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 1fm6_1_X DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIKFK HITPLQEQSK EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD LY 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.303 177.300 0.005 0.000 1.155 206 P CA 0.000 63.106 63.100 0.010 0.000 0.800 206 P CB 0.000 31.706 31.700 0.010 0.000 0.726 207 E N 0.794 120.997 120.200 0.005 0.000 2.316 207 E HA 0.411 4.762 4.350 0.001 0.000 0.275 207 E C 0.962 177.564 176.600 0.003 0.000 1.029 207 E CA 0.542 56.944 56.400 0.003 0.000 0.871 207 E CB 1.334 31.036 29.700 0.003 0.000 1.022 207 E HN 0.342 nan 8.360 nan 0.000 0.418 208 S N 3.932 119.631 115.700 -0.001 0.000 2.401 208 S HA -0.348 4.122 4.470 0.001 0.000 0.236 208 S C 1.816 176.418 174.600 0.004 0.000 1.058 208 S CA 1.929 60.128 58.200 -0.001 0.000 1.151 208 S CB -0.492 62.705 63.200 -0.005 0.000 1.049 208 S HN 0.760 nan 8.310 nan 0.000 0.432 209 A N 2.064 124.887 122.820 0.004 0.000 1.915 209 A HA -0.274 4.046 4.320 0.001 0.000 0.220 209 A C 1.861 179.453 177.584 0.013 0.000 1.198 209 A CA 2.213 54.255 52.037 0.008 0.000 0.647 209 A CB -0.994 18.009 19.000 0.005 0.000 0.825 209 A HN 0.546 nan 8.150 nan 0.000 0.456 210 D N -0.449 119.958 120.400 0.012 0.000 2.097 210 D HA -0.112 4.529 4.640 0.001 0.000 0.195 210 D C 1.853 178.169 176.300 0.026 0.000 0.989 210 D CA 1.115 55.124 54.000 0.015 0.000 0.827 210 D CB -0.455 40.352 40.800 0.012 0.000 0.966 210 D HN 0.263 nan 8.370 nan 0.000 0.456 211 L N 1.225 122.463 121.223 0.024 0.000 2.043 211 L HA -0.171 4.170 4.340 0.001 0.000 0.212 211 L C 2.381 179.275 176.870 0.041 0.000 1.075 211 L CA 1.484 56.343 54.840 0.032 0.000 0.752 211 L CB -0.609 41.460 42.059 0.017 0.000 0.891 211 L HN -0.059 nan 8.230 nan 0.000 0.432 212 R N -0.918 119.601 120.500 0.031 0.000 2.090 212 R HA 0.057 4.398 4.340 0.001 0.000 0.228 212 R C 2.174 178.506 176.300 0.053 0.000 1.110 212 R CA 1.201 57.321 56.100 0.033 0.000 0.973 212 R CB -1.101 29.210 30.300 0.018 0.000 0.869 212 R HN 0.384 nan 8.270 nan 0.000 0.440 213 A N 1.184 124.036 122.820 0.052 0.000 1.898 213 A HA -0.121 4.199 4.320 0.001 0.000 0.216 213 A C 2.165 179.815 177.584 0.110 0.000 1.181 213 A CA 1.011 53.089 52.037 0.068 0.000 0.620 213 A CB -0.510 18.513 19.000 0.039 0.000 0.819 213 A HN 0.205 nan 8.150 nan 0.000 0.442 214 L N -0.068 121.215 121.223 0.099 0.000 2.012 214 L HA -0.089 4.252 4.340 0.001 0.000 0.210 214 L C 2.655 179.633 176.870 0.181 0.000 1.073 214 L CA 2.161 57.087 54.840 0.143 0.000 0.748 214 L CB -0.981 41.142 42.059 0.107 0.000 0.891 214 L HN 0.373 nan 8.230 nan 0.000 0.431 215 A N -0.156 122.746 122.820 0.136 0.000 1.842 215 A HA -0.341 3.980 4.320 0.001 0.000 0.217 215 A C 2.377 180.066 177.584 0.175 0.000 1.206 215 A CA 2.422 54.540 52.037 0.136 0.000 0.630 215 A CB -0.956 18.095 19.000 0.084 0.000 0.839 215 A HN 0.465 nan 8.150 nan 0.000 0.447 216 K N -0.743 119.751 120.400 0.156 0.000 2.052 216 K HA -0.295 4.026 4.320 0.001 0.000 0.215 216 K C 1.938 178.689 176.600 0.251 0.000 1.053 216 K CA 2.592 58.997 56.287 0.196 0.000 0.934 216 K CB -0.656 31.932 32.500 0.147 0.000 0.717 216 K HN 0.718 nan 8.250 nan 0.000 0.450 217 H N -0.077 119.069 119.070 0.127 0.000 2.290 217 H HA -0.078 4.479 4.556 0.001 0.000 0.298 217 H C 1.810 177.210 175.328 0.120 0.000 1.087 217 H CA 2.449 58.556 56.048 0.098 0.000 1.291 217 H CB -0.367 29.430 29.762 0.058 0.000 1.369 217 H HN 0.217 nan 8.280 nan 0.000 0.492 218 L N -0.869 120.374 121.223 0.034 0.000 2.012 218 L HA -0.235 4.106 4.340 0.001 0.000 0.210 218 L C 2.380 179.387 176.870 0.228 0.000 1.073 218 L CA 1.749 56.626 54.840 0.062 0.000 0.748 218 L CB -0.708 41.483 42.059 0.220 0.000 0.891 218 L HN 0.368 nan 8.230 nan 0.000 0.431 219 Y N 0.935 121.303 120.300 0.112 0.000 2.224 219 Y HA -0.268 4.283 4.550 0.001 0.000 0.289 219 Y C 2.256 178.251 175.900 0.158 0.000 1.146 219 Y CA 1.627 59.786 58.100 0.098 0.000 1.182 219 Y CB -0.250 38.224 38.460 0.024 0.000 0.983 219 Y HN 0.218 nan 8.280 nan 0.000 0.524 220 D N -0.961 119.405 120.400 -0.056 0.000 2.123 220 D HA -0.165 4.476 4.640 0.001 0.000 0.200 220 D C 2.401 178.633 176.300 -0.114 0.000 0.976 220 D CA 1.450 55.367 54.000 -0.138 0.000 0.831 220 D CB -0.396 40.403 40.800 -0.001 0.000 0.974 220 D HN 0.386 nan 8.370 nan 0.000 0.469 221 S N -0.393 115.243 115.700 -0.107 0.000 2.356 221 S HA -0.228 4.243 4.470 0.001 0.000 0.223 221 S C 2.093 176.771 174.600 0.130 0.000 1.032 221 S CA 0.942 59.088 58.200 -0.090 0.000 1.005 221 S CB -0.549 62.471 63.200 -0.300 0.000 0.867 221 S HN 0.304 nan 8.310 nan 0.000 0.449 222 Y N 2.272 122.714 120.300 0.237 0.000 2.040 222 Y HA -0.191 4.360 4.550 0.001 0.000 0.275 222 Y C 2.021 177.946 175.900 0.041 0.000 1.171 222 Y CA 2.125 60.385 58.100 0.265 0.000 1.123 222 Y CB -0.577 38.021 38.460 0.229 0.000 0.963 222 Y HN 0.262 nan 8.280 nan 0.000 0.493 223 I N 0.633 121.290 120.570 0.145 0.000 2.335 223 I HA -0.285 3.886 4.170 0.001 0.000 0.251 223 I C 2.033 178.102 176.117 -0.080 0.000 1.129 223 I CA 1.511 62.809 61.300 -0.004 0.000 1.402 223 I CB -1.139 36.758 38.000 -0.172 0.000 1.069 223 I HN 0.306 nan 8.210 nan 0.000 0.424 224 K N 0.115 120.451 120.400 -0.107 0.000 2.296 224 K HA 0.075 4.396 4.320 0.001 0.000 0.200 224 K C 2.037 178.506 176.600 -0.218 0.000 1.048 224 K CA 0.591 56.800 56.287 -0.130 0.000 0.966 224 K CB 0.005 32.441 32.500 -0.106 0.000 0.754 224 K HN 0.218 nan 8.250 nan 0.000 0.466 225 S N -0.192 115.276 115.700 -0.387 0.000 2.497 225 S HA 0.190 4.660 4.470 0.001 0.000 0.218 225 S C -0.120 173.983 174.600 -0.829 0.000 1.023 225 S CA -0.155 57.650 58.200 -0.658 0.000 0.913 225 S CB 0.225 62.891 63.200 -0.891 0.000 0.800 225 S HN 0.062 nan 8.310 nan 0.000 0.505 226 F N 2.578 122.355 119.950 -0.288 0.000 2.359 226 F HA 0.403 4.931 4.527 0.001 0.000 0.369 226 F C -1.600 174.070 175.800 -0.216 0.000 1.084 226 F CA -2.710 55.091 58.000 -0.332 0.000 1.096 226 F CB 1.014 39.635 39.000 -0.632 0.000 1.335 226 F HN -0.079 nan 8.300 nan 0.000 0.457 227 P HA -0.169 nan 4.420 nan 0.000 0.213 227 P C 0.606 177.927 177.300 0.035 0.000 1.170 227 P CA 0.955 64.060 63.100 0.009 0.000 0.898 227 P CB 0.642 32.340 31.700 -0.003 0.000 0.787 228 L N 2.323 123.567 121.223 0.036 0.000 2.334 228 L HA 0.220 4.561 4.340 0.001 0.000 0.286 228 L C 0.459 177.356 176.870 0.045 0.000 1.108 228 L CA -0.351 54.515 54.840 0.043 0.000 0.875 228 L CB -0.776 41.305 42.059 0.035 0.000 1.246 228 L HN 0.056 nan 8.230 nan 0.000 0.439 229 T N 0.318 114.922 114.554 0.084 0.000 2.824 229 T HA 0.235 4.586 4.350 0.001 0.000 0.277 229 T C 1.090 175.872 174.700 0.136 0.000 0.975 229 T CA -0.307 61.878 62.100 0.142 0.000 0.966 229 T CB 1.037 70.045 68.868 0.233 0.000 1.054 229 T HN 0.587 nan 8.240 nan 0.000 0.533 230 K N 0.118 120.622 120.400 0.173 0.000 2.057 230 K HA -0.017 4.303 4.320 0.001 0.000 0.206 230 K C 2.496 179.169 176.600 0.122 0.000 1.050 230 K CA 1.094 57.463 56.287 0.136 0.000 0.935 230 K CB -0.908 31.678 32.500 0.143 0.000 0.715 230 K HN 0.702 nan 8.250 nan 0.000 0.439 231 A N 1.926 124.828 122.820 0.136 0.000 1.869 231 A HA -0.284 4.037 4.320 0.001 0.000 0.218 231 A C 1.975 179.617 177.584 0.097 0.000 1.203 231 A CA 2.293 54.397 52.037 0.112 0.000 0.638 231 A CB -0.647 18.431 19.000 0.130 0.000 0.831 231 A HN 0.373 nan 8.150 nan 0.000 0.450 232 K N -0.608 119.853 120.400 0.102 0.000 2.020 232 K HA -0.135 4.186 4.320 0.001 0.000 0.212 232 K C 2.389 179.038 176.600 0.082 0.000 1.050 232 K CA 1.325 57.663 56.287 0.085 0.000 0.929 232 K CB -0.442 32.107 32.500 0.082 0.000 0.714 232 K HN 0.480 nan 8.250 nan 0.000 0.443 233 A N 1.532 124.405 122.820 0.090 0.000 1.865 233 A HA -0.219 4.101 4.320 0.001 0.000 0.217 233 A C 2.128 179.769 177.584 0.094 0.000 1.191 233 A CA 1.714 53.808 52.037 0.095 0.000 0.623 233 A CB -0.544 18.514 19.000 0.096 0.000 0.826 233 A HN 0.224 nan 8.150 nan 0.000 0.444 234 R N -0.829 119.724 120.500 0.087 0.000 2.189 234 R HA -0.033 4.307 4.340 0.001 0.000 0.223 234 R C 2.315 178.653 176.300 0.062 0.000 1.092 234 R CA 0.953 57.099 56.100 0.077 0.000 0.989 234 R CB -0.318 30.024 30.300 0.069 0.000 0.876 234 R HN 0.552 nan 8.270 nan 0.000 0.457 235 A N 1.054 123.911 122.820 0.062 0.000 1.841 235 A HA -0.150 4.170 4.320 0.001 0.000 0.214 235 A C 2.030 179.643 177.584 0.048 0.000 1.195 235 A CA 1.238 53.305 52.037 0.050 0.000 0.611 235 A CB -0.528 18.503 19.000 0.052 0.000 0.835 235 A HN 0.248 nan 8.150 nan 0.000 0.443 236 I N -0.142 120.464 120.570 0.060 0.000 2.315 236 I HA -0.271 3.900 4.170 0.001 0.000 0.251 236 I C 2.219 178.368 176.117 0.052 0.000 1.125 236 I CA 1.099 62.436 61.300 0.061 0.000 1.392 236 I CB -0.284 37.767 38.000 0.084 0.000 1.065 236 I HN 0.301 nan 8.210 nan 0.000 0.424 237 L N -0.610 120.652 121.223 0.065 0.000 2.270 237 L HA -0.115 4.226 4.340 0.001 0.000 0.210 237 L C 2.546 179.421 176.870 0.008 0.000 1.104 237 L CA 1.086 55.955 54.840 0.049 0.000 0.804 237 L CB -0.529 41.592 42.059 0.104 0.000 0.937 237 L HN 0.293 nan 8.230 nan 0.000 0.450 238 T N -1.353 113.211 114.554 0.017 0.000 2.739 238 T HA 0.064 4.415 4.350 0.001 0.000 0.249 238 T C 1.301 175.996 174.700 -0.008 0.000 1.050 238 T CA 1.635 63.738 62.100 0.004 0.000 1.165 238 T CB 0.274 69.151 68.868 0.014 0.000 0.872 238 T HN 0.474 nan 8.240 nan 0.000 0.411 239 G N 0.379 109.179 108.800 0.000 0.000 4.248 239 G HA2 0.072 4.033 3.960 0.001 0.000 0.218 239 G HA3 0.072 4.033 3.960 0.001 0.000 0.218 239 G C 0.586 175.489 174.900 0.004 0.000 0.790 239 G CA 0.242 45.339 