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 2a3l_1_A DATA FIRST_RESID 212 DATA SEQUENCE QPDPIAADIL RKEPEQETFV RLNVPLEVPT SDEVEAYKCL QECLELRKRY DATA SEQUENCE VFQETVAPWE KEXXXXXXXX XXXXEPFAHY PQGKSDHCFE MQDGVVHVFA DATA SEQUENCE NKDAKEDLFP VADATAFFTD LHHVLKVIAA GNIRTLCHRR LVLLEQKFNL DATA SEQUENCE HLMLNADKEF LAQKSAPHRD FYNVRKVDTH VHHSACMNQK HLLRFIKSKL DATA SEQUENCE RKEPDEVVIF RDGTYLTLRE VFESLDLTGY DLNVDLLDVH ADKSTFHRFD DATA SEQUENCE KFNLKYNPCG QSRLREIFLK QDNLIQGRFL GEITKQVFSD LEASKYQMAE DATA SEQUENCE YRISIYGRKM SEWDQLASWI VNNDLYSENV VWLIQLPRLY NIYKDMGIVT DATA SEQUENCE SFQNILDNIF IPLFEATVDP DSHPQLHVFL KQVVGFDLVD DESKPERRPT DATA SEQUENCE KHMPTPAQWT NAFNPAFSYY VYYCYANLYV LNKLRESKGM TTITLRPHSG DATA SEQUENCE EAGDIDHLAA TFLTCHSIAH GINLRKSPVL QYLYYLAQIG LAMSPLSNNS DATA SEQUENCE LFLDYHRNPF PVFFLRGLNV SLSTDDPLQI HLTKEPLVEE YSIAASVWKL DATA SEQUENCE SACDLCEIAR NSVYQSGFSH ALKSHWIGKD YYKRGPDGND IHKTNVPHIR DATA SEQUENCE VEFRDTIWKE EMQQVYLGKA VISDEVVP 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 212 Q HA 0.000 nan 4.340 nan 0.000 0.214 212 Q C 0.000 176.020 176.000 0.034 0.000 1.003 212 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 212 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 213 P HA -0.123 nan 4.420 nan 0.000 0.244 213 P C -0.885 176.461 177.300 0.077 0.000 1.054 213 P CA 1.788 64.946 63.100 0.097 0.000 0.757 213 P CB -0.025 31.738 31.700 0.106 0.000 0.599 214 D N 2.102 122.550 120.400 0.080 0.000 4.013 214 D HA -0.092 4.543 4.640 -0.008 0.000 0.225 214 D C -1.596 174.732 176.300 0.047 0.000 1.196 214 D CA 0.385 54.418 54.000 0.055 0.000 0.889 214 D CB 0.070 40.898 40.800 0.046 0.000 0.572 214 D HN 0.197 nan 8.370 nan 0.000 0.258 215 P HA -0.029 nan 4.420 nan 0.000 0.222 215 P C 2.247 179.564 177.300 0.027 0.000 1.157 215 P CA 0.068 63.191 63.100 0.038 0.000 0.816 215 P CB 0.227 31.923 31.700 -0.008 0.000 0.813 216 I N 0.689 121.262 120.570 0.005 0.000 2.147 216 I HA -0.311 3.855 4.170 -0.008 0.000 0.245 216 I C 2.395 178.524 176.117 0.021 0.000 1.059 216 I CA 2.201 63.505 61.300 0.007 0.000 1.320 216 I CB -1.854 36.145 38.000 -0.001 0.000 1.021 216 I HN -0.024 nan 8.210 nan 0.000 0.415 217 A N 0.825 123.660 122.820 0.024 0.000 1.832 217 A HA 0.314 4.629 4.320 -0.008 0.000 0.214 217 A C 1.502 179.111 177.584 0.041 0.000 1.242 217 A CA 0.955 53.008 52.037 0.026 0.000 0.603 217 A CB -1.179 17.832 19.000 0.019 0.000 0.902 217 A HN 0.570 nan 8.150 nan 0.000 0.455 218 A N 0.493 123.345 122.820 0.052 0.000 1.766 218 A HA -0.122 4.193 4.320 -0.008 0.000 0.343 218 A C -0.062 177.571 177.584 0.082 0.000 0.831 218 A CA 0.984 53.069 52.037 0.081 0.000 1.561 218 A CB -0.756 18.334 19.000 0.151 0.000 0.616 218 A HN 0.580 nan 8.150 nan 0.000 0.191 219 D N 0.991 121.430 120.400 0.064 0.000 2.312 219 D HA 0.418 5.053 4.640 -0.008 0.000 0.248 219 D C 0.729 177.086 176.300 0.094 0.000 1.086 219 D CA -0.293 53.744 54.000 0.061 0.000 0.948 219 D CB 0.927 41.746 40.800 0.031 0.000 1.162 219 D HN 0.579 nan 8.370 nan 0.000 0.446 220 I N 2.315 122.931 120.570 0.078 0.000 2.872 220 I HA -0.106 4.059 4.170 -0.008 0.000 0.291 220 I C 0.880 177.052 176.117 0.091 0.000 1.216 220 I CA 0.455 61.806 61.300 0.085 0.000 1.424 220 I CB 0.632 38.667 38.000 0.059 0.000 1.351 220 I HN 0.321 nan 8.210 nan 0.000 0.592 221 L N 5.753 127.042 121.223 0.110 0.000 3.886 221 L HA 0.429 4.764 4.340 -0.008 0.000 0.194 221 L C 0.102 177.021 176.870 0.081 0.000 1.190 221 L CA -0.335 54.568 54.840 0.104 0.000 1.103 221 L CB 0.409 42.567 42.059 0.164 0.000 1.665 221 L HN 0.829 nan 8.230 nan 0.000 0.752 222 R N -0.517 120.036 120.500 0.089 0.000 4.167 222 R HA 0.490 4.825 4.340 -0.008 0.000 0.251 222 R C -1.539 174.795 176.300 0.056 0.000 0.942 222 R CA -0.765 55.373 56.100 0.064 0.000 0.731 222 R CB 0.512 30.846 30.300 0.057 0.000 1.870 222 R HN 0.077 nan 8.270 nan 0.000 0.379 223 K N -0.534 119.895 120.400 0.048 0.000 10.012 223 K HA -0.062 4.253 4.320 -0.008 0.000 0.942 223 K C -0.865 175.756 176.600 0.035 0.000 2.417 223 K CA 0.640 56.952 56.287 0.041 0.000 1.482 223 K CB -0.266 32.260 32.500 0.044 0.000 1.762 223 K HN 0.858 nan 8.250 nan 0.000 0.414 224 E N -0.025 120.195 120.200 0.034 0.000 2.562 224 E HA 0.146 4.491 4.350 -0.008 0.000 0.214 224 E C -2.325 174.295 176.600 0.034 0.000 0.979 224 E CA -0.653 55.766 56.400 0.033 0.000 1.002 224 E CB 0.285 30.003 29.700 0.030 0.000 1.048 224 E HN 0.227 nan 8.360 nan 0.000 0.488 225 P HA 0.020 nan 4.420 nan 0.000 0.260 225 P C -0.401 176.923 177.300 0.040 0.000 1.207 225 P CA 0.644 63.764 63.100 0.033 0.000 0.780 225 P CB 0.322 32.038 31.700 0.026 0.000 0.789 226 E N 3.757 123.985 120.200 0.048 0.000 3.385 226 E HA 0.119 4.464 4.350 -0.008 0.000 0.206 226 E C -0.231 176.410 176.600 0.068 0.000 0.997 226 E CA -0.106 56.331 56.400 0.062 0.000 1.278 226 E CB 0.255 29.986 29.700 0.051 0.000 1.165 226 E HN 0.418 nan 8.360 nan 0.000 0.452 227 Q N 0.110 119.952 119.800 0.071 0.000 2.942 227 Q HA 0.065 4.401 4.340 -0.008 0.000 0.207 227 Q C -0.469 175.573 176.000 0.070 0.000 0.819 227 Q CA -0.314 55.534 55.803 0.075 0.000 1.231 227 Q CB -0.085 28.687 28.738 0.057 0.000 1.639 227 Q HN 0.166 nan 8.270 nan 0.000 0.591 228 E N 2.003 122.260 120.200 0.095 0.000 2.374 228 E HA 0.476 4.822 4.350 -0.008 0.000 0.260 228 E C -0.601 175.998 176.600 -0.002 0.000 1.101 228 E CA -0.197 56.250 56.400 0.078 0.000 0.907 228 E CB 0.900 30.742 29.700 0.236 0.000 1.014 228 E HN 0.587 nan 8.360 nan 0.000 0.427 229 T N 0.188 114.667 114.554 -0.126 0.000 2.791 229 T HA 0.406 4.752 4.350 -0.008 0.000 0.288 229 T C -0.207 174.320 174.700 -0.290 0.000 0.999 229 T CA -0.789 61.228 62.100 -0.138 0.000 0.952 229 T CB 0.214 69.048 68.868 -0.057 0.000 0.938 229 T HN 0.391 nan 8.240 nan 0.000 0.444 230 F N 2.441 122.215 119.950 -0.294 0.000 2.142 230 F HA 0.515 5.037 4.527 -0.008 0.000 0.199 230 F C 0.778 176.516 175.800 -0.104 0.000 0.732 230 F CA -0.349 57.518 58.000 -0.221 0.000 1.126 230 F CB 0.167 39.098 39.000 -0.114 0.000 2.153 230 F HN 0.492 nan 8.300 nan 0.000 0.646 231 V N 1.547 121.591 119.914 0.217 0.000 3.511 231 V HA -0.129 3.987 4.120 -0.008 0.000 0.502 231 V C -0.390 175.743 176.094 0.065 0.000 0.682 231 V CA 0.409 62.774 62.300 0.107 0.000 2.051 231 V CB -0.984 30.876 31.823 0.062 0.000 2.482 231 V HN 0.956 nan 8.190 nan 0.000 0.508 232 R N 3.766 124.302 120.500 0.061 0.000 3.000 232 R HA 0.376 4.711 4.340 -0.008 0.000 0.280 232 R C -1.818 174.499 176.300 0.027 0.000 0.950 232 R CA -1.001 55.112 56.100 0.023 0.000 0.822 232 R CB 0.523 30.828 30.300 0.008 0.000 1.445 232 R HN 0.513 nan 8.270 nan 0.000 0.492 233 L N 2.803 124.019 121.223 -0.013 0.000 2.477 233 L HA 0.169 4.505 4.340 -0.008 0.000 0.272 233 L C 1.193 178.100 176.870 0.061 0.000 1.157 233 L CA 0.391 55.232 54.840 0.001 0.000 0.889 233 L CB 0.066 42.098 42.059 -0.045 0.000 1.158 233 L HN 0.650 nan 8.230 nan 0.000 0.473 234 N N 2.039 120.786 118.700 0.079 0.000 2.424 234 N HA -0.043 4.692 4.740 -0.008 0.000 0.178 234 N C 0.411 175.998 175.510 0.129 0.000 1.060 234 N CA 0.293 53.416 53.050 0.122 0.000 0.901 234 N CB 0.594 39.137 38.487 0.093 0.000 0.979 234 N HN 0.516 nan 8.380 nan 0.000 0.451 235 V N -0.163 119.807 119.914 0.093 0.000 5.881 235 V HA -0.188 3.928 4.120 -0.008 0.000 0.227 235 V C -2.772 173.369 176.094 0.078 0.000 0.683 235 V CA -0.457 61.897 62.300 0.089 0.000 0.747 235 V CB -2.392 29.508 31.823 0.129 0.000 0.784 235 V HN 0.104 nan 8.190 nan 0.000 0.430 236 P HA 0.734 nan 4.420 nan 0.000 0.284 236 P C 0.513 177.832 177.300 0.031 0.000 1.258 236 P CA -0.590 62.533 63.100 0.038 0.000 0.824 236 P CB 1.514 33.230 31.700 0.027 0.000 1.038 237 L N 0.449 121.686 121.223 0.023 0.000 3.358 237 L HA 0.273 4.608 4.340 -0.008 0.000 0.169 237 L C 0.733 177.607 176.870 0.007 0.000 1.158 237 L CA 0.318 55.168 54.840 0.017 0.000 0.861 237 L CB -1.614 40.457 42.059 0.020 0.000 1.597 237 L HN 0.260 nan 8.230 nan 0.000 0.580 238 E N -0.963 119.238 120.200 0.001 0.000 4.484 238 E HA -0.191 4.155 4.350 -0.008 0.000 0.162 238 E C 0.375 176.966 176.600 -0.014 0.000 0.911 238 E CA 1.243 57.637 56.400 -0.010 0.000 2.591 238 E CB -1.065 28.629 29.700 -0.010 0.000 1.589 238 E HN 0.194 nan 8.360 nan 0.000 0.602 239 V N 1.401 121.312 119.914 -0.005 0.000 3.839 239 V HA -0.204 3.911 4.120 -0.008 0.000 0.542 239 V C -1.633 174.455 176.094 -0.011 0.000 0.687 239 V CA 0.915 63.213 62.300 -0.002 0.000 2.102 239 V CB 0.312 32.141 31.823 0.010 0.000 2.491 239 V HN 0.392 nan 8.190 nan 0.000 0.521 240 P HA 0.506 nan 4.420 nan 0.000 0.343 240 P C -0.252 177.051 177.300 0.004 0.000 1.358 240 P CA 0.510 63.605 63.100 -0.008 0.000 0.802 240 P CB 0.921 32.620 31.700 -0.002 0.000 1.886 241 T N -2.102 112.460 114.554 0.014 0.000 2.932 241 T HA 0.438 4.783 4.350 -0.008 0.000 0.318 241 T C -0.713 174.015 174.700 0.047 0.000 1.265 241 T CA -0.478 61.649 62.100 0.045 0.000 1.036 241 T CB 0.969 69.860 68.868 0.038 0.000 1.209 241 T HN 0.479 nan 8.240 nan 0.000 0.484 242 S N 1.788 117.527 115.700 0.065 0.000 2.707 242 S HA 0.357 4.822 4.470 -0.008 0.000 0.276 242 S C 0.809 175.440 174.600 0.052 0.000 1.179 242 S CA -0.044 58.184 58.200 0.047 0.000 0.992 242 S CB 0.672 63.893 63.200 0.036 0.000 1.030 242 S HN 0.761 nan 8.310 nan 0.000 0.554 243 D N 0.918 121.339 120.400 0.036 0.000 2.228 243 D HA -0.054 4.581 4.640 -0.008 0.000 0.203 243 D C 0.307 176.632 176.300 0.042 0.000 0.988 243 D CA 1.208 55.228 54.000 0.035 0.000 0.864 243 D CB -0.161 40.652 40.800 0.022 0.000 0.928 243 D HN 0.495 nan 8.370 nan 0.000 0.469 244 E N -0.080 120.142 120.200 0.037 0.000 2.346 244 E HA 0.069 4.414 4.350 -0.008 0.000 0.317 244 E C 0.856 177.495 176.600 0.066 0.000 1.404 244 E CA -0.119 56.296 56.400 0.025 0.000 1.534 244 E CB 0.364 30.055 29.700 -0.014 0.000 1.309 244 E HN 0.070 nan 8.360 nan 0.000 0.499 245 V N 1.057 121.041 119.914 0.117 0.000 3.125 245 V HA -0.002 4.113 4.120 -0.008 0.000 0.249 245 V C 0.476 176.671 176.094 0.169 0.000 1.113 245 V CA 0.445 62.881 62.300 0.227 0.000 1.106 245 V CB 0.042 31.956 31.823 0.152 0.000 0.768 245 V HN 0.422 nan 8.190 nan 0.000 0.468 246 E N 0.854 121.110 120.200 0.093 0.000 2.222 246 E HA 0.553 4.898 4.350 -0.008 0.000 0.312 246 E C 0.334 176.958 176.600 0.040 0.000 1.263 246 E CA 0.619 57.062 56.400 0.072 0.000 1.356 246 E CB 0.460 30.191 29.700 0.053 0.000 1.180 246 E HN 0.489 nan 8.360 nan 0.000 0.494 247 A N 1.473 124.315 122.820 0.037 0.000 1.592 247 A HA 0.056 4.372 4.320 -0.008 0.000 0.195 247 A C 1.156 178.730 177.584 -0.018 0.000 1.632 247 A CA -0.291 51.717 52.037 -0.049 0.000 1.481 247 A CB -0.728 18.174 19.000 -0.163 0.000 1.388 247 A HN 0.359 nan 8.150 nan 0.000 0.540 248 Y N 1.670 121.985 120.300 0.025 0.000 2.151 248 Y HA -0.290 4.255 4.550 -0.008 0.000 0.284 248 Y C 2.441 178.369 175.900 0.048 0.000 1.166 248 Y CA 2.290 60.409 58.100 0.032 0.000 1.163 248 Y CB -0.168 38.309 38.460 0.029 0.000 0.974 248 Y HN 0.342 nan 8.280 nan 0.000 0.511 249 K N -0.600 119.931 120.400 0.219 0.000 2.001 249 K HA -0.269 4.046 4.320 -0.008 0.000 0.214 249 K C 2.147 178.832 176.600 0.142 0.000 1.050 249 K CA 1.940 58.329 56.287 0.170 0.000 0.934 249 K CB -0.726 31.853 32.500 0.131 0.000 0.718 249 K HN 0.307 nan 8.250 nan 0.000 0.443 250 C N 0.673 120.031 119.300 0.097 0.000 2.396 250 C HA -0.145 4.310 4.460 -0.008 0.000 0.277 250 C C 2.498 177.520 174.990 0.053 0.000 1.231 250 C CA 0.438 59.492 59.018 0.060 0.000 1.775 250 C CB -0.880 26.865 27.740 0.009 0.000 2.036 250 C HN 0.369 nan 8.230 nan 0.000 0.484 251 L N 0.494 121.754 121.223 0.061 0.000 1.994 251 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 251 L C 2.599 179.521 176.870 0.087 0.000 1.071 251 L CA 1.702 56.574 54.840 0.054 0.000 0.745 251 L CB -1.294 40.809 42.059 0.074 0.000 0.892 251 L HN 0.436 nan 8.230 nan 0.000 0.431 252 Q N -0.441 119.438 119.800 0.133 0.000 2.047 252 Q HA -0.316 4.020 4.340 -0.008 0.000 0.211 252 Q C 2.048 178.193 176.000 0.241 0.000 1.005 252 Q CA 2.337 58.297 55.803 0.261 0.000 0.866 252 Q CB -0.412 28.556 28.738 0.383 0.000 0.938 252 Q HN 0.582 nan 8.270 nan 0.000 0.414 253 E N 0.086 120.402 120.200 0.192 0.000 2.035 253 E HA -0.259 4.086 4.350 -0.008 0.000 0.204 253 E C 2.215 178.928 176.600 0.190 0.000 1.025 253 E CA 1.801 58.312 56.400 0.185 0.000 0.835 253 E CB -0.422 29.404 29.700 0.211 0.000 0.764 253 E HN 0.413 nan 8.360 nan 0.000 0.457 254 C N 0.997 120.404 119.300 0.179 0.000 2.403 254 C HA -0.134 4.321 4.460 -0.008 0.000 0.277 254 C C 2.502 177.710 174.990 0.363 0.000 1.248 254 C CA 0.221 59.403 59.018 0.274 0.000 1.762 254 C CB -0.934 26.930 27.740 0.207 0.000 2.014 254 C HN 0.445 nan 8.230 nan 0.000 0.486 255 L N 1.059 122.445 121.223 0.272 0.000 2.093 255 L HA -0.065 4.270 4.340 -0.008 0.000 0.208 255 L C 2.575 179.553 176.870 0.180 0.000 1.085 255 L CA 1.943 56.930 54.840 0.244 0.000 0.755 255 L CB -0.933 41.216 42.059 0.150 0.000 0.904 255 L HN 0.425 nan 8.230 nan 0.000 0.435 256 E N -0.096 120.211 120.200 0.179 0.000 2.008 256 E HA -0.173 4.172 4.350 -0.008 0.000 0.191 256 E C 2.294 178.929 176.600 0.059 0.000 0.986 256 E CA 0.585 57.055 56.400 0.117 0.000 0.807 256 E CB -0.535 29.229 29.700 0.106 0.000 0.766 256 E HN 0.380 nan 8.360 nan 0.000 0.450 257 L N 0.943 122.212 121.223 0.077 0.000 2.017 257 L HA -0.335 4.000 4.340 -0.008 0.000 0.234 257 L C 2.942 179.853 176.870 0.069 0.000 1.097 257 L CA 2.263 57.143 54.840 0.067 0.000 0.816 257 L CB -0.662 41.493 42.059 0.161 0.000 0.914 257 L HN 0.173 nan 8.230 nan 0.000 0.444 258 R N 0.322 120.774 120.500 -0.081 0.000 2.159 258 R HA -0.307 4.029 4.340 -0.008 0.000 0.249 258 R C 2.348 178.603 176.300 -0.076 0.000 1.136 258 R CA 2.563 58.501 56.100 -0.269 0.000 0.951 258 R CB -0.318 29.540 30.300 -0.736 0.000 0.876 258 R HN 0.268 nan 8.270 nan 0.000 0.440 259 K N 0.057 120.429 120.400 -0.048 0.000 2.001 259 K HA -0.133 4.183 4.320 -0.008 0.000 0.214 259 K C 0.961 177.556 176.600 -0.007 0.000 1.050 259 K CA 1.285 57.564 56.287 -0.013 0.000 0.934 259 K CB -0.055 32.454 32.500 0.016 0.000 0.718 259 K HN 0.009 nan 8.250 nan 0.000 0.443 260 R N 0.327 120.804 120.500 -0.038 0.000 4.559 260 R HA -0.005 4.330 4.340 -0.008 0.000 0.177 260 R C -0.313 175.887 176.300 -0.165 0.000 1.875 260 R CA 0.713 56.751 56.100 -0.104 0.000 1.509 260 R CB -0.701 29.503 30.300 -0.160 0.000 1.395 260 R HN 0.507 nan 8.270 nan 0.000 0.830 261 Y N -2.141 118.118 120.300 -0.069 0.000 2.980 261 Y HA -0.139 4.406 4.550 -0.008 0.000 0.142 261 Y C 0.162 175.986 175.900 -0.126 0.000 0.999 261 Y CA -0.409 57.635 58.100 -0.093 0.000 1.833 261 Y CB 0.387 38.759 38.460 -0.147 0.000 1.290 261 Y HN -0.004 nan 8.280 nan 0.000 0.258 262 V N 4.490 124.430 119.914 0.043 0.000 2.509 262 V HA 0.006 4.121 4.120 -0.008 0.000 0.297 262 V C -0.023 176.146 176.094 0.124 0.000 1.014 262 V CA -0.260 62.038 62.300 -0.003 0.000 1.127 262 V CB -0.432 31.367 31.823 -0.040 0.000 0.925 262 V HN 0.221 nan 8.190 nan 0.000 0.480 263 F N 7.275 127.296 119.950 0.117 0.000 2.545 263 F HA 0.477 4.999 4.527 -0.007 0.000 0.348 263 F C 0.241 176.137 175.800 0.159 0.000 1.163 263 F CA 0.421 58.567 58.000 0.242 0.000 1.331 263 F CB 0.533 39.816 39.000 0.471 0.000 1.138 263 F HN 0.827 nan 8.300 nan 0.000 0.602 264 Q N 3.171 122.212 119.800 -1.265 0.000 2.327 264 Q HA 0.249 4.584 4.340 -0.008 0.000 0.265 264 Q C -1.557 173.800 176.000 -1.072 0.000 0.993 264 Q CA -0.947 54.242 55.803 -1.024 0.000 0.885 264 Q CB 1.103 29.645 28.738 -0.327 0.000 1.379 264 Q HN 0.726 nan 8.270 nan 0.000 0.408 265 E N 1.992 121.760 120.200 -0.720 0.000 2.481 265 E HA -0.091 4.255 4.350 -0.008 0.000 0.240 265 E C 0.529 176.999 176.600 -0.217 0.000 1.193 265 E CA 0.441 56.659 56.400 -0.304 0.000 0.955 265 E CB 0.553 30.177 29.700 -0.127 0.000 1.006 265 E HN 0.703 nan 8.360 nan 0.000 0.483 266 T N 2.027 116.480 114.554 -0.169 0.000 2.856 266 T HA -0.201 4.144 4.350 -0.008 0.000 0.260 266 T C 0.611 175.248 174.700 -0.105 0.000 1.043 266 T CA 0.944 62.976 62.100 -0.113 0.000 1.155 266 T CB 0.142 68.966 68.868 -0.073 0.000 0.825 266 T HN 0.150 nan 8.240 nan 0.000 0.503 267 V N 1.112 120.948 119.914 -0.130 0.000 2.419 267 V HA 0.696 4.811 4.120 -0.008 0.000 0.287 267 V C 0.036 175.977 176.094 -0.256 0.000 1.017 267 V CA -1.075 61.131 62.300 -0.158 0.000 0.844 267 V CB 1.111 32.856 31.823 -0.130 0.000 1.011 267 V HN 0.398 nan 8.190 nan 0.000 0.429 268 A N 7.765 130.351 122.820 -0.391 0.000 2.388 268 A HA 0.626 4.941 4.320 -0.008 0.000 0.257 268 A C -0.622 176.402 177.584 -0.933 0.000 1.095 268 A CA -1.137 50.464 52.037 -0.728 0.000 0.791 268 A CB 0.207 18.553 19.000 -1.090 0.000 1.029 268 A HN 0.641 nan 8.150 nan 0.000 0.489 269 P HA -0.279 nan 4.420 nan 0.000 0.229 269 P C 1.014 178.140 177.300 -0.290 0.000 1.147 269 P CA 2.746 65.621 63.100 -0.374 0.000 0.949 269 P CB -0.459 31.180 31.700 -0.102 0.000 0.786 270 W N 1.412 122.771 121.300 0.098 0.000 2.699 270 W HA 0.034 4.689 4.660 -0.007 0.000 0.249 270 W C 0.641 177.007 176.519 -0.255 0.000 1.280 270 W CA 0.275 57.610 57.345 -0.017 0.000 1.345 270 W CB -1.591 27.566 29.460 -0.506 0.000 1.128 270 W HN 0.102 nan 8.180 nan 0.000 0.642 271 E N 1.963 121.927 120.200 -0.394 0.000 2.663 271 E HA 0.105 4.451 4.350 -0.008 0.000 0.240 271 E C 0.173 176.641 176.600 -0.220 0.000 1.227 271 E CA -0.467 55.811 56.400 -0.204 0.000 1.528 271 E CB -0.251 29.348 29.700 -0.168 0.000 1.472 271 E HN 0.204 nan 8.360 nan 0.000 0.433 272 K N 1.543 121.802 120.400 -0.235 0.000 3.322 272 K HA 0.144 4.459 4.320 -0.008 0.000 0.291 272 K C -0.149 176.360 176.600 -0.150 0.000 1.131 272 K CA -0.095 56.065 56.287 -0.211 0.000 1.185 272 K CB 0.094 32.435 32.500 -0.265 0.000 1.338 272 K HN 0.311 nan 8.250 nan 0.000 0.380 287 P HA 0.279 nan 4.420 nan 0.000 0.273 287 P C 0.256 177.588 177.300 0.054 0.000 1.372 287 P CA 0.507 63.637 63.100 0.050 0.000 0.736 287 P CB -0.014 31.643 31.700 -0.072 0.000 1.539 288 F N -4.752 115.079 119.950 -0.198 0.000 3.064 288 F HA 0.671 5.194 4.527 -0.007 0.000 0.406 288 F C -0.236 175.490 175.800 -0.123 0.000 1.027 288 F CA -0.429 57.417 58.000 -0.257 0.000 0.960 288 F CB -0.112 38.634 39.000 -0.424 0.000 1.418 288 F HN 0.218 nan 8.300 nan 0.000 0.536 289 A N 0.279 122.671 122.820 -0.715 0.000 2.430 289 A HA 0.893 5.208 4.320 -0.008 0.000 0.300 289 A C -0.451 176.969 177.584 -0.273 0.000 1.124 289 A CA 0.046 51.796 52.037 -0.479 0.000 0.766 289 A CB 0.978 19.563 19.000 -0.692 0.000 1.328 289 A HN 0.792 nan 8.150 nan 0.000 0.424 290 H N -1.223 117.687 119.070 -0.267 0.000 2.827 290 H HA -0.006 4.547 4.556 -0.005 0.000 0.206 290 H C -1.398 173.882 175.328 -0.079 0.000 1.287 290 H CA 0.305 56.214 56.048 -0.231 0.000 0.918 290 H CB -1.489 28.042 29.762 -0.385 0.000 1.533 290 H HN 1.892 nan 8.280 nan 0.000 0.337 291 Y N -2.005 117.623 120.300 -1.121 0.000 2.585 291 Y HA -0.058 4.487 4.550 -0.007 0.000 0.029 291 Y C -2.028 173.598 175.900 -0.457 0.000 1.781 291 Y CA 0.137 57.785 58.100 -0.753 0.000 1.362 291 Y CB -1.504 36.786 38.460 -0.282 0.000 2.012 291 Y HN 0.622 nan 8.280 nan 0.000 0.266 292 P HA 0.285 nan 4.420 nan 0.000 0.278 292 P C -0.173 177.107 177.300 -0.034 0.000 1.238 292 P CA -0.166 62.895 63.100 -0.064 0.000 0.794 292 P CB 2.318 34.002 31.700 -0.027 0.000 0.955 293 Q N 1.816 121.607 119.800 -0.015 0.000 1.845 293 Q HA 0.429 4.764 4.340 -0.008 0.000 0.152 293 Q C 1.173 177.168 176.000 -0.009 0.000 0.453 293 Q CA 1.262 57.060 55.803 -0.008 0.000 0.693 293 Q CB -0.348 28.404 28.738 0.024 0.000 0.936 293 Q HN 0.586 nan 8.270 nan 0.000 0.323 294 G N 0.120 108.916 108.800 -0.007 0.000 2.397 294 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.211 294 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.211 294 G C -0.477 174.420 174.900 -0.005 0.000 1.077 294 G CA 0.060 45.157 45.100 -0.005 0.000 0.649 294 G HN 0.359 nan 8.290 nan 0.000 0.511 295 K N 2.723 123.117 120.400 -0.010 0.000 2.427 295 K HA 0.234 4.549 4.320 -0.008 0.000 0.262 295 K C 1.387 177.954 176.600 -0.055 0.000 1.094 295 K CA 0.889 57.162 56.287 -0.023 0.000 1.184 295 K CB 0.242 32.728 32.500 -0.023 0.000 0.796 295 K HN 0.435 nan 8.250 nan 0.000 0.491 296 S N 2.333 117.989 115.700 -0.074 0.000 2.138 296 S HA -0.106 4.359 4.470 -0.008 0.000 0.186 296 S C -0.147 174.153 174.600 -0.501 0.000 1.409 296 S CA 0.789 58.842 58.200 -0.246 0.000 2.447 296 S CB -0.230 62.947 63.200 -0.039 0.000 0.289 296 S HN 0.945 nan 8.310 nan 0.000 0.349 297 D N -0.453 119.518 120.400 -0.716 0.000 10.375 297 D HA -0.094 4.541 4.640 -0.008 0.000 0.304 297 D C -1.006 174.866 176.300 -0.714 0.000 2.977 297 D CA 0.649 54.398 54.000 -0.418 0.000 2.717 297 D CB -1.125 39.574 40.800 -0.169 0.000 1.143 297 D HN 0.622 nan 8.370 nan 0.000 0.875 298 H N 1.708 120.824 119.070 0.077 0.000 3.199 298 H HA 0.697 5.248 4.556 -0.008 0.000 0.292 298 H C -0.133 175.264 175.328 0.116 0.000 1.600 298 H CA -0.153 55.934 56.048 0.065 0.000 1.235 298 H CB 0.752 30.511 29.762 -0.005 0.000 1.839 298 H HN 1.311 nan 8.280 nan 0.000 0.623 299 C N 0.210 119.636 119.300 0.209 0.000 0.172 299 C HA -0.180 4.276 4.460 -0.008 0.000 0.018 299 C C 0.106 175.309 174.990 0.355 0.000 0.172 299 C CA -0.407 58.708 59.018 0.161 0.000 0.511 299 C CB -2.001 25.857 27.740 0.197 0.000 3.211 299 C HN 0.812 nan 8.230 nan 0.000 1.117 300 F N 1.417 121.399 119.950 0.053 0.000 2.485 300 F HA 0.296 4.818 4.527 -0.008 0.000 0.274 300 F C 1.733 177.515 175.800 -0.031 0.000 0.963 300 F CA 0.288 58.232 58.000 -0.092 0.000 1.169 300 F CB -0.330 38.529 39.000 -0.235 0.000 1.145 300 F HN 0.853 nan 8.300 nan 0.000 0.682 301 E N 1.961 122.296 120.200 0.224 0.000 2.252 301 E HA -0.232 4.113 4.350 -0.008 