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 3d6d_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 0.001 0.000 0.812 208 S N 2.201 117.899 115.700 -0.004 0.000 2.547 208 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 208 S C 1.692 176.291 174.600 -0.002 0.000 0.980 208 S CA 0.717 58.913 58.200 -0.007 0.000 0.941 208 S CB 0.064 63.256 63.200 -0.013 0.000 0.763 208 S HN 0.532 nan 8.310 nan 0.000 0.532 209 A N 2.389 125.210 122.820 0.001 0.000 1.897 209 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 209 A C 2.004 179.594 177.584 0.010 0.000 1.181 209 A CA 1.336 53.376 52.037 0.005 0.000 0.620 209 A CB -0.596 18.407 19.000 0.005 0.000 0.821 209 A HN 0.456 nan 8.150 nan 0.000 0.443 210 D N -0.062 120.343 120.400 0.009 0.000 2.219 210 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 210 D C 1.875 178.186 176.300 0.019 0.000 0.970 210 D CA 0.789 54.796 54.000 0.012 0.000 0.851 210 D CB -0.054 40.751 40.800 0.008 0.000 0.943 210 D HN 0.458 nan 8.370 nan 0.000 0.488 211 L N 0.372 121.604 121.223 0.015 0.000 2.131 211 L HA -0.052 4.287 4.340 -0.000 0.000 0.206 211 L C 2.439 179.324 176.870 0.026 0.000 1.087 211 L CA 0.583 55.433 54.840 0.018 0.000 0.767 211 L CB -0.123 41.937 42.059 0.002 0.000 0.917 211 L HN -0.156 nan 8.230 nan 0.000 0.441 212 R N 0.395 120.908 120.500 0.021 0.000 2.115 212 R HA 0.005 4.344 4.340 -0.000 0.000 0.226 212 R C 2.280 178.609 176.300 0.049 0.000 1.100 212 R CA 1.260 57.376 56.100 0.026 0.000 0.980 212 R CB -0.878 29.431 30.300 0.016 0.000 0.875 212 R HN 0.311 nan 8.270 nan 0.000 0.445 213 A N 1.170 124.019 122.820 0.049 0.000 1.898 213 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 213 A C 2.158 179.803 177.584 0.101 0.000 1.181 213 A CA 1.051 53.127 52.037 0.065 0.000 0.620 213 A CB -0.490 18.535 19.000 0.042 0.000 0.819 213 A HN 0.216 nan 8.150 nan 0.000 0.442 214 L N -0.262 121.016 121.223 0.091 0.000 2.083 214 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 214 L C 2.595 179.564 176.870 0.165 0.000 1.083 214 L CA 2.005 56.923 54.840 0.129 0.000 0.752 214 L CB -0.742 41.371 42.059 0.090 0.000 0.899 214 L HN 0.343 nan 8.230 nan 0.000 0.433 215 A N -0.579 122.313 122.820 0.119 0.000 1.858 215 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 215 A C 2.294 179.974 177.584 0.159 0.000 1.190 215 A CA 1.900 54.006 52.037 0.114 0.000 0.617 215 A CB -0.587 18.449 19.000 0.060 0.000 0.827 215 A HN 0.368 nan 8.150 nan 0.000 0.443 216 K N -0.733 119.758 120.400 0.153 0.000 2.020 216 K HA -0.206 4.113 4.320 -0.000 0.000 0.212 216 K C 1.961 178.680 176.600 0.198 0.000 1.050 216 K CA 2.056 58.453 56.287 0.183 0.000 0.929 216 K CB -0.704 31.880 32.500 0.141 0.000 0.714 216 K HN 0.758 nan 8.250 nan 0.000 0.443 217 H N 0.161 119.297 119.070 0.111 0.000 2.289 217 H HA -0.070 4.485 4.556 -0.001 0.000 0.296 217 H C 1.744 177.157 175.328 0.142 0.000 1.091 217 H CA 2.228 58.334 56.048 0.097 0.000 1.274 217 H CB -0.357 29.444 29.762 0.065 0.000 1.364 217 H HN 0.094 nan 8.280 nan 0.000 0.490 218 L N -0.940 120.317 121.223 0.056 0.000 2.012 218 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 218 L C 2.378 179.397 176.870 0.248 0.000 1.073 218 L CA 1.563 56.479 54.840 0.127 0.000 0.748 218 L CB -0.724 41.482 42.059 0.246 0.000 0.891 218 L HN 0.342 nan 8.230 nan 0.000 0.431 219 Y N 1.190 121.534 120.300 0.073 0.000 2.165 219 Y HA -0.327 4.223 4.550 -0.000 0.000 0.286 219 Y C 2.266 178.234 175.900 0.114 0.000 1.155 219 Y CA 1.795 59.930 58.100 0.058 0.000 1.164 219 Y CB -0.544 37.928 38.460 0.021 0.000 0.978 219 Y HN 0.297 nan 8.280 nan 0.000 0.513 220 D N -1.098 119.288 120.400 -0.024 0.000 2.144 220 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 220 D C 1.994 178.241 176.300 -0.088 0.000 0.984 220 D CA 1.788 55.712 54.000 -0.127 0.000 0.834 220 D CB -0.017 40.745 40.800 -0.063 0.000 0.955 220 D HN 0.349 nan 8.370 nan 0.000 0.465 221 S N -1.249 114.425 115.700 -0.043 0.000 2.436 221 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 221 S C 1.642 176.326 174.600 0.141 0.000 1.014 221 S CA 0.217 58.423 58.200 0.009 0.000 0.950 221 S CB -0.489 62.678 63.200 -0.056 0.000 0.784 221 S HN 0.448 nan 8.310 nan 0.000 0.504 222 Y N 2.552 122.895 120.300 0.073 0.000 2.163 222 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 222 Y C 1.928 177.819 175.900 -0.015 0.000 1.136 222 Y CA 1.226 59.322 58.100 -0.007 0.000 1.147 222 Y CB -0.254 38.243 38.460 0.062 0.000 0.987 222 Y HN 0.073 nan 8.280 nan 0.000 0.509 223 I N 1.012 121.633 120.570 0.085 0.000 2.286 223 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 223 I C 1.993 178.039 176.117 -0.118 0.000 1.115 223 I CA 1.612 62.882 61.300 -0.049 0.000 1.392 223 I CB -1.181 36.725 38.000 -0.157 0.000 1.065 223 I HN 0.312 nan 8.210 nan 0.000 0.418 224 K N 0.021 120.345 120.400 -0.127 0.000 2.365 224 K HA 0.006 4.325 4.320 -0.000 0.000 0.199 224 K C 1.988 178.458 176.600 -0.216 0.000 1.045 224 K CA 0.873 57.077 56.287 -0.139 0.000 0.962 224 K CB 0.079 32.516 32.500 -0.105 0.000 0.759 224 K HN 0.165 nan 8.250 nan 0.000 0.469 225 S N -0.086 115.389 115.700 -0.374 0.000 2.497 225 S HA 0.169 4.639 4.470 -0.000 0.000 0.218 225 S C -0.169 173.957 174.600 -0.789 0.000 1.023 225 S CA 0.015 57.839 58.200 -0.626 0.000 0.913 225 S CB 0.285 62.976 63.200 -0.849 0.000 0.800 225 S HN 0.046 nan 8.310 nan 0.000 0.505 226 F N 1.618 121.395 119.950 -0.289 0.000 2.403 226 F HA 0.441 4.968 4.527 -0.001 0.000 0.355 226 F C -2.089 173.572 175.800 -0.232 0.000 1.119 226 F CA -2.575 55.233 58.000 -0.320 0.000 1.007 226 F CB 0.985 39.651 39.000 -0.556 0.000 1.194 226 F HN -0.111 nan 8.300 nan 0.000 0.443 227 P HA -0.126 nan 4.420 nan 0.000 0.217 227 P C 0.011 177.317 177.300 0.009 0.000 1.150 227 P CA 0.970 64.065 63.100 -0.008 0.000 0.832 227 P CB 0.428 32.124 31.700 -0.006 0.000 0.787 228 L N 0.665 121.896 121.223 0.013 0.000 2.283 228 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 228 L C 0.346 177.220 176.870 0.007 0.000 1.033 228 L CA -0.518 54.333 54.840 0.019 0.000 0.848 228 L CB -0.023 42.050 42.059 0.023 0.000 1.226 228 L HN -0.071 nan 8.230 nan 0.000 0.429 229 T N 0.228 114.809 114.554 0.044 0.000 2.810 229 T HA 0.248 4.598 4.350 -0.000 0.000 0.277 229 T C 1.068 175.842 174.700 0.123 0.000 0.973 229 T CA -0.329 61.833 62.100 0.104 0.000 0.949 229 T CB 0.960 69.946 68.868 0.196 0.000 1.075 229 T HN 0.578 nan 8.240 nan 0.000 0.537 230 K N -0.070 120.438 120.400 0.179 0.000 2.097 230 K HA 0.013 4.332 4.320 -0.000 0.000 0.205 230 K C 2.459 179.128 176.600 0.115 0.000 1.050 230 K CA 1.026 57.396 56.287 0.139 0.000 0.938 230 K CB -0.825 31.763 32.500 0.146 0.000 0.718 230 K HN 0.680 nan 8.250 nan 0.000 0.442 231 A N 1.755 124.653 122.820 0.129 0.000 1.865 231 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 231 A C 2.062 179.696 177.584 0.082 0.000 1.191 231 A CA 2.035 54.132 52.037 0.101 0.000 0.623 231 A CB -0.594 18.476 19.000 0.117 0.000 0.826 231 A HN 0.390 nan 8.150 nan 0.000 0.444 232 K N -0.450 120.000 120.400 0.085 0.000 2.032 232 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 232 K C 2.190 178.831 176.600 0.068 0.000 1.048 232 K CA 1.416 57.744 56.287 0.068 0.000 0.927 232 K CB -0.407 32.132 32.500 0.064 0.000 0.712 232 K HN 0.360 nan 8.250 nan 0.000 0.441 233 A N 1.637 124.503 122.820 0.078 0.000 1.873 233 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 233 A C 2.053 179.684 177.584 0.078 0.000 1.193 233 A CA 1.768 53.856 52.037 0.085 0.000 0.629 233 A CB -0.580 18.476 19.000 0.093 0.000 0.826 233 A HN 0.274 nan 8.150 nan 0.000 0.447 234 R N -0.177 120.366 120.500 0.071 0.000 2.120 234 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 234 R C 2.286 178.609 176.300 0.038 0.000 1.123 234 R CA 1.342 57.476 56.100 0.056 0.000 0.975 234 R CB -1.652 28.679 30.300 0.052 0.000 0.866 234 R HN 0.552 nan 8.270 nan 0.000 0.446 235 A N 1.036 123.880 122.820 0.041 0.000 1.933 235 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 235 A C 2.269 179.865 177.584 0.021 0.000 1.175 235 A CA 1.186 53.241 52.037 0.029 0.000 0.628 235 A CB -0.421 18.600 19.000 0.035 0.000 0.814 235 A HN 0.217 nan 8.150 nan 0.000 0.444 236 I N -0.711 119.877 120.570 0.031 0.000 2.406 236 I HA -0.151 4.019 4.170 -0.000 0.000 0.249 236 I C 2.177 178.285 176.117 -0.014 0.000 1.122 236 I CA 0.694 62.007 61.300 0.021 0.000 1.431 236 I CB -0.268 37.762 38.000 0.050 0.000 1.087 236 I HN 0.246 nan 8.210 nan 0.000 0.424 237 L N 0.479 121.700 121.223 -0.004 0.000 2.141 237 L HA -0.097 4.242 4.340 -0.000 0.000 0.209 237 L C 1.289 178.110 176.870 -0.081 0.000 1.094 237 L CA 0.916 55.722 54.840 -0.055 0.000 0.763 237 L CB -0.742 41.327 42.059 0.016 0.000 0.908 237 L HN 0.369 nan 8.230 nan 0.000 0.437 238 T N -2.188 112.342 114.554 -0.040 0.000 2.875 238 T HA 0.274 4.624 4.350 -0.000 0.000 0.307 238 T C 1.300 175.972 174.700 -0.046 0.000 1.013 238 T CA -0.198 61.878 62.100 -0.041 0.000 0.970 238 T CB 1.050 69.908 68.868 -0.017 0.000 0.986 238 T HN 0.273 nan 8.240 nan 0.000 0.536 239 G N 3.375 112.134 108.800 -0.069 0.000 2.724 239 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.213 239 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.213 239 G C 1.409 176.286 174.900 -0.038 0.000 1.137 239 G CA 0.170 45.232 45.100 -0.063 0.000 0.745 239 G HN 0.594 nan 8.290 nan 0.000 0.567 240 K N 0.657 121.040 120.400 -0.028 0.000 1.965 240 K HA -0.043 4.277 4.320 -0.000 0.000 0.214 240 K C 1.340 177.933 176.600 -0.012 0.000 1.042 240 K CA 0.804 57.080 56.287 -0.018 0.000 0.950 240 K CB -1.293 31.200 32.500 -0.012 0.000 0.733 240 K HN 0.198 nan 8.250 nan 0.000 0.441 241 T N 3.131 