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 3cdp_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 2.080 117.778 115.700 -0.003 0.000 2.470 208 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 208 S C 1.771 176.371 174.600 0.000 0.000 1.006 208 S CA 0.609 58.806 58.200 -0.005 0.000 0.934 208 S CB 0.124 63.319 63.200 -0.009 0.000 0.778 208 S HN 0.556 nan 8.310 nan 0.000 0.517 209 A N 2.114 124.936 122.820 0.004 0.000 1.969 209 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 209 A C 1.992 179.584 177.584 0.013 0.000 1.169 209 A CA 1.476 53.518 52.037 0.009 0.000 0.635 209 A CB -0.622 18.383 19.000 0.009 0.000 0.810 209 A HN 0.439 nan 8.150 nan 0.000 0.445 210 D N -0.107 120.298 120.400 0.009 0.000 2.149 210 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 210 D C 1.916 178.225 176.300 0.013 0.000 0.972 210 D CA 0.826 54.833 54.000 0.011 0.000 0.835 210 D CB -0.085 40.719 40.800 0.005 0.000 0.966 210 D HN 0.456 nan 8.370 nan 0.000 0.476 211 L N 0.455 121.684 121.223 0.010 0.000 2.141 211 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 211 L C 2.438 179.322 176.870 0.024 0.000 1.094 211 L CA 0.680 55.527 54.840 0.011 0.000 0.763 211 L CB -0.147 41.910 42.059 -0.002 0.000 0.908 211 L HN -0.128 nan 8.230 nan 0.000 0.437 212 R N 0.258 120.772 120.500 0.023 0.000 2.115 212 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 212 R C 2.287 178.622 176.300 0.057 0.000 1.111 212 R CA 1.232 57.352 56.100 0.034 0.000 0.976 212 R CB -0.906 29.409 30.300 0.025 0.000 0.870 212 R HN 0.332 nan 8.270 nan 0.000 0.445 213 A N 1.474 124.326 122.820 0.053 0.000 1.858 213 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 213 A C 2.221 179.866 177.584 0.102 0.000 1.190 213 A CA 1.325 53.405 52.037 0.070 0.000 0.617 213 A CB -0.693 18.337 19.000 0.050 0.000 0.827 213 A HN 0.231 nan 8.150 nan 0.000 0.443 214 L N -0.229 121.038 121.223 0.074 0.000 2.079 214 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 214 L C 2.658 179.616 176.870 0.148 0.000 1.081 214 L CA 2.184 57.074 54.840 0.084 0.000 0.752 214 L CB -0.630 41.450 42.059 0.035 0.000 0.896 214 L HN 0.374 nan 8.230 nan 0.000 0.433 215 A N -0.720 122.171 122.820 0.118 0.000 1.883 215 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 215 A C 2.303 180.000 177.584 0.188 0.000 1.186 215 A CA 2.088 54.202 52.037 0.129 0.000 0.624 215 A CB -0.536 18.509 19.000 0.075 0.000 0.822 215 A HN 0.409 nan 8.150 nan 0.000 0.444 216 K N -1.098 119.411 120.400 0.181 0.000 2.057 216 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 216 K C 1.911 178.646 176.600 0.225 0.000 1.050 216 K CA 1.711 58.125 56.287 0.212 0.000 0.935 216 K CB -0.581 32.010 32.500 0.153 0.000 0.715 216 K HN 0.796 nan 8.250 nan 0.000 0.439 217 H N 0.049 119.190 119.070 0.119 0.000 2.289 217 H HA -0.089 4.467 4.556 -0.000 0.000 0.296 217 H C 1.653 177.071 175.328 0.151 0.000 1.091 217 H CA 2.143 58.252 56.048 0.103 0.000 1.274 217 H CB -0.107 29.698 29.762 0.072 0.000 1.364 217 H HN 0.050 nan 8.280 nan 0.000 0.490 218 L N -0.716 120.752 121.223 0.407 0.000 2.083 218 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 218 L C 2.309 179.448 176.870 0.448 0.000 1.083 218 L CA 1.196 56.304 54.840 0.447 0.000 0.752 218 L CB -0.578 41.735 42.059 0.423 0.000 0.899 218 L HN 0.377 nan 8.230 nan 0.000 0.433 219 Y N 0.989 121.409 120.300 0.201 0.000 2.274 219 Y HA -0.275 4.275 4.550 0.000 0.000 0.290 219 Y C 2.181 178.193 175.900 0.185 0.000 1.145 219 Y CA 1.568 59.764 58.100 0.160 0.000 1.203 219 Y CB -0.422 38.086 38.460 0.079 0.000 0.984 219 Y HN 0.261 nan 8.280 nan 0.000 0.533 220 D N -0.995 119.396 120.400 -0.015 0.000 2.117 220 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 220 D C 2.085 178.315 176.300 -0.117 0.000 0.982 220 D CA 1.824 55.724 54.000 -0.167 0.000 0.828 220 D CB -0.002 40.711 40.800 -0.145 0.000 0.967 220 D HN 0.308 nan 8.370 nan 0.000 0.464 221 S N -1.107 114.577 115.700 -0.027 0.000 2.428 221 S HA -0.106 4.364 4.470 -0.000 0.000 0.230 221 S C 1.623 176.245 174.600 0.036 0.000 1.014 221 S CA 0.307 58.516 58.200 0.015 0.000 0.957 221 S CB -0.485 62.779 63.200 0.106 0.000 0.784 221 S HN 0.404 nan 8.310 nan 0.000 0.499 222 Y N 2.704 123.012 120.300 0.015 0.000 2.128 222 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 222 Y C 1.938 177.784 175.900 -0.091 0.000 1.154 222 Y CA 1.364 59.408 58.100 -0.093 0.000 1.149 222 Y CB -0.325 38.206 38.460 0.118 0.000 0.976 222 Y HN 0.113 nan 8.280 nan 0.000 0.505 223 I N 0.647 121.187 120.570 -0.051 0.000 2.226 223 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 223 I C 2.049 178.058 176.117 -0.181 0.000 1.100 223 I CA 1.662 62.886 61.300 -0.126 0.000 1.374 223 I CB -1.214 36.664 38.000 -0.204 0.000 1.057 223 I HN 0.301 nan 8.210 nan 0.000 0.413 224 K N 0.041 120.325 120.400 -0.194 0.000 2.288 224 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 224 K C 2.003 178.446 176.600 -0.262 0.000 1.048 224 K CA 0.893 57.068 56.287 -0.187 0.000 0.956 224 K CB 0.045 32.455 32.500 -0.150 0.000 0.746 224 K HN 0.131 nan 8.250 nan 0.000 0.461 225 S N -0.156 115.270 115.700 -0.457 0.000 2.502 225 S HA 0.178 4.648 4.470 -0.000 0.000 0.215 225 S C -0.329 173.803 174.600 -0.780 0.000 1.009 225 S CA -0.071 57.736 58.200 -0.655 0.000 0.908 225 S CB 0.329 63.015 63.200 -0.856 0.000 0.801 225 S HN 0.047 nan 8.310 nan 0.000 0.505 226 F N 1.580 121.350 119.950 -0.301 0.000 2.366 226 F HA 0.436 4.963 4.527 -0.000 0.000 0.366 226 F C -2.069 173.608 175.800 -0.204 0.000 1.096 226 F CA -2.690 55.131 58.000 -0.298 0.000 1.060 226 F CB 0.886 39.591 39.000 -0.492 0.000 1.282 226 F HN -0.106 nan 8.300 nan 0.000 0.450 227 P HA -0.151 nan 4.420 nan 0.000 0.218 227 P C 0.264 177.585 177.300 0.034 0.000 1.148 227 P CA 1.024 64.131 63.100 0.010 0.000 0.822 227 P CB 0.364 32.071 31.700 0.012 0.000 0.784 228 L N 0.400 121.653 121.223 0.050 0.000 2.426 228 L HA 0.289 4.629 4.340 -0.000 0.000 0.255 228 L C 0.427 177.331 176.870 0.056 0.000 1.080 228 L CA -0.686 54.186 54.840 0.053 0.000 0.960 228 L CB -0.642 41.448 42.059 0.052 0.000 1.326 228 L HN -0.112 nan 8.230 nan 0.000 0.441 229 T N -0.693 113.911 114.554 0.083 0.000 2.680 229 T HA 0.055 4.404 4.350 -0.000 0.000 0.314 229 T C 1.109 175.893 174.700 0.141 0.000 1.045 229 T CA 0.248 62.435 62.100 0.144 0.000 1.025 229 T CB 0.601 69.601 68.868 0.220 0.000 1.000 229 T HN 0.617 nan 8.240 nan 0.000 0.535 230 K N -0.014 120.497 120.400 0.186 0.000 2.155 230 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 230 K C 2.462 179.127 176.600 0.108 0.000 1.052 230 K CA 0.872 57.239 56.287 0.133 0.000 0.948 230 K CB -0.775 31.800 32.500 0.125 0.000 0.728 230 K HN 0.698 nan 8.250 nan 0.000 0.448 231 A N 1.919 124.814 122.820 0.124 0.000 1.851 231 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 231 A C 2.064 179.697 177.584 0.082 0.000 1.195 231 A CA 1.981 54.076 52.037 0.097 0.000 0.622 231 A CB -0.600 18.470 19.000 0.116 0.000 0.831 231 A HN 0.374 nan 8.150 nan 0.000 0.444 232 K N -0.455 119.998 120.400 0.089 0.000 2.063 232 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 232 K C 2.163 178.807 176.600 0.074 0.000 1.048 232 K CA 1.350 57.681 56.287 0.075 0.000 0.928 232 K CB -0.375 32.169 32.500 0.074 0.000 0.713 232 K HN 0.375 nan 8.250 nan 0.000 0.442 233 A N 1.641 124.511 122.820 0.084 0.000 1.892 233 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 233 A C 2.028 179.662 177.584 0.082 0.000 1.188 233 A CA 1.623 53.714 52.037 0.092 0.000 0.631 233 A CB -0.481 18.578 19.000 0.098 0.000 0.822 233 A HN 0.265 nan 8.150 nan 0.000 0.447 234 R N -0.202 120.339 120.500 0.069 0.000 2.090 234 R HA 0.070 4.410 4.340 -0.000 0.000 0.228 234 R C 2.370 178.693 176.300 0.038 0.000 1.110 234 R CA 1.351 57.483 56.100 0.052 0.000 0.973 234 R CB -1.711 28.614 30.300 0.042 0.000 0.869 234 R HN 0.513 nan 8.270 nan 0.000 0.440 235 A N 1.778 124.622 122.820 0.040 0.000 1.892 235 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 235 A C 2.332 179.931 177.584 0.025 0.000 1.188 235 A CA 1.553 53.608 52.037 0.030 0.000 0.631 235 A CB -0.606 18.415 19.000 0.036 0.000 0.822 235 A HN 0.219 nan 8.150 nan 0.000 0.447 236 I N -0.732 119.861 120.570 0.038 0.000 2.315 236 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 236 I C 2.354 178.476 176.117 0.008 0.000 1.117 236 I CA 0.978 62.299 61.300 0.034 0.000 1.404 236 I CB -0.356 37.683 38.000 0.065 0.000 1.071 236 I HN 0.285 nan 8.210 nan 0.000 0.419 237 L N 0.457 121.693 121.223 0.021 0.000 2.156 237 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 237 L C 1.290 178.129 176.870 -0.052 0.000 1.095 237 L CA 0.801 55.633 54.840 -0.013 0.000 0.770 237 L CB -0.470 41.623 42.059 0.056 0.000 0.914 237 L HN 0.363 nan 8.230 nan 0.000 0.439 238 T N -1.417 113.122 114.554 -0.024 0.000 2.738 238 T HA 0.245 4.595 4.350 -0.000 0.000 0.294 238 T C 0.970 175.645 174.700 -0.042 0.000 0.914 238 T CA -0.383 61.699 62.100 -0.031 0.000 1.052 238 T CB 0.878 69.738 68.868 -0.013 0.000 0.897 238 T HN 0.270 nan 8.240 nan 0.000 0.522 239 G N 3.286 112.047 108.800 -0.065 0.000 2.809 239 G HA2 0.079 4.039 3.960 -0.000 0.000 0.260 239 G HA3 0.079 4.039 3.960 -0.000 0.000 0.260 239 G C 0.835 175.709 174.900 -0.042 0.000 0.734 239 G CA -0.408 44.653 45.100 -0.065 0.000 2.020 239 G HN 0.640 nan 8.290 nan 0.000 0.578 240 K N -0.538 119.845 120.400 -0.029 0.000 2.638 240 K HA 0.051 4.371 4.320 -0.000 0.000 0.207 240 K C 1.070 177.663 176.600 -0.012 0.000 1.429 240 K CA 0.431 56.706 56.287 -0.019 0.000 0.957 240 K CB -0.518 31.973 32.500 -0.015 0.000 1.733 240 K HN 0.103 nan 8.250 nan 0.000 0.474 241 T N 3.769 118.319 114.554 -0.007 0.000 