375 D HA 0.439 5.078 4.640 -0.001 0.000 0.238 375 D C 0.778 177.054 176.300 -0.039 0.000 1.142 375 D CA 0.377 54.383 54.000 0.011 0.000 0.884 375 D CB 0.858 41.673 40.800 0.026 0.000 1.199 375 D HN 0.336 nan 8.370 nan 0.000 0.438 376 I N 2.132 122.667 120.570 -0.058 0.000 2.378 376 I HA 0.256 4.426 4.170 -0.001 0.000 0.291 376 I C -0.329 175.686 176.117 -0.169 0.000 0.992 376 I CA -0.704 60.532 61.300 -0.107 0.000 1.154 376 I CB 1.271 39.249 38.000 -0.037 0.000 1.315 376 I HN 0.088 nan 8.210 nan 0.000 0.448 377 I N 6.013 126.397 120.570 -0.311 0.000 2.355 377 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 377 I C 0.193 176.121 176.117 -0.315 0.000 0.999 377 I CA 0.071 61.172 61.300 -0.332 0.000 1.163 377 I CB 1.432 39.106 38.000 -0.543 0.000 1.316 377 I HN 0.544 nan 8.210 nan 0.000 0.454 378 S N 3.351 118.936 115.700 -0.191 0.000 2.664 378 S HA 0.840 5.309 4.470 -0.001 0.000 0.304 378 S C 0.671 175.206 174.600 -0.108 0.000 1.099 378 S CA -0.142 57.963 58.200 -0.158 0.000 1.003 378 S CB 1.741 64.879 63.200 -0.102 0.000 1.092 378 S HN 1.357 nan 8.310 nan 0.000 0.525 379 G N 0.404 109.151 108.800 -0.088 0.000 2.160 379 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 379 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 379 G C -0.272 174.619 174.900 -0.016 0.000 1.022 379 G CA 0.029 45.102 45.100 -0.044 0.000 0.741 379 G HN 0.828 nan 8.290 nan 0.000 0.508 380 L N 0.807 122.014 121.223 -0.026 0.000 2.342 380 L HA 0.437 4.776 4.340 -0.001 0.000 0.285 380 L C 1.224 178.163 176.870 0.114 0.000 1.095 380 L CA -0.433 54.432 54.840 0.041 0.000 0.843 380 L CB 0.356 42.402 42.059 -0.022 0.000 1.201 380 L HN 0.218 nan 8.230 nan 0.000 0.445 381 R N 1.326 121.894 120.500 0.114 0.000 2.596 381 R HA 0.216 4.555 4.340 -0.001 0.000 0.267 381 R C 0.434 176.830 176.300 0.160 0.000 1.026 381 R CA -1.003 55.177 56.100 0.134 0.000 1.087 381 R CB 1.035 31.383 30.300 0.079 0.000 1.132 381 R HN 0.401 nan 8.270 nan 0.000 0.531 382 D N 1.531 122.038 120.400 0.177 0.000 2.190 382 D HA -0.165 4.474 4.640 -0.001 0.000 0.200 382 D C 0.848 177.216 176.300 0.114 0.000 0.992 382 D CA 1.687 55.787 54.000 0.167 0.000 0.854 382 D CB 0.199 41.108 40.800 0.183 0.000 0.936 382 D HN 0.507 nan 8.370 nan 0.000 0.462 383 E N -0.450 119.802 120.200 0.087 0.000 2.447 383 E HA 0.051 4.400 4.350 -0.001 0.000 0.195 383 E C 0.252 176.875 176.600 0.038 0.000 1.028 383 E CA 0.107 56.537 56.400 0.050 0.000 0.876 383 E CB -0.006 29.717 29.700 0.039 0.000 0.885 383 E HN 0.014 nan 8.360 nan 0.000 0.500 384 T N 2.581 117.179 114.554 0.074 0.000 2.784 384 T HA 0.099 4.448 4.350 -0.001 0.000 0.291 384 T C 0.131 174.873 174.700 0.071 0.000 0.942 384 T CA -0.489 61.662 62.100 0.085 0.000 1.161 384 T CB 0.082 69.027 