117.681 114.554 -0.007 0.000 2.761 241 T HA 0.040 4.390 4.350 -0.000 0.000 0.262 241 T C 0.462 175.162 174.700 -0.001 0.000 0.968 241 T CA 0.301 62.401 62.100 -0.000 0.000 1.235 241 T CB -0.202 68.670 68.868 0.006 0.000 0.925 241 T HN 0.141 nan 8.240 nan 0.000 0.545 242 T N 2.374 116.927 114.554 -0.001 0.000 3.278 242 T HA 0.033 4.383 4.350 -0.000 0.000 0.251 242 T C 1.345 176.050 174.700 0.008 0.000 1.039 242 T CA -0.363 61.738 62.100 0.001 0.000 0.935 242 T CB 0.060 68.926 68.868 -0.002 0.000 1.034 242 T HN 0.513 nan 8.240 nan 0.000 0.575 243 D N 2.135 122.542 120.400 0.011 0.000 2.078 243 D HA -0.029 4.611 4.640 -0.000 0.000 0.193 243 D C 0.950 177.263 176.300 0.021 0.000 0.990 243 D CA 1.229 55.238 54.000 0.016 0.000 0.827 243 D CB 0.271 41.081 40.800 0.017 0.000 0.975 243 D HN 0.318 nan 8.370 nan 0.000 0.451 244 K N 0.572 120.987 120.400 0.025 0.000 2.656 244 K HA 0.272 4.592 4.320 -0.000 0.000 0.241 244 K C -1.257 175.366 176.600 0.038 0.000 0.967 244 K CA -0.188 56.120 56.287 0.035 0.000 0.946 244 K CB 1.630 34.154 32.500 0.040 0.000 1.164 244 K HN -0.163 nan 8.250 nan 0.000 0.459 245 S N 3.329 119.052 115.700 0.039 0.000 2.646 245 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 245 S C -2.236 172.406 174.600 0.069 0.000 1.222 245 S CA -0.998 57.221 58.200 0.033 0.000 1.014 245 S CB 1.049 64.258 63.200 0.014 0.000 0.991 245 S HN 0.546 nan 8.310 nan 0.000 0.533 246 P HA 0.379 nan 4.420 nan 0.000 0.284 246 P C -1.139 176.259 177.300 0.163 0.000 1.258 246 P CA -0.556 62.628 63.100 0.140 0.000 0.824 246 P CB 0.541 32.331 31.700 0.150 0.000 1.038 247 F N 2.090 122.101 119.950 0.102 0.000 2.396 247 F HA 0.306 4.832 4.527 -0.000 0.000 0.343 247 F C -0.481 175.403 175.800 0.140 0.000 1.104 247 F CA -0.328 57.724 58.000 0.087 0.000 1.161 247 F CB 0.864 39.898 39.000 0.055 0.000 1.146 247 F HN 0.009 nan 8.300 nan 0.000 0.522 248 V N 7.020 126.520 119.914 -0.690 0.000 2.472 248 V HA 0.345 4.465 4.120 -0.000 0.000 0.290 248 V C -0.128 175.790 176.094 -0.294 0.000 1.037 248 V CA -0.803 61.340 62.300 -0.261 0.000 0.908 248 V CB 1.420 33.184 31.823 -0.099 0.000 0.985 248 V HN 0.433 nan 8.190 nan 0.000 0.454 249 I N 6.214 126.759 120.570 -0.043 0.000 2.355 249 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 249 I C -0.035 175.986 176.117 -0.160 0.000 0.999 249 I CA -0.229 60.968 61.300 -0.171 0.000 1.163 249 I CB 0.772 38.653 38.000 -0.198 0.000 1.316 249 I HN 0.924 nan 8.210 nan 0.000 0.454 250 Y N 3.155 123.230 120.300 -0.375 0.000 2.728 250 Y HA 0.464 5.014 4.550 -0.000 0.000 0.256 250 Y C -0.551 175.218 175.900 -0.219 0.000 1.112 250 Y CA -0.840 57.131 58.100 -0.215 0.000 1.240 250 Y CB 0.492 38.906 38.460 -0.077 0.000 1.337 250 Y HN 0.487 nan 8.280 nan 0.000 0.559 251 D N -1.810 117.999 120.400 -0.986 0.000 2.725 251 D HA 0.116 4.756 4.640 -0.000 0.000 0.292 251 D C 0.540 176.506 176.300 -0.555 0.000 1.288 251 D CA -0.648 53.000 54.000 -0.588 0.000 0.784 251 D CB 0.290 40.786 40.800 -0.507 0.000 1.308 251 D HN -0.122 nan 8.370 nan 0.000 0.429 252 M N 0.391 119.897 119.600 -0.157 0.000 2.065 252 M HA -0.095 4.385 4.480 -0.000 0.000 0.259 252 M C 1.612 177.823 176.300 -0.149 0.000 1.069 252 M CA 1.894 57.149 55.300 -0.076 0.000 1.110 252 M CB -1.812 30.797 32.600 0.014 0.000 1.328 252 M HN 0.583 nan 8.290 nan 0.000 0.405 253 N N 0.661 119.265 118.700 -0.159 0.000 2.036 253 N HA -0.154 4.585 4.740 -0.000 0.000 0.195 253 N C 1.713 177.150 175.510 -0.122 0.000 1.037 253 N CA 2.448 55.426 53.050 -0.120 0.000 0.855 253 N CB -0.160 38.267 38.487 -0.099 0.000 1.033 253 N HN 0.467 nan 8.380 nan 0.000 0.423 254 S N -0.262 115.306 115.700 -0.219 0.000 2.419 254 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 254 S C 1.901 176.480 174.600 -0.035 0.000 1.016 254 S CA 0.666 58.830 58.200 -0.061 0.000 0.974 254 S CB -0.495 62.544 63.200 -0.269 0.000 0.786 254 S HN 0.300 nan 8.310 nan 0.000 0.492 255 L N 0.948 122.033 121.223 -0.230 0.000 2.056 255 L HA 0.174 4.513 4.340 -0.000 0.000 0.207 255 L C 2.512 179.271 176.870 -0.185 0.000 1.078 255 L CA 1.628 56.333 54.840 -0.224 0.000 0.749 255 L CB -0.649 41.298 42.059 -0.187 0.000 0.901 255 L HN 0.290 nan 8.230 nan 0.000 0.433 256 M N -1.719 117.805 119.600 -0.127 0.000 2.067 256 M HA -0.252 4.228 4.480 -0.000 0.000 0.260 256 M C 2.137 178.347 176.300 -0.149 0.000 1.069 256 M CA 1.894 57.130 55.300 -0.107 0.000 1.117 256 M CB -0.241 32.317 32.600 -0.069 0.000 1.334 256 M HN 0.253 nan 8.290 nan 0.000 0.407 257 M N -0.517 119.004 119.600 -0.132 0.000 2.202 257 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 257 M C 2.276 178.292 176.300 -0.473 0.000 1.063 257 M CA 1.664 56.828 55.300 -0.228 0.000 1.097 257 M CB -1.798 30.743 32.600 -0.098 0.000 1.382 257 M HN 0.447 nan 8.290 nan 0.000 0.413 258 G N 0.419 108.978 108.800 -0.402 0.000 2.442 258 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.219 258 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.219 258 G C 1.416 175.973 174.900 -0.571 0.000 1.141 258 G CA 0.554 45.334 45.100 -0.535 0.000 0.763 258 G HN 0.460 nan 8.290 nan 0.000 0.554 259 E N 0.596 120.515 120.200 -0.469 0.000 2.160 259 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 259 E C 1.974 178.503 176.600 -0.119 0.000 0.991 259 E CA 1.424 57.690 56.400 -0.223 0.000 0.810 259 E CB -0.150 29.489 29.700 -0.102 0.000 0.742 259 E HN 0.533 nan 8.360 nan 0.000 0.466 260 D N 0.227 120.513 120.400 -0.189 0.000 2.183 260 D HA -0.074 4.565 4.640 -0.000 0.000 0.205 260 D C 1.653 177.850 176.300 -0.172 0.000 0.962 260 D CA 0.784 54.694 54.000 -0.151 0.000 0.849 260 D CB 0.286 40.991 40.800 -0.157 0.000 0.978 260 D HN -0.128 nan 8.370 nan 0.000 0.488 261 K N -0.169 120.049 120.400 -0.304 0.000 2.228 261 K HA 0.133 4.452 4.320 -0.000 0.000 0.202 261 K C 0.903 177.434 176.600 -0.114 0.000 1.051 261 K CA 0.486 56.599 56.287 -0.291 0.000 0.960 261 K CB 0.648 32.762 32.500 -0.642 0.000 0.743 261 K HN 0.343 nan 8.250 nan 0.000 0.458 262 I N -0.035 120.508 120.570 -0.045 0.000 3.436 262 I HA 0.215 4.385 4.170 -0.000 0.000 0.296 262 I C 0.269 176.512 176.117 0.211 0.000 1.143 262 I CA -1.100 60.290 61.300 0.151 0.000 1.009 262 I CB 1.195 39.415 38.000 0.366 0.000 1.301 262 I HN -0.269 nan 8.210 nan 0.000 0.503 263 K N 1.865 122.400 120.400 0.225 0.000 2.222 263 K HA 0.328 4.648 4.320 -0.000 0.000 0.243 263 K C -1.598 175.053 176.600 0.084 0.000 1.160 263 K CA -0.189 56.164 56.287 0.109 0.000 1.090 263 K CB -0.114 32.391 32.500 0.009 0.000 1.694 263 K HN 0.268 nan 8.250 nan 0.000 0.361 264 F N 2.276 122.193 119.950 -0.056 0.000 2.361 264 F HA 0.281 4.808 4.527 -0.001 0.000 0.364 264 F C 0.869 176.594 175.800 -0.125 0.000 1.120 264 F CA -0.668 57.294 58.000 -0.064 0.000 1.102 264 F CB 1.640 40.654 39.000 0.024 0.000 1.183 264 F HN 0.243 nan 8.300 nan 0.000 0.476 265 K N 1.932 122.206 120.400 -0.210 0.000 2.444 265 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 265 K C 0.565 177.059 176.600 -0.178 0.000 1.024 265 K CA 0.124 56.281 56.287 -0.217 0.000 1.077 265 K CB 0.054 32.358 32.500 -0.325 0.000 0.833 265 K HN 0.515 nan 8.250 nan 0.000 0.517 266 H N 0.748 119.853 119.070 0.058 0.000 2.408 266 H HA 0.163 4.719 4.556 -0.001 0.000 0.352 266 H C 0.780 176.158 175.328 0.084 0.000 1.607 266 H CA -0.313 55.782 56.048 0.077 0.000 1.445 266 H CB 0.414 30.257 29.762 0.136 0.000 1.664 266 H HN -0.097 nan 8.280 nan 0.000 0.605 267 I N 0.671 121.375 120.570 0.225 0.000 2.634 267 I HA -0.081 4.088 4.170 -0.000 0.000 0.284 267 I C 1.194 177.375 176.117 0.106 0.000 1.124 267 I CA 0.253 61.626 61.300 0.121 0.000 1.417 267 I CB 0.789 38.839 38.000 0.082 0.000 1.396 267 I HN 0.520 nan 8.210 nan 0.000 0.571 268 T N 4.446 119.034 114.554 0.057 0.000 3.004 268 T HA 0.117 4.467 4.350 -0.000 0.000 0.243 268 T C -1.432 173.270 174.700 0.004 0.000 1.020 268 T CA 0.177 62.288 62.100 0.019 0.000 1.145 268 T CB -0.497 68.370 68.868 -0.003 0.000 0.876 268 T HN 0.518 nan 8.240 nan 0.000 0.449 269 P HA 0.126 nan 4.420 nan 0.000 0.339 269 P C 0.393 177.699 177.300 0.009 0.000 1.376 269 P CA -0.477 62.625 63.100 0.003 0.000 0.797 269 P CB 0.153 31.855 31.700 0.003 0.000 1.872 270 L N 0.521 121.749 121.223 0.007 0.000 2.503 270 L HA -0.130 4.210 4.340 -0.000 0.000 0.287 270 L C 0.928 177.805 176.870 0.013 0.000 1.252 270 L CA 1.067 55.913 54.840 0.009 0.000 0.835 270 L CB 0.275 42.338 42.059 0.007 0.000 1.099 270 L HN 0.470 nan 8.230 nan 0.000 0.516 271 Q N 0.279 120.085 119.800 0.010 0.000 2.215 271 Q HA 0.132 4.472 4.340 -0.000 0.000 0.257 271 Q C 1.145 177.143 176.000 -0.003 0.000 0.792 271 Q CA -0.275 55.532 55.803 0.006 0.000 0.958 271 Q CB -0.058 28.683 28.738 0.006 0.000 1.158 271 Q HN 0.538 nan 8.270 nan 0.000 0.490 272 E N 1.672 121.871 120.200 -0.001 0.000 2.026 272 E HA -0.176 4.173 4.350 -0.000 0.000 0.206 272 E C 1.055 177.654 176.600 -0.003 0.000 1.028 272 E CA 1.454 57.852 56.400 -0.004 0.000 0.845 272 E CB -0.082 29.619 29.700 0.001 0.000 0.772 272 E HN 0.384 nan 8.360 nan 0.000 0.462 273 Q N -0.001 119.800 119.800 0.002 0.000 2.225 273 Q HA 0.158 4.498 4.340 -0.000 0.000 0.222 273 Q C -0.393 175.610 176.000 0.005 0.000 0.887 273 Q CA 0.041 55.846 55.803 0.003 0.000 0.958 273 Q CB 0.614 29.354 28.738 0.004 0.000 1.058 273 Q HN -0.030 nan 8.270 nan 0.000 0.459 274 S N 0.620 116.322 115.700 0.004 0.000 2.548 274 S HA 0.147 4.617 4.470 -0.000 0.000 0.168 274 S C -0.910 173.694 174.600 0.007 0.000 1.068 274 S CA -0.729 57.476 58.200 0.009 0.000 1.129 274 S CB 0.571 63.778 63.200 0.013 0.000 1.435 274 S HN 0.220 nan 8.310 nan 0.000 0.410 275 K N 2.479 122.880 120.400 0.001 0.000 5.934 275 K HA -0.181 4.138 4.320 -0.000 0.000 0.500 275 K C 0.484 177.066 176.600 -0.030 0.000 1.231 275 K CA 0.706 56.986 56.287 -0.012 0.000 1.388 275 K CB -0.394 32.110 32.500 0.006 0.000 1.841 275 K HN 0.898 nan 8.250 nan 0.000 0.357 276 E N 0.778 120.945 120.200 -0.054 0.000 2.442 276 E HA -0.022 4.328 4.350 -0.000 0.000 0.260 276 E C 1.060 177.608 176.600 -0.086 0.000 1.148 276 E CA 0.064 56.425 56.400 -0.065 0.000 0.976 276 E CB 0.707 30.358 29.700 -0.082 0.000 0.967 276 E HN 0.231 nan 8.360 nan 0.000 0.454 277 V N 2.018 121.897 119.914 -0.057 0.000 2.324 277 V HA -0.330 3.789 4.120 -0.000 0.000 0.250 277 V C 2.194 178.220 176.094 -0.113 0.000 1.060 277 V CA 2.916 65.197 62.300 -0.033 0.000 1.042 277 V CB -0.991 30.854 31.823 0.038 0.000 0.650 277 V HN 0.825 nan 8.190 nan 0.000 0.450 278 A N 0.453 123.137 122.820 -0.226 0.000 1.865 278 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 278 A C 2.145 179.389 177.584 -0.565 0.000 1.191 278 A CA 2.233 54.017 52.037 -0.422 0.000 0.623 278 A CB -0.639 17.995 19.000 -0.611 0.000 0.826 278 A HN 0.550 nan 8.150 nan 0.000 0.444 279 I N -0.332 119.902 120.570 -0.561 0.000 2.226 279 I HA -0.217 3.952 4.170 -0.000 0.000 0.245 279 I C 2.542 178.593 176.117 -0.110 0.000 1.100 279 I CA 1.509 62.594 61.300 -0.360 0.000 1.374 279 I CB -1.522 36.350 38.000 -0.213 0.000 1.057 279 I HN 0.351 nan 8.210 nan 0.000 0.413 280 R N 0.921 121.340 120.500 -0.135 0.000 2.082 280 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 280 R C 2.414 178.561 176.300 -0.255 0.000 1.136 280 R CA 1.538 57.525 56.100 -0.188 0.000 0.935 280 R CB -0.465 29.758 30.300 -0.129 0.000 0.842 280 R HN 0.275 nan 8.270 nan 0.000 0.430 281 I N 0.013 120.521 120.570 -0.104 0.000 2.208 281 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 281 I C 2.277 178.396 176.117 0.003 0.000 1.097 281 I CA 1.359 62.652 61.300 -0.013 0.000 1.363 281 I CB -0.313 37.738 38.000 0.085 0.000 1.051 281 I HN 0.133 nan 8.210 nan 0.000 0.413 282 F N 1.695 121.586 119.950 -0.099 0.000 2.134 282 F HA -0.232 4.294 4.527 -0.000 0.000 0.299 282 F C 2.672 178.465 175.800 -0.011 0.000 1.097 282 F CA 1.539 59.515 58.000 -0.040 0.000 1.264 282 F CB -0.212 38.796 39.000 0.013 0.000 1.001 282 F HN 0.022 nan 8.300 nan 0.000 0.479 283 Q N 0.347 120.169 119.800 0.037 0.000 2.119 283 Q HA -0.093 4.246 4.340 -0.000 0.000 0.201 283 Q C 2.530 178.530 176.000 -0.000 0.000 0.972 283 Q CA 1.469 57.283 55.803 0.018 0.000 0.847 283 Q CB -1.258 27.543 28.738 0.104 0.000 0.903 283 Q HN 0.582 nan 8.270 nan 0.000 0.433 284 G N 0.374 109.150 108.800 -0.039 0.000 2.403 284 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 284 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 284 G C 1.710 176.666 174.900 0.093 0.000 1.154 284 G CA 0.860 46.058 45.100 0.164 0.000 0.784 284 G HN 0.497 nan 8.290 nan 0.000 0.538 285 C N 0.012 119.281 119.300 -0.051 0.000 2.432 285 C HA 0.046 4.506 4.460 -0.000 0.000 0.280 285 C C 2.686 177.573 174.990 -0.173 0.000 1.353 285 C CA 1.511 60.472 59.018 -0.095 0.000 1.766 285 C CB -0.829 26.834 27.740 -0.130 0.000 1.924 285 C HN 0.581 nan 8.230 nan 0.000 0.509 286 Q N -0.725 118.920 119.800 -0.259 0.000 2.083 286 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 286 Q C 2.067 178.007 176.000 -0.100 0.000 0.969 286 Q CA 1.919 57.574 55.803 -0.247 0.000 0.838 286 Q CB -0.554 28.001 28.738 -0.306 0.000 0.900 286 Q HN 0.758 nan 8.270 nan 0.000 0.436 287 F N 0.996 120.879 119.950 -0.111 0.000 2.134 287 F HA -0.157 4.369 4.527 -0.000 0.000 0.299 287 F C 2.187 177.917 175.800 -0.117 0.000 1.097 287 F CA 1.524 59.474 58.000 -0.083 0.000 1.264 287 F CB -0.139 38.837 39.000 -0.040 0.000 1.001 287 F HN 0.024 nan 8.300 nan 0.000 0.479 288 R N 0.934 121.284 120.500 -0.249 0.000 2.120 288 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 288 R C 2.198 178.272 176.300 -0.377 0.000 1.123 288 R CA 1.646 57.531 56.100 -0.358 0.000 0.975 288 R CB -1.184 29.072 30.300 -0.075 0.000 0.866 288 R HN 0.370 nan 8.270 nan 0.000 0.446 289 S N -0.680 114.829 115.700 -0.319 0.000 2.368 289 S HA -0.088 4.381 4.470 -0.000 0.000 0.224 289 S C 1.816 176.187 174.600 -0.382 0.000 1.029 289 S CA 1.168 59.169 58.200 -0.331 0.000 0.988 289 S CB -0.319 62.712 63.200 -0.281 0.000 0.838 289 S HN 0.237 nan 8.310 nan 0.000 0.462 290 V N 1.441 121.099 119.914 -0.426 0.000 2.626 290 V HA -0.099 4.021 4.120 -0.000 0.000 0.252 290 V C 2.205 178.042 176.094 -0.429 0.000 1.067 290 V CA 1.811 63.838 62.300 -0.455 0.000 1.081 290 V CB -0.280 31.189 31.823 -0.589 0.000 0.686 290 V HN 0.341 nan 8.190 nan 0.000 0.468 291 E N 0.654 120.541 120.200 -0.522 0.000 2.046 291 E HA -0.045 4.304 4.350 -0.000 0.000 0.190 291 E C 2.184 178.616 176.600 -0.280 0.000 0.982 291 E CA 1.583 57.713 56.400 -0.451 0.000 0.800 291 E CB -0.560 28.784 29.700 -0.593 0.000 0.756 291 E HN 0.619 nan 8.360 nan 0.000 0.449 292 A N 0.086 122.746 122.820 -0.265 0.000 1.978 292 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 292 A C 2.405 179.900 177.584 -0.148 0.000 1.170 292 A CA 1.682 53.613 52.037 -0.176 0.000 0.636 292 A CB -0.737 18.125 19.000 -0.230 0.000 0.810 292 A HN 0.199 nan 8.150 nan 0.000 0.448 293 V N -0.168 119.615 119.914 -0.217 0.000 2.295 293 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 293 V C 2.726 178.741 176.094 -0.133 0.000 1.049 293 V CA 2.318 64.506 62.300 -0.187 0.000 1.024 293 V CB -0.864 30.823 31.823 -0.227 0.000 0.648 293 V HN 0.737 nan 8.190 nan 0.000 0.447 294 Q N 0.624 120.335 119.800 -0.149 0.000 2.135 294 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 294 Q C 1.994 177.925 176.000 -0.115 0.000 0.981 294 Q CA 2.187 57.917 55.803 -0.122 0.000 0.856 294 Q CB -0.308 28.352 28.738 -0.129 0.000 0.902 294 Q HN 0.717 nan 8.270 nan 0.000 0.425 295 E N -0.304 119.830 120.200 -0.110 0.000 2.028 295 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 295 E C 1.999 178.524 176.600 -0.125 0.000 0.988 295 E CA 1.506 57.819 56.400 -0.145 0.000 0.799 295 E CB -0.167 29.514 29.700 -0.031 0.000 0.755 295 E HN 0.435 nan 8.360 nan 0.000 0.447 296 I N 0.791 121.411 120.570 0.083 0.000 2.226 296 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 296 I C 2.330 178.458 176.117 0.019 0.000 1.100 296 I CA 1.136 62.538 61.300 0.171 0.000 1.374 296 I CB -0.432 37.629 38.000 0.102 0.000 1.057 296 I HN 0.119 nan 8.210 nan 0.000 0.413 297 T N -0.137 114.385 114.554 -0.053 0.000 2.803 297 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 297 T C 1.817 176.450 174.700 -0.111 0.000 1.052 297 T CA 1.460 63.509 62.100 -0.086 0.000 1.136 297 T CB -0.217 68.613 68.868 -0.064 0.000 0.864 297 T HN 0.452 nan 8.240 nan 0.000 0.467 298 E N -0.420 119.711 120.200 -0.114 0.000 2.170 298 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 298 E C 1.938 178.449 176.600 -0.149 0.000 0.981 298 E CA 0.415 56.737 56.400 -0.131 0.000 0.830 298 E CB -0.107 29.503 29.700 -0.150 0.000 0.775 298 E HN 0.586 nan 8.360 nan 0.000 0.470 299 Y N 1.226 121.356 120.300 -0.284 0.000 2.145 299 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 299 Y C 2.076 177.859 175.900 -0.195 0.000 1.145 299 Y CA 1.624 59.570 58.100 -0.256 0.000 1.148 299 Y CB -0.739 37.600 38.460 -0.202 0.000 0.981 299 Y HN 0.097 nan 8.280 nan 0.000 0.507 300 A N 0.792 123.371 122.820 -0.400 0.000 1.892 300 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 300 A C 2.211 179.390 177.584 -0.675 0.000 1.188 300 A CA 2.444 54.052 52.037 -0.716 0.000 0.631 300 A CB -0.732 17.730 19.000 -0.896 0.000 0.822 300 A HN 0.576 nan 8.150 nan 0.000 0.447 301 K N 0.379 120.561 120.400 -0.363 0.000 2.211 301 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 301 K C 2.206 178.762 176.600 -0.073 0.000 1.047 301 K CA 1.534 57.768 56.287 -0.089 0.000 0.935 301 K CB -0.257 32.228 32.500 -0.025 0.000 0.728 301 K HN 0.680 nan 8.250 nan 0.000 0.452 302 S N 0.914 116.510 115.700 -0.174 0.000 2.481 302 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 302 S C 0.878 175.476 174.600 -0.004 0.000 0.996 302 S CA 0.094 58.249 58.200 -0.074 0.000 0.942 302 S CB -0.438 62.663 63.200 -0.166 0.000 0.768 302 S HN 0.142 nan 8.310 nan 0.000 0.520 303 I N 3.401 123.872 120.570 -0.164 0.000 2.494 303 I HA 0.200 4.369 4.170 -0.000 0.000 0.289 303 I C -2.381 173.775 176.117 0.064 0.000 1.106 303 I CA -2.153 59.109 61.300 -0.064 0.000 1.369 303 I CB 0.189 38.097 38.000 -0.153 0.000 1.410 303 I HN 0.016 nan 8.210 nan 0.000 0.523 304 P HA -0.094 nan 4.420 nan 0.000 0.259 304 P C 0.938 178.275 177.300 0.062 0.000 1.163 304 P CA 1.059 64.179 63.100 0.033 0.000 0.760 304 P CB 0.433 32.127 31.700 -0.010 0.000 0.762 305 G N 2.751 111.583 108.800 0.054 0.000 2.225 305 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.254 305 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.254 305 G C 0.856 175.796 174.900 0.066 0.000 0.988 305 G CA 0.271 45.397 45.100 0.044 0.000 0.625 305 G HN 0.519 nan 8.290 nan 0.000 0.527 306 F N 2.049 121.985 119.950 -0.024 0.000 2.134 306 F HA 0.015 4.542 4.527 -0.001 0.000 0.299 306 F C 2.617 178.403 175.800 -0.023 0.000 1.097 306 F CA 2.789 60.774 58.000 -0.025 0.000 1.264 306 F CB -0.068 38.909 39.000 -0.039 0.000 1.001 306 F HN 0.414 nan 8.300 nan 0.000 0.479 307 V N -1.852 118.140 119.914 0.130 0.000 3.217 307 V HA -0.081 4.039 4.120 -0.000 0.000 0.264 307 V C 1.493 177.550 176.094 -0.061 0.000 1.135 307 V CA 1.555 63.871 62.300 0.028 0.000 1.142 307 V CB -1.001 30.878 31.823 0.093 0.000 0.754 307 V HN 0.359 nan 8.190 nan 0.000 0.484 308 N N 0.712 119.377 118.700 -0.060 0.000 2.422 308 N HA 0.224 4.964 4.740 -0.000 0.000 0.181 308 N C 0.740 176.192 175.510 -0.097 0.000 1.080 308 N