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 3kyt_1_A DATA FIRST_RESID 265 DATA SEQUENCE ASLTEIEHLV QSVCKSYRET CQLRLEDLLR QRSNIFSREE VTGYQRKSMW DATA SEQUENCE EMWERCAHHL TEAIQYVVEF AKRLSGFMEL CQNDQIVLLK AGAMEVVLVR DATA SEQUENCE MCRAYNADNR TVFFEGKYGG MELFRALGCS ELISSIFDFS HSLSALHFSE DATA SEQUENCE DEIALYTALV LINAHRPGLQ EKRKVEQLQY NLELAFHHHL CKTHRQSILA DATA SEQUENCE KLPPKGKLRS LCSQHVERLQ IFQHLHPIVV QAAFPPLYKE LFS 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 265 A HA 0.000 nan 4.320 nan 0.000 0.244 265 A C 0.000 177.598 177.584 0.023 0.000 1.274 265 A CA 0.000 52.069 52.037 0.053 0.000 0.836 265 A CB 0.000 19.020 19.000 0.034 0.000 0.831 266 S N -1.009 114.691 115.700 0.001 0.000 2.550 266 S HA 0.524 5.001 4.470 0.012 0.000 0.270 266 S C 0.409 174.964 174.600 -0.076 0.000 1.145 266 S CA 0.107 58.289 58.200 -0.030 0.000 0.852 266 S CB 1.259 64.442 63.200 -0.028 0.000 1.119 266 S HN 1.301 nan 8.310 nan 0.000 0.465 267 L N 4.020 125.186 121.223 -0.095 0.000 2.027 267 L HA 0.141 4.488 4.340 0.012 0.000 0.206 267 L C 2.159 178.894 176.870 -0.226 0.000 1.074 267 L CA 2.597 57.343 54.840 -0.157 0.000 0.745 267 L CB -1.253 40.730 42.059 -0.126 0.000 0.898 267 L HN 0.828 nan 8.230 nan 0.000 0.433 268 T N -0.410 114.016 114.554 -0.213 0.000 2.737 268 T HA -0.224 4.133 4.350 0.012 0.000 0.269 268 T C 1.794 176.152 174.700 -0.570 0.000 1.040 268 T CA 1.829 63.713 62.100 -0.360 0.000 1.142 268 T CB -0.246 68.489 68.868 -0.221 0.000 0.861 268 T HN 0.476 nan 8.240 nan 0.000 0.456 269 E N 0.130 120.168 120.200 -0.270 0.000 2.152 269 E HA -0.077 4.280 4.350 0.012 0.000 0.192 269 E C 2.153 178.691 176.600 -0.104 0.000 0.983 269 E CA 0.879 57.197 56.400 -0.136 0.000 0.818 269 E CB -0.061 29.626 29.700 -0.021 0.000 0.758 269 E HN 0.668 nan 8.360 nan 0.000 0.467 270 I N -1.370 119.112 120.570 -0.147 0.000 2.852 270 I HA -0.026 4.151 4.170 0.012 0.000 0.264 270 I C 1.709 177.762 176.117 -0.108 0.000 1.179 270 I CA 0.934 62.170 61.300 -0.107 0.000 1.480 270 I CB 0.010 37.938 38.000 -0.120 0.000 1.111 270 I HN -0.122 nan 8.210 nan 0.000 0.441 271 E N 0.448 120.524 120.200 -0.207 0.000 2.118 271 E HA -0.232 4.125 4.350 0.012 0.000 0.195 271 E C 1.905 178.551 176.600 0.075 0.000 0.992 271 E CA 1.505 57.859 56.400 -0.078 0.000 0.804 271 E CB -0.220 29.394 29.700 -0.144 0.000 0.741 271 E HN 0.640 nan 8.360 nan 0.000 0.458 272 H N -0.324 118.761 119.070 0.025 0.000 2.395 272 H HA -0.053 4.510 4.556 0.012 0.000 0.299 272 H C 2.029 177.378 175.328 0.036 0.000 1.070 272 H CA 0.655 56.721 56.048 0.031 0.000 1.356 272 H CB -0.311 29.463 29.762 0.020 0.000 1.401 272 H HN 0.107 nan 8.280 nan 0.000 0.524 273 L N 