0.000 0.199 301 E C -0.265 176.357 176.600 0.037 0.000 1.352 301 E CA 0.217 56.700 56.400 0.140 0.000 0.682 301 E CB -1.144 28.705 29.700 0.248 0.000 1.142 301 E HN 0.391 nan 8.360 nan 0.000 0.367 302 M N 2.381 121.957 119.600 -0.040 0.000 2.522 302 M HA -0.034 4.442 4.480 -0.008 0.000 0.333 302 M C 0.232 176.445 176.300 -0.144 0.000 1.632 302 M CA 0.704 55.934 55.300 -0.117 0.000 1.293 302 M CB 0.109 32.648 32.600 -0.102 0.000 1.857 302 M HN 0.035 nan 8.290 nan 0.000 0.456 303 Q N 3.821 123.430 119.800 -0.317 0.000 2.257 303 Q HA 0.211 4.546 4.340 -0.008 0.000 0.255 303 Q C -0.594 175.324 176.000 -0.136 0.000 0.920 303 Q CA -0.509 55.133 55.803 -0.269 0.000 0.927 303 Q CB 0.868 29.336 28.738 -0.449 0.000 1.229 303 Q HN 0.772 nan 8.270 nan 0.000 0.433 304 D N 1.978 122.362 120.400 -0.025 0.000 2.740 304 D HA -0.222 4.413 4.640 -0.008 0.000 0.231 304 D C 0.856 177.234 176.300 0.130 0.000 1.194 304 D CA 1.054 55.092 54.000 0.063 0.000 0.673 304 D CB -1.167 39.696 40.800 0.104 0.000 0.995 304 D HN 1.072 nan 8.370 nan 0.000 0.411 305 G N -1.602 107.228 108.800 0.051 0.000 2.228 305 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.270 305 G HA3 -0.340 3.615 3.960 -0.008 0.000 0.270 305 G C 0.446 175.420 174.900 0.124 0.000 0.976 305 G CA 0.365 45.507 45.100 0.069 0.000 0.636 305 G HN 0.790 nan 8.290 nan 0.000 0.542 306 V N 1.926 121.895 119.914 0.092 0.000 2.313 306 V HA 0.579 4.695 4.120 -0.008 0.000 0.278 306 V C 1.037 177.139 176.094 0.013 0.000 1.017 306 V CA -0.392 61.933 62.300 0.042 0.000 0.823 306 V CB 1.169 33.069 31.823 0.130 0.000 1.010 306 V HN 0.837 nan 8.190 nan 0.000 0.443 307 V N 4.507 124.397 119.914 -0.039 0.000 3.287 307 V HA 0.138 4.253 4.120 -0.008 0.000 0.306 307 V C 0.844 177.080 176.094 0.236 0.000 1.103 307 V CA 1.024 63.285 62.300 -0.065 0.000 1.159 307 V CB 0.895 32.501 31.823 -0.362 0.000 1.036 307 V HN 0.916 nan 8.190 nan 0.000 0.487 308 H N 2.223 121.251 119.070 -0.069 0.000 3.400 308 H HA 0.283 4.835 4.556 -0.008 0.000 0.251 308 H C 0.817 176.101 175.328 -0.073 0.000 1.040 308 H CA 0.561 56.562 56.048 -0.078 0.000 1.175 308 H CB 0.135 29.868 29.762 -0.049 0.000 1.487 308 H HN 0.717 nan 8.280 nan 0.000 0.505 309 V N 2.539 122.570 119.914 0.194 0.000 5.855 309 V HA -0.306 3.809 4.120 -0.008 0.000 0.212 309 V C -0.416 175.781 176.094 0.171 0.000 0.721 309 V CA 0.117 62.570 62.300 0.255 0.000 0.746 309 V CB -1.573 30.431 31.823 0.302 0.000 0.812 309 V HN 0.202 nan 8.190 nan 0.000 0.409 310 F N 4.714 124.753 119.950 0.149 0.000 2.406 310 F HA 0.607 5.129 4.527 -0.008 0.000 0.327 310 F C 1.224 177.087 175.800 0.105 0.000 1.153 310 F CA 0.255 58.324 58.000 0.114 0.000 1.218 310 F CB 0.608 39.668 39.000 0.099 0.000 1.215 310 F HN 0.789 nan 8.300 nan 0.000 0.570 311 A N 2.746 125.737 122.820 0.286 0.000 2.600 311 A HA -0.139 4.176 4.320 -0.008 0.000 0.244 311 A C 1.549 179.238 177.584 0.174 0.000 1.016 311 A CA 0.723 52.870 52.037 0.183 0.000 0.778 311 A CB -0.821 18.271 19.000 0.152 0.000 0.920 311 A HN 1.086 nan 8.150 nan 0.000 0.513 312 N N 2.023 120.805 118.700 0.136 0.000 2.268 312 N HA -0.427 4.308 4.740 -0.008 0.000 0.180 312 N C 1.522 177.141 175.510 0.181 0.000 0.826 312 N CA 2.734 55.865 53.050 0.134 0.000 0.913 312 N CB -0.327 38.208 38.487 0.080 0.000 1.033 312 N HN 0.899 nan 8.380 nan 0.000 0.919 313 K N -0.768 119.711 120.400 0.132 0.000 2.118 313 K HA 0.126 4.442 4.320 -0.008 0.000 0.204 313 K C -0.405 176.245 176.600 0.083 0.000 1.049 313 K CA 0.834 57.181 56.287 0.099 0.000 1.016 313 K CB 0.161 32.700 32.500 0.065 0.000 1.204 313 K HN 0.010 nan 8.250 nan 0.000 0.456 314 D N -0.116 120.320 120.400 0.061 0.000 2.591 314 D HA 0.340 4.975 4.640 -0.008 0.000 0.222 314 D C -0.928 175.395 176.300 0.037 0.000 1.360 314 D CA -0.362 53.650 54.000 0.021 0.000 0.967 314 D CB 1.943 42.720 40.800 -0.038 0.000 1.456 314 D HN 0.515 nan 8.370 nan 0.000 0.588 315 A N 1.760 124.651 122.820 0.119 0.000 3.778 315 A HA 0.713 5.028 4.320 -0.008 0.000 0.156 315 A C 0.670 178.348 177.584 0.156 0.000 1.681 315 A CA 0.151 52.303 52.037 0.193 0.000 1.240 315 A CB 0.569 19.769 19.000 0.333 0.000 1.750 315 A HN 0.271 nan 8.150 nan 0.000 0.675 316 K N -1.943 118.687 120.400 0.384 0.000 2.668 316 K HA 0.161 4.476 4.320 -0.008 0.000 0.142 316 K C -0.471 176.389 176.600 0.434 0.000 1.271 316 K CA 0.806 57.310 56.287 0.361 0.000 1.123 316 K CB -0.393 32.178 32.500 0.119 0.000 1.100 316 K HN 0.536 nan 8.250 nan 0.000 0.438 317 E N 0.420 120.845 120.200 0.375 0.000 2.608 317 E HA 0.133 4.478 4.350 -0.008 0.000 0.204 317 E C -0.546 175.934 176.600 -0.199 0.000 0.884 317 E CA 0.404 56.830 56.400 0.042 0.000 1.533 317 E CB 0.234 29.883 29.700 -0.084 0.000 1.559 317 E HN 0.381 nan 8.360 nan 0.000 0.864 318 D N 0.765 120.961 120.400 -0.340 0.000 4.556 318 D HA -0.280 4.356 4.640 -0.008 0.000 0.303 318 D C 0.334 176.596 176.300 -0.063 0.000 2.368 318 D CA 0.801 54.497 54.000 -0.507 0.000 1.145 318 D CB -0.634 39.469 40.800 -1.162 0.000 1.097 318 D HN 0.238 nan 8.370 nan 0.000 1.280 319 L N 0.980 122.157 121.223 -0.077 0.000 2.933 319 L HA 0.194 4.529 4.340 -0.008 0.000 0.258 319 L C 1.110 177.924 176.870 -0.094 0.000 1.253 319 L CA -0.244 54.599 54.840 0.004 0.000 1.096 319 L CB -1.635 40.373 42.059 -0.085 0.000 1.432 319 L HN 0.428 nan 8.230 nan 0.000 0.418 320 F N -0.542 119.269 119.950 -0.231 0.000 2.245 320 F HA -0.174 4.348 4.527 -0.008 0.000 0.133 320 F C -1.998 173.708 175.800 -0.156 0.000 1.114 320 F CA -0.906 56.964 58.000 -0.217 0.000 0.732 320 F CB -1.628 37.286 39.000 -0.144 0.000 0.559 320 F HN 0.290 nan 8.300 nan 0.000 0.788 321 P HA 0.454 nan 4.420 nan 0.000 0.348 321 P C 0.394 177.653 177.300 -0.068 0.000 1.245 321 P CA -0.286 62.673 63.100 -0.234 0.000 0.789 321 P CB 0.796 32.326 31.700 -0.284 0.000 1.739 322 V N -0.894 119.099 119.914 0.131 0.000 3.589 322 V HA -0.101 4.014 4.120 -0.008 0.000 0.372 322 V C 0.340 176.453 176.094 0.032 0.000 1.894 322 V CA 0.644 63.015 62.300 0.119 0.000 2.045 322 V CB -0.909 30.956 31.823 0.070 0.000 1.633 322 V HN 0.921 nan 8.190 nan 0.000 0.482 323 A N 5.564 128.416 122.820 0.053 0.000 2.354 323 A HA 0.613 4.928 4.320 -0.008 0.000 0.269 323 A C 0.147 177.817 177.584 0.142 0.000 1.109 323 A CA -0.031 52.065 52.037 0.098 0.000 0.800 323 A CB 0.406 19.493 19.000 0.145 0.000 1.045 323 A HN 1.298 nan 8.150 nan 0.000 0.489 324 D N 1.774 122.228 120.400 0.089 0.000 2.362 324 D HA 0.303 4.938 4.640 -0.008 0.000 0.238 324 D C 1.189 177.407 176.300 -0.138 0.000 1.212 324 D CA 0.235 54.254 54.000 0.032 0.000 0.902 324 D CB 0.477 41.277 40.800 -0.000 0.000 1.180 324 D HN 0.493 nan 8.370 nan 0.000 0.445 325 A N 1.426 123.914 122.820 -0.555 0.000 1.848 325 A HA -0.116 4.200 4.320 -0.008 0.000 0.217 325 A C 1.498 178.541 177.584 -0.901 0.000 1.220 325 A CA 2.259 53.351 52.037 -1.574 0.000 0.645 325 A CB -1.475 16.677 19.000 -1.414 0.000 0.842 325 A HN 0.811 nan 8.150 nan 0.000 0.451 326 T N -1.784 112.478 114.554 -0.487 0.000 2.940 326 T HA 0.448 4.793 4.350 -0.008 0.000 0.309 326 T C 0.523 175.165 174.700 -0.097 0.000 1.056 326 T CA 1.149 63.130 62.100 -0.199 0.000 1.137 326 T CB 0.498 69.342 68.868 -0.040 0.000 0.976 326 T HN 2.100 nan 8.240 nan 0.000 0.547 327 A N 4.670 127.492 122.820 0.004 0.000 3.561 327 A HA -0.127 4.189 4.320 -0.008 0.000 0.228 327 A C 1.252 178.906 177.584 0.117 0.000 1.297 327 A CA 0.886 52.962 52.037 0.065 0.000 1.170 327 A CB -2.040 17.010 19.000 0.084 0.000 0.814 327 A HN 1.445 nan 8.150 nan 0.000 0.392 328 F N 0.958 120.956 119.950 0.080 0.000 2.257 328 F HA -0.164 4.359 4.527 -0.007 0.000 0.302 328 F C 1.582 177.526 175.800 0.240 0.000 1.056 328 F CA 2.964 61.065 58.000 0.168 0.000 1.353 328 F CB -0.207 38.852 39.000 0.098 0.000 1.064 328 F HN 0.324 nan 8.300 nan 0.000 0.520 329 F N 0.577 120.427 119.950 -0.167 0.000 2.387 329 F HA 0.000 4.522 4.527 -0.008 0.000 0.294 329 F C 2.840 178.607 175.800 -0.055 0.000 1.093 329 F CA 1.359 59.266 58.000 -0.154 0.000 1.420 329 F CB -1.503 37.504 39.000 0.012 0.000 1.086 329 F HN 0.133 nan 8.300 nan 0.000 0.531 330 T N -2.882 111.757 114.554 0.141 0.000 2.985 330 T HA -0.097 4.249 4.350 -0.008 0.000 0.266 330 T C 1.485 176.256 174.700 0.118 0.000 1.076 330 T CA 1.330 63.480 62.100 0.083 0.000 1.135 330 T CB -0.265 68.620 68.868 0.028 0.000 0.890 330 T HN -0.036 nan 8.240 nan 0.000 0.480 331 D N 0.986 121.440 120.400 0.090 0.000 2.149 331 D HA 0.072 4.708 4.640 -0.008 0.000 0.201 331 D C 2.018 178.385 176.300 0.112 0.000 0.972 331 D CA 0.458 54.544 54.000 0.143 0.000 0.835 331 D CB -0.373 40.542 40.800 0.191 0.000 0.966 331 D HN 0.341 nan 8.370 nan 0.000 0.476 332 L N 0.056 121.250 121.223 -0.048 0.000 2.046 332 L HA -0.222 4.113 4.340 -0.008 0.000 0.208 332 L C 2.171 179.057 176.870 0.026 0.000 1.077 332 L CA 1.530 56.317 54.840 -0.089 0.000 0.747 332 L CB -0.102 41.808 42.059 -0.248 0.000 0.896 332 L HN 0.055 nan 8.230 nan 0.000 0.432 333 H N -1.474 117.599 119.070 0.003 0.000 2.321 333 H HA -0.228 4.323 4.556 -0.008 0.000 0.300 333 H C 2.128 177.513 175.328 0.095 0.000 1.087 333 H CA 2.013 58.081 56.048 0.034 0.000 1.319 333 H CB -0.382 29.397 29.762 0.029 0.000 1.379 333 H HN 0.433 nan 8.280 nan 0.000 0.501 334 H N -0.042 119.107 119.070 0.133 0.000 2.267 334 H HA -0.195 4.356 4.556 -0.008 0.000 0.291 334 H C 2.162 177.533 175.328 0.071 0.000 1.094 334 H CA 2.010 58.112 56.048 0.091 0.000 1.227 334 H CB -0.133 29.680 29.762 0.084 0.000 1.351 334 H HN 0.156 nan 8.280 nan 0.000 0.483 335 V N 0.941 120.872 119.914 0.027 0.000 2.287 335 V HA -0.267 3.848 4.120 -0.008 0.000 0.248 335 V C 2.695 178.761 176.094 -0.047 0.000 1.053 335 V CA 1.593 63.871 62.300 -0.037 0.000 1.027 335 V CB -0.605 31.274 31.823 0.092 0.000 0.646 335 V HN 0.304 nan 8.190 nan 0.000 0.447 336 L N -0.125 121.083 121.223 -0.025 0.000 2.450 336 L HA -0.122 4.213 4.340 -0.008 0.000 0.224 336 L C 2.126 178.970 176.870 -0.042 0.000 1.149 336 L CA 1.756 56.563 54.840 -0.055 0.000 0.816 336 L CB -0.726 41.252 42.059 -0.135 0.000 0.932 336 L HN 0.355 nan 8.230 nan 0.000 0.449 337 K N -0.786 119.604 120.400 -0.017 0.000 2.057 337 K HA -0.042 4.273 4.320 -0.008 0.000 0.209 337 K C 2.027 178.608 176.600 -0.032 0.000 1.028 337 K CA 1.765 58.054 56.287 0.003 0.000 0.950 337 K CB -1.138 31.400 32.500 0.063 0.000 0.784 337 K HN -0.017 nan 8.250 nan 0.000 0.448 338 V N 1.711 121.581 119.914 -0.073 0.000 2.313 338 V HA -0.266 3.849 4.120 -0.008 0.000 0.253 338 V C 2.125 178.176 176.094 -0.071 0.000 1.070 338 V CA 2.431 64.678 62.300 -0.087 0.000 1.057 338 V CB -0.482 31.249 31.823 -0.154 0.000 0.653 338 V HN 0.512 nan 8.190 nan 0.000 0.450 339 I N -0.162 120.364 120.570 -0.074 0.000 2.315 339 I HA -0.188 3.978 4.170 -0.008 0.000 0.251 339 I C 1.881 177.971 176.117 -0.045 0.000 1.125 339 I CA 1.944 63.206 61.300 -0.062 0.000 1.392 339 I CB -0.222 37.744 38.000 -0.056 0.000 1.065 339 I HN 0.525 nan 8.210 nan 0.000 0.424 340 A N -0.195 122.602 122.820 -0.039 0.000 2.603 340 A HA 0.616 4.932 4.320 -0.008 0.000 0.277 340 A C 0.694 178.261 177.584 -0.028 0.000 1.158 340 A CA 0.141 52.159 52.037 -0.031 0.000 0.962 340 A CB -0.147 18.837 19.000 -0.028 0.000 1.189 340 A HN 0.268 nan 8.150 nan 0.000 0.552 341 A N 0.102 122.904 122.820 -0.030 0.000 2.450 341 A HA 0.502 4.817 4.320 -0.008 0.000 0.255 341 A C 1.593 179.156 177.584 -0.033 0.000 1.096 341 A CA 0.332 52.354 52.037 -0.025 0.000 0.778 341 A CB -0.202 18.784 19.000 -0.024 0.000 1.031 341 A HN 1.028 nan 8.150 nan 0.000 0.494 342 G N 3.081 111.864 108.800 -0.029 0.000 2.875 342 G HA2 -0.451 3.504 3.960 -0.008 0.000 0.220 342 G HA3 -0.451 3.504 3.960 -0.008 0.000 0.220 342 G C 1.160 176.031 174.900 -0.048 0.000 1.293 342 G CA 1.715 46.794 45.100 -0.036 0.000 0.789 342 G HN 1.105 nan 8.290 nan 0.000 0.677 343 N N 0.959 119.630 118.700 -0.049 0.000 2.348 343 N HA -0.035 4.700 4.740 -0.008 0.000 0.185 343 N C 2.004 177.461 175.510 -0.088 0.000 1.019 343 N CA 1.711 54.723 53.050 -0.063 0.000 0.880 343 N CB -0.371 38.083 38.487 -0.055 0.000 0.965 343 N HN 0.538 nan 8.380 nan 0.000 0.437 344 I N -0.150 120.369 120.570 -0.086 0.000 2.406 344 I HA -0.083 4.082 4.170 -0.008 0.000 0.249 344 I C 2.383 178.435 176.117 -0.109 0.000 1.122 344 I CA 0.564 61.795 61.300 -0.115 0.000 1.431 344 I CB -0.223 37.719 38.000 -0.096 0.000 1.087 344 I HN 0.090 nan 8.210 nan 0.000 0.424 345 R N 0.649 121.105 120.500 -0.074 0.000 2.091 345 R HA -0.139 4.196 4.340 -0.008 0.000 0.238 345 R C 2.357 178.626 176.300 -0.051 0.000 1.136 345 R CA 2.155 58.224 56.100 -0.052 0.000 0.959 345 R CB -0.756 29.520 30.300 -0.039 0.000 0.856 345 R HN 0.401 nan 8.270 nan 0.000 0.437 346 T N 1.936 116.447 114.554 -0.071 0.000 2.674 346 T HA -0.146 4.200 4.350 -0.008 0.000 0.265 346 T C 1.780 176.426 174.700 -0.091 0.000 1.039 346 T CA 1.201 63.256 62.100 -0.075 0.000 1.150 346 T CB -0.384 68.434 68.868 -0.082 0.000 0.864 346 T HN 0.123 nan 8.240 nan 0.000 0.427 347 L N 1.401 122.536 121.223 -0.147 0.000 2.012 347 L HA -0.075 4.260 4.340 -0.008 0.000 0.210 347 L C 2.459 179.154 176.870 -0.292 0.000 1.073 347 L CA 1.330 56.037 54.840 -0.221 0.000 0.748 347 L CB -1.358 40.508 42.059 -0.321 0.000 0.891 347 L HN 0.347 nan 8.230 nan 0.000 0.431 348 C N -0.313 118.801 119.300 -0.310 0.000 2.429 348 C HA -0.189 4.267 4.460 -0.008 0.000 0.277 348 C C 2.701 177.520 174.990 -0.286 0.000 1.262 348 C CA 0.926 59.681 59.018 -0.438 0.000 1.733 348 C CB -1.493 26.099 27.740 -0.246 0.000 2.010 348 C HN 0.714 nan 8.230 nan 0.000 0.483 349 H N 1.288 120.238 119.070 -0.200 0.000 2.290 349 H HA -0.154 4.398 4.556 -0.008 0.000 0.298 349 H C 2.531 177.768 175.328 -0.153 0.000 1.087 349 H CA 2.206 58.170 56.048 -0.139 0.000 1.291 349 H CB -0.428 29.274 29.762 -0.100 0.000 1.369 349 H HN 0.421 nan 8.280 nan 0.000 0.492 350 R N 0.291 120.813 120.500 0.036 0.000 2.139 350 R HA -0.177 4.158 4.340 -0.008 0.000 0.243 350 R C 2.408 178.643 176.300 -0.108 0.000 1.145 350 R CA 1.859 57.951 56.100 -0.014 0.000 0.976 350 R CB -0.092 30.183 30.300 -0.042 0.000 0.866 350 R HN 0.151 nan 8.270 nan 0.000 0.449 351 R N -0.479 119.885 120.500 -0.227 0.000 2.173 351 R HA 0.039 4.375 4.340 -0.008 0.000 0.208 351 R C 1.913 178.075 176.300 -0.231 0.000 1.035 351 R CA 0.467 56.408 56.100 -0.266 0.000 1.004 351 R CB -0.104 29.883 30.300 -0.522 0.000 0.917 351 R HN 0.148 nan 8.270 nan 0.000 0.462 352 L N -0.391 120.675 121.223 -0.261 0.000 2.007 352 L HA -0.058 4.277 4.340 -0.008 0.000 0.205 352 L C 2.226 178.982 176.870 -0.189 0.000 1.073 352 L CA 1.546 56.269 54.840 -0.196 0.000 0.744 352 L CB -0.964 40.972 42.059 -0.204 0.000 0.898 352 L HN 0.099 nan 8.230 nan 0.000 0.435 353 V N -0.860 118.917 119.914 -0.229 0.000 2.490 353 V HA -0.221 3.894 4.120 -0.008 0.000 0.250 353 V C 2.379 178.421 176.094 -0.086 0.000 1.061 353 V CA 1.444 63.649 62.300 -0.159 0.000 1.064 353 V CB -0.277 31.462 31.823 -0.139 0.000 0.670 353 V HN 0.365 nan 8.190 nan 0.000 0.461 354 L N -0.342 120.833 121.223 -0.081 0.000 2.141 354 L HA -0.014 4.321 4.340 -0.008 0.000 0.209 354 L C 2.313 179.162 176.870 -0.035 0.000 1.094 354 L CA 1.731 56.545 54.840 -0.044 0.000 0.763 354 L CB -1.125 40.908 42.059 -0.043 0.000 0.908 354 L HN 0.310 nan 8.230 nan 0.000 0.437 355 L N -0.427 120.749 121.223 -0.079 0.000 2.046 355 L HA -0.214 4.122 4.340 -0.008 0.000 0.208 355 L C 2.443 179.306 176.870 -0.013 0.000 1.077 355 L CA 1.580 56.365 54.840 -0.092 0.000 0.747 355 L CB -0.785 41.132 42.059 -0.237 0.000 0.896 355 L HN 0.442 nan 8.230 nan 0.000 0.432 356 E N -0.747 119.436 120.200 -0.028 0.000 2.012 356 E HA -0.320 4.026 4.350 -0.008 0.000 0.197 356 E C 2.052 178.701 176.600 0.081 0.000 1.007 356 E CA 1.542 57.956 56.400 0.024 0.000 0.816 356 E CB 0.019 29.702 29.700 -0.027 0.000 0.762 356 E HN 0.290 nan 8.360 nan 0.000 0.451 357 Q N 1.009 120.830 119.800 0.035 0.000 2.065 357 Q HA -0.279 4.057 4.340 -0.008 0.000 0.213 357 Q C 1.902 177.936 176.000 0.056 0.000 1.012 357 Q CA 2.636 58.457 55.803 0.030 0.000 0.876 357 Q CB -0.171 28.578 28.738 0.018 0.000 0.954 357 Q HN 0.207 nan 8.270 nan 0.000 0.413 358 K N -0.992 119.472 120.400 0.107 0.000 2.020 358 K HA -0.207 4.109 4.320 -0.008 0.000 0.212 358 K C 2.035 178.768 176.600 0.220 0.000 1.050 358 K CA 1.535 57.935 56.287 0.187 0.000 0.929 358 K CB -0.606 32.043 32.500 0.249 0.000 0.714 358 K HN 0.245 nan 8.250 nan 0.000 0.443 359 F N 2.590 122.631 119.950 0.151 0.000 2.095 359 F HA -0.232 4.290 4.527 -0.008 0.000 0.298 359 F C 1.632 177.376 175.800 -0.094 0.000 1.104 359 F CA 1.617 59.614 58.000 -0.005 0.000 1.232 359 F CB -0.568 38.434 39.000 0.004 0.000 0.987 359 F HN 0.086 nan 8.300 nan 0.000 0.475 360 N N 0.395 118.961 118.700 -0.225 0.000 2.043 360 N HA -0.238 4.498 4.740 -0.008 0.000 0.193 360 N C 2.115 177.471 175.510 -0.256 0.000 1.037 360 N CA 1.440 54.324 53.050 -0.276 0.000 0.851 360 N CB -0.387 38.041 38.487 -0.099 0.000 1.027 360 N HN 0.334 nan 8.380 nan 0.000 0.422 361 L N 0.928 122.064 121.223 -0.145 0.000 2.013 361 L HA -0.311 4.024 4.340 -0.008 0.000 0.212 361 L C 2.625 179.384 176.870 -0.185 0.000 1.073 361 L CA 1.584 56.355 54.840 -0.115 0.000 0.753 361 L CB -0.596 41.440 42.059 -0.038 0.000 0.890 361 L HN 0.508 nan 8.230 nan 0.000 0.432 362 H N 0.017 118.871 119.070 -0.361 0.000 2.353 362 H HA -0.217 4.335 4.556 -0.008 0.000 0.298 362 H C 2.255 177.289 175.328 -0.492 0.000 1.103 362 H CA 1.871 57.619 56.048 -0.501 0.000 1.293 362 H CB -0.054 29.096 29.762 -1.021 0.000 1.372 362 H HN 0.317 nan 8.280 nan 0.000 0.501 363 L N 0.235 121.159 121.223 -0.497 0.000 2.083 363 L HA -0.191 4.144 4.340 -0.008 0.000 0.209 363 L C 2.875 179.555 176.870 -0.317 0.000 1.083 363 L CA 1.225 55.806 54.840 -0.432 0.000 0.752 363 L CB -0.581 41.199 42.059 -0.465 0.000 0.899 363 L HN 0.372 nan 8.230 nan 0.000 0.433 364 M N -1.124 118.315 119.600 -0.268 0.000 2.296 364 M HA -0.179 4.296 4.480 -0.008 0.000 0.265 364 M C 1.702 177.889 176.300 -0.188 0.000 1.064 364 M CA 1.122 56.310 55.300 -0.187 0.000 1.109 364 M CB 0.178 32.694 32.600 -0.140 0.000 1.396 364 M HN 0.170 nan 8.290 nan 0.000 0.430 365 L N -0.809 120.266 121.223 -0.248 0.000 2.408 365 L HA 0.046 4.382 4.340 -0.008 0.000 0.215 365 L C 1.247 177.966 176.870 -0.253 0.000 1.081 365 L CA 1.222 55.931 54.840 -0.219 0.000 0.840 365 L CB -0.743 41.191 42.059 -0.207 0.000 1.002 365 L HN 0.298 nan 8.230 nan 0.000 0.468 366 N N -1.068 117.401 118.700 -0.384 0.000 2.143 366 N HA 0.175 4.911 4.740 -0.008 0.000 0.222 366 N C 1.666 177.044 175.510 -0.219 0.000 1.264 366 N CA 0.720 53.568 53.050 -0.337 0.000 0.897 366 N CB 0.725 38.901 38.487 -0.519 0.000 1.092 366 N HN 0.046 nan 8.380 nan 0.000 0.516 367 A N 1.972 124.674 122.820 -0.195 0.000 1.940 367 A HA -0.253 4.062 4.320 -0.008 0.000 0.221 367 A C 1.643 179.231 177.584 0.007 0.000 1.190 367 A CA 2.358 54.351 52.037 -0.074 0.000 0.647 367 A CB -0.460 18.494 19.000 -0.076 0.000 0.821 367 A HN 0.313 nan 8.150 nan 0.000 0.457 368 D N -0.560 119.823 120.400 -0.029 0.000 2.194 368 D HA -0.062 4.573 4.640 -0.008 0.000 0.204 368 D C 1.710 178.054 176.300 0.073 0.000 0.964 368 D CA 1.240 55.252 54.000 0.019 0.000 0.846 368 D CB -0.362 40.405 40.800 -0.056 0.000 0.962 368 D HN 0.495 nan 8.370 nan 0.000 0.490 369 K N 0.293 120.698 120.400 0.008 0.000 2.097 369 K HA -0.111 4.204 4.320 -0.008 0.000 0.206 369 K C 1.938 178.567 176.600 0.048 0.000 1.049 369 K CA 1.200 57.495 56.287 0.013 0.000 0.933 369 K CB 0.003 32.484 32.500 -0.032 0.000 0.717 369 K HN 0.242 nan 8.250 nan 0.000 0.442 370 E N -0.260 119.978 120.200 0.064 0.000 2.112 370 E HA -0.147 4.198 4.350 -0.008 0.000 0.190 370 E C 1.711 178.384 176.600 0.123 0.000 0.979 370 E CA 0.645 57.100 56.400 0.092 0.000 0.814 370 E CB -0.099 29.669 29.700 0.114 0.000 0.762 370 E HN 0.209 nan 8.360 nan 0.000 0.460 371 F N 1.686 121.637 119.950 0.001 0.000 2.046 371 F HA -0.248 4.275 4.527 -0.008 0.000 0.297 371 F C 1.882 177.683 175.800 0.002 0.000 1.123 371 F CA 1.559 59.561 58.000 0.003 0.000 1.199 371 F CB -0.178 38.820 39.000 -0.004 0.000 0.972 371 F HN -0.095 nan 8.300 nan 0.000 0.474 372 L N 0.088 121.460 121.223 0.249 0.000 2.046 372 L HA -0.191 4.145 4.340 -0.008 0.000 0.208 372 L C 2.853 179.719 176.870 -0.006 0.000 1.077 372 L CA 1.136 56.043 54.840 0.111 0.000 0.747 372 L CB -1.426 40.732 42.059 0.165 0.000 0.896 372 L HN 0.277 nan 8.230 nan 0.000 0.432 373 A N 0.003 122.833 122.820 0.017 0.000 1.915 373 A HA -0.341 3.974 4.320 -0.008 0.000 0.220 373 A C 2.211 179.777 177.584 -0.029 0.000 1.198 373 A CA 2.206 54.262 52.037 0.031 0.000 0.647 373 A CB -0.785 18.281 19.000 0.110 0.000 0.825 373 A HN 0.565 nan 8.150 nan 0.000 0.456 374 Q N -0.665 119.077 119.800 -0.098 0.000 2.376 374 Q HA -0.179 4.156 4.340 -0.008 0.000 0.211 374 Q C 1.369 177.257 176.000 -0.187 0.000 0.986 374 Q CA 1.301 57.001 55.803 -0.173 0.000 0.886 374 Q CB -0.200 28.399 28.738 -0.232 0.000 0.927 374 Q HN 0.593 nan 8.270 nan 0.000 0.457 375 K N 0.135 120.436 120.400 -0.165 0.000 2.487 375 K HA 0.015 4.330 4.320 -0.008 0.000 0.192 375 K C 1.895 178.459 176.600 -0.061 0.000 1.027 375 K CA 0.780 56.993 56.287 -0.123 0.000 1.054 375 K CB 0.382 32.824 32.500 -0.097 0.000 0.824 375 K HN 0.185 nan 8.250 nan 0.000 0.510 376 S N 0.067 115.728 115.700 -0.065 0.000 2.501 376 S HA 0.123 4.588 4.470 -0.008 0.000 0.220 376 S C 1.153 175.710 174.600 -0.072 0.000 0.997 376 S CA -0.160 58.018 58.200 -0.036 0.000 0.919 376 S CB 0.230 63.418 63.200 -0.020 0.000 0.778 376 S HN 0.136 nan 8.310 nan 0.000 0.523 377 A N 2.742 125.463 122.820 -0.164 0.000 2.969 377 A HA 0.661 4.976 4.320 -0.008 0.000 0.328 377 A C -1.594 175.965 177.584 -0.042 