3.416 241 T HA 0.062 4.412 4.350 -0.000 0.000 0.247 241 T C 0.311 175.012 174.700 0.001 0.000 0.973 241 T CA 0.374 62.474 62.100 0.001 0.000 1.166 241 T CB -0.590 68.283 68.868 0.007 0.000 1.040 241 T HN 0.097 nan 8.240 nan 0.000 0.746 242 T N 1.522 116.075 114.554 -0.001 0.000 3.366 242 T HA 0.019 4.369 4.350 -0.000 0.000 0.249 242 T C 1.251 175.956 174.700 0.007 0.000 1.028 242 T CA -0.358 61.742 62.100 0.001 0.000 0.938 242 T CB -0.043 68.823 68.868 -0.004 0.000 1.046 242 T HN 0.474 nan 8.240 nan 0.000 0.587 243 D N 1.935 122.342 120.400 0.011 0.000 2.263 243 D HA -0.020 4.619 4.640 -0.000 0.000 0.208 243 D C 0.813 177.124 176.300 0.018 0.000 0.971 243 D CA 1.103 55.111 54.000 0.014 0.000 0.867 243 D CB 0.309 41.118 40.800 0.015 0.000 0.929 243 D HN 0.400 nan 8.370 nan 0.000 0.492 244 K N 0.158 120.571 120.400 0.022 0.000 2.530 244 K HA 0.133 4.453 4.320 -0.000 0.000 0.328 244 K C -1.493 175.128 176.600 0.035 0.000 1.266 244 K CA -0.103 56.202 56.287 0.030 0.000 1.084 244 K CB 1.117 33.638 32.500 0.035 0.000 1.379 244 K HN -0.223 nan 8.250 nan 0.000 0.491 245 S N 3.243 118.963 115.700 0.034 0.000 2.646 245 S HA 0.547 5.017 4.470 -0.000 0.000 0.276 245 S C -2.256 172.383 174.600 0.066 0.000 1.222 245 S CA -0.985 57.234 58.200 0.031 0.000 1.014 245 S CB 1.123 64.330 63.200 0.013 0.000 0.991 245 S HN 0.486 nan 8.310 nan 0.000 0.533 246 P HA 0.324 nan 4.420 nan 0.000 0.282 246 P C -1.049 176.350 177.300 0.165 0.000 1.249 246 P CA -0.471 62.708 63.100 0.132 0.000 0.806 246 P CB 0.464 32.246 31.700 0.137 0.000 0.984 247 F N 3.013 123.005 119.950 0.069 0.000 2.412 247 F HA 0.269 4.796 4.527 -0.000 0.000 0.348 247 F C -0.424 175.438 175.800 0.104 0.000 1.102 247 F CA -0.495 57.538 58.000 0.055 0.000 1.196 247 F CB 0.785 39.802 39.000 0.028 0.000 1.144 247 F HN 0.039 nan 8.300 nan 0.000 0.541 248 V N 6.855 126.366 119.914 -0.672 0.000 2.539 248 V HA 0.362 4.482 4.120 -0.000 0.000 0.292 248 V C -0.010 175.795 176.094 -0.482 0.000 1.045 248 V CA -0.808 61.283 62.300 -0.348 0.000 0.945 248 V CB 1.639 33.351 31.823 -0.184 0.000 0.993 248 V HN 0.463 nan 8.190 nan 0.000 0.464 249 I N 5.698 126.174 120.570 -0.157 0.000 2.411 249 I HA 0.340 4.509 4.170 -0.000 0.000 0.284 249 I C -0.296 175.703 176.117 -0.196 0.000 1.012 249 I CA -0.111 61.038 61.300 -0.251 0.000 1.119 249 I CB 1.140 38.992 38.000 -0.245 0.000 1.261 249 I HN 0.950 nan 8.210 nan 0.000 0.448 250 Y N 4.042 124.047 120.300 -0.492 0.000 2.825 250 Y HA 0.430 4.980 4.550 0.000 0.000 0.259 250 Y C -0.472 175.233 175.900 -0.325 0.000 1.113 250 Y CA -0.743 57.164 58.100 -0.322 0.000 1.241 250 Y CB 0.569 38.956 38.460 -0.122 0.000 1.331 250 Y HN 0.491 nan 8.280 nan 0.000 0.570 251 D N -1.089 118.667 120.400 -1.072 0.000 2.807 251 D HA 0.048 4.688 4.640 -0.000 0.000 0.279 251 D C 0.232 176.201 176.300 -0.550 0.000 1.247 251 D CA -0.532 53.091 54.000 -0.628 0.000 0.749 251 D CB 0.543 40.960 40.800 -0.638 0.000 1.264 251 D HN -0.048 nan 8.370 nan 0.000 0.421 252 M N 0.851 120.367 119.600 -0.141 0.000 2.108 252 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 252 M C 1.712 177.933 176.300 -0.132 0.000 1.066 252 M CA 1.834 57.101 55.300 -0.054 0.000 1.107 252 M CB -1.788 30.831 32.600 0.032 0.000 1.356 252 M HN 0.625 nan 8.290 nan 0.000 0.406 253 N N 0.295 118.897 118.700 -0.164 0.000 2.149 253 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 253 N C 1.486 176.924 175.510 -0.120 0.000 1.019 253 N CA 1.926 54.902 53.050 -0.123 0.000 0.857 253 N CB 0.006 38.421 38.487 -0.120 0.000 0.997 253 N HN 0.246 nan 8.380 nan 0.000 0.426 254 S N -0.257 115.295 115.700 -0.246 0.000 2.406 254 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 254 S C 1.700 176.258 174.600 -0.069 0.000 1.020 254 S CA 0.293 58.409 58.200 -0.141 0.000 0.965 254 S CB -0.284 62.694 63.200 -0.370 0.000 0.798 254 S HN 0.290 nan 8.310 nan 0.000 0.488 255 L N 1.767 122.872 121.223 -0.196 0.000 2.042 255 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 255 L C 2.215 179.041 176.870 -0.075 0.000 1.076 255 L CA 1.714 56.473 54.840 -0.135 0.000 0.749 255 L CB -0.523 41.496 42.059 -0.068 0.000 0.893 255 L HN 0.301 nan 8.230 nan 0.000 0.432 256 M N -2.003 117.569 119.600 -0.046 0.000 2.084 256 M HA -0.278 4.202 4.480 -0.000 0.000 0.259 256 M C 2.127 178.402 176.300 -0.041 0.000 1.072 256 M CA 1.849 57.131 55.300 -0.030 0.000 1.107 256 M CB -0.381 32.207 32.600 -0.019 0.000 1.299 256 M HN 0.225 nan 8.290 nan 0.000 0.413 257 M N 0.013 119.609 119.600 -0.007 0.000 2.346 257 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 257 M C 2.232 178.443 176.300 -0.148 0.000 1.064 257 M CA 1.453 56.723 55.300 -0.051 0.000 1.083 257 M CB -2.047 30.600 32.600 0.077 0.000 1.399 257 M HN 0.471 nan 8.290 nan 0.000 0.435 258 G N 1.238 110.038 108.800 -0.000 0.000 2.529 258 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 258 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 258 G C 1.381 176.092 174.900 -0.316 0.000 1.177 258 G CA 1.010 46.053 45.100 -0.094 0.000 0.773 258 G HN 0.563 nan 8.290 nan 0.000 0.573 259 E N 0.782 120.807 120.200 -0.290 0.000 2.110 259 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 259 E C 1.982 178.515 176.600 -0.112 0.000 0.988 259 E CA 1.147 57.456 56.400 -0.153 0.000 0.804 259 E CB -0.375 29.319 29.700 -0.010 0.000 0.745 259 E HN 0.464 nan 8.360 nan 0.000 0.458 260 D N 2.114 122.421 120.400 -0.155 0.000 2.269 260 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 260 D C 1.443 177.641 176.300 -0.171 0.000 1.007 260 D CA 2.393 56.297 54.000 -0.161 0.000 0.855 260 D CB 0.053 40.726 40.800 -0.212 0.000 0.979 260 D HN 0.100 nan 8.370 nan 0.000 0.452 261 K N -0.030 120.205 120.400 -0.275 0.000 2.493 261 K HA 0.239 4.559 4.320 -0.000 0.000 0.207 261 K C -0.132 176.399 176.600 -0.116 0.000 1.033 261 K CA -0.117 56.041 56.287 -0.214 0.000 1.161 261 K CB 0.329 32.643 32.500 -0.311 0.000 0.873 261 K HN 0.332 nan 8.250 nan 0.000 0.491 262 I N 0.704 121.237 120.570 -0.062 0.000 2.802 262 I HA 0.193 4.363 4.170 -0.000 0.000 0.298 262 I C -0.685 175.530 176.117 0.163 0.000 1.176 262 I CA -1.079 60.261 61.300 0.068 0.000 1.025 262 I CB 2.933 40.985 38.000 0.086 0.000 1.243 262 I HN -0.046 nan 8.210 nan 0.000 0.424 263 K N 4.826 125.343 120.400 0.196 0.000 2.237 263 K HA 0.269 4.588 4.320 -0.000 0.000 0.283 263 K C -1.728 175.019 176.600 0.246 0.000 1.080 263 K CA 0.308 56.683 56.287 0.147 0.000 0.965 263 K CB 0.100 32.630 32.500 0.050 0.000 1.098 263 K HN 0.312 nan 8.250 nan 0.000 0.434 264 F N 3.410 123.319 119.950 -0.068 0.000 2.553 264 F HA 0.268 4.795 4.527 -0.000 0.000 0.335 264 F C 0.436 176.140 175.800 -0.160 0.000 1.148 264 F CA -0.883 57.063 58.000 -0.090 0.000 0.963 264 F CB 1.858 40.874 39.000 0.026 0.000 1.217 264 F HN 0.404 nan 8.300 nan 0.000 0.441 265 K N 2.210 122.413 120.400 -0.328 0.000 2.487 265 K HA 0.070 4.390 4.320 -0.000 0.000 0.192 265 K C 0.385 176.837 176.600 -0.247 0.000 1.027 265 K CA 0.164 56.277 56.287 -0.289 0.000 1.054 265 K CB 0.004 32.276 32.500 -0.379 0.000 0.824 265 K HN 0.487 nan 8.250 nan 0.000 0.510 266 H N 0.514 119.604 119.070 0.033 0.000 2.490 266 H HA 0.217 4.773 4.556 -0.000 0.000 0.354 266 H C 0.779 176.169 175.328 0.104 0.000 1.365 266 H CA -0.620 55.473 56.048 0.076 0.000 1.413 266 H CB 0.545 30.393 29.762 0.144 0.000 1.631 266 H HN -0.108 nan 8.280 nan 0.000 0.607 267 I N 0.608 121.321 120.570 0.238 0.000 2.754 267 I HA -0.087 4.083 4.170 -0.000 0.000 0.285 267 I C 1.166 177.364 176.117 0.134 0.000 1.166 267 I CA 0.295 61.677 61.300 0.138 0.000 1.417 267 I CB 0.735 38.793 38.000 0.096 0.000 1.382 267 I HN 0.542 nan 8.210 nan 0.000 0.588 268 T N 4.022 118.625 114.554 0.081 0.000 3.045 268 T HA 0.119 4.469 4.350 -0.000 0.000 0.239 268 T C -1.415 173.304 174.700 0.031 0.000 1.008 268 T CA 0.157 62.288 62.100 0.051 0.000 1.143 268 T CB -0.485 68.399 68.868 0.027 0.000 0.894 268 T HN 0.523 nan 8.240 nan 0.000 0.451 269 P HA 0.127 nan 4.420 nan 0.000 0.341 269 P C 0.414 177.727 177.300 0.022 0.000 1.407 269 P CA -0.451 62.660 63.100 0.018 0.000 0.837 269 P CB 0.097 31.806 31.700 0.016 0.000 2.024 270 L N 0.536 121.770 121.223 0.018 0.000 2.503 270 L HA -0.122 4.218 4.340 -0.000 0.000 0.287 270 L C 0.873 177.756 176.870 0.022 0.000 1.252 270 L CA 1.021 55.871 54.840 0.017 0.000 0.835 270 L CB 0.289 42.356 42.059 0.013 0.000 1.099 270 L HN 0.441 nan 8.230 nan 0.000 0.516 271 Q N 0.325 120.136 119.800 0.018 0.000 2.171 271 Q HA 0.138 4.478 4.340 -0.000 0.000 0.250 271 Q C 1.132 177.135 176.000 0.005 0.000 0.791 271 Q CA -0.264 55.548 55.803 0.015 0.000 0.950 271 Q CB -0.031 28.717 28.738 0.017 0.000 1.151 271 Q HN 0.540 nan 8.270 nan 0.000 0.480 272 E N 1.640 121.843 120.200 0.005 0.000 2.035 272 E HA -0.170 4.180 4.350 -0.000 0.000 0.204 272 E C 1.096 177.698 176.600 0.003 0.000 1.025 272 E CA 1.392 57.792 56.400 0.001 0.000 0.835 272 E CB -0.060 29.642 29.700 0.004 0.000 0.764 272 E HN 0.381 nan 8.360 nan 0.000 0.457 273 Q N 0.000 119.804 119.800 0.007 0.000 2.253 273 Q HA 0.133 4.473 4.340 -0.000 0.000 0.210 273 Q C -0.291 175.716 176.000 0.011 0.000 0.907 273 Q CA 0.081 55.889 55.803 0.009 0.000 0.948 273 Q CB 0.562 29.305 28.738 0.009 0.000 1.033 273 Q HN -0.032 nan 8.270 nan 0.000 0.471 274 S N 0.543 116.249 115.700 0.011 0.000 2.777 274 S HA 0.149 4.619 4.470 -0.000 0.000 0.140 274 S C -0.939 173.669 174.600 0.013 0.000 1.233 274 S CA -0.718 57.492 58.200 0.016 0.000 1.157 274 S CB 0.434 63.647 63.200 0.021 0.000 1.600 274 S HN 0.252 nan 8.310 nan 0.000 0.432 275 K N 2.211 122.614 120.400 0.005 0.000 5.728 275 K HA -0.201 4.119 4.320 -0.000 0.000 0.427 275 K C 0.422 177.005 176.600 -0.029 