45.100 -0.004 0.000 0.844 239 G HN 0.565 nan 8.290 nan 0.000 0.588 240 K N 0.549 120.956 120.400 0.012 0.000 2.867 240 K HA 0.414 4.735 4.320 0.001 0.000 0.318 240 K C 0.834 177.446 176.600 0.019 0.000 1.081 240 K CA 0.486 56.782 56.287 0.015 0.000 1.275 240 K CB -1.006 31.506 32.500 0.019 0.000 1.472 240 K HN 0.490 nan 8.250 nan 0.000 0.514 241 T N 1.339 115.908 114.554 0.025 0.000 0.626 241 T HA -0.178 4.173 4.350 0.001 0.000 0.764 241 T C -0.318 174.397 174.700 0.024 0.000 0.991 241 T CA 0.907 63.024 62.100 0.028 0.000 4.028 241 T CB -1.080 67.809 68.868 0.035 0.000 2.274 241 T HN 0.729 nan 8.240 nan 0.000 0.391 242 T N 3.248 117.816 114.554 0.023 0.000 2.811 242 T HA 0.558 4.909 4.350 0.001 0.000 0.309 242 T C 0.700 175.414 174.700 0.023 0.000 1.005 242 T CA 0.436 62.548 62.100 0.020 0.000 0.955 242 T CB 0.454 69.332 68.868 0.017 0.000 0.970 242 T HN 0.882 nan 8.240 nan 0.000 0.496 243 D N 2.559 122.974 120.400 0.025 0.000 1.149 243 D HA -0.029 4.612 4.640 0.001 0.000 0.854 243 D C -0.294 176.025 176.300 0.032 0.000 0.417 243 D CA -0.066 53.950 54.000 0.027 0.000 1.373 243 D CB -0.185 40.633 40.800 0.029 0.000 1.015 243 D HN 0.658 nan 8.370 nan 0.000 0.406 244 K N 0.457 120.878 120.400 0.036 0.000 2.578 244 K HA 0.579 4.900 4.320 0.001 0.000 0.269 244 K C -1.747 174.881 176.600 0.045 0.000 0.941 244 K CA -0.555 55.759 56.287 0.045 0.000 0.847 244 K CB 2.098 34.631 32.500 0.054 0.000 1.397 244 K HN -0.053 nan 8.250 nan 0.000 0.422 245 S N 2.638 118.367 115.700 0.047 0.000 2.520 245 S HA 0.502 4.973 4.470 0.001 0.000 0.324 245 S C -2.277 172.360 174.600 0.063 0.000 1.069 245 S CA -1.356 56.865 58.200 0.035 0.000 1.121 245 S CB 0.105 63.311 63.200 0.010 0.000 0.971 245 S HN 0.546 nan 8.310 nan 0.000 0.463 246 P HA -0.072 nan 4.420 nan 0.000 0.261 246 P C -0.747 176.648 177.300 0.158 0.000 1.158 246 P CA 0.261 63.445 63.100 0.140 0.000 0.758 246 P CB 0.013 31.807 31.700 0.157 0.000 0.763 247 F N 5.196 125.190 119.950 0.074 0.000 2.506 247 F HA 0.223 4.751 4.527 0.001 0.000 0.371 247 F C 0.279 176.144 175.800 0.108 0.000 1.078 247 F CA -0.332 57.707 58.000 0.065 0.000 1.195 247 F CB 0.443 39.466 39.000 0.038 0.000 1.099 247 F HN 0.093 nan 8.300 nan 0.000 0.548 248 V N 8.086 127.882 119.914 -0.197 0.000 2.465 248 V HA 0.470 4.591 4.120 0.001 0.000 0.279 248 V C -0.433 175.651 176.094 -0.017 0.000 1.045 248 V CA -0.511 61.827 62.300 0.064 0.000 0.938 248 V CB 0.869 32.749 31.823 0.095 0.000 0.986 248 V HN 0.646 nan 8.190 nan 0.000 0.467 249 I N 8.181 128.809 120.570 0.096 0.000 2.328 249 I HA 0.384 4.555 4.170 0.001 0.000 0.287 249 I C 0.174 176.146 176.117 -0.242 0.000 1.012 249 I CA -0.248 60.959 61.300 -0.155 0.000 1.195 249 I CB 1.172 39.094 38.000 -0.129 0.000 1.350 249 I HN 0.840 nan 8.210 nan 0.000 0.464 250 Y N 3.140 123.301 120.300 -0.233 0.000 2.481 250 Y HA 0.483 5.034 4.550 0.001 0.000 0.247 250 Y C -0.064 175.711 175.900 -0.209 0.000 1.151 250 Y CA -0.804 57.211 58.100 -0.142 0.000 1.238 250 Y CB -0.051 38.390 38.460 -0.032 0.000 1.179 250 Y HN 0.520 nan 8.280 nan 0.000 0.524 251 D N -1.410 118.546 120.400 -0.740 0.000 2.792 251 D HA 0.091 4.732 4.640 0.001 0.000 0.335 251 D C 0.398 176.379 176.300 -0.532 0.000 1.353 251 D CA -0.615 53.178 54.000 -0.345 0.000 0.839 251 D CB 0.304 41.151 40.800 0.079 0.000 1.396 251 D HN 0.088 nan 8.370 nan 0.000 0.479 252 M N 0.010 119.615 119.600 0.009 0.000 2.319 252 M HA -0.065 4.415 4.480 0.001 0.000 0.265 252 M C 1.731 177.991 176.300 -0.067 0.000 1.068 252 M CA 0.906 56.230 55.300 0.040 0.000 1.118 252 M CB -0.412 32.282 32.600 0.157 0.000 1.395 252 M HN 0.397 nan 8.290 nan 0.000 0.435 253 N N 0.435 119.083 118.700 -0.086 0.000 2.080 253 N HA -0.125 4.616 4.740 0.001 0.000 0.189 253 N C 1.669 177.094 175.510 -0.142 0.000 1.036 253 N CA 2.080 55.088 53.050 -0.071 0.000 0.846 253 N CB -0.067 38.410 38.487 -0.017 0.000 1.015 253 N HN 0.333 nan 8.380 nan 0.000 0.423 254 S N 0.929 116.423 115.700 -0.344 0.000 2.419 254 S HA -0.132 4.339 4.470 0.001 0.000 0.233 254 S C 2.113 176.630 174.600 -0.139 0.000 1.016 254 S CA 0.684 58.686 58.200 -0.330 0.000 0.974 254 S CB -0.555 62.070 63.200 -0.958 0.000 0.786 254 S HN 0.315 nan 8.310 nan 0.000 0.492 255 L N 1.107 122.172 121.223 -0.262 0.000 1.994 255 L HA 0.120 4.461 4.340 0.001 0.000 0.208 255 L C 2.517 179.334 176.870 -0.089 0.000 1.071 255 L CA 1.952 56.691 54.840 -0.169 0.000 0.745 255 L CB -0.785 41.183 42.059 -0.152 0.000 0.892 255 L HN 0.326 nan 8.230 nan 0.000 0.431 256 M N -1.624 117.935 119.600 -0.069 0.000 2.117 256 M HA -0.210 4.271 4.480 0.001 0.000 0.262 256 M C 2.035 178.287 176.300 -0.079 0.000 1.065 256 M CA 1.692 56.960 55.300 -0.052 0.000 1.114 256 M CB -0.105 32.480 32.600 -0.026 0.000 1.361 256 M HN 0.276 nan 8.290 nan 0.000 0.408 257 M N -0.144 119.421 119.600 -0.059 0.000 2.267 257 M HA 0.002 4.483 4.480 0.001 0.000 0.263 257 M C 1.137 177.254 176.300 -0.306 0.000 1.063 257 M CA 0.808 56.069 55.300 -0.065 0.000 1.090 257 M CB -1.976 30.690 32.600 0.111 0.000 1.392 257 M HN 0.215 nan 8.290 nan 0.000 0.422 258 G N 0.465 109.035 108.800 -0.384 0.000 2.372 258 G HA2 0.392 4.353 3.960 0.001 0.000 0.283 258 G HA3 0.392 4.353 3.960 0.001 0.000 0.283 258 G C -0.105 174.599 174.900 -0.327 0.000 1.177 258 G CA -0.160 44.528 45.100 -0.686 0.000 0.842 258 G HN 0.495 nan 8.290 nan 0.000 0.503 259 E N 1.252 121.269 120.200 -0.306 0.000 2.314 259 E HA -0.035 4.315 4.350 0.001 0.000 0.225 259 E C -0.805 175.710 176.600 -0.143 0.000 1.095 259 E CA -0.034 56.270 56.400 -0.160 0.000 0.703 259 E CB 0.225 29.855 29.700 -0.118 0.000 0.955 259 E HN 0.686 nan 8.360 nan 0.000 0.437 260 D N -1.818 118.488 120.400 -0.156 0.000 2.410 260 D HA 0.142 4.783 4.640 0.001 0.000 0.275 260 D C 1.011 177.273 176.300 -0.064 0.000 1.152 260 D CA 0.669 54.605 54.000 -0.107 0.000 0.825 260 D CB 0.217 40.935 40.800 -0.137 0.000 1.312 260 D HN 0.198 nan 8.370 nan 0.000 0.532 261 K N 1.125 121.484 120.400 -0.067 0.000 2.850 261 K HA 0.715 5.036 4.320 0.001 0.000 0.262 261 K C 1.701 178.299 176.600 -0.004 0.000 2.026 261 K CA 0.859 57.139 56.287 -0.013 0.000 1.108 261 K CB -1.150 nan 32.500 nan 0.000 2.419 261 K HN 0.590 nan 8.250 nan 0.000 0.398 262 I N 1.187 121.761 120.570 0.006 0.000 3.256 262 I HA 0.188 4.359 4.170 0.001 0.000 0.202 262 I C 1.647 177.781 176.117 0.029 0.000 1.395 262 I CA 2.785 64.102 61.300 0.027 0.000 0.884 262 I CB -1.825 nan 38.000 nan 0.000 1.679 262 I HN 1.467 nan 8.210 nan 0.000 0.984 263 K N 0.882 121.307 120.400 0.042 0.000 3.358 263 K HA 0.576 4.897 4.320 0.001 0.000 0.297 263 K C 1.593 178.209 176.600 0.026 0.000 1.064 263 K CA 1.236 57.549 56.287 0.043 0.000 1.144 263 K CB -2.124 nan 32.500 nan 0.000 1.289 263 K HN 2.350 nan 8.250 nan 0.000 0.372 264 F N 0.704 120.660 119.950 0.010 0.000 2.549 264 F HA -0.040 4.488 4.527 0.001 0.000 0.295 264 F C 2.648 178.451 175.800 0.005 0.000 1.124 264 F CA 1.823 59.818 58.000 -0.008 0.000 1.482 264 F CB -1.964 nan 39.000 nan 0.000 1.108 264 F HN 0.708 nan 8.300 nan 0.000 0.602 265 K N -1.075 119.341 120.400 0.027 0.000 2.117 265 K HA -0.114 4.206 4.320 0.001 0.000 0.215 265 K C 1.517 178.128 176.600 0.018 0.000 1.053 265 K CA 2.838 59.147 56.287 0.035 0.000 0.935 265 K CB -2.344 nan 32.500 nan 0.000 0.719 265 K HN 2.642 nan 8.250 nan 0.000 0.460 266 H N -2.065 117.013 119.070 0.013 0.000 4.271 266 H HA 0.145 4.702 4.556 0.001 0.000 0.260 266 H C 1.128 176.459 175.328 0.005 0.000 0.594 266 H CA 0.525 56.574 56.048 0.003 0.000 0.722 266 H CB -2.073 27.681 29.762 -0.012 0.000 1.129 266 H HN 1.682 nan 8.280 nan 0.000 0.302 267 I N -1.207 119.365 120.570 0.003 0.000 4.909 267 I HA -0.245 3.926 4.170 0.001 0.000 0.038 267 I C 1.216 177.340 176.117 0.010 0.000 0.635 267 I CA 2.768 64.072 61.300 0.005 0.000 0.199 267 I CB -1.848 36.153 38.000 0.001 0.000 0.317 267 I HN 3.094 nan 8.210 nan 0.000 0.150 268 T N -2.241 112.319 114.554 0.009 0.000 1.884 268 T HA -0.070 4.281 4.350 0.001 0.000 0.603 268 T C -1.301 173.407 174.700 0.013 0.000 0.914 268 T CA 0.115 62.221 62.100 0.011 0.000 3.205 268 T CB -1.491 67.385 68.868 0.014 0.000 1.886 268 T HN 0.801 nan 8.240 nan 0.000 0.439 269 P HA 0.109 nan 4.420 nan 0.000 0.207 269 P C 1.596 178.904 177.300 0.015 0.000 1.212 269 P CA 0.165 63.273 63.100 0.014 0.000 0.914 269 P CB 0.166 31.873 31.700 0.012 0.000 0.750 270 L N 0.459 121.690 121.223 0.013 0.000 2.347 270 L HA -0.172 4.169 4.340 0.001 0.000 0.249 270 L C 2.216 179.094 176.870 0.014 0.000 1.260 270 L CA 1.625 56.472 54.840 0.013 0.000 0.815 270 L CB -1.322 40.744 42.059 0.011 0.000 1.096 270 L HN 0.444 nan 8.230 nan 0.000 0.604 271 Q N -1.998 117.810 119.800 0.014 0.000 1.970 271 Q HA -0.329 4.012 4.340 0.001 0.000 0.156 271 Q C 0.813 176.823 176.000 0.017 0.000 0.698 271 Q CA 2.161 57.973 55.803 0.014 0.000 1.542 271 Q CB -1.116 27.631 28.738 0.013 0.000 1.731 271 Q HN 0.786 nan 8.270 nan 0.000 0.789 272 E N 1.656 121.867 120.200 0.018 0.000 3.033 272 E HA -0.055 4.296 4.350 0.001 0.000 0.420 272 E C 0.983 177.596 176.600 0.023 0.000 0.478 272 E CA 0.838 57.251 56.400 0.021 0.000 2.555 272 E CB -0.104 29.609 29.700 0.022 0.000 1.927 272 E HN 0.584 nan 8.360 nan 0.000 0.499 273 Q N -0.903 118.912 119.800 0.025 0.000 2.148 273 Q HA 0.055 4.395 4.340 0.001 0.000 0.160 273 Q C -0.007 176.012 176.000 0.031 0.000 0.536 273 Q CA 0.512 56.331 55.803 0.026 0.000 1.014 273 Q CB -0.960 27.794 28.738 0.026 0.000 1.383 273 Q HN 0.265 nan 8.270 nan 0.000 0.317 274 S N 0.829 116.547 115.700 0.030 0.000 2.933 274 S HA -0.442 4.029 4.470 0.001 0.000 0.467 274 S C 1.478 176.103 174.600 0.042 0.000 1.198 274 S CA 2.708 60.929 58.200 0.036 0.000 2.572 274 S CB -1.078 62.145 63.200 0.038 0.000 1.953 274 S HN 0.684 nan 8.310 nan 0.000 0.493 275 K N 1.350 121.776 120.400 0.045 0.000 2.097 275 K HA -0.211 4.110 4.320 0.001 0.000 0.214 275 K C 0.472 177.098 176.600 0.043 0.000 1.052 275 K CA 1.907 58.223 56.287 0.049 0.000 0.932 275 K CB -0.223 32.305 32.500 0.046 0.000 0.716 275 K HN 0.428 nan 8.250 nan 0.000 0.455 276 E N 1.305 121.530 120.200 0.041 0.000 2.778 276 E HA -0.047 4.304 4.350 0.001 0.000 0.318 276 E C 0.273 176.874 176.600 0.002 0.000 1.309 276 E CA 0.136 56.556 56.400 0.033 0.000 1.419 276 E CB 0.473 30.200 29.700 0.044 0.000 1.150 276 E HN 0.118 nan 8.360 nan 0.000 0.492 277 V N 0.296 120.204 119.914 -0.010 0.000 3.612 277 V HA 0.016 4.137 4.120 0.001 0.000 0.268 277 V C 1.890 177.939 176.094 -0.076 0.000 1.365 277 V CA 1.003 63.297 62.300 -0.010 0.000 1.044 277 V CB 0.558 32.410 31.823 0.049 0.000 0.820 277 V HN 0.471 nan 8.190 nan 0.000 0.444 278 A N 0.378 123.114 122.820 -0.140 0.000 1.978 278 A HA -0.199 4.122 4.320 0.001 0.000 0.220 278 A C 2.028 179.289 177.584 -0.538 0.000 1.170 278 A CA 1.921 53.770 52.037 -0.313 0.000 0.636 278 A CB -0.446 18.370 19.000 -0.306 0.000 0.810 278 A HN 0.501 nan 8.150 nan 0.000 0.448 279 I N -1.372 118.920 120.570 -0.462 0.000 2.286 279 I HA -0.234 3.937 4.170 0.001 0.000 0.248 279 I C 2.776 178.775 176.117 -0.198 0.000 1.115 279 I CA 1.218 62.303 61.300 -0.359 0.000 1.392 279 I CB -0.250 37.661 38.000 -0.148 0.000 1.065 279 I HN 0.311 nan 8.210 nan 0.000 0.418 280 R N 0.330 120.748 120.500 -0.137 0.000 2.153 280 R HA -0.063 4.278 4.340 0.001 0.000 0.218 280 R C 2.192 178.427 176.300 -0.108 0.000 1.072 280 R CA 0.875 56.914 56.100 -0.102 0.000 0.990 280 R CB 0.141 30.419 30.300 -0.036 0.000 0.889 280 R HN 0.269 nan 8.270 nan 0.000 0.452 281 I N 0.106 120.629 120.570 -0.078 0.000 2.233 281 I HA -0.255 3.916 4.170 0.001 0.000 0.243 281 I C 2.147 178.260 176.117 -0.008 0.000 1.093 281 I CA 1.037 62.334 61.300 -0.005 0.000 1.380 281 I CB -1.072 36.954 38.000 0.044 0.000 1.067 281 I HN 0.070 nan 8.210 nan 0.000 0.413 282 F N 2.346 122.121 119.950 -0.292 0.000 2.126 282 F HA -0.249 4.279 4.527 0.001 0.000 0.299 282 F C 2.614 178.232 175.800 -0.302 0.000 1.096 282 F CA 1.752 59.549 58.000 -0.338 0.000 1.255 282 F CB -0.574 38.071 39.000 -0.593 0.000 0.997 282 F HN 0.187 nan 8.300 nan 0.000 0.479 283 Q N -0.375 119.103 119.800 -0.537 0.000 2.119 283 Q HA -0.092 4.248 4.340 0.001 0.000 0.201 283 Q C 2.548 177.899 176.000 -1.082 0.000 0.972 283 Q CA 1.199 56.427 55.803 -0.958 0.000 0.847 283 Q CB -0.818 27.419 28.738 -0.836 0.000 0.903 283 Q HN 0.570 nan 8.270 nan 0.000 0.433 284 G N 0.796 109.283 108.800 -0.522 0.000 2.446 284 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 284 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 284 G C 1.517 176.316 174.900 -0.168 0.000 1.168 284 G CA 1.109 46.058 45.100 -0.253 0.000 0.771 284 G HN 0.387 nan 8.290 nan 0.000 0.551 285 C N 0.125 119.357 119.300 -0.113 0.000 2.413 285 C HA -0.074 4.387 4.460 0.001 0.000 0.276 285 C C 2.954 177.896 174.990 -0.079 0.000 1.248 285 C CA 1.104 60.120 59.018 -0.003 0.000 1.742 285 C CB -1.088 26.777 27.740 0.208 0.000 2.017 285 C HN 0.536 nan 8.230 nan 0.000 0.481 286 Q N -0.275 119.362 119.800 -0.271 0.000 2.061 286 Q HA -0.163 4.178 4.340 0.001 0.000 0.204 286 Q C 2.081 178.096 176.000 0.025 0.000 0.984 286 Q CA 1.553 57.239 55.803 -0.195 0.000 0.846 286 Q CB -0.294 28.218 28.738 -0.376 0.000 0.902 286 Q HN 0.638 nan 8.270 nan 0.000 0.421 287 F N 0.543 120.425 119.950 -0.114 0.000 2.234 287 F HA -0.113 4.415 4.527 0.001 0.000 0.299 287 F C 2.411 178.145 175.800 -0.109 0.000 1.087 287 F CA 1.031 58.965 58.000 -0.109 0.000 1.340 287 F CB -0.768 38.201 39.000 -0.053 0.000 1.031 287 F HN 0.027 nan 8.300 nan 0.000 0.500 288 R N 0.470 121.027 120.500 0.095 0.000 2.115 288 R HA -0.083 4.258 4.340 0.001 0.000 0.230 288 R C 2.162 178.441 176.300 -0.034 0.000 1.111 288 R CA 1.658 57.772 56.100 0.024 0.000 0.976 288 R CB -0.814 29.493 30.300 0.011 0.000 0.870 288 R HN 0.051 nan 8.270 nan 0.000 0.445 289 S N -0.633 115.035 115.700 -0.053 0.000 2.368 289 S HA -0.059 4.412 4.470 0.001 0.000 0.224 289 S C 1.846 176.351 174.600 -0.158 0.000 1.029 289 S CA 1.190 59.317 58.200 -0.121 0.000 0.988 289 S CB -0.227 62.914 63.200 -0.097 0.000 0.838 289 S HN 0.156 nan 8.310 nan 0.000 0.462 290 V N 1.834 121.652 119.914 -0.160 0.000 2.324 290 V HA -0.235 3.886 4.120 0.001 0.000 0.250 290 V C 2.463 178.454 176.094 -0.171 0.000 1.060 290 V CA 2.131 64.285 62.300 -0.244 0.000 1.042 290 V CB -0.545 31.034 31.823 -0.408 0.000 0.650 290 V HN 0.555 nan 8.190 nan 0.000 0.450 291 E N -0.101 120.029 120.200 -0.116 0.000 2.072 291 E HA -0.200 4.151 4.350 0.001 0.000 0.191 291 E C 2.269 178.820 176.600 -0.082 0.000 0.985 291 E CA 1.221 57.569 56.400 -0.087 0.000 0.801 291 E CB -0.231 29.438 29.700 -0.052 0.000 0.750 291 E HN 0.564 nan 8.360 nan 0.000 0.452 292 A N 0.702 123.468 122.820 -0.089 0.000 1.883 292 A HA -0.180 4.141 4.320 0.001 0.000 0.217 292 A C 2.425 179.957 177.584 -0.088 0.000 1.186 292 A CA 1.686 53.677 52.037 -0.078 0.000 0.624 292 A CB -0.886 18.033 19.000 -0.135 0.000 0.822 292 A HN 0.235 nan 8.150 nan 0.000 0.444 293 V N -0.084 119.742 119.914 -0.147 0.000 2.282 293 V HA -0.391 3.730 4.120 0.001 0.000 0.249 293 V C 2.679 178.712 176.094 -0.102 0.000 1.057 293 V CA 2.489 64.697 62.300 -0.152 0.000 1.032 293 V CB -1.072 30.638 31.823 -0.189 0.000 0.645 293 V HN 0.676 nan 8.190 nan 0.000 0.447 294 Q N -0.249 119.492 119.800 -0.099 0.000 2.030 294 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 294 Q C 2.306 178.250 176.000 -0.094 0.000 0.986 294 Q CA 2.164 57.915 55.803 -0.087 0.000 0.843 294 Q CB -0.263 28.424 28.738 -0.086 0.000 0.904 294 Q HN 0.735 nan 8.270 nan 0.000 0.420 295 E N 0.397 120.538 120.200 -0.098 0.000 2.110 295 E HA -0.164 4.187 4.350 0.001 0.000 0.193 295 E C 2.007 178.503 176.600 -0.174 0.000 0.988 295 E CA 0.921 57.215 56.400 -0.177 0.000 0.804 295 E CB -0.141 29.473 29.700 -0.144 0.000 0.745 295 E HN 0.384 nan 8.360 nan 0.000 0.458 296 I N 1.242 121.820 120.570 0.014 0.000 2.252 296 I HA -0.217 3.954 4.170 0.001 0.000 0.245 296 I C 2.332 178.454 176.117 0.008 0.000 1.102 296 I CA 1.111 62.471 61.300 0.101 0.000 1.385 296 I CB -0.331 37.699 38.000 0.050 0.000 1.064 296 I HN 0.084 nan 8.210 nan 0.000 0.414 297 T N -0.173 114.353 114.554 -0.046 0.000 2.788 297 T HA -0.189 4.162 4.350 0.001 0.000 0.268 297 T C 1.779 176.440 174.700 -0.067 0.000 1.044 297 T CA 1.303 63.371 62.100 -0.053 0.000 1.139 297 T CB -0.181 68.668 68.868 -0.033 0.000 0.867 297 T HN 0.211 nan 8.240 nan 0.000 0.454 298 E N 0.120 120.268 120.200 -0.087 0.000 2.106 298 E HA -0.049 4.302 4.350 0.001 0.000 0.192 298 E C 1.667 178.192 176.600 -0.126 0.000 0.984 298 E CA 0.766 57.102 56.400 -0.108 0.000 0.806 298 E CB -0.323 29.289 29.700 -0.147 0.000 0.750 298 E HN 0.677 nan 8.360 nan 0.000 0.458 299 Y N 0.026 120.167 120.300 -0.266 0.000 2.220 299 Y HA -0.048 4.503 4.550 0.001 0.000 0.291 299 Y C 2.015 177.800 175.900 -0.191 0.000 1.129 299 Y CA 1.378 59.335 58.100 -0.237 0.000 1.161 299 Y CB -0.325 37.998 38.460 -0.228 0.000 0.997 299 Y HN 0.046 nan 8.280 nan 0.000 0.522 300 A N 0.396 123.112 122.820 -0.173 0.000 2.024 300 A HA -0.195 4.126 4.320 0.001 0.000 0.220 300 A C 2.160 179.374 177.584 -0.617 0.000 1.164 300 A CA 1.784 53.492 52.037 -0.549 0.000 0.643 300 A CB -0.553 17.991 19.000 -0.761 0.000 0.806 300 A HN 0.513 nan 8.150 nan 0.000 0.451 301 K N 0.179 120.429 120.400 -0.250 0.000 2.288 301 K HA -0.070 4.250 4.320 0.001 0.000 0.201 301 K C 2.064 178.651 176.600 -0.022 0.000 1.048 301 K CA 1.241 57.533 56.287 0.008 0.000 0.956 301 K CB -0.048 32.474 32.500 0.038 0.000 0.746 301 K HN 0.688 nan 8.250 nan 0.000 0.461 302 S N 0.563 116.161 115.700 -0.169 0.000 2.496 302 S HA 0.059 4.530 4.470 0.001 0.000 0.224 302 S C 0.891 175.459 174.600 -0.053 0.000 0.996 302 S CA -0.085 58.043 58.200 -0.121 0.000 0.927 302 S CB -0.362 62.682 63.200 -0.260 0.000 0.774 302 S HN 0.110 nan 8.310 nan 0.000 0.524 303 I N 3.639 124.119 120.570 -0.149 0.000 2.671 303 I HA 0.142 4.313 4.170 0.001 0.000 0.285 303 I C -2.461 173.712 176.117 0.093 0.000 1.148 303 I CA -1.865 59.411 61.300 -0.039 0.000 1.386 303 I CB -0.211 37.740 38.000 -0.081 0.000 1.406 303 I HN -0.061 nan 8.210 nan 0.000 0.540 304 P HA -0.081 nan 4.420 nan 0.000 0.255 304 P C 0.939 178.294 177.300 0.091 0.000 1.161 304 P CA 1.077 64.222 63.100 0.076 0.000 0.768 304 P CB 0.405 32.131 31.700 0.043 0.000 0.746 305 G N 2.959 111.809 108.800 0.084 0.000 2.279 305 G HA2 -0.376 3.585 3.960 0.001 0.000 0.223 305 G HA3 -0.376 3.585 3.960 0.001 0.000 0.223 305 G C 0.888 175.841 174.900 0.089 0.000 1.015 305 G CA 0.158 45.302 45.100 0.072 0.000 0.621 305 G HN 0.482 nan 8.290 nan 0.000 0.506 306 F N 2.414 122.365 119.950 0.003 0.000 2.095 306 F HA -0.052 4.475 4.527 0.001 0.000 0.298 306 F C 2.755 178.554 175.800 -0.003 0.000 1.104 306 F CA 3.249 61.249 58.000 0.001 0.000 1.232 306 F CB -0.269 38.728 39.000 -0.004 0.000 0.987 306 F HN 0.524 nan 8.300 nan 0.000 0.475 307 V N -0.560 119.373 119.914 0.032 0.000 3.141 307 V HA -0.156 3.964 4.120 0.001 0.000 0.265 307 V C 1.449 177.481 176.094 -0.104 0.000 1.126 307 V CA 1.782 64.045 62.300 -0.062 0.000 1.141 307 V CB -1.764 30.087 31.823 0.047 0.000 0.743 307 V HN 0.624 