0.000 1.355 377 A CA -1.672 50.250 52.037 -0.193 0.000 1.018 377 A CB 0.359 19.142 19.000 -0.362 0.000 1.159 377 A HN 0.278 nan 8.150 nan 0.000 0.505 378 P HA -0.245 nan 4.420 nan 0.000 0.215 378 P C 1.326 178.664 177.300 0.064 0.000 1.157 378 P CA 1.610 64.737 63.100 0.045 0.000 0.874 378 P CB 0.136 31.885 31.700 0.081 0.000 0.790 379 H N -0.073 118.994 119.070 -0.004 0.000 2.267 379 H HA -0.040 4.511 4.556 -0.008 0.000 0.297 379 H C 0.883 176.138 175.328 -0.122 0.000 1.080 379 H CA 1.372 57.405 56.048 -0.026 0.000 1.278 379 H CB -0.621 29.147 29.762 0.009 0.000 1.365 379 H HN -0.144 nan 8.280 nan 0.000 0.489 380 R N 0.971 121.336 120.500 -0.226 0.000 2.316 380 R HA 0.183 4.518 4.340 -0.008 0.000 0.314 380 R C -0.877 175.177 176.300 -0.411 0.000 1.069 380 R CA 0.188 56.042 56.100 -0.411 0.000 0.959 380 R CB 0.205 30.351 30.300 -0.256 0.000 0.987 380 R HN 0.420 nan 8.270 nan 0.000 0.446 381 D N 1.995 122.016 120.400 -0.632 0.000 2.801 381 D HA 0.081 4.716 4.640 -0.008 0.000 0.277 381 D C 0.379 176.374 176.300 -0.508 0.000 1.125 381 D CA -0.759 52.937 54.000 -0.507 0.000 1.102 381 D CB 0.335 40.844 40.800 -0.483 0.000 1.400 381 D HN 0.307 nan 8.370 nan 0.000 0.601 382 F N 0.478 120.193 119.950 -0.391 0.000 2.025 382 F HA -0.276 4.247 4.527 -0.008 0.000 0.297 382 F C 1.926 177.541 175.800 -0.309 0.000 1.132 382 F CA 2.183 60.032 58.000 -0.252 0.000 1.191 382 F CB -0.299 38.665 39.000 -0.060 0.000 0.963 382 F HN 0.488 nan 8.300 nan 0.000 0.481 383 Y N 0.479 120.585 120.300 -0.323 0.000 1.911 383 Y HA -0.395 4.150 4.550 -0.008 0.000 0.244 383 Y C 2.010 177.426 175.900 -0.806 0.000 1.139 383 Y CA 1.382 59.207 58.100 -0.459 0.000 1.070 383 Y CB -2.178 36.171 38.460 -0.186 0.000 0.919 383 Y HN 0.130 nan 8.280 nan 0.000 0.497 384 N N 0.600 118.692 118.700 -1.013 0.000 2.182 384 N HA -0.233 4.503 4.740 -0.008 0.000 0.200 384 N C 0.616 175.375 175.510 -1.251 0.000 0.989 384 N CA 1.525 53.797 53.050 -1.297 0.000 0.907 384 N CB -0.894 37.026 38.487 -0.945 0.000 1.048 384 N HN 0.428 nan 8.380 nan 0.000 0.494 385 V N 1.410 120.805 119.914 -0.866 0.000 2.521 385 V HA 0.096 4.211 4.120 -0.008 0.000 0.286 385 V C -0.100 175.608 176.094 -0.643 0.000 1.034 385 V CA -0.560 61.360 62.300 -0.633 0.000 1.045 385 V CB 0.407 31.971 31.823 -0.431 0.000 0.974 385 V HN 0.191 nan 8.190 nan 0.000 0.480 386 R N 6.531 126.716 120.500 -0.526 0.000 2.351 386 R HA 0.325 4.661 4.340 -0.008 0.000 0.318 386 R C -0.015 175.951 176.300 -0.556 0.000 1.055 386 R CA -0.081 55.675 56.100 -0.574 0.000 0.968 386 R CB 0.354 30.098 30.300 -0.927 0.000 0.974 386 R HN 0.781 nan 8.270 nan 0.000 0.439 387 K N 2.138 122.234 120.400 -0.506 0.000 2.259 387 K HA 0.465 4.781 4.320 -0.008 0.000 0.252 387 K C -0.723 175.673 176.600 -0.340 0.000 0.936 387 K CA -0.880 55.175 56.287 -0.387 0.000 0.810 387 K CB 1.677 33.905 32.500 -0.453 0.000 1.143 387 K HN 0.295 nan 8.250 nan 0.000 0.427 388 V N -1.020 118.769 119.914 -0.209 0.000 2.459 388 V HA 0.273 4.388 4.120 -0.008 0.000 0.295 388 V C -0.249 175.821 176.094 -0.040 0.000 1.029 388 V CA -0.895 61.314 62.300 -0.152 0.000 0.874 388 V CB 1.430 33.199 31.823 -0.090 0.000 0.985 388 V HN 0.809 nan 8.190 nan 0.000 0.438 389 D N 4.133 124.485 120.400 -0.080 0.000 2.498 389 D HA 0.062 4.697 4.640 -0.008 0.000 0.229 389 D C 1.635 177.903 176.300 -0.053 0.000 1.188 389 D CA 0.554 54.522 54.000 -0.053 0.000 1.028 389 D CB 0.973 41.694 40.800 -0.131 0.000 1.087 389 D HN 0.941 nan 8.370 nan 0.000 0.510 390 T N 0.004 114.570 114.554 0.020 0.000 3.139 390 T HA -0.160 4.185 4.350 -0.008 0.000 0.267 390 T C 0.814 175.558 174.700 0.073 0.000 1.164 390 T CA 0.533 62.657 62.100 0.041 0.000 1.075 390 T CB -0.273 68.636 68.868 0.069 0.000 0.904 390 T HN 0.489 nan 8.240 nan 0.000 0.540 391 H N -0.233 118.796 119.070 -0.067 0.000 3.139 391 H HA 0.457 5.009 4.556 -0.007 0.000 0.322 391 H C -1.976 173.323 175.328 -0.048 0.000 1.345 391 H CA -0.595 55.406 56.048 -0.079 0.000 1.637 391 H CB 0.962 30.647 29.762 -0.129 0.000 1.959 391 H HN 0.159 nan 8.280 nan 0.000 0.586 392 V N 2.721 122.413 119.914 -0.371 0.000 2.925 392 V HA 0.406 4.522 4.120 -0.008 0.000 0.311 392 V C -0.293 175.666 176.094 -0.224 0.000 1.104 392 V CA -0.943 61.221 62.300 -0.228 0.000 0.954 392 V CB 2.328 34.101 31.823 -0.083 0.000 1.022 392 V HN 0.673 nan 8.190 nan 0.000 0.427 393 H N 1.998 121.128 119.070 0.099 0.000 2.556 393 H HA 0.367 4.918 4.556 -0.008 0.000 0.310 393 H C -0.543 174.955 175.328 0.283 0.000 1.057 393 H CA -0.410 55.745 56.048 0.179 0.000 1.264 393 H CB 1.326 31.144 29.762 0.093 0.000 1.404 393 H HN 0.916 nan 8.280 nan 0.000 0.462 394 H N 2.761 122.042 119.070 0.352 0.000 2.929 394 H HA 0.068 4.619 4.556 -0.008 0.000 0.317 394 H C 0.898 176.344 175.328 0.197 0.000 1.031 394 H CA 0.874 57.078 56.048 0.260 0.000 1.466 394 H CB 0.539 30.501 29.762 0.333 0.000 1.482 394 H HN 0.885 nan 8.280 nan 0.000 0.561 395 S N 2.533 118.004 115.700 -0.381 0.000 1.201 395 S HA -0.182 4.283 4.470 -0.008 0.000 0.254 395 S C 1.538 176.090 174.600 -0.081 0.000 0.577 395 S CA 0.426 58.429 58.200 -0.328 0.000 0.950 395 S CB -1.881 61.207 63.200 -0.187 0.000 0.850 395 S HN 0.949 nan 8.310 nan 0.000 0.485 396 A N 1.501 124.336 122.820 0.026 0.000 2.208 396 A HA 0.393 4.708 4.320 -0.008 0.000 0.209 396 A C 1.426 179.083 177.584 0.121 0.000 1.161 396 A CA 0.874 52.951 52.037 0.067 0.000 0.782 396 A CB -1.208 17.844 19.000 0.086 0.000 0.816 396 A HN 1.729 nan 8.150 nan 0.000 0.477 397 C N 0.705 120.099 119.300 0.157 0.000 2.645 397 C HA 0.659 5.114 4.460 -0.008 0.000 0.451 397 C C 0.166 175.249 174.990 0.155 0.000 1.018 397 C CA -0.769 58.386 59.018 0.229 0.000 1.180 397 C CB -2.495 25.494 27.740 0.415 0.000 1.563 397 C HN 0.598 nan 8.230 nan 0.000 0.551 398 M N 0.696 120.373 119.600 0.128 0.000 2.724 398 M HA 0.402 4.877 4.480 -0.008 0.000 0.280 398 M C -1.896 174.476 176.300 0.119 0.000 1.090 398 M CA -0.559 54.813 55.300 0.120 0.000 0.838 398 M CB 1.143 33.839 32.600 0.159 0.000 1.729 398 M HN 0.333 nan 8.290 nan 0.000 0.530 399 N N 1.769 120.540 118.700 0.118 0.000 2.473 399 N HA 0.362 5.098 4.740 -0.008 0.000 0.291 399 N C 0.755 176.346 175.510 0.135 0.000 1.083 399 N CA -0.072 53.045 53.050 0.111 0.000 0.951 399 N CB 1.511 40.047 38.487 0.082 0.000 1.164 399 N HN 0.846 nan 8.380 nan 0.000 0.480 400 Q N 2.622 122.482 119.800 0.100 0.000 1.985 400 Q HA -0.315 4.020 4.340 -0.008 0.000 0.207 400 Q C 1.260 177.320 176.000 0.101 0.000 0.996 400 Q CA 1.569 57.425 55.803 0.089 0.000 0.851 400 Q CB -0.515 28.257 28.738 0.056 0.000 0.921 400 Q HN 0.726 nan 8.270 nan 0.000 0.418 401 K N 0.208 120.661 120.400 0.089 0.000 2.163 401 K HA -0.299 4.016 4.320 -0.008 0.000 0.210 401 K C 2.253 178.930 176.600 0.128 0.000 1.048 401 K CA 2.061 58.401 56.287 0.089 0.000 0.928 401 K CB -0.287 32.258 32.500 0.075 0.000 0.716 401 K HN 0.495 nan 8.250 nan 0.000 0.459 402 H N -0.251 118.844 119.070 0.042 0.000 2.265 402 H HA -0.128 4.423 4.556 -0.008 0.000 0.305 402 H C 2.172 177.542 175.328 0.070 0.000 1.054 402 H CA 1.607 57.676 56.048 0.036 0.000 1.296 402 H CB -0.351 29.413 29.762 0.003 0.000 1.395 402 H HN 0.186 nan 8.280 nan 0.000 0.502 403 L N 1.566 122.809 121.223 0.034 0.000 2.011 403 L HA -0.273 4.063 4.340 -0.008 0.000 0.225 403 L C 2.553 179.484 176.870 0.101 0.000 1.084 403 L CA 1.841 56.700 54.840 0.032 0.000 0.791 403 L CB -1.215 40.913 42.059 0.116 0.000 0.898 403 L HN 0.383 nan 8.230 nan 0.000 0.440 404 L N -0.887 120.398 121.223 0.102 0.000 1.933 404 L HA -0.287 4.048 4.340 -0.008 0.000 0.220 404 L C 2.744 179.678 176.870 0.107 0.000 1.078 404 L CA 2.025 56.932 54.840 0.113 0.000 0.773 404 L CB -0.831 41.276 42.059 0.080 0.000 0.890 404 L HN 0.303 nan 8.230 nan 0.000 0.434 405 R N -0.653 119.894 120.500 0.080 0.000 2.204 405 R HA -0.268 4.067 4.340 -0.008 0.000 0.253 405 R C 2.232 178.587 176.300 0.092 0.000 1.172 405 R CA 1.704 57.848 56.100 0.073 0.000 0.994 405 R CB -0.358 29.982 30.300 0.067 0.000 0.874 405 R HN 0.255 nan 8.270 nan 0.000 0.462 406 F N 0.778 120.636 119.950 -0.153 0.000 2.075 406 F HA -0.139 4.383 4.527 -0.009 0.000 0.297 406 F C 1.763 177.479 175.800 -0.139 0.000 1.113 406 F CA 1.444 59.320 58.000 -0.207 0.000 1.218 406 F CB -0.552 38.254 39.000 -0.324 0.000 0.984 406 F HN -0.054 nan 8.300 nan 0.000 0.472 407 I N 0.125 120.664 120.570 -0.052 0.000 2.058 407 I HA -0.339 3.827 4.170 -0.008 0.000 0.235 407 I C 2.604 178.742 176.117 0.036 0.000 1.053 407 I CA 1.467 62.763 61.300 -0.007 0.000 1.313 407 I CB -0.774 37.458 38.000 0.387 0.000 1.039 407 I HN 0.002 nan 8.210 nan 0.000 0.396 408 K N 0.841 121.299 120.400 0.097 0.000 2.117 408 K HA -0.263 4.053 4.320 -0.008 0.000 0.215 408 K C 2.277 178.874 176.600 -0.004 0.000 1.053 408 K CA 2.361 58.688 56.287 0.067 0.000 0.935 408 K CB -0.446 32.104 32.500 0.083 0.000 0.719 408 K HN 0.276 nan 8.250 nan 0.000 0.460 409 S N 0.504 116.195 115.700 -0.015 0.000 2.336 409 S HA -0.108 4.358 4.470 -0.008 0.000 0.214 409 S C 1.624 176.176 174.600 -0.081 0.000 1.032 409 S CA 1.171 59.350 58.200 -0.035 0.000 1.001 409 S CB -0.204 62.990 63.200 -0.010 0.000 0.953 409 S HN 0.203 nan 8.310 nan 0.000 0.430 410 K N 1.564 121.873 120.400 -0.152 0.000 2.642 410 K HA 0.038 4.354 4.320 -0.008 0.000 0.194 410 K C 1.333 177.891 176.600 -0.071 0.000 1.039 410 K CA 0.194 56.408 56.287 -0.121 0.000 0.947 410 K CB -0.341 32.056 32.500 -0.171 0.000 0.784 410 K HN 0.212 nan 8.250 nan 0.000 0.491 411 L N -0.550 120.599 121.223 -0.124 0.000 2.296 411 L HA 0.091 4.426 4.340 -0.008 0.000 0.193 411 L C 2.014 178.804 176.870 -0.134 0.000 1.123 411 L CA 1.222 55.933 54.840 -0.214 0.000 0.805 411 L CB -1.015 40.824 42.059 -0.366 0.000 1.004 411 L HN 0.138 nan 8.230 nan 0.000 0.478 412 R N 0.989 121.428 120.500 -0.100 0.000 2.171 412 R HA -0.242 4.094 4.340 -0.008 0.000 0.232 412 R C 1.565 177.838 176.300 -0.045 0.000 1.116 412 R CA 2.468 58.533 56.100 -0.059 0.000 0.901 412 R CB -0.330 29.950 30.300 -0.033 0.000 0.850 412 R HN 0.332 nan 8.270 nan 0.000 0.431 413 K N 0.479 120.857 120.400 -0.037 0.000 2.743 413 K HA -0.038 4.277 4.320 -0.008 0.000 0.219 413 K C -0.149 176.439 176.600 -0.021 0.000 1.003 413 K CA 0.620 56.892 56.287 -0.026 0.000 1.156 413 K CB 0.056 32.542 32.500 -0.023 0.000 0.932 413 K HN 0.371 nan 8.250 nan 0.000 0.490 414 E N -1.470 118.717 120.200 -0.022 0.000 2.406 414 E HA -0.004 4.341 4.350 -0.008 0.000 0.215 414 E C -2.542 174.054 176.600 -0.007 0.000 1.082 414 E CA -0.324 56.075 56.400 -0.003 0.000 0.855 414 E CB -0.050 29.663 29.700 0.022 0.000 0.945 414 E HN -0.037 nan 8.360 nan 0.000 0.430 415 P HA -0.175 nan 4.420 nan 0.000 0.203 415 P C -0.108 177.184 177.300 -0.012 0.000 0.967 415 P CA 1.082 64.153 63.100 -0.048 0.000 0.946 415 P CB 0.072 31.742 31.700 -0.049 0.000 0.690 416 D N 0.857 121.256 120.400 -0.002 0.000 2.937 416 D HA -0.133 4.502 4.640 -0.008 0.000 0.218 416 D C 0.201 176.520 176.300 0.032 0.000 1.082 416 D CA 0.694 54.703 54.000 0.016 0.000 1.387 416 D CB -1.071 39.736 40.800 0.011 0.000 1.187 416 D HN 0.413 nan 8.370 nan 0.000 0.449 417 E N 0.154 120.383 120.200 0.049 0.000 2.182 417 E HA 0.288 4.633 4.350 -0.008 0.000 0.258 417 E C -0.100 176.559 176.600 0.098 0.000 0.879 417 E CA -1.056 55.391 56.400 0.077 0.000 0.754 417 E CB 1.394 31.158 29.700 0.106 0.000 1.162 417 E HN 0.001 nan 8.360 nan 0.000 0.419 418 V N 2.667 122.646 119.914 0.108 0.000 2.843 418 V HA 0.001 4.117 4.120 -0.008 0.000 0.305 418 V C 0.606 176.793 176.094 0.156 0.000 1.120 418 V CA 0.140 62.534 62.300 0.157 0.000 1.254 418 V CB 0.636 32.583 31.823 0.206 0.000 0.901 418 V HN 0.731 nan 8.190 nan 0.000 0.503 419 V N 3.393 123.387 119.914 0.135 0.000 3.261 419 V HA 0.448 4.564 4.120 -0.008 0.000 0.212 419 V C 0.091 176.217 176.094 0.053 0.000 1.381 419 V CA 0.706 63.054 62.300 0.081 0.000 1.322 419 V CB 1.100 32.919 31.823 -0.008 0.000 1.188 419 V HN 0.796 nan 8.190 nan 0.000 0.520 420 I N -1.033 119.556 120.570 0.032 0.000 2.969 420 I HA 0.637 4.803 4.170 -0.008 0.000 0.307 420 I C -2.084 174.022 176.117 -0.018 0.000 1.149 420 I CA -1.422 59.867 61.300 -0.019 0.000 1.008 420 I CB 2.284 40.239 38.000 -0.073 0.000 1.232 420 I HN 0.103 nan 8.210 nan 0.000 0.435 421 F N 6.654 126.417 119.950 -0.312 0.000 2.552 421 F HA 0.699 5.223 4.527 -0.005 0.000 0.369 421 F C -0.620 175.037 175.800 -0.238 0.000 1.112 421 F CA -0.435 57.311 58.000 -0.422 0.000 1.129 421 F CB 0.105 38.525 39.000 -0.966 0.000 1.360 421 F HN 0.535 nan 8.300 nan 0.000 0.473 422 R N 2.573 122.783 120.500 -0.483 0.000 2.912 422 R HA 0.566 4.902 4.340 -0.008 0.000 0.262 422 R C -0.771 175.260 176.300 -0.448 0.000 1.057 422 R CA -0.452 55.358 56.100 -0.484 0.000 0.981 422 R CB 0.444 30.595 30.300 -0.249 0.000 1.201 422 R HN 0.449 nan 8.270 nan 0.000 0.484 423 D N -0.544 119.653 120.400 -0.338 0.000 2.894 423 D HA -0.179 4.457 4.640 -0.008 0.000 0.216 423 D C 0.775 176.965 176.300 -0.183 0.000 1.245 423 D CA 1.719 55.590 54.000 -0.215 0.000 0.728 423 D CB -1.474 39.258 40.800 -0.114 0.000 0.924 423 D HN 1.183 nan 8.370 nan 0.000 0.395 424 G N -0.627 108.028 108.800 -0.242 0.000 3.757 424 G HA2 -0.240 3.716 3.960 -0.008 0.000 0.215 424 G HA3 -0.240 3.716 3.960 -0.008 0.000 0.215 424 G C 0.469 175.540 174.900 0.286 0.000 1.411 424 G CA 0.901 45.990 45.100 -0.018 0.000 0.896 424 G HN 1.293 nan 8.290 nan 0.000 0.581 425 T N -0.830 113.898 114.554 0.291 0.000 2.883 425 T HA 0.660 5.005 4.350 -0.008 0.000 0.284 425 T C -1.099 174.056 174.700 0.758 0.000 1.041 425 T CA -0.452 62.026 62.100 0.629 0.000 1.007 425 T CB 1.180 70.243 68.868 0.325 0.000 1.220 425 T HN 0.375 nan 8.240 nan 0.000 0.552 426 Y N 1.657 122.236 120.300 0.465 0.000 2.316 426 Y HA 0.482 5.027 4.550 -0.008 0.000 0.331 426 Y C 0.422 176.422 175.900 0.166 0.000 1.083 426 Y CA -0.768 57.525 58.100 0.322 0.000 1.206 426 Y CB 0.591 39.119 38.460 0.114 0.000 1.195 426 Y HN 0.294 nan 8.280 nan 0.000 0.497 427 L N 2.943 124.306 121.223 0.234 0.000 2.334 427 L HA 0.458 4.794 4.340 -0.008 0.000 0.270 427 L C 0.854 177.798 176.870 0.123 0.000 1.018 427 L CA -0.725 54.200 54.840 0.142 0.000 0.811 427 L CB 1.592 43.696 42.059 0.075 0.000 1.271 427 L HN 0.704 nan 8.230 nan 0.000 0.443 428 T N -1.211 113.396 114.554 0.089 0.000 3.332 428 T HA 0.160 4.505 4.350 -0.008 0.000 0.367 428 T C 0.929 175.657 174.700 0.047 0.000 1.244 428 T CA 0.004 62.145 62.100 0.069 0.000 0.977 428 T CB 0.464 69.359 68.868 0.046 0.000 1.784 428 T HN 0.423 nan 8.240 nan 0.000 0.553 429 L N -0.034 121.200 121.223 0.019 0.000 2.262 429 L HA 0.388 4.723 4.340 -0.008 0.000 0.197 429 L C 2.990 179.851 176.870 -0.014 0.000 1.073 429 L CA 0.964 55.795 54.840 -0.014 0.000 0.800 429 L CB -0.726 41.289 42.059 -0.074 0.000 0.987 429 L HN 0.744 nan 8.230 nan 0.000 0.470 430 R N 0.185 120.657 120.500 -0.045 0.000 2.119 430 R HA -0.202 4.133 4.340 -0.008 0.000 0.246 430 R C 1.863 178.202 176.300 0.064 0.000 1.146 430 R CA 1.946 58.031 56.100 -0.026 0.000 0.962 430 R CB -0.372 29.916 30.300 -0.020 0.000 0.863 430 R HN 0.470 nan 8.270 nan 0.000 0.442 431 E N 0.054 120.290 120.200 0.060 0.000 1.997 431 E HA -0.207 4.138 4.350 -0.008 0.000 0.201 431 E C 2.044 178.699 176.600 0.091 0.000 1.011 431 E CA 1.663 58.103 56.400 0.067 0.000 0.847 431 E CB -0.751 28.984 29.700 0.058 0.000 0.787 431 E HN 0.166 nan 8.360 nan 0.000 0.472 432 V N 1.243 121.207 119.914 0.084 0.000 2.265 432 V HA -0.333 3.782 4.120 -0.008 0.000 0.259 432 V C 2.282 178.430 176.094 0.089 0.000 1.084 432 V CA 2.387 64.723 62.300 0.060 0.000 1.076 432 V CB -0.673 31.176 31.823 0.043 0.000 0.680 432 V HN 0.180 nan 8.190 nan 0.000 0.452 433 F N 0.750 120.657 119.950 -0.072 0.000 2.026 433 F HA -0.207 4.315 4.527 -0.008 0.000 0.296 433 F C 2.684 178.464 175.800 -0.034 0.000 1.133 433 F CA 2.121 60.087 58.000 -0.057 0.000 1.188 433 F CB -1.047 37.929 39.000 -0.040 0.000 0.968 433 F HN 0.427 nan 8.300 nan 0.000 0.476 434 E N -0.618 119.690 120.200 0.181 0.000 2.333 434 E HA -0.193 4.152 4.350 -0.008 0.000 0.198 434 E C 2.139 178.765 176.600 0.043 0.000 1.007 434 E CA 1.246 57.700 56.400 0.091 0.000 0.845 434 E CB -0.569 29.176 29.700 0.075 0.000 0.766 434 E HN 0.360 nan 8.360 nan 0.000 0.507 435 S N 0.584 116.305 115.700 0.035 0.000 2.387 435 S HA -0.022 4.444 4.470 -0.008 0.000 0.226 435 S C 1.897 176.484 174.600 -0.023 0.000 1.026 435 S CA 0.489 58.692 58.200 0.004 0.000 0.972 435 S CB -0.134 63.066 63.200 -0.001 0.000 0.814 435 S HN 0.404 nan 8.310 nan 0.000 0.477 436 L N 0.462 121.650 121.223 -0.057 0.000 2.529 436 L HA 0.143 4.478 4.340 -0.008 0.000 0.223 436 L C 1.415 178.248 176.870 -0.061 0.000 1.113 436 L CA 0.673 55.462 54.840 -0.085 0.000 0.861 436 L CB -0.433 41.519 42.059 -0.179 0.000 1.012 436 L HN 0.411 nan 8.230 nan 0.000 0.461 437 D N 0.286 120.666 120.400 -0.032 0.000 4.637 437 D HA -0.302 4.334 4.640 -0.008 0.000 0.159 437 D C 0.484 176.777 176.300 -0.011 0.000 0.667 437 D CA 1.424 55.422 54.000 -0.005 0.000 1.315 437 D CB -1.033 39.765 40.800 -0.003 0.000 0.805 437 D HN 0.012 nan 8.370 nan 0.000 0.532 438 L N 1.842 123.051 121.223 -0.024 0.000 3.027 438 L HA -0.022 4.313 4.340 -0.008 0.000 0.300 438 L C 0.298 177.138 176.870 -0.051 0.000 0.991 438 L CA 1.506 56.332 54.840 -0.024 0.000 1.110 438 L CB -1.214 40.821 42.059 -0.040 0.000 1.587 438 L HN 0.487 nan 8.230 nan 0.000 0.419 439 T N -0.590 113.988 114.554 0.040 0.000 2.889 439 T HA 0.765 5.111 4.350 -0.008 0.000 0.315 439 T C 0.214 175.086 174.700 0.286 0.000 1.291 439 T CA -0.205 61.977 62.100 0.136 0.000 1.028 439 T CB 2.349 71.355 68.868 0.230 0.000 1.235 439 T HN 0.707 nan 8.240 nan 0.000 0.491 440 G N 1.486 110.541 108.800 0.424 0.000 2.848 440 G HA2 -0.299 3.657 3.960 -0.008 0.000 0.246 440 G HA3 -0.299 3.657 3.960 -0.008 0.000 0.246 440 G C 0.445 175.503 174.900 0.264 0.000 1.374 440 G CA 0.579 45.867 45.100 0.314 0.000 0.982 440 G HN 1.495 nan 8.290 nan 0.000 0.563 441 Y N 2.600 122.952 120.300 0.086 0.000 2.651 441 Y HA 0.146 4.691 4.550 -0.008 0.000 0.296 441 Y C 2.076 178.008 175.900 0.053 0.000 1.150 441 Y CA 2.273 60.409 58.100 0.059 0.000 1.348 441 Y CB 0.127 38.612 38.460 0.042 0.000 0.983 441 Y HN 0.341 nan 8.280 nan 0.000 0.555 442 D N 0.026 120.531 120.400 0.175 0.000 2.392 442 D HA 0.017 4.652 4.640 -0.008 0.000 0.206 442 D C 0.341 176.647 176.300 0.011 0.000 1.046 442 D CA 0.040 54.077 54.000 0.062 0.000 0.865 442 D CB -0.026 40.835 40.800 0.101 0.000 0.969 442 D HN 0.261 nan 8.370 nan 0.000 0.509 443 L N 2.436 123.689 121.223 0.051 0.000 2.506 443 L HA 0.091 4.426 4.340 -0.008 0.000 0.281 443 L C 0.080 176.947 176.870 -0.005 0.000 1.228 443 L CA 0.393 55.246 54.840 0.022 0.000 0.850 443 L CB 0.225 42.348 42.059 0.107 0.000 1.110 443 L HN 0.147 nan 8.230 nan 0.000 0.496 444 N N 1.922 120.606 118.700 -0.027 0.000 2.745 444 N HA 0.082 4.817 4.740 -0.008 0.000 0.256 444 N C 0.159 175.646 175.510 -0.038 0.000 1.268 444 N CA -0.426 52.606 53.050 -0.029 0.000 0.887 444 N CB 1.284 39.745 38.487 -0.044 0.000 1.575 444 N HN 0.459 nan 8.380 nan 0.000 0.496 445 V N 0.807 120.707 119.914 -0.023 0.000 2.317 445 V HA -0.258 3.857 4.120 -0.008 0.000 0.251 445 V C 0.665 176.717 176.094 -0.071 0.000 1.065 445 V CA 2.343 64.624 62.300 -0.032 0.000 1.049 445 V CB -0.878 30.936 31.823 -0.014 0.000 0.651 445 V HN 0.930 nan 8.190 nan 0.000 0.450 446 D N 0.400 120.756 120.400 -0.074 0.000 2.488 446 D HA -0.020 4.615 4.640 -0.008 0.000 0.238 446 D C 1.011 177.227 176.300 -0.139 0.000 1.138 446 D CA 0.318 54.258 54.000 -0.099 0.000 0.873 446 D CB 0.244 40.997 40.800 -0.078 0.000 1.183 446 D HN 0.263 nan 8.370 nan 0.000 0.458 447 L N 3.341 124.444 121.223 -0.199 0.000 4.749 447 L HA -0.237 4.098 4.340 -0.008 0.000 0.570 447 L C -0.349 176.379 176.870 -0.237 0.000 0.848 447 L CA 0.737 55.398 54.840 -0.298 0.000 0.915 447 L CB -0.648 41.207 42.059 -0.340 0.000 1.889 447 L HN 0.483 nan 8.230 nan 0.000 1.004 448 L N 0.867 121.978 121.223 -0.187 0.000 2.796 448 L HA 0.230 4.565 4.340 -0.008 0.000 0.235 448 L C 0.301 177.037 176.870 -0.223 0.000 1.344 448 L CA 0.507 55.238 54.840 -0.182 0.000 1.245 448 L CB -0.046 41.922 42.059 -0.151 0.000 1.556 448 L HN 0.368 nan 8.230 nan 0.000 0.423 449 D N -1.833 118.422 120.400 -0.242 0.000 2.472 449 D HA 0.209 4.844 4.640 -0.008 0.000 0.248 449 D C 0.332 176.490 176.300 -0.237 0.000 1.271 449 D CA -0.503 53.325 54.000 -0.286 0.000 0.888 449 D CB 0.661 41.294 40.800 -0.279 0.000 1.337 449 D HN -0.029 nan 8.370 nan 0.000 0.526 450 V N -0.927 118.891 119.914 -0.161 0.000 3.271 450 V HA 0.470 4.585 4.120 -0.008 0.000 0.327 450 V C -0.043 176.173 176.094 0.203 0.000 1.389 450 V CA -0.024 62.314 62.300 0.064 0.000 1.156 450 V CB -1.768 30.051 31.823 -0.007 0.000 1.103 450 V HN 0.662 nan 8.190 nan 0.000 0.453 451 H N -0.620 118.402 119.070 -0.080 0.000 3.238 451 H HA -0.069 4.483 4.556 -0.007 0.000 0.164 451 H C 1.392 176.691 175.328 -0.049 0.000 1.019 451 H CA 0.214 56.228 56.048 -0.057 0.000 1.302 451 H CB -1.368 28.427 29.762 0.055 0.000 1.863 451 H HN 0.422 nan 8.280 nan 0.000 0.304 452 A N 0.611 123.525 122.820 0.156 0.000 2.139 452 A HA 0.044 4.360 4.320 -0.008 0.000 0.221 452 A C 0.465 178.094 177.584 0.075 0.000 1.159 452 A CA 1.791 53.869 52.037 0.068 0.000 0.662 452 A CB -0.762 18.305 19.000 0.113 0.000 0.796 452 A HN 0.838 nan 8.150 nan 0.000 0.463 453 D N -3.280 117.221 120.400 0.170 0.000 7.535 453 D HA -0.123 4.512 4.640 -0.008 0.000 0.259 453 D C 0.041 176.380 176.300 0.066 0.000 2.071 453 D CA 1.471 55.547 54.000 0.126 0.000 1.897 453 D CB -0.313 40.518 40.800 0.052 0.000 0.821 453 D HN 0.583 nan 8.370 nan 0.000 0.521 454 K N 0.496 120.929 120.400 