0.449 121.759 121.223 0.145 0.000 2.056 273 L HA -0.109 4.239 4.340 0.012 0.000 0.207 273 L C 2.292 179.218 176.870 0.094 0.000 1.078 273 L CA 0.984 55.882 54.840 0.096 0.000 0.749 273 L CB -0.628 41.470 42.059 0.065 0.000 0.901 273 L HN -0.024 nan 8.230 nan 0.000 0.433 274 V N -0.387 119.597 119.914 0.115 0.000 2.287 274 V HA -0.351 3.777 4.120 0.012 0.000 0.248 274 V C 2.587 178.738 176.094 0.095 0.000 1.053 274 V CA 2.017 64.389 62.300 0.121 0.000 1.027 274 V CB -0.737 31.207 31.823 0.201 0.000 0.646 274 V HN 0.600 nan 8.190 nan 0.000 0.447 275 Q N 0.351 120.222 119.800 0.119 0.000 2.016 275 Q HA -0.174 4.173 4.340 0.012 0.000 0.200 275 Q C 2.440 178.489 176.000 0.082 0.000 0.978 275 Q CA 2.385 58.249 55.803 0.103 0.000 0.833 275 Q CB -0.869 27.942 28.738 0.122 0.000 0.895 275 Q HN 0.521 nan 8.270 nan 0.000 0.427 276 S N -1.147 114.601 115.700 0.080 0.000 2.378 276 S HA -0.189 4.288 4.470 0.012 0.000 0.229 276 S C 1.868 176.510 174.600 0.071 0.000 1.052 276 S CA 1.827 60.063 58.200 0.060 0.000 1.084 276 S CB -0.628 62.603 63.200 0.052 0.000 0.950 276 S HN 0.323 nan 8.310 nan 0.000 0.440 277 V N 0.792 120.751 119.914 0.075 0.000 2.358 277 V HA -0.183 3.944 4.120 0.012 0.000 0.246 277 V C 2.692 178.910 176.094 0.207 0.000 1.047 277 V CA 1.842 64.213 62.300 0.117 0.000 1.035 277 V CB -1.008 30.867 31.823 0.085 0.000 0.658 277 V HN 0.695 nan 8.190 nan 0.000 0.452 278 C N -0.095 119.275 119.300 0.117 0.000 2.429 278 C HA -0.145 4.322 4.460 0.012 0.000 0.277 278 C C 2.816 177.903 174.990 0.162 0.000 1.262 278 C CA 1.283 60.365 59.018 0.107 0.000 1.733 278 C CB -0.854 26.901 27.740 0.024 0.000 2.010 278 C HN 0.545 nan 8.230 nan 0.000 0.483 279 K N 1.181 121.656 120.400 0.124 0.000 2.062 279 K HA -0.076 4.251 4.320 0.012 0.000 0.205 279 K C 2.063 178.735 176.600 0.120 0.000 1.051 279 K CA 1.657 58.004 56.287 0.100 0.000 0.941 279 K CB -0.427 32.114 32.500 0.068 0.000 0.719 279 K HN 0.414 nan 8.250 nan 0.000 0.440 280 S N 0.656 116.453 115.700 0.162 0.000 2.359 280 S HA -0.172 4.305 4.470 0.012 0.000 0.224 280 S C 1.719 176.517 174.600 0.329 0.000 1.035 280 S CA 1.372 59.693 58.200 0.202 0.000 1.018 280 S CB -0.609 62.686 63.200 0.158 0.000 0.876 280 S HN 0.424 nan 8.310 nan 0.000 0.448 281 Y N 2.642 123.122 120.300 0.298 0.000 2.114 281 Y HA -0.254 4.304 4.550 0.012 0.000 0.282 281 Y C 2.299 178.179 175.900 -0.033 0.000 1.165 281 Y CA 1.746 59.855 58.100 0.015 0.000 1.148 281 Y CB -0.340 38.034 38.460 -0.142 0.000 0.972 281 Y HN 0.107 nan 8.280 nan 0.000 0.504 282 R N 0.011 120.466 120.500 -0.075 0.000 2.120 282 R HA -0.141 4.206 4.340 0.012 0.000 0.234 282 R C 2.061 178.265 176.300 -0.161 0.000 