68.868 0.128 0.000 0.885 384 T HN 0.023 nan 8.240 nan 0.000 0.534 385 N N 3.320 122.023 118.700 0.005 0.000 2.513 385 N HA 0.387 5.126 4.740 -0.001 0.000 0.268 385 N C -0.426 175.103 175.510 0.032 0.000 1.180 385 N CA -0.171 52.826 53.050 -0.089 0.000 0.948 385 N CB 0.346 38.781 38.487 -0.087 0.000 1.083 385 N HN 0.626 nan 8.380 nan 0.000 0.455 386 F N -1.744 118.211 119.950 0.009 0.000 2.613 386 F HA 0.662 5.188 4.527 -0.001 0.000 0.314 386 F C -0.394 175.376 175.800 -0.049 0.000 1.075 386 F CA -1.023 56.995 58.000 0.030 0.000 0.945 386 F CB 0.992 40.079 39.000 0.144 0.000 1.310 386 F HN 0.036 nan 8.300 nan 0.000 0.467 387 T N 2.311 117.020 114.554 0.259 0.000 2.824 387 T HA 0.641 4.990 4.350 -0.001 0.000 0.282 387 T C -0.834 173.905 174.700 0.065 0.000 0.993 387 T CA -0.669 61.450 62.100 0.031 0.000 0.967 387 T CB 1.529 70.373 68.868 -0.040 0.000 0.960 387 T HN 0.887 nan 8.240 nan 0.000 0.441 388 V N 1.068 120.937 119.914 -0.074 0.000 2.604 388 V HA 0.693 4.813 4.120 -0.001 0.000 0.305 388 V C -0.490 175.567 176.094 -0.062 0.000 1.043 388 V CA -1.125 61.112 62.300 -0.103 0.000 0.888 388 V CB 1.294 32.877 31.823 -0.399 0.000 0.995 388 V HN 0.868 nan 8.190 nan 0.000 0.429 389 I N 5.459 126.022 120.570 -0.012 0.000 2.312 389 I HA 0.457 4.626 4.170 -0.001 0.000 0.291 389 I C -0.422 175.725 176.117 0.049 0.000 1.031 389 I CA -0.096 61.208 61.300 0.007 0.000 1.293 389 I CB 0.961 38.965 38.000 0.006 0.000 1.403 389 I HN 0.544 nan 8.210 nan 0.000 0.484 390 I N 6.229 126.849 120.570 0.084 0.000 2.378 390 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 390 I C -0.210 175.958 176.117 0.084 0.000 0.992 390 I CA -0.819 60.539 61.300 0.097 0.000 1.154 390 I CB 1.136 39.203 38.000 0.112 0.000 1.315 390 I HN 0.474 nan 8.210 nan 0.000 0.448 391 N N 6.551 125.284 118.700 0.054 0.000 2.513 391 N HA 0.319 5.058 4.740 -0.001 0.000 0.274 391 N C -2.516 172.999 175.510 0.008 0.000 1.189 391 N CA -1.721 51.344 53.050 0.025 0.000 0.975 391 N CB 0.326 38.810 38.487 -0.004 0.000 1.157 391 N HN 0.234 nan 8.380 nan 0.000 0.465 392 P HA -0.051 nan 4.420 nan 0.000 0.262 392 P C 0.194 177.458 177.300 -0.060 0.000 1.182 392 P CA 0.574 63.657 63.100 -0.029 0.000 0.761 392 P CB 0.226 31.912 31.700 -0.023 0.000 0.795 393 S N 0.258 115.938 115.700 -0.034 0.000 3.587 393 S HA -0.145 4.325 4.470 -0.001 0.000 0.337 393 S C 0.489 175.091 174.600 0.003 0.000 1.119 393 S CA 0.694 58.894 58.200 0.000 0.000 0.976 393 S CB -2.399 60.618 63.200 -0.306 0.000 0.922 393 S HN 0.864 nan 8.310 nan 0.000 0.503 394 G N -0.712 108.155 108.800 0.113 0.000 3.015 394 G HA2 0.843 4.802 3.960 -0.001 0.000 0.281 394 G HA3 0.843 4.802 3.960 -0.001 0.000 0.281 394 G C -0.475 174.601 174.900 0.293 0.000 1.386 394 G CA -0.301 44.875 