0.055 0.000 3.199 454 K HA 0.188 4.503 4.320 -0.008 0.000 0.457 454 K C 0.237 176.828 176.600 -0.016 0.000 0.694 454 K CA 0.015 56.306 56.287 0.007 0.000 0.634 454 K CB -0.797 31.696 32.500 -0.011 0.000 2.078 454 K HN 0.354 nan 8.250 nan 0.000 0.815 455 S N -0.589 115.079 115.700 -0.052 0.000 2.653 455 S HA 0.096 4.561 4.470 -0.008 0.000 0.259 455 S C 0.430 174.956 174.600 -0.123 0.000 1.076 455 S CA 0.534 58.696 58.200 -0.063 0.000 1.051 455 S CB 0.617 63.792 63.200 -0.041 0.000 0.994 455 S HN 0.439 nan 8.310 nan 0.000 0.552 456 T N 2.618 117.075 114.554 -0.161 0.000 2.897 456 T HA 0.050 4.395 4.350 -0.008 0.000 0.304 456 T C -0.482 173.934 174.700 -0.474 0.000 1.051 456 T CA 0.114 62.070 62.100 -0.241 0.000 1.132 456 T CB -0.509 68.229 68.868 -0.218 0.000 1.066 456 T HN 0.326 nan 8.240 nan 0.000 0.518 457 F N 6.934 126.611 119.950 -0.455 0.000 2.404 457 F HA 0.464 4.987 4.527 -0.007 0.000 0.358 457 F C -0.198 175.310 175.800 -0.487 0.000 1.120 457 F CA -0.643 57.077 58.000 -0.466 0.000 1.144 457 F CB 0.242 39.095 39.000 -0.245 0.000 1.133 457 F HN 0.804 nan 8.300 nan 0.000 0.495 458 H N 4.121 122.419 119.070 -1.285 0.000 2.865 458 H HA 0.411 4.963 4.556 -0.008 0.000 0.362 458 H C -1.083 173.449 175.328 -1.325 0.000 1.114 458 H CA -1.502 53.813 56.048 -1.222 0.000 1.208 458 H CB 0.643 30.054 29.762 -0.585 0.000 1.727 458 H HN 0.563 nan 8.280 nan 0.000 0.534 459 R N 2.306 122.279 120.500 -0.878 0.000 2.340 459 R HA 0.295 4.630 4.340 -0.008 0.000 0.300 459 R C -1.069 175.071 176.300 -0.267 0.000 1.069 459 R CA -0.497 55.292 56.100 -0.518 0.000 0.984 459 R CB 0.150 30.371 30.300 -0.132 0.000 1.003 459 R HN 0.807 nan 8.270 nan 0.000 0.459 460 F N 0.814 120.736 119.950 -0.046 0.000 2.523 460 F HA 0.251 4.773 4.527 -0.008 0.000 0.322 460 F C 0.292 176.094 175.800 0.003 0.000 1.361 460 F CA -1.310 56.679 58.000 -0.019 0.000 1.151 460 F CB 0.333 39.325 39.000 -0.014 0.000 1.391 460 F HN 0.472 nan 8.300 nan 0.000 0.566 461 D N 1.656 122.201 120.400 0.242 0.000 1.971 461 D HA -0.150 4.486 4.640 -0.008 0.000 0.253 461 D C 1.442 177.819 176.300 0.129 0.000 1.019 461 D CA 1.324 55.441 54.000 0.195 0.000 0.947 461 D CB 0.058 40.986 40.800 0.213 0.000 1.256 461 D HN 0.420 nan 8.370 nan 0.000 0.493 462 K N -1.780 118.679 120.400 0.099 0.000 2.948 462 K HA 0.042 4.357 4.320 -0.008 0.000 0.182 462 K C 2.098 178.533 176.600 -0.275 0.000 1.750 462 K CA -0.174 56.033 56.287 -0.133 0.000 1.390 462 K CB -0.533 31.798 32.500 -0.282 0.000 1.986 462 K HN 0.153 nan 8.250 nan 0.000 0.628 463 F N 2.759 122.688 119.950 -0.035 0.000 2.186 463 F HA 0.072 4.594 4.527 -0.008 0.000 0.299 463 F C 1.990 177.788 175.800 -0.004 0.000 1.090 463 F CA 1.601 59.562 58.000 -0.066 0.000 1.307 463 F CB -0.344 38.740 39.000 0.141 0.000 1.019 463 F HN 0.157 nan 8.300 nan 0.000 0.489 464 N N 0.390 119.238 118.700 0.246 0.000 2.216 464 N HA -0.120 4.615 4.740 -0.008 0.000 0.183 464 N C 1.787 177.358 175.510 0.102 0.000 1.017 464 N CA 0.555 53.718 53.050 0.188 0.000 0.861 464 N CB -0.273 38.308 38.487 0.156 0.000 0.986 464 N HN 0.229 nan 8.380 nan 0.000 0.428 465 L N 0.725 121.975 121.223 0.045 0.000 2.450 465 L HA -0.099 4.237 4.340 -0.008 0.000 0.224 465 L C 2.250 179.082 176.870 -0.063 0.000 1.149 465 L CA 0.979 55.815 54.840 -0.007 0.000 0.816 465 L CB 0.126 42.164 42.059 -0.035 0.000 0.932 465 L HN 0.122 nan 8.230 nan 0.000 0.449 466 K N -2.297 118.040 120.400 -0.106 0.000 2.603 466 K HA 0.044 4.359 4.320 -0.008 0.000 0.205 466 K C 1.667 178.296 176.600 0.048 0.000 1.500 466 K CA 0.265 56.473 56.287 -0.132 0.000 1.059 466 K CB 0.237 32.530 32.500 -0.346 0.000 1.416 466 K HN 0.192 nan 8.250 nan 0.000 0.562 467 Y N 1.041 121.387 120.300 0.078 0.000 2.365 467 Y HA 0.086 4.631 4.550 -0.008 0.000 0.293 467 Y C 1.050 177.086 175.900 0.225 0.000 1.119 467 Y CA 0.054 58.225 58.100 0.119 0.000 1.203 467 Y CB 0.351 38.890 38.460 0.132 0.000 1.026 467 Y HN 0.075 nan 8.280 nan 0.000 0.549 468 N N 1.978 120.894 118.700 0.360 0.000 2.444 468 N HA 0.028 4.763 4.740 -0.008 0.000 0.271 468 N C -1.845 173.822 175.510 0.262 0.000 1.069 468 N CA -1.489 51.738 53.050 0.295 0.000 0.965 468 N CB 1.184 39.780 38.487 0.182 0.000 1.092 468 N HN -0.068 nan 8.380 nan 0.000 0.476 469 P HA -0.039 nan 4.420 nan 0.000 0.218 469 P C 0.775 178.059 177.300 -0.026 0.000 1.152 469 P CA 0.453 63.547 63.100 -0.011 0.000 0.826 469 P CB 0.023 31.451 31.700 -0.453 0.000 0.790 470 C N -2.349 116.966 119.300 0.025 0.000 2.596 470 C HA 0.817 5.272 4.460 -0.008 0.000 0.372 470 C C 1.863 176.865 174.990 0.020 0.000 1.881 470 C CA 0.232 59.257 59.018 0.010 0.000 1.902 470 C CB -0.610 27.151 27.740 0.033 0.000 1.922 470 C HN 0.473 nan 8.230 nan 0.000 0.495 471 G N 0.723 109.542 108.800 0.032 0.000 2.361 471 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.294 471 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.294 471 G C -0.158 174.741 174.900 -0.002 0.000 1.004 471 G CA 1.199 46.335 45.100 0.059 0.000 0.870 471 G HN 1.068 nan 8.290 nan 0.000 0.510 472 Q N 0.083 119.854 119.800 -0.048 0.000 2.230 472 Q HA 0.651 4.987 4.340 -0.008 0.000 0.248 472 Q C 0.954 176.760 176.000 -0.324 0.000 0.915 472 Q CA 0.241 55.954 55.803 -0.150 0.000 0.900 472 Q CB 1.205 29.872 28.738 -0.119 0.000 1.229 472 Q HN 0.539 nan 8.270 nan 0.000 0.439 473 S N 2.092 117.410 115.700 -0.635 0.000 2.658 473 S HA 0.060 4.526 4.470 -0.008 0.000 0.249 473 S C 0.787 175.135 174.600 -0.420 0.000 1.363 473 S CA -0.020 57.702 58.200 -0.797 0.000 0.964 473 S CB 0.517 63.266 63.200 -0.752 0.000 0.973 473 S HN 0.637 nan 8.310 nan 0.000 0.588 474 R N 0.035 120.310 120.500 -0.375 0.000 2.048 474 R HA 0.235 4.570 4.340 -0.008 0.000 0.221 474 R C 2.286 178.375 176.300 -0.352 0.000 1.174 474 R CA 0.910 56.830 56.100 -0.300 0.000 0.971 474 R CB -1.782 28.366 30.300 -0.252 0.000 0.863 474 R HN 0.598 nan 8.270 nan 0.000 0.439 475 L N 1.196 122.167 121.223 -0.421 0.000 2.127 475 L HA -0.082 4.253 4.340 -0.008 0.000 0.211 475 L C 2.464 179.072 176.870 -0.436 0.000 1.089 475 L CA 1.553 56.051 54.840 -0.570 0.000 0.757 475 L CB -1.113 40.620 42.059 -0.543 0.000 0.899 475 L HN 0.251 nan 8.230 nan 0.000 0.434 476 R N 0.684 121.003 120.500 -0.303 0.000 2.096 476 R HA -0.194 4.141 4.340 -0.008 0.000 0.235 476 R C 2.194 178.401 176.300 -0.156 0.000 1.127 476 R CA 1.624 57.608 56.100 -0.195 0.000 0.968 476 R CB -0.144 30.030 30.300 -0.210 0.000 0.861 476 R HN 0.425 nan 8.270 nan 0.000 0.440 477 E N 0.071 120.154 120.200 -0.195 0.000 2.152 477 E HA -0.127 4.218 4.350 -0.008 0.000 0.192 477 E C 1.787 178.318 176.600 -0.114 0.000 0.983 477 E CA 1.107 57.419 56.400 -0.146 0.000 0.818 477 E CB 0.053 29.658 29.700 -0.158 0.000 0.758 477 E HN 0.464 nan 8.360 nan 0.000 0.467 478 I N -0.069 120.390 120.570 -0.184 0.000 2.188 478 I HA -0.182 3.983 4.170 -0.008 0.000 0.237 478 I C 1.716 177.917 176.117 0.140 0.000 1.073 478 I CA 0.724 61.935 61.300 -0.148 0.000 1.359 478 I CB -0.220 37.495 38.000 -0.475 0.000 1.083 478 I HN 0.098 nan 8.210 nan 0.000 0.412 479 F N 0.574 120.464 119.950 -0.099 0.000 2.569 479 F HA 0.173 4.695 4.527 -0.009 0.000 0.295 479 F C 1.577 177.414 175.800 0.061 0.000 1.115 479 F CA 0.598 58.612 58.000 0.024 0.000 1.450 479 F CB -0.650 38.370 39.000 0.034 0.000 1.107 479 F HN -0.019 nan 8.300 nan 0.000 0.563 480 L N -0.630 120.692 121.223 0.165 0.000 3.218 480 L HA 0.311 4.647 4.340 -0.008 0.000 0.279 480 L C 0.221 177.079 176.870 -0.020 0.000 1.287 480 L CA -0.008 54.871 54.840 0.064 0.000 1.024 480 L CB 0.115 42.187 42.059 0.022 0.000 1.409 480 L HN -0.256 nan 8.230 nan 0.000 0.580 481 K N 0.593 120.977 120.400 -0.027 0.000 2.522 481 K HA 0.350 4.665 4.320 -0.008 0.000 0.275 481 K C -0.261 176.215 176.600 -0.207 0.000 1.006 481 K CA -0.260 55.955 56.287 -0.121 0.000 0.890 481 K CB 2.281 34.720 32.500 -0.101 0.000 1.475 481 K HN 0.062 nan 8.250 nan 0.000 0.441 482 Q N -0.757 118.809 119.800 -0.390 0.000 2.471 482 Q HA 0.157 4.493 4.340 -0.008 0.000 0.241 482 Q C 0.197 176.010 176.000 -0.312 0.000 0.886 482 Q CA 0.489 55.931 55.803 -0.601 0.000 0.953 482 Q CB 0.039 27.919 28.738 -1.431 0.000 1.108 482 Q HN 0.429 nan 8.270 nan 0.000 0.575 483 D N 1.586 121.850 120.400 -0.227 0.000 3.008 483 D HA 0.051 4.686 4.640 -0.008 0.000 0.242 483 D C -0.396 175.848 176.300 -0.094 0.000 1.222 483 D CA -0.137 53.784 54.000 -0.133 0.000 0.883 483 D CB -0.460 40.260 40.800 -0.135 0.000 1.110 483 D HN 0.544 nan 8.370 nan 0.000 0.455 484 N N -1.502 117.157 118.700 -0.068 0.000 2.938 484 N HA 0.170 4.905 4.740 -0.008 0.000 0.335 484 N C 0.626 176.140 175.510 0.006 0.000 1.358 484 N CA -0.835 52.193 53.050 -0.037 0.000 0.812 484 N CB 0.557 39.025 38.487 -0.032 0.000 1.233 484 N HN -0.063 nan 8.380 nan 0.000 0.593 485 L N -0.002 121.235 121.223 0.023 0.000 1.993 485 L HA 0.159 4.495 4.340 -0.008 0.000 0.206 485 L C 1.661 178.591 176.870 0.101 0.000 1.074 485 L CA 1.124 55.997 54.840 0.056 0.000 0.746 485 L CB -0.640 41.449 42.059 0.049 0.000 0.896 485 L HN 0.688 nan 8.230 nan 0.000 0.435 486 I N 0.583 121.236 120.570 0.139 0.000 3.496 486 I HA -0.107 4.058 4.170 -0.008 0.000 0.301 486 I C 1.020 177.250 176.117 0.189 0.000 1.217 486 I CA 0.639 62.051 61.300 0.186 0.000 1.258 486 I CB -1.443 36.724 38.000 0.278 0.000 1.047 486 I HN 0.513 nan 8.210 nan 0.000 0.502 487 Q N 0.953 120.839 119.800 0.144 0.000 2.097 487 Q HA -0.312 4.023 4.340 -0.008 0.000 0.148 487 Q C 1.381 177.502 176.000 0.203 0.000 1.026 487 Q CA 1.673 57.568 55.803 0.154 0.000 1.406 487 Q CB -1.925 26.913 28.738 0.168 0.000 1.450 487 Q HN 0.724 nan 8.270 nan 0.000 0.882 488 G N -1.398 107.556 108.800 0.257 0.000 2.935 488 G HA2 -0.187 3.768 3.960 -0.008 0.000 0.213 488 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.213 488 G C 0.358 175.520 174.900 0.437 0.000 0.984 488 G CA 0.222 45.531 45.100 0.348 0.000 0.790 488 G HN 0.143 nan 8.290 nan 0.000 0.538 489 R N -0.669 120.023 120.500 0.320 0.000 2.330 489 R HA -0.187 4.148 4.340 -0.008 0.000 0.271 489 R C 1.676 178.025 176.300 0.081 0.000 1.206 489 R CA 2.302 58.499 56.100 0.162 0.000 1.032 489 R CB -0.313 30.037 30.300 0.083 0.000 0.881 489 R HN 0.502 nan 8.270 nan 0.000 0.489 490 F N -1.764 118.317 119.950 0.218 0.000 2.514 490 F HA -0.011 4.512 4.527 -0.008 0.000 0.281 490 F C 1.980 177.971 175.800 0.319 0.000 1.060 490 F CA -0.080 58.058 58.000 0.230 0.000 1.397 490 F CB -0.214 38.875 39.000 0.148 0.000 1.129 490 F HN -0.044 nan 8.300 nan 0.000 0.620 491 L N 0.462 121.974 121.223 0.482 0.000 1.973 491 L HA -0.030 4.306 4.340 -0.008 0.000 0.208 491 L C 2.299 179.434 176.870 0.441 0.000 1.073 491 L CA 2.332 57.408 54.840 0.393 0.000 0.746 491 L CB -1.621 40.598 42.059 0.266 0.000 0.891 491 L HN 0.275 nan 8.230 nan 0.000 0.433 492 G N -0.127 109.058 108.800 0.642 0.000 2.721 492 G HA2 -0.425 3.530 3.960 -0.008 0.000 0.218 492 G HA3 -0.425 3.530 3.960 -0.008 0.000 0.218 492 G C 1.360 176.317 174.900 0.095 0.000 1.265 492 G CA 1.115 46.434 45.100 0.365 0.000 0.796 492 G HN 0.633 nan 8.290 nan 0.000 0.620 493 E N -0.517 119.745 120.200 0.103 0.000 2.233 493 E HA -0.249 4.096 4.350 -0.008 0.000 0.210 493 E C 2.294 178.834 176.600 -0.100 0.000 1.046 493 E CA 1.406 57.823 56.400 0.030 0.000 0.844 493 E CB -0.169 29.593 29.700 0.104 0.000 0.741 493 E HN 0.357 nan 8.360 nan 0.000 0.465 494 I N 0.563 121.055 120.570 -0.130 0.000 2.277 494 I HA -0.170 3.995 4.170 -0.008 0.000 0.243 494 I C 2.137 178.133 176.117 -0.203 0.000 1.094 494 I CA 1.337 62.395 61.300 -0.403 0.000 1.393 494 I CB -1.154 36.648 38.000 -0.331 0.000 1.078 494 I HN 0.196 nan 8.210 nan 0.000 0.417 495 T N 1.089 115.567 114.554 -0.128 0.000 2.597 495 T HA -0.290 4.055 4.350 -0.008 0.000 0.267 495 T C 1.879 176.245 174.700 -0.556 0.000 1.053 495 T CA 2.251 64.159 62.100 -0.319 0.000 1.165 495 T CB -0.207 68.417 68.868 -0.408 0.000 0.863 495 T HN 0.084 nan 8.240 nan 0.000 0.427 496 K N 1.537 121.657 120.400 -0.467 0.000 2.013 496 K HA -0.219 4.096 4.320 -0.008 0.000 0.225 496 K C 2.357 178.866 176.600 -0.151 0.000 1.056 496 K CA 2.043 58.139 56.287 -0.318 0.000 0.971 496 K CB -0.566 31.831 32.500 -0.171 0.000 0.731 496 K HN 0.609 nan 8.250 nan 0.000 0.450 497 Q N -0.143 119.589 119.800 -0.113 0.000 2.561 497 Q HA -0.082 4.253 4.340 -0.008 0.000 0.217 497 Q C 1.814 177.785 176.000 -0.048 0.000 0.980 497 Q CA 1.061 56.839 55.803 -0.041 0.000 0.927 497 Q CB -0.122 28.621 28.738 0.008 0.000 0.980 497 Q HN 0.190 nan 8.270 nan 0.000 0.525 498 V N 0.536 120.417 119.914 -0.054 0.000 2.300 498 V HA -0.146 3.969 4.120 -0.008 0.000 0.241 498 V C 2.017 178.228 176.094 0.195 0.000 1.034 498 V CA 1.214 63.522 62.300 0.014 0.000 1.021 498 V CB -0.536 31.311 31.823 0.040 0.000 0.662 498 V HN 0.345 nan 8.190 nan 0.000 0.458 499 F N 1.106 121.034 119.950 -0.038 0.000 2.043 499 F HA -0.325 4.197 4.527 -0.008 0.000 0.297 499 F C 2.934 178.703 175.800 -0.052 0.000 1.118 499 F CA 1.630 59.605 58.000 -0.041 0.000 1.202 499 F CB -0.874 38.092 39.000 -0.057 0.000 0.965 499 F HN 0.380 nan 8.300 nan 0.000 0.482 500 S N 0.504 116.303 115.700 0.165 0.000 2.378 500 S HA -0.291 4.174 4.470 -0.008 0.000 0.229 500 S C 1.487 176.099 174.600 0.020 0.000 1.052 500 S CA 2.139 60.378 58.200 0.065 0.000 1.084 500 S CB -0.809 62.414 63.200 0.037 0.000 0.950 500 S HN 0.321 nan 8.310 nan 0.000 0.440 501 D N 0.934 121.336 120.400 0.003 0.000 2.264 501 D HA 0.074 4.709 4.640 -0.008 0.000 0.208 501 D C 1.753 178.032 176.300 -0.034 0.000 0.966 501 D CA 0.577 54.558 54.000 -0.032 0.000 0.864 501 D CB -0.420 40.336 40.800 -0.072 0.000 0.933 501 D HN 0.376 nan 8.370 nan 0.000 0.499 502 L N 1.012 122.233 121.223 -0.003 0.000 2.023 502 L HA -0.045 4.291 4.340 -0.008 0.000 0.205 502 L C 1.744 178.569 176.870 -0.075 0.000 1.073 502 L CA 1.690 56.513 54.840 -0.028 0.000 0.745 502 L CB -0.405 41.660 42.059 0.010 0.000 0.900 502 L HN -0.102 nan 8.230 nan 0.000 0.435 503 E N -0.623 119.540 120.200 -0.061 0.000 2.401 503 E HA -0.172 4.174 4.350 -0.008 0.000 0.199 503 E C 1.934 178.481 176.600 -0.088 0.000 1.023 503 E CA 0.561 56.914 56.400 -0.079 0.000 0.859 503 E CB -0.093 29.576 29.700 -0.050 0.000 0.780 503 E HN 0.640 nan 8.360 nan 0.000 0.523 504 A N 0.709 123.482 122.820 -0.078 0.000 1.821 504 A HA -0.109 4.206 4.320 -0.008 0.000 0.215 504 A C 2.185 179.688 177.584 -0.136 0.000 1.214 504 A CA 1.091 53.078 52.037 -0.084 0.000 0.608 504 A CB -0.577 18.386 19.000 -0.062 0.000 0.862 504 A HN 0.118 nan 8.150 nan 0.000 0.448 505 S N -0.696 114.920 115.700 -0.140 0.000 2.641 505 S HA -0.076 4.389 4.470 -0.008 0.000 0.239 505 S C 1.263 175.643 174.600 -0.367 0.000 0.972 505 S CA 1.325 59.413 58.200 -0.187 0.000 0.954 505 S CB -0.568 62.562 63.200 -0.118 0.000 0.767 505 S HN 0.587 nan 8.310 nan 0.000 0.539 506 K N -0.810 119.370 120.400 -0.367 0.000 6.037 506 K HA -0.354 3.961 4.320 -0.008 0.000 0.421 506 K C 0.557 176.869 176.600 -0.479 0.000 0.497 506 K CA 2.422 58.412 56.287 -0.496 0.000 1.749 506 K CB -1.357 30.686 32.500 -0.762 0.000 1.119 506 K HN 0.521 nan 8.250 nan 0.000 0.698 507 Y N 0.445 120.636 120.300 -0.181 0.000 2.500 507 Y HA 0.264 4.809 4.550 -0.007 0.000 0.270 507 Y C 0.544 176.207 175.900 -0.396 0.000 1.134 507 Y CA 0.075 57.990 58.100 -0.310 0.000 1.293 507 Y CB 0.206 38.471 38.460 -0.326 0.000 1.063 507 Y HN 0.105 nan 8.280 nan 0.000 0.534 508 Q N 0.659 120.342 119.800 -0.195 0.000 2.322 508 Q HA 0.380 4.715 4.340 -0.008 0.000 0.256 508 Q C -0.525 175.323 176.000 -0.254 0.000 0.960 508 Q CA 0.031 55.691 55.803 -0.237 0.000 0.934 508 Q CB 1.130 29.760 28.738 -0.181 0.000 1.200 508 Q HN 0.145 nan 8.270 nan 0.000 0.435 509 M N 1.124 120.539 119.600 -0.308 0.000 2.531 509 M HA 0.824 5.299 4.480 -0.008 0.000 0.262 509 M C -0.838 175.333 176.300 -0.215 0.000 1.168 509 M CA -0.658 54.494 55.300 -0.247 0.000 0.926 509 M CB 1.637 34.033 32.600 -0.340 0.000 1.445 509 M HN 0.597 nan 8.290 nan 0.000 0.531 510 A N 0.166 122.862 122.820 -0.206 0.000 2.488 510 A HA 0.559 4.875 4.320 -0.008 0.000 0.295 510 A C -1.262 176.018 177.584 -0.508 0.000 1.045 510 A CA -0.670 51.074 52.037 -0.490 0.000 0.703 510 A CB 0.925 19.361 19.000 -0.939 0.000 1.271 510 A HN 0.756 nan 8.150 nan 0.000 0.400 511 E N 2.285 122.226 120.200 -0.433 0.000 2.674 511 E HA 0.174 4.520 4.350 -0.008 0.000 0.240 511 E C -1.243 175.189 176.600 -0.281 0.000 1.213 511 E CA -0.187 56.019 56.400 -0.323 0.000 1.357 511 E CB 0.248 29.857 29.700 -0.152 0.000 1.467 511 E HN 0.682 nan 8.360 nan 0.000 0.448 512 Y N 0.885 121.046 120.300 -0.232 0.000 2.881 512 Y HA -0.093 4.453 4.550 -0.007 0.000 0.335 512 Y C 0.996 176.943 175.900 0.079 0.000 1.263 512 Y CA 0.056 58.092 58.100 -0.107 0.000 1.572 512 Y CB 0.259 38.557 38.460 -0.269 0.000 1.237 512 Y HN 0.108 nan 8.280 nan 0.000 0.568 513 R N 3.769 124.444 120.500 0.292 0.000 2.308 513 R HA 0.469 4.805 4.340 -0.008 0.000 0.305 513 R C -0.924 175.634 176.300 0.429 0.000 1.053 513 R CA -0.113 56.142 56.100 0.258 0.000 0.957 513 R CB 0.369 30.693 30.300 0.039 0.000 1.022 513 R HN 0.603 nan 8.270 nan 0.000 0.461 514 I N 2.003 122.813 120.570 0.400 0.000 2.545 514 I HA 0.298 4.463 4.170 -0.008 0.000 0.292 514 I C -0.254 175.943 176.117 0.135 0.000 1.040 514 I CA -0.622 60.898 61.300 0.366 0.000 1.068 514 I CB 2.330 40.608 38.000 0.462 0.000 1.251 514 I HN 0.713 nan 8.210 nan 0.000 0.424 515 S N 6.796 122.520 115.700 0.039 0.000 2.646 515 S HA 0.735 5.200 4.470 -0.008 0.000 0.276 515 S C -0.412 174.014 174.600 -0.291 0.000 1.222 515 S CA -0.702 57.374 58.200 -0.205 0.000 1.014 515 S CB 2.241 65.217 63.200 -0.373 0.000 0.991 515 S HN 0.485 nan 8.310 nan 0.000 0.533 516 I N 1.901 122.175 120.570 -0.493 0.000 2.622 516 I HA 0.125 4.290 4.170 -0.008 0.000 0.283 516 I C -0.944 174.982 176.117 -0.318 0.000 1.202 516 I CA -0.507 60.565 61.300 -0.381 0.000 1.075 516 I CB 1.530 39.109 38.000 -0.701 0.000 1.274 516 I HN 0.712 nan 8.210 nan 0.000 0.450 517 Y N 3.689 123.901 120.300 -0.148 0.000 2.395 517 Y HA 0.163 4.709 4.550 -0.008 0.000 0.293 517 Y C 1.965 177.774 175.900 -0.151 0.000 1.123 517 Y CA 0.537 58.601 58.100 -0.060 0.000 1.227 517 Y CB -0.214 38.213 38.460 -0.056 0.000 1.012 517 Y HN 0.751 nan 8.280 nan 0.000 0.552 518 G N 0.913 109.688 108.800 -0.043 0.000 2.225 518 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.264 518 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.264 518 G C 1.155 175.961 174.900 -0.157 0.000 1.060 518 G CA 0.601 45.644 45.100 -0.096 0.000 0.833 518 G HN 0.532 nan 8.290 nan 0.000 0.498 519 R N -1.005 119.345 120.500 -0.249 0.000 2.142 519 R HA 0.254 4.590 4.340 -0.008 0.000 0.204 519 R C 0.604 176.822 176.300 -0.137 0.000 1.059 519 R CA 0.464 56.389 56.100 -0.293 0.000 1.055 519 R CB 0.321 30.336 30.300 -0.476 0.000 0.976 519 R HN 0.313 nan 8.270 nan 0.000 0.483 520 K N 0.598 120.930 120.400 -0.113 0.000 2.292 520 K HA 0.260 4.575 4.320 -0.008 0.000 0.257 520 K C 0.007 176.602 176.600 -0.008 0.000 0.940 520 K CA -0.594 55.663 56.287 -0.050 0.000 0.811 520 K CB 2.055 34.522 32.500 -0.054 0.000 1.120 520 K HN -0.174 nan 8.250 nan 0.000 0.428 521 M N 1.692 121.314 119.600 0.037 0.000 2.260 521 M HA -0.193 4.282 4.480 -0.008 0.000 0.261 521 M C 1.397 177.775 176.300 0.131 0.000 1.066 521 M CA 1.892 57.250 55.300 0.097 0.000 1.082 521 M CB -0.290 32.376 32.600 0.111 0.000 1.388 521 M HN 0.710 nan 8.290 nan 0.000 0.419 522 S N -0.307 115.447 115.700 0.091 0.000 2.348 522 S HA -0.214 4.251 4.470 -0.008 0.000 0.221 522 S C 1.669 176.336 174.600 0.111 0.000 1.033 522 S CA 1.484 59.747 58.200 0.106 0.000 1.010 522 S CB -0.737 62.499 63.200 0.060 0.000 0.891 522 S HN 0.548 nan 8.310 nan 0.000 0.442 523 E N 0.633 120.852 120.200 0.032 0.000 2.335 523 E HA -0.311 4.034 4.350 -0.008 0.000 0.236 523 E C 1.572 178.189 176.600 0.027 0.000 1.103 523 E CA 2.248 58.633 56.400 -0.026 0.000 1.010 523 E CB -0.424 29.205 29.700 -0.119 0.000 0.859 523 E HN 0.641 nan 8.360 nan 0.000 0.473 524 W N 0.787 122.120 121.300 0.055 0.000 2.282 524 W HA -0.237 4.417 4.660 -0.010 0.000 0.325 524 W C 2.568 179.121 176.519 0.057 0.000 1.211 524 W CA 0.747 58.133 57.345 0.068 0.000 1.209 524 W CB -0.509 28.987 29.460 0.060 0.000 1.185 524 W HN 0.114 nan 8.180 nan 0.000 0.454 525 D N -0.188 120.449 120.400 0.394 0.000 2.133 525 D HA -0.291 4.344 4.640 -0.008 0.000 0.192 525 D C 1.889 178.287 176.300 0.163 0.000 1.001 525 D CA 2.214 56.374 54.000 0.266 0.000 0.844 525 D CB -0.481 40.487 40.800 0.280 0.000 0.944 525 D HN 0.111 nan 8.370 nan 0.000 0.447 526 Q N 0.573 120.459 119.800 0.142 0.000 2.096 526 Q HA -0.197 4.138 4.340 -0.008 0.000 0.208 526 Q C 2.130 178.173 176.000 0.073 0.000 0.993 526 Q CA 1.492 57.349 55.803 0.089 0.000 0.862 526 Q CB -0.674 28.099 28.738 0.058 0.000 0.915 526 Q HN 0.362 nan 8.270 nan 0.000 0.416 527 L N -0.100 121.151 121.223 0.046 0.000 2.044 527 L HA 0.157 4.492 4.340 -0.008 0.000 0.205 527 L C 2.167 178.947 176.870 -0.150 0.000 1.075 527 L CA 2.136 56.968 54.840 -0.013 0.000 0.747 527 L CB -1.374 40.646 42.059 -0.066 0.000 0.903 527 L HN 0.240 nan 8.230 nan 0.000 0.435 528 A N -0.038 122.632 122.820 -0.249 0.000 1.881 528 A HA -0.344 3.971 4.320 -0.008 0.000 0.219 528 A C 2.414 179.891 177.584 -0.178 0.000 1.215 528 A CA 3.160 54.959 52.037 -0.397 0.000 0.648 528 A CB -1.538 17.460 19.000 -0.003 0.000 0.832 528 A HN 0.715 nan 8.150 nan 0.000 0.455 529 S N -2.110 113.579 115.700 -0.018 0.000 2.419 529 S HA -0.233 4.232 4.470 -0.008 0.000 0.235 529 S C 1.569 176.185 174.600 0.028 0.000 1.019 529 S CA 1.446 59.663 58.200 0.028 0.000 0.982 529 S CB -0.713 62.525 63.200 0.064 0.000 0.789 529 S HN 0.802 nan 8.310 nan 0.000 0.490 530 W N 3.096 124.327 