0.000 1.056 275 K CA 0.703 56.983 56.287 -0.010 0.000 1.274 275 K CB -0.670 31.831 32.500 0.003 0.000 1.831 275 K HN 0.877 nan 8.250 nan 0.000 0.384 276 E N 0.637 120.808 120.200 -0.048 0.000 2.478 276 E HA -0.042 4.308 4.350 -0.000 0.000 0.262 276 E C 1.186 177.740 176.600 -0.076 0.000 1.243 276 E CA 0.016 56.382 56.400 -0.056 0.000 1.039 276 E CB 0.522 30.179 29.700 -0.072 0.000 0.983 276 E HN 0.212 nan 8.360 nan 0.000 0.479 277 V N 1.479 121.369 119.914 -0.041 0.000 2.278 277 V HA -0.378 3.742 4.120 -0.000 0.000 0.251 277 V C 2.215 178.257 176.094 -0.086 0.000 1.062 277 V CA 3.149 65.445 62.300 -0.006 0.000 1.038 277 V CB -1.101 30.763 31.823 0.068 0.000 0.646 277 V HN 0.836 nan 8.190 nan 0.000 0.447 278 A N 0.410 123.097 122.820 -0.221 0.000 1.859 278 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 278 A C 2.182 179.460 177.584 -0.511 0.000 1.198 278 A CA 2.478 54.237 52.037 -0.462 0.000 0.629 278 A CB -0.711 17.779 19.000 -0.850 0.000 0.830 278 A HN 0.580 nan 8.150 nan 0.000 0.446 279 I N -0.484 119.796 120.570 -0.484 0.000 2.142 279 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 279 I C 2.590 178.641 176.117 -0.109 0.000 1.078 279 I CA 1.770 62.913 61.300 -0.262 0.000 1.343 279 I CB -1.632 36.284 38.000 -0.139 0.000 1.046 279 I HN 0.354 nan 8.210 nan 0.000 0.405 280 R N 0.718 121.145 120.500 -0.122 0.000 2.112 280 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 280 R C 2.366 178.507 176.300 -0.265 0.000 1.137 280 R CA 1.692 57.673 56.100 -0.199 0.000 0.944 280 R CB -0.488 29.751 30.300 -0.101 0.000 0.857 280 R HN 0.349 nan 8.270 nan 0.000 0.435 281 I N -0.470 120.055 120.570 -0.076 0.000 2.179 281 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 281 I C 1.788 177.826 176.117 -0.132 0.000 1.088 281 I CA 1.427 62.701 61.300 -0.043 0.000 1.357 281 I CB -0.254 37.767 38.000 0.036 0.000 1.051 281 I HN 0.072 nan 8.210 nan 0.000 0.409 282 F N 0.342 120.248 119.950 -0.072 0.000 2.512 282 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 282 F C 2.569 178.374 175.800 0.008 0.000 1.110 282 F CA 0.673 58.667 58.000 -0.011 0.000 1.446 282 F CB -0.334 38.689 39.000 0.038 0.000 1.092 282 F HN 0.038 nan 8.300 nan 0.000 0.554 283 Q N -0.187 119.675 119.800 0.103 0.000 2.230 283 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 283 Q C 2.463 178.535 176.000 0.120 0.000 0.963 283 Q CA 1.210 57.072 55.803 0.099 0.000 0.866 283 Q CB -0.633 28.131 28.738 0.042 0.000 0.931 283 Q HN 0.470 nan 8.270 nan 0.000 0.452 284 G N -0.411 108.395 108.800 0.010 0.000 2.492 284 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.214 284 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.214 284 G C 1.639 176.630 174.900 0.152 0.000 1.147 284 G CA 0.521 45.713 45.100 0.153 0.000 0.809 284 G HN 0.453 nan 8.290 nan 0.000 0.533 285 C N 0.459 119.768 119.300 0.015 0.000 2.419 285 C HA -0.026 4.434 4.460 -0.000 0.000 0.281 285 C C 2.795 177.816 174.990 0.052 0.000 1.336 285 C CA 1.382 60.378 59.018 -0.036 0.000 1.770 285 C CB -0.876 26.712 27.740 -0.254 0.000 1.929 285 C HN 0.534 nan 8.230 nan 0.000 0.509 286 Q N -0.711 119.161 119.800 0.119 0.000 2.046 286 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 286 Q C 2.042 178.084 176.000 0.070 0.000 0.975 286 Q CA 1.868 57.747 55.803 0.126 0.000 0.836 286 Q CB -0.533 28.317 28.738 0.186 0.000 0.896 286 Q HN 0.847 nan 8.270 nan 0.000 0.428 287 F N 1.739 121.709 119.950 0.033 0.000 2.120 287 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 287 F C 2.060 177.837 175.800 -0.038 0.000 1.095 287 F CA 1.380 59.384 58.000 0.007 0.000 1.249 287 F CB 0.065 39.072 39.000 0.012 0.000 0.995 287 F HN -0.106 nan 8.300 nan 0.000 0.480 288 R N 0.766 121.028 120.500 -0.396 0.000 2.090 288 R HA -0.052 4.287 4.340 -0.000 0.000 0.228 288 R C 2.401 178.491 176.300 -0.351 0.000 1.110 288 R CA 1.295 57.113 56.100 -0.470 0.000 0.973 288 R CB -1.364 28.866 30.300 -0.117 0.000 0.869 288 R HN 0.363 nan 8.270 nan 0.000 0.440 289 S N 0.699 116.265 115.700 -0.223 0.000 2.370 289 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 289 S C 2.165 176.596 174.600 -0.282 0.000 1.033 289 S CA 1.324 59.400 58.200 -0.205 0.000 1.011 289 S CB -0.293 62.859 63.200 -0.080 0.000 0.852 289 S HN 0.040 nan 8.310 nan 0.000 0.457 290 V N 2.304 122.022 119.914 -0.327 0.000 2.453 290 V HA -0.122 3.998 4.120 -0.000 0.000 0.247 290 V C 2.715 178.607 176.094 -0.337 0.000 1.048 290 V CA 1.613 63.695 62.300 -0.364 0.000 1.049 290 V CB -0.588 30.942 31.823 -0.490 0.000 0.672 290 V HN 0.541 nan 8.190 nan 0.000 0.457 291 E N 1.267 121.205 120.200 -0.438 0.000 2.070 291 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 291 E C 2.174 178.633 176.600 -0.234 0.000 1.004 291 E CA 2.085 58.253 56.400 -0.386 0.000 0.805 291 E CB -0.195 29.169 29.700 -0.559 0.000 0.744 291 E HN 0.505 nan 8.360 nan 0.000 0.451 292 A N 1.051 123.731 122.820 -0.233 0.000 1.877 292 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 292 A C 2.626 180.121 177.584 -0.147 0.000 1.186 292 A CA 1.723 53.661 52.037 -0.166 0.000 0.620 292 A CB -0.852 18.019 19.000 -0.216 0.000 0.822 292 A HN 0.208 nan 8.150 nan 0.000 0.443 293 V N 0.073 119.859 119.914 -0.212 0.000 2.231 293 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 293 V C 2.778 178.800 176.094 -0.121 0.000 1.054 293 V CA 2.551 64.737 62.300 -0.189 0.000 1.015 293 V CB -0.936 30.755 31.823 -0.219 0.000 0.638 293 V HN 0.728 nan 8.190 nan 0.000 0.444 294 Q N 0.382 120.105 119.800 -0.127 0.000 2.133 294 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 294 Q C 2.021 177.974 176.000 -0.078 0.000 0.991 294 Q CA 2.451 58.197 55.803 -0.096 0.000 0.867 294 Q CB -0.416 28.262 28.738 -0.101 0.000 0.911 294 Q HN 0.729 nan 8.270 nan 0.000 0.417 295 E N -0.411 119.750 120.200 -0.065 0.000 2.031 295 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 295 E C 2.068 178.654 176.600 -0.024 0.000 0.994 295 E CA 1.522 57.886 56.400 -0.059 0.000 0.800 295 E CB -0.232 29.497 29.700 0.048 0.000 0.752 295 E HN 0.430 nan 8.360 nan 0.000 0.447 296 I N 0.886 121.524 120.570 0.114 0.000 2.163 296 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 296 I C 2.349 178.484 176.117 0.031 0.000 1.085 296 I CA 1.287 62.690 61.300 0.172 0.000 1.347 296 I CB -0.481 37.576 38.000 0.096 0.000 1.044 296 I HN 0.165 nan 8.210 nan 0.000 0.408 297 T N -0.209 114.320 114.554 -0.041 0.000 2.737 297 T HA -0.283 4.067 4.350 -0.000 0.000 0.269 297 T C 1.779 176.422 174.700 -0.095 0.000 1.040 297 T CA 1.775 63.828 62.100 -0.078 0.000 1.142 297 T CB -0.298 68.536 68.868 -0.057 0.000 0.861 297 T HN 0.456 nan 8.240 nan 0.000 0.456 298 E N -0.426 119.725 120.200 -0.082 0.000 2.072 298 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 298 E C 2.031 178.571 176.600 -0.101 0.000 0.985 298 E CA 0.694 57.037 56.400 -0.096 0.000 0.801 298 E CB -0.192 29.437 29.700 -0.117 0.000 0.750 298 E HN 0.567 nan 8.360 nan 0.000 0.452 299 Y N 1.057 121.211 120.300 -0.243 0.000 2.128 299 Y HA -0.234 4.315 4.550 -0.000 0.000 0.284 299 Y C 2.014 177.810 175.900 -0.172 0.000 1.154 299 Y CA 1.622 59.590 58.100 -0.220 0.000 1.149 299 Y CB -0.815 37.546 38.460 -0.165 0.000 0.976 299 Y HN 0.120 nan 8.280 nan 0.000 0.505 300 A N 0.570 123.180 122.820 -0.351 0.000 1.917 300 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 300 A C 2.204 179.394 177.584 -0.656 0.000 1.182 300 A CA 2.305 53.925 52.037 -0.697 0.000 0.633 300 A CB -0.680 17.820 19.000 -0.833 0.000 0.819 300 A HN 0.578 nan 8.150 nan 0.000 0.448 301 K N 0.416 120.617 120.400 -0.332 0.000 2.281 301 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 301 K C 2.014 178.576 176.600 -0.063 0.000 1.046 301 K CA 1.463 57.697 56.287 -0.088 0.000 0.938 301 K CB -0.214 32.272 32.500 -0.023 0.000 0.737 301 K HN 0.648 nan 8.250 nan 0.000 0.458 302 S N 0.626 116.238 115.700 -0.147 0.000 2.558 302 S HA 0.075 4.545 4.470 -0.000 0.000 0.217 302 S C 0.732 175.326 174.600 -0.009 0.000 0.975 302 S CA -0.323 57.855 58.200 -0.036 0.000 0.912 302 S CB -0.307 62.872 63.200 -0.034 0.000 0.776 302 S HN 0.112 nan 8.310 nan 0.000 0.526 303 I N 3.398 123.862 120.570 -0.176 0.000 2.494 303 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 303 I C -2.369 173.739 176.117 -0.014 0.000 1.106 303 I CA -2.213 59.007 61.300 -0.133 0.000 1.369 303 I CB 0.174 38.048 38.000 -0.211 0.000 1.410 303 I HN 0.011 nan 8.210 nan 0.000 0.523 304 P HA -0.111 nan 4.420 nan 0.000 0.263 304 P C 1.018 178.323 177.300 0.008 0.000 1.168 304 P CA 1.085 64.145 63.100 -0.065 0.000 0.759 304 P CB 0.486 32.104 31.700 -0.137 0.000 0.782 305 G N 2.365 111.174 108.800 0.015 0.000 2.377 305 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.250 305 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.250 305 G C 0.985 175.907 174.900 0.037 0.000 1.039 305 G CA 0.468 45.577 45.100 0.015 0.000 0.625 305 G HN 0.513 nan 8.290 nan 0.000 0.526 306 F N 2.221 122.142 119.950 -0.049 0.000 2.043 306 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 306 F C 2.902 178.682 175.800 -0.034 0.000 1.118 306 F CA 3.916 61.889 58.000 -0.044 0.000 1.202 306 F CB -0.585 38.379 39.000 -0.060 0.000 0.965 306 F HN 0.561 nan 8.300 nan 0.000 0.482 307 V N -1.045 118.953 119.914 0.140 0.000 2.720 307 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 307 V C 1.698 177.746 176.094 -0.077 0.000 1.082 307 V CA 2.146 64.465 62.300 0.032 0.000 1.101 307 V CB -1.101 30.782 31.823 0.100 0.000 0.693 307 V HN 0.415 nan 8.190 nan 0.000 0.479 308 N N 0.501 119.157 118.700 -0.073 0.000 2.515 308 N HA 0.224 4.964 4.740 -0.000 0.000 0.185 308 N C 0.669 176.110 175.510 -0.115 0.000 1.109 308 N CA 0.343 53.349 53.050 -0.074 0.000 0.903 308 N CB -0.185 38.275 38.487 -0.045 0.000 0.969 308 N HN 0.513 nan 8.380 nan 0.000 0.450 309 L N 0.506 121.609 121.223 -0.200 0.000 2.475 309 L HA 0.088 4.428 4.340 -0.000 0.000 0.253 309 L C 0.690 177.449 176.870 -0.184 0.000 1.198 309 L CA -0.625 54.087 54.840 -0.212 0.000 0.814 309 L CB 0.236 42.098 42.059 -0.329 0.000 1.134 309 L HN -0.011 nan 8.230 nan 0.000 0.478 310 D N 0.058 120.372 120.400 -0.142 0.000 2.488 310 D HA -0.055 4.585 4.640 -0.000 0.000 0.238 310 D C 1.012 177.238 176.300 -0.122 0.000 1.138 310 D CA 0.233 54.170 54.000 -0.104 0.000 0.873 310 D CB 0.795 41.550 40.800 -0.075 0.000 1.183 310 D HN 0.429 nan 8.370 nan 0.000 0.458 311 L N 4.259 125.430 121.223 -0.088 0.000 2.129 311 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 311 L C 1.526 178.362 176.870 -0.058 0.000 1.087 311 L CA 1.307 56.103 54.840 -0.074 0.000 0.757 311 L CB -0.218 41.816 42.059 -0.040 0.000 0.896 311 L HN 0.509 nan 8.230 nan 0.000 0.434 312 N N 0.042 118.714 118.700 -0.046 0.000 2.106 312 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 312 N C 1.334 176.828 175.510 -0.027 0.000 1.029 312 N CA 1.666 54.702 53.050 -0.024 0.000 0.848 312 N CB -0.350 38.128 38.487 -0.015 0.000 1.007 312 N HN 0.416 nan 8.380 nan 0.000 0.423 313 D N 1.356 121.720 120.400 -0.060 0.000 2.218 313 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 313 D C 1.982 178.225 176.300 -0.096 0.000 0.976 313 D CA 0.788 54.747 54.000 -0.068 0.000 0.853 313 D CB -0.118 40.621 40.800 -0.101 0.000 0.939 313 D HN 0.405 nan 8.370 nan 0.000 0.481 314 Q N -0.007 119.684 119.800 -0.182 0.000 2.016 314 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 314 Q C 2.334 178.398 176.000 0.106 0.000 0.978 314 Q CA 0.930 56.611 55.803 -0.204 0.000 0.833 314 Q CB 0.011 28.592 28.738 -0.262 0.000 0.895 314 Q HN 0.168 nan 8.270 nan 0.000 0.427 315 V N 0.437 120.384 119.914 0.056 0.000 2.594 315 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 315 V C 2.083 178.229 176.094 0.087 0.000 1.069 315 V CA 1.961 64.305 62.300 0.072 0.000 1.082 315 V CB -0.629 31.216 31.823 0.038 0.000 0.680 315 V HN 0.407 nan 8.190 nan 0.000 0.469 316 T N -0.096 114.518 114.554 0.100 0.000 2.937 316 T HA 0.064 4.414 4.350 -0.000 0.000 0.260 316 T C 1.826 176.672 174.700 0.242 0.000 1.051 316 T CA 0.983 63.186 62.100 0.171 0.000 1.141 316 T CB -0.120 68.838 68.868 0.151 0.000 0.879 316 T HN 0.304 nan 8.240 nan 0.000 0.459 317 L N 0.545 121.884 121.223 0.194 0.000 2.056 317 L HA -0.008 4.331 4.340 -0.000 0.000 0.207 317 L C 2.437 179.429 176.870 0.203 0.000 1.078 317 L CA 1.061 56.033 54.840 0.219 0.000 0.749 317 L CB -0.534 41.690 42.059 0.276 0.000 0.901 317 L HN 0.251 nan 8.230 nan 0.000 0.433 318 L N -0.151 121.188 121.223 0.192 0.000 2.017 318 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 318 L C 2.790 179.679 176.870 0.033 0.000 1.073 318 L CA 1.333 56.230 54.840 0.094 0.000 0.745 318 L CB -0.451 41.659 42.059 0.086 0.000 0.894 318 L HN 0.266 nan 8.230 nan 0.000 0.432 319 K N -0.367 120.047 120.400 0.024 0.000 2.044 319 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 319 K C 2.040 178.531 176.600 -0.182 0.000 1.049 319 K CA 2.030 58.251 56.287 -0.110 0.000 0.927 319 K CB -0.171 32.233 32.500 -0.159 0.000 0.713 319 K HN 0.244 nan 8.250 nan 0.000 0.443 320 Y N -1.191 119.118 120.300 0.014 0.000 2.476 320 Y HA 0.104 4.654 4.550 -0.000 0.000 0.283 320 Y C 2.276 178.179 175.900 0.004 0.000 1.109 320 Y CA 0.792 58.903 58.100 0.017 0.000 1.246 320 Y CB 0.179 38.652 38.460 0.021 0.000 1.068 320 Y HN 0.180 nan 8.280 nan 0.000 0.552 321 G N -1.259 107.620 108.800 0.131 0.000 2.539 321 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 321 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 321 G C 1.642 176.517 174.900 -0.042 0.000 1.141 321 G CA 0.422 45.547 45.100 0.041 0.000 0.806 321 G HN 0.211 nan 8.290 nan 0.000 0.533 322 V N 0.481 120.355 119.914 -0.067 0.000 2.660 322 V HA -0.206 3.914 4.120 -0.000 0.000 0.257 322 V C 2.283 178.163 176.094 -0.357 0.000 1.088 322 V CA 2.085 64.277 62.300 -0.180 0.000 1.106 322 V CB -0.450 31.258 31.823 -0.193 0.000 0.686 322 V HN 0.538 nan 8.190 nan 0.000 0.481 323 H N -1.112 117.776 119.070 -0.304 0.000 2.639 323 H HA 0.127 4.683 4.556 -0.000 0.000 0.267 323 H C 2.216 177.131 175.328 -0.688 0.000 0.958 323 H CA 0.754 56.482 56.048 -0.533 0.000 1.221 323 H CB 0.355 29.889 29.762 -0.381 0.000 1.446 323 H HN 0.497 nan 8.280 nan 0.000 0.512 324 E N 0.456 120.519 120.200 -0.228 0.000 2.107 324 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 324 E C 1.651 178.123 176.600 -0.214 0.000 0.982 324 E CA 0.935 57.234 56.400 -0.168 0.000 0.809 324 E CB 0.192 29.849 29.700 -0.072 0.000 0.756 324 E HN 0.487 nan 8.360 nan 0.000 0.459 325 I N 1.206 121.647 120.570 -0.214 0.000 2.315 325 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 325 I C 2.448 178.428 176.117 -0.229 0.000 1.117 325 I CA 0.903 62.102 61.300 -0.169 0.000 1.404 325 I CB -0.208 37.717 38.000 -0.126 0.000 1.071 325 I HN 0.076 nan 8.210 nan 0.000 0.419 326 I N 0.117 120.452 120.570 -0.391 0.000 2.163 326 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 326 I C 2.452 178.434 176.117 -0.226 0.000 1.085 326 I CA 1.762 62.824 61.300 -0.397 0.000 1.347 326 I CB -0.403 37.235 38.000 -0.603 0.000 1.044 326 I HN 0.176 nan 8.210 nan 0.000 0.408 327 Y N 0.494 120.725 120.300 -0.115 0.000 2.352 327 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 327 Y C 2.778 178.695 175.900 0.028 0.000 1.136 327 Y CA 0.807 58.853 58.100 -0.090 0.000 1.227 327 Y CB -1.751 36.577 38.460 -0.221 0.000 0.991 327 Y HN 0.125 nan 8.280 nan 0.000 0.545 328 T N 0.202 114.828 114.554 0.121 0.000 2.643 328 T HA -0.200 4.150 4.350 -0.000 0.000 0.264 328 T C 2.015 176.836 174.700 0.202 0.000 1.045 328 T CA 1.821 64.028 62.100 0.179 0.000 1.155 328 T CB -0.372 68.592 68.868 0.160 0.000 0.863 328 T HN 0.269 nan 8.240 nan 0.000 0.420 329 M N 0.435 120.080 119.600 0.075 0.000 2.229 329 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 329 M C 2.284 178.612 176.300 0.046 0.000 1.063 329 M CA 0.961 56.274 55.300 0.021 0.000 1.114 329 M CB -0.524 31.968 32.600 -0.179 0.000 1.387 329 M HN 0.136 nan 8.290 nan 0.000 0.420 330 L N 1.066 122.321 121.223 0.053 0.000 2.189 330 L HA -0.143 4.197 4.340 -0.000 0.000 0.214 330 L C 2.504 179.426 176.870 0.087 0.000 1.097 330 L CA 1.931 56.804 54.840 0.055 0.000 0.764 330 L CB -0.752 41.357 42.059 0.083 0.000 0.900 330 L HN 0.219 nan 8.230 nan 0.000 0.436 331 A N -1.552 121.368 122.820 0.167 0.000 1.933 331 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 331 A C 2.361 180.034 177.584 0.149 0.000 1.175 331 A CA 1.846 53.993 52.037 0.184 0.000 0.628 331 A CB -0.875 18.307 19.000 0.303 0.000 0.814 331 A HN 0.537 nan 8.150 nan 0.000 0.444 332 S N -0.033 115.753 115.700 0.143 0.000 2.400 332 S HA -0.076 4.394 4.470 -0.000 0.000 0.232 332 S C 1.335 175.997 174.600 0.104 0.000 1.025 332 S CA 1.318 59.586 58.200 0.114 0.000 0.993 332 S CB -0.362 62.901 63.200 0.105 0.000 0.808 332 S HN 0.539 nan 8.310 nan 0.000 0.478 333 L N 0.308 121.588 121.223 0.095 0.000 2.629 333 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 333 L C 0.194 177.146 176.870 0.137 0.000 1.151 333 L CA 0.055 54.960 54.840 0.108 0.000 0.924 333 L CB -0.456 41.650 42.059 0.077 0.000 1.137 333 L HN 0.247 nan 8.230 nan 0.000 0.457 334 M N 0.211 119.896 119.600 0.141 0.000 2.690 334 M HA 0.420 4.900 4.480 -0.000 0.000 0.302 334 M C -0.941 175.498 176.300 0.232 0.000 1.234 334 M CA -0.670 54.749 55.300 0.198 0.000 0.853 334 M CB 2.361 35.040 32.600 0.132 0.000 1.748 334 M HN 0.025 nan 8.290 nan 0.000 0.469 335 N N -0.983 117.903 118.700 0.310 0.000 2.610 335 N HA 0.357 5.097 4.740 -0.000 0.000 0.264 335 N C -0.315 175.354 175.510 0.266 0.000 1.348 335 N CA -0.874 52.323 53.050 0.246 0.000 0.819 335 N CB 0.868 39.491 38.487 0.226 0.000 1.521 335 N HN 0.325 nan 8.380 nan 0.000 0.497 336 K N -0.209 120.294 120.400 0.170 0.000 2.189 336 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 336 K C -0.055 176.571 176.600 0.044 0.000 1.046 336 K CA 1.677 58.031 56.287 0.112 0.000 0.928 336 K CB -0.451 32.087 32.500 0.064 0.000 0.720 336 K HN 0.680 nan 8.250 nan 0.000 0.458 337 D N -1.142 119.328 120.400 0.117 0.000 2.346 337 D HA 0.098 4.738 4.640 -0.000 0.000 0.206 337 D C 1.116 177.453 176.300 0.061 0.000 1.001 337 D CA 0.625 54.679 54.000 0.090 0.000 0.871 337 D CB 0.766 41.676 40.800 0.183 0.000 0.943 337 D HN 0.272 nan 8.370 nan 0.000 0.518 338 G N -0.339 108.559 108.800 0.163 0.000 2.321 338 G HA2 0.355 4.315 3.960 -0.000 0.000 0.296 338 G HA3 0.355 4.315 3.960 -0.000 0.000 0.296 338 G C -2.110 172.803 174.900 0.021 0.000 1.287 338 G CA -0.357 44.688 45.100 -0.092 0.000 0.846 338 G HN 0.049 nan 8.290 nan 0.000 0.508 339 V N -0.181 119.541 119.914 -0.320 0.000 2.962 339 V HA 0.748 4.868 4.120 -0.000 0.000 0.313 339 V C -0.448 175.536 176.094 -0.183 0.000 1.099 339 V CA -0.970 61.261 62.300 -0.116 0.000 0.971 339 V CB 1.805 33.599 31.823 -0.050 0.000 1.028 339 V HN 0.779 nan 8.190 nan 0.000 0.430 340 L N 6.162 127.437 121.223 0.087 0.000 2.380 340 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 340 L C 0.084 177.024 176.870 0.117 0.000 1.138 340 L CA 0.072 55.019 54.840 0.178 0.000 0.832 340 L CB 0.958 43.142 42.059 0.208 0.000 1.124 340 L HN 0.643 nan 8.230 nan 0.000 0.454 341 I N -1.240 119.422 120.570 0.153 0.000 2.957 341 I HA 0.505 4.675 4.170 -0.000 0.000 0.310 341 I C 0.271 176.510 176.117 0.204 0.000 1.063 341 I CA -0.867 60.535 61.300 0.169 0.000 1.033 341 I CB 2.037 40.162 38.000 0.208 0.000 1.230 341 I HN 