CA 0.266 53.279 53.050 -0.060 0.000 0.893 308 N CB 0.227 38.693 38.487 -0.034 0.000 0.973 308 N HN 0.468 nan 8.380 nan 0.000 0.456 309 L N 0.912 122.035 121.223 -0.166 0.000 2.476 309 L HA 0.070 4.409 4.340 -0.000 0.000 0.255 309 L C 1.042 177.809 176.870 -0.171 0.000 1.218 309 L CA -0.343 54.386 54.840 -0.184 0.000 0.819 309 L CB 0.337 42.224 42.059 -0.286 0.000 1.119 309 L HN 0.043 nan 8.230 nan 0.000 0.485 310 D N 0.995 121.315 120.400 -0.135 0.000 2.520 310 D HA -0.075 4.565 4.640 -0.000 0.000 0.243 310 D C 1.045 177.271 176.300 -0.124 0.000 1.160 310 D CA 0.197 54.135 54.000 -0.103 0.000 0.877 310 D CB 0.960 41.713 40.800 -0.078 0.000 1.150 310 D HN 0.480 nan 8.370 nan 0.000 0.494 311 L N 5.713 126.879 121.223 -0.095 0.000 2.021 311 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 311 L C 1.967 178.795 176.870 -0.070 0.000 1.074 311 L CA 1.515 56.305 54.840 -0.084 0.000 0.760 311 L CB -0.236 41.795 42.059 -0.047 0.000 0.889 311 L HN 0.485 nan 8.230 nan 0.000 0.433 312 N N 0.158 118.829 118.700 -0.049 0.000 2.061 312 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 312 N C 1.470 176.962 175.510 -0.030 0.000 1.030 312 N CA 1.968 55.002 53.050 -0.027 0.000 0.856 312 N CB -0.575 37.902 38.487 -0.018 0.000 1.023 312 N HN 0.484 nan 8.380 nan 0.000 0.424 313 D N 1.251 121.616 120.400 -0.059 0.000 2.178 313 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 313 D C 1.989 178.243 176.300 -0.077 0.000 0.980 313 D CA 0.729 54.692 54.000 -0.061 0.000 0.842 313 D CB -0.223 40.526 40.800 -0.086 0.000 0.948 313 D HN 0.428 nan 8.370 nan 0.000 0.472 314 Q N 0.250 119.947 119.800 -0.171 0.000 2.061 314 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 314 Q C 2.417 178.461 176.000 0.073 0.000 0.984 314 Q CA 1.035 56.706 55.803 -0.220 0.000 0.846 314 Q CB -0.095 28.451 28.738 -0.320 0.000 0.902 314 Q HN 0.181 nan 8.270 nan 0.000 0.421 315 V N 0.505 120.446 119.914 0.046 0.000 2.332 315 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 315 V C 2.204 178.364 176.094 0.110 0.000 1.055 315 V CA 2.175 64.522 62.300 0.078 0.000 1.038 315 V CB -0.775 31.076 31.823 0.047 0.000 0.651 315 V HN 0.439 nan 8.190 nan 0.000 0.450 316 T N 0.264 114.885 114.554 0.112 0.000 2.777 316 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 316 T C 1.873 176.718 174.700 0.243 0.000 1.040 316 T CA 1.359 63.573 62.100 0.190 0.000 1.141 316 T CB -0.259 68.681 68.868 0.119 0.000 0.868 316 T HN 0.303 nan 8.240 nan 0.000 0.444 317 L N 0.384 121.712 121.223 0.176 0.000 2.083 317 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 317 L C 2.402 179.401 176.870 0.215 0.000 1.083 317 L CA 1.106 56.069 54.840 0.205 0.000 0.752 317 L CB -0.545 41.673 42.059 0.265 0.000 0.899 317 L HN 0.262 nan 8.230 nan 0.000 0.433 318 L N -0.345 121.002 121.223 0.208 0.000 2.131 318 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 318 L C 2.718 179.629 176.870 0.068 0.000 1.087 318 L CA 0.975 55.889 54.840 0.122 0.000 0.767 318 L CB -0.411 41.718 42.059 0.116 0.000 0.917 318 L HN 0.237 nan 8.230 nan 0.000 0.441 319 K N -0.157 120.294 120.400 0.084 0.000 2.097 319 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 319 K C 1.858 178.397 176.600 -0.102 0.000 1.049 319 K CA 1.730 58.002 56.287 -0.025 0.000 0.933 319 K CB -0.041 32.445 32.500 -0.023 0.000 0.717 319 K HN 0.239 nan 8.250 nan 0.000 0.442 320 Y N -1.044 119.269 120.300 0.020 0.000 2.497 320 Y HA 0.174 4.724 4.550 -0.000 0.000 0.265 320 Y C 2.181 178.089 175.900 0.014 0.000 1.111 320 Y CA 0.679 58.791 58.100 0.020 0.000 1.288 320 Y CB 0.527 39.000 38.460 0.021 0.000 1.082 320 Y HN 0.167 nan 8.280 nan 0.000 0.536 321 G N -1.302 107.580 108.800 0.137 0.000 2.719 321 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.211 321 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.211 321 G C 1.628 176.514 174.900 -0.023 0.000 1.140 321 G CA 0.425 45.557 45.100 0.054 0.000 0.790 321 G HN 0.174 nan 8.290 nan 0.000 0.529 322 V N 0.884 120.769 119.914 -0.048 0.000 2.282 322 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 322 V C 2.516 178.425 176.094 -0.307 0.000 1.057 322 V CA 2.341 64.542 62.300 -0.164 0.000 1.032 322 V CB -0.568 31.137 31.823 -0.198 0.000 0.645 322 V HN 0.457 nan 8.190 nan 0.000 0.447 323 H N -0.259 118.641 119.070 -0.284 0.000 2.363 323 H HA -0.088 4.468 4.556 -0.001 0.000 0.301 323 H C 2.348 177.405 175.328 -0.451 0.000 1.074 323 H CA 1.702 57.483 56.048 -0.445 0.000 1.354 323 H CB -0.048 29.544 29.762 -0.284 0.000 1.397 323 H HN 0.504 nan 8.280 nan 0.000 0.516 324 E N 0.184 120.330 120.200 -0.090 0.000 2.085 324 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 324 E C 1.996 178.511 176.600 -0.141 0.000 0.994 324 E CA 1.285 57.642 56.400 -0.071 0.000 0.801 324 E CB -0.062 29.618 29.700 -0.033 0.000 0.743 324 E HN 0.469 nan 8.360 nan 0.000 0.453 325 I N 0.675 121.141 120.570 -0.173 0.000 2.315 325 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 325 I C 2.291 178.264 176.117 -0.241 0.000 1.117 325 I CA 0.840 62.037 61.300 -0.172 0.000 1.404 325 I CB -0.174 37.743 38.000 -0.138 0.000 1.071 325 I HN 0.121 nan 8.210 nan 0.000 0.419 326 I N -0.121 120.221 120.570 -0.381 0.000 2.226 326 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 326 I C 2.351 178.267 176.117 -0.334 0.000 1.100 326 I CA 1.584 62.610 61.300 -0.457 0.000 1.374 326 I CB -0.312 37.262 38.000 -0.711 0.000 1.057 326 I HN 0.161 nan 8.210 nan 0.000 0.413 327 Y N 0.485 120.691 120.300 -0.158 0.000 2.373 327 Y HA -0.134 4.416 4.550 -0.001 0.000 0.293 327 Y C 2.788 178.662 175.900 -0.044 0.000 1.129 327 Y CA 0.810 58.832 58.100 -0.131 0.000 1.226 327 Y CB -1.489 36.840 38.460 -0.219 0.000 1.000 327 Y HN 0.115 nan 8.280 nan 0.000 0.549 328 T N -0.124 114.456 114.554 0.043 0.000 2.701 328 T HA -0.171 4.178 4.350 -0.000 0.000 0.263 328 T C 2.014 176.718 174.700 0.007 0.000 1.040 328 T CA 1.556 63.661 62.100 0.009 0.000 1.147 328 T CB -0.291 68.611 68.868 0.056 0.000 0.865 328 T HN 0.255 nan 8.240 nan 0.000 0.426 329 M N 0.354 119.927 119.600 -0.045 0.000 2.254 329 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 329 M C 2.196 178.474 176.300 -0.036 0.000 1.066 329 M CA 0.836 56.090 55.300 -0.076 0.000 1.123 329 M CB -0.370 32.071 32.600 -0.264 0.000 1.388 329 M HN 0.144 nan 8.290 nan 0.000 0.425 330 L N 0.870 122.081 121.223 -0.019 0.000 2.131 330 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 330 L C 2.502 179.396 176.870 0.038 0.000 1.092 330 L CA 1.864 56.709 54.840 0.008 0.000 0.759 330 L CB -0.706 41.383 42.059 0.049 0.000 0.903 330 L HN 0.207 nan 8.230 nan 0.000 0.435 331 A N -1.386 121.479 122.820 0.075 0.000 1.940 331 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 331 A C 2.332 179.982 177.584 0.109 0.000 1.176 331 A CA 1.869 53.959 52.037 0.087 0.000 0.631 331 A CB -0.911 18.130 19.000 0.068 0.000 0.814 331 A HN 0.542 nan 8.150 nan 0.000 0.446 332 S N -0.133 115.634 115.700 0.110 0.000 2.440 332 S HA -0.055 4.415 4.470 -0.000 0.000 0.238 332 S C 1.237 175.900 174.600 0.105 0.000 1.010 332 S CA 1.258 59.526 58.200 0.113 0.000 0.972 332 S CB -0.316 62.947 63.200 0.105 0.000 0.774 332 S HN 0.554 nan 8.310 nan 0.000 0.501 333 L N -0.107 121.173 121.223 0.096 0.000 2.700 333 L HA 0.380 4.720 4.340 -0.000 0.000 0.234 333 L C 0.169 177.141 176.870 0.171 0.000 1.156 333 L CA -0.003 54.910 54.840 0.121 0.000 0.946 333 L CB -0.321 41.792 42.059 0.091 0.000 1.216 333 L HN 0.243 nan 8.230 nan 0.000 0.493 334 M N 0.683 120.383 119.600 0.167 0.000 2.724 334 M HA 0.429 4.909 4.480 -0.000 0.000 0.310 334 M C -0.857 175.602 176.300 0.266 0.000 1.217 334 M CA -0.608 54.839 55.300 0.244 0.000 0.894 334 M CB 2.275 34.979 32.600 0.174 0.000 1.719 334 M HN 0.044 nan 8.290 nan 0.000 0.479 335 N N -0.757 118.149 118.700 0.343 0.000 2.591 335 N HA 0.310 5.049 4.740 -0.000 0.000 0.263 335 N C -0.441 175.225 175.510 0.260 0.000 1.308 335 N CA -0.849 52.353 53.050 0.254 0.000 0.837 335 N CB 0.822 39.438 38.487 0.216 0.000 1.548 335 N HN 0.341 nan 8.380 nan 0.000 0.493 336 K N -0.222 120.274 120.400 0.161 0.000 2.259 336 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 336 K C -0.080 176.521 176.600 0.001 0.000 1.044 336 K CA 1.591 57.930 56.287 0.087 0.000 0.931 336 K CB -0.287 32.245 32.500 0.053 0.000 0.726 336 K HN 0.618 nan 8.250 nan 0.000 0.467 337 D N -1.190 119.262 120.400 0.087 0.000 2.327 337 D HA 0.083 4.723 4.640 -0.000 0.000 0.205 337 D C 1.114 177.420 176.300 0.010 0.000 0.989 337 D CA 0.735 54.777 54.000 0.070 0.000 0.873 337 D CB 0.805 41.724 40.800 0.197 0.000 0.955 337 D HN 0.288 nan 8.370 nan 0.000 0.515 338 G N -0.455 108.414 108.800 0.116 0.000 2.341 338 G HA2 0.386 4.345 3.960 -0.000 0.000 0.299 338 G HA3 0.386 4.345 3.960 -0.000 0.000 0.299 338 G C -2.070 172.896 174.900 0.110 0.000 1.274 338 G CA -0.258 44.727 45.100 -0.191 0.000 0.853 338 G HN 0.051 nan 8.290 nan 0.000 0.493 339 V N 0.018 119.778 119.914 -0.257 0.000 2.888 339 V HA 0.699 4.818 4.120 -0.000 0.000 0.309 339 V C -0.574 175.505 176.094 -0.024 0.000 1.114 339 V CA -0.865 61.447 62.300 0.020 0.000 0.940 339 V CB 1.678 33.536 31.823 0.059 0.000 1.021 339 V HN 0.799 nan 8.190 nan 0.000 0.426 340 L N 6.598 127.945 121.223 0.207 0.000 2.426 340 L HA 0.522 4.862 4.340 -0.000 0.000 0.271 340 L C 0.041 177.010 176.870 0.164 0.000 1.169 340 L CA 0.038 55.032 54.840 0.258 0.000 0.836 340 L CB 0.994 43.204 42.059 0.252 0.000 1.112 340 L HN 0.691 nan 8.230 nan 0.000 0.465 341 I N -1.818 118.865 120.570 0.189 0.000 3.074 341 I HA 0.512 4.682 4.170 -0.000 0.000 0.310 341 I C -0.061 176.152 176.117 0.160 0.000 1.153 341 I CA -0.924 60.472 61.300 0.161 0.000 