121.300 -0.116 0.000 2.381 530 W HA 0.001 4.655 4.660 -0.010 0.000 0.301 530 W C 1.656 178.116 176.519 -0.097 0.000 1.205 530 W CA 0.726 58.013 57.345 -0.097 0.000 1.285 530 W CB -0.336 29.051 29.460 -0.122 0.000 1.133 530 W HN 0.140 nan 8.180 nan 0.000 0.521 531 I N 0.489 120.811 120.570 -0.414 0.000 2.142 531 I HA -0.266 3.899 4.170 -0.008 0.000 0.240 531 I C 2.207 178.204 176.117 -0.200 0.000 1.078 531 I CA 1.642 62.654 61.300 -0.479 0.000 1.343 531 I CB -2.020 35.820 38.000 -0.266 0.000 1.046 531 I HN -0.087 nan 8.210 nan 0.000 0.405 532 V N 2.068 121.982 119.914 0.000 0.000 2.214 532 V HA -0.281 3.834 4.120 -0.008 0.000 0.244 532 V C 2.152 178.296 176.094 0.083 0.000 1.045 532 V CA 2.163 64.565 62.300 0.170 0.000 0.993 532 V CB -1.295 30.587 31.823 0.099 0.000 0.633 532 V HN 0.392 nan 8.190 nan 0.000 0.449 533 N N 0.963 119.663 118.700 0.000 0.000 2.573 533 N HA -0.198 4.537 4.740 -0.008 0.000 0.196 533 N C 1.182 176.670 175.510 -0.037 0.000 1.064 533 N CA 1.681 54.724 53.050 -0.011 0.000 0.922 533 N CB -0.607 37.880 38.487 0.001 0.000 0.947 533 N HN 0.661 nan 8.380 nan 0.000 0.450 534 N N 0.169 118.809 118.700 -0.100 0.000 2.171 534 N HA -0.040 4.695 4.740 -0.008 0.000 0.212 534 N C -0.914 174.555 175.510 -0.068 0.000 1.184 534 N CA -0.106 52.856 53.050 -0.147 0.000 0.888 534 N CB 0.511 38.766 38.487 -0.386 0.000 1.038 534 N HN 0.122 nan 8.380 nan 0.000 0.517 535 D N 1.116 121.567 120.400 0.085 0.000 2.737 535 D HA -0.224 4.412 4.640 -0.008 0.000 0.238 535 D C -1.013 175.247 176.300 -0.066 0.000 1.157 535 D CA 0.481 54.620 54.000 0.233 0.000 0.694 535 D CB -1.220 39.761 40.800 0.301 0.000 1.021 535 D HN 0.296 nan 8.370 nan 0.000 0.420 536 L N 2.233 123.359 121.223 -0.162 0.000 2.352 536 L HA 0.391 4.726 4.340 -0.008 0.000 0.272 536 L C -0.259 176.675 176.870 0.106 0.000 1.109 536 L CA -0.670 54.136 54.840 -0.058 0.000 0.952 536 L CB 0.324 42.261 42.059 -0.203 0.000 1.314 536 L HN 0.317 nan 8.230 nan 0.000 0.427 537 Y N 2.374 122.639 120.300 -0.058 0.000 2.482 537 Y HA 0.594 5.139 4.550 -0.008 0.000 0.334 537 Y C -1.001 174.872 175.900 -0.044 0.000 1.091 537 Y CA -0.620 57.403 58.100 -0.130 0.000 1.027 537 Y CB 2.104 40.193 38.460 -0.618 0.000 1.306 537 Y HN 0.276 nan 8.280 nan 0.000 0.446 538 S N 3.528 118.432 115.700 -1.326 0.000 2.556 538 S HA 0.262 4.728 4.470 -0.008 0.000 0.271 538 S C 0.202 174.122 174.600 -1.133 0.000 1.135 538 S CA -0.324 57.178 58.200 -1.163 0.000 0.858 538 S CB 1.815 64.506 63.200 -0.848 0.000 1.114 538 S HN 0.945 nan 8.310 nan 0.000 0.468 539 E N 1.965 121.799 120.200 -0.609 0.000 2.047 539 E HA -0.110 4.235 4.350 -0.008 0.000 0.191 539 E C 1.167 177.783 176.600 0.027 0.000 0.987 539 E CA 2.086 58.392 56.400 -0.158 0.000 0.799 539 E CB -0.036 29.662 29.700 -0.003 0.000 0.752 539 E HN 0.668 nan 8.360 nan 0.000 0.449 540 N N -0.274 118.387 118.700 -0.065 0.000 2.459 540 N HA -0.040 4.696 4.740 -0.008 0.000 0.181 540 N C -0.245 175.275 175.510 0.016 0.000 1.046 540 N CA 0.402 53.468 53.050 0.026 0.000 0.904 540 N CB 0.188 38.599 38.487 -0.127 0.000 0.964 540 N HN 0.006 nan 8.380 nan 0.000 0.444 541 V N 1.321 121.053 119.914 -0.304 0.000 2.581 541 V HA 0.539 4.655 4.120 -0.008 0.000 0.303 541 V C 0.254 176.017 176.094 -0.551 0.000 1.041 541 V CA -0.889 61.105 62.300 -0.510 0.000 0.907 541 V CB 2.005 33.286 31.823 -0.903 0.000 0.994 541 V HN 0.052 nan 8.190 nan 0.000 0.442 542 V N 0.546 120.050 119.914 -0.684 0.000 3.156 542 V HA 0.817 4.933 4.120 -0.008 0.000 0.310 542 V C -1.836 173.851 176.094 -0.679 0.000 1.234 542 V CA -1.011 60.928 62.300 -0.601 0.000 1.065 542 V CB 2.197 33.629 31.823 -0.650 0.000 1.088 542 V HN 0.822 nan 8.190 nan 0.000 0.451 543 W N -0.044 121.205 121.300 -0.086 0.000 3.033 543 W HA 0.872 5.528 4.660 -0.006 0.000 0.336 543 W C -1.371 175.150 176.519 0.004 0.000 1.173 543 W CA -0.636 56.722 57.345 0.022 0.000 1.185 543 W CB 1.718 31.239 29.460 0.101 0.000 1.425 543 W HN 0.508 nan 8.180 nan 0.000 0.536 544 L N 2.928 124.333 121.223 0.303 0.000 2.385 544 L HA 0.499 4.834 4.340 -0.008 0.000 0.273 544 L C -0.657 176.332 176.870 0.199 0.000 0.990 544 L CA -0.817 54.142 54.840 0.198 0.000 0.821 544 L CB 1.249 43.386 42.059 0.130 0.000 1.279 544 L HN 0.195 nan 8.230 nan 0.000 0.412 545 I N 2.792 123.436 120.570 0.123 0.000 2.371 545 I HA 0.253 4.418 4.170 -0.008 0.000 0.290 545 I C -0.006 175.897 176.117 -0.358 0.000 1.028 545 I CA -0.056 61.227 61.300 -0.028 0.000 1.345 545 I CB 1.323 39.379 38.000 0.092 0.000 1.407 545 I HN 0.638 nan 8.210 nan 0.000 0.501 546 Q N 7.212 126.840 119.800 -0.287 0.000 2.348 546 Q HA 0.553 4.889 4.340 -0.008 0.000 0.265 546 Q C -1.204 174.548 176.000 -0.413 0.000 0.998 546 Q CA -0.724 54.884 55.803 -0.324 0.000 0.831 546 Q CB 2.296 30.979 28.738 -0.092 0.000 1.251 546 Q HN 0.528 nan 8.270 nan 0.000 0.456 547 L N 4.036 124.997 121.223 -0.437 0.000 2.280 547 L HA 0.629 4.964 4.340 -0.008 0.000 0.287 547 L C -2.915 173.865 176.870 -0.149 0.000 1.023 547 L CA -1.912 52.774 54.840 -0.257 0.000 0.819 547 L CB 1.448 43.489 42.059 -0.030 0.000 1.212 547 L HN 0.528 nan 8.230 nan 0.000 0.420 548 P HA 0.271 nan 4.420 nan 0.000 0.276 548 P C -0.937 176.397 177.300 0.056 0.000 1.243 548 P CA -0.191 62.786 63.100 -0.206 0.000 0.768 548 P CB 0.476 32.070 31.700 -0.176 0.000 0.856 549 R N 3.294 123.765 120.500 -0.049 0.000 3.641 549 R HA 0.142 4.477 4.340 -0.008 0.000 0.189 549 R C 0.427 176.793 176.300 0.110 0.000 1.706 549 R CA 0.343 56.403 56.100 -0.066 0.000 1.311 549 R CB -0.839 28.976 30.300 -0.809 0.000 1.330 549 R HN 0.502 nan 8.270 nan 0.000 0.727 550 L N 1.033 122.380 121.223 0.207 0.000 3.066 550 L HA 0.127 4.462 4.340 -0.008 0.000 0.265 550 L C 1.115 177.889 176.870 -0.160 0.000 1.232 550 L CA -0.283 54.520 54.840 -0.062 0.000 1.031 550 L CB -0.209 41.643 42.059 -0.345 0.000 1.379 550 L HN 0.523 nan 8.230 nan 0.000 0.563 551 Y N 3.143 123.578 120.300 0.224 0.000 2.096 551 Y HA -0.408 4.137 4.550 -0.008 0.000 0.278 551 Y C 2.484 178.507 175.900 0.205 0.000 1.192 551 Y CA 2.534 60.852 58.100 0.363 0.000 1.143 551 Y CB -0.182 38.581 38.460 0.505 0.000 0.963 551 Y HN 0.554 nan 8.280 nan 0.000 0.505 552 N N 0.854 119.644 118.700 0.149 0.000 2.258 552 N HA -0.252 4.484 4.740 -0.008 0.000 0.187 552 N C 1.745 177.176 175.510 -0.132 0.000 1.012 552 N CA 2.238 55.278 53.050 -0.016 0.000 0.870 552 N CB -0.942 37.678 38.487 0.221 0.000 0.977 552 N HN 0.617 nan 8.380 nan 0.000 0.434 553 I N -0.122 120.338 120.570 -0.183 0.000 2.339 553 I HA -0.155 4.010 4.170 -0.008 0.000 0.245 553 I C 1.438 177.496 176.117 -0.097 0.000 1.096 553 I CA 0.745 61.944 61.300 -0.167 0.000 1.408 553 I CB -0.364 37.486 38.000 -0.250 0.000 1.092 553 I HN 0.001 nan 8.210 nan 0.000 0.423 554 Y N 0.268 120.555 120.300 -0.023 0.000 2.716 554 Y HA -0.108 4.438 4.550 -0.007 0.000 0.302 554 Y C 2.065 177.874 175.900 -0.152 0.000 1.160 554 Y CA 0.159 58.236 58.100 -0.039 0.000 1.362 554 Y CB -0.112 38.375 38.460 0.045 0.000 0.988 554 Y HN 0.031 nan 8.280 nan 0.000 0.546 555 K N -0.004 120.286 120.400 -0.184 0.000 2.387 555 K HA 0.024 4.339 4.320 -0.008 0.000 0.203 555 K C -0.027 176.505 176.600 -0.114 0.000 1.030 555 K CA 0.323 56.465 56.287 -0.241 0.000 1.099 555 K CB 0.462 32.610 32.500 -0.586 0.000 0.863 555 K HN 0.298 nan 8.250 nan 0.000 0.529 556 D N -0.202 120.162 120.400 -0.060 0.000 2.615 556 D HA 0.109 4.745 4.640 -0.008 0.000 0.259 556 D C 1.440 177.741 176.300 0.003 0.000 0.999 556 D CA 0.395 54.379 54.000 -0.026 0.000 0.938 556 D CB 0.399 41.193 40.800 -0.010 0.000 1.121 556 D HN -0.007 nan 8.370 nan 0.000 0.487 557 M N 0.105 119.721 119.600 0.026 0.000 2.763 557 M HA 0.096 4.571 4.480 -0.008 0.000 0.244 557 M C 1.500 177.823 176.300 0.038 0.000 1.065 557 M CA 1.056 56.383 55.300 0.046 0.000 1.070 557 M CB -0.400 32.253 32.600 0.088 0.000 1.494 557 M HN 0.272 nan 8.290 nan 0.000 0.546 558 G N 1.722 110.537 108.800 0.025 0.000 2.262 558 G HA2 -0.325 3.631 3.960 -0.008 0.000 0.269 558 G HA3 -0.325 3.631 3.960 -0.008 0.000 0.269 558 G C 0.849 175.770 174.900 0.035 0.000 0.984 558 G CA 0.878 45.992 45.100 0.025 0.000 0.649 558 G HN 0.630 nan 8.290 nan 0.000 0.548 559 I N -0.197 120.399 120.570 0.042 0.000 3.241 559 I HA 0.387 4.552 4.170 -0.008 0.000 0.280 559 I C 0.554 176.695 176.117 0.040 0.000 1.320 559 I CA 0.477 61.796 61.300 0.032 0.000 1.413 559 I CB -0.015 37.995 38.000 0.016 0.000 1.060 559 I HN 0.124 nan 8.210 nan 0.000 0.500 560 V N -0.894 119.061 119.914 0.069 0.000 3.147 560 V HA 0.190 4.305 4.120 -0.008 0.000 0.299 560 V C 0.647 176.818 176.094 0.128 0.000 1.302 560 V CA 0.092 62.456 62.300 0.108 0.000 1.015 560 V CB 2.167 34.088 31.823 0.164 0.000 1.086 560 V HN 0.233 nan 8.190 nan 0.000 0.437 561 T N 0.083 114.734 114.554 0.161 0.000 2.964 561 T HA 0.342 4.687 4.350 -0.008 0.000 0.249 561 T C 0.353 175.211 174.700 0.263 0.000 1.000 561 T CA 0.781 62.980 62.100 0.165 0.000 0.992 561 T CB 0.167 69.100 68.868 0.110 0.000 1.087 561 T HN 1.458 nan 8.240 nan 0.000 0.489 562 S N -0.719 115.179 115.700 0.330 0.000 2.535 562 S HA 0.455 4.920 4.470 -0.008 0.000 0.272 562 S C 0.255 175.085 174.600 0.384 0.000 1.149 562 S CA -0.603 57.833 58.200 0.393 0.000 0.888 562 S CB 0.532 63.881 63.200 0.248 0.000 1.110 562 S HN 0.162 nan 8.310 nan 0.000 0.463 563 F N 2.377 122.398 119.950 0.118 0.000 2.079 563 F HA -0.349 4.174 4.527 -0.007 0.000 0.296 563 F C 2.625 178.413 175.800 -0.021 0.000 1.084 563 F CA 2.719 60.627 58.000 -0.153 0.000 1.236 563 F CB -0.147 38.566 39.000 -0.477 0.000 0.984 563 F HN 0.915 nan 8.300 nan 0.000 0.488 564 Q N 1.207 120.978 119.800 -0.049 0.000 2.103 564 Q HA -0.333 4.003 4.340 -0.008 0.000 0.213 564 Q C 1.742 177.665 176.000 -0.128 0.000 1.008 564 Q CA 2.539 58.270 55.803 -0.121 0.000 0.879 564 Q CB -0.813 27.928 28.738 0.005 0.000 0.946 564 Q HN 0.500 nan 8.270 nan 0.000 0.413 565 N N -0.100 118.587 118.700 -0.023 0.000 2.182 565 N HA -0.189 4.546 4.740 -0.008 0.000 0.192 565 N C 1.706 177.193 175.510 -0.038 0.000 1.007 565 N CA 1.886 54.940 53.050 0.007 0.000 0.873 565 N CB -0.338 38.192 38.487 0.073 0.000 0.998 565 N HN 0.520 nan 8.380 nan 0.000 0.436 566 I N 0.275 120.769 120.570 -0.126 0.000 2.333 566 I HA -0.140 4.025 4.170 -0.008 0.000 0.246 566 I C 2.116 178.144 176.117 -0.148 0.000 1.106 566 I CA 0.745 61.960 61.300 -0.142 0.000 1.411 566 I CB -0.654 37.237 38.000 -0.182 0.000 1.082 566 I HN -0.006 nan 8.210 nan 0.000 0.420 567 L N 0.979 122.070 121.223 -0.221 0.000 2.131 567 L HA -0.201 4.135 4.340 -0.008 0.000 0.210 567 L C 2.185 179.125 176.870 0.116 0.000 1.092 567 L CA 1.228 56.093 54.840 0.041 0.000 0.759 567 L CB -0.728 41.323 42.059 -0.014 0.000 0.903 567 L HN 0.256 nan 8.230 nan 0.000 0.435 568 D N 0.149 120.563 120.400 0.023 0.000 2.149 568 D HA -0.129 4.506 4.640 -0.008 0.000 0.201 568 D C 1.663 178.005 176.300 0.070 0.000 0.972 568 D CA 1.140 55.172 54.000 0.053 0.000 0.835 568 D CB -0.226 40.593 40.800 0.032 0.000 0.966 568 D HN 0.383 nan 8.370 nan 0.000 0.476 569 N N 0.118 118.838 118.700 0.034 0.000 2.515 569 N HA 0.025 4.760 4.740 -0.008 0.000 0.185 569 N C 1.684 177.253 175.510 0.098 0.000 1.109 569 N CA 0.337 53.418 53.050 0.051 0.000 0.903 569 N CB 0.313 38.793 38.487 -0.012 0.000 0.969 569 N HN 0.394 nan 8.380 nan 0.000 0.450 570 I N -5.508 115.097 120.570 0.059 0.000 4.607 570 I HA 0.240 4.405 4.170 -0.008 0.000 0.324 570 I C -0.029 176.120 176.117 0.054 0.000 1.279 570 I CA 0.113 61.528 61.300 0.191 0.000 1.286 570 I CB 0.113 37.996 38.000 -0.195 0.000 1.265 570 I HN -0.163 nan 8.210 nan 0.000 0.446 571 F N 2.304 122.400 119.950 0.244 0.000 2.819 571 F HA 0.489 5.012 4.527 -0.007 0.000 0.294 571 F C 1.213 177.082 175.800 0.116 0.000 1.166 571 F CA 0.071 58.169 58.000 0.163 0.000 1.374 571 F CB 0.425 39.472 39.000 0.078 0.000 0.956 571 F HN 0.004 nan 8.300 nan 0.000 0.509 572 I N -1.691 118.987 120.570 0.181 0.000 4.787 572 I HA 0.053 4.219 4.170 -0.008 0.000 0.309 572 I C -1.287 174.876 176.117 0.076 0.000 1.169 572 I CA -0.164 61.185 61.300 0.082 0.000 1.360 572 I CB -0.717 37.348 38.000 0.109 0.000 1.591 572 I HN -0.172 nan 8.210 nan 0.000 0.480 573 P HA -0.065 nan 4.420 nan 0.000 0.223 573 P C -0.376 176.676 177.300 -0.412 0.000 1.144 573 P CA 1.311 64.348 63.100 -0.105 0.000 0.783 573 P CB -0.066 31.771 31.700 0.229 0.000 0.771 574 L N -6.271 114.748 121.223 -0.340 0.000 2.362 574 L HA 0.623 4.959 4.340 -0.008 0.000 0.275 574 L C 0.375 177.193 176.870 -0.086 0.000 0.998 574 L CA -0.593 54.020 54.840 -0.378 0.000 0.820 574 L CB 0.832 42.502 42.059 -0.647 0.000 1.270 574 L HN -0.110 nan 8.230 nan 0.000 0.415 575 F N -0.728 119.067 119.950 -0.259 0.000 2.156 575 F HA -0.240 4.282 4.527 -0.009 0.000 0.661 575 F C 1.890 177.703 175.800 0.022 0.000 0.489 575 F CA 1.313 59.089 58.000 -0.373 0.000 1.659 575 F CB -0.413 38.060 39.000 -0.878 0.000 2.448 575 F HN 0.625 nan 8.300 nan 0.000 0.259 576 E N 1.057 121.523 120.200 0.443 0.000 2.051 576 E HA -0.117 4.228 4.350 -0.008 0.000 0.192 576 E C 1.998 178.789 176.600 0.318 0.000 0.991 576 E CA 1.398 58.172 56.400 0.624 0.000 0.799 576 E CB -0.224 29.700 29.700 0.375 0.000 0.748 576 E HN 0.468 nan 8.360 nan 0.000 0.449 577 A N 0.074 122.921 122.820 0.045 0.000 2.121 577 A HA -0.145 4.170 4.320 -0.008 0.000 0.218 577 A C 2.221 179.826 177.584 0.035 0.000 1.154 577 A CA 1.857 53.907 52.037 0.021 0.000 0.679 577 A CB -0.722 18.234 19.000 -0.073 0.000 0.795 577 A HN 0.469 nan 8.150 nan 0.000 0.458 578 T N -3.808 110.799 114.554 0.089 0.000 2.939 578 T HA 0.010 4.355 4.350 -0.008 0.000 0.254 578 T C 1.714 176.482 174.700 0.113 0.000 1.041 578 T CA 1.042 63.201 62.100 0.098 0.000 1.142 578 T CB -0.644 68.191 68.868 -0.056 0.000 0.874 578 T HN -0.005 nan 8.240 nan 0.000 0.452 579 V N 2.397 122.426 119.914 0.191 0.000 2.216 579 V HA -0.054 4.061 4.120 -0.008 0.000 0.243 579 V C 1.230 177.360 176.094 0.061 0.000 1.044 579 V CA 2.079 64.465 62.300 0.144 0.000 0.995 579 V CB -0.530 31.434 31.823 0.235 0.000 0.633 579 V HN 0.595 nan 8.190 nan 0.000 0.446 580 D N -0.699 119.753 120.400 0.087 0.000 2.493 580 D HA 0.251 4.886 4.640 -0.008 0.000 0.235 580 D C -1.704 174.579 176.300 -0.028 0.000 1.117 580 D CA -1.980 52.039 54.000 0.032 0.000 0.930 580 D CB 1.482 42.313 40.800 0.052 0.000 1.010 580 D HN 0.073 nan 8.370 nan 0.000 0.514 581 P HA -0.206 nan 4.420 nan 0.000 0.218 581 P C 0.646 177.791 177.300 -0.259 0.000 1.165 581 P CA 1.166 64.014 63.100 -0.420 0.000 0.922 581 P CB 0.210 31.760 31.700 -0.250 0.000 0.794 582 D N -1.398 118.934 120.400 -0.113 0.000 2.378 582 D HA -0.083 4.553 4.640 -0.008 0.000 0.222 582 D C 1.841 178.107 176.300 -0.056 0.000 0.980 582 D CA 1.145 55.108 54.000 -0.061 0.000 0.907 582 D CB -0.444 40.339 40.800 -0.028 0.000 0.899 582 D HN 0.299 nan 8.370 nan 0.000 0.527 583 S N -0.579 115.094 115.700 -0.046 0.000 2.496 583 S HA -0.094 4.372 4.470 -0.008 0.000 0.224 583 S C 0.963 175.384 174.600 -0.299 0.000 0.996 583 S CA 0.409 58.547 58.200 -0.104 0.000 0.927 583 S CB 0.013 63.210 63.200 -0.005 0.000 0.774 583 S HN 0.280 nan 8.310 nan 0.000 0.524 584 H N 1.751 120.799 119.070 -0.037 0.000 2.712 584 H HA 0.376 4.928 4.556 -0.006 0.000 0.226 584 H C -2.776 172.526 175.328 -0.043 0.000 1.422 584 H CA -1.465 54.574 56.048 -0.015 0.000 1.270 584 H CB 0.856 30.619 29.762 0.003 0.000 1.891 584 H HN 0.428 nan 8.280 nan 0.000 0.518 585 P HA -0.088 nan 4.420 nan 0.000 0.281 585 P C 0.275 177.638 177.300 0.106 0.000 1.274 585 P CA 0.010 63.132 63.100 0.037 0.000 0.794 585 P CB 0.711 32.432 31.700 0.034 0.000 1.201 586 Q N -2.199 117.676 119.800 0.124 0.000 2.260 586 Q HA -0.204 4.132 4.340 -0.008 0.000 0.298 586 Q C 0.589 176.704 176.000 0.191 0.000 1.123 586 Q CA 1.285 57.175 55.803 0.146 0.000 0.953 586 Q CB -2.037 26.755 28.738 0.088 0.000 1.297 586 Q HN 0.426 nan 8.270 nan 0.000 0.532 587 L N -2.642 118.722 121.223 0.236 0.000 2.600 587 L HA 0.135 4.471 4.340 -0.008 0.000 0.213 587 L C 1.885 178.966 176.870 0.353 0.000 1.045 587 L CA 1.251 56.262 54.840 0.285 0.000 0.863 587 L CB -0.456 41.742 42.059 0.232 0.000 1.189 587 L HN 0.520 nan 8.230 nan 0.000 0.484 588 H N -0.025 119.132 119.070 0.144 0.000 2.256 588 H HA -0.154 4.397 4.556 -0.008 0.000 0.299 588 H C 2.229 177.631 175.328 0.124 0.000 1.071 588 H CA 2.248 58.352 56.048 0.093 0.000 1.280 588 H CB 0.288 30.088 29.762 0.064 0.000 1.370 588 H HN 0.273 nan 8.280 nan 0.000 0.490 589 V N 0.497 120.578 119.914 0.280 0.000 2.764 589 V HA -0.260 3.855 4.120 -0.008 0.000 0.261 589 V C 1.794 178.079 176.094 0.319 0.000 1.108 589 V CA 1.943 64.382 62.300 0.233 0.000 1.129 589 V CB -1.089 30.845 31.823 0.185 0.000 0.701 589 V HN 0.401 nan 8.190 nan 0.000 0.495 590 F N 0.136 120.178 119.950 0.153 0.000 2.164 590 F HA 0.148 4.671 4.527 -0.006 0.000 0.287 590 F C 1.984 177.849 175.800 0.108 0.000 1.086 590 F CA 1.466 59.543 58.000 0.129 0.000 1.249 590 F CB -0.006 39.057 39.000 0.105 0.000 1.059 590 F HN 0.100 nan 8.300 nan 0.000 0.490 591 L N 1.601 122.765 121.223 -0.099 0.000 2.450 591 L HA -0.236 4.099 4.340 -0.008 0.000 0.225 591 L C 1.929 178.694 176.870 -0.176 0.000 1.145 591 L CA 1.430 56.127 54.840 -0.239 0.000 0.801 591 L CB -0.847 41.129 42.059 -0.138 0.000 0.924 591 L HN 0.338 nan 8.230 nan 0.000 0.447 592 K N -0.720 119.624 120.400 -0.093 0.000 2.476 592 K HA -0.066 4.249 4.320 -0.008 0.000 0.196 592 K C 1.358 177.954 176.600 -0.007 0.000 1.025 592 K CA 0.400 56.650 56.287 -0.061 0.000 1.138 592 K CB 0.359 32.839 32.500 -0.033 0.000 0.860 592 K HN 0.153 nan 8.250 nan 0.000 0.515 593 Q N 0.336 120.116 119.800 -0.033 0.000 2.143 593 Q HA 0.212 4.547 4.340 -0.008 0.000 0.242 593 Q C -0.490 175.515 176.000 0.008 0.000 0.790 593 Q CA -0.028 55.812 55.803 0.061 0.000 0.954 593 Q CB 1.318 30.195 28.738 0.232 0.000 1.155 593 Q HN 0.118 nan 8.270 nan 0.000 0.474 594 V N 1.223 121.025 119.914 -0.186 0.000 2.732 594 V HA 0.182 4.297 4.120 -0.008 0.000 0.297 594 V C 0.943 177.001 176.094 -0.059 0.000 1.060 594 V CA 0.464 62.683 62.300 -0.136 0.000 1.038 594 V CB 1.567 33.242 31.823 -0.246 0.000 1.003 594 V HN 0.246 nan 8.190 nan 0.000 0.481 595 V N 0.896 120.805 119.914 -0.010 0.000 3.497 595 V HA 0.758 4.874 4.120 -0.008 0.000 0.272 595 V C 0.436 176.540 176.094 0.017 0.000 1.474 595 V CA 0.819 63.099 62.300 -0.033 0.000 1.025 595 V CB 0.422 32.188 31.823 -0.095 0.000 0.820 595 V HN 1.049 nan 8.190 nan 0.000 0.437 596 G N -0.207 108.644 108.800 0.085 0.000 2.579 596 G HA2 0.492 4.447 3.960 -0.008 0.000 0.292 596 G HA3 0.492 4.447 3.960 -0.008 0.000 0.292 596 G C -2.125 172.926 174.900 0.252 0.000 1.484 596 G CA -0.572 44.618 45.100 0.149 0.000 0.813 596 G HN 0.223 nan 8.290 nan 0.000 0.515 597 F N 2.144 122.178 119.950 0.140 0.000 2.334 597 F HA 0.535 5.057 4.527 -0.008 0.000 0.367 597 F C -0.505 175.402 175.800 0.178 0.000 1.115 597 F CA -1.060 57.046 58.000 0.178 0.000 1.116 597 F CB 1.446 40.569 39.000 0.206 0.000 1.230 597 F HN 0.290 nan 8.300 nan 0.000 0.484 598 D N 7.264 127.682 120.400 0.031 0.000 2.233 598 D HA 0.318 4.954 4.640 -0.008 0.000 0.240 598 D C -0.936 175.347 176.300 -0.028 0.000 1.074 598 D CA -0.264 53.809 54.000 0.123 0.000 0.838 598 D CB 1.173 42.067 40.800 0.157 0.000 1.124 598 D HN 0.630 nan 8.370 nan 0.000 0.475 599 L N 1.642 122.958 121.223 0.155 0.000 2.334 599 L HA 0.848 5.184 4.340 -0.008 0.000 0.276 599 L C -0.078 176.819 176.870 0.046 0.000 1.014 599 L CA -0.907 53.992 54.840 0.098 0.000 0.815 599 L CB 1.541 43.781 42.059 0.302 0.000 1.268 599 L HN 0.182 nan 8.230 nan 0.000 0.428 600 V N -1.386 118.433 119.914 -0.158 0.000 3.087 600 V HA 0.839 4.954 4.120 -0.008 0.000 0.311 600 V C -0.990 174.926 176.094 -0.297 0.000 1.333 600 V CA -0.405 61.725 62.300 -0.282 0.000 1.054 600 V CB 1.570 32.967 31.823 -0.710 0.000 1.123 600 V HN 1.043 nan 8.190 nan 0.000 0.473 601 D N -1.190 119.111 120.400 -0.164 0.000 10.430 601 D HA -0.037 4.598 4.640 -0.008 0.000 0.315 601 D C -1.214 175.192 176.300 0.177 0.000 3.126 601 D CA 0.216 54.321 54.000 0.176 0.000 2.761 601 D CB -0.279 40.539 40.800 0.031 0.000 1.331 601 D HN 1.169 nan 8.370 nan 0.000 0.955 602 D N 1.506 121.841 120.400 -0.108 0.000 2.660 602 D HA -0.083 4.552 4.640 -0.008 0.000 0.253 602 D C 1.124 177.304 176.300 -0.200 0.000 1.256 602 D CA 0.654 54.271 54.000 -0.637 0.000 0.914 602 D CB 0.542 40.842 40.800 -0.833 0.000 1.137 602 D HN 0.304 nan 8.370 nan 0.000 0.542 603 E N 1.843 121.977 120.200 -0.109 0.000 2.204 603 E HA -0.160 4.185 4.350 -0.008 0.000 0.195 603 E C 1.740 178.323 176.600 -0.028 0.000 0.990 603 E CA 1.070 57.427 56.400 -0.071 0.000 0.821 603 E CB 0.062 29.695 29.700 -0.111 0.000 0.750 603 E HN 0.586 nan 8.360 nan 0.000 0.477 604 S N 0.545 116.227 115.700 -0.029 0.000 2.522 604 S HA 0.004 4.470 4.470 -0.008 0.000 0.227 604 S C 0.809 175.407 174.600 -0.003 0.000 0.986 604 S CA 0.027 58.228 58.200 0.003 0.000 0.929 604 S CB -0.087 63.152 63.200 0.065 0.000 0.769 604 S HN 0.026 nan 8.310 nan 0.000 0.529 605 K N 2.863 123.251 120.400 -0.020 0.000 2.524 605 K HA 0.158 4.474 4.320 -0.008 0.000 0.279 605 K C -2.513 174.098 176.600 0.018 0.000 0.993 605 K CA -1.010 55.275 56.287 -0.003 0.000 1.030 605 K CB -0.193 32.307 32.500 0.000 0.000 0.891 605 K HN 0.220 nan 8.250 nan 0.000 0.488 606 P HA -0.005 nan 4.420 nan 0.000 0.272 606 P C -1.097 176.220 177.300 0.028 0.000 1.240 606 P CA -0.149 62.959 63.100 0.013 0.000 0.791 606 P CB 0.554 32.250 31.700 -0.006 0.000 0.978 607 E N -0.921 119.300 120.200 0.034 0.000 2.380 607 E HA 0.423 4.769 4.350 -0.008 0.000 0.281 607 E C -1.258 175.374 176.600 0.054 0.000 0.999 607 E CA -1.186 55.249 56.400 0.058 0.000 0.800 607 E CB 0.868 30.636 