1.123 282 R CA 1.659 57.661 56.100 -0.163 0.000 0.975 282 R CB -0.296 29.997 30.300 -0.012 0.000 0.866 282 R HN 0.480 nan 8.270 nan 0.000 0.446 283 E N -0.356 119.805 120.200 -0.064 0.000 2.427 283 E HA -0.073 4.284 4.350 0.012 0.000 0.196 283 E C 0.789 177.384 176.600 -0.009 0.000 1.028 283 E CA 1.332 57.720 56.400 -0.021 0.000 0.864 283 E CB 0.380 30.095 29.700 0.024 0.000 0.813 283 E HN 0.396 nan 8.360 nan 0.000 0.514 284 T N -2.969 111.541 114.554 -0.074 0.000 3.231 284 T HA 0.065 4.422 4.350 0.012 0.000 0.292 284 T C 1.486 176.089 174.700 -0.162 0.000 1.001 284 T CA -0.223 61.898 62.100 0.035 0.000 0.920 284 T CB -0.758 68.199 68.868 0.149 0.000 1.140 284 T HN 0.288 nan 8.240 nan 0.000 0.525 285 C N 0.367 119.385 119.300 -0.471 0.000 2.576 285 C HA 0.377 4.844 4.460 0.012 0.000 0.267 285 C C 2.010 176.685 174.990 -0.525 0.000 1.364 285 C CA 0.200 58.800 59.018 -0.697 0.000 1.723 285 C CB -1.630 25.522 27.740 -0.979 0.000 1.778 285 C HN 0.841 nan 8.230 nan 0.000 0.572 286 Q N -1.256 118.128 119.800 -0.694 0.000 2.306 286 Q HA -0.275 4.072 4.340 0.012 0.000 0.179 286 Q C -0.590 175.096 176.000 -0.524 0.000 2.892 286 Q CA 2.069 57.211 55.803 -1.102 0.000 0.250 286 Q CB -0.885 27.124 28.738 -1.215 0.000 0.245 286 Q HN 0.581 nan 8.270 nan 0.000 0.415 287 L N 1.441 122.451 121.223 -0.356 0.000 2.422 287 L HA 0.562 4.909 4.340 0.012 0.000 0.264 287 L C -0.324 176.432 176.870 -0.191 0.000 0.984 287 L CA -0.505 54.194 54.840 -0.233 0.000 0.819 287 L CB 1.639 43.572 42.059 -0.211 0.000 1.330 287 L HN 0.172 nan 8.230 nan 0.000 0.410 288 R N 1.566 121.977 120.500 -0.148 0.000 2.543 288 R HA 0.127 4.474 4.340 0.012 0.000 0.277 288 R C 1.111 177.361 176.300 -0.083 0.000 1.074 288 R CA -0.542 55.496 56.100 -0.102 0.000 1.076 288 R CB 0.648 30.901 30.300 -0.078 0.000 0.993 288 R HN 0.541 nan 8.270 nan 0.000 0.459 289 L N 3.228 124.428 121.223 -0.038 0.000 2.021 289 L HA -0.250 4.098 4.340 0.012 0.000 0.215 289 L C 1.868 178.711 176.870 -0.044 0.000 1.074 289 L CA 2.009 56.837 54.840 -0.021 0.000 0.760 289 L CB -0.303 41.767 42.059 0.019 0.000 0.889 289 L HN 0.645 nan 8.230 nan 0.000 0.433 290 E N -1.517 118.657 120.200 -0.044 0.000 2.274 290 E HA -0.188 4.170 4.350 0.012 0.000 0.194 290 E C 1.588 178.140 176.600 -0.079 0.000 0.996 290 E CA 0.982 57.350 56.400 -0.052 0.000 0.840 290 E CB -0.680 28.997 29.700 -0.038 0.000 0.772 290 E HN 0.559 nan 8.360 nan 0.000 0.491 291 D N 1.048 121.387 120.400 -0.102 0.000 2.219 291 D HA -0.042 4.605 4.640 0.012 0.000 0.205 291 D C 2.114 178.279 176.300 -0.226 0.000 0.970 291 D CA 0.564 54.477 54.000 -0.145 0.000 0.851 291 D CB 0.011 40.719 40.800 -0.152 0.000 0.943 