45.100 0.127 0.000 0.959 394 G HN 1.653 nan 8.290 nan 0.000 0.522 395 V N -2.964 117.078 119.914 0.213 0.000 3.040 395 V HA 0.869 4.988 4.120 -0.001 0.000 0.312 395 V C -0.860 175.378 176.094 0.240 0.000 1.115 395 V CA -1.036 61.426 62.300 0.271 0.000 0.998 395 V CB 1.588 33.561 31.823 0.249 0.000 1.042 395 V HN 0.645 nan 8.190 nan 0.000 0.433 396 V N 4.001 124.090 119.914 0.292 0.000 2.495 396 V HA 0.594 4.713 4.120 -0.001 0.000 0.298 396 V C -0.160 176.145 176.094 0.351 0.000 1.031 396 V CA -0.342 62.149 62.300 0.319 0.000 0.871 396 V CB 1.589 33.551 31.823 0.232 0.000 0.988 396 V HN 1.022 nan 8.190 nan 0.000 0.432 397 M N 4.693 124.508 119.600 0.358 0.000 2.321 397 M HA 0.545 5.024 4.480 -0.001 0.000 0.315 397 M C -2.144 174.440 176.300 0.474 0.000 1.052 397 M CA -0.380 55.088 55.300 0.280 0.000 0.936 397 M CB 1.833 34.539 32.600 0.177 0.000 1.639 397 M HN 0.641 nan 8.290 nan 0.000 0.433 398 W N 3.770 125.150 121.300 0.134 0.000 2.632 398 W HA 0.342 5.001 4.660 -0.002 0.000 0.328 398 W C -1.210 175.393 176.519 0.139 0.000 1.044 398 W CA -0.940 56.479 57.345 0.122 0.000 1.225 398 W CB 0.820 30.339 29.460 0.099 0.000 1.396 398 W HN 0.472 nan 8.180 nan 0.000 0.499 399 Y N 4.973 125.406 120.300 0.222 0.000 2.404 399 Y HA 0.536 5.085 4.550 -0.001 0.000 0.344 399 Y C -1.177 174.847 175.900 0.208 0.000 0.970 399 Y CA -0.922 57.291 58.100 0.190 0.000 1.180 399 Y CB 0.340 38.890 38.460 0.150 0.000 1.138 399 Y HN 0.267 nan 8.280 nan 0.000 0.510 400 L N 8.940 130.036 121.223 -0.212 0.000 2.329 400 L HA 0.611 4.950 4.340 -0.001 0.000 0.279 400 L C -1.659 175.095 176.870 -0.194 0.000 1.014 400 L CA -0.705 53.987 54.840 -0.248 0.000 0.814 400 L CB 0.928 42.885 42.059 -0.169 0.000 1.257 400 L HN 0.620 nan 8.230 nan 0.000 0.424 401 Y N 2.179 122.389 120.300 -0.150 0.000 2.581 401 Y HA 0.780 5.329 4.550 -0.001 0.000 0.337 401 Y C -2.945 173.005 175.900 0.084 0.000 1.108 401 Y CA -2.957 55.117 58.100 -0.042 0.000 1.033 401 Y CB 0.627 38.980 38.460 -0.178 0.000 1.318 401 Y HN 0.386 nan 8.280 nan 0.000 0.459 402 P HA 0.353 nan 4.420 nan 0.000 0.275 402 P C -0.709 176.599 177.300 0.013 0.000 1.228 402 P CA -0.089 62.931 63.100 -0.134 0.000 0.786 402 P CB 0.880 32.485 31.700 -0.159 0.000 0.927 403 I N -0.469 120.062 120.570 -0.065 0.000 2.608 403 I HA 0.767 4.936 4.170 -0.001 0.000 0.295 403 I C -0.384 175.716 176.117 -0.029 0.000 1.049 403 I CA -1.062 60.241 61.300 0.006 0.000 1.063 403 I CB 2.484 40.493 38.000 0.015 0.000 1.248 403 I HN 0.186 nan 8.210 nan 0.000 0.424 404 K N 0.000 120.397 120.400 -0.004 0.000 2.780 404 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 404 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 404 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543