0.993 341 I CB 2.131 40.254 38.000 0.206 0.000 1.237 341 I HN 0.565 nan 8.210 nan 0.000 0.443 342 S N 2.207 117.966 115.700 0.097 0.000 3.667 342 S HA -0.164 4.305 4.470 -0.000 0.000 0.405 342 S C 0.332 174.985 174.600 0.088 0.000 0.913 342 S CA 1.203 59.446 58.200 0.072 0.000 1.288 342 S CB -1.639 61.623 63.200 0.103 0.000 0.905 342 S HN 1.037 nan 8.310 nan 0.000 0.550 343 E N -1.431 118.814 120.200 0.074 0.000 2.660 343 E HA -0.228 4.122 4.350 -0.000 0.000 0.260 343 E C 1.062 177.714 176.600 0.086 0.000 1.122 343 E CA 1.341 57.782 56.400 0.068 0.000 0.755 343 E CB -1.897 27.836 29.700 0.055 0.000 1.345 343 E HN 1.791 nan 8.360 nan 0.000 0.421 344 G N -0.767 108.102 108.800 0.115 0.000 2.175 344 G HA2 -0.417 3.542 3.960 -0.000 0.000 0.244 344 G HA3 -0.417 3.542 3.960 -0.000 0.000 0.244 344 G C 0.701 175.692 174.900 0.152 0.000 0.982 344 G CA 0.468 45.649 45.100 0.135 0.000 0.641 344 G HN 0.390 nan 8.290 nan 0.000 0.527 345 Q N -0.110 119.785 119.800 0.157 0.000 2.230 345 Q HA 0.275 4.614 4.340 -0.000 0.000 0.202 345 Q C 1.661 177.803 176.000 0.237 0.000 0.963 345 Q CA 1.000 56.907 55.803 0.173 0.000 0.866 345 Q CB 0.163 28.999 28.738 0.162 0.000 0.931 345 Q HN 0.659 nan 8.270 nan 0.000 0.452 346 G N -0.593 108.371 108.800 0.275 0.000 2.685 346 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 346 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 346 G C -1.825 173.294 174.900 0.366 0.000 1.277 346 G CA -0.506 44.795 45.100 0.335 0.000 0.986 346 G HN 0.105 nan 8.290 nan 0.000 0.487 347 F N 0.599 120.642 119.950 0.155 0.000 2.730 347 F HA 0.596 5.122 4.527 -0.000 0.000 0.335 347 F C -0.518 175.362 175.800 0.133 0.000 1.212 347 F CA -0.961 57.117 58.000 0.130 0.000 1.016 347 F CB 1.985 41.032 39.000 0.078 0.000 1.290 347 F HN 0.412 nan 8.300 nan 0.000 0.495 348 M N 5.319 124.771 119.600 -0.246 0.000 2.180 348 M HA 0.362 4.841 4.480 -0.000 0.000 0.350 348 M C -0.271 175.842 176.300 -0.312 0.000 1.125 348 M CA -0.222 55.005 55.300 -0.122 0.000 1.031 348 M CB 1.323 33.989 32.600 0.110 0.000 1.623 348 M HN 0.665 nan 8.290 nan 0.000 0.451 349 T N 4.357 118.856 114.554 -0.091 0.000 2.888 349 T HA 0.053 4.403 4.350 -0.000 0.000 0.301 349 T C 1.192 175.893 174.700 0.001 0.000 1.001 349 T CA 0.064 62.144 62.100 -0.033 0.000 1.147 349 T CB 0.617 69.574 68.868 0.149 0.000 0.931 349 T HN 0.753 nan 8.240 nan 0.000 0.541 350 R N 2.197 122.570 120.500 -0.211 0.000 2.105 350 R HA -0.151 4.188 4.340 -0.000 0.000 0.239 350 R C 1.971 178.183 176.300 -0.146 0.000 1.135 350 R CA 1.695 57.520 56.100 -0.458 0.000 0.967 350 R CB -0.035 29.676 30.300 -0.982 0.000 0.861 350 R HN 0.580 nan 8.270 nan 0.000 0.442 351 E N -0.175 119.996 120.200 -0.049 0.000 2.077 351 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 351 E C 1.482 178.152 176.600 0.117 0.000 0.989 351 E CA 1.247 57.667 56.400 0.033 0.000 0.800 351 E CB -0.342 29.396 29.700 0.062 0.000 0.746 351 E HN 0.368 nan 8.360 nan 0.000 0.452 352 F N 0.531 120.497 119.950 0.027 0.000 2.075 352 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 352 F C 1.772 177.608 175.800 0.059 0.000 1.113 352 F CA 1.368 59.393 58.000 0.042 0.000 1.218 352 F CB -0.444 38.581 39.000 0.043 0.000 0.984 352 F HN 0.014 nan 8.300 nan 0.000 0.472 353 L N 0.266 121.490 121.223 0.002 0.000 2.079 353 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 353 L C 2.456 179.312 176.870 -0.023 0.000 1.081 353 L CA 1.868 56.683 54.840 -0.042 0.000 0.752 353 L CB -0.657 41.519 42.059 0.194 0.000 0.896 353 L HN 0.148 nan 8.230 nan 0.000 0.433 354 K N -0.129 120.277 120.400 0.010 0.000 2.366 354 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 354 K C 1.957 178.549 176.600 -0.014 0.000 1.044 354 K CA 1.047 57.347 56.287 0.021 0.000 0.973 354 K CB 0.149 32.662 32.500 0.021 0.000 0.767 354 K HN 0.302 nan 8.250 nan 0.000 0.475 355 S N -0.056 115.605 115.700 -0.065 0.000 2.575 355 S HA 0.147 4.617 4.470 -0.000 0.000 0.215 355 S C 0.670 175.208 174.600 -0.104 0.000 0.966 355 S CA -0.522 57.640 58.200 -0.064 0.000 0.911 355 S CB -0.310 62.870 63.200 -0.034 0.000 0.780 355 S HN 0.115 nan 8.310 nan 0.000 0.514 356 L N 1.812 122.948 121.223 -0.144 0.000 2.474 356 L HA 0.247 4.586 4.340 -0.000 0.000 0.259 356 L C 1.365 178.241 176.870 0.009 0.000 1.232 356 L CA -0.710 54.062 54.840 -0.112 0.000 0.821 356 L CB 0.194 42.196 42.059 -0.096 0.000 1.108 356 L HN 0.241 nan 8.230 nan 0.000 0.495 357 R N 1.235 121.760 120.500 0.042 0.000 2.505 357 R HA -0.133 4.207 4.340 -0.000 0.000 0.274 357 R C 0.951 177.327 176.300 0.127 0.000 0.955 357 R CA -0.176 55.983 56.100 0.097 0.000 1.109 357 R CB 0.500 30.887 30.300 0.146 0.000 0.890 357 R HN 0.544 nan 8.270 nan 0.000 0.415 358 K N 4.286 124.721 120.400 0.059 0.000 2.162 358 K HA -0.235 4.084 4.320 -0.000 0.000 0.219 358 K C -0.702 175.884 176.600 -0.024 0.000 1.038 358 K CA 2.449 58.743 56.287 0.013 0.000 0.946 358 K CB -1.711 30.785 32.500 -0.006 0.000 0.783 358 K HN 0.632 nan 8.250 nan 0.000 0.470 359 P HA -0.044 nan 4.420 nan 0.000 0.215 359 P C 1.487 178.652 177.300 -0.225 0.000 1.160 359 P CA 1.071 64.032 63.100 -0.232 0.000 0.869 359 P CB -0.195 31.276 31.700 -0.381 0.000 0.782 360 F N 0.693 120.668 119.950 0.041 0.000 2.641 360 F HA 0.098 4.625 4.527 -0.001 0.000 0.298 360 F C 2.487 178.373 175.800 0.144 0.000 1.146 360 F CA 1.057 59.181 58.000 0.207 0.000 1.464 360 F CB -1.347 37.739 39.000 0.144 0.000 1.101 360 F HN -0.012 nan 8.300 nan 0.000 0.585 361 G N 0.325 109.234 108.800 0.181 0.000 2.448 361 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.218 361 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.218 361 G C 0.635 175.590 174.900 0.091 0.000 1.135 361 G CA 0.987 46.149 45.100 0.103 0.000 0.784 361 G HN 0.475 nan 8.290 nan 0.000 0.543 362 D N -1.449 118.976 120.400 0.041 0.000 2.538 362 D HA 0.202 4.842 4.640 -0.000 0.000 0.231 362 D C 1.131 177.452 176.300 0.034 0.000 1.229 362 D CA -0.709 53.305 54.000 0.023 0.000 0.828 362 D CB -0.150 40.620 40.800 -0.049 0.000 1.035 362 D HN 0.125 nan 8.370 nan 0.000 0.495 363 F N 0.793 120.778 119.950 0.058 0.000 2.186 363 F HA 0.059 4.586 4.527 -0.001 0.000 0.299 363 F C 1.949 177.816 175.800 0.111 0.000 1.090 363 F CA 1.058 59.104 58.000 0.078 0.000 1.307 363 F CB 0.082 39.172 39.000 0.150 0.000 1.019 363 F HN 0.006 nan 8.300 nan 0.000 0.489 364 M N -1.315 118.491 119.600 0.344 0.000 2.516 364 M HA 0.016 4.496 4.480 -0.000 0.000 0.259 364 M C 1.881 178.341 176.300 0.266 0.000 1.146 364 M CA 0.555 56.001 55.300 0.242 0.000 1.122 364 M CB -0.622 32.136 32.600 0.263 0.000 1.341 364 M HN 0.001 nan 8.290 nan 0.000 0.478 365 E N 1.858 122.224 120.200 0.277 0.000 2.070 365 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 365 E C -0.937 175.792 176.600 0.215 0.000 1.004 365 E CA 1.837 58.404 56.400 0.278 0.000 0.805 365 E CB -1.130 28.662 29.700 0.152 0.000 0.744 365 E HN 0.247 nan 8.360 nan 0.000 0.451 366 P HA -0.103 nan 4.420 nan 0.000 0.230 366 P C 0.389 177.725 177.300 0.061 0.000 1.158 366 P CA 1.223 64.367 63.100 0.074 0.000 0.769 366 P CB 0.108 31.817 31.700 0.015 0.000 0.807 367 K N -1.539 118.876 120.400 0.025 0.000 2.242 367 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 367 K C 1.872 178.497 176.600 0.041 0.000 1.050 367 K CA 0.658 56.918 56.287 -0.046 0.000 0.981 367 K CB -0.310 32.060 32.500 -0.217 0.000 0.795 367 K HN 0.022 nan 8.250 nan 0.000 0.477 368 F N 2.378 122.388 119.950 0.101 0.000 2.186 368 F HA -0.088 4.439 4.527 -0.001 0.000 0.299 368 F C 2.017 177.874 175.800 0.096 0.000 1.090 368 F CA 1.254 59.311 58.000 0.095 0.000 1.307 368 F CB -0.111 38.934 39.000 0.075 0.000 1.019 368 F HN 0.046 nan 8.300 nan 0.000 0.489 369 E N -0.851 119.521 120.200 0.286 0.000 2.153 369 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 369 E C 1.982 178.705 176.600 0.205 0.000 0.988 369 E CA 1.166 57.687 56.400 0.202 0.000 0.811 369 E CB -0.353 29.444 29.700 0.161 0.000 0.746 369 E HN 0.417 nan 8.360 nan 0.000 0.466 370 F N 1.469 121.463 119.950 0.073 0.000 2.128 370 F HA -0.004 4.523 4.527 -0.000 0.000 0.295 370 F C 2.192 178.064 175.800 0.120 0.000 1.100 370 F CA 1.202 59.241 58.000 0.066 0.000 1.260 370 F CB -0.500 38.497 39.000 -0.006 0.000 1.009 370 F HN -0.079 nan 8.300 nan 0.000 0.476 371 A N 0.252 123.060 122.820 -0.021 0.000 1.883 371 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 371 A C 2.367 179.942 177.584 -0.016 0.000 1.186 371 A CA 2.197 54.193 52.037 -0.069 0.000 0.624 371 A CB -1.510 17.536 19.000 0.078 0.000 0.822 371 A HN 0.299 nan 8.150 nan 0.000 0.444 372 V N 1.204 121.152 119.914 0.057 0.000 2.332 372 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 372 V C 2.679 178.771 176.094 -0.003 0.000 1.055 372 V CA 2.599 64.930 62.300 0.052 0.000 1.038 372 V CB -0.684 31.187 31.823 0.081 0.000 0.651 372 V HN 0.886 nan 8.190 nan 0.000 0.450 373 K N -0.929 119.456 120.400 -0.025 0.000 2.137 373 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 373 K C 2.247 178.782 176.600 -0.109 0.000 1.052 373 K CA 1.523 57.783 56.287 -0.045 0.000 0.961 373 K CB -0.563 31.937 32.500 0.000 0.000 0.741 373 K HN 0.351 nan 8.250 nan 0.000 0.452 374 F N 3.107 122.820 119.950 -0.395 0.000 2.186 374 F HA -0.048 4.479 4.527 0.000 0.000 0.299 374 F C 1.543 177.172 175.800 -0.285 0.000 1.090 374 F CA 1.243 58.959 58.000 -0.472 0.000 1.307 374 F CB -0.121 38.296 39.000 -0.972 0.000 1.019 374 F HN 0.045 nan 8.300 nan 0.000 0.489 375 N N 0.557 119.201 118.700 -0.094 0.000 2.459 375 N HA -0.044 4.695 4.740 -0.000 0.000 0.181 375 N C 1.828 177.252 175.510 -0.143 0.000 1.046 375 N CA 0.953 53.948 53.050 -0.092 0.000 0.904 375 N CB -0.494 37.999 38.487 0.010 0.000 0.964 375 N HN 0.374 nan 8.380 nan 0.000 0.444 376 A N 0.547 123.278 122.820 -0.148 0.000 2.121 376 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 376 A C 2.086 179.562 177.584 -0.180 0.000 1.154 376 A CA 0.514 52.476 52.037 -0.125 0.000 0.679 376 A CB -0.443 18.501 19.000 -0.093 0.000 0.795 376 A HN 0.216 nan 8.150 nan 0.000 0.458 377 L N -0.961 120.080 121.223 -0.303 0.000 2.376 377 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 377 L C 0.242 176.927 176.870 -0.308 0.000 1.133 377 L CA 0.668 55.291 54.840 -0.362 0.000 0.816 377 L CB -0.635 41.074 42.059 -0.582 0.000 0.933 377 L HN 0.491 nan 8.230 nan 0.000 0.449 378 E N 0.675 120.736 120.200 -0.232 0.000 2.320 378 E HA -0.209 4.140 4.350 -0.000 0.000 0.234 378 E C -0.343 176.206 176.600 -0.086 0.000 1.183 378 E CA 0.017 56.348 56.400 -0.115 0.000 0.713 378 E CB -1.733 27.945 29.700 -0.037 0.000 1.226 378 E HN 0.449 nan 8.360 nan 0.000 0.382 379 L N 0.965 122.076 121.223 -0.186 0.000 2.439 379 L HA 0.350 4.690 4.340 -0.000 0.000 0.261 379 L C 0.872 177.733 176.870 -0.014 0.000 1.153 379 L CA -0.424 54.339 54.840 -0.128 0.000 0.808 379 L CB 0.439 42.358 42.059 -0.234 0.000 1.126 379 L HN 0.139 nan 8.230 nan 0.000 0.460 380 D N -1.702 118.708 120.400 0.016 0.000 2.525 380 D HA 0.163 4.802 4.640 -0.000 0.000 0.249 380 D C 0.208 176.476 176.300 -0.054 0.000 1.072 380 D CA -0.668 53.330 54.000 -0.003 0.000 1.067 380 D CB 0.704 41.491 40.800 -0.022 0.000 1.282 380 D HN 0.339 nan 8.370 nan 0.000 0.587 381 D N -0.412 119.969 120.400 -0.032 0.000 2.133 381 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 381 D C 1.921 177.985 176.300 -0.393 0.000 0.997 381 D CA 2.195 56.122 54.000 -0.122 0.000 0.840 381 D CB -0.257 40.715 40.800 0.286 0.000 0.947 381 D HN 0.508 nan 8.370 nan 0.000 0.452 382 S N 0.658 116.022 115.700 -0.560 0.000 2.399 382 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 382 S C 1.469 175.885 174.600 -0.306 0.000 1.022 382 S CA 0.974 58.717 58.200 -0.761 0.000 0.983 382 S CB 0.001 62.600 63.200 -1.002 0.000 0.803 382 S HN 0.091 nan 8.310 nan 0.000 0.480 383 D N 1.934 122.219 120.400 -0.192 0.000 2.120 383 D HA 0.082 4.721 4.640 -0.000 0.000 0.202 383 D C 2.091 178.387 176.300 -0.008 0.000 0.972 383 D CA 0.910 54.874 54.000 -0.060 0.000 0.837 383 D CB -0.468 40.318 40.800 -0.024 0.000 0.989 383 D HN 0.362 nan 8.370 nan 0.000 0.469 384 L N 1.150 122.342 121.223 -0.053 0.000 2.079 384 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 384 L C 2.586 179.445 176.870 -0.019 0.000 1.081 384 L CA 1.092 55.962 54.840 0.049 0.000 0.752 384 L CB -0.439 41.639 42.059 0.031 0.000 0.896 384 L HN -0.022 nan 8.230 nan 0.000 0.433 385 A N 0.281 122.915 122.820 -0.311 0.000 1.933 385 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 385 A C 2.169 179.854 177.584 0.169 0.000 1.175 385 A CA 1.628 53.572 52.037 -0.156 0.000 0.628 385 A CB -0.598 18.310 19.000 -0.154 0.000 0.814 385 A HN 0.423 nan 8.150 nan 0.000 0.444 386 I N -2.261 118.400 120.570 0.151 0.000 2.500 386 I HA -0.107 4.063 4.170 -0.000 0.000 0.252 386 I C 2.282 178.555 176.117 0.260 0.000 1.142 386 I CA 0.879 62.303 61.300 0.207 0.000 1.451 386 I CB -0.325 37.772 38.000 0.161 0.000 1.093 386 I HN 0.380 nan 8.210 nan 0.000 0.430 387 F N 2.114 122.139 119.950 0.125 0.000 2.146 387 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 387 F C 2.315 178.210 175.800 0.158 0.000 1.096 387 F CA 1.447 59.537 58.000 0.149 0.000 1.275 387 F CB -0.131 38.965 39.000 0.160 0.000 1.008 387 F HN -0.125 nan 8.300 nan 0.000 0.480 388 I N 0.734 121.345 120.570 0.068 0.000 2.286 388 I HA -0.246 3.923 4.170 -0.000 0.000 0.248 388 I C 2.685 178.862 176.117 0.100 0.000 1.115 388 I CA 1.422 62.728 61.300 0.011 0.000 1.392 388 I CB -2.143 35.928 38.000 0.119 0.000 1.065 388 I HN 0.235 nan 8.210 nan 0.000 0.418 389 A N 0.277 123.234 122.820 0.228 0.000 1.930 389 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 389 A C 2.545 180.172 177.584 0.071 0.000 1.175 389 A CA 1.279 53.421 52.037 0.176 0.000 0.627 389 A CB -0.797 18.320 19.000 0.195 0.000 0.815 389 A HN 0.233 nan 8.150 nan 0.000 0.443 390 V N 0.197 120.137 119.914 0.043 0.000 2.427 390 V HA -0.240 3.879 4.120 -0.000 0.000 0.248 390 V C 2.390 178.452 176.094 -0.053 0.000 1.051 390 V CA 1.885 64.200 62.300 0.024 0.000 1.048 390 V CB -0.566 31.303 31.823 0.077 0.000 0.666 390 V HN 0.574 nan 8.190 nan 0.000 0.456 391 I N -0.410 120.049 120.570 -0.185 0.000 2.179 391 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 391 I C 2.246 178.333 176.117 -0.050 0.000 1.088 391 I CA 1.781 62.974 61.300 -0.178 0.000 1.357 391 I CB -0.279 37.542 38.000 -0.297 0.000 1.051 391 I HN 0.245 nan 8.210 nan 0.000 0.409 392 I N 0.292 120.853 120.570 -0.015 0.000 2.142 392 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 392 I C 1.274 177.446 176.117 0.092 0.000 1.078 392 I CA 1.003 62.327 61.300 0.039 0.000 1.343 392 I CB -0.234 37.768 38.000 0.003 0.000 1.046 392 I HN 0.137 nan 8.210 nan 0.000 0.405 393 L N 1.710 122.987 121.223 0.090 0.000 2.650 393 L HA 0.075 4.414 4.340 -0.000 0.000 0.239 393 L C 1.517 178.425 176.870 0.062 0.000 1.412 393 L CA 0.492 55.395 54.840 0.106 0.000 1.219 393 L CB -0.974 41.151 42.059 0.111 0.000 1.534 393 L HN 0.214 nan 8.230 nan 0.000 0.430 394 S N 0.887 116.615 115.700 0.046 0.000 2.355 394 S HA 0.069 4.539 4.470 -0.000 0.000 0.210 394 S C 1.659 176.265 174.600 0.010 0.000 1.035 394 S CA 1.300 59.512 58.200 0.020 0.000 1.011 394 S CB 0.046 63.249 63.200 0.005 0.000 1.000 394 S HN 0.743 nan 8.310 nan 0.000 0.423 395 G N 0.378 109.173 108.800 -0.009 0.000 2.201 395 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.212 395 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.212 395 G C -0.040 174.835 174.900 -0.042 0.000 0.994 395 G CA 0.363 45.451 45.100 -0.020 0.000 0.644 395 G HN 0.476 nan 8.290 nan 0.000 0.508 396 D N 0.577 120.945 120.400 -0.053 0.000 2.501 396 D HA 0.260 4.899 4.640 -0.000 0.000 0.226 396 D C 0.995 177.216 176.300 -0.133 0.000 1.198 396 D CA -0.292 53.667 54.000 -0.069 0.000 0.830 396 D CB 0.294 41.069 40.800 -0.042 0.000 1.014 396 D HN 0.201 nan 8.370 nan 0.000 0.496 397 R N 1.214 121.603 120.500 -0.186 0.000 2.390 397 R HA 0.320 4.659 4.340 -0.000 0.000 0.291 397 R C -2.423 173.634 176.300 -0.405 0.000 1.070 397 R CA -2.058 53.801 56.100 -0.402 0.000 1.014 397 R CB -0.390 29.676 30.300 -0.391 0.000 1.007 397 R HN -0.039 nan 8.270 nan 0.000 0.466 398 P HA 0.050 nan 4.420 nan 0.000 0.263 398 P C 0.704 177.901 177.300 -0.172 0.000 1.195 398 P CA 0.859 63.792 63.100 -0.278 0.000 0.762 398 P CB 0.514 32.103 31.700 -0.186 0.000 0.799 399 G N 2.441 111.192 108.800 -0.082 0.000 2.232 399 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 399 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 399 G C 0.086 174.965 174.900 -0.034 0.000 0.996 399 G CA -0.521 44.560 45.100 -0.032 0.000 0.626 399 G HN 0.468 nan 8.290 nan 0.000 0.509 400 L N 1.482 122.671 121.223 -0.058 0.000 2.615 400 L HA 0.106 4.445 4.340 -0.000 0.000 0.284 400 L C 2.150 178.999 176.870 -0.035 0.000 1.237 400 L CA -0.018 54.794 54.840 -0.046 0.000 0.905 400 L CB 0.343 42.368 42.059 -0.055 0.000 1.149 400 L HN 0.207 nan 8.230 nan 0.000 0.499 401 L N 2.704 123.908 121.223 -0.031 0.000 2.068 401 L HA -0.024 4.316 4.340 -0.000 0.000 0.204 401 L C 0.357 177.210 176.870 -0.028 0.000 1.076 401 L CA 1.105 55.929 54.840 -0.027 0.000 0.753 401 L CB -0.156 41.888 42.059 -0.026 0.000 0.910 401 L HN 0.686 nan 8.230 nan 0.000 0.439 402 N N -1.118 117.562 118.700 -0.034 0.000 2.479 402 N HA 0.254 4.993 4.740 -0.000 0.000 0.261 402 N C 0.310 175.801 175.510 -0.032 0.000 0.979 402 N CA -0.286 52.746 53.050 -0.031 0.000 0.930 402 N CB 2.471 40.937 38.487 -0.035 0.000 1.172 402 N HN -0.211 nan 8.380 nan 0.000 0.499 403 V N 2.011 121.910 119.914 -0.025 0.000 2.492 403 V HA -0.057 4.062 4.120 -0.000 0.000 0.241 403 V C 2.326 178.412 176.094 -0.013 0.000 1.041 403 V CA 0.988 63.275 62.300 -0.021 0.000 1.057 403 V CB -0.252 31.559 31.823 -0.020 0.000 0.711 403 V HN 0.681 nan 8.190 nan 0.000 0.468 404 K N 0.725 121.118 120.400 -0.011 0.000 2.044 404 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 404 K C -0.058 176.539 176.600 -0.005 0.000 1.049 404 K CA 2.238 58.522 56.287 -0.005 0.000 0.927 404 K CB -1.279 31.218 32.500 -0.005 0.000 0.713 404 K HN 0.416 nan 8.250 nan 0.000 0.443 405 P HA -0.127 nan 4.420 nan 0.000 0.220 405 P C 1.583 178.878 177.300 -0.007 0.000 1.148 405 P CA 1.236 64.329 63.100 -0.013 0.000 0.803 405 P CB -0.069 31.616 31.700 -0.026 0.000 0.782 406 I N 0.154 120.719 120.570 -0.008 0.000 2.406 406 I HA -0.121 4.049 4.170 -0.000 0.000 0.249 406 I C 2.374 178.504 176.117 0.022 0.000 1.122 406 I CA 1.156 62.459 61.300 0.006 0.000 1.431 406 I CB -0.535 37.465 38.000 -0.001 0.000 1.087 406 I HN -0.050 nan 8.210 nan 0.000 0.424 407 E N 0.803 121.012 120.200 0.016 0.000 2.208 407 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 407 E C 1.442 178.060 176.600 0.030 0.000 0.988 407 E CA 0.866 57.280 56.400 0.024 0.000 0.828 407 E CB -0.018 29.693 29.700 0.017 0.000 0.763 407 E HN 0.452 nan 8.360 nan 0.000 0.478 408 D N 0.881 121.295 120.400 0.023 0.000 2.144 408 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 408 D C 2.001 178.321 176.300 0.033 0.000 0.978 408 D CA 0.823 54.837 54.000 0.025 0.000 0.833 408 D CB -0.019 40.790 40.800 0.016 0.000 0.961 408 D HN 0.218 nan 8.370 nan 0.000 0.470 409 I N 0.668 121.260 120.570 0.037 0.000 2.233 409 I HA -0.225 3.944 4.170 -0.000 0.000 0.243 409 I C 2.626 178.781 176.117 0.062 0.000 1.093 409 I