29.700 0.113 0.000 1.228 607 E HN 0.007 nan 8.360 nan 0.000 0.436 608 R N 1.651 122.188 120.500 0.061 0.000 2.272 608 R HA 0.225 4.561 4.340 -0.008 0.000 0.334 608 R C -0.107 176.247 176.300 0.090 0.000 1.117 608 R CA -0.278 55.861 56.100 0.065 0.000 0.966 608 R CB 0.392 30.737 30.300 0.075 0.000 1.049 608 R HN 0.359 nan 8.270 nan 0.000 0.477 609 R N 5.528 126.071 120.500 0.071 0.000 2.457 609 R HA 0.043 4.378 4.340 -0.008 0.000 0.335 609 R C -1.607 174.719 176.300 0.044 0.000 1.003 609 R CA -1.150 54.988 56.100 0.063 0.000 1.003 609 R CB 0.255 30.576 30.300 0.034 0.000 0.950 609 R HN 0.454 nan 8.270 nan 0.000 0.428 610 P HA -0.178 nan 4.420 nan 0.000 0.267 610 P C -0.122 177.146 177.300 -0.053 0.000 1.158 610 P CA 0.437 63.496 63.100 -0.067 0.000 0.756 610 P CB 0.744 32.236 31.700 -0.345 0.000 0.766 611 T N 0.947 115.501 114.554 -0.001 0.000 2.946 611 T HA 0.197 4.543 4.350 -0.008 0.000 0.295 611 T C 1.490 176.124 174.700 -0.109 0.000 1.143 611 T CA -0.248 61.825 62.100 -0.045 0.000 0.944 611 T CB 0.439 69.266 68.868 -0.068 0.000 1.800 611 T HN 0.431 nan 8.240 nan 0.000 0.590 612 K N 0.178 120.404 120.400 -0.290 0.000 2.161 612 K HA 0.047 4.363 4.320 -0.008 0.000 0.205 612 K C 0.846 177.458 176.600 0.021 0.000 1.035 612 K CA 0.817 57.032 56.287 -0.121 0.000 0.970 612 K CB -1.378 30.969 32.500 -0.254 0.000 0.866 612 K HN 0.806 nan 8.250 nan 0.000 0.461 613 H N 1.144 120.295 119.070 0.135 0.000 3.291 613 H HA 0.456 5.008 4.556 -0.008 0.000 0.256 613 H C -0.552 174.903 175.328 0.213 0.000 1.315 613 H CA -0.393 55.741 56.048 0.143 0.000 1.521 613 H CB -0.415 29.408 29.762 0.100 0.000 1.621 613 H HN -0.020 nan 8.280 nan 0.000 0.498 614 M N 4.098 123.930 119.600 0.387 0.000 2.181 614 M HA 0.370 4.845 4.480 -0.008 0.000 0.323 614 M C -2.476 174.092 176.300 0.446 0.000 1.004 614 M CA -2.754 52.833 55.300 0.478 0.000 0.941 614 M CB 1.482 34.506 32.600 0.706 0.000 1.579 614 M HN 0.318 nan 8.290 nan 0.000 0.427 615 P HA -0.017 nan 4.420 nan 0.000 0.259 615 P C -0.471 177.105 177.300 0.461 0.000 1.155 615 P CA 0.325 63.681 63.100 0.427 0.000 0.759 615 P CB -0.014 31.973 31.700 0.478 0.000 0.753 616 T N 2.437 117.180 114.554 0.315 0.000 2.724 616 T HA 0.054 4.399 4.350 -0.008 0.000 0.324 616 T C -1.233 173.619 174.700 0.252 0.000 1.071 616 T CA -0.939 61.310 62.100 0.248 0.000 1.061 616 T CB -0.133 68.837 68.868 0.169 0.000 0.990 616 T HN 0.274 nan 8.240 nan 0.000 0.543 617 P HA 0.016 nan 4.420 nan 0.000 0.220 617 P C 0.837 178.253 177.300 0.194 0.000 1.148 617 P CA 1.151 64.292 63.100 0.069 0.000 0.803 617 P CB -0.192 31.331 31.700 -0.295 0.000 0.782 618 A N -0.855 122.053 122.820 0.146 0.000 2.460 618 A HA 0.180 4.495 4.320 -0.008 0.000 0.258 618 A C 1.762 179.444 177.584 0.164 0.000 1.300 618 A CA -0.032 52.093 52.037 0.147 0.000 0.913 618 A CB -0.403 18.651 19.000 0.089 0.000 1.031 618 A HN 0.108 nan 8.150 nan 0.000 0.512 619 Q N -1.563 118.365 119.800 0.214 0.000 2.246 619 Q HA 0.061 4.397 4.340 -0.008 0.000 0.222 619 Q C 0.033 176.150 176.000 0.195 0.000 0.851 619 Q CA -0.351 55.557 55.803 0.176 0.000 0.945 619 Q CB 0.463 29.309 28.738 0.180 0.000 1.122 619 Q HN 0.788 nan 8.270 nan 0.000 0.508 620 W N 2.783 124.121 121.300 0.064 0.000 2.247 620 W HA 0.112 4.767 4.660 -0.008 0.000 0.394 620 W C -0.448 176.103 176.519 0.053 0.000 0.939 620 W CA 0.569 57.923 57.345 0.014 0.000 1.548 620 W CB 0.397 29.805 29.460 -0.086 0.000 1.610 620 W HN 0.066 nan 8.180 nan 0.000 0.336 621 T N 0.410 114.932 114.554 -0.054 0.000 2.969 621 T HA -0.045 4.300 4.350 -0.008 0.000 0.250 621 T C 0.796 175.448 174.700 -0.082 0.000 1.021 621 T CA -0.118 62.006 62.100 0.039 0.000 1.003 621 T CB 0.005 68.889 68.868 0.026 0.000 1.040 621 T HN 0.397 nan 8.240 nan 0.000 0.492 622 N N 2.387 120.872 118.700 -0.359 0.000 2.146 622 N HA 0.141 4.877 4.740 -0.008 0.000 0.215 622 N C 1.375 176.694 175.510 -0.319 0.000 1.313 622 N CA 0.516 53.312 53.050 -0.424 0.000 0.877 622 N CB 0.211 38.318 38.487 -0.633 0.000 1.076 622 N HN 0.118 nan 8.380 nan 0.000 0.437 623 A N -0.699 121.802 122.820 -0.532 0.000 2.066 623 A HA 0.115 4.430 4.320 -0.008 0.000 0.218 623 A C 0.293 177.707 177.584 -0.284 0.000 1.157 623 A CA 0.349 52.095 52.037 -0.485 0.000 0.670 623 A CB -0.753 17.846 19.000 -0.670 0.000 0.804 623 A HN 0.560 nan 8.150 nan 0.000 0.453 624 F N -0.355 119.694 119.950 0.165 0.000 2.370 624 F HA 0.265 4.788 4.527 -0.008 0.000 0.324 624 F C 0.767 176.925 175.800 0.596 0.000 1.116 624 F CA -0.975 57.202 58.000 0.295 0.000 1.123 624 F CB 0.535 39.654 39.000 0.198 0.000 1.238 624 F HN 0.060 nan 8.300 nan 0.000 0.536 625 N N 2.564 121.684 118.700 0.700 0.000 2.497 625 N HA 0.157 4.892 4.740 -0.008 0.000 0.268 625 N C -2.422 173.304 175.510 0.360 0.000 1.171 625 N CA -1.497 51.898 53.050 0.575 0.000 0.948 625 N CB 0.667 39.397 38.487 0.406 0.000 1.069 625 N HN 0.218 nan 8.380 nan 0.000 0.460 626 P HA 0.073 nan 4.420 nan 0.000 0.271 626 P C -0.622 176.591 177.300 -0.145 0.000 1.218 626 P CA -0.327 62.301 63.100 -0.787 0.000 0.780 626 P CB 0.869 31.236 31.700 -2.222 0.000 0.901 627 A N 2.841 125.615 122.820 -0.077 0.000 2.504 627 A HA -0.072 4.243 4.320 -0.008 0.000 0.257 627 A C 1.175 178.927 177.584 0.281 0.000 1.136 627 A CA 0.211 52.336 52.037 0.146 0.000 0.823 627 A CB -0.826 18.269 19.000 0.158 0.000 1.085 627 A HN 0.658 nan 8.150 nan 0.000 0.521 628 F N 0.215 120.219 119.950 0.090 0.000 2.025 628 F HA -0.150 4.373 4.527 -0.008 0.000 0.291 628 F C 2.699 178.642 175.800 0.239 0.000 1.150 628 F CA 2.425 60.438 58.000 0.021 0.000 1.166 628 F CB -0.474 38.327 39.000 -0.332 0.000 0.995 628 F HN 0.574 nan 8.300 nan 0.000 0.474 629 S N 0.234 116.129 115.700 0.325 0.000 2.426 629 S HA -0.416 4.049 4.470 -0.008 0.000 0.253 629 S C 1.684 176.576 174.600 0.487 0.000 1.104 629 S CA 2.173 60.605 58.200 0.387 0.000 1.158 629 S CB -1.548 61.876 63.200 0.373 0.000 1.043 629 S HN 0.634 nan 8.310 nan 0.000 0.443 630 Y N 1.149 121.675 120.300 0.376 0.000 2.114 630 Y HA -0.258 4.287 4.550 -0.008 0.000 0.282 630 Y C 2.262 178.347 175.900 0.307 0.000 1.165 630 Y CA 1.447 59.814 58.100 0.445 0.000 1.148 630 Y CB -0.826 37.718 38.460 0.140 0.000 0.972 630 Y HN 0.217 nan 8.280 nan 0.000 0.504 631 Y N -0.479 119.989 120.300 0.280 0.000 2.053 631 Y HA -0.338 4.207 4.550 -0.008 0.000 0.277 631 Y C 2.820 178.798 175.900 0.131 0.000 1.159 631 Y CA 2.829 61.065 58.100 0.227 0.000 1.125 631 Y CB -1.204 37.300 38.460 0.073 0.000 0.969 631 Y HN 0.134 nan 8.280 nan 0.000 0.492 632 V N -1.306 118.652 119.914 0.073 0.000 2.287 632 V HA -0.351 3.764 4.120 -0.008 0.000 0.248 632 V C 2.009 178.001 176.094 -0.171 0.000 1.053 632 V CA 2.043 64.297 62.300 -0.078 0.000 1.027 632 V CB -1.652 30.041 31.823 -0.216 0.000 0.646 632 V HN 0.501 nan 8.190 nan 0.000 0.447 633 Y N 1.492 121.580 120.300 -0.354 0.000 1.940 633 Y HA -0.370 4.175 4.550 -0.008 0.000 0.250 633 Y C 2.452 178.049 175.900 -0.504 0.000 1.132 633 Y CA 2.606 60.263 58.100 -0.738 0.000 1.079 633 Y CB -1.073 36.761 38.460 -1.044 0.000 0.940 633 Y HN 0.305 nan 8.280 nan 0.000 0.490 634 Y N -1.428 118.628 120.300 -0.407 0.000 2.384 634 Y HA -0.237 4.309 4.550 -0.008 0.000 0.289 634 Y C 2.768 178.401 175.900 -0.445 0.000 1.152 634 Y CA 1.188 59.050 58.100 -0.398 0.000 1.258 634 Y CB -0.766 37.695 38.460 0.002 0.000 0.979 634 Y HN 0.287 nan 8.280 nan 0.000 0.549 635 C N -0.993 118.218 119.300 -0.148 0.000 2.618 635 C HA -0.010 4.445 4.460 -0.008 0.000 0.264 635 C C 2.383 177.203 174.990 -0.283 0.000 1.334 635 C CA -0.048 58.901 59.018 -0.114 0.000 1.731 635 C CB -1.473 26.332 27.740 0.108 0.000 1.852 635 C HN 0.703 nan 8.230 nan 0.000 0.566 636 Y N 0.576 120.544 120.300 -0.554 0.000 2.265 636 Y HA 0.256 4.802 4.550 -0.008 0.000 0.290 636 Y C 2.379 177.958 175.900 -0.535 0.000 1.137 636 Y CA 1.229 59.014 58.100 -0.525 0.000 1.147 636 Y CB -0.672 37.408 38.460 -0.633 0.000 1.104 636 Y HN 0.090 nan 8.280 nan 0.000 0.514 637 A N 1.659 123.721 122.820 -1.263 0.000 1.859 637 A HA -0.338 3.978 4.320 -0.008 0.000 0.218 637 A C 1.835 179.029 177.584 -0.649 0.000 1.209 637 A CA 2.522 53.926 52.037 -1.054 0.000 0.639 637 A CB -1.599 16.860 19.000 -0.902 0.000 0.835 637 A HN 0.779 nan 8.150 nan 0.000 0.450 638 N N -0.440 117.812 118.700 -0.747 0.000 2.005 638 N HA -0.205 4.531 4.740 -0.008 0.000 0.199 638 N C 1.709 176.808 175.510 -0.685 0.000 1.054 638 N CA 1.390 53.940 53.050 -0.834 0.000 0.864 638 N CB -0.319 37.057 38.487 -1.852 0.000 1.063 638 N HN 0.303 nan 8.380 nan 0.000 0.428 639 L N 0.724 121.496 121.223 -0.751 0.000 2.058 639 L HA -0.290 4.046 4.340 -0.008 0.000 0.226 639 L C 2.185 178.841 176.870 -0.356 0.000 1.089 639 L CA 1.950 56.583 54.840 -0.344 0.000 0.799 639 L CB -1.340 40.588 42.059 -0.218 0.000 0.900 639 L HN 0.348 nan 8.230 nan 0.000 0.442 640 Y N 0.267 120.262 120.300 -0.507 0.000 2.034 640 Y HA -0.252 4.294 4.550 -0.008 0.000 0.269 640 Y C 2.559 178.167 175.900 -0.487 0.000 1.125 640 Y CA 2.357 60.154 58.100 -0.504 0.000 1.097 640 Y CB -0.883 37.250 38.460 -0.545 0.000 0.978 640 Y HN -0.018 nan 8.280 nan 0.000 0.480 641 V N 1.002 120.581 119.914 -0.557 0.000 2.546 641 V HA -0.296 3.819 4.120 -0.008 0.000 0.254 641 V C 2.383 178.189 176.094 -0.480 0.000 1.076 641 V CA 1.826 63.800 62.300 -0.543 0.000 1.087 641 V CB -1.366 30.307 31.823 -0.249 0.000 0.674 641 V HN 0.593 nan 8.190 nan 0.000 0.470 642 L N 0.505 121.406 121.223 -0.538 0.000 2.044 642 L HA -0.010 4.326 4.340 -0.008 0.000 0.205 642 L C 2.139 178.609 176.870 -0.667 0.000 1.075 642 L CA 1.854 56.196 54.840 -0.830 0.000 0.747 642 L CB -1.166 40.322 42.059 -0.952 0.000 0.903 642 L HN 0.172 nan 8.230 nan 0.000 0.435 643 N N 0.784 119.079 118.700 -0.675 0.000 2.094 643 N HA -0.244 4.491 4.740 -0.008 0.000 0.191 643 N C 1.306 176.432 175.510 -0.641 0.000 1.023 643 N CA 1.435 54.022 53.050 -0.771 0.000 0.857 643 N CB -0.258 37.410 38.487 -1.365 0.000 1.013 643 N HN 0.410 nan 8.380 nan 0.000 0.426 644 K N 0.680 120.692 120.400 -0.647 0.000 2.878 644 K HA 0.053 4.368 4.320 -0.008 0.000 0.242 644 K C 1.151 177.591 176.600 -0.267 0.000 0.985 644 K CA 0.007 56.088 56.287 -0.343 0.000 1.168 644 K CB -0.079 32.160 32.500 -0.435 0.000 0.993 644 K HN 0.191 nan 8.250 nan 0.000 0.476 645 L N -2.116 118.942 121.223 -0.276 0.000 2.627 645 L HA 0.131 4.467 4.340 -0.008 0.000 0.253 645 L C 1.313 178.074 176.870 -0.182 0.000 1.042 645 L CA -0.202 54.516 54.840 -0.205 0.000 1.110 645 L CB 0.138 42.066 42.059 -0.219 0.000 2.151 645 L HN -0.056 nan 8.230 nan 0.000 0.539 646 R N 0.658 121.014 120.500 -0.241 0.000 2.193 646 R HA -0.195 4.140 4.340 -0.008 0.000 0.229 646 R C 1.704 177.922 176.300 -0.137 0.000 1.110 646 R CA 1.679 57.664 56.100 -0.191 0.000 0.988 646 R CB -0.154 30.007 30.300 -0.233 0.000 0.871 646 R HN 0.591 nan 8.270 nan 0.000 0.458 647 E N 0.804 120.929 120.200 -0.126 0.000 2.021 647 E HA -0.144 4.201 4.350 -0.008 0.000 0.189 647 E C 1.964 178.523 176.600 -0.069 0.000 0.980 647 E CA 1.395 57.756 56.400 -0.065 0.000 0.803 647 E CB -0.271 29.431 29.700 0.004 0.000 0.766 647 E HN 0.045 nan 8.360 nan 0.000 0.449 648 S N 0.469 116.123 115.700 -0.078 0.000 2.393 648 S HA -0.318 4.147 4.470 -0.008 0.000 0.235 648 S C 1.994 176.560 174.600 -0.056 0.000 1.061 648 S CA 2.256 60.417 58.200 -0.064 0.000 1.129 648 S CB -0.473 62.685 63.200 -0.071 0.000 1.011 648 S HN 0.278 nan 8.310 nan 0.000 0.436 649 K N 0.561 120.924 120.400 -0.062 0.000 2.525 649 K HA 0.214 4.529 4.320 -0.008 0.000 0.192 649 K C 0.942 177.510 176.600 -0.053 0.000 1.029 649 K CA 0.808 57.066 56.287 -0.048 0.000 1.029 649 K CB -0.694 31.783 32.500 -0.039 0.000 0.814 649 K HN 0.656 nan 8.250 nan 0.000 0.503 650 G N 0.878 109.639 108.800 -0.065 0.000 2.198 650 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.257 650 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.257 650 G C -0.121 174.729 174.900 -0.084 0.000 1.042 650 G CA 0.575 45.633 45.100 -0.070 0.000 0.791 650 G HN 0.281 nan 8.290 nan 0.000 0.502 651 M N 0.518 120.058 119.600 -0.100 0.000 2.705 651 M HA 0.488 4.963 4.480 -0.008 0.000 0.311 651 M C 1.355 177.575 176.300 -0.134 0.000 1.214 651 M CA -0.267 54.952 55.300 -0.136 0.000 0.920 651 M CB 1.502 34.003 32.600 -0.164 0.000 1.687 651 M HN 0.434 nan 8.290 nan 0.000 0.481 652 T N -0.337 114.128 114.554 -0.148 0.000 2.908 652 T HA 0.185 4.531 4.350 -0.008 0.000 0.325 652 T C 0.057 174.680 174.700 -0.128 0.000 1.092 652 T CA -0.385 61.642 62.100 -0.122 0.000 1.125 652 T CB 0.094 68.889 68.868 -0.121 0.000 1.016 652 T HN 0.817 nan 8.240 nan 0.000 0.550 653 T N -0.133 114.365 114.554 -0.095 0.000 2.924 653 T HA 0.681 5.026 4.350 -0.008 0.000 0.291 653 T C 0.021 174.674 174.700 -0.080 0.000 1.045 653 T CA -1.239 60.795 62.100 -0.109 0.000 1.015 653 T CB 1.151 69.985 68.868 -0.057 0.000 1.103 653 T HN 0.904 nan 8.240 nan 0.000 0.496 654 I N -0.302 120.211 120.570 -0.095 0.000 2.493 654 I HA 0.649 4.815 4.170 -0.008 0.000 0.298 654 I C -0.076 176.045 176.117 0.006 0.000 0.998 654 I CA -0.851 60.437 61.300 -0.022 0.000 1.137 654 I CB 1.918 39.938 38.000 0.033 0.000 1.310 654 I HN 0.686 nan 8.210 nan 0.000 0.445 655 T N 5.144 119.720 114.554 0.038 0.000 2.895 655 T HA 0.447 4.792 4.350 -0.008 0.000 0.283 655 T C -0.640 174.146 174.700 0.144 0.000 1.014 655 T CA -0.585 61.542 62.100 0.045 0.000 1.037 655 T CB 1.307 70.100 68.868 -0.125 0.000 1.006 655 T HN 0.493 nan 8.240 nan 0.000 0.468 656 L N 5.843 127.171 121.223 0.175 0.000 2.407 656 L HA 0.453 4.789 4.340 -0.008 0.000 0.282 656 L C 0.391 177.407 176.870 0.244 0.000 1.110 656 L CA 0.428 55.404 54.840 0.227 0.000 0.863 656 L CB -0.182 41.976 42.059 0.166 0.000 1.207 656 L HN 0.619 nan 8.230 nan 0.000 0.454 657 R N 5.259 125.921 120.500 0.271 0.000 2.886 657 R HA 0.323 4.658 4.340 -0.008 0.000 0.306 657 R C -2.400 174.064 176.300 0.274 0.000 1.300 657 R CA -1.655 54.598 56.100 0.254 0.000 1.441 657 R CB 0.296 30.730 30.300 0.223 0.000 1.328 657 R HN 0.467 nan 8.270 nan 0.000 0.629 658 P HA -0.131 nan 4.420 nan 0.000 0.268 658 P C -0.382 177.149 177.300 0.386 0.000 1.189 658 P CA 0.507 63.815 63.100 0.347 0.000 0.771 658 P CB 0.413 32.312 31.700 0.331 0.000 0.822 659 H N 0.452 119.701 119.070 0.298 0.000 2.604 659 H HA 0.544 5.095 4.556 -0.008 0.000 0.306 659 H C -0.013 175.497 175.328 0.303 0.000 1.075 659 H CA 0.561 56.785 56.048 0.292 0.000 1.357 659 H CB 0.398 30.378 29.762 0.363 0.000 1.426 659 H HN 0.165 nan 8.280 nan 0.000 0.470 660 S N 2.697 118.577 115.700 0.301 0.000 2.543 660 S HA 0.481 4.946 4.470 -0.008 0.000 0.271 660 S C 0.262 174.937 174.600 0.124 0.000 1.148 660 S CA 0.049 58.389 58.200 0.233 0.000 0.914 660 S CB 0.833 64.261 63.200 0.380 0.000 1.096 660 S HN 1.122 nan 8.310 nan 0.000 0.471 661 G N 3.306 112.133 108.800 0.045 0.000 2.212 661 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.255 661 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.255 661 G C 0.291 175.143 174.900 -0.079 0.000 1.062 661 G CA 0.675 45.760 45.100 -0.025 0.000 0.815 661 G HN 0.835 nan 8.290 nan 0.000 0.497 662 E N -0.823 119.282 120.200 -0.159 0.000 2.364 662 E HA 0.580 4.926 4.350 -0.008 0.000 0.196 662 E C 1.266 177.543 176.600 -0.538 0.000 0.990 662 E CA 1.310 57.463 56.400 -0.411 0.000 0.886 662 E CB 0.163 29.496 29.700 -0.611 0.000 0.866 662 E HN 1.334 nan 8.360 nan 0.000 0.493 663 A N -0.924 121.671 122.820 -0.376 0.000 2.573 663 A HA 0.629 4.944 4.320 -0.008 0.000 0.310 663 A C 0.276 177.742 177.584 -0.197 0.000 1.142 663 A CA -0.227 51.653 52.037 -0.263 0.000 0.620 663 A CB 0.341 19.177 19.000 -0.273 0.000 1.382 663 A HN 0.416 nan 8.150 nan 0.000 0.545 664 G N -0.550 108.162 108.800 -0.147 0.000 2.584 664 G HA2 0.216 4.172 3.960 -0.008 0.000 0.229 664 G HA3 0.216 4.172 3.960 -0.008 0.000 0.229 664 G C -0.554 174.142 174.900 -0.340 0.000 1.320 664 G CA 0.527 45.495 45.100 -0.220 0.000 0.891 664 G HN 1.425 nan 8.290 nan 0.000 0.573 665 D N -0.926 119.118 120.400 -0.594 0.000 2.294 665 D HA 0.534 5.169 4.640 -0.008 0.000 0.250 665 D C 1.607 177.626 176.300 -0.468 0.000 1.058 665 D CA -0.365 53.371 54.000 -0.440 0.000 0.950 665 D CB 1.305 41.933 40.800 -0.286 0.000 1.158 665 D HN 0.427 nan 8.370 nan 0.000 0.453 666 I N 1.775 122.210 120.570 -0.224 0.000 2.361 666 I HA -0.202 3.963 4.170 -0.008 0.000 0.251 666 I C 1.684 177.765 176.117 -0.059 0.000 1.133 666 I CA 1.418 62.641 61.300 -0.128 0.000 1.413 666 I CB -0.391 37.565 38.000 -0.072 0.000 1.073 666 I HN 0.530 nan 8.210 nan 0.000 0.424 667 D N -1.163 119.212 120.400 -0.041 0.000 2.218 667 D HA -0.287 4.349 4.640 -0.008 0.000 0.204 667 D C 1.729 178.195 176.300 0.277 0.000 0.976 667 D CA 1.261 55.315 54.000 0.090 0.000 0.853 667 D CB -0.662 40.190 40.800 0.086 0.000 0.939 667 D HN 0.387 nan 8.370 nan 0.000 0.481 668 H N 1.205 120.342 119.070 0.113 0.000 2.289 668 H HA -0.072 4.480 4.556 -0.008 0.000 0.296 668 H C 2.467 177.989 175.328 0.322 0.000 1.091 668 H CA 1.078 57.249 56.048 0.206 0.000 1.274 668 H CB -0.756 28.836 29.762 -0.284 0.000 1.364 668 H HN 0.223 nan 8.280 nan 0.000 0.490 669 L N -0.251 121.170 121.223 0.330 0.000 1.994 669 L HA -0.171 4.165 4.340 -0.008 0.000 0.208 669 L C 2.862 179.967 176.870 0.393 0.000 1.071 669 L CA 1.054 56.102 54.840 0.345 0.000 0.745 669 L CB -0.782 41.397 42.059 0.200 0.000 0.892 669 L HN 0.277 nan 8.230 nan 0.000 0.431 670 A N 0.440 123.427 122.820 0.279 0.000 1.881 670 A HA -0.357 3.958 4.320 -0.008 0.000 0.219 670 A C 2.516 180.296 177.584 0.325 0.000 1.215 670 A CA 2.760 54.949 52.037 0.254 0.000 0.648 670 A CB -1.119 17.965 19.000 0.141 0.000 0.832 670 A HN 0.462 nan 8.150 nan 0.000 0.455 671 A N -2.265 120.736 122.820 0.302 0.000 1.877 671 A HA -0.099 4.216 4.320 -0.008 0.000 0.216 671 A C 2.354 180.105 177.584 0.278 0.000 1.186 671 A CA 2.487 54.711 52.037 0.311 0.000 0.620 671 A CB -1.414 17.846 19.000 0.433 0.000 0.822 671 A HN 0.487 nan 8.150 nan 0.000 0.443 672 T N -0.958 113.803 114.554 0.345 0.000 2.665 672 T HA -0.200 4.145 4.350 -0.008 0.000 0.268 672 T C 1.561 176.377 174.700 0.194 0.000 1.035 672 T CA 1.934 64.210 62.100 0.293 0.000 1.151 672 T CB -0.452 68.670 68.868 0.424 0.000 0.862 672 T HN 0.552 nan 8.240 nan 0.000 0.438 673 F N 1.140 121.134 119.950 0.073 0.000 2.202 673 F HA -0.025 4.497 4.527 -0.008 0.000 0.301 673 F C 1.754 177.467 175.800 -0.145 0.000 1.082 673 F CA 1.213 59.108 58.000 -0.175 0.000 1.313 673 F CB -0.433 38.400 39.000 -0.279 0.000 1.024 673 F HN 0.149 nan 8.300 nan 0.000 0.495 674 L N -0.196 120.793 121.223 -0.390 0.000 2.313 674 L HA -0.058 4.278 4.340 -0.008 0.000 0.214 674 L C 1.985 178.542 176.870 -0.522 0.000 1.119 674 L CA 1.541 56.062 54.840 -0.531 0.000 0.809 674 L CB -0.496 41.403 42.059 -0.267 0.000 0.933 674 L HN 0.421 nan 8.230 nan 0.000 0.449 675 T N -5.989 108.305 114.554 -0.432 0.000 2.986 675 T HA 0.200 4.545 4.350 -0.008 0.000 0.264 675 T C 0.432 174.897 174.700 -0.391 0.000 0.964 675 T CA -0.413 61.307 62.100 -0.634 0.000 0.895 675 T CB -0.254 68.079 68.868 -0.892 0.000 1.163 675 T HN 0.102 nan 8.240 nan 0.000 0.517 676 C N 1.075 120.281 119.300 -0.158 0.000 2.630 676 C HA 0.788 5.243 4.460 -0.008 0.000 0.346 676 C C 1.092 176.135 174.990 0.088 0.000 1.245 676 C CA -0.947 58.076 59.018 0.008 0.000 1.804 676 C CB 1.240 29.037 27.740 0.095 0.000 2.279 676 C HN 0.515 nan 8.230 nan 0.000 0.498 677 H N 0.781 119.887 119.070 0.059 0.000 3.797 677 H HA 0.169 4.721 4.556 -0.007 0.000 0.247 677 H C 1.611 176.996 175.328 0.094 0.000 1.242 677 H CA 1.919 58.013 56.048 0.077 0.000 1.312 677 H CB -0.220 29.606 29.762 0.107 0.000 1.817 677 H HN 0.745 nan 8.280 nan 0.000 1.084 678 S N -0.685 115.126 115.700 0.184 0.000 2.775 678 S HA 0.140 4.606 4.470 -0.008 0.000 0.250 678 S C 0.178 174.871 174.600 0.155 0.000 1.391 678 S CA 0.491 58.768 58.200 0.128 0.000 0.972 678 S CB -0.346 62.960 63.200 0.176 0.000 0.963 678 S HN 0.383 nan 8.310 nan 0.000 0.570 679 I N -1.358 119.280 120.570 0.113 0.000 2.947 679 I HA 0.437 4.602 4.170 -0.008 0.000 0.301 679 I C 0.274 176.377 176.117 -0.024 0.000 1.453 679 I CA -0.406 60.957 61.300 0.104 0.000 0.984 679 I CB 1.790 39.865 38.000 0.125 0.000 1.333 679 I HN 0.736 nan 8.210 nan 0.000 0.475 680 A N 2.641 125.401 122.820 -0.100 0.000 2.014 680 A HA 0.126 4.441 4.320 -0.008 0.000 0.210 680 A C 1.401 178.576 177.584 -0.681 0.000 1.188 680 A CA 0.825 52.576 52.037 -0.475 0.000 0.731 680 A CB -0.065 18.452 19.000 -0.805 0.000 0.858 680 A HN 0.814 nan 8.150 nan 0.000 0.464 681 H N -2.336 116.625 119.070 -0.181 0.000 2.247 681 H HA 0.246 4.798 4.556 -0.008 0.000 0.267 681 H C 1.902 177.148 175.328 -0.136 0.000 0.952 681 H CA 1.125 57.068 56.048 -0.176 0.000 1.250 681 H CB 0.122 29.787 29.762 -0.161 0.000 1.441 681 H HN 0.531 nan 8.280 nan 0.000 0.553 682 G N 1.648 110.440 108.800 -0.013 0.000 2.245 682 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.264 682 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.264 682 G C 1.250 176.131 174.900 -0.032 0.000 0.985 682 G CA 0.718 45.728 45.100 -0.151 0.000 0.625 682 G HN 0.298 nan 8.290 nan 0.000 0.536 683 I N 1.713 122.319 120.570 0.061 0.000 2.229 683 I HA -0.183 3.982 4.170 -0.008 0.000 0.250 683 I C 2.160 178.326 176.117 0.083 0.000 1.096 683 I CA 1.787 63.148 61.300 0.101 0.000 1.358 683 I CB -0.904 37.090 38.000 -0.010 0.000 1.047 683 I HN 0.336 nan 8.210 nan 0.000 0.422 684 N N 0.236 118.937 118.700 0.001 0.000 2.461 684 N HA -0.043 4.692 4.740 -0.008 0.000 0.188 684 N C 1.656 177.172 175.510 0.010 0.000 1.134 684 N CA 0.157 53.201 53.050 -0.010 0.000 0.878 684 N CB 0.172 38.619 38.487 -0.067 0.000 0.972 684 N HN 0.195 nan 8.380 nan 0.000 0.456 685 L N 1.816 123.040 