nan 8.190 nan 0.000 0.492 308 N N -0.327 118.324 118.700 -0.081 0.000 2.336 308 N HA 0.182 4.923 4.740 0.001 0.000 0.189 308 N C 0.520 175.972 175.510 -0.096 0.000 1.113 308 N CA -0.238 52.771 53.050 -0.068 0.000 0.858 308 N CB -0.111 38.357 38.487 -0.031 0.000 0.970 308 N HN 0.546 nan 8.380 nan 0.000 0.471 309 L N 0.415 121.539 121.223 -0.164 0.000 2.475 309 L HA 0.124 4.465 4.340 0.001 0.000 0.253 309 L C 0.682 177.453 176.870 -0.165 0.000 1.198 309 L CA -0.754 53.986 54.840 -0.167 0.000 0.814 309 L CB 0.282 42.195 42.059 -0.244 0.000 1.134 309 L HN 0.283 nan 8.230 nan 0.000 0.478 310 D N 0.710 121.037 120.400 -0.121 0.000 2.449 310 D HA -0.069 4.572 4.640 0.001 0.000 0.236 310 D C 0.897 177.121 176.300 -0.127 0.000 1.149 310 D CA 0.288 54.230 54.000 -0.097 0.000 0.878 310 D CB 1.071 41.832 40.800 -0.064 0.000 1.198 310 D HN 0.439 nan 8.370 nan 0.000 0.446 311 L N 3.822 124.985 121.223 -0.099 0.000 2.131 311 L HA -0.216 4.125 4.340 0.001 0.000 0.210 311 L C 1.680 178.506 176.870 -0.073 0.000 1.092 311 L CA 0.828 55.610 54.840 -0.097 0.000 0.759 311 L CB -0.187 41.835 42.059 -0.061 0.000 0.903 311 L HN 0.408 nan 8.230 nan 0.000 0.435 312 N N 0.283 118.952 118.700 -0.052 0.000 2.084 312 N HA -0.201 4.540 4.740 0.001 0.000 0.190 312 N C 1.370 176.867 175.510 -0.021 0.000 1.030 312 N CA 1.641 54.675 53.050 -0.027 0.000 0.849 312 N CB -0.279 38.198 38.487 -0.018 0.000 1.012 312 N HN 0.285 nan 8.380 nan 0.000 0.423 313 D N 0.295 120.670 120.400 -0.042 0.000 2.224 313 D HA -0.065 4.576 4.640 0.001 0.000 0.205 313 D C 1.703 177.978 176.300 -0.042 0.000 0.965 313 D CA 0.491 54.475 54.000 -0.027 0.000 0.852 313 D CB -0.162 40.615 40.800 -0.038 0.000 0.947 313 D HN 0.387 nan 8.370 nan 0.000 0.494 314 Q N 0.072 119.785 119.800 -0.144 0.000 2.170 314 Q HA -0.078 4.263 4.340 0.001 0.000 0.203 314 Q C 2.063 178.102 176.000 0.065 0.000 0.976 314 Q CA 0.714 56.378 55.803 -0.233 0.000 0.858 314 Q CB 0.282 28.778 28.738 -0.403 0.000 0.907 314 Q HN 0.140 nan 8.270 nan 0.000 0.433 315 V N -0.440 119.493 119.914 0.032 0.000 2.535 315 V HA -0.145 3.975 4.120 0.001 0.000 0.246 315 V C 2.009 178.143 176.094 0.067 0.000 1.045 315 V CA 1.633 63.964 62.300 0.053 0.000 1.058 315 V CB -0.075 31.758 31.823 0.017 0.000 0.689 315 V HN 0.368 nan 8.190 nan 0.000 0.461 316 T N 0.503 115.105 114.554 0.079 0.000 2.777 316 T HA -0.086 4.265 4.350 0.001 0.000 0.266 316 T C 1.869 176.686 174.700 0.195 0.000 1.040 316 T CA 1.337 63.520 62.100 0.139 0.000 1.141 316 T CB -0.211 68.732 68.868 0.125 0.000 0.868 316 T HN 0.261 nan 8.240 nan 0.000 0.444 317 L N 0.294 121.620 121.223 0.171 0.000 2.131 317 L HA -0.060 4.281 4.340 0.001 0.000 0.210 317 L C 2.312 179.287 176.870 0.175 0.000 1.092 317 L CA 0.636 55.597 54.840 0.201 0.000 0.759 317 L CB -0.433 41.794 42.059 0.280 0.000 0.903 317 L HN 0.237 nan 8.230 nan 0.000 0.435 318 L N 0.030 121.346 121.223 0.155 0.000 2.095 318 L HA -0.149 4.191 4.340 0.001 0.000 0.204 318 L C 2.525 179.379 176.870 -0.028 0.000 1.080 318 L CA 1.568 56.446 54.840 0.064 0.000 0.759 318 L CB -0.886 41.217 42.059 0.074 0.000 0.914 318 L HN 0.181 nan 8.230 nan 0.000 0.439 319 K N -1.203 119.171 120.400 -0.044 0.000 2.044 319 K HA -0.249 4.072 4.320 0.001 0.000 0.210 319 K C 2.074 178.493 176.600 -0.301 0.000 1.049 319 K CA 2.008 58.174 56.287 -0.201 0.000 0.927 319 K CB -0.266 32.086 32.500 -0.246 0.000 0.713 319 K HN 0.248 nan 8.250 nan 0.000 0.443 320 Y N -0.775 119.457 120.300 -0.113 0.000 2.517 320 Y HA 0.118 4.669 4.550 0.002 0.000 0.281 320 Y C 2.219 178.094 175.900 -0.042 0.000 1.125 320 Y CA 0.849 58.861 58.100 -0.147 0.000 1.283 320 Y CB 0.292 38.668 38.460 -0.139 0.000 1.042 320 Y HN 0.233 nan 8.280 nan 0.000 0.547 321 G N -1.358 107.494 108.800 0.087 0.000 2.595 321 G HA2 -0.079 3.882 3.960 0.001 0.000 0.213 321 G HA3 -0.079 3.882 3.960 0.001 0.000 0.213 321 G C 1.712 176.583 174.900 -0.048 0.000 1.141 321 G CA 0.470 45.593 45.100 0.039 0.000 0.806 321 G HN 0.183 nan 8.290 nan 0.000 0.530 322 V N 0.898 120.738 119.914 -0.124 0.000 2.252 322 V HA -0.295 3.826 4.120 0.001 0.000 0.249 322 V C 2.496 178.391 176.094 -0.331 0.000 1.056 322 V CA 2.519 64.668 62.300 -0.252 0.000 1.022 322 V CB -0.621 30.983 31.823 -0.364 0.000 0.641 322 V HN 0.535 nan 8.190 nan 0.000 0.445 323 H N -0.651 118.301 119.070 -0.198 0.000 2.423 323 H HA -0.091 4.466 4.556 0.001 0.000 0.297 323 H C 2.346 177.550 175.328 -0.208 0.000 1.075 323 H CA 1.487 57.367 56.048 -0.279 0.000 1.342 323 H CB 0.101 29.780 29.762 -0.138 0.000 1.395 323 H HN 0.532 nan 8.280 nan 0.000 0.530 324 E N 0.276 120.510 120.200 0.057 0.000 2.110 324 E HA -0.143 4.208 4.350 0.001 0.000 0.193 324 E C 1.862 178.419 176.600 -0.071 0.000 0.988 324 E CA 1.032 57.456 56.400 0.039 0.000 0.804 324 E CB 0.051 29.778 29.700 0.045 0.000 0.745 324 E HN 0.515 nan 8.360 nan 0.000 0.458 325 I N 0.693 121.186 120.570 -0.129 0.000 2.353 325 I HA -0.209 3.962 4.170 0.001 0.000 0.248 325 I C 2.231 178.215 176.117 -0.221 0.000 1.119 325 I CA 0.726 61.924 61.300 -0.170 0.000 1.417 325 I CB -0.046 37.850 38.000 -0.173 0.000 1.078 325 I HN 0.073 nan 8.210 nan 0.000 0.421 326 I N -0.250 120.141 120.570 -0.300 0.000 2.226 326 I HA -0.319 3.852 4.170 0.001 0.000 0.245 326 I C 2.304 178.233 176.117 -0.314 0.000 1.100 326 I CA 1.626 62.707 61.300 -0.365 0.000 1.374 326 I CB -0.352 37.338 38.000 -0.518 0.000 1.057 326 I HN 0.158 nan 8.210 nan 0.000 0.413 327 Y N 0.574 120.796 120.300 -0.130 0.000 2.263 327 Y HA -0.166 4.385 4.550 0.001 0.000 0.292 327 Y C 2.841 178.672 175.900 -0.115 0.000 1.130 327 Y CA 1.109 59.114 58.100 -0.157 0.000 1.179 327 Y CB -1.384 36.917 38.460 -0.266 0.000 0.998 327 Y HN 0.101 nan 8.280 nan 0.000 0.532 328 T N 0.061 114.602 114.554 -0.023 0.000 2.708 328 T HA -0.206 4.145 4.350 0.001 0.000 0.266 328 T C 1.977 176.627 174.700 -0.083 0.000 1.037 328 T CA 1.725 63.764 62.100 -0.102 0.000 1.146 328 T CB -0.342 68.491 68.868 -0.059 0.000 0.865 328 T HN 0.272 nan 8.240 nan 0.000 0.435 329 M N 0.484 120.028 119.600 -0.094 0.000 2.319 329 M HA 0.097 4.578 4.480 0.001 0.000 0.265 329 M C 2.251 178.517 176.300 -0.056 0.000 1.068 329 M CA 0.873 56.111 55.300 -0.102 0.000 1.118 329 M CB -0.372 32.079 32.600 -0.248 0.000 1.395 329 M HN 0.175 nan 8.290 nan 0.000 0.435 330 L N 0.299 121.498 121.223 -0.040 0.000 2.201 330 L HA -0.137 4.204 4.340 0.001 0.000 0.212 330 L C 2.515 179.386 176.870 0.002 0.000 1.105 330 L CA 1.167 55.994 54.840 -0.022 0.000 0.775 330 L CB -0.386 41.677 42.059 0.007 0.000 0.913 330 L HN 0.273 nan 8.230 nan 0.000 0.440 331 A N -1.137 121.708 122.820 0.042 0.000 2.019 331 A HA -0.164 4.157 4.320 0.001 0.000 0.219 331 A C 2.345 179.979 177.584 0.084 0.000 1.164 331 A CA 1.703 53.777 52.037 0.061 0.000 0.644 331 A CB -0.398 18.635 19.000 0.055 0.000 0.805 331 A HN 0.484 nan 8.150 nan 0.000 0.449 332 S N -0.209 115.539 115.700 0.081 0.000 2.402 332 S HA 0.001 4.472 4.470 0.001 0.000 0.229 332 S C 1.320 175.972 174.600 0.086 0.000 1.021 332 S CA 1.062 59.320 58.200 0.095 0.000 0.974 332 S CB -0.254 63.000 63.200 0.090 0.000 0.800 332 S HN 0.562 nan 8.310 nan 0.000 0.484 333 L N 0.329 121.590 121.223 0.063 0.000 2.653 333 L HA 0.344 4.685 4.340 0.001 0.000 0.231 333 L C 0.156 177.082 176.870 0.093 0.000 1.153 333 L CA 0.099 54.984 54.840 0.075 0.000 0.933 333 L CB -0.484 41.602 42.059 0.045 0.000 1.175 333 L HN 0.255 nan 8.230 nan 0.000 0.473 334 M N 0.396 120.056 119.600 0.100 0.000 2.761 334 M HA 0.407 4.888 4.480 0.001 0.000 0.305 334 M C -0.829 175.597 176.300 0.209 0.000 1.235 334 M CA -0.609 54.784 55.300 0.155 0.000 0.850 334 M CB 2.375 35.023 32.600 0.080 0.000 1.744 334 M HN 0.064 nan 8.290 nan 0.000 0.480 335 N N -1.022 117.850 118.700 0.286 0.000 2.934 335 N HA 0.344 5.085 4.740 0.001 0.000 0.253 335 N C -0.456 175.197 175.510 0.238 0.000 1.466 335 N CA -0.971 52.218 53.050 0.231 0.000 0.858 335 N CB 0.621 39.240 38.487 0.221 0.000 1.459 335 N HN 0.427 nan 8.380 nan 0.000 0.532 336 K N -0.548 119.940 120.400 0.148 0.000 2.218 336 K HA -0.148 4.173 4.320 0.001 0.000 0.205 336 K C -0.286 176.319 176.600 0.009 0.000 1.046 336 K CA 1.535 57.872 56.287 0.083 0.000 0.933 336 K CB -0.342 32.186 32.500 0.047 0.000 0.728 336 K HN 0.627 nan 8.250 nan 0.000 0.454 337 D N 0.304 120.756 120.400 0.087 0.000 2.389 337 D HA 0.152 4.793 4.640 0.001 0.000 0.206 337 D C 0.874 177.222 176.300 0.080 0.000 1.055 337 D CA 0.620 54.662 54.000 0.070 0.000 0.856 337 D CB 1.004 41.891 40.800 0.146 0.000 0.957 337 D HN 0.356 nan 8.370 nan 0.000 0.509 338 G N -0.194 108.673 108.800 0.112 0.000 2.342 338 G HA2 0.363 4.324 3.960 0.001 0.000 0.297 338 G HA3 0.363 4.324 3.960 0.001 0.000 0.297 338 G C -2.101 172.720 174.900 -0.131 0.000 1.313 338 G CA -0.380 44.581 45.100 -0.232 0.000 0.830 338 G HN 0.021 nan 8.290 nan 0.000 0.506 339 V N 0.076 119.745 119.914 -0.408 0.000 2.789 339 V HA 0.740 4.861 4.120 0.001 0.000 0.311 339 V C -0.380 175.566 176.094 -0.247 0.000 1.073 339 V CA -0.924 61.273 62.300 -0.172 0.000 0.921 339 V CB 1.593 33.382 31.823 -0.057 0.000 1.009 339 V HN 0.809 nan 8.190 nan 0.000 0.426 340 L N 6.795 128.014 121.223 -0.005 0.000 2.426 340 L HA 0.507 4.848 4.340 0.001 0.000 0.271 340 L C 0.155 177.058 176.870 0.055 0.000 1.169 340 L CA 0.126 55.026 54.840 0.099 0.000 0.836 340 L CB 0.996 43.151 42.059 0.159 0.000 1.112 340 L HN 0.737 nan 8.230 nan 0.000 0.465 341 I N -1.874 118.745 120.570 0.082 0.000 3.264 341 I HA 0.479 4.650 4.170 0.001 0.000 0.315 341 I C 0.031 176.195 176.117 0.079 0.000 1.154 