CA 0.831 62.161 61.300 0.050 0.000 1.380 409 I CB -0.233 37.803 38.000 0.060 0.000 1.067 409 I HN -0.039 nan 8.210 nan 0.000 0.413 410 Q N 0.793 120.631 119.800 0.064 0.000 2.170 410 Q HA -0.234 4.106 4.340 -0.000 0.000 0.203 410 Q C 1.573 177.622 176.000 0.083 0.000 0.976 410 Q CA 1.565 57.413 55.803 0.075 0.000 0.858 410 Q CB 0.084 28.863 28.738 0.067 0.000 0.907 410 Q HN 0.466 nan 8.270 nan 0.000 0.433 411 D N 0.091 120.533 120.400 0.070 0.000 2.144 411 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 411 D C 1.531 177.873 176.300 0.071 0.000 0.984 411 D CA 0.900 54.945 54.000 0.074 0.000 0.834 411 D CB -0.284 40.549 40.800 0.057 0.000 0.955 411 D HN 0.245 nan 8.370 nan 0.000 0.465 412 N N 0.479 119.215 118.700 0.060 0.000 2.058 412 N HA -0.076 4.664 4.740 -0.000 0.000 0.191 412 N C 1.981 177.531 175.510 0.066 0.000 1.037 412 N CA 0.739 53.821 53.050 0.053 0.000 0.848 412 N CB -0.284 38.231 38.487 0.047 0.000 1.021 412 N HN 0.097 nan 8.380 nan 0.000 0.422 413 L N 0.108 121.381 121.223 0.083 0.000 2.012 413 L HA -0.163 4.176 4.340 -0.000 0.000 0.210 413 L C 2.253 179.195 176.870 0.120 0.000 1.073 413 L CA 0.865 55.767 54.840 0.103 0.000 0.748 413 L CB -0.567 41.559 42.059 0.112 0.000 0.891 413 L HN 0.227 nan 8.230 nan 0.000 0.431 414 L N -0.753 120.556 121.223 0.143 0.000 2.079 414 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 414 L C 2.747 179.674 176.870 0.095 0.000 1.081 414 L CA 1.324 56.291 54.840 0.212 0.000 0.752 414 L CB -0.455 41.755 42.059 0.252 0.000 0.896 414 L HN 0.360 nan 8.230 nan 0.000 0.433 415 Q N -0.657 119.170 119.800 0.046 0.000 2.050 415 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 415 Q C 2.462 178.426 176.000 -0.059 0.000 0.980 415 Q CA 1.654 57.441 55.803 -0.027 0.000 0.840 415 Q CB -0.231 28.508 28.738 0.002 0.000 0.898 415 Q HN 0.576 nan 8.270 nan 0.000 0.424 416 A N 0.763 123.582 122.820 -0.003 0.000 1.908 416 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 416 A C 2.019 179.594 177.584 -0.015 0.000 1.181 416 A CA 1.376 53.416 52.037 0.004 0.000 0.627 416 A CB -0.738 18.291 19.000 0.050 0.000 0.818 416 A HN 0.390 nan 8.150 nan 0.000 0.445 417 L N 0.090 121.321 121.223 0.014 0.000 2.083 417 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 417 L C 2.270 179.045 176.870 -0.158 0.000 1.083 417 L CA 2.707 57.564 54.840 0.029 0.000 0.752 417 L CB -0.588 41.595 42.059 0.206 0.000 0.899 417 L HN 0.630 nan 8.230 nan 0.000 0.433 418 E N -0.852 119.081 120.200 -0.445 0.000 2.051 418 E HA -0.267 4.083 4.350 -0.000 0.000 0.192 418 E C 2.178 178.568 176.600 -0.351 0.000 0.991 418 E CA 1.513 57.439 56.400 -0.790 0.000 0.799 418 E CB -0.269 28.840 29.700 -0.986 0.000 0.748 418 E HN 0.425 nan 8.360 nan 0.000 0.449 419 L N 1.337 122.432 121.223 -0.213 0.000 2.017 419 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 419 L C 2.512 179.335 176.870 -0.078 0.000 1.073 419 L CA 2.164 56.933 54.840 -0.117 0.000 0.745 419 L CB -0.888 41.125 42.059 -0.077 0.000 0.894 419 L HN 0.210 nan 8.230 nan 0.000 0.432 420 Q N -0.424 119.338 119.800 -0.063 0.000 2.112 420 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 420 Q C 2.074 178.074 176.000 -0.001 0.000 0.987 420 Q CA 2.263 58.047 55.803 -0.032 0.000 0.858 420 Q CB -0.531 28.197 28.738 -0.017 0.000 0.905 420 Q HN 0.622 nan 8.270 nan 0.000 0.420 421 L N -0.264 120.957 121.223 -0.003 0.000 2.072 421 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 421 L C 2.435 179.346 176.870 0.069 0.000 1.079 421 L CA 1.365 56.245 54.840 0.066 0.000 0.752 421 L CB -0.399 41.674 42.059 0.023 0.000 0.906 421 L HN 0.173 nan 8.230 nan 0.000 0.436 422 K N 0.112 120.509 120.400 -0.005 0.000 2.097 422 K HA -0.113 4.206 4.320 -0.000 0.000 0.205 422 K C 2.111 178.709 176.600 -0.004 0.000 1.050 422 K CA 1.080 57.366 56.287 -0.002 0.000 0.938 422 K CB -0.126 32.355 32.500 -0.033 0.000 0.718 422 K HN 0.269 nan 8.250 nan 0.000 0.442 423 L N 0.812 122.022 121.223 -0.021 0.000 2.044 423 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 423 L C 2.148 178.981 176.870 -0.061 0.000 1.075 423 L CA 1.036 55.854 54.840 -0.036 0.000 0.747 423 L CB -0.314 41.721 42.059 -0.040 0.000 0.903 423 L HN 0.178 nan 8.230 nan 0.000 0.435 424 N N -1.314 117.346 118.700 -0.067 0.000 2.446 424 N HA -0.090 4.649 4.740 -0.000 0.000 0.179 424 N C 0.461 175.718 175.510 -0.421 0.000 1.054 424 N CA 0.770 53.697 53.050 -0.204 0.000 0.905 424 N CB 0.310 38.692 38.487 -0.174 0.000 0.973 424 N HN 0.287 nan 8.380 nan 0.000 0.448 425 H N -1.425 117.613 119.070 -0.054 0.000 2.616 425 H HA 0.235 4.790 4.556 -0.001 0.000 0.229 425 H C -1.937 173.368 175.328 -0.038 0.000 1.418 425 H CA -1.192 54.827 56.048 -0.049 0.000 1.248 425 H CB 1.390 31.118 29.762 -0.056 0.000 1.822 425 H HN 0.179 nan 8.280 nan 0.000 0.522 426 P HA -0.213 nan 4.420 nan 0.000 0.217 426 P C 1.501 178.812 177.300 0.019 0.000 1.148 426 P CA 1.420 64.527 63.100 0.012 0.000 0.834 426 P CB 0.341 32.034 31.700 -0.012 0.000 0.783 427 E N -0.863 119.350 120.200 0.022 0.000 2.368 427 E HA 0.101 4.450 4.350 -0.000 0.000 0.188 427 E C -0.396 176.218 176.600 0.024 0.000 1.061 427 E CA -0.031 56.379 56.400 0.017 0.000 0.933 427 E CB -0.628 29.076 29.700 0.008 0.000 1.091 427 E HN -0.055 nan 8.360 nan 0.000 0.458 428 S N 0.747 116.469 115.700 0.036 0.000 2.532 428 S HA 0.205 4.675 4.470 -0.000 0.000 0.256 428 S C -0.610 173.995 174.600 0.009 0.000 1.298 428 S CA -0.517 57.693 58.200 0.017 0.000 1.166 428 S CB 0.888 64.094 63.200 0.010 0.000 1.022 428 S HN 0.267 nan 8.310 nan 0.000 0.480 429 S N 2.689 118.392 115.700 0.005 0.000 2.515 429 S HA 0.125 4.595 4.470 -0.000 0.000 0.285 429 S C 0.582 175.187 174.600 0.009 0.000 1.265 429 S CA 0.374 58.580 58.200 0.010 0.000 1.079 429 S CB 0.024 63.228 63.200 0.007 0.000 0.877 429 S HN 0.662 nan 8.310 nan 0.000 0.493 430 Q N 1.900 121.718 119.800 0.030 0.000 2.503 430 Q HA -0.171 4.169 4.340 -0.000 0.000 0.267 430 Q C 0.400 176.411 176.000 0.018 0.000 1.030 430 Q CA 0.842 56.668 55.803 0.037 0.000 1.041 430 Q CB -2.097 26.649 28.738 0.014 0.000 1.406 430 Q HN 0.749 nan 8.270 nan 0.000 0.524 431 L N -0.857 120.373 121.223 0.011 0.000 2.083 431 L HA -0.039 4.300 4.340 -0.000 0.000 0.209 431 L C 1.649 178.530 176.870 0.018 0.000 1.083 431 L CA 2.276 57.087 54.840 -0.049 0.000 0.752 431 L CB -0.496 41.493 42.059 -0.116 0.000 0.899 431 L HN 0.453 nan 8.230 nan 0.000 0.433 432 F N 0.696 120.603 119.950 -0.072 0.000 2.069 432 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 432 F C 2.332 178.121 175.800 -0.018 0.000 1.113 432 F CA 1.707 59.685 58.000 -0.038 0.000 1.214 432 F CB -1.036 37.960 39.000 -0.006 0.000 0.978 432 F HN 0.154 nan 8.300 nan 0.000 0.474 433 A N 0.526 123.270 122.820 -0.127 0.000 1.933 433 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 433 A C 2.270 179.766 177.584 -0.147 0.000 1.175 433 A CA 1.640 53.541 52.037 -0.227 0.000 0.628 433 A CB -0.633 18.310 19.000 -0.094 0.000 0.814 433 A HN 0.418 nan 8.150 nan 0.000 0.444 434 K N -0.786 119.558 120.400 -0.093 0.000 2.148 434 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 434 K C 1.882 178.423 176.600 -0.097 0.000 1.050 434 K CA 1.245 57.482 56.287 -0.083 0.000 0.942 434 K CB -0.432 32.014 32.500 -0.090 0.000 0.724 434 K HN 0.462 nan 8.250 nan 0.000 0.446 435 L N 1.429 122.568 121.223 -0.140 0.000 2.044 435 L HA -0.075 4.265 4.340 -0.000 0.000 0.205 435 L C 2.028 178.873 176.870 -0.042 0.000 1.075 435 L CA 1.331 56.059 54.840 -0.186 0.000 0.747 435 L CB -0.473 41.416 42.059 -0.283 0.000 0.903 435 L HN 0.027 nan 8.230 nan 0.000 0.435 436 L N -0.640 120.556 121.223 -0.046 0.000 2.079 436 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 436 L C 2.590 179.505 176.870 0.076 0.000 1.081 436 L CA 1.409 56.272 54.840 0.038 0.000 0.752 436 L CB -0.751 41.208 42.059 -0.166 0.000 0.896 436 L HN 0.421 nan 8.230 nan 0.000 0.433 437 Q N -0.295 119.522 119.800 0.028 0.000 2.364 437 Q HA -0.138 4.202 4.340 -0.000 0.000 0.207 437 Q C 1.899 177.975 176.000 0.127 0.000 0.970 437 Q CA 0.620 56.456 55.803 0.055 0.000 0.888 437 Q CB -0.019 28.734 28.738 0.024 0.000 0.951 437 Q HN 0.332 nan 8.270 nan 0.000 0.469 438 K N 0.575 121.089 120.400 0.190 0.000 2.362 438 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 438 K C 1.687 178.489 176.600 0.336 0.000 1.046 438 K CA 0.759 57.247 56.287 0.336 0.000 0.952 438 K CB -0.036 32.759 32.500 0.491 0.000 0.753 438 K HN 0.341 nan 8.250 nan 0.000 0.466 439 M N -0.238 119.534 119.600 0.286 0.000 2.374 439 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 439 M C 2.120 178.489 176.300 0.114 0.000 1.067 439 M CA 1.236 56.666 55.300 0.216 0.000 1.103 439 M CB -0.284 32.429 32.600 0.189 0.000 1.402 439 M HN 0.015 nan 8.290 nan 0.000 0.444 440 T N 0.075 114.694 114.554 0.108 0.000 2.857 440 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 440 T C 1.373 176.104 174.700 0.051 0.000 1.048 440 T CA 1.332 63.473 62.100 0.069 0.000 1.139 440 T CB -0.150 68.757 68.868 0.065 0.000 0.874 440 T HN 0.368 nan 8.240 nan 0.000 0.455 441 D N 0.957 121.407 120.400 0.082 0.000 2.117 441 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 441 D C 2.188 178.392 176.300 -0.159 0.000 0.987 441 D CA 0.960 54.986 54.000 0.044 0.000 0.829 441 D CB -0.162 40.787 40.800 0.248 0.000 0.961 441 D HN 0.398 nan 8.370 nan 0.000 0.460 442 L N 0.861 121.948 121.223 -0.226 0.000 2.083 442 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 442 L C 2.720 179.525 176.870 -0.108 0.000 1.083 442 L CA 0.929 55.582 54.840 -0.312 0.000 0.752 442 L CB -0.278 41.668 42.059 -0.187 0.000 0.899 442 L HN -0.052 nan 8.230 nan 0.000 0.433 443 R N 0.095 