0.554 nan 8.210 nan 0.000 0.447 342 S N 2.165 117.991 115.700 0.212 0.000 3.628 342 S HA -0.185 4.285 4.470 -0.000 0.000 0.373 342 S C -0.005 174.691 174.600 0.161 0.000 0.968 342 S CA 1.345 59.668 58.200 0.205 0.000 1.215 342 S CB -1.719 61.650 63.200 0.282 0.000 0.912 342 S HN 0.972 nan 8.310 nan 0.000 0.495 343 E N -1.454 118.825 120.200 0.133 0.000 2.291 343 E HA -0.131 4.219 4.350 -0.000 0.000 0.181 343 E C 1.057 177.726 176.600 0.115 0.000 1.480 343 E CA 0.903 57.368 56.400 0.108 0.000 0.674 343 E CB -1.921 27.836 29.700 0.095 0.000 1.108 343 E HN 1.332 nan 8.360 nan 0.000 0.357 344 G N 0.776 109.652 108.800 0.127 0.000 2.249 344 G HA2 -0.500 3.460 3.960 -0.000 0.000 0.269 344 G HA3 -0.500 3.460 3.960 -0.000 0.000 0.269 344 G C 0.957 175.946 174.900 0.149 0.000 0.979 344 G CA 1.099 46.282 45.100 0.138 0.000 0.644 344 G HN 0.532 nan 8.290 nan 0.000 0.546 345 Q N -0.097 119.794 119.800 0.152 0.000 2.224 345 Q HA 0.205 4.545 4.340 -0.000 0.000 0.203 345 Q C 1.754 177.875 176.000 0.202 0.000 0.970 345 Q CA 0.985 56.883 55.803 0.158 0.000 0.865 345 Q CB 0.044 28.872 28.738 0.150 0.000 0.922 345 Q HN 0.649 nan 8.270 nan 0.000 0.445 346 G N -0.719 108.219 108.800 0.230 0.000 2.788 346 G HA2 0.535 4.495 3.960 -0.000 0.000 0.293 346 G HA3 0.535 4.495 3.960 -0.000 0.000 0.293 346 G C -1.761 173.322 174.900 0.304 0.000 1.305 346 G CA -0.532 44.725 45.100 0.261 0.000 1.005 346 G HN 0.133 nan 8.290 nan 0.000 0.496 347 F N 0.435 120.435 119.950 0.084 0.000 2.915 347 F HA 0.527 5.054 4.527 -0.000 0.000 0.350 347 F C -0.549 175.288 175.800 0.062 0.000 1.248 347 F CA -0.878 57.167 58.000 0.075 0.000 1.084 347 F CB 1.738 40.763 39.000 0.041 0.000 1.391 347 F HN 0.456 nan 8.300 nan 0.000 0.548 348 M N 5.774 125.226 119.600 -0.248 0.000 2.157 348 M HA 0.397 4.877 4.480 -0.000 0.000 0.354 348 M C -0.336 175.818 176.300 -0.243 0.000 1.170 348 M CA -0.107 55.128 55.300 -0.108 0.000 1.060 348 M CB 1.174 33.821 32.600 0.079 0.000 1.615 348 M HN 0.676 nan 8.290 nan 0.000 0.460 349 T N 4.187 118.731 114.554 -0.016 0.000 2.926 349 T HA 0.073 4.423 4.350 -0.000 0.000 0.307 349 T C 1.097 175.822 174.700 0.041 0.000 1.059 349 T CA -0.277 61.842 62.100 0.032 0.000 1.122 349 T CB 0.870 69.847 68.868 0.180 0.000 0.972 349 T HN 0.775 nan 8.240 nan 0.000 0.545 350 R N 1.110 121.519 120.500 -0.152 0.000 2.090 350 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 350 R C 1.968 178.184 176.300 -0.139 0.000 1.110 350 R CA 1.317 57.167 56.100 -0.417 0.000 0.973 350 R CB -0.063 29.577 30.300 -1.100 0.000 0.869 350 R HN 0.620 nan 8.270 nan 0.000 0.440 351 E N -0.150 120.026 120.200 -0.040 0.000 2.153 351 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 351 E C 1.387 178.065 176.600 0.131 0.000 0.988 351 E CA 1.091 57.514 56.400 0.038 0.000 0.811 351 E CB -0.259 29.481 29.700 0.067 0.000 0.746 351 E HN 0.346 nan 8.360 nan 0.000 0.466 352 F N 0.392 120.359 119.950 0.029 0.000 2.084 352 F HA -0.063 4.463 4.527 -0.000 0.000 0.296 352 F C 1.715 177.560 175.800 0.074 0.000 1.111 352 F CA 1.262 59.290 58.000 0.046 0.000 1.224 352 F CB -0.505 38.522 39.000 0.045 0.000 0.991 352 F HN -0.008 nan 8.300 nan 0.000 0.471 353 L N 0.397 121.636 121.223 0.026 0.000 2.081 353 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 353 L C 2.466 179.359 176.870 0.038 0.000 1.080 353 L CA 2.016 56.861 54.840 0.009 0.000 0.754 353 L CB -0.730 41.468 42.059 0.231 0.000 0.893 353 L HN 0.156 nan 8.230 nan 0.000 0.433 354 K N -0.035 120.392 120.400 0.044 0.000 2.365 354 K HA -0.112 4.208 4.320 -0.000 0.000 0.199 354 K C 2.044 178.651 176.600 0.013 0.000 1.045 354 K CA 1.150 57.466 56.287 0.048 0.000 0.962 354 K CB 0.082 32.599 32.500 0.029 0.000 0.759 354 K HN 0.314 nan 8.250 nan 0.000 0.469 355 S N -0.102 115.576 115.700 -0.035 0.000 2.558 355 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 355 S C 0.708 175.264 174.600 -0.073 0.000 0.975 355 S CA -0.509 57.667 58.200 -0.040 0.000 0.912 355 S CB -0.351 62.838 63.200 -0.017 0.000 0.776 355 S HN 0.148 nan 8.310 nan 0.000 0.526 356 L N 1.884 123.041 121.223 -0.110 0.000 2.472 356 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 356 L C 1.361 178.241 176.870 0.018 0.000 1.254 356 L CA -0.435 54.353 54.840 -0.086 0.000 0.823 356 L CB 0.135 42.176 42.059 -0.030 0.000 1.096 356 L HN 0.286 nan 8.230 nan 0.000 0.521 357 R N 1.147 121.668 120.500 0.035 0.000 2.538 357 R HA -0.117 4.223 4.340 -0.000 0.000 0.273 357 R C 1.014 177.408 176.300 0.157 0.000 0.967 357 R CA -0.319 55.847 56.100 0.110 0.000 1.101 357 R CB 0.513 30.907 30.300 0.156 0.000 0.908 357 R HN 0.498 nan 8.270 nan 0.000 0.411 358 K N 3.797 124.245 120.400 0.080 0.000 2.206 358 K HA -0.200 4.120 4.320 -0.000 0.000 0.211 358 K C -0.857 175.737 176.600 -0.009 0.000 1.047 358 K CA 2.055 58.359 56.287 0.029 0.000 0.933 358 K CB -1.066 31.438 32.500 0.007 0.000 0.721 358 K HN 0.640 nan 8.250 nan 0.000 0.471 359 P HA 0.091 nan 4.420 nan 0.000 0.259 359 P C 0.921 178.042 177.300 -0.298 0.000 1.233 359 P CA 0.534 63.505 63.100 -0.215 0.000 0.827 359 P CB 0.171 31.673 31.700 -0.329 0.000 1.154 360 F N 0.017 119.922 119.950 -0.075 0.000 2.622 360 F HA 0.329 4.856 4.527 -0.000 0.000 0.288 360 F C 2.542 178.343 175.800 0.002 0.000 1.120 360 F CA 0.589 58.480 58.000 -0.181 0.000 1.423 360 F CB -1.183 37.529 39.000 -0.479 0.000 1.127 360 F HN -0.115 nan 8.300 nan 0.000 0.588 361 G N 0.584 109.497 108.800 0.188 0.000 2.462 361 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 361 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 361 G C 0.414 175.396 174.900 0.137 0.000 1.121 361 G CA 1.334 46.519 45.100 0.140 0.000 0.758 361 G HN 0.456 nan 8.290 nan 0.000 0.559 362 D N -1.446 118.998 120.400 0.073 0.000 2.615 362 D HA 0.261 4.901 4.640 -0.000 0.000 0.236 362 D C 0.834 177.121 176.300 -0.021 0.000 1.233 362 D CA -0.673 53.339 54.000 0.020 0.000 0.829 362 D CB -0.047 40.712 40.800 -0.067 0.000 1.024 362 D HN 0.195 nan 8.370 nan 0.000 0.490 363 F N 0.240 120.246 119.950 0.093 0.000 2.530 363 F HA 0.230 4.756 4.527 -0.000 0.000 0.292 363 F C 1.851 177.789 175.800 0.230 0.000 1.109 363 F CA 0.668 58.757 58.000 0.148 0.000 1.450 363 F CB 0.298 39.429 39.000 0.219 0.000 1.114 363 F HN -0.011 nan 8.300 nan 0.000 0.560 364 M N -1.384 118.475 119.600 0.432 0.000 2.730 364 M HA 0.056 4.536 4.480 -0.000 0.000 0.258 364 M C 1.966 178.447 176.300 0.302 0.000 1.279 364 M CA 0.559 56.046 55.300 0.312 0.000 1.183 364 M CB -0.737 32.070 32.600 0.345 0.000 1.291 364 M HN -0.063 nan 8.290 nan 0.000 0.518 365 E N 1.961 122.371 120.200 0.351 0.000 2.113 365 E HA -0.190 4.160 4.350 -0.000 0.000 0.210 365 E C -0.999 175.750 176.600 0.247 0.000 1.040 365 E CA 2.353 58.954 56.400 0.335 0.000 0.847 365 E CB -1.333 28.473 29.700 0.176 0.000 0.755 365 E HN 0.250 nan 8.360 nan 0.000 0.459 366 P HA -0.154 nan 4.420 nan 0.000 0.223 366 P C 0.561 177.909 177.300 0.081 0.000 1.144 366 P CA 1.540 64.685 63.100 0.075 0.000 0.783 366 P CB 0.041 31.739 31.700 -0.004 0.000 0.771 367 K N -1.496 118.936 120.400 0.054 0.000 2.166 367 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 367 K C 1.996 178.649 176.600 0.088 0.000 1.052 367 K CA 0.697 56.990 56.287 0.011 0.000 0.969 367 K CB -0.411 32.003 32.500 -0.144 0.000 0.761 367 K HN -0.004 nan 8.250 nan 0.000 0.459 368 F N 2.275 122.296 119.950 0.119 0.000 2.134 368 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 368 F C 2.078 177.939 175.800 0.101 0.000 1.097 368 F CA 1.415 59.478 58.000 0.105 0.000 1.264 368 F CB -0.184 38.865 39.000 0.082 0.000 1.001 368 F HN 0.072 nan 8.300 nan 0.000 0.479 369 E N -0.755 119.619 120.200 0.291 0.000 2.077 369 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 369 E C 2.085 178.795 176.600 0.184 0.000 0.989 369 E CA 1.293 57.810 56.400 0.196 0.000 0.800 369 E CB -0.455 29.340 29.700 0.158 0.000 0.746 369 E HN 0.398 nan 8.360 nan 0.000 0.452 370 F N 1.807 121.802 119.950 0.075 0.000 2.075 370 F HA -0.174 4.353 4.527 0.000 0.000 0.297 370 F C 2.238 178.112 175.800 0.122 0.000 1.113 370 F CA 1.534 59.569 58.000 0.059 0.000 1.218 370 F CB -0.589 38.406 39.000 -0.009 0.000 0.984 370 F HN -0.069 nan 8.300 nan 0.000 0.472 371 A N 0.093 122.891 122.820 -0.036 0.000 1.908 371 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 371 A C 2.383 179.953 177.584 -0.024 0.000 1.181 371 A CA 2.071 54.066 52.037 -0.070 0.000 0.627 371 A CB -1.483 17.571 19.000 0.090 0.000 0.818 371 A HN 0.317 nan 8.150 nan 0.000 0.445 372 V N 1.395 121.338 119.914 0.048 0.000 2.255 372 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 372 V C 2.677 178.764 176.094 -0.011 0.000 1.051 372 V CA 2.584 64.911 62.300 0.045 0.000 1.018 372 V CB -0.719 31.151 31.823 0.078 0.000 0.641 372 V HN 0.867 nan 8.190 nan 0.000 0.445 373 K N -0.733 119.652 120.400 -0.025 0.000 2.155 373 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 373 K C 2.200 178.753 176.600 -0.078 0.000 1.052 373 K CA 1.732 57.997 56.287 -0.037 0.000 0.948 373 K CB -0.498 32.001 32.500 -0.002 0.000 0.728 373 K HN 0.404 nan 8.250 nan 0.000 0.448 374 F N 3.004 122.738 119.950 -0.360 0.000 2.293 374 F HA 0.043 4.570 4.527 0.000 0.000 0.297 374 F C 1.441 177.080 175.800 -0.267 0.000 1.089 374 F CA 0.846 58.589 58.000 -0.428 0.000 1.377 374 F CB -0.102 38.362 39.000 -0.892 0.000 1.051 374 F HN 0.007 nan 8.300 nan 0.000 0.511 375 N N 0.731 119.292 118.700 -0.231 0.000 2.459 375 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 375 N C 1.988 177.359 175.510 -0.232 0.000 1.046 375 N CA 0.954 53.857 53.050 -0.246 0.000 0.904 375 N CB -0.510 37.929 38.487 -0.079 0.000 0.964 375 N HN 0.376 nan 8.380 nan 0.000 0.444 376 A