291 D HN 0.213 nan 8.370 nan 0.000 0.488 292 L N 0.004 121.098 121.223 -0.216 0.000 2.023 292 L HA -0.071 4.277 4.340 0.012 0.000 0.205 292 L C 2.566 179.395 176.870 -0.068 0.000 1.073 292 L CA 0.558 55.260 54.840 -0.229 0.000 0.745 292 L CB -0.339 41.632 42.059 -0.146 0.000 0.900 292 L HN -0.009 nan 8.230 nan 0.000 0.435 293 L N 0.139 121.327 121.223 -0.059 0.000 2.079 293 L HA -0.222 4.126 4.340 0.012 0.000 0.210 293 L C 2.847 179.662 176.870 -0.092 0.000 1.081 293 L CA 1.477 56.279 54.840 -0.063 0.000 0.752 293 L CB -0.700 41.330 42.059 -0.050 0.000 0.896 293 L HN 0.412 nan 8.230 nan 0.000 0.433 294 R N 0.359 120.810 120.500 -0.082 0.000 2.237 294 R HA -0.150 4.197 4.340 0.012 0.000 0.219 294 R C 1.446 177.703 176.300 -0.072 0.000 1.080 294 R CA 1.055 57.111 56.100 -0.075 0.000 0.995 294 R CB -0.282 29.981 30.300 -0.063 0.000 0.875 294 R HN 0.478 nan 8.270 nan 0.000 0.462 295 Q N 0.233 120.001 119.800 -0.054 0.000 2.280 295 Q HA 0.185 4.532 4.340 0.012 0.000 0.201 295 Q C 1.287 177.266 176.000 -0.035 0.000 0.890 295 Q CA -0.213 55.612 55.803 0.037 0.000 0.947 295 Q CB 0.600 29.410 28.738 0.120 0.000 1.081 295 Q HN 0.353 nan 8.270 nan 0.000 0.502 296 R N 0.389 120.682 120.500 -0.345 0.000 2.120 296 R HA -0.087 4.261 4.340 0.012 0.000 0.234 296 R C 2.172 178.196 176.300 -0.460 0.000 1.123 296 R CA 1.666 57.280 56.100 -0.809 0.000 0.975 296 R CB -0.007 29.945 30.300 -0.579 0.000 0.866 296 R HN 0.161 nan 8.270 nan 0.000 0.446 297 S N 0.349 115.915 115.700 -0.223 0.000 2.603 297 S HA 0.071 4.548 4.470 0.012 0.000 0.220 297 S C 0.205 174.765 174.600 -0.066 0.000 0.967 297 S CA -0.277 57.848 58.200 -0.125 0.000 0.920 297 S CB -0.023 63.122 63.200 -0.091 0.000 0.773 297 S HN 0.099 nan 8.310 nan 0.000 0.529 298 N N 2.155 120.836 118.700 -0.032 0.000 2.469 298 N HA 0.422 5.170 4.740 0.012 0.000 0.239 298 N C -1.138 174.373 175.510 0.001 0.000 1.053 298 N CA 0.010 53.058 53.050 -0.003 0.000 0.937 298 N CB 0.791 39.288 38.487 0.018 0.000 1.163 298 N HN 0.418 nan 8.380 nan 0.000 0.509 299 I N 1.995 122.548 120.570 -0.028 0.000 2.433 299 I HA 0.312 4.489 4.170 0.012 0.000 0.292 299 I C 0.162 176.282 176.117 0.006 0.000 1.001 299 I CA -0.873 60.439 61.300 0.020 0.000 1.119 299 I CB 1.342 39.370 38.000 0.046 0.000 1.289 299 I HN 0.231 nan 8.210 nan 0.000 0.438 300 F N 4.364 124.357 119.950 0.072 0.000 2.608 300 F HA -0.021 4.513 4.527 0.011 0.000 0.380 300 F C 1.415 177.240 175.800 0.042 0.000 1.083 300 F CA 0.233 58.267 58.000 0.057 0.000 1.266 300 F CB 0.599 39.622 39.000 0.037 0.000 1.076 300 F HN 0.515 nan 8.300 nan 0.000 0.574 301 S N 3.518 119.370 115.700 0.253 0.000 2.589 301 S HA 0.146 4.623 