121.223 0.000 0.000 2.261 685 L HA -0.128 4.207 4.340 -0.008 0.000 0.216 685 L C 2.434 179.407 176.870 0.171 0.000 1.114 685 L CA 1.194 56.016 54.840 -0.031 0.000 0.777 685 L CB -0.789 41.073 42.059 -0.328 0.000 0.910 685 L HN 0.295 nan 8.230 nan 0.000 0.440 686 R N -0.039 120.632 120.500 0.285 0.000 2.303 686 R HA -0.165 4.170 4.340 -0.008 0.000 0.225 686 R C 1.084 177.417 176.300 0.055 0.000 1.114 686 R CA 1.263 57.449 56.100 0.144 0.000 1.007 686 R CB -0.235 30.073 30.300 0.014 0.000 0.861 686 R HN 0.243 nan 8.270 nan 0.000 0.471 687 K N 0.636 121.062 120.400 0.045 0.000 2.455 687 K HA 0.120 4.436 4.320 -0.008 0.000 0.206 687 K C -0.441 176.170 176.600 0.019 0.000 1.027 687 K CA -0.030 56.269 56.287 0.020 0.000 1.113 687 K CB 1.252 33.751 32.500 -0.001 0.000 0.850 687 K HN 0.071 nan 8.250 nan 0.000 0.503 688 S N 0.603 116.323 115.700 0.032 0.000 2.673 688 S HA 0.285 4.750 4.470 -0.008 0.000 0.256 688 S C -2.517 172.105 174.600 0.038 0.000 1.141 688 S CA -1.472 56.741 58.200 0.023 0.000 1.109 688 S CB 0.945 64.149 63.200 0.006 0.000 1.101 688 S HN -0.162 nan 8.310 nan 0.000 0.471 689 P HA -0.157 nan 4.420 nan 0.000 0.215 689 P C 1.612 178.936 177.300 0.040 0.000 1.163 689 P CA 1.175 64.297 63.100 0.038 0.000 0.894 689 P CB 0.053 31.782 31.700 0.048 0.000 0.791 690 V N -0.280 119.644 119.914 0.016 0.000 2.220 690 V HA -0.264 3.852 4.120 -0.008 0.000 0.246 690 V C 2.532 178.636 176.094 0.017 0.000 1.049 690 V CA 1.862 64.171 62.300 0.016 0.000 1.003 690 V CB -1.549 30.255 31.823 -0.032 0.000 0.634 690 V HN 0.067 nan 8.190 nan 0.000 0.444 691 L N -0.408 120.808 121.223 -0.012 0.000 2.081 691 L HA -0.295 4.040 4.340 -0.008 0.000 0.212 691 L C 2.710 179.665 176.870 0.142 0.000 1.080 691 L CA 2.069 56.913 54.840 0.007 0.000 0.754 691 L CB -0.571 41.528 42.059 0.067 0.000 0.893 691 L HN 0.497 nan 8.230 nan 0.000 0.433 692 Q N -0.902 118.952 119.800 0.090 0.000 2.084 692 Q HA -0.266 4.070 4.340 -0.008 0.000 0.202 692 Q C 2.253 178.360 176.000 0.178 0.000 0.978 692 Q CA 1.693 57.547 55.803 0.084 0.000 0.844 692 Q CB -0.171 28.631 28.738 0.107 0.000 0.898 692 Q HN 0.432 nan 8.270 nan 0.000 0.426 693 Y N 0.352 120.668 120.300 0.026 0.000 2.181 693 Y HA -0.243 4.303 4.550 -0.008 0.000 0.288 693 Y C 1.716 177.664 175.900 0.080 0.000 1.146 693 Y CA 1.002 59.130 58.100 0.047 0.000 1.164 693 Y CB -0.198 38.253 38.460 -0.014 0.000 0.982 693 Y HN 0.152 nan 8.280 nan 0.000 0.515 694 L N -0.796 120.394 121.223 -0.055 0.000 1.955 694 L HA -0.278 4.057 4.340 -0.008 0.000 0.213 694 L C 2.283 179.094 176.870 -0.100 0.000 1.072 694 L CA 1.870 56.577 54.840 -0.222 0.000 0.755 694 L CB -2.077 39.621 42.059 -0.602 0.000 0.888 694 L HN 0.250 nan 8.230 nan 0.000 0.432 695 Y N -1.495 118.730 120.300 -0.126 0.000 2.264 695 Y HA -0.358 4.187 4.550 -0.008 0.000 0.282 695 Y C 2.560 178.433 175.900 -0.045 0.000 1.204 695 Y CA 1.982 60.052 58.100 -0.049 0.000 1.228 695 Y CB -0.768 37.637 38.460 -0.092 0.000 0.971 695 Y HN 0.226 nan 8.280 nan 0.000 0.538 696 Y N -0.282 120.015 120.300 -0.005 0.000 2.084 696 Y HA -0.225 4.321 4.550 -0.008 0.000 0.279 696 Y C 2.043 177.943 175.900 -0.000 0.000 1.119 696 Y CA 1.194 59.272 58.100 -0.037 0.000 1.101 696 Y CB -0.918 37.491 38.460 -0.084 0.000 0.989 696 Y HN -0.070 nan 8.280 nan 0.000 0.484 697 L N 1.125 122.233 121.223 -0.193 0.000 1.978 697 L HA -0.329 4.006 4.340 -0.008 0.000 0.235 697 L C 2.784 179.668 176.870 0.024 0.000 1.094 697 L CA 2.564 57.325 54.840 -0.131 0.000 0.814 697 L CB -2.076 39.855 42.059 -0.213 0.000 0.911 697 L HN 0.414 nan 8.230 nan 0.000 0.442 698 A N -2.214 120.603 122.820 -0.005 0.000 1.997 698 A HA -0.265 4.051 4.320 -0.008 0.000 0.221 698 A C 1.122 178.668 177.584 -0.063 0.000 1.172 698 A CA 1.590 53.638 52.037 0.018 0.000 0.645 698 A CB -0.345 18.686 19.000 0.051 0.000 0.813 698 A HN 0.655 nan 8.150 nan 0.000 0.454 699 Q N -2.477 117.247 119.800 -0.127 0.000 2.481 699 Q HA -0.182 4.153 4.340 -0.008 0.000 0.283 699 Q C 0.700 176.630 176.000 -0.118 0.000 1.292 699 Q CA 0.848 56.529 55.803 -0.204 0.000 0.819 699 Q CB -2.208 26.316 28.738 -0.356 0.000 1.202 699 Q HN 0.798 nan 8.270 nan 0.000 0.446 700 I N -0.534 120.024 120.570 -0.021 0.000 2.700 700 I HA -0.164 4.001 4.170 -0.008 0.000 0.261 700 I C 1.252 177.392 176.117 0.039 0.000 1.219 700 I CA 1.227 62.548 61.300 0.034 0.000 1.463 700 I CB -0.244 37.858 38.000 0.170 0.000 1.092 700 I HN 0.598 nan 8.210 nan 0.000 0.452 701 G N 2.113 110.922 108.800 0.015 0.000 3.347 701 G HA2 -0.189 3.766 3.960 -0.008 0.000 0.597 701 G HA3 -0.189 3.766 3.960 -0.008 0.000 0.597 701 G C -0.922 173.986 174.900 0.012 0.000 0.831 701 G CA -0.762 44.337 45.100 -0.000 0.000 0.778 701 G HN 0.038 nan 8.290 nan 0.000 0.459 702 L N 2.193 123.404 121.223 -0.020 0.000 2.333 702 L HA 0.787 5.122 4.340 -0.008 0.000 0.280 702 L C 0.762 177.619 176.870 -0.022 0.000 1.004 702 L CA -0.776 54.035 54.840 -0.048 0.000 0.820 702 L CB 1.592 43.581 42.059 -0.116 0.000 1.247 702 L HN 1.224 nan 8.230 nan 0.000 0.416 703 A N 5.835 128.611 122.820 -0.072 0.000 2.478 703 A HA 0.726 5.041 4.320 -0.008 0.000 0.327 703 A C -0.114 177.331 177.584 -0.231 0.000 1.431 703 A CA -0.381 51.604 52.037 -0.086 0.000 1.014 703 A CB -0.165 18.802 19.000 -0.056 0.000 1.143 703 A HN 0.700 nan 8.150 nan 0.000 0.532 704 M N 1.448 120.980 119.600 -0.113 0.000 2.336 704 M HA 0.347 4.822 4.480 -0.008 0.000 0.342 704 M C 0.002 176.248 176.300 -0.091 0.000 1.128 704 M CA -0.092 55.145 55.300 -0.106 0.000 1.016 704 M CB 2.063 34.705 32.600 0.070 0.000 1.665 704 M HN 0.400 nan 8.290 nan 0.000 0.445 705 S N 3.211 118.918 115.700 0.012 0.000 2.328 705 S HA 0.293 4.758 4.470 -0.008 0.000 0.204 705 S C -2.022 172.656 174.600 0.130 0.000 1.475 705 S CA -1.251 57.025 58.200 0.126 0.000 1.148 705 S CB 0.556 63.939 63.200 0.304 0.000 1.077 705 S HN 0.457 nan 8.310 nan 0.000 0.479 706 P HA -0.104 nan 4.420 nan 0.000 0.214 706 P C 1.649 179.041 177.300 0.153 0.000 1.163 706 P CA 0.346 63.438 63.100 -0.014 0.000 0.883 706 P CB 0.148 31.741 31.700 -0.178 0.000 0.788 707 L N -0.439 120.943 121.223 0.265 0.000 2.081 707 L HA -0.160 4.176 4.340 -0.008 0.000 0.212 707 L C 2.406 179.368 176.870 0.154 0.000 1.080 707 L CA 2.075 57.070 54.840 0.258 0.000 0.754 707 L CB -1.753 40.380 42.059 0.123 0.000 0.893 707 L HN -0.019 nan 8.230 nan 0.000 0.433 708 S N -0.836 114.966 115.700 0.170 0.000 2.336 708 S HA -0.167 4.298 4.470 -0.008 0.000 0.216 708 S C 1.799 176.516 174.600 0.195 0.000 1.032 708 S CA 1.300 59.604 58.200 0.173 0.000 0.973 708 S CB -0.483 62.869 63.200 0.254 0.000 0.888 708 S HN 0.632 nan 8.310 nan 0.000 0.455 709 N N 1.862 120.691 118.700 0.214 0.000 2.242 709 N HA -0.196 4.540 4.740 -0.008 0.000 0.191 709 N C 1.760 177.395 175.510 0.209 0.000 1.005 709 N CA 1.363 54.542 53.050 0.216 0.000 0.877 709 N CB -0.429 38.130 38.487 0.119 0.000 0.983 709 N HN 0.637 nan 8.380 nan 0.000 0.439 710 N N 0.456 119.264 118.700 0.179 0.000 2.309 710 N HA -0.082 4.653 4.740 -0.008 0.000 0.182 710 N C 1.249 176.828 175.510 0.114 0.000 1.018 710 N CA 0.626 53.782 53.050 0.177 0.000 0.876 710 N CB 0.113 38.765 38.487 0.276 0.000 0.972 710 N HN 0.079 nan 8.380 nan 0.000 0.434 711 S N 0.761 116.512 115.700 0.086 0.000 2.365 711 S HA -0.082 4.383 4.470 -0.008 0.000 0.221 711 S C 1.808 176.389 174.600 -0.033 0.000 1.037 711 S CA 1.117 59.328 58.200 0.019 0.000 1.060 711 S CB -0.083 63.119 63.200 0.003 0.000 0.974 711 S HN 0.300 nan 8.310 nan 0.000 0.427 712 L N -1.229 119.930 121.223 -0.108 0.000 2.864 712 L HA 0.276 4.612 4.340 -0.008 0.000 0.177 712 L C 1.771 178.524 176.870 -0.195 0.000 1.341 712 L CA 0.325 54.995 54.840 -0.284 0.000 0.892 712 L CB -0.365 41.283 42.059 -0.686 0.000 1.290 712 L HN 0.275 nan 8.230 nan 0.000 0.545 713 F N 0.308 120.297 119.950 0.064 0.000 2.225 713 F HA -0.128 4.395 4.527 -0.008 0.000 0.302 713 F C 0.761 176.579 175.800 0.031 0.000 1.068 713 F CA 0.857 58.879 58.000 0.038 0.000 1.327 713 F CB -0.227 38.783 39.000 0.017 0.000 1.043 713 F HN -0.014 nan 8.300 nan 0.000 0.506 714 L N -0.323 121.030 121.223 0.216 0.000 2.549 714 L HA 0.240 4.575 4.340 -0.008 0.000 0.259 714 L C -0.962 175.990 176.870 0.136 0.000 0.934 714 L CA -1.084 53.847 54.840 0.151 0.000 0.865 714 L CB 1.524 43.663 42.059 0.132 0.000 1.352 714 L HN -0.249 nan 8.230 nan 0.000 0.410 715 D N 1.416 121.896 120.400 0.133 0.000 2.390 715 D HA -0.097 4.538 4.640 -0.008 0.000 0.236 715 D C 0.538 176.962 176.300 0.206 0.000 1.189 715 D CA 0.513 54.617 54.000 0.174 0.000 0.887 715 D CB 0.729 41.633 40.800 0.174 0.000 1.198 715 D HN 0.401 nan 8.370 nan 0.000 0.444 716 Y N 2.243 122.620 120.300 0.128 0.000 2.070 716 Y HA -0.215 4.330 4.550 -0.008 0.000 0.279 716 Y C 2.179 178.136 175.900 0.095 0.000 1.134 716 Y CA 1.920 60.038 58.100 0.030 0.000 1.113 716 Y CB -0.264 38.074 38.460 -0.203 0.000 0.981 716 Y HN 0.612 nan 8.280 nan 0.000 0.487 717 H N -0.431 118.782 119.070 0.239 0.000 2.541 717 H HA -0.068 4.483 4.556 -0.008 0.000 0.289 717 H C 1.589 177.138 175.328 0.368 0.000 1.054 717 H CA 1.229 57.422 56.048 0.241 0.000 1.250 717 H CB -0.032 29.805 29.762 0.124 0.000 1.369 717 H HN 0.370 nan 8.280 nan 0.000 0.578 718 R N 0.702 121.395 120.500 0.323 0.000 2.362 718 R HA 0.061 4.397 4.340 -0.008 0.000 0.227 718 R C 0.287 176.647 176.300 0.099 0.000 0.905 718 R CA -0.273 55.941 56.100 0.190 0.000 1.067 718 R CB 0.272 30.650 30.300 0.130 0.000 1.078 718 R HN 0.211 nan 8.270 nan 0.000 0.516 719 N N 1.472 120.244 118.700 0.121 0.000 2.520 719 N HA 0.036 4.772 4.740 -0.008 0.000 0.273 719 N C -1.552 173.858 175.510 -0.167 0.000 1.155 719 N CA -1.405 51.645 53.050 -0.001 0.000 0.967 719 N CB 1.034 39.515 38.487 -0.011 0.000 1.092 719 N HN -0.137 nan 8.380 nan 0.000 0.457 720 P HA -0.100 nan 4.420 nan 0.000 0.233 720 P C 1.104 178.065 177.300 -0.565 0.000 1.167 720 P CA 0.483 63.241 63.100 -0.569 0.000 0.770 720 P CB -0.043 31.143 31.700 -0.857 0.000 0.837 721 F N 4.485 124.208 119.950 -0.379 0.000 2.037 721 F HA -0.219 4.303 4.527 -0.008 0.000 0.296 721 F C -0.598 174.997 175.800 -0.342 0.000 1.132 721 F CA 3.094 60.956 58.000 -0.230 0.000 1.211 721 F CB -2.054 36.817 39.000 -0.215 0.000 0.951 721 F HN -0.010 nan 8.300 nan 0.000 0.503 722 P HA -0.214 nan 4.420 nan 0.000 0.218 722 P C 1.848 178.908 177.300 -0.401 0.000 1.152 722 P CA 2.551 65.267 63.100 -0.640 0.000 0.857 722 P CB -0.385 30.697 31.700 -1.030 0.000 0.787 723 V N -1.073 118.553 119.914 -0.480 0.000 2.453 723 V HA -0.152 3.964 4.120 -0.008 0.000 0.247 723 V C 2.565 178.506 176.094 -0.255 0.000 1.048 723 V CA 1.517 63.599 62.300 -0.363 0.000 1.049 723 V CB -1.415 30.133 31.823 -0.459 0.000 0.672 723 V HN -0.017 nan 8.190 nan 0.000 0.457 724 F N -1.012 118.780 119.950 -0.262 0.000 2.365 724 F HA -0.135 4.388 4.527 -0.008 0.000 0.300 724 F C 2.147 177.798 175.800 -0.250 0.000 1.090 724 F CA 1.195 59.063 58.000 -0.221 0.000 1.408 724 F CB -0.188 38.696 39.000 -0.193 0.000 1.060 724 F HN 0.233 nan 8.300 nan 0.000 0.534 725 F N 0.184 119.913 119.950 -0.368 0.000 2.234 725 F HA -0.072 4.450 4.527 -0.008 0.000 0.296 725 F C 1.725 177.291 175.800 -0.391 0.000 1.089 725 F CA 1.034 58.755 58.000 -0.465 0.000 1.343 725 F CB -0.419 38.155 39.000 -0.711 0.000 1.040 725 F HN -0.214 nan 8.300 nan 0.000 0.498 726 L N 0.852 121.788 121.223 -0.479 0.000 2.093 726 L HA -0.061 4.274 4.340 -0.008 0.000 0.208 726 L C 2.239 178.856 176.870 -0.421 0.000 1.085 726 L CA 1.611 56.151 54.840 -0.500 0.000 0.755 726 L CB -0.905 41.102 42.059 -0.086 0.000 0.904 726 L HN 0.064 nan 8.230 nan 0.000 0.435 727 R N -0.571 119.774 120.500 -0.259 0.000 2.323 727 R HA 0.199 4.535 4.340 -0.008 0.000 0.198 727 R C 1.188 177.360 176.300 -0.214 0.000 0.988 727 R CA 0.635 56.611 56.100 -0.207 0.000 1.041 727 R CB -0.251 29.967 30.300 -0.137 0.000 0.926 727 R HN 0.417 nan 8.270 nan 0.000 0.476 728 G N 0.842 109.485 108.800 -0.261 0.000 2.136 728 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.242 728 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.242 728 G C -0.045 174.924 174.900 0.116 0.000 0.989 728 G CA -0.384 44.663 45.100 -0.089 0.000 0.682 728 G HN 0.109 nan 8.290 nan 0.000 0.522 729 L N 0.566 121.841 121.223 0.086 0.000 2.473 729 L HA 0.360 4.696 4.340 -0.008 0.000 0.268 729 L C 1.177 178.035 176.870 -0.019 0.000 1.215 729 L CA -0.194 54.688 54.840 0.070 0.000 0.823 729 L CB 0.517 42.562 42.059 -0.024 0.000 1.099 729 L HN 0.187 nan 8.230 nan 0.000 0.483 730 N N 1.632 120.302 118.700 -0.050 0.000 3.193 730 N HA 0.042 4.778 4.740 -0.008 0.000 0.312 730 N C -0.752 174.751 175.510 -0.011 0.000 1.261 730 N CA -0.185 52.834 53.050 -0.051 0.000 1.208 730 N CB -0.501 37.940 38.487 -0.078 0.000 1.471 730 N HN 0.360 nan 8.380 nan 0.000 0.548 731 V N -0.466 119.455 119.914 0.013 0.000 2.904 731 V HA 0.781 4.896 4.120 -0.008 0.000 0.305 731 V C 0.200 176.368 176.094 0.124 0.000 1.067 731 V CA -0.706 61.630 62.300 0.061 0.000 1.044 731 V CB 1.335 33.165 31.823 0.012 0.000 1.050 731 V HN 0.395 nan 8.190 nan 0.000 0.475 732 S N 3.289 119.097 115.700 0.180 0.000 2.564 732 S HA 0.729 5.194 4.470 -0.008 0.000 0.274 732 S C -0.988 173.659 174.600 0.078 0.000 1.124 732 S CA -0.889 57.392 58.200 0.135 0.000 0.869 732 S CB 1.523 64.777 63.200 0.090 0.000 1.105 732 S HN 0.848 nan 8.310 nan 0.000 0.472 733 L N 2.764 123.924 121.223 -0.105 0.000 2.282 733 L HA 0.635 4.971 4.340 -0.008 0.000 0.288 733 L C 0.434 177.248 176.870 -0.094 0.000 1.033 733 L CA -0.253 54.403 54.840 -0.306 0.000 0.807 733 L CB 1.746 43.354 42.059 -0.751 0.000 1.209 733 L HN 1.056 nan 8.230 nan 0.000 0.423 734 S N 0.827 116.509 115.700 -0.030 0.000 2.795 734 S HA 0.538 5.003 4.470 -0.008 0.000 0.308 734 S C 0.225 174.919 174.600 0.156 0.000 1.098 734 S CA -0.475 57.782 58.200 0.094 0.000 0.934 734 S CB 2.152 65.447 63.200 0.159 0.000 1.300 734 S HN 0.486 nan 8.310 nan 0.000 0.566 735 T N -0.814 113.870 114.554 0.215 0.000 3.075 735 T HA 0.256 4.601 4.350 -0.008 0.000 0.251 735 T C 0.136 175.041 174.700 0.342 0.000 0.979 735 T CA 0.697 62.943 62.100 0.243 0.000 1.033 735 T CB -0.466 68.453 68.868 0.085 0.000 1.104 735 T HN 0.766 nan 8.240 nan 0.000 0.473 736 D N 0.597 121.167 120.400 0.283 0.000 4.443 736 D HA -0.123 4.512 4.640 -0.008 0.000 0.169 736 D C -0.985 175.494 176.300 0.297 0.000 0.861 736 D CA 1.680 55.881 54.000 0.335 0.000 1.940 736 D CB -1.124 39.973 40.800 0.495 0.000 1.092 736 D HN 0.356 nan 8.370 nan 0.000 0.450 737 D N 0.574 121.128 120.400 0.257 0.000 2.456 737 D HA 0.349 4.985 4.640 -0.008 0.000 0.287 737 D C -1.980 174.453 176.300 0.222 0.000 1.186 737 D CA -1.134 52.975 54.000 0.182 0.000 0.916 737 D CB 1.271 42.120 40.800 0.081 0.000 1.029 737 D HN 0.140 nan 8.370 nan 0.000 0.498 738 P HA -0.089 nan 4.420 nan 0.000 0.223 738 P C 1.650 179.092 177.300 0.237 0.000 1.144 738 P CA 0.435 63.733 63.100 0.331 0.000 0.783 738 P CB 0.796 32.585 31.700 0.148 0.000 0.771 739 L N -1.008 120.304 121.223 0.149 0.000 1.988 739 L HA -0.213 4.122 4.340 -0.008 0.000 0.207 739 L C 2.494 179.404 176.870 0.067 0.000 1.071 739 L CA 1.789 56.687 54.840 0.097 0.000 0.744 739 L CB -0.467 41.631 42.059 0.065 0.000 0.893 739 L HN -0.085 nan 8.230 nan 0.000 0.433 740 Q N 0.058 119.884 119.800 0.042 0.000 2.046 740 Q HA -0.143 4.193 4.340 -0.008 0.000 0.200 740 Q C 1.920 177.913 176.000 -0.011 0.000 0.975 740 Q CA 1.815 57.619 55.803 0.001 0.000 0.836 740 Q CB -0.113 28.610 28.738 -0.026 0.000 0.896 740 Q HN 0.543 nan 8.270 nan 0.000 0.428 741 I N -0.779 119.785 120.570 -0.010 0.000 2.162 741 I HA -0.136 4.029 4.170 -0.008 0.000 0.238 741 I C 0.463 176.410 176.117 -0.283 0.000 1.076 741 I CA 0.570 61.775 61.300 -0.158 0.000 1.353 741 I CB -0.438 37.413 38.000 -0.249 0.000 1.063 741 I HN 0.169 nan 8.210 nan 0.000 0.408 742 H N 0.091 119.183 119.070 0.036 0.000 2.546 742 H HA 0.248 4.799 4.556 -0.008 0.000 0.365 742 H C 0.204 175.542 175.328 0.017 0.000 1.220 742 H CA -0.383 55.681 56.048 0.027 0.000 1.386 742 H CB 0.954 30.739 29.762 0.039 0.000 1.510 742 H HN -0.028 nan 8.280 nan 0.000 0.591 743 L N 0.159 121.453 121.223 0.118 0.000 2.664 743 L HA 0.138 4.473 4.340 -0.008 0.000 0.233 743 L C 0.671 177.583 176.870 0.069 0.000 1.113 743 L CA 0.333 55.211 54.840 0.063 0.000 0.896 743 L CB 0.023 42.096 42.059 0.024 0.000 1.163 743 L HN 0.782 nan 8.230 nan 0.000 0.497 744 T N -5.144 109.467 114.554 0.095 0.000 2.940 744 T HA 0.309 4.655 4.350 -0.008 0.000 0.288 744 T C 0.996 175.722 174.700 0.043 0.000 1.033 744 T CA -0.689 61.447 62.100 0.058 0.000 1.033 744 T CB 2.103 71.001 68.868 0.051 0.000 1.079 744 T HN -0.106 nan 8.240 nan 0.000 0.496 745 K N 0.437 120.850 120.400 0.022 0.000 2.063 745 K HA -0.085 4.230 4.320 -0.008 0.000 0.208 745 K C 0.836 177.429 176.600 -0.012 0.000 1.048 745 K CA 1.446 57.735 56.287 0.002 0.000 0.928 745 K CB -0.012 32.485 32.500 -0.005 0.000 0.713 745 K HN 0.714 nan 8.250 nan 0.000 0.442 746 E N 1.649 121.843 120.200 -0.009 0.000 2.232 746 E HA 0.052 4.397 4.350 -0.008 0.000 0.296 746 E C -2.057 174.515 176.600 -0.047 0.000 1.372 746 E CA -1.543 54.841 56.400 -0.027 0.000 1.527 746 E CB 0.658 30.347 29.700 -0.019 0.000 1.424 746 E HN 0.280 nan 8.360 nan 0.000 0.485 747 P HA -0.305 nan 4.420 nan 0.000 0.235 747 P C 1.626 178.742 177.300 -0.307 0.000 0.775 747 P CA 1.510 64.439 63.100 -0.286 0.000 1.099 747 P CB -0.085 31.443 31.700 -0.287 0.000 0.733 748 L N -1.426 119.671 121.223 -0.210 0.000 2.187 748 L HA -0.059 4.276 4.340 -0.008 0.000 0.213 748 L C 2.495 179.443 176.870 0.131 0.000 1.100 748 L CA 1.688 56.511 54.840 -0.029 0.000 0.765 748 L CB -2.578 39.500 42.059 0.031 0.000 0.904 748 L HN -0.092 nan 8.230 nan 0.000 0.437 749 V N 1.041 120.983 119.914 0.048 0.000 2.255 749 V HA -0.292 3.823 4.120 -0.008 0.000 0.247 749 V C 2.922 179.129 176.094 0.188 0.000 1.051 749 V CA 2.082 64.450 62.300 0.114 0.000 1.018 749 V CB -0.527 31.343 31.823 0.078 0.000 0.641 749 V HN 0.650 nan 8.190 nan 0.000 0.445 750 E N -0.474 119.796 120.200 0.117 0.000 2.233 750 E HA -0.337 4.009 4.350 -0.008 0.000 0.199 750 E C 2.016 178.724 176.600 0.180 0.000 1.004 750 E CA 1.874 58.354 56.400 0.133 0.000 0.819 750 E CB 0.038 29.821 29.700 0.139 0.000 0.738 750 E HN 0.720 nan 8.360 nan 0.000 0.478 751 E N -0.352 119.979 120.200 0.217 0.000 2.001 751 E HA -0.198 4.148 4.350 -0.008 0.000 0.193 751 E C 1.718 178.424 176.600 0.177 0.000 0.994 751 E CA 1.598 58.127 56.400 0.215 0.000 0.815 751 E CB -0.494 29.326 29.700 0.199 0.000 0.770 751 E HN 0.311 nan 8.360 nan 0.000 0.453 752 Y N 0.496 120.829 120.300 0.055 0.000 2.172 752 Y HA -0.284 4.261 4.550 -0.008 0.000 0.280 752 Y C 2.839 178.728 175.900 -0.018 0.000 1.209 752 Y CA 1.677 59.795 58.100 0.029 0.000 1.171 752 Y CB -0.959 37.565 38.460 0.107 0.000 0.965 752 Y HN 0.112 nan 8.280 nan 0.000 0.520 753 S N -0.193 115.605 115.700 0.163 0.000 2.387 753 S HA -0.108 4.357 4.470 -0.008 0.000 0.226 753 S C 1.953 176.561 174.600 0.014 0.000 1.026 753 S CA 1.207 59.442 58.200 0.058 0.000 0.972 753 S CB -0.580 62.656 63.200 0.061 0.000 0.814 753 S HN 0.552 nan 8.310 nan 0.000 0.477 754 I N -0.855 119.718 120.570 0.005 0.000 2.716 754 I HA 0.236 4.401 4.170 -0.008 0.000 0.259 754 I C 2.251 178.319 176.117 -0.082 0.000 1.172 754 I CA 0.909 62.159 61.300 -0.083 0.000 1.478 754 I CB -0.574 37.330 38.000 -0.161 0.000 1.104 754 I HN 0.220 nan 8.210 nan 0.000 0.439 755 A N 2.086 124.915 122.820 0.015 0.000 1.845 755 A HA -0.010 4.306 4.320 -0.008 0.000 0.215 755 A C 2.640 180.291 177.584 0.112 0.000 1.195 755 A CA 2.021 54.117 52.037 0.099 0.000 0.616 755 A CB -1.257 17.787 19.000 0.073 0.000 0.832 755 A HN 0.549 nan 8.150 nan 0.000 0.443 756 A N -0.867 121.996 122.820 0.072 0.000 1.958 756 A HA -0.176 4.139 4.320 -0.008 0.000 0.221 756 A C 2.447 180.063 177.584 0.054 0.000 1.178 756 A CA 2.459 54.534 52.037 0.063 0.000 0.642 756 A CB -0.868 18.126 19.000 -0.011 0.000 0.816 756 A HN 0.460 nan 8.150 nan 0.000 0.453 757 S N -1.478 114.220 115.700 -0.004 0.000 2.395 757 S HA -0.046 4.419 4.470 -0.008 0.000 0.225 757 S C 1.992 176.553 174.600 -0.065 0.000 1.027 757 S CA 1.216 59.398 58.200 -0.030 0.000 0.965 757 S CB -0.204 62.963 63.200 -0.055 0.000 0.812 757 S HN 0.873 nan 8.310 nan 0.000 0.482 758 V N -1.480 118.326 119.914 -0.179 0.000 2.649 758 V HA 0.124 4.239 4.120 -0.008 0.000 0.248 758 V C 1.374 177.349 176.094 -0.198 0.000 1.054 758 V CA 0.876 62.993 62.300 -0.305 0.000 1.073 758 V CB -0.725 30.712 31.823 -0.643 0.000 0.699 758 V HN 0.690 nan 8.190 nan 0.000 0.463 759 W N 0.590 121.953 121.300 0.104 0.000 3.077 759 W HA 0.426 5.081 4.660 -0.008 0.000 0.266 759 W C 0.768 177.346 176.519 0.099 0.000 1.300 759 W CA -0.467 56.944 57.345 0.110 0.000 1.586 759 W CB 0.091 29.633 29.460 0.136 0.000 1.103 759 W HN 0.121 nan 8.180 nan 0.000 0.652 760 K N 0.479 121.026 120.400 0.244 0.000 4.326 760 K HA -0.182 4.134 4.320 -0.008 0.000 0.299 760 K C -1.138 175.576 176.600 0.189 0.000 1.005 760 K CA 0.052 56.442 56.287 0.172 0.000 0.935 760 K CB -1.851 30.741 32.500 0.154 0.000 1.551 760 K HN -0.083 nan 8.250 nan 0.000 0.438 761 L N 0.931 122.251 121.223 0.162 0.000 2.331 761 L HA 0.499 4.834 4.340 -0.008 0.000 0.275 761 L C 1.160 178.092 176.870 0.103 0.000 1.022 761 L CA -0.290 54.640 54.840 0.149 0.000 0.812 761 L CB 1.670 43.791 42.059 0.104 0.000 1.257 761 L HN 0.534 nan 8.230 nan 0.000 0.435 762 S N 0.993 116.770 115.700 0.128 0.000 2.666 762 S HA 0.661 5.127 4.470 -0.008 0.000 0.279 762 S C 1.026 175.662 174.600 0.061 0.000 1.149 762 S CA 0.042 58.308 58.200 0.109 0.000 1.020 762 S CB 0.805 64.098 63.200 0.155 0.000 1.127 762 S HN 0.643 nan 8.310 nan 0.000 0.537 763 