N 1.091 123.799 122.820 -0.187 0.000 2.024 376 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 376 A C 2.203 179.677 177.584 -0.183 0.000 1.164 376 A CA 0.805 52.759 52.037 -0.139 0.000 0.643 376 A CB -0.642 18.299 19.000 -0.097 0.000 0.806 376 A HN 0.238 nan 8.150 nan 0.000 0.451 377 L N -1.149 119.892 121.223 -0.302 0.000 2.191 377 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 377 L C 0.417 177.122 176.870 -0.274 0.000 1.103 377 L CA 1.165 55.808 54.840 -0.328 0.000 0.769 377 L CB -0.650 41.101 42.059 -0.513 0.000 0.908 377 L HN 0.512 nan 8.230 nan 0.000 0.438 378 E N 0.133 120.177 120.200 -0.260 0.000 2.442 378 E HA -0.198 4.152 4.350 -0.000 0.000 0.256 378 E C -0.216 176.319 176.600 -0.108 0.000 1.095 378 E CA 0.054 56.368 56.400 -0.143 0.000 0.747 378 E CB -1.928 27.741 29.700 -0.052 0.000 1.310 378 E HN 0.440 nan 8.360 nan 0.000 0.396 379 L N 1.027 122.103 121.223 -0.246 0.000 2.453 379 L HA 0.284 4.624 4.340 -0.000 0.000 0.261 379 L C 0.939 177.757 176.870 -0.087 0.000 1.179 379 L CA 0.023 54.752 54.840 -0.185 0.000 0.813 379 L CB 0.354 42.221 42.059 -0.320 0.000 1.110 379 L HN 0.154 nan 8.230 nan 0.000 0.466 380 D N -1.922 118.450 120.400 -0.047 0.000 2.553 380 D HA 0.156 4.796 4.640 -0.000 0.000 0.249 380 D C 0.242 176.471 176.300 -0.118 0.000 1.062 380 D CA -0.649 53.316 54.000 -0.057 0.000 1.085 380 D CB 0.735 41.498 40.800 -0.062 0.000 1.350 380 D HN 0.358 nan 8.370 nan 0.000 0.575 381 D N -0.460 119.872 120.400 -0.114 0.000 2.133 381 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 381 D C 1.886 177.859 176.300 -0.545 0.000 0.997 381 D CA 2.207 56.052 54.000 -0.257 0.000 0.840 381 D CB -0.152 40.755 40.800 0.179 0.000 0.947 381 D HN 0.493 nan 8.370 nan 0.000 0.452 382 S N 0.592 115.914 115.700 -0.630 0.000 2.423 382 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 382 S C 1.427 175.850 174.600 -0.294 0.000 1.014 382 S CA 0.905 58.672 58.200 -0.721 0.000 0.965 382 S CB 0.091 62.765 63.200 -0.877 0.000 0.785 382 S HN 0.068 nan 8.310 nan 0.000 0.495 383 D N 1.970 122.249 120.400 -0.202 0.000 2.144 383 D HA 0.108 4.748 4.640 -0.000 0.000 0.207 383 D C 2.088 178.378 176.300 -0.017 0.000 0.970 383 D CA 0.914 54.872 54.000 -0.070 0.000 0.853 383 D CB -0.542 40.224 40.800 -0.056 0.000 1.007 383 D HN 0.358 nan 8.370 nan 0.000 0.469 384 L N 1.217 122.395 121.223 -0.076 0.000 2.081 384 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 384 L C 2.604 179.473 176.870 -0.001 0.000 1.080 384 L CA 1.189 56.050 54.840 0.035 0.000 0.754 384 L CB -0.531 41.513 42.059 -0.025 0.000 0.893 384 L HN -0.029 nan 8.230 nan 0.000 0.433 385 A N 0.564 123.216 122.820 -0.280 0.000 1.892 385 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 385 A C 2.192 179.918 177.584 0.237 0.000 1.188 385 A CA 2.047 54.045 52.037 -0.064 0.000 0.631 385 A CB -0.736 18.255 19.000 -0.015 0.000 0.822 385 A HN 0.430 nan 8.150 nan 0.000 0.447 386 I N -2.339 118.344 120.570 0.189 0.000 2.353 386 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 386 I C 2.332 178.607 176.117 0.263 0.000 1.119 386 I CA 1.100 62.537 61.300 0.227 0.000 1.417 386 I CB -0.389 37.714 38.000 0.171 0.000 1.078 386 I HN 0.385 nan 8.210 nan 0.000 0.421 387 F N 2.155 122.184 119.950 0.131 0.000 2.134 387 F HA -0.203 4.324 4.527 0.000 0.000 0.299 387 F C 2.319 178.215 175.800 0.160 0.000 1.097 387 F CA 1.522 59.612 58.000 0.149 0.000 1.264 387 F CB -0.145 38.948 39.000 0.155 0.000 1.001 387 F HN -0.113 nan 8.300 nan 0.000 0.479 388 I N 0.630 121.272 120.570 0.121 0.000 2.361 388 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 388 I C 2.535 178.732 176.117 0.134 0.000 1.133 388 I CA 1.378 62.720 61.300 0.070 0.000 1.413 388 I CB -2.178 35.946 38.000 0.207 0.000 1.073 388 I HN 0.247 nan 8.210 nan 0.000 0.424 389 A N -0.254 122.704 122.820 0.230 0.000 2.169 389 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 389 A C 2.383 180.004 177.584 0.061 0.000 1.153 389 A CA 0.524 52.662 52.037 0.168 0.000 0.756 389 A CB -0.295 18.824 19.000 0.198 0.000 0.813 389 A HN 0.226 nan 8.150 nan 0.000 0.471 390 V N -0.264 119.655 119.914 0.007 0.000 2.725 390 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 390 V C 2.204 178.249 176.094 -0.082 0.000 1.058 390 V CA 1.184 63.476 62.300 -0.012 0.000 1.080 390 V CB -0.352 31.481 31.823 0.017 0.000 0.713 390 V HN 0.575 nan 8.190 nan 0.000 0.465 391 I N -0.211 120.241 120.570 -0.197 0.000 2.493 391 I HA -0.217 3.952 4.170 -0.000 0.000 0.254 391 I C 2.116 178.194 176.117 -0.064 0.000 1.160 391 I CA 1.661 62.848 61.300 -0.189 0.000 1.445 391 I CB -0.171 37.652 38.000 -0.294 0.000 1.086 391 I HN 0.266 nan 8.210 nan 0.000 0.433 392 I N -0.011 120.545 120.570 -0.024 0.000 2.270 392 I HA -0.156 4.014 4.170 -0.000 0.000 0.239 392 I C 1.164 177.329 176.117 0.080 0.000 1.080 392 I CA 0.668 61.985 61.300 0.029 0.000 1.383 392 I CB -0.014 37.982 38.000 -0.007 0.000 1.097 392 I HN 0.040 nan 8.210 nan 0.000 0.420 393 L N 1.828 123.098 121.223 0.079 0.000 2.511 393 L HA 0.072 4.412 4.340 -0.000 0.000 0.239 393 L C 1.261 178.160 176.870 0.049 0.000 1.400 393 L CA 0.523 55.419 54.840 0.094 0.000 1.226 393 L CB -0.941 41.175 42.059 0.095 0.000 1.475 393 L HN 0.231 nan 8.230 nan 0.000 0.428 394 S N 0.629 116.350 115.700 0.034 0.000 2.303 394 S HA 0.200 4.670 4.470 -0.000 0.000 0.207 394 S C 1.616 176.216 174.600 -0.000 0.000 1.025 394 S CA 0.972 59.177 58.200 0.008 0.000 0.953 394 S CB 0.268 63.463 63.200 -0.009 0.000 0.932 394 S HN 0.742 nan 8.310 nan 0.000 0.472 395 G N 0.698 109.491 108.800 -0.013 0.000 2.218 395 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 395 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 395 G C -0.036 174.837 174.900 -0.046 0.000 0.994 395 G CA 0.388 45.474 45.100 -0.023 0.000 0.637 395 G HN 0.517 nan 8.290 nan 0.000 0.505 396 D N 0.514 120.876 120.400 -0.063 0.000 2.395 396 D HA 0.229 4.869 4.640 -0.000 0.000 0.213 396 D C 1.182 177.392 176.300 -0.150 0.000 1.110 396 D CA -0.442 53.508 54.000 -0.082 0.000 0.835 396 D CB 0.362 41.124 40.800 -0.063 0.000 0.965 396 D HN 0.202 nan 8.370 nan 0.000 0.505 397 R N 1.606 121.994 120.500 -0.187 0.000 2.590 397 R HA 0.200 4.540 4.340 -0.000 0.000 0.274 397 R C -2.405 173.664 176.300 -0.384 0.000 1.061 397 R CA -1.680 54.183 56.100 -0.395 0.000 1.081 397 R CB -0.589 29.531 30.300 -0.301 0.000 0.984 397 R HN -0.018 nan 8.270 nan 0.000 0.448 398 P HA 0.040 nan 4.420 nan 0.000 0.261 398 P C 0.662 177.916 177.300 -0.077 0.000 1.203 398 P CA 0.884 63.829 63.100 -0.259 0.000 0.767 398 P CB 0.475 32.059 31.700 -0.194 0.000 0.785 399 G N 2.611 111.393 108.800 -0.031 0.000 2.232 399 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 399 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 399 G C 0.077 174.980 174.900 0.005 0.000 0.996 399 G CA -0.579 44.531 45.100 0.016 0.000 0.626 399 G HN 0.457 nan 8.290 nan 0.000 0.509 400 L N 1.556 122.769 121.223 -0.017 0.000 2.601 400 L HA 0.139 4.479 4.340 -0.000 0.000 0.277 400 L C 2.137 178.996 176.870 -0.018 0.000 1.219 400 L CA -0.114 54.716 54.840 -0.017 0.000 0.915 400 L CB 0.365 42.406 42.059 -0.030 0.000 1.160 400 L HN 0.220 nan 8.230 nan 0.000 0.494 401 L N 3.006 124.218 121.223 -0.019 0.000 2.004 401 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 401 L C 0.697 177.553 176.870 -0.023 0.000 1.089 401 L CA 1.091 55.920 54.840 -0.019 0.000 0.756 401 L CB -0.211 41.835 42.059 -0.021 0.000 0.900 401 L HN 0.680 nan 8.230 nan 0.000 0.440 402 N N 0.207 118.889 118.700 -0.030 0.000 2.645 402 N HA 0.132 4.872 4.740 -0.000 0.000 0.233 402 N C 0.685 176.177 175.510 -0.029 0.000 1.058 402 N CA -0.403 52.630 53.050 -0.029 0.000 0.942 402 N CB 1.865 40.332 38.487 -0.034 0.000 1.210 402 N HN -0.008 nan 8.380 nan 0.000 0.512 403 V N 2.142 122.042 119.914 -0.024 0.000 2.548 403 V HA -0.206 3.914 4.120 -0.000 0.000 0.249 403 V C 2.465 178.549 176.094 -0.016 0.000 1.055 403 V CA 1.461 63.748 62.300 -0.021 0.000 1.065 403 V CB -0.348 31.462 31.823 -0.021 0.000 0.681 403 V HN 0.655 nan 8.190 nan 0.000 0.462 404 K N 0.623 121.014 120.400 -0.015 0.000 2.026 404 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 404 K C -0.036 176.557 176.600 -0.011 0.000 1.048 404 K CA 1.836 58.116 56.287 -0.011 0.000 0.929 404 K CB -1.146 31.348 32.500 -0.010 0.000 0.713 404 K HN 0.427 nan 8.250 nan 0.000 0.439 405 P HA -0.160 nan 4.420 nan 0.000 0.219 405 P C 1.489 178.778 177.300 -0.018 0.000 1.146 405 P CA 1.338 64.425 63.100 -0.022 0.000 0.808 405 P CB -0.068 31.612 31.700 -0.034 0.000 0.779 406 I N 0.396 120.955 120.570 -0.018 0.000 2.277 406 I HA -0.141 4.029 4.170 -0.000 0.000 0.243 406 I C 2.391 178.514 176.117 0.009 0.000 1.094 406 I CA 1.241 62.538 61.300 -0.006 0.000 1.393 406 I CB -0.706 37.289 38.000 -0.008 0.000 1.078 406 I HN -0.054 nan 8.210 nan 0.000 0.417 407 E N 0.800 121.003 120.200 0.006 0.000 2.265 407 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 407 E C 1.316 177.927 176.600 0.017 0.000 0.996 407 E CA 0.802 57.210 56.400 0.013 0.000 0.832 407 E CB -0.098 29.607 29.700 0.008 0.000 0.756 407 E HN 0.467 nan 8.360 nan 0.000 0.491 408 D N 0.644 121.050 120.400 0.011 0.000 2.183 408 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 408 D C 1.885 178.196 176.300 0.017 0.000 0.969 408 D CA 0.732 54.739 54.000 0.012 0.000 0.842 408 D CB 0.106 40.908 40.800 0.003 0.000 0.957 408 D HN 0.229 nan 8.370 nan 0.000 0.484 409 I N 0.480 121.062 120.570 0.020 0.000 2.406 409 I HA -0.170 4.000 4.170 -0.000 0.000 0.249 409 I C 2.523 178.664 176.117 0.040 0.000 1.122 409 I CA 0.569 61.885 61.300 0.027 0.000 1.431 409 I CB -0.032 37.989 38.000 0.035 0.000 1.087 409 