4.470 0.012 0.000 0.265 301 S C 1.259 175.933 174.600 0.123 0.000 1.342 301 S CA -0.912 57.374 58.200 0.143 0.000 1.005 301 S CB 1.272 64.533 63.200 0.102 0.000 0.909 301 S HN 0.729 nan 8.310 nan 0.000 0.555 302 R N 1.208 121.751 120.500 0.072 0.000 2.113 302 R HA -0.173 4.174 4.340 0.012 0.000 0.244 302 R C 2.057 178.377 176.300 0.034 0.000 1.142 302 R CA 2.508 58.633 56.100 0.043 0.000 0.953 302 R CB -1.037 29.278 30.300 0.026 0.000 0.860 302 R HN 0.918 nan 8.270 nan 0.000 0.438 303 E N -0.335 119.887 120.200 0.037 0.000 2.110 303 E HA -0.185 4.172 4.350 0.012 0.000 0.193 303 E C 1.877 178.492 176.600 0.024 0.000 0.988 303 E CA 1.559 57.972 56.400 0.022 0.000 0.804 303 E CB -0.035 29.676 29.700 0.019 0.000 0.745 303 E HN 0.543 nan 8.360 nan 0.000 0.458 304 E N 0.169 120.415 120.200 0.078 0.000 2.208 304 E HA -0.103 4.254 4.350 0.012 0.000 0.193 304 E C 2.076 178.718 176.600 0.071 0.000 0.988 304 E CA 0.578 57.039 56.400 0.102 0.000 0.828 304 E CB 0.201 30.093 29.700 0.320 0.000 0.763 304 E HN 0.050 nan 8.360 nan 0.000 0.478 305 V N 1.233 121.177 119.914 0.051 0.000 2.358 305 V HA -0.255 3.872 4.120 0.012 0.000 0.246 305 V C 2.718 178.797 176.094 -0.025 0.000 1.047 305 V CA 2.174 64.463 62.300 -0.018 0.000 1.035 305 V CB -0.785 31.010 31.823 -0.047 0.000 0.658 305 V HN 0.483 nan 8.190 nan 0.000 0.452 306 T N -0.643 113.894 114.554 -0.027 0.000 2.915 306 T HA -0.053 4.304 4.350 0.012 0.000 0.269 306 T C 1.904 176.564 174.700 -0.066 0.000 1.071 306 T CA 1.612 63.687 62.100 -0.042 0.000 1.132 306 T CB -0.386 68.463 68.868 -0.032 0.000 0.878 306 T HN 0.473 nan 8.240 nan 0.000 0.479 307 G N -0.262 108.480 108.800 -0.096 0.000 2.446 307 G HA2 -0.146 3.822 3.960 0.012 0.000 0.217 307 G HA3 -0.146 3.822 3.960 0.012 0.000 0.217 307 G C 1.266 176.022 174.900 -0.241 0.000 1.168 307 G CA 0.821 45.810 45.100 -0.184 0.000 0.771 307 G HN 0.613 nan 8.290 nan 0.000 0.551 308 Y N 0.459 120.652 120.300 -0.178 0.000 2.200 308 Y HA -0.065 4.492 4.550 0.011 0.000 0.290 308 Y C 3.178 178.967 175.900 -0.185 0.000 1.137 308 Y CA 1.462 59.437 58.100 -0.208 0.000 1.163 308 Y CB -0.050 38.204 38.460 -0.344 0.000 0.988 308 Y HN 0.203 nan 8.280 nan 0.000 0.518 309 Q N -0.322 119.466 119.800 -0.020 0.000 2.437 309 Q HA -0.114 4.233 4.340 0.012 0.000 0.210 309 Q C 1.782 177.747 176.000 -0.060 0.000 0.972 309 Q CA 0.742 56.512 55.803 -0.055 0.000 0.903 309 Q CB 0.003 28.704 28.738 -0.062 0.000 0.967 309 Q HN 0.425 nan 8.270 nan 0.000 0.486 310 R N 0.075 120.531 120.500 -0.073 0.000 2.312 310 R HA 0.108 4.455 4.340 0.012 0.000 0.205 310 R C -0.025 176.212 176.300 -0.105 0.000 0.904 310 R CA -0.012 56.040 56.100 -0.080 