341 I CA -0.926 60.415 61.300 0.068 0.000 0.962 341 I CB 2.140 40.181 38.000 0.068 0.000 1.265 341 I HN 0.515 nan 8.210 nan 0.000 0.463 342 S N 1.793 117.531 115.700 0.063 0.000 3.608 342 S HA -0.172 4.298 4.470 0.001 0.000 0.382 342 S C 0.343 174.977 174.600 0.057 0.000 0.945 342 S CA 1.390 59.625 58.200 0.057 0.000 1.256 342 S CB -1.598 61.637 63.200 0.058 0.000 0.913 342 S HN 0.955 nan 8.310 nan 0.000 0.518 343 E N -1.342 118.889 120.200 0.050 0.000 2.403 343 E HA -0.260 4.090 4.350 0.001 0.000 0.241 343 E C 1.074 177.713 176.600 0.064 0.000 1.201 343 E CA 0.994 57.423 56.400 0.049 0.000 0.721 343 E CB -1.802 27.921 29.700 0.038 0.000 1.245 343 E HN 1.505 nan 8.360 nan 0.000 0.392 344 G N -0.834 108.015 108.800 0.082 0.000 2.199 344 G HA2 -0.403 3.558 3.960 0.001 0.000 0.254 344 G HA3 -0.403 3.558 3.960 0.001 0.000 0.254 344 G C 0.871 175.841 174.900 0.117 0.000 0.982 344 G CA 0.423 45.585 45.100 0.105 0.000 0.632 344 G HN 0.253 nan 8.290 nan 0.000 0.529 345 Q N 0.354 120.215 119.800 0.101 0.000 2.135 345 Q HA 0.076 4.417 4.340 0.001 0.000 0.204 345 Q C 1.617 177.712 176.000 0.157 0.000 0.981 345 Q CA 1.832 57.699 55.803 0.106 0.000 0.856 345 Q CB -0.310 28.472 28.738 0.073 0.000 0.902 345 Q HN 0.897 nan 8.270 nan 0.000 0.425 346 G N -1.108 107.795 108.800 0.171 0.000 2.630 346 G HA2 0.501 4.462 3.960 0.001 0.000 0.296 346 G HA3 0.501 4.462 3.960 0.001 0.000 0.296 346 G C -1.798 173.271 174.900 0.282 0.000 1.285 346 G CA -0.575 44.668 45.100 0.239 0.000 0.958 346 G HN 0.094 nan 8.290 nan 0.000 0.479 347 F N 1.145 121.177 119.950 0.137 0.000 2.553 347 F HA 0.621 5.148 4.527 0.001 0.000 0.335 347 F C -0.210 175.670 175.800 0.133 0.000 1.148 347 F CA -1.028 57.045 58.000 0.122 0.000 0.963 347 F CB 1.907 40.962 39.000 0.092 0.000 1.217 347 F HN 0.388 nan 8.300 nan 0.000 0.441 348 M N 6.579 126.072 119.600 -0.178 0.000 2.157 348 M HA 0.320 4.800 4.480 0.001 0.000 0.354 348 M C -0.079 176.114 176.300 -0.179 0.000 1.170 348 M CA -0.368 54.917 55.300 -0.024 0.000 1.060 348 M CB 1.059 33.726 32.600 0.112 0.000 1.615 348 M HN 0.758 nan 8.290 nan 0.000 0.460 349 T N 1.234 115.828 114.554 0.068 0.000 2.899 349 T HA 0.252 4.603 4.350 0.001 0.000 0.295 349 T C 0.927 175.646 174.700 0.031 0.000 1.033 349 T CA -0.584 61.558 62.100 0.069 0.000 1.084 349 T CB 1.192 70.201 68.868 0.235 0.000 0.979 349 T HN 0.921 nan 8.240 nan 0.000 0.532 350 R N 0.531 120.913 120.500 -0.197 0.000 2.105 350 R HA -0.114 4.227 4.340 0.001 0.000 0.239 350 R C 2.026 178.235 176.300 -0.152 0.000 1.135 350 R CA 1.393 57.220 56.100 -0.456 0.000 0.967 350 R CB -0.150 29.618 30.300 -0.886 0.000 0.861 350 R HN 0.714 nan 8.270 nan 0.000 0.442 351 E N -0.075 120.105 120.200 -0.033 0.000 2.106 351 E HA -0.189 4.162 4.350 0.001 0.000 0.192 351 E C 1.606 178.285 176.600 0.132 0.000 0.984 351 E CA 0.860 57.285 56.400 0.042 0.000 0.806 351 E CB -0.350 29.391 29.700 0.068 0.000 0.750 351 E HN 0.304 nan 8.360 nan 0.000 0.458 352 F N 1.559 121.537 119.950 0.046 0.000 2.051 352 F HA -0.137 4.391 4.527 0.001 0.000 0.296 352 F C 2.165 178.010 175.800 0.075 0.000 1.122 352 F CA 1.141 59.185 58.000 0.074 0.000 1.201 352 F CB -0.634 38.417 39.000 0.085 0.000 0.978 352 F HN -0.089 nan 8.300 nan 0.000 0.472 353 L N 0.293 121.460 121.223 -0.094 0.000 2.081 353 L HA -0.284 4.057 4.340 0.001 0.000 0.212 353 L C 2.541 179.360 176.870 -0.084 0.000 1.080 353 L CA 1.937 56.693 54.840 -0.141 0.000 0.754 353 L CB -0.739 41.358 42.059 0.063 0.000 0.893 353 L HN 0.147 nan 8.230 nan 0.000 0.433 354 K N -0.100 120.278 120.400 -0.036 0.000 2.211 354 K HA -0.115 4.206 4.320 0.001 0.000 0.203 354 K C 1.822 178.414 176.600 -0.012 0.000 1.050 354 K CA 1.276 57.559 56.287 -0.006 0.000 0.945 354 K CB 0.064 32.559 32.500 -0.009 0.000 0.732 354 K HN 0.341 nan 8.250 nan 0.000 0.451 355 S N 0.103 115.776 115.700 -0.045 0.000 2.660 355 S HA 0.192 4.663 4.470 0.001 0.000 0.227 355 S C 0.368 174.934 174.600 -0.057 0.000 0.948 355 S CA -0.618 57.568 58.200 -0.023 0.000 0.948 355 S CB -0.314 62.905 63.200 0.032 0.000 0.779 355 S HN 0.079 nan 8.310 nan 0.000 0.487 356 L N 1.313 122.487 121.223 -0.082 0.000 2.439 356 L HA 0.589 4.930 4.340 0.001 0.000 0.261 356 L C 1.290 178.186 176.870 0.043 0.000 1.153 356 L CA -0.638 54.172 54.840 -0.050 0.000 0.808 356 L CB 0.436 42.471 42.059 -0.040 0.000 1.126 356 L HN 0.430 nan 8.230 nan 0.000 0.460 357 R N 1.812 122.360 120.500 0.081 0.000 2.580 357 R HA 0.595 4.936 4.340 0.001 0.000 0.267 357 R C 0.410 176.768 176.300 0.097 0.000 1.125 357 R CA -0.018 56.131 56.100 0.082 0.000 1.188 357 R CB -0.468 29.877 30.300 0.075 0.000 1.155 357 R HN 0.712 nan 8.270 nan 0.000 0.586 358 K N 0.271 120.653 120.400 -0.031 0.000 5.269 358 K HA -0.056 4.264 4.320 0.001 0.000 0.389 358 K C -1.010 175.322 176.600 -0.446 0.000 0.851 358 K CA 0.795 56.953 56.287 -0.216 0.000 1.052 358 K CB -2.367 29.981 32.500 -0.254 0.000 1.961 358 K HN 0.986 nan 8.250 nan 0.000 0.344 359 P HA -0.223 nan 4.420 nan 0.000 0.017 359 P C 0.179 177.277 177.300 -0.338 0.000 0.856 359 P CA 1.892 64.809 63.100 -0.304 0.000 1.034 359 P CB -0.812 30.672 31.700 -0.360 0.000 1.905 360 F N -2.780 117.079 119.950 -0.152 0.000 2.704 360 F HA 0.327 4.854 4.527 0.001 0.000 0.304 360 F C 2.216 178.064 175.800 0.081 0.000 1.094 360 F CA 0.612 58.498 58.000 -0.191 0.000 1.275 360 F CB -0.273 38.590 39.000 -0.229 0.000 1.073 360 F HN -0.038 nan 8.300 nan 0.000 0.586 361 G N -0.314 108.606 108.800 0.202 0.000 3.141 361 G HA2 0.033 3.993 3.960 0.001 0.000 0.218 361 G HA3 0.033 3.993 3.960 0.001 0.000 0.218 361 G C 0.199 175.180 174.900 0.135 0.000 1.170 361 G CA 0.431 45.622 45.100 0.152 0.000 0.769 361 G HN 0.368 nan 8.290 nan 0.000 0.546 362 D N -0.989 119.517 120.400 0.177 0.000 2.562 362 D HA 0.033 4.673 4.640 0.001 0.000 0.246 362 D C 1.256 177.649 176.300 0.154 0.000 1.347 362 D CA -0.692 53.377 54.000 0.116 0.000 0.800 362 D CB -0.778 40.056 40.800 0.055 0.000 1.111 362 D HN 0.268 nan 8.370 nan 0.000 0.508 363 F N -0.131 119.846 119.950 0.044 0.000 2.558 363 F HA 0.299 4.826 4.527 0.001 0.000 0.298 363 F C 1.521 177.397 175.800 0.128 0.000 1.119 363 F CA 0.390 58.438 58.000 0.080 0.000 1.451 363 F CB -0.189 38.870 39.000 0.098 0.000 1.091 363 F HN -0.151 nan 8.300 nan 0.000 0.563 364 M N 0.423 119.641 119.600 -0.638 0.000 2.435 364 M HA 0.032 4.512 4.480 0.001 0.000 0.265 364 M C 1.953 178.217 176.300 -0.060 0.000 1.104 364 M CA 0.772 55.757 55.300 -0.526 0.000 1.140 364 M CB -0.796 31.551 32.600 -0.422 0.000 1.372 364 M HN 0.228 nan 8.290 nan 0.000 0.456 365 E N 1.066 121.298 120.200 0.054 0.000 2.049 365 E HA -0.156 4.194 4.350 0.001 0.000 0.198 365 E C -0.915 175.752 176.600 0.111 0.000 1.007 365 E CA 1.961 58.446 56.400 0.141 0.000 0.809 365 E CB -1.270 28.474 29.700 0.074 0.000 0.749 365 E HN 0.217 nan 8.360 nan 0.000 0.450 366 P HA -0.107 nan 4.420 nan 0.000 0.218 366 P C 0.663 177.964 177.300 0.003 0.000 1.149 366 P CA 1.617 64.726 63.100 0.015 0.000 0.817 366 P CB 0.099 31.782 31.700 -0.029 0.000 0.785 367 K N -1.525 118.820 120.400 -0.093 0.000 2.097 367 K HA -0.044 4.276 4.320 0.001 0.000 0.205 367 K C 1.699 178.277 176.600 -0.037 0.000 1.050 367 K CA 1.300 57.500 56.287 -0.145 0.000 0.938 367 K CB -1.054 31.259 32.500 -0.313 0.000 0.718 367 K HN 0.099 nan 8.250 nan 0.000 0.442 368 F N 1.299 121.255 119.950 0.010 0.000 2.206 368 F HA -0.062 4.466 4.527 0.001 0.000 0.298 368 F C 1.943 177.766 175.800 0.038 0.000 1.090 368 F CA 1.135 59.147 58.000 0.020 0.000 1.323 368 F CB -0.186 38.808 39.000 -0.010 0.000 1.028 368 F HN 0.086 nan 8.300 nan 0.000 0.492 369 E N -0.612 119.724 120.200 0.227 0.000 2.072 369 E HA -0.233 4.118 4.350 0.001 0.000 0.191 369 E C 2.004 178.691 176.600 0.145 0.000 0.985 369 E CA 1.377 57.868 56.400 0.152 0.000 0.801 369 E CB -0.391 29.379 29.700 0.117 0.000 0.750 369 E HN 0.398 nan 8.360 nan 0.000 0.452 370 F N 1.385 121.356 119.950 0.034 0.000 2.134 370 F HA -0.131 4.397 4.527 0.001 0.000 0.299 370 F C 2.104 177.956 175.800 0.087 0.000 1.097 370 F CA 1.369 59.391 58.000 0.037 0.000 1.264 370 F CB -0.438 38.544 39.000 -0.030 0.000 1.001 370 F HN -0.040 nan 8.300 nan 0.000 0.479 371 A N 0.262 123.041 122.820 -0.068 0.000 1.908 371 A HA -0.159 4.162 4.320 0.001 0.000 0.218 371 A C 2.320 179.852 177.584 -0.086 0.000 1.181 371 A CA 2.206 54.169 52.037 -0.124 0.000 0.627 371 A CB -1.478 17.549 19.000 0.045 0.000 0.818 371 A HN 0.314 nan 8.150 nan 0.000 0.445 372 V N 0.149 120.056 119.914 -0.012 0.000 2.255 372 V HA -0.311 3.809 4.120 0.001 0.000 0.247 372 V C 2.461 178.519 176.094 -0.061 0.000 1.051 372 V CA 2.493 64.791 62.300 -0.003 0.000 1.018 372 V CB -0.741 31.100 31.823 0.031 0.000 0.641 372 V HN 0.579 nan 8.190 nan 0.000 0.445 373 K N -0.912 119.434 120.400 -0.091 0.000 2.097 373 K HA -0.148 4.173 4.320 0.001 0.000 0.205 373 K C 2.096 178.590 176.600 -0.176 0.000 1.050 373 K CA 1.674 57.897 56.287 -0.106 0.000 0.938 373 K CB -0.320 32.143 32.500 -0.061 0.000 0.718 373 K HN 0.407 nan 8.250 nan 0.000 0.442 374 F N 2.682 122.353 119.950 -0.464 0.000 2.084 374 F HA -0.144 4.384 4.527 0.001 0.000 0.296 374 F C 1.853 177.483 175.800 -0.284 0.000 1.111 374 F CA 1.342 59.053 58.000 -0.483 0.000 1.224 374 F CB -0.164 38.309 39.000 -0.878 0.000 0.991 374 F HN 0.001 nan 8.300 nan 0.000 0.471 375 N N 0.774 119.429 118.700 -0.075 0.000 2.205 375 N HA -0.163 4.577 4.740 0.001 0.000 0.186 375 N C 1.791 177.214 175.510 -0.145 0.000 1.015 375 N CA 1.214 54.223 53.050 -0.067 0.000 0.862 375 N CB -0.728 37.767 38.487 0.012 