I HN -0.086 nan 8.210 nan 0.000 0.424 410 Q N 0.905 120.732 119.800 0.044 0.000 2.167 410 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 410 Q C 1.494 177.534 176.000 0.067 0.000 0.970 410 Q CA 1.744 57.581 55.803 0.056 0.000 0.855 410 Q CB 0.131 28.898 28.738 0.050 0.000 0.911 410 Q HN 0.410 nan 8.270 nan 0.000 0.438 411 D N 0.179 120.612 120.400 0.055 0.000 2.117 411 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 411 D C 1.586 177.920 176.300 0.056 0.000 0.987 411 D CA 0.831 54.868 54.000 0.061 0.000 0.829 411 D CB -0.226 40.600 40.800 0.044 0.000 0.961 411 D HN 0.231 nan 8.370 nan 0.000 0.460 412 N N 0.237 118.963 118.700 0.042 0.000 2.058 412 N HA -0.093 4.647 4.740 -0.000 0.000 0.191 412 N C 1.899 177.435 175.510 0.043 0.000 1.037 412 N CA 0.781 53.850 53.050 0.032 0.000 0.848 412 N CB -0.216 38.284 38.487 0.021 0.000 1.021 412 N HN 0.188 nan 8.380 nan 0.000 0.422 413 L N 0.789 122.047 121.223 0.058 0.000 2.017 413 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 413 L C 2.538 179.468 176.870 0.100 0.000 1.073 413 L CA 0.836 55.722 54.840 0.078 0.000 0.745 413 L CB -0.539 41.571 42.059 0.085 0.000 0.894 413 L HN 0.153 nan 8.230 nan 0.000 0.432 414 L N -0.765 120.532 121.223 0.124 0.000 2.042 414 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 414 L C 2.736 179.658 176.870 0.086 0.000 1.076 414 L CA 1.308 56.264 54.840 0.193 0.000 0.749 414 L CB -0.455 41.745 42.059 0.236 0.000 0.893 414 L HN 0.361 nan 8.230 nan 0.000 0.432 415 Q N -0.560 119.266 119.800 0.043 0.000 2.020 415 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 415 Q C 2.397 178.360 176.000 -0.061 0.000 0.982 415 Q CA 1.872 57.660 55.803 -0.024 0.000 0.838 415 Q CB -0.193 28.544 28.738 -0.001 0.000 0.899 415 Q HN 0.562 nan 8.270 nan 0.000 0.423 416 A N 0.669 123.483 122.820 -0.010 0.000 1.873 416 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 416 A C 2.005 179.576 177.584 -0.022 0.000 1.193 416 A CA 1.625 53.661 52.037 -0.002 0.000 0.629 416 A CB -0.960 18.064 19.000 0.040 0.000 0.826 416 A HN 0.458 nan 8.150 nan 0.000 0.447 417 L N 0.036 121.264 121.223 0.009 0.000 2.127 417 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 417 L C 2.229 179.000 176.870 -0.165 0.000 1.089 417 L CA 2.772 57.624 54.840 0.020 0.000 0.757 417 L CB -0.566 41.607 42.059 0.191 0.000 0.899 417 L HN 0.648 nan 8.230 nan 0.000 0.434 418 E N -0.858 119.079 120.200 -0.439 0.000 2.015 418 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 418 E C 2.179 178.576 176.600 -0.337 0.000 0.991 418 E CA 1.344 57.290 56.400 -0.757 0.000 0.802 418 E CB -0.343 28.780 29.700 -0.961 0.000 0.759 418 E HN 0.388 nan 8.360 nan 0.000 0.447 419 L N 1.612 122.706 121.223 -0.214 0.000 2.043 419 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 419 L C 2.459 179.283 176.870 -0.076 0.000 1.075 419 L CA 2.289 57.060 54.840 -0.115 0.000 0.752 419 L CB -1.089 40.927 42.059 -0.073 0.000 0.891 419 L HN 0.266 nan 8.230 nan 0.000 0.432 420 Q N -0.339 119.422 119.800 -0.066 0.000 2.030 420 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 420 Q C 2.146 178.146 176.000 0.001 0.000 0.986 420 Q CA 2.389 58.176 55.803 -0.025 0.000 0.843 420 Q CB -0.663 28.069 28.738 -0.010 0.000 0.904 420 Q HN 0.630 nan 8.270 nan 0.000 0.420 421 L N -0.081 121.128 121.223 -0.023 0.000 2.083 421 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 421 L C 2.454 179.354 176.870 0.049 0.000 1.083 421 L CA 1.629 56.477 54.840 0.014 0.000 0.752 421 L CB -0.447 41.590 42.059 -0.038 0.000 0.899 421 L HN 0.214 nan 8.230 nan 0.000 0.433 422 K N 0.238 120.631 120.400 -0.011 0.000 2.002 422 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 422 K C 2.109 178.718 176.600 0.015 0.000 1.048 422 K CA 1.197 57.485 56.287 0.001 0.000 0.930 422 K CB -0.293 32.188 32.500 -0.032 0.000 0.714 422 K HN 0.184 nan 8.250 nan 0.000 0.438 423 L N 1.108 122.330 121.223 -0.001 0.000 1.989 423 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 423 L C 2.288 179.147 176.870 -0.019 0.000 1.071 423 L CA 1.214 56.047 54.840 -0.011 0.000 0.749 423 L CB -0.533 41.515 42.059 -0.018 0.000 0.890 423 L HN 0.241 nan 8.230 nan 0.000 0.431 424 N N -1.100 117.601 118.700 0.003 0.000 2.459 424 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 424 N C 0.477 175.834 175.510 -0.255 0.000 1.046 424 N CA 0.911 53.914 53.050 -0.077 0.000 0.904 424 N CB 0.198 38.691 38.487 0.010 0.000 0.964 424 N HN 0.379 nan 8.380 nan 0.000 0.444 425 H N -1.953 117.088 119.070 -0.049 0.000 2.947 425 H HA 0.187 4.743 4.556 -0.000 0.000 0.222 425 H C -1.974 173.334 175.328 -0.033 0.000 1.414 425 H CA -1.105 54.916 56.048 -0.045 0.000 1.224 425 H CB 1.328 31.059 29.762 -0.051 0.000 2.100 425 H HN 0.157 nan 8.280 nan 0.000 0.524 426 P HA -0.265 nan 4.420 nan 0.000 0.220 426 P C 1.673 178.988 177.300 0.026 0.000 1.155 426 P CA 1.632 64.745 63.100 0.023 0.000 0.880 426 P CB 0.321 32.020 31.700 -0.002 0.000 0.790 427 E N -0.751 119.464 120.200 0.025 0.000 2.476 427 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 427 E C 0.117 176.733 176.600 0.027 0.000 1.064 427 E CA 0.213 56.625 56.400 0.019 0.000 0.866 427 E CB -0.595 29.110 29.700 0.008 0.000 0.952 427 E HN 0.026 nan 8.360 nan 0.000 0.492 428 S N 0.867 116.594 115.700 0.045 0.000 2.512 428 S HA 0.241 4.711 4.470 -0.000 0.000 0.291 428 S C -0.425 174.186 174.600 0.018 0.000 1.151 428 S CA -0.477 57.741 58.200 0.029 0.000 1.120 428 S CB 0.236 63.457 63.200 0.034 0.000 1.029 428 S HN 0.179 nan 8.310 nan 0.000 0.485 429 S N 3.401 119.109 115.700 0.013 0.000 2.525 429 S HA 0.118 4.588 4.470 -0.000 0.000 0.285 429 S C 0.574 175.185 174.600 0.019 0.000 1.283 429 S CA 0.421 58.631 58.200 0.017 0.000 1.072 429 S CB -0.089 63.119 63.200 0.013 0.000 0.867 429 S HN 0.866 nan 8.310 nan 0.000 0.492 430 Q N 1.908 121.731 119.800 0.039 0.000 2.481 430 Q HA -0.190 4.150 4.340 -0.000 0.000 0.272 430 Q C 0.425 176.450 176.000 0.042 0.000 1.157 430 Q CA 0.703 56.538 55.803 0.054 0.000 0.935 430 Q CB -1.907 26.850 28.738 0.032 0.000 1.338 430 Q HN 0.731 nan 8.270 nan 0.000 0.494 431 L N -0.941 120.301 121.223 0.031 0.000 2.046 431 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 431 L C 1.648 178.550 176.870 0.054 0.000 1.077 431 L CA 2.226 57.054 54.840 -0.020 0.000 0.747 431 L CB -0.483 41.513 42.059 -0.104 0.000 0.896 431 L HN 0.491 nan 8.230 nan 0.000 0.432 432 F N 0.743 120.659 119.950 -0.057 0.000 2.063 432 F HA -0.304 4.222 4.527 -0.000 0.000 0.298 432 F C 2.294 178.097 175.800 0.006 0.000 1.109 432 F CA 1.765 59.752 58.000 -0.020 0.000 1.212 432 F CB -1.057 37.944 39.000 0.003 0.000 0.973 432 F HN 0.179 nan 8.300 nan 0.000 0.480 433 A N 0.113 122.875 122.820 -0.097 0.000 1.897 433 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 433 A C 2.292 179.808 177.584 -0.112 0.000 1.181 433 A CA 1.487 53.398 52.037 -0.210 0.000 0.620 433 A CB -0.619 18.324 19.000 -0.096 0.000 0.821 433 A HN 0.433 nan 8.150 nan 0.000 0.443 434 K N -0.810 119.559 120.400 -0.052 0.000 2.097 434 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 434 K C 1.896 178.478 176.600 -0.030 0.000 1.049 434 K CA 1.339 57.605 56.287 -0.035 0.000 0.933 434 K CB -0.368 32.108 32.500 -0.040 0.000 0.717 434 K HN 0.420 nan 8.250 nan 0.000 0.442 435 L N 1.487 122.677 121.223 -0.055 0.000 2.005 435 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 435 L C 1.974 178.865 176.870 0.035 0.000 1.072 435 L CA 1.447 56.242 54.840 -0.075 0.000 0.744 435 L CB -0.520 41.462 42.059 -0.128 0.000 0.895 435 L HN 0.077 nan 8.230 nan 0.000 0.433 436 L N -0.653 120.574 121.223 0.006 0.000 2.079 436 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 436 L C 2.585 179.498 176.870 0.072 0.000 1.081 436 L CA 1.428 56.298 54.840 0.050 0.000 0.752 436 L CB -0.664 41.278 42.059 -0.196 0.000 0.896 436 L HN 0.454 nan 8.230 nan 0.000 0.433 437 Q N -0.451 119.366 119.800 0.029 0.000 2.364 437 Q HA -0.137 4.203 4.340 -0.000 0.000 0.207 437 Q C 1.925 177.991 176.000 0.110 0.000 0.970 437 Q CA 0.602 56.434 55.803 0.049 0.000 0.888 437 Q CB 0.019 28.773 28.738 0.026 0.000 0.951 437 Q HN 0.325 nan 8.270 nan 0.000 0.469 438 K N 0.589 121.088 120.400 0.165 0.000 2.283 438 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 438 K C 1.705 178.459 176.600 0.255 0.000 1.048 438 K CA 0.778 57.214 56.287 0.247 0.000 0.948 438 K CB -0.049 32.638 32.500 0.311 0.000 0.742 438 K HN 0.344 nan 8.250 nan 0.000 0.458 439 M N -0.068 119.684 119.600 0.253 0.000 2.358 439 M HA -0.150 4.330 4.480 -0.000 0.000 0.264 439 M C 2.123 178.473 176.300 0.084 0.000 1.064 439 M CA 1.276 56.681 55.300 0.176 0.000 1.093 439 M CB -0.288 32.393 32.600 0.136 0.000 1.401 439 M HN 0.059 nan 8.290 nan 0.000 0.440 440 T N 0.032 114.636 114.554 0.084 0.000 2.809 440 T HA -0.125 4.225 4.350 -0.000 0.000 0.260 440 T C 1.365 176.089 174.700 0.040 0.000 1.039 440 T CA 1.280 63.411 62.100 0.051 0.000 1.141 440 T CB -0.161 68.736 68.868 0.049 0.000 0.869 440 T HN 0.363 nan 8.240 nan 0.000 0.437 441 D N 1.108 121.555 120.400 0.078 0.000 2.149 441 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 441 D C 2.154 178.395 176.300 -0.099 0.000 1.001 441 D CA 1.137 55.180 54.000 0.072 0.000 0.849 441 D CB -0.193 40.765 40.800 0.264 0.000 0.939 441 D HN 0.401 nan 8.370 nan 0.000 0.449 442 L N 0.669 121.791 121.223 -0.168 0.000 1.976 442 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 442 L C 2.760 179.572 176.870 -0.095 0.000 1.071 442 L CA 1.049 55.721 54.840 -0.280 0.000 0.746 442 L CB -0.441 41.511 42.059 -0.178 0.000 0.890 442 L HN -0.057 nan 8.230 nan 0.000 0.432 443 R N 0.193 120.678 120.500 -0.025 0.000 2.143 443 