0.000 1.052 310 R CB 0.495 30.749 30.300 -0.076 0.000 1.014 310 R HN 0.027 nan 8.270 nan 0.000 0.503 311 K N 1.488 121.819 120.400 -0.115 0.000 2.355 311 K HA 0.027 4.354 4.320 0.012 0.000 0.270 311 K C 0.466 176.930 176.600 -0.228 0.000 1.003 311 K CA 0.017 56.213 56.287 -0.152 0.000 0.957 311 K CB 0.923 33.360 32.500 -0.105 0.000 0.939 311 K HN 0.042 nan 8.250 nan 0.000 0.482 312 S N 2.106 117.561 115.700 -0.409 0.000 2.580 312 S HA -0.054 4.423 4.470 0.012 0.000 0.266 312 S C 1.342 175.617 174.600 -0.542 0.000 1.354 312 S CA -0.473 57.302 58.200 -0.708 0.000 1.008 312 S CB 0.633 62.864 63.200 -1.615 0.000 0.898 312 S HN 0.780 nan 8.310 nan 0.000 0.555 313 M N 0.843 120.202 119.600 -0.400 0.000 2.073 313 M HA -0.123 4.365 4.480 0.012 0.000 0.258 313 M C 1.806 178.211 176.300 0.175 0.000 1.070 313 M CA 2.461 57.785 55.300 0.040 0.000 1.103 313 M CB -0.430 32.359 32.600 0.316 0.000 1.321 313 M HN 0.955 nan 8.290 nan 0.000 0.405 314 W N 0.209 121.603 121.300 0.158 0.000 2.388 314 W HA -0.094 4.572 4.660 0.011 0.000 0.294 314 W C 1.859 178.524 176.519 0.245 0.000 1.212 314 W CA 1.282 58.765 57.345 0.230 0.000 1.271 314 W CB -1.012 28.434 29.460 -0.023 0.000 1.126 314 W HN 0.339 nan 8.180 nan 0.000 0.535 315 E N 0.501 120.559 120.200 -0.236 0.000 2.106 315 E HA -0.267 4.090 4.350 0.012 0.000 0.192 315 E C 2.133 178.750 176.600 0.027 0.000 0.984 315 E CA 1.645 58.010 56.400 -0.058 0.000 0.806 315 E CB -0.249 29.344 29.700 -0.178 0.000 0.750 315 E HN 0.238 nan 8.360 nan 0.000 0.458 316 M N -0.346 119.254 119.600 0.000 0.000 2.132 316 M HA -0.065 4.422 4.480 0.012 0.000 0.263 316 M C 1.395 177.701 176.300 0.010 0.000 1.065 316 M CA 1.576 56.895 55.300 0.032 0.000 1.122 316 M CB -0.600 31.994 32.600 -0.010 0.000 1.365 316 M HN 0.212 nan 8.290 nan 0.000 0.411 317 W N 1.356 122.580 121.300 -0.126 0.000 2.318 317 W HA -0.250 4.417 4.660 0.010 0.000 0.313 317 W C 2.471 178.805 176.519 -0.308 0.000 1.221 317 W CA 2.387 59.580 57.345 -0.254 0.000 1.266 317 W CB -0.681 28.432 29.460 -0.578 0.000 1.150 317 W HN 0.451 nan 8.180 nan 0.000 0.496 318 E N -0.156 120.105 120.200 0.101 0.000 2.150 318 E HA -0.169 4.188 4.350 0.012 0.000 0.193 318 E C 2.056 178.590 176.600 -0.109 0.000 0.985 318 E CA 0.853 57.190 56.400 -0.105 0.000 0.814 318 E CB -0.674 29.135 29.700 0.181 0.000 0.752 318 E HN 0.256 nan 8.360 nan 0.000 0.466 319 R N 0.625 121.136 120.500 0.018 0.000 2.081 319 R HA -0.060 4.287 4.340 0.012 0.000 0.235 319 R C 2.447 178.847 176.300 0.166 0.000 1.131 319 R CA 1.429 57.587 56.100 0.098 0.000 0.960 319 R CB -0.875 29.579 30.300 0.256 0.000 0.856 319 R HN 0.325 nan 8.270 nan 0.000 0.436 320 C N 0.106 