A N -0.376 122.476 122.820 0.053 0.000 1.903 763 A HA 0.035 4.351 4.320 -0.008 0.000 0.213 763 A C 2.434 180.047 177.584 0.048 0.000 1.185 763 A CA 1.045 53.080 52.037 -0.002 0.000 0.628 763 A CB -1.579 17.415 19.000 -0.010 0.000 0.830 763 A HN 1.050 nan 8.150 nan 0.000 0.446 764 C N 0.181 119.528 119.300 0.078 0.000 2.403 764 C HA -0.179 4.276 4.460 -0.008 0.000 0.279 764 C C 2.120 177.206 174.990 0.159 0.000 1.269 764 C CA 1.720 60.800 59.018 0.102 0.000 1.774 764 C CB -1.351 26.467 27.740 0.130 0.000 1.993 764 C HN 0.612 nan 8.230 nan 0.000 0.496 765 D N 0.477 120.987 120.400 0.182 0.000 2.091 765 D HA -0.050 4.585 4.640 -0.008 0.000 0.199 765 D C 2.198 178.540 176.300 0.070 0.000 0.980 765 D CA 1.331 55.467 54.000 0.226 0.000 0.831 765 D CB -0.534 40.401 40.800 0.225 0.000 0.987 765 D HN 0.511 nan 8.370 nan 0.000 0.460 766 L N 0.378 121.621 121.223 0.034 0.000 2.027 766 L HA -0.158 4.177 4.340 -0.008 0.000 0.206 766 L C 2.714 179.730 176.870 0.243 0.000 1.074 766 L CA 0.837 55.730 54.840 0.088 0.000 0.745 766 L CB -0.529 41.440 42.059 -0.150 0.000 0.898 766 L HN 0.116 nan 8.230 nan 0.000 0.433 767 C N -0.296 119.124 119.300 0.199 0.000 2.413 767 C HA -0.178 4.277 4.460 -0.008 0.000 0.277 767 C C 2.744 177.814 174.990 0.133 0.000 1.265 767 C CA 0.799 59.928 59.018 0.184 0.000 1.752 767 C CB -0.825 26.974 27.740 0.099 0.000 1.998 767 C HN 0.530 nan 8.230 nan 0.000 0.489 768 E N 0.502 120.784 120.200 0.138 0.000 2.106 768 E HA -0.139 4.207 4.350 -0.008 0.000 0.192 768 E C 1.989 178.672 176.600 0.138 0.000 0.984 768 E CA 0.980 57.461 56.400 0.134 0.000 0.806 768 E CB -0.050 29.779 29.700 0.215 0.000 0.750 768 E HN 0.643 nan 8.360 nan 0.000 0.458 769 I N 0.636 121.293 120.570 0.144 0.000 2.193 769 I HA -0.215 3.950 4.170 -0.008 0.000 0.240 769 I C 2.619 178.873 176.117 0.228 0.000 1.084 769 I CA 0.900 62.283 61.300 0.139 0.000 1.365 769 I CB -0.393 37.640 38.000 0.055 0.000 1.064 769 I HN 0.122 nan 8.210 nan 0.000 0.410 770 A N 1.184 124.214 122.820 0.351 0.000 1.883 770 A HA -0.288 4.027 4.320 -0.008 0.000 0.217 770 A C 2.419 180.056 177.584 0.087 0.000 1.186 770 A CA 2.165 54.349 52.037 0.246 0.000 0.624 770 A CB -0.816 18.248 19.000 0.107 0.000 0.822 770 A HN 0.429 nan 8.150 nan 0.000 0.444 771 R N 0.924 121.469 120.500 0.075 0.000 2.103 771 R HA -0.226 4.109 4.340 -0.008 0.000 0.234 771 R C 1.613 177.995 176.300 0.137 0.000 1.132 771 R CA 2.266 58.406 56.100 0.066 0.000 0.925 771 R CB -0.641 29.688 30.300 0.048 0.000 0.842 771 R HN 0.684 nan 8.270 nan 0.000 0.430 772 N N 0.863 119.628 118.700 0.108 0.000 2.515 772 N HA -0.093 4.642 4.740 -0.008 0.000 0.191 772 N C 1.169 176.768 175.510 0.149 0.000 1.182 772 N CA 0.999 54.125 53.050 0.127 0.000 0.879 772 N CB 0.215 38.698 38.487 -0.007 0.000 0.984 772 N HN 0.453 nan 8.380 nan 0.000 0.453 773 S N -0.290 115.488 115.700 0.130 0.000 2.362 773 S HA -0.040 4.425 4.470 -0.008 0.000 0.221 773 S C 1.904 176.562 174.600 0.098 0.000 1.032 773 S CA 0.672 58.940 58.200 0.113 0.000 0.973 773 S CB -0.809 62.459 63.200 0.114 0.000 0.849 773 S HN 0.027 nan 8.310 nan 0.000 0.465 774 V N 0.882 120.832 119.914 0.061 0.000 2.332 774 V HA -0.169 3.946 4.120 -0.008 0.000 0.248 774 V C 2.348 178.468 176.094 0.043 0.000 1.055 774 V CA 1.930 64.239 62.300 0.015 0.000 1.038 774 V CB -1.070 30.720 31.823 -0.055 0.000 0.651 774 V HN 0.505 nan 8.190 nan 0.000 0.450 775 Y N -0.021 120.276 120.300 -0.005 0.000 2.333 775 Y HA -0.243 4.303 4.550 -0.007 0.000 0.290 775 Y C 2.617 178.553 175.900 0.060 0.000 1.144 775 Y CA 1.889 59.990 58.100 0.002 0.000 1.228 775 Y CB -0.246 38.206 38.460 -0.013 0.000 0.985 775 Y HN 0.300 nan 8.280 nan 0.000 0.542 776 Q N -0.544 119.374 119.800 0.196 0.000 2.331 776 Q HA -0.027 4.308 4.340 -0.008 0.000 0.203 776 Q C 1.279 177.391 176.000 0.186 0.000 0.944 776 Q CA 0.250 56.153 55.803 0.167 0.000 0.892 776 Q CB 0.129 28.944 28.738 0.128 0.000 0.983 776 Q HN 0.285 nan 8.270 nan 0.000 0.482 777 S N -1.741 114.065 115.700 0.177 0.000 2.606 777 S HA 0.194 4.660 4.470 -0.008 0.000 0.257 777 S C 0.873 175.601 174.600 0.214 0.000 1.327 777 S CA 0.193 58.530 58.200 0.227 0.000 0.984 777 S CB 1.080 64.496 63.200 0.361 0.000 0.941 777 S HN 0.367 nan 8.310 nan 0.000 0.576 778 G N 0.925 109.816 108.800 0.151 0.000 3.393 778 G HA2 0.305 4.260 3.960 -0.008 0.000 0.255 778 G HA3 0.305 4.260 3.960 -0.008 0.000 0.255 778 G C -0.084 174.823 174.900 0.012 0.000 1.097 778 G CA -0.455 44.664 45.100 0.032 0.000 0.780 778 G HN 0.525 nan 8.290 nan 0.000 0.540 779 F N 1.832 121.818 119.950 0.060 0.000 2.440 779 F HA 0.328 4.851 4.527 -0.008 0.000 0.323 779 F C 1.590 177.398 175.800 0.013 0.000 1.192 779 F CA -0.577 57.455 58.000 0.053 0.000 1.252 779 F CB 0.748 39.830 39.000 0.136 0.000 1.214 779 F HN 0.044 nan 8.300 nan 0.000 0.578 780 S N -0.558 115.270 115.700 0.213 0.000 2.558 780 S HA -0.111 4.355 4.470 -0.008 0.000 0.291 780 S C 1.001 175.687 174.600 0.144 0.000 1.306 780 S CA -0.013 58.261 58.200 0.123 0.000 1.056 780 S CB 0.120 63.365 63.200 0.074 0.000 0.836 780 S HN 0.897 nan 8.310 nan 0.000 0.504 781 H N 2.976 122.090 119.070 0.073 0.000 2.387 781 H HA -0.108 4.443 4.556 -0.008 0.000 0.299 781 H C 2.068 177.461 175.328 0.108 0.000 1.099 781 H CA 1.514 57.670 56.048 0.179 0.000 1.315 781 H CB -0.592 29.282 29.762 0.188 0.000 1.380 781 H HN 0.821 nan 8.280 nan 0.000 0.513 782 A N 0.552 123.571 122.820 0.331 0.000 1.986 782 A HA -0.156 4.159 4.320 -0.008 0.000 0.220 782 A C 2.229 179.797 177.584 -0.028 0.000 1.171 782 A CA 1.716 53.859 52.037 0.177 0.000 0.640 782 A CB -0.506 18.516 19.000 0.037 0.000 0.811 782 A HN 0.494 nan 8.150 nan 0.000 0.451 783 L N -1.702 119.396 121.223 -0.209 0.000 2.408 783 L HA 0.231 4.566 4.340 -0.008 0.000 0.215 783 L C 1.998 178.431 176.870 -0.729 0.000 1.081 783 L CA 1.387 55.809 54.840 -0.697 0.000 0.840 783 L CB -0.427 41.004 42.059 -1.047 0.000 1.002 783 L HN 0.263 nan 8.230 nan 0.000 0.468 784 K N -0.846 119.364 120.400 -0.317 0.000 1.985 784 K HA -0.112 4.203 4.320 -0.008 0.000 0.210 784 K C 2.098 178.652 176.600 -0.077 0.000 1.047 784 K CA 1.790 57.944 56.287 -0.222 0.000 0.932 784 K CB -0.198 31.965 32.500 -0.561 0.000 0.716 784 K HN 0.189 nan 8.250 nan 0.000 0.439 785 S N 0.190 115.935 115.700 0.076 0.000 2.381 785 S HA -0.266 4.199 4.470 -0.008 0.000 0.230 785 S C 1.905 176.588 174.600 0.139 0.000 1.052 785 S CA 2.002 60.318 58.200 0.192 0.000 1.068 785 S CB -0.583 62.693 63.200 0.126 0.000 0.918 785 S HN 0.412 nan 8.310 nan 0.000 0.448 786 H N -0.445 118.597 119.070 -0.048 0.000 2.462 786 H HA -0.028 4.523 4.556 -0.008 0.000 0.292 786 H C 1.633 176.999 175.328 0.065 0.000 1.049 786 H CA 1.353 57.372 56.048 -0.049 0.000 1.334 786 H CB -0.119 29.538 29.762 -0.175 0.000 1.404 786 H HN 0.402 nan 8.280 nan 0.000 0.544 787 W N 0.366 121.555 121.300 -0.185 0.000 2.526 787 W HA 0.098 4.753 4.660 -0.008 0.000 0.294 787 W C 2.110 178.519 176.519 -0.184 0.000 1.181 787 W CA 1.077 58.269 57.345 -0.255 0.000 1.373 787 W CB -0.436 28.891 29.460 -0.222 0.000 1.112 787 W HN 0.297 nan 8.180 nan 0.000 0.545 788 I N -2.309 118.348 120.570 0.144 0.000 3.325 788 I HA 0.616 4.781 4.170 -0.008 0.000 0.237 788 I C 0.963 177.151 176.117 0.118 0.000 1.068 788 I CA 0.600 61.961 61.300 0.101 0.000 1.511 788 I CB -0.796 37.267 38.000 0.105 0.000 1.409 788 I HN -0.154 nan 8.210 nan 0.000 0.464 789 G N 1.069 109.981 108.800 0.186 0.000 2.667 789 G HA2 0.284 4.240 3.960 -0.008 0.000 0.294 789 G HA3 0.284 4.240 3.960 -0.008 0.000 0.294 789 G C -0.227 174.801 174.900 0.214 0.000 1.467 789 G CA -0.271 44.931 45.100 0.169 0.000 0.852 789 G HN 0.391 nan 8.290 nan 0.000 0.521 790 K N -0.734 119.750 120.400 0.141 0.000 2.504 790 K HA 0.085 4.401 4.320 -0.008 0.000 0.195 790 K C 0.029 176.703 176.600 0.124 0.000 1.036 790 K CA 0.897 57.262 56.287 0.130 0.000 0.984 790 K CB 0.489 33.070 32.500 0.136 0.000 0.788 790 K HN 0.274 nan 8.250 nan 0.000 0.488 791 D N 0.748 121.149 120.400 0.003 0.000 2.398 791 D HA 0.002 4.637 4.640 -0.008 0.000 0.210 791 D C 1.252 177.303 176.300 -0.416 0.000 1.094 791 D CA -0.192 53.642 54.000 -0.278 0.000 0.839 791 D CB 0.131 40.818 40.800 -0.189 0.000 0.963 791 D HN 0.408 nan 8.370 nan 0.000 0.506 792 Y N 1.006 121.275 120.300 -0.052 0.000 2.228 792 Y HA -0.375 4.170 4.550 -0.008 0.000 0.285 792 Y C 1.972 177.817 175.900 -0.091 0.000 1.178 792 Y CA 1.316 59.422 58.100 0.010 0.000 1.202 792 Y CB -1.155 37.295 38.460 -0.016 0.000 0.974 792 Y HN -0.015 nan 8.280 nan 0.000 0.527 793 Y N 0.461 120.178 120.300 -0.970 0.000 2.716 793 Y HA 0.171 4.716 4.550 -0.008 0.000 0.302 793 Y C 0.429 175.969 175.900 -0.600 0.000 1.160 793 Y CA -0.725 56.773 58.100 -1.002 0.000 1.362 793 Y CB -1.021 36.151 38.460 -2.147 0.000 0.988 793 Y HN -0.013 nan 8.280 nan 0.000 0.546 794 K N 2.148 122.140 120.400 -0.679 0.000 2.276 794 K HA 0.152 4.467 4.320 -0.008 0.000 0.285 794 K C 0.229 176.700 176.600 -0.214 0.000 1.062 794 K CA -0.590 55.419 56.287 -0.463 0.000 0.918 794 K CB 0.487 32.703 32.500 -0.474 0.000 1.055 794 K HN -0.068 nan 8.250 nan 0.000 0.477 795 R N 2.750 123.148 120.500 -0.169 0.000 2.480 795 R HA 0.143 4.478 4.340 -0.008 0.000 0.303 795 R C 0.180 176.418 176.300 -0.103 0.000 0.985 795 R CA 1.556 57.580 56.100 -0.127 0.000 1.051 795 R CB -0.878 29.374 30.300 -0.079 0.000 0.935 795 R HN 0.889 nan 8.270 nan 0.000 0.410 796 G N 5.692 114.418 108.800 -0.122 0.000 2.526 796 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.250 796 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.250 796 G C -2.155 172.726 174.900 -0.031 0.000 1.289 796 G CA -0.342 44.718 45.100 -0.066 0.000 0.947 796 G HN 0.415 nan 8.290 nan 0.000 0.517 797 P HA 0.034 nan 4.420 nan 0.000 0.215 797 P C 1.310 178.704 177.300 0.158 0.000 1.157 797 P CA 1.963 65.149 63.100 0.143 0.000 0.863 797 P CB -0.235 31.655 31.700 0.317 0.000 0.787 798 D N -0.648 119.824 120.400 0.119 0.000 2.403 798 D HA -0.038 4.598 4.640 -0.008 0.000 0.227 798 D C 1.503 177.803 176.300 -0.000 0.000 0.995 798 D CA 0.819 54.869 54.000 0.082 0.000 0.928 798 D CB -1.420 39.388 40.800 0.014 0.000 0.887 798 D HN 0.246 nan 8.370 nan 0.000 0.529 799 G N 0.153 108.941 108.800 -0.020 0.000 3.502 799 G HA2 -0.003 3.952 3.960 -0.008 0.000 0.267 799 G HA3 -0.003 3.952 3.960 -0.008 0.000 0.267 799 G C -0.002 174.913 174.900 0.025 0.000 1.090 799 G CA -0.647 44.418 45.100 -0.059 0.000 0.795 799 G HN 0.395 nan 8.290 nan 0.000 0.535 800 N N 0.165 118.881 118.700 0.028 0.000 2.461 800 N HA 0.119 4.854 4.740 -0.008 0.000 0.284 800 N C -2.003 173.506 175.510 -0.003 0.000 1.049 800 N CA -0.497 52.570 53.050 0.028 0.000 0.889 800 N CB 2.305 40.776 38.487 -0.026 0.000 1.365 800 N HN -0.150 nan 8.380 nan 0.000 0.499 801 D N 4.907 125.320 120.400 0.021 0.000 2.483 801 D HA 0.045 4.680 4.640 -0.008 0.000 0.220 801 D C 1.579 177.846 176.300 -0.055 0.000 1.173 801 D CA -0.608 53.398 54.000 0.009 0.000 0.964 801 D CB 0.002 40.840 40.800 0.063 0.000 1.046 801 D HN 0.712 nan 8.370 nan 0.000 0.517 802 I N 2.783 123.234 120.570 -0.198 0.000 2.462 802 I HA -0.353 3.812 4.170 -0.008 0.000 0.259 802 I C 0.974 176.960 176.117 -0.219 0.000 1.156 802 I CA 1.621 62.741 61.300 -0.300 0.000 1.417 802 I CB -0.081 37.555 38.000 -0.607 0.000 1.088 802 I HN 0.406 nan 8.210 nan 0.000 0.442 803 H N 0.521 119.532 119.070 -0.098 0.000 2.545 803 H HA 0.028 4.579 4.556 -0.008 0.000 0.282 803 H C 1.456 176.753 175.328 -0.051 0.000 1.020 803 H CA 0.992 57.007 56.048 -0.055 0.000 1.243 803 H CB 0.221 29.973 29.762 -0.016 0.000 1.377 803 H HN 0.368 nan 8.280 nan 0.000 0.581 804 K N -1.746 118.675 120.400 0.035 0.000 2.477 804 K HA 0.122 4.437 4.320 -0.008 0.000 0.208 804 K C 0.804 177.363 176.600 -0.069 0.000 1.117 804 K CA 0.254 56.533 56.287 -0.013 0.000 1.039 804 K CB 1.234 33.740 32.500 0.009 0.000 0.937 804 K HN -0.012 nan 8.250 nan 0.000 0.570 805 T N 0.018 114.524 114.554 -0.081 0.000 2.964 805 T HA -0.001 4.344 4.350 -0.008 0.000 0.249 805 T C 0.382 175.010 174.700 -0.121 0.000 1.000 805 T CA 0.272 62.319 62.100 -0.088 0.000 0.992 805 T CB 0.043 68.877 68.868 -0.056 0.000 1.087 805 T HN 0.255 nan 8.240 nan 0.000 0.489 806 N N 0.671 119.277 118.700 -0.157 0.000 2.708 806 N HA -0.154 4.581 4.740 -0.008 0.000 0.251 806 N C -0.470 174.957 175.510 -0.138 0.000 1.123 806 N CA 0.918 53.865 53.050 -0.171 0.000 0.739 806 N CB -1.529 36.854 38.487 -0.173 0.000 1.113 806 N HN 0.407 nan 8.380 nan 0.000 0.561 807 V N -1.199 118.632 119.914 -0.139 0.000 2.448 807 V HA 0.727 4.842 4.120 -0.008 0.000 0.295 807 V C -2.354 173.648 176.094 -0.154 0.000 1.025 807 V CA -2.016 60.229 62.300 -0.092 0.000 0.859 807 V CB 1.801 33.605 31.823 -0.031 0.000 0.988 807 V HN -0.046 nan 8.190 nan 0.000 0.431 808 P HA 0.046 nan 4.420 nan 0.000 0.257 808 P C 0.035 177.357 177.300 0.036 0.000 1.162 808 P CA 0.560 63.689 63.100 0.048 0.000 0.762 808 P CB 0.230 31.990 31.700 0.099 0.000 0.753 809 H N 3.381 122.234 119.070 -0.362 0.000 2.460 809 H HA -0.163 4.388 4.556 -0.008 0.000 0.297 809 H C 1.716 176.773 175.328 -0.451 0.000 1.103 809 H CA 1.114 56.812 56.048 -0.583 0.000 1.292 809 H CB -1.245 27.720 29.762 -1.328 0.000 1.376 809 H HN 0.500 nan 8.280 nan 0.000 0.531 810 I N 0.124 120.622 120.570 -0.121 0.000 2.761 810 I HA -0.107 4.058 4.170 -0.008 0.000 0.261 810 I C 2.344 178.578 176.117 0.195 0.000 1.198 810 I CA 0.895 62.219 61.300 0.041 0.000 1.482 810 I CB 0.001 38.019 38.000 0.029 0.000 1.100 810 I HN 0.040 nan 8.210 nan 0.000 0.445 811 R N 1.275 121.872 120.500 0.162 0.000 2.062 811 R HA -0.082 4.253 4.340 -0.008 0.000 0.226 811 R C 2.176 178.583 176.300 0.177 0.000 1.125 811 R CA 2.298 58.521 56.100 0.204 0.000 0.966 811 R CB -1.296 29.104 30.300 0.167 0.000 0.861 811 R HN 0.348 nan 8.270 nan 0.000 0.433 812 V N 0.926 120.896 119.914 0.093 0.000 2.667 812 V HA -0.096 4.019 4.120 -0.008 0.000 0.252 812 V C 1.988 178.134 176.094 0.087 0.000 1.065 812 V CA 2.294 64.622 62.300 0.047 0.000 1.083 812 V CB -0.340 31.470 31.823 -0.022 0.000 0.692 812 V HN 0.601 nan 8.190 nan 0.000 0.468 813 E N -0.670 119.627 120.200 0.162 0.000 2.110 813 E HA -0.255 4.090 4.350 -0.008 0.000 0.193 813 E C 2.008 178.714 176.600 0.176 0.000 0.988 813 E CA 1.689 58.216 56.400 0.211 0.000 0.804 813 E CB -0.351 29.557 29.700 0.347 0.000 0.745 813 E HN 0.738 nan 8.360 nan 0.000 0.458 814 F N 1.686 121.685 119.950 0.081 0.000 2.134 814 F HA -0.129 4.393 4.527 -0.008 0.000 0.299 814 F C 2.218 178.026 175.800 0.014 0.000 1.097 814 F CA 1.410 59.425 58.000 0.025 0.000 1.264 814 F CB -0.054 38.834 39.000 -0.186 0.000 1.001 814 F HN -0.110 nan 8.300 nan 0.000 0.479 815 R N 0.145 120.576 120.500 -0.114 0.000 2.092 815 R HA -0.148 4.187 4.340 -0.008 0.000 0.231 815 R C 1.872 178.106 176.300 -0.110 0.000 1.119 815 R CA 1.624 57.606 56.100 -0.196 0.000 0.970 815 R CB -0.985 29.269 30.300 -0.077 0.000 0.864 815 R HN 0.378 nan 8.270 nan 0.000 0.440 816 D N -0.399 119.977 120.400 -0.040 0.000 2.183 816 D HA -0.102 4.534 4.640 -0.008 0.000 0.203 816 D C 1.665 178.043 176.300 0.129 0.000 0.969 816 D CA 1.173 55.202 54.000 0.048 0.000 0.842 816 D CB 0.140 40.960 40.800 0.034 0.000 0.957 816 D HN -0.023 nan 8.370 nan 0.000 0.484 817 T N -0.993 113.571 114.554 0.016 0.000 3.014 817 T HA -0.005 4.340 4.350 -0.008 0.000 0.263 817 T C 1.662 176.323 174.700 -0.064 0.000 1.078 817 T CA 0.512 62.611 62.100 -0.002 0.000 1.135 817 T CB -0.222 68.649 68.868 0.005 0.000 0.895 817 T HN 0.135 nan 8.240 nan 0.000 0.480 818 I N -0.087 120.369 120.570 -0.189 0.000 2.500 818 I HA 0.114 4.279 4.170 -0.008 0.000 0.252 818 I C 1.710 177.847 176.117 0.035 0.000 1.142 818 I CA 0.710 61.898 61.300 -0.186 0.000 1.451 818 I CB -0.324 37.394 38.000 -0.471 0.000 1.093 818 I HN 0.476 nan 8.210 nan 0.000 0.430 819 W N 1.553 122.822 121.300 -0.051 0.000 2.407 819 W HA -0.155 4.500 4.660 -0.008 0.000 0.305 819 W C 2.538 179.039 176.519 -0.030 0.000 1.196 819 W CA 1.968 59.322 57.345 0.015 0.000 1.311 819 W CB -0.417 28.955 29.460 -0.147 0.000 1.135 819 W HN -0.006 nan 8.180 nan 0.000 0.514 820 K N 0.678 121.012 120.400 -0.111 0.000 2.074 820 K HA -0.294 4.022 4.320 -0.008 0.000 0.209 820 K C 2.072 178.484 176.600 -0.312 0.000 1.048 820 K CA 2.324 58.416 56.287 -0.324 0.000 0.926 820 K CB -0.484 32.002 32.500 -0.022 0.000 0.713 820 K HN 0.284 nan 8.250 nan 0.000 0.444 821 E N -0.167 119.932 120.200 -0.169 0.000 2.038 821 E HA -0.210 4.135 4.350 -0.008 0.000 0.195 821 E C 1.896 178.411 176.600 -0.142 0.000 1.000 821 E CA 1.449 57.776 56.400 -0.123 0.000 0.803 821 E CB 0.089 29.749 29.700 -0.067 0.000 0.750 821 E HN 0.284 nan 8.360 nan 0.000 0.448 822 E N 0.110 120.235 120.200 -0.124 0.000 2.058 822 E HA -0.209 4.136 4.350 -0.008 0.000 0.194 822 E C 2.091 178.579 176.600 -0.188 0.000 0.997 822 E CA 0.885 57.251 56.400 -0.058 0.000 0.801 822 E CB -0.266 29.499 29.700 0.108 0.000 0.746 822 E HN 0.341 nan 8.360 nan 0.000 0.450 823 M N 0.738 120.075 119.600 -0.438 0.000 2.106 823 M HA -0.185 4.291 4.480 -0.008 0.000 0.259 823 M C 2.095 178.213 176.300 -0.304 0.000 1.068 823 M CA 1.472 56.466 55.300 -0.510 0.000 1.100 823 M CB -0.844 31.266 32.600 -0.818 0.000 1.351 823 M HN 0.039 nan 8.290 nan 0.000 0.404 824 Q N -0.250 119.398 119.800 -0.253 0.000 2.124 824 Q HA -0.201 4.134 4.340 -0.008 0.000 0.202 824 Q C 1.969 177.864 176.000 -0.176 0.000 0.977 824 Q CA 1.477 57.185 55.803 -0.160 0.000 0.850 824 Q CB -0.491 28.166 28.738 -0.134 0.000 0.901 824 Q HN 0.525 nan 8.270 nan 0.000 0.429 825 Q N 0.062 119.743 119.800 -0.198 0.000 2.084 825 Q HA -0.102 4.234 4.340 -0.008 0.000 0.202 825 Q C 1.906 177.577 176.000 -0.548 0.000 0.978 825 Q CA 1.531 57.157 55.803 -0.294 0.000 0.844 825 Q CB -0.302 28.341 28.738 -0.158 0.000 0.898 825 Q HN 0.262 nan 8.270 nan 0.000 0.426 826 V N -1.037 118.677 119.914 -0.332 0.000 2.649 826 V HA -0.048 4.068 4.120 -0.008 0.000 0.248 826 V C 0.533 176.534 176.094 -0.156 0.000 1.054 826 V CA 0.982 63.138 62.300 -0.240 0.000 1.073 826 V CB -0.257 31.566 31.823 0.001 0.000 0.699 826 V HN 0.393 nan 8.190 nan 0.000 0.463 827 Y N 3.647 123.875 120.300 -0.119 0.000 2.718 827 Y HA 0.425 4.970 4.550 -0.008 0.000 0.322 827 Y C 1.261 177.094 175.900 -0.111 0.000 1.122 827 Y CA -1.473 56.577 58.100 -0.083 0.000 1.348 827 Y CB -0.849 37.564 38.460 -0.079 0.000 1.174 827 Y HN 0.360 nan 8.280 nan 0.000 0.523 828 L N -0.825 120.376 121.223 -0.037 0.000 4.458 828 L HA -0.330 4.006 4.340 -0.008 0.000 0.497 828 L C 0.816 177.652 176.870 -0.058 0.000 1.004 828 L CA 1.186 55.961 54.840 -0.109 0.000 0.631 828 L CB -1.834 40.161 42.059 -0.107 0.000 1.545 828 L HN 0.584 nan 8.230 nan 0.000 0.725 829 G N 0.151 108.919 108.800 -0.052 0.000 2.308 829 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.221 829 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.221 829 G C 0.381 175.266 174.900 -0.025 0.000 1.032 829 G CA 0.279 45.353 45.100 -0.042 0.000 0.623 829 G HN 0.468 nan 8.290 nan 0.000 0.506 830 K N 1.805 122.199 120.400 -0.010 0.000 2.559 830 K HA 0.735 5.050 4.320 -0.008 0.000 0.236 830 K C 0.434 177.009 176.600 -0.042 0.000 1.185 830 K CA 0.321 56.589 56.287 -0.031 0.000 1.157 830 K CB 0.645 33.115 32.500 -0.049 0.000 1.782 830 K HN 0.795 nan 8.250 nan 0.000 0.419 831 A N 1.034 123.851 122.820 -0.007 0.000 2.354 831 A HA 0.276 4.591 4.320 -0.008 0.000 0.269 831 A C 1.554 179.129 177.584 -0.015 0.000 1.109 831 A CA -0.593 51.462 52.037 0.030 0.000 0.800 831 A CB 0.496 19.506 19.000 0.016 0.000 1.045 831 A HN 0.224 nan 8.150 nan 0.000 0.489 832 V N 2.538 122.459 119.914 0.011 0.000 2.233 832 V HA -0.354 3.761 4.120 -0.008 0.000 0.252 832 V C 1.926 178.044 176.094 0.040 0.000 1.063 832 V CA 2.723 65.029 62.300 0.011 0.000 1.032 832 V CB -1.456 30.431 31.823 0.106 0.000 0.645 832 V HN 1.012 nan 8.190 nan 0.000 0.446 833 I N -2.808 117.806 120.570 0.074 0.000 4.806 833 I HA -0.347 3.818 4.170 -0.008 0.000 0.040 833 I C 0.756 176.953 176.117 0.134 0.000 0.633 833 I CA 0.528 61.879 61.300 0.085 0.000 0.565 833 I CB -1.421 36.604 38.000 0.042 0.000 0.553 833 I HN 0.545 nan 8.210 nan 0.000 0.152 834 S N 1.512 117.272 115.700 0.100 0.000 3.828 834 S HA -0.188 4.277 4.470 -0.008 0.000 0.853 834 S C 0.180 174.825 174.600 0.075 0.000 1.181 834 S CA 1.249 59.505 58.200 0.092 0.000 1.026 834 S CB -0.007 63.259 63.200 0.109 0.000 1.377 834 S HN 0.496 nan 8.310 nan 0.000 0.295 835 D N 3.950 124.376 120.400 0.043 0.000 2.368 835 D HA 0.233 4.868 4.640 -0.008 0.000 0.218 835 D C 0.338 176.611 176.300 -0.045 0.000 1.112 835 D CA 0.230 54.233 54.000 0.004 0.000 0.834 835 D CB 0.371 41.169 40.800 -0.003 0.000 0.953 835 D HN 0.646 nan 8.370 nan 0.000 0.505 836 E N -0.222 119.965 120.200 -0.022 0.000 2.340 836 E HA 0.228 4.573 4.350 -0.008 0.000 0.273 836 E C 0.701 177.283 176.600 -0.029 0.000 0.891 836 E CA -0.676 55.674 56.400 -0.083 0.000 0.757 836 E CB 2.998 32.682 29.700 -0.026 0.000 1.231 836 E HN -0.293 nan 8.360 nan 0.000 0.439 837 V N 1.024 120.896 119.914 -0.070 0.000 2.270 837 V HA 0.001 4.116 4.120 -0.008 0.000 0.196 837 V C 0.459 176.636 176.094 0.138 0.000 0.926 837 V CA 0.468 62.783 62.300 0.025 0.000 1.068 837 V CB -0.306 31.592 31.823 0.126 0.000 0.681 837 V HN 0.463 nan 8.190 nan 0.000 0.475 838 V N -0.058 120.032 119.914 0.293 0.000 2.827 838 V HA 0.359 4.474 4.120 -0.008 0.000 0.250 838 V C -2.560 173.811 176.094 0.462 0.000 1.755 838 V CA -1.110 61.406 62.300 0.360 0.000 0.888 838 V CB 1.284 33.213 31.823 0.177 0.000 1.303 838 V HN 0.773 nan 8.190 nan 0.000 0.470 839 P HA 0.000 nan 4.420 nan 0.000 0.216 839 P CA 0.000 63.293 63.100 0.322 0.000 0.800 839 P CB 0.000 31.837 31.700 0.228 0.000 0.726