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 443 R C 2.258 178.565 176.300 0.011 0.000 1.126 443 R CA 1.796 57.906 56.100 0.017 0.000 0.927 443 R CB -1.040 29.272 30.300 0.020 0.000 0.860 443 R HN 0.494 nan 8.270 nan 0.000 0.433 444 Q N 0.338 120.132 119.800 -0.009 0.000 2.082 444 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 444 Q C 2.379 178.358 176.000 -0.035 0.000 1.002 444 Q CA 1.753 57.547 55.803 -0.015 0.000 0.868 444 Q CB -0.678 28.052 28.738 -0.014 0.000 0.931 444 Q HN 0.486 nan 8.270 nan 0.000 0.414 445 I N 0.357 120.877 120.570 -0.084 0.000 2.151 445 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 445 I C 2.455 178.531 176.117 -0.068 0.000 1.080 445 I CA 1.127 62.335 61.300 -0.152 0.000 1.339 445 I CB -0.610 37.183 38.000 -0.345 0.000 1.039 445 I HN -0.001 nan 8.210 nan 0.000 0.409 446 V N 0.489 120.448 119.914 0.076 0.000 2.332 446 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 446 V C 2.507 178.677 176.094 0.127 0.000 1.055 446 V CA 2.531 64.966 62.300 0.225 0.000 1.038 446 V CB -0.996 30.967 31.823 0.232 0.000 0.651 446 V HN 0.488 nan 8.190 nan 0.000 0.450 447 T N 0.007 114.596 114.554 0.058 0.000 2.595 447 T HA -0.235 4.115 4.350 -0.000 0.000 0.264 447 T C 1.785 176.469 174.700 -0.027 0.000 1.058 447 T CA 2.016 64.125 62.100 0.015 0.000 1.166 447 T CB -0.335 68.535 68.868 0.003 0.000 0.863 447 T HN 0.672 nan 8.240 nan 0.000 0.415 448 E N -0.178 119.994 120.200 -0.046 0.000 2.160 448 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 448 E C 2.061 178.575 176.600 -0.143 0.000 0.991 448 E CA 1.260 57.599 56.400 -0.101 0.000 0.810 448 E CB -0.278 29.356 29.700 -0.110 0.000 0.742 448 E HN 0.609 nan 8.360 nan 0.000 0.466 449 H N 0.889 119.865 119.070 -0.156 0.000 2.293 449 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 449 H C 2.060 177.288 175.328 -0.168 0.000 1.082 449 H CA 1.770 57.742 56.048 -0.127 0.000 1.308 449 H CB -0.094 29.685 29.762 0.029 0.000 1.375 449 H HN -0.069 nan 8.280 nan 0.000 0.495 450 V N 1.495 121.315 119.914 -0.156 0.000 2.343 450 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 450 V C 2.411 178.346 176.094 -0.266 0.000 1.051 450 V CA 2.188 64.294 62.300 -0.322 0.000 1.036 450 V CB -0.694 30.961 31.823 -0.279 0.000 0.654 450 V HN 0.693 nan 8.190 nan 0.000 0.451 451 Q N -0.324 119.350 119.800 -0.210 0.000 2.167 451 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 451 Q C 2.205 178.053 176.000 -0.252 0.000 0.970 451 Q CA 1.595 57.282 55.803 -0.193 0.000 0.855 451 Q CB -0.418 28.229 28.738 -0.152 0.000 0.911 451 Q HN 0.517 nan 8.270 nan 0.000 0.438 452 L N -0.043 120.958 121.223 -0.369 0.000 2.093 452 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 452 L C 2.185 178.873 176.870 -0.304 0.000 1.085 452 L CA 0.398 54.919 54.840 -0.532 0.000 0.755 452 L CB -0.160 41.224 42.059 -1.124 0.000 0.904 452 L HN 0.233 nan 8.230 nan 0.000 0.435 453 L N -0.646 120.443 121.223 -0.224 0.000 2.056 453 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 453 L C 2.642 179.438 176.870 -0.122 0.000 1.078 453 L CA 1.638 56.420 54.840 -0.096 0.000 0.749 453 L CB -0.702 41.215 42.059 -0.235 0.000 0.901 453 L HN 0.257 nan 8.230 nan 0.000 0.433 454 Q N -1.012 118.694 119.800 -0.156 0.000 2.226 454 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 454 Q C 2.277 178.211 176.000 -0.110 0.000 0.975 454 Q CA 1.360 57.091 55.803 -0.119 0.000 0.866 454 Q CB -0.346 28.322 28.738 -0.117 0.000 0.915 454 Q HN 0.403 nan 8.270 nan 0.000 0.440 455 V N 0.764 120.595 119.914 -0.138 0.000 2.407 455 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 455 V C 2.286 178.300 176.094 -0.133 0.000 1.041 455 V CA 0.980 63.198 62.300 -0.137 0.000 1.040 455 V CB -0.378 31.340 31.823 -0.175 0.000 0.671 455 V HN 0.253 nan 8.190 nan 0.000 0.455 456 I N 0.481 120.963 120.570 -0.147 0.000 2.163 456 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 456 I C 2.605 178.667 176.117 -0.093 0.000 1.085 456 I CA 1.804 63.002 61.300 -0.171 0.000 1.347 456 I CB -0.413 37.456 38.000 -0.218 0.000 1.044 456 I HN 0.296 nan 8.210 nan 0.000 0.408 457 K N 1.706 122.066 120.400 -0.067 0.000 2.304 457 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 457 K C 1.720 178.302 176.600 -0.031 0.000 1.044 457 K CA 1.722 57.988 56.287 -0.035 0.000 0.932 457 K CB -0.118 32.363 32.500 -0.032 0.000 0.735 457 K HN 0.302 nan 8.250 nan 0.000 0.468 458 K N -1.355 119.018 120.400 -0.046 0.000 2.276 458 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 458 K C 1.904 178.485 176.600 -0.031 0.000 1.052 458 K CA 1.127 57.392 56.287 -0.036 0.000 0.984 458 K CB 0.358 32.832 32.500 -0.044 0.000 0.836 458 K HN 0.385 nan 8.250 nan 0.000 0.490 459 T N -0.869 113.658 114.554 -0.044 0.000 2.937 459 T HA -0.002 4.348 4.350 -0.000 0.000 0.260 459 T C 0.774 175.475 174.700 0.002 0.000 1.051 459 T CA 0.637 62.719 62.100 -0.029 0.000 1.141 459 T CB 0.043 68.879 68.868 -0.053 0.000 0.879 459 T HN -0.119 nan 8.240 nan 0.000 0.459 460 E N 2.214 122.419 120.200 0.008 0.000 2.267 460 E HA 0.318 4.668 4.350 -0.000 0.000 0.241 460 E C 1.022 177.641 176.600 0.032 0.000 0.950 460 E CA -0.239 56.188 56.400 0.045 0.000 0.776 460 E CB 0.801 30.562 29.700 0.102 0.000 1.207 460 E HN 0.467 nan 8.360 nan 0.000 0.436 461 T N -1.024 113.544 114.554 0.024 0.000 3.025 461 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 461 T C 0.857 175.573 174.700 0.027 0.000 1.126 461 T CA 1.164 63.276 62.100 0.019 0.000 1.105 461 T CB -0.063 68.814 68.868 0.014 0.000 0.884 461 T HN 0.264 nan 8.240 nan 0.000 0.522 462 D N -0.460 119.961 120.400 0.036 0.000 2.369 462 D HA 0.242 4.882 4.640 -0.000 0.000 0.211 462 D C 0.521 176.851 176.300 0.051 0.000 1.077 462 D CA -0.425 53.598 54.000 0.039 0.000 0.842 462 D CB -0.400 40.422 40.800 0.037 0.000 0.947 462 D HN 0.358 nan 8.370 nan 0.000 0.509 463 M N 2.219 121.855 119.600 0.061 0.000 2.188 463 M HA 0.211 4.691 4.480 -0.000 0.000 0.354 463 M C -0.498 175.842 176.300 0.068 0.000 1.342 463 M CA -0.358 54.989 55.300 0.079 0.000 1.117 463 M CB 0.876 33.532 32.600 0.092 0.000 1.670 463 M HN -0.005 nan 8.290 nan 0.000 0.466 464 S N 5.869 121.615 115.700 0.077 0.000 2.520 464 S HA 0.524 4.994 4.470 -0.000 0.000 0.324 464 S C -0.623 174.036 174.600 0.099 0.000 1.069 464 S CA -1.055 57.187 58.200 0.071 0.000 1.121 464 S CB 0.586 63.819 63.200 0.055 0.000 0.971 464 S HN 0.759 nan 8.310 nan 0.000 0.463 465 L N 5.073 126.357 121.223 0.103 0.000 2.410 465 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 465 L C 0.551 177.525 176.870 0.173 0.000 1.144 465 L CA 0.245 55.173 54.840 0.147 0.000 0.863 465 L CB -0.058 42.086 42.059 0.141 0.000 1.140 465 L HN 0.861 nan 8.230 nan 0.000 0.463 466 H N 7.101 126.228 119.070 0.094 0.000 3.001 466 H HA 0.053 4.609 4.556 0.000 0.000 0.334 466 H C -1.910 173.457 175.328 0.065 0.000 1.034 466 H CA -1.321 54.772 56.048 0.076 0.000 1.420 466 H CB 1.000 30.807 29.762 0.076 0.000 1.405 466 H HN 0.530 nan 8.280 nan 0.000 0.593 467 P HA -0.252 nan 4.420 nan 0.000 0.216 467 P C 2.107 179.566 177.300 0.265 0.000 1.167 467 P CA 1.042 64.262 63.100 0.201 0.000 0.914 467 P CB 0.153 31.877 31.700 0.041 0.000 0.793 468 L N -1.191 120.265 121.223 0.387 0.000 2.051 468 L HA -0.205 4.135 4.340 -0.000 0.000 0.214 468 L C 1.994 178.877 176.870 0.021 0.000 1.076 468 L CA 2.247 57.148 54.840 0.101 0.000 0.758 468 L CB -1.333 40.692 42.059 -0.057 0.000 0.890 468 L HN -0.006 nan 8.230 nan 0.000 0.433 469 L N -0.230 121.017 121.223 0.039 0.000 2.217 469 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 469 L C 2.775 179.702 176.870 0.095 0.000 1.107 469 L CA 1.310 56.167 54.840 0.029 0.000 0.783 469 L CB -0.690 41.437 42.059 0.113 0.000 0.919 469 L HN 0.344 nan 8.230 nan 0.000 0.442 470 Q N -0.949 118.938 119.800 0.145 0.000 2.119 470 Q HA -0.191 4.148 4.340 -0.000 0.000 0.201 470 Q C 2.018 178.072 176.000 0.091 0.000 0.972 470 Q CA 0.983 56.873 55.803 0.145 0.000 0.847 470 Q CB 0.019 28.829 28.738 0.121 0.000 0.903 470 Q HN 0.442 nan 8.270 nan 0.000 0.433 471 E N 1.117 121.347 120.200 0.050 0.000 2.017 471 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 471 E C 2.060 178.641 176.600 -0.032 0.000 0.997 471 E CA 0.754 57.162 56.400 0.014 0.000 0.804 471 E CB -0.270 29.435 29.700 0.008 0.000 0.757 471 E HN 0.305 nan 8.360 nan 0.000 0.448 472 I N 0.508 121.021 120.570 -0.095 0.000 2.091 472 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 472 I C 0.724 176.719 176.117 -0.203 0.000 1.046 472 I CA 1.146 62.321 61.300 -0.208 0.000 1.306 472 I CB -0.407 37.398 38.000 -0.326 0.000 1.018 472 I HN 0.046 nan 8.210 nan 0.000 0.404 473 Y N 1.289 121.552 120.300 -0.062 0.000 2.411 473 Y HA 0.189 4.739 4.550 -0.000 0.000 0.333 473 Y C 0.557 176.421 175.900 -0.061 0.000 1.186 473 Y CA 0.166 58.218 58.100 -0.079 0.000 1.381 473 Y CB 0.423 38.856 38.460 -0.045 0.000 1.273 473 Y HN 0.014 nan 8.280 nan 0.000 0.546 474 K N 0.648 121.130 120.400 0.136 0.000 1.763 474 K HA 0.498 4.818 4.320 -0.000 0.000 0.265 474 K C -1.404 175.221 176.600 0.042 0.000 0.886 474 K CA -0.725 55.599 56.287 0.061 0.000 0.737 474 K CB 0.797 33.315 32.500 0.030 0.000 2.312 474 K HN 0.504 nan 8.250 nan 0.000 0.831 475 D N -0.306 120.115 120.400 0.035 0.000 2.581 475 D HA 0.544 5.184 4.640 -0.000 0.000 0.232 475 D C -0.889 175.432 176.300 0.036 0.000 1.143 475 D CA -0.546 53.466 54.000 0.020 0.000 0.881 475 D CB 1.681 42.486 40.800 0.008 0.000 1.500 475 D HN 0.518 nan 8.370 nan 0.000 0.458 476 L N 0.000 121.238 121.223 0.025 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.860 54.840 0.033 0.000 0.813 476 L CB 0.000 42.078 42.059 0.032 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502