119.466 119.300 0.099 0.000 2.453 320 C HA 0.003 4.471 4.460 0.012 0.000 0.277 320 C C 2.928 177.841 174.990 -0.129 0.000 1.262 320 C CA 0.634 59.681 59.018 0.048 0.000 1.718 320 C CB -1.046 26.563 27.740 -0.219 0.000 2.031 320 C HN 0.556 nan 8.230 nan 0.000 0.480 321 A N 0.147 122.726 122.820 -0.402 0.000 1.948 321 A HA -0.289 4.038 4.320 0.012 0.000 0.220 321 A C 1.870 179.256 177.584 -0.330 0.000 1.177 321 A CA 2.511 54.140 52.037 -0.681 0.000 0.636 321 A CB -0.988 17.105 19.000 -1.512 0.000 0.815 321 A HN 0.816 nan 8.150 nan 0.000 0.449 322 H N -0.942 117.934 119.070 -0.324 0.000 2.326 322 H HA -0.130 4.432 4.556 0.010 0.000 0.301 322 H C 1.990 177.210 175.328 -0.180 0.000 1.081 322 H CA 2.127 58.020 56.048 -0.259 0.000 1.334 322 H CB -0.342 29.211 29.762 -0.349 0.000 1.385 322 H HN 0.585 nan 8.280 nan 0.000 0.504 323 H N -0.642 118.301 119.070 -0.212 0.000 2.423 323 H HA -0.083 4.481 4.556 0.014 0.000 0.297 323 H C 2.277 177.544 175.328 -0.101 0.000 1.075 323 H CA 1.198 57.116 56.048 -0.217 0.000 1.342 323 H CB -0.202 29.526 29.762 -0.056 0.000 1.395 323 H HN 0.338 nan 8.280 nan 0.000 0.530 324 L N 0.554 121.814 121.223 0.060 0.000 2.056 324 L HA -0.090 4.257 4.340 0.012 0.000 0.207 324 L C 2.229 179.186 176.870 0.145 0.000 1.078 324 L CA 1.610 56.508 54.840 0.096 0.000 0.749 324 L CB -0.647 41.474 42.059 0.103 0.000 0.901 324 L HN 0.068 nan 8.230 nan 0.000 0.433 325 T N -0.252 114.383 114.554 0.135 0.000 2.904 325 T HA -0.162 4.195 4.350 0.012 0.000 0.267 325 T C 1.616 176.359 174.700 0.073 0.000 1.059 325 T CA 1.313 63.510 62.100 0.161 0.000 1.137 325 T CB -0.179 68.788 68.868 0.165 0.000 0.879 325 T HN 0.649 nan 8.240 nan 0.000 0.467 326 E N 1.635 121.818 120.200 -0.029 0.000 2.106 326 E HA -0.051 4.306 4.350 0.012 0.000 0.192 326 E C 2.377 179.098 176.600 0.201 0.000 0.984 326 E CA 1.046 57.464 56.400 0.029 0.000 0.806 326 E CB -0.320 29.341 29.700 -0.065 0.000 0.750 326 E HN 0.450 nan 8.360 nan 0.000 0.458 327 A N 1.678 124.596 122.820 0.162 0.000 1.933 327 A HA -0.091 4.236 4.320 0.012 0.000 0.218 327 A C 2.246 179.957 177.584 0.211 0.000 1.175 327 A CA 1.281 53.434 52.037 0.192 0.000 0.628 327 A CB -0.592 18.469 19.000 0.101 0.000 0.814 327 A HN 0.326 nan 8.150 nan 0.000 0.444 328 I N -0.671 119.998 120.570 0.166 0.000 2.394 328 I HA -0.271 3.907 4.170 0.012 0.000 0.251 328 I C 2.679 178.853 176.117 0.096 0.000 1.136 328 I CA 1.119 62.504 61.300 0.142 0.000 1.425 328 I CB -0.356 37.746 38.000 0.170 0.000 1.079 328 I HN 0.436 nan 8.210 nan 0.000 0.425 329 Q N -0.112 119.724 119.800 0.059 0.000 2.124 329 Q HA -0.228 4.120 4.340 0.012 0.000 0.202 329 Q C 2.133 178.058 176.000 -0.125 