0.000 0.986 375 N HN 0.375 nan 8.380 nan 0.000 0.429 376 A N 0.376 123.104 122.820 -0.153 0.000 2.225 376 A HA -0.013 4.308 4.320 0.001 0.000 0.215 376 A C 2.020 179.483 177.584 -0.202 0.000 1.164 376 A CA 0.560 52.513 52.037 -0.141 0.000 0.710 376 A CB -0.487 18.446 19.000 -0.112 0.000 0.780 376 A HN 0.245 nan 8.150 nan 0.000 0.473 377 L N -1.101 119.927 121.223 -0.324 0.000 2.558 377 L HA 0.043 4.384 4.340 0.001 0.000 0.225 377 L C 0.169 176.832 176.870 -0.346 0.000 1.128 377 L CA 0.120 54.725 54.840 -0.391 0.000 0.868 377 L CB -0.412 41.271 42.059 -0.626 0.000 1.006 377 L HN 0.446 nan 8.230 nan 0.000 0.454 378 E N 1.224 121.275 120.200 -0.247 0.000 2.269 378 E HA -0.221 4.130 4.350 0.001 0.000 0.223 378 E C -0.385 176.137 176.600 -0.130 0.000 1.244 378 E CA 0.146 56.464 56.400 -0.137 0.000 0.713 378 E CB -1.663 27.998 29.700 -0.065 0.000 1.178 378 E HN 0.468 nan 8.360 nan 0.000 0.370 379 L N 0.776 121.879 121.223 -0.201 0.000 2.421 379 L HA 0.371 4.712 4.340 0.001 0.000 0.263 379 L C 0.831 177.711 176.870 0.016 0.000 1.122 379 L CA -0.583 54.176 54.840 -0.135 0.000 0.804 379 L CB 0.523 42.446 42.059 -0.227 0.000 1.150 379 L HN 0.106 nan 8.230 nan 0.000 0.457 380 D N -1.916 118.526 120.400 0.071 0.000 2.525 380 D HA 0.161 4.802 4.640 0.001 0.000 0.249 380 D C 0.197 176.513 176.300 0.027 0.000 1.072 380 D CA -0.671 53.361 54.000 0.055 0.000 1.067 380 D CB 0.638 41.458 40.800 0.033 0.000 1.282 380 D HN 0.361 nan 8.370 nan 0.000 0.587 381 D N -0.604 119.814 120.400 0.029 0.000 2.190 381 D HA -0.171 4.470 4.640 0.001 0.000 0.200 381 D C 1.863 178.041 176.300 -0.204 0.000 0.992 381 D CA 1.843 55.799 54.000 -0.074 0.000 0.854 381 D CB -0.122 40.763 40.800 0.140 0.000 0.936 381 D HN 0.487 nan 8.370 nan 0.000 0.462 382 S N 0.758 116.384 115.700 -0.122 0.000 2.387 382 S HA -0.125 4.346 4.470 0.001 0.000 0.226 382 S C 1.518 176.093 174.600 -0.041 0.000 1.026 382 S CA 0.748 58.858 58.200 -0.150 0.000 0.972 382 S CB -0.016 62.973 63.200 -0.352 0.000 0.814 382 S HN 0.088 nan 8.310 nan 0.000 0.477 383 D N 2.285 122.683 120.400 -0.003 0.000 2.084 383 D HA 0.021 4.661 4.640 0.001 0.000 0.196 383 D C 2.141 178.501 176.300 0.100 0.000 0.985 383 D CA 1.007 55.045 54.000 0.063 0.000 0.826 383 D CB -0.573 40.263 40.800 0.059 0.000 0.978 383 D HN 0.335 nan 8.370 nan 0.000 0.456 384 L N 1.197 122.460 121.223 0.066 0.000 2.021 384 L HA -0.254 4.087 4.340 0.001 0.000 0.215 384 L C 2.700 179.641 176.870 0.119 0.000 1.074 384 L CA 1.383 56.316 54.840 0.154 0.000 0.760 384 L CB -0.603 41.527 42.059 0.118 0.000 0.889 384 L HN -0.012 nan 8.230 nan 0.000 0.433 385 A N 0.515 123.251 122.820 -0.139 0.000 1.884 385 A HA -0.253 4.067 4.320 0.001 0.000 0.219 385 A C 2.172 179.911 177.584 0.258 0.000 1.197 385 A CA 2.245 54.293 52.037 0.017 0.000 0.637 385 A CB -0.832 18.155 19.000 -0.021 0.000 0.827 385 A HN 0.428 nan 8.150 nan 0.000 0.450 386 I N -2.286 118.422 120.570 0.231 0.000 2.252 386 I HA -0.179 3.992 4.170 0.001 0.000 0.245 386 I C 2.357 178.651 176.117 0.296 0.000 1.102 386 I CA 1.371 62.828 61.300 0.260 0.000 1.385 386 I CB -0.464 37.670 38.000 0.223 0.000 1.064 386 I HN 0.391 nan 8.210 nan 0.000 0.414 387 F N 2.247 122.285 119.950 0.147 0.000 2.043 387 F HA -0.251 4.277 4.527 0.001 0.000 0.297 387 F C 2.362 178.247 175.800 0.141 0.000 1.121 387 F CA 1.612 59.702 58.000 0.150 0.000 1.199 387 F CB -0.519 38.580 39.000 0.165 0.000 0.968 387 F HN -0.104 nan 8.300 nan 0.000 0.478 388 I N 0.199 120.817 120.570 0.081 0.000 2.248 388 I HA -0.381 3.790 4.170 0.001 0.000 0.248 388 I C 2.592 178.720 176.117 0.017 0.000 1.107 388 I CA 1.322 62.586 61.300 -0.061 0.000 1.373 388 I CB -0.985 36.988 38.000 -0.044 0.000 1.055 388 I HN 0.284 nan 8.210 nan 0.000 0.418 389 A N 0.204 123.129 122.820 0.175 0.000 1.898 389 A HA -0.109 4.212 4.320 0.001 0.000 0.216 389 A C 2.431 180.064 177.584 0.081 0.000 1.181 389 A CA 1.319 53.474 52.037 0.197 0.000 0.620 389 A CB -0.816 18.335 19.000 0.252 0.000 0.819 389 A HN 0.225 nan 8.150 nan 0.000 0.442 390 V N 0.359 120.304 119.914 0.051 0.000 2.343 390 V HA -0.279 3.842 4.120 0.001 0.000 0.247 390 V C 2.417 178.480 176.094 -0.051 0.000 1.051 390 V CA 2.044 64.361 62.300 0.028 0.000 1.036 390 V CB -0.617 31.243 31.823 0.062 0.000 0.654 390 V HN 0.576 nan 8.190 nan 0.000 0.451 391 I N -0.449 120.010 120.570 -0.185 0.000 2.179 391 I HA -0.270 3.901 4.170 0.001 0.000 0.242 391 I C 2.271 178.356 176.117 -0.053 0.000 1.088 391 I CA 1.856 63.045 61.300 -0.184 0.000 1.357 391 I CB -0.319 37.495 38.000 -0.310 0.000 1.051 391 I HN 0.245 nan 8.210 nan 0.000 0.409 392 I N 0.304 120.857 120.570 -0.027 0.000 2.208 392 I HA -0.246 3.925 4.170 0.001 0.000 0.245 392 I C 0.996 177.158 176.117 0.075 0.000 1.097 392 I CA 1.281 62.590 61.300 0.015 0.000 1.363 392 I CB -0.154 37.830 38.000 -0.027 0.000 1.051 392 I HN 0.145 nan 8.210 nan 0.000 0.413 393 L N 1.228 122.497 121.223 0.078 0.000 2.796 393 L HA 0.155 4.496 4.340 0.001 0.000 0.235 393 L C 0.153 177.069 176.870 0.077 0.000 1.344 393 L CA 0.220 55.125 54.840 0.109 0.000 1.245 393 L CB -0.299 41.834 42.059 0.123 0.000 1.556 393 L HN -0.039 nan 8.230 nan 0.000 0.423 394 S N 0.033 115.772 115.700 0.065 0.000 2.452 394 S HA 0.355 4.826 4.470 0.001 0.000 0.284 394 S C 1.213 175.838 174.600 0.042 0.000 1.171 394 S CA -0.455 57.773 58.200 0.046 0.000 1.064 394 S CB 1.469 64.693 63.200 0.040 0.000 0.967 394 S HN 0.543 nan 8.310 nan 0.000 0.484 395 G N 1.458 110.279 108.800 0.034 0.000 3.262 395 G HA2 0.051 4.011 3.960 0.001 0.000 0.228 395 G HA3 0.051 4.011 3.960 0.001 0.000 0.228 395 G C 0.440 175.343 174.900 0.005 0.000 1.197 395 G CA -0.306 44.809 45.100 0.024 0.000 0.819 395 G HN 0.763 nan 8.290 nan 0.000 0.531 396 D N -0.631 119.766 120.400 -0.004 0.000 2.479 396 D HA 0.077 4.718 4.640 0.001 0.000 0.218 396 D C 0.546 176.803 176.300 -0.072 0.000 1.177 396 D CA -0.531 53.455 54.000 -0.023 0.000 0.830 396 D CB 0.285 41.081 40.800 -0.007 0.000 1.014 396 D HN -0.115 nan 8.370 nan 0.000 0.503 397 R N 1.518 121.954 120.500 -0.106 0.000 2.543 397 R HA 0.354 4.695 4.340 0.001 0.000 0.277 397 R C -2.346 173.770 176.300 -0.307 0.000 1.074 397 R CA -1.880 54.044 56.100 -0.292 0.000 1.076 397 R CB -0.540 29.628 30.300 -0.220 0.000 0.993 397 R HN 0.096 nan 8.270 nan 0.000 0.459 398 P HA 0.071 nan 4.420 nan 0.000 0.268 398 P C 0.469 177.715 177.300 -0.089 0.000 1.204 398 P CA 0.547 63.507 63.100 -0.235 0.000 0.768 398 P CB 0.572 32.148 31.700 -0.208 0.000 0.842 399 G N 1.923 110.711 108.800 -0.021 0.000 2.153 399 G HA2 -0.260 3.701 3.960 0.001 0.000 0.252 399 G HA3 -0.260 3.701 3.960 0.001 0.000 0.252 399 G C -0.006 174.903 174.900 0.016 0.000 0.994 399 G CA -0.404 44.707 45.100 0.018 0.000 0.698 399 G HN 0.445 nan 8.290 nan 0.000 0.521 400 L N -0.124 121.097 121.223 -0.003 0.000 2.426 400 L HA 0.347 4.688 4.340 0.001 0.000 0.271 400 L C 2.021 178.892 176.870 0.002 0.000 1.169 400 L CA -0.579 54.263 54.840 0.003 0.000 0.836 400 L CB 0.802 42.859 42.059 -0.004 0.000 1.112 400 L HN 0.109 nan 8.230 nan 0.000 0.465 401 L N 2.030 123.253 121.223 0.000 0.000 2.185 401 L HA 0.067 4.408 4.340 0.001 0.000 0.198 401 L C 0.467 177.334 176.870 -0.005 0.000 1.079 401 L CA 0.799 55.637 54.840 -0.003 0.000 0.780 401 L CB -0.089 41.966 42.059 -0.006 0.000 0.955 401 L HN 0.642 nan 8.230 nan 0.000 0.462 402 N N -0.101 118.594 118.700 -0.008 0.000 2.816 402 N HA 0.184 4.925 4.740 0.001 0.000 0.236 402 N C 0.719 176.228 175.510 -0.002 0.000 1.076 402 N CA -0.373 52.673 53.050 -0.007 0.000 0.902 402 N CB 1.937 40.416 38.487 -0.014 0.000 1.149 402 N HN -0.082 nan 8.380 nan 0.000 0.506 403 V N 1.788 121.704 119.914 0.003 0.000 2.270 403 V HA -0.261 3.859 4.120 0.001 0.000 0.245 403 V C 2.437 178.540 176.094 0.014 0.000 1.043 403 V CA 1.626 63.931 62.300 0.009 0.000 1.014 403 V CB -0.305 31.523 31.823 0.009 0.000 0.645 403 V HN 0.529 nan 8.190 nan 0.000 0.447 404 K N 1.203 121.610 120.400 0.012 0.000 2.030 404 K HA -0.218 4.103 4.320 0.001 0.000 0.222 404 K C -0.044 176.567 176.600 0.018 0.000 1.056 404 K CA 2.742 59.037 56.287 0.014 0.000 0.957 404 K CB -1.674 30.832 32.500 0.010 0.000 0.727 404 K HN 0.445 nan 8.250 nan 0.000 0.452 405 P HA -0.131 nan 4.420 nan 0.000 0.220 405 P C 1.384 178.700 177.300 0.028 0.000 1.148 405 P CA 1.438 64.547 63.100 0.015 0.000 0.803 405 P CB -0.008 31.693 31.700 0.003 0.000 0.782 406 I N 0.402 120.990 120.570 0.030 0.000 2.193 406 I HA -0.162 4.009 4.170 0.001 0.000 0.240 406 I C 2.515 178.666 176.117 0.057 0.000 1.084 406 I CA 1.366 62.696 61.300 0.050 0.000 1.365 406 I CB -0.678 37.351 38.000 0.047 0.000 1.064 406 I HN -0.064 nan 8.210 nan 0.000 0.410 407 E N 0.791 121.018 120.200 0.046 0.000 2.153 407 E HA -0.218 4.133 4.350 0.001 0.000 0.194 407 E C 1.559 178.190 176.600 0.052 0.000 0.988 407 E CA 1.060 57.489 56.400 0.049 0.000 0.811 407 E CB -0.090 29.634 29.700 0.040 0.000 0.746 407 E HN 0.462 nan 8.360 nan 0.000 0.466 408 D N 0.707 121.134 120.400 0.045 0.000 2.144 408 D HA -0.111 4.530 4.640 0.001 0.000 0.200 408 D C 1.975 178.307 176.300 0.054 0.000 0.978 408 D CA 0.832 54.859 54.000 0.044 0.000 0.833 408 D CB -0.030 40.790 40.800 0.034 0.000 0.961 408 D HN 0.242 nan 8.370 nan 0.000 0.470 409 I N 0.567 121.174 120.570 0.061 0.000 2.286 409 I HA -0.210 3.961 4.170 0.001 0.000 0.245 409 I C 2.605 178.773 176.117 0.085 0.000 1.104 409 I CA 0.727 62.071 61.300 0.074 0.000 1.397 409 I CB -0.260 37.794 38.000 0.090 0.000 1.072 409 I HN -0.047 nan 8.210 nan 0.000 0.417 410 Q N 0.970 120.822 119.800 0.087 