120.575 120.500 -0.033 0.000 2.082 443 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 443 R C 2.228 178.531 176.300 0.006 0.000 1.136 443 R CA 1.343 57.451 56.100 0.013 0.000 0.935 443 R CB -0.774 29.543 30.300 0.028 0.000 0.842 443 R HN 0.478 nan 8.270 nan 0.000 0.430 444 Q N 0.440 120.232 119.800 -0.014 0.000 2.181 444 Q HA -0.099 4.240 4.340 -0.000 0.000 0.205 444 Q C 2.313 178.293 176.000 -0.034 0.000 0.980 444 Q CA 1.186 56.981 55.803 -0.014 0.000 0.862 444 Q CB -0.368 28.364 28.738 -0.010 0.000 0.905 444 Q HN 0.454 nan 8.270 nan 0.000 0.429 445 I N 0.062 120.579 120.570 -0.088 0.000 2.202 445 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 445 I C 2.324 178.424 176.117 -0.029 0.000 1.091 445 I CA 0.760 61.972 61.300 -0.147 0.000 1.368 445 I CB -0.424 37.359 38.000 -0.360 0.000 1.058 445 I HN -0.039 nan 8.210 nan 0.000 0.410 446 V N 0.590 120.554 119.914 0.083 0.000 2.287 446 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 446 V C 2.522 178.702 176.094 0.144 0.000 1.053 446 V CA 2.561 64.983 62.300 0.203 0.000 1.027 446 V CB -1.098 30.819 31.823 0.156 0.000 0.646 446 V HN 0.476 nan 8.190 nan 0.000 0.447 447 T N -0.222 114.376 114.554 0.073 0.000 2.652 447 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 447 T C 1.813 176.524 174.700 0.019 0.000 1.039 447 T CA 1.857 63.981 62.100 0.040 0.000 1.153 447 T CB -0.296 68.585 68.868 0.021 0.000 0.863 447 T HN 0.637 nan 8.240 nan 0.000 0.428 448 E N -0.108 120.097 120.200 0.008 0.000 2.110 448 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 448 E C 2.090 178.674 176.600 -0.027 0.000 0.988 448 E CA 1.169 57.550 56.400 -0.032 0.000 0.804 448 E CB -0.239 29.435 29.700 -0.043 0.000 0.745 448 E HN 0.604 nan 8.360 nan 0.000 0.458 449 H N 0.909 119.970 119.070 -0.014 0.000 2.293 449 H HA -0.113 4.442 4.556 -0.000 0.000 0.300 449 H C 2.080 177.417 175.328 0.015 0.000 1.082 449 H CA 1.892 57.994 56.048 0.091 0.000 1.308 449 H CB -0.152 29.739 29.762 0.215 0.000 1.375 449 H HN -0.083 nan 8.280 nan 0.000 0.495 450 V N 1.398 121.324 119.914 0.019 0.000 2.255 450 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 450 V C 2.397 178.375 176.094 -0.193 0.000 1.051 450 V CA 2.369 64.559 62.300 -0.183 0.000 1.018 450 V CB -0.831 30.930 31.823 -0.102 0.000 0.641 450 V HN 0.729 nan 8.190 nan 0.000 0.445 451 Q N -0.401 119.317 119.800 -0.136 0.000 2.437 451 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 451 Q C 2.065 177.941 176.000 -0.207 0.000 0.972 451 Q CA 1.398 57.114 55.803 -0.145 0.000 0.903 451 Q CB -0.258 28.415 28.738 -0.108 0.000 0.967 451 Q HN 0.598 nan 8.270 nan 0.000 0.486 452 L N -0.244 120.810 121.223 -0.281 0.000 2.249 452 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 452 L C 1.663 178.325 176.870 -0.346 0.000 1.090 452 L CA 0.197 54.769 54.840 -0.446 0.000 0.802 452 L CB 0.129 41.712 42.059 -0.793 0.000 0.947 452 L HN 0.261 nan 8.230 nan 0.000 0.453 453 L N -0.313 120.779 121.223 -0.218 0.000 2.056 453 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 453 L C 2.672 179.457 176.870 -0.141 0.000 1.078 453 L CA 1.534 56.303 54.840 -0.118 0.000 0.749 453 L CB -0.785 41.144 42.059 -0.218 0.000 0.901 453 L HN 0.259 nan 8.230 nan 0.000 0.433 454 Q N -0.719 118.988 119.800 -0.156 0.000 2.135 454 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 454 Q C 2.395 178.322 176.000 -0.123 0.000 0.981 454 Q CA 1.493 57.225 55.803 -0.119 0.000 0.856 454 Q CB -0.792 27.882 28.738 -0.107 0.000 0.902 454 Q HN 0.393 nan 8.270 nan 0.000 0.425 455 V N 0.791 120.606 119.914 -0.164 0.000 2.270 455 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 455 V C 2.253 178.241 176.094 -0.177 0.000 1.043 455 V CA 1.335 63.531 62.300 -0.172 0.000 1.014 455 V CB -0.505 31.184 31.823 -0.223 0.000 0.645 455 V HN 0.164 nan 8.190 nan 0.000 0.447 456 I N 0.308 120.745 120.570 -0.222 0.000 2.163 456 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 456 I C 2.345 178.384 176.117 -0.130 0.000 1.085 456 I CA 1.528 62.686 61.300 -0.236 0.000 1.347 456 I CB -0.740 37.067 38.000 -0.321 0.000 1.044 456 I HN 0.233 nan 8.210 nan 0.000 0.408 457 K N 0.962 121.304 120.400 -0.097 0.000 2.442 457 K HA -0.161 4.159 4.320 -0.000 0.000 0.200 457 K C 1.643 178.218 176.600 -0.041 0.000 1.045 457 K CA 1.606 57.865 56.287 -0.047 0.000 0.937 457 K CB -0.098 32.381 32.500 -0.034 0.000 0.757 457 K HN 0.318 nan 8.250 nan 0.000 0.474 458 K N -1.790 118.575 120.400 -0.059 0.000 2.399 458 K HA 0.074 4.393 4.320 -0.000 0.000 0.196 458 K C 1.171 177.746 176.600 -0.042 0.000 1.103 458 K CA 0.923 57.182 56.287 -0.046 0.000 0.986 458 K CB 0.873 33.341 32.500 -0.053 0.000 0.952 458 K HN 0.292 nan 8.250 nan 0.000 0.541 459 T N -1.897 112.623 114.554 -0.055 0.000 3.040 459 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 459 T C 0.496 175.191 174.700 -0.010 0.000 1.058 459 T CA 0.041 62.118 62.100 -0.039 0.000 0.988 459 T CB 0.237 69.070 68.868 -0.060 0.000 0.993 459 T HN -0.144 nan 8.240 nan 0.000 0.519 460 E N 1.864 122.060 120.200 -0.008 0.000 3.651 460 E HA 0.256 4.605 4.350 -0.000 0.000 0.220 460 E C 1.190 177.800 176.600 0.017 0.000 1.222 460 E CA -0.100 56.314 56.400 0.023 0.000 1.114 460 E CB 0.389 30.123 29.700 0.057 0.000 1.278 460 E HN 0.422 nan 8.360 nan 0.000 0.412 461 T N -1.689 112.872 114.554 0.011 0.000 2.897 461 T HA -0.227 4.123 4.350 -0.000 0.000 0.271 461 T C 1.244 175.958 174.700 0.023 0.000 1.084 461 T CA 1.578 63.686 62.100 0.013 0.000 1.123 461 T CB -0.052 68.821 68.868 0.008 0.000 0.865 461 T HN 0.330 nan 8.240 nan 0.000 0.496 462 D N -0.213 120.203 120.400 0.027 0.000 2.348 462 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 462 D C 0.906 177.234 176.300 0.046 0.000 0.998 462 D CA -0.187 53.833 54.000 0.032 0.000 0.873 462 D CB -0.277 40.540 40.800 0.028 0.000 0.925 462 D HN 0.430 nan 8.370 nan 0.000 0.524 463 M N 1.954 121.585 119.600 0.053 0.000 2.211 463 M HA 0.168 4.648 4.480 -0.000 0.000 0.356 463 M C -0.583 175.774 176.300 0.096 0.000 1.216 463 M CA -0.229 55.118 55.300 0.078 0.000 1.134 463 M CB 1.033 33.673 32.600 0.066 0.000 1.564 463 M HN -0.074 nan 8.290 nan 0.000 0.463 464 S N 5.029 120.809 115.700 0.134 0.000 2.501 464 S HA 0.681 5.151 4.470 -0.000 0.000 0.301 464 S C -0.835 173.889 174.600 0.207 0.000 1.096 464 S CA -1.078 57.203 58.200 0.135 0.000 1.063 464 S CB 1.968 65.226 63.200 0.097 0.000 1.042 464 S HN 0.722 nan 8.310 nan 0.000 0.494 465 L N 2.239 123.578 121.223 0.192 0.000 2.352 465 L HA 0.508 4.847 4.340 -0.000 0.000 0.269 465 L C -0.071 176.923 176.870 0.206 0.000 1.034 465 L CA -0.417 54.574 54.840 0.253 0.000 0.806 465 L CB 1.236 43.446 42.059 0.253 0.000 1.244 465 L HN 0.951 nan 8.230 nan 0.000 0.447 466 H N 3.660 122.813 119.070 0.138 0.000 2.582 466 H HA 0.260 4.815 4.556 -0.000 0.000 0.345 466 H C -2.074 173.301 175.328 0.078 0.000 1.104 466 H CA -1.722 54.380 56.048 0.090 0.000 1.390 466 H CB 1.705 31.502 29.762 0.058 0.000 1.461 466 H HN 0.465 nan 8.280 nan 0.000 0.551 467 P HA -0.242 nan 4.420 nan 0.000 0.215 467 P C 2.007 179.445 177.300 0.231 0.000 1.163 467 P CA 0.881 64.054 63.100 0.122 0.000 0.894 467 P CB 0.291 31.982 31.700 -0.015 0.000 0.791 468 L N -0.513 120.947 121.223 0.395 0.000 1.956 468 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 468 L C 2.196 179.082 176.870 0.027 0.000 1.073 468 L CA 2.205 57.117 54.840 0.119 0.000 0.762 468 L CB -1.518 40.514 42.059 -0.045 0.000 0.889 468 L HN -0.005 nan 8.230 nan 0.000 0.433 469 L N -0.508 120.731 121.223 0.025 0.000 2.042 469 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 469 L C 2.731 179.623 176.870 0.037 0.000 1.076 469 L CA 1.642 56.453 54.840 -0.049 0.000 0.749 469 L CB -0.571 41.539 42.059 0.086 0.000 0.893 469 L HN 0.474 nan 8.230 nan 0.000 0.432 470 Q N -0.322 119.600 119.800 0.204 0.000 2.170 470 Q HA -0.231 4.109 4.340 -0.000 0.000 0.203 470 Q C 2.221 178.310 176.000 0.148 0.000 0.976 470 Q CA 1.236 57.188 55.803 0.249 0.000 0.858 470 Q CB 0.135 28.986 28.738 0.189 0.000 0.907 470 Q HN 0.333 nan 8.270 nan 0.000 0.433 471 E N 0.654 120.898 120.200 0.073 0.000 2.028 471 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 471 E C 1.959 178.547 176.600 -0.021 0.000 0.988 471 E CA 0.980 57.399 56.400 0.032 0.000 0.799 471 E CB -0.265 29.448 29.700 0.022 0.000 0.755 471 E HN 0.432 nan 8.360 nan 0.000 0.447 472 I N 0.647 121.156 120.570 -0.102 0.000 2.113 472 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 472 I C 0.668 176.654 176.117 -0.218 0.000 1.064 472 I CA 0.875 62.052 61.300 -0.205 0.000 1.320 472 I CB -0.466 37.359 38.000 -0.292 0.000 1.028 472 I HN 0.037 nan 8.210 nan 0.000 0.406 473 Y N 1.706 121.959 120.300 -0.077 0.000 2.712 473 Y HA 0.105 4.655 4.550 -0.001 0.000 0.333 473 Y C 0.208 176.055 175.900 -0.088 0.000 1.225 473 Y CA 0.460 58.497 58.100 -0.106 0.000 1.499 473 Y CB 0.100 38.535 38.460 -0.042 0.000 1.288 473 Y HN 0.032 nan 8.280 nan 0.000 0.575 474 K N 1.948 122.399 120.400 0.086 0.000 2.565 474 K HA 0.292 4.611 4.320 -0.000 0.000 0.251 474 K C -1.428 175.196 176.600 0.040 0.000 0.956 474 K CA -0.666 55.646 56.287 0.041 0.000 0.809 474 K CB 1.353 33.857 32.500 0.006 0.000 1.267 474 K HN 0.465 nan 8.250 nan 0.000 0.438 475 D N 1.773 122.193 120.400 0.032 0.000 2.384 475 D HA 0.404 5.044 4.640 -0.000 0.000 0.244 475 D C 0.376 176.696 176.300 0.034 0.000 1.251 475 D CA -0.036 53.977 54.000 0.020 0.000 0.961 475 D CB 0.345 41.149 40.800 0.006 0.000 1.116 475 D HN 0.549 nan 8.370 nan 0.000 0.484 476 L N 0.000 121.239 121.223 0.026 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 0.033 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502