0.000 2.124 410 Q HA -0.297 4.044 4.340 0.001 0.000 0.202 410 Q C 1.746 177.808 176.000 0.103 0.000 0.977 410 Q CA 2.211 58.071 55.803 0.096 0.000 0.850 410 Q CB -0.046 28.744 28.738 0.086 0.000 0.901 410 Q HN 0.470 nan 8.270 nan 0.000 0.429 411 D N 0.029 120.483 120.400 0.089 0.000 2.123 411 D HA -0.196 4.445 4.640 0.001 0.000 0.196 411 D C 1.618 177.971 176.300 0.088 0.000 0.992 411 D CA 1.452 55.506 54.000 0.091 0.000 0.833 411 D CB -0.088 40.754 40.800 0.070 0.000 0.954 411 D HN 0.218 nan 8.370 nan 0.000 0.455 412 N N -0.206 118.540 118.700 0.078 0.000 2.120 412 N HA -0.104 4.637 4.740 0.001 0.000 0.188 412 N C 2.043 177.606 175.510 0.088 0.000 1.024 412 N CA 0.718 53.810 53.050 0.071 0.000 0.852 412 N CB -0.286 38.239 38.487 0.064 0.000 1.003 412 N HN 0.333 nan 8.380 nan 0.000 0.424 413 L N 0.677 121.965 121.223 0.108 0.000 2.046 413 L HA -0.120 4.221 4.340 0.001 0.000 0.208 413 L C 2.315 179.284 176.870 0.165 0.000 1.077 413 L CA 0.778 55.699 54.840 0.134 0.000 0.747 413 L CB -0.471 41.672 42.059 0.139 0.000 0.896 413 L HN 0.108 nan 8.230 nan 0.000 0.432 414 L N -0.761 120.573 121.223 0.185 0.000 2.046 414 L HA -0.236 4.105 4.340 0.001 0.000 0.208 414 L C 2.758 179.726 176.870 0.163 0.000 1.077 414 L CA 1.338 56.348 54.840 0.283 0.000 0.747 414 L CB -0.467 41.785 42.059 0.321 0.000 0.896 414 L HN 0.307 nan 8.230 nan 0.000 0.432 415 Q N -0.440 119.408 119.800 0.080 0.000 2.050 415 Q HA -0.213 4.128 4.340 0.001 0.000 0.202 415 Q C 2.440 178.431 176.000 -0.015 0.000 0.980 415 Q CA 1.655 57.452 55.803 -0.011 0.000 0.840 415 Q CB -0.325 28.419 28.738 0.010 0.000 0.898 415 Q HN 0.576 nan 8.270 nan 0.000 0.424 416 A N 0.831 123.678 122.820 0.044 0.000 1.933 416 A HA -0.176 4.145 4.320 0.001 0.000 0.218 416 A C 2.038 179.661 177.584 0.064 0.000 1.175 416 A CA 1.163 53.233 52.037 0.054 0.000 0.628 416 A CB -0.560 18.493 19.000 0.087 0.000 0.814 416 A HN 0.349 nan 8.150 nan 0.000 0.444 417 L N -0.005 121.287 121.223 0.114 0.000 2.027 417 L HA -0.118 4.223 4.340 0.001 0.000 0.206 417 L C 2.170 179.081 176.870 0.068 0.000 1.074 417 L CA 2.610 57.556 54.840 0.176 0.000 0.745 417 L CB -0.790 41.482 42.059 0.356 0.000 0.898 417 L HN 0.560 nan 8.230 nan 0.000 0.433 418 E N -0.822 119.270 120.200 -0.181 0.000 2.058 418 E HA -0.276 4.075 4.350 0.001 0.000 0.194 418 E C 2.192 178.671 176.600 -0.201 0.000 0.997 418 E CA 1.616 57.716 56.400 -0.500 0.000 0.801 418 E CB -0.276 28.890 29.700 -0.890 0.000 0.746 418 E HN 0.436 nan 8.360 nan 0.000 0.450 419 L N 1.221 122.368 121.223 -0.125 0.000 2.083 419 L HA -0.224 4.117 4.340 0.001 0.000 0.209 419 L C 2.390 179.246 176.870 -0.023 0.000 1.083 419 L CA 1.978 56.780 54.840 -0.064 0.000 0.752 419 L CB -0.620 41.415 42.059 -0.041 0.000 0.899 419 L HN 0.120 nan 8.230 nan 0.000 0.433 420 Q N -0.345 119.459 119.800 0.006 0.000 2.050 420 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 420 Q C 2.072 178.106 176.000 0.056 0.000 0.980 420 Q CA 2.156 57.977 55.803 0.030 0.000 0.840 420 Q CB -0.568 28.206 28.738 0.060 0.000 0.898 420 Q HN 0.614 nan 8.270 nan 0.000 0.424 421 L N 0.058 121.329 121.223 0.080 0.000 2.141 421 L HA -0.116 4.225 4.340 0.001 0.000 0.209 421 L C 2.616 179.545 176.870 0.099 0.000 1.094 421 L CA 1.106 56.026 54.840 0.133 0.000 0.763 421 L CB -0.496 41.630 42.059 0.113 0.000 0.908 421 L HN 0.197 nan 8.230 nan 0.000 0.437 422 K N 0.557 120.973 120.400 0.026 0.000 2.103 422 K HA -0.060 4.261 4.320 0.001 0.000 0.204 422 K C 2.063 178.663 176.600 0.000 0.000 1.052 422 K CA 1.102 57.393 56.287 0.006 0.000 0.945 422 K CB 0.035 32.517 32.500 -0.030 0.000 0.722 422 K HN 0.298 nan 8.250 nan 0.000 0.443 423 L N 0.374 121.589 121.223 -0.012 0.000 2.131 423 L HA -0.104 4.237 4.340 0.001 0.000 0.206 423 L C 2.046 178.872 176.870 -0.074 0.000 1.087 423 L CA 0.884 55.703 54.840 -0.036 0.000 0.767 423 L CB -0.296 41.741 42.059 -0.036 0.000 0.917 423 L HN 0.136 nan 8.230 nan 0.000 0.441 424 N N -1.145 117.501 118.700 -0.090 0.000 2.376 424 N HA -0.079 4.662 4.740 0.001 0.000 0.177 424 N C 0.453 175.651 175.510 -0.520 0.000 1.024 424 N CA 0.783 53.669 53.050 -0.274 0.000 0.893 424 N CB 0.356 38.688 38.487 -0.259 0.000 0.980 424 N HN 0.253 nan 8.380 nan 0.000 0.439 425 H N -0.865 118.182 119.070 -0.039 0.000 2.439 425 H HA 0.218 4.775 4.556 0.001 0.000 0.230 425 H C -1.858 173.452 175.328 -0.031 0.000 1.420 425 H CA -1.211 54.814 56.048 -0.038 0.000 1.305 425 H CB 1.305 31.040 29.762 -0.045 0.000 1.667 425 H HN 0.290 nan 8.280 nan 0.000 0.515 426 P HA -0.156 nan 4.420 nan 0.000 0.218 426 P C 0.879 178.191 177.300 0.020 0.000 1.148 426 P CA 1.187 64.296 63.100 0.014 0.000 0.822 426 P CB 0.571 32.264 31.700 -0.012 0.000 0.784 427 E N -0.255 119.958 120.200 0.022 0.000 2.476 427 E HA 0.072 4.423 4.350 0.001 0.000 0.191 427 E C 0.487 177.099 176.600 0.021 0.000 1.064 427 E CA 0.162 56.572 56.400 0.016 0.000 0.866 427 E CB -0.286 29.419 29.700 0.008 0.000 0.952 427 E HN 0.081 nan 8.360 nan 0.000 0.492 428 S N 1.264 116.986 115.700 0.037 0.000 2.592 428 S HA 0.133 4.604 4.470 0.001 0.000 0.305 428 S C -0.005 174.598 174.600 0.005 0.000 1.118 428 S CA -0.334 57.875 58.200 0.015 0.000 1.075 428 S CB 0.193 63.400 63.200 0.011 0.000 1.107 428 S HN 0.061 nan 8.310 nan 0.000 0.503 429 S N 4.037 119.737 115.700 -0.001 0.000 2.596 429 S HA 0.037 4.508 4.470 0.001 0.000 0.298 429 S C 0.681 175.283 174.600 0.003 0.000 1.255 429 S CA 0.491 58.692 58.200 0.002 0.000 1.083 429 S CB -0.343 62.856 63.200 -0.001 0.000 0.837 429 S HN 0.876 nan 8.310 nan 0.000 0.499 430 Q N 1.724 121.537 119.800 0.023 0.000 2.475 430 Q HA -0.218 4.123 4.340 0.001 0.000 0.280 430 Q C 0.529 176.548 176.000 0.033 0.000 1.234 430 Q CA 0.619 56.447 55.803 0.041 0.000 0.873 430 Q CB -1.603 27.152 28.738 0.027 0.000 1.256 430 Q HN 0.733 nan 8.270 nan 0.000 0.475 431 L N -0.463 120.774 121.223 0.023 0.000 2.083 431 L HA -0.098 4.243 4.340 0.001 0.000 0.209 431 L C 1.630 178.519 176.870 0.032 0.000 1.083 431 L CA 2.141 56.965 54.840 -0.026 0.000 0.752 431 L CB -0.433 41.582 42.059 -0.073 0.000 0.899 431 L HN 0.483 nan 8.230 nan 0.000 0.433 432 F N 0.565 120.485 119.950 -0.051 0.000 2.043 432 F HA -0.264 4.263 4.527 0.001 0.000 0.297 432 F C 2.387 178.185 175.800 -0.004 0.000 1.121 432 F CA 1.872 59.862 58.000 -0.018 0.000 1.199 432 F CB -0.994 38.013 39.000 0.011 0.000 0.968 432 F HN 0.145 nan 8.300 nan 0.000 0.478 433 A N 0.080 122.898 122.820 -0.004 0.000 1.940 433 A HA -0.247 4.074 4.320 0.001 0.000 0.219 433 A C 2.249 179.770 177.584 -0.105 0.000 1.176 433 A CA 2.063 54.036 52.037 -0.106 0.000 0.631 433 A CB -0.776 18.229 19.000 0.007 0.000 0.814 433 A HN 0.525 nan 8.150 nan 0.000 0.446 434 K N -1.149 119.205 120.400 -0.076 0.000 2.211 434 K HA -0.037 4.284 4.320 0.001 0.000 0.203 434 K C 1.810 178.343 176.600 -0.113 0.000 1.050 434 K CA 1.056 57.293 56.287 -0.084 0.000 0.945 434 K CB -0.215 32.225 32.500 -0.100 0.000 0.732 434 K HN 0.402 nan 8.250 nan 0.000 0.451 435 L N 1.159 122.286 121.223 -0.161 0.000 2.068 435 L HA -0.038 4.303 4.340 0.001 0.000 0.204 435 L C 1.766 178.616 176.870 -0.032 0.000 1.076 435 L CA 1.395 56.112 54.840 -0.205 0.000 0.753 435 L CB -0.367 41.515 42.059 -0.296 0.000 0.910 435 L HN 0.082 nan 8.230 nan 0.000 0.439 436 L N -0.663 120.500 121.223 -0.100 0.000 2.079 436 L HA -0.232 4.109 4.340 0.001 0.000 0.210 436 L C 2.581 179.482 176.870 0.052 0.000 1.081 436 L CA 1.409 56.236 54.840 -0.021 0.000 0.752 436 L CB -0.682 41.233 42.059 -0.240 0.000 0.896 436 L HN 0.384 nan 8.230 nan 0.000 0.433 437 Q N 0.579 120.385 119.800 0.009 0.000 2.181 437 Q HA -0.197 4.144 4.340 0.001 0.000 0.205 437 Q C 2.025 178.097 176.000 0.121 0.000 0.980 437 Q CA 1.485 57.314 55.803 0.043 0.000 0.862 437 Q CB -0.001 28.747 28.738 0.015 0.000 0.905 437 Q HN 0.148 nan 8.270 nan 0.000 0.429 438 K N -0.317 120.196 120.400 0.189 0.000 2.362 438 K HA -0.035 4.286 4.320 0.001 0.000 0.200 438 K C 1.806 178.625 176.600 0.366 0.000 1.046 438 K CA 0.961 57.460 56.287 0.353 0.000 0.952 438 K CB -0.169 32.638 32.500 0.511 0.000 0.753 438 K HN 0.439 nan 8.250 nan 0.000 0.466 439 M N 0.298 120.081 119.600 0.305 0.000 2.229 439 M HA -0.134 4.347 4.480 0.001 0.000 0.264 439 M C 2.157 178.520 176.300 0.104 0.000 1.063 439 M CA 1.888 57.310 55.300 0.205 0.000 1.114 439 M CB -0.524 32.164 32.600 0.147 0.000 1.387 439 M HN 0.187 nan 8.290 nan 0.000 0.420 440 T N -2.601 112.007 114.554 0.090 0.000 2.942 440 T HA -0.083 4.267 4.350 0.001 0.000 0.265 440 T C 1.080 175.800 174.700 0.033 0.000 1.062 440 T CA 1.509 63.633 62.100 0.040 0.000 1.139 440 T CB -0.352 68.534 68.868 0.030 0.000 0.883 440 T HN 0.237 nan 8.240 nan 0.000 0.468 441 D N 1.331 121.784 120.400 0.088 0.000 2.144 441 D HA 0.052 4.693 4.640 0.001 0.000 0.199 441 D C 2.021 178.287 176.300 -0.058 0.000 0.984 441 D CA 0.804 54.855 54.000 0.085 0.000 0.834 441 D CB -0.349 40.615 40.800 0.273 0.000 0.955 441 D HN 0.336 nan 8.370 nan 0.000 0.465 442 L N -0.024 121.151 121.223 -0.079 0.000 2.083 442 L HA -0.130 4.211 4.340 0.001 0.000 0.209 442 L C 2.399 179.212 176.870 -0.095 0.000 1.083 442 L CA 0.750 55.471 54.840 -0.200 0.000 0.752 442 L CB -0.154 41.847 42.059 -0.098 0.000 0.899 442 L HN -0.053 nan 8.230 nan 0.000 0.433 443 R N 0.295 120.759 120.500 -0.060 0.000 2.081 443 R HA -0.211 4.130 4.340 0.001 0.000 0.235 443 R C 2.267 178.472 176.300 -0.158 0.000 1.131 443 R CA 1.733 57.761 56.100 -0.119 0.000 0.960 443 R CB -0.409 29.812 30.300 -0.132 0.000 0.856 443 R HN 0.396 nan 8.270 nan 0.000 0.436 444 Q N -0.184 119.549 119.800 -0.111 0.000 2.050 444 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 444 Q C 1.784 177.729 176.000 -0.093 0.000 0.980 444 Q CA 1.886 57.633 55.803 -0.093 0.000 0.840 444 Q CB -0.115 28.590 28.738 -0.055 0.000 0.898 444 Q HN 0.288 nan 8.270 nan 0.000 0.424 445 I N 0.567 121.052 120.570 -0.141 0.000 2.194 445 I HA -0.259 3.911 4.170 0.001 0.000 0.246 445 I C 2.350 178.400 176.117 -0.111 0.000 1.093 445 I CA 1.108 62.282 61.300 -0.209 0.000 1.355 445 I CB -1.253 36.482 38.000 -0.441 0.000 1.046 445 I HN 0.205 nan 8.210 nan 0.000 0.413 446 V N 1.004 120.923 119.914 0.008 0.000 2.323 446 V HA -0.230 3.890 4.120 0.001 0.000 0.244 446 V C 2.762 178.986 176.094 0.218 0.000 1.041 446 V CA 2.233 64.659 62.300 0.211 0.000 1.025 446 V CB -1.258 30.803 31.823 0.396 0.000 0.656 446 V HN 0.591 nan 8.190 nan 0.000 0.451 447 T N -1.609 112.993 114.554 0.080 0.000 2.788 447 T HA -0.260 4.091 4.350 0.001 0.000 0.268 447 T C 1.743 176.477 174.700 0.057 0.000 1.044 447 T CA 1.882 64.024 62.100 0.070 0.000 1.139 447 T CB -0.365 68.463 68.868 -0.067 0.000 0.867 447 T HN 0.530 nan 8.240 nan 0.000 0.454 448 E N -0.067 120.147 120.200 0.023 0.000 2.077 448 E HA -0.220 4.131 4.350 0.001 0.000 0.193 448 E C 2.153 178.770 176.600 0.027 0.000 0.989 448 E CA 1.307 57.712 56.400 0.008 0.000 0.800 448 E CB -0.197 29.494 29.700 -0.015 0.000 0.746 448 E HN 0.780 nan 8.360 nan 0.000 0.452 449 H N -0.546 118.516 119.070 -0.013 0.000 2.326 449 H HA -0.074 4.483 4.556 0.001 0.000 0.301 449 H C 1.948 177.266 175.328 -0.017 0.000 1.081 449 H CA 1.679 57.735 56.048 0.014 0.000 1.334 449 H CB -0.122 29.682 29.762 0.071 0.000 1.385 449 H HN -0.008 nan 8.280 nan 0.000 0.504 450 V N 0.686 120.639 119.914 0.065 0.000 2.324 450 V HA -0.326 3.795 4.120 0.001 0.000 0.250 450 V C 2.328 178.351 176.094 -0.118 0.000 1.060 450 V CA 2.285 64.552 62.300 -0.055 0.000 1.042 450 V CB -0.523 31.357 31.823 0.095 0.000 0.650 450 V HN 0.555 nan 8.190 nan 0.000 0.450 451 Q N -1.044 118.714 119.800 -0.070 0.000 2.050 451 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 451 Q C 2.262 178.179 176.000 -0.138 0.000 0.980 451 Q CA 1.872 57.626 55.803 -0.082 0.000 0.840 451 Q CB -0.294 28.413 28.738 -0.050 0.000 0.898 451 Q HN 0.568 nan 8.270 nan 0.000 0.424 452 L N 0.208 121.323 121.223 -0.181 0.000 2.201 452 L HA -0.130 4.211 4.340 0.001 0.000 0.212 452 L C 1.812 178.497 176.870 -0.308 0.000 1.105 452 L CA 1.239 55.943 54.840 -0.227 0.000 0.775 452 L CB -0.283 41.645 42.059 -0.219 0.000 0.913 452 L HN 0.157 nan 8.230 nan 0.000 0.440 453 L N -0.482 120.520 121.223 -0.367 0.000 2.131 453 L HA -0.157 4.184 4.340 0.001 0.000 0.210 453 L C 2.586 179.311 176.870 -0.242 0.000 1.092 453 L CA 1.569 56.203 54.840 -0.343 0.000 0.759 453 L CB -0.965 40.862 42.059 -0.387 0.000 0.903 453 L HN 0.435 nan 8.230 nan 0.000 0.435 454 Q N -1.209 118.473 119.800 -0.197 0.000 2.119 454 Q HA -0.094 4.247 4.340 0.001 0.000 0.201 454 Q C 2.282 178.192 176.000 -0.150 0.000 0.972 454 Q CA 1.370 57.087 55.803 -0.143 0.000 0.847 454 Q CB -0.380 28.295 28.738 -0.105 0.000 0.903 454 Q HN 0.380 nan 8.270 nan 0.000 0.433 455 V N 1.190 121.001 119.914 -0.171 0.000 2.515 455 V HA -0.208 3.913 4.120 0.001 0.000 0.250 455 V C 2.221 178.177 176.094 -0.230 0.000 1.058 455 V CA 1.260 63.455 62.300 -0.176 0.000 1.064 455 V CB -0.426 31.294 31.823 -0.172 0.000 0.675 455 V HN 0.259 nan 8.190 nan 0.000 0.461 456 I N -0.379 120.015 120.570 -0.293 0.000 2.333 456 I HA -0.143 4.027 4.170 0.001 0.000 0.246 456 I C 2.608 178.563 176.117 -0.270 0.000 1.106 456 I CA 1.153 62.217 61.300 -0.393 0.000 1.411 456 I CB -0.375 37.315 38.000 -0.517 0.000 1.082 456 I HN 0.201 nan 8.210 nan 0.000 0.420 457 K N 1.689 121.976 120.400 -0.188 0.000 2.147 457 K HA -0.205 4.116 4.320 0.001 0.000 0.205 457 K C 1.926 178.465 176.600 -0.102 0.000 1.049 457 K CA 1.571 57.789 56.287 -0.114 0.000 0.936 457 K CB 0.065 32.512 32.500 -0.088 0.000 0.722 457 K HN 0.220 nan 8.250 nan 0.000 0.446 458 K N -0.329 120.000 120.400 -0.117 0.000 2.167 458 K HA -0.035 4.286 4.320 0.001 0.000 0.203 458 K C 2.019 178.557 176.600 -0.103 0.000 1.052 458 K CA 1.602 57.831 56.287 -0.095 0.000 0.956 458 K CB 0.161 32.607 32.500 -0.090 0.000 0.735 458 K HN 0.302 nan 8.250 nan 0.000 0.451 459 T N -0.065 114.403 114.554 -0.143 0.000 2.781 459 T HA 0.007 4.358 4.350 0.001 0.000 0.252 459 T C 0.457 175.081 174.700 -0.126 0.000 1.039 459 T CA 0.349 62.361 62.100 -0.145 0.000 1.147 459 T CB -0.162 68.585 68.868 -0.203 0.000 0.865 459 T HN -0.077 nan 8.240 nan 0.000 0.423 460 E N 2.535 122.644 120.200 -0.152 0.000 2.328 460 E HA 0.198 4.549 4.350 0.001 0.000 0.265 460 E C 1.198 177.773 176.600 -0.043 0.000 1.057 460 E CA -0.075 56.273 56.400 -0.087 0.000 0.916 460 E CB 0.463 30.122 29.700 -0.067 0.000 0.993 460 E HN 0.316 nan 8.360 nan 0.000 0.446 461 T N 1.954 116.493 114.554 -0.025 0.000 2.572 461 T HA -0.256 4.094 4.350 0.001 0.000 0.258 461 T C 0.639 175.336 174.700 -0.005 0.000 1.154 461 T CA 2.017 64.109 62.100 -0.013 0.000 1.157 461 T CB -0.048 68.819 68.868 -0.001 0.000 0.856 461 T HN 0.382 nan 8.240 nan 0.000 0.443 462 D N -0.663 119.743 120.400 0.011 0.000 2.323 462 D HA 0.292 4.933 4.640 0.001 0.000 0.242 462 D C 0.494 176.822 176.300 0.047 0.000 1.347 462 D CA -0.223 53.790 54.000 0.022 0.000 0.988 462 D CB 0.785 41.598 40.800 0.022 0.000 1.314 462 D HN 0.175 nan 8.370 nan 0.000 0.564 463 M N 1.922 121.553 119.600 0.051 0.000 2.315 463 M HA -0.119 4.362 4.480 0.001 0.000 0.264 463 M C -0.197 176.181 176.300 0.130 0.000 1.075 463 M CA 1.763 57.126 55.300 0.105 0.000 1.093 463 M CB -0.037 32.614 32.600 0.086 0.000 1.251 463 M HN 0.317 nan 8.290 nan 0.000 0.449 464 S N 0.317 116.081 115.700 0.107 0.000 2.834 464 S HA -0.016 4.455 4.470 0.001 0.000 0.854 464 S C -1.017 173.658 174.600 0.124 0.000 0.853 464 S CA -0.433 57.825 58.200 0.097 0.000 1.494 464 S CB -0.739 62.506 63.200 0.076 0.000 1.072 464 S HN 0.477 nan 8.310 nan 0.000 0.310 465 L N 4.313 125.609 121.223 0.121 0.000 2.322 465 L HA 0.568 4.908 4.340 0.001 0.000 0.269 465 L C 0.761 177.725 176.870 0.157 0.000 1.012 465 L CA -0.344 54.583 54.840 0.146 0.000 0.815 465 L CB 1.028 43.203 42.059 0.193 0.000 1.295 465 L HN 0.842 nan 8.230 nan 0.000 0.438 466 H N 3.582 122.713 119.070 0.101 0.000 3.001 466 H HA 0.029 4.586 4.556 0.001 0.000 0.334 466 H C -1.852 173.525 175.328 0.082 0.000 1.034 466 H CA -0.922 55.195 56.048 0.115 0.000 1.420 466 H CB 1.215 31.072 29.762 0.158 0.000 1.405 466 H HN 0.375 nan 8.280 nan 0.000 0.593 467 P HA -0.223 nan 4.420 nan 0.000 0.217 467 P C 1.680 179.092 177.300 0.187 0.000 1.151 467 P CA 1.023 64.146 63.100 0.039 0.000 0.849 467 P CB 0.203 31.838 31.700 -0.108 0.000 0.787 468 L N -1.211 120.272 121.223 0.433 0.000 2.072 468 L HA -0.055 4.286 4.340 0.001 0.000 0.205 468 L C 2.064 178.991 176.870 0.096 0.000 1.079 468 L CA 1.679 56.630 54.840 0.185 0.000 0.752 468 L CB -1.331 40.766 42.059 0.062 0.000 0.906 468 L HN -0.110 nan 8.230 nan 0.000 0.436 469 L N -0.948 120.370 121.223 0.159 0.000 2.201 469 L HA -0.180 4.161 4.340 0.001 0.000 0.212 469 L C 2.548 179.543 176.870 0.207 0.000 1.105 469 L CA 0.953 55.868 54.840 0.125 0.000 0.775 469 L CB -0.524 41.685 42.059 0.250 0.000 0.913 469 L HN 0.452 nan 8.230 nan 0.000 0.440 470 Q N -0.066 119.857 119.800 0.205 0.000 2.046 470 Q HA -0.208 4.133 4.340 0.001 0.000 0.200 470 Q C 2.090 178.160 176.000 0.117 0.000 0.975 470 Q CA 1.336 57.249 55.803 0.184 0.000 0.836 470 Q CB 0.011 28.824 28.738 0.126 0.000 0.896 470 Q HN 0.487 nan 8.270 nan 0.000 0.428 471 E N 0.423 120.661 120.200 0.063 0.000 2.070 471 E HA -0.223 4.128 4.350 0.001 0.000 0.197 471 E C 1.957 178.538 176.600 -0.031 0.000 1.004 471 E CA 1.229 57.638 56.400 0.014 0.000 0.805 471 E CB -0.128 29.571 29.700 -0.001 0.000 0.744 471 E HN 0.361 nan 8.360 nan 0.000 0.451 472 I N -0.239 120.282 120.570 -0.082 0.000 2.252 472 I HA -0.249 3.922 4.170 0.001 0.000 0.245 472 I C 1.926 177.925 176.117 -0.198 0.000 1.102 472 I CA 0.965 62.146 61.300 -0.198 0.000 1.385 472 I CB -0.207 37.616 38.000 -0.295 0.000 1.064 472 I HN 0.108 nan 8.210 nan 0.000 0.414 473 Y N 0.962 121.262 120.300 -0.001 0.000 2.395 473 Y HA 0.015 4.566 4.550 0.001 0.000 0.293 473 Y C 1.373 177.253 175.900 -0.034 0.000 1.123 473 Y CA 0.164 58.257 58.100 -0.011 0.000 1.227 473 Y CB -0.383 38.102 38.460 0.041 0.000 1.012 473 Y HN -0.011 nan 8.280 nan 0.000 0.552 474 K N 2.078 122.547 120.400 0.115 0.000 2.405 474 K HA -0.153 4.168 4.320 0.001 0.000 0.276 474 K C -0.287 176.330 176.600 0.028 0.000 1.099 474 K CA 0.753 57.078 56.287 0.064 0.000 1.120 474 K CB -0.219 32.305 32.500 0.040 0.000 0.877 474 K HN 0.376 nan 8.250 nan 0.000 0.472 475 D N 1.523 121.953 120.400 0.050 0.000 3.059 475 D HA -0.257 4.384 4.640 0.001 0.000 0.220 475 D C 0.220 176.552 176.300 0.053 0.000 1.169 475 D CA 0.764 54.798 54.000 0.057 0.000 0.902 475 D CB -0.923 39.909 40.800 0.054 0.000 1.116 475 D HN 0.541 nan 8.370 nan 0.000 0.417 476 L N 1.203 122.426 121.223 -0.001 0.000 2.467 476 L HA 0.049 4.390 4.340 0.001 0.000 0.270 476 L C 1.295 178.250 176.870 0.142 0.000 1.205 476 L CA -0.518 54.239 54.840 -0.139 0.000 0.828 476 L CB 0.315 42.279 42.059 -0.158 0.000 1.101 476 L HN 0.012 nan 8.230 nan 0.000 0.479 477 Y N 0.000 120.510 120.300 0.350 0.000 2.660 477 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 477 Y CA 0.000 58.255 58.100 0.259 0.000 1.940 477 Y CB 0.000 38.617 38.460 0.262 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758