0.000 0.977 329 Q CA 1.835 57.604 55.803 -0.056 0.000 0.850 329 Q CB -0.212 28.445 28.738 -0.135 0.000 0.901 329 Q HN 0.523 nan 8.270 nan 0.000 0.429 330 Y N -0.301 120.007 120.300 0.012 0.000 2.145 330 Y HA -0.250 4.309 4.550 0.015 0.000 0.286 330 Y C 2.378 178.296 175.900 0.031 0.000 1.145 330 Y CA 1.043 59.142 58.100 -0.000 0.000 1.148 330 Y CB -0.414 38.025 38.460 -0.036 0.000 0.981 330 Y HN -0.088 nan 8.280 nan 0.000 0.507 331 V N -0.873 119.150 119.914 0.182 0.000 2.332 331 V HA -0.304 3.823 4.120 0.012 0.000 0.248 331 V C 2.183 178.341 176.094 0.106 0.000 1.055 331 V CA 1.721 64.113 62.300 0.154 0.000 1.038 331 V CB -0.901 30.991 31.823 0.114 0.000 0.651 331 V HN 0.263 nan 8.190 nan 0.000 0.450 332 V N -0.473 119.465 119.914 0.041 0.000 2.295 332 V HA -0.196 3.932 4.120 0.012 0.000 0.246 332 V C 2.611 178.681 176.094 -0.041 0.000 1.049 332 V CA 1.796 64.085 62.300 -0.018 0.000 1.024 332 V CB -0.624 31.196 31.823 -0.006 0.000 0.648 332 V HN 0.527 nan 8.190 nan 0.000 0.447 333 E N -0.329 119.864 120.200 -0.011 0.000 2.058 333 E HA -0.242 4.115 4.350 0.012 0.000 0.194 333 E C 2.018 178.632 176.600 0.024 0.000 0.997 333 E CA 1.505 57.901 56.400 -0.006 0.000 0.801 333 E CB -0.502 29.186 29.700 -0.019 0.000 0.746 333 E HN 0.593 nan 8.360 nan 0.000 0.450 334 F N 1.592 121.500 119.950 -0.071 0.000 2.065 334 F HA -0.267 4.266 4.527 0.011 0.000 0.298 334 F C 2.290 177.985 175.800 -0.174 0.000 1.112 334 F CA 1.773 59.727 58.000 -0.077 0.000 1.212 334 F CB -0.636 38.349 39.000 -0.025 0.000 0.975 334 F HN 0.001 nan 8.300 nan 0.000 0.476 335 A N 0.469 123.060 122.820 -0.382 0.000 1.883 335 A HA -0.228 4.100 4.320 0.012 0.000 0.217 335 A C 2.305 179.308 177.584 -0.967 0.000 1.186 335 A CA 1.887 53.417 52.037 -0.844 0.000 0.624 335 A CB -0.797 17.625 19.000 -0.964 0.000 0.822 335 A HN 0.420 nan 8.150 nan 0.000 0.444 336 K N -0.593 119.499 120.400 -0.514 0.000 2.127 336 K HA -0.185 4.143 4.320 0.012 0.000 0.208 336 K C 1.940 178.504 176.600 -0.061 0.000 1.047 336 K CA 1.740 57.981 56.287 -0.077 0.000 0.927 336 K CB -0.215 32.285 32.500 -0.000 0.000 0.716 336 K HN 0.430 nan 8.250 nan 0.000 0.450 337 R N 0.420 120.814 120.500 -0.176 0.000 2.313 337 R HA 0.137 4.484 4.340 0.012 0.000 0.199 337 R C 0.384 176.557 176.300 -0.211 0.000 0.958 337 R CA -0.067 55.944 56.100 -0.148 0.000 1.047 337 R CB 0.061 30.296 30.300 -0.109 0.000 0.955 337 R HN 0.063 nan 8.270 nan 0.000 0.481 338 L N 1.896 122.935 121.223 -0.307 0.000 2.349 338 L HA 0.137 4.485 4.340 0.012 0.000 0.275 338 L C 0.437 177.274 176.870 -0.056 0.000 1.115 338 L CA -0.478 54.207 54.840 -0.257 0.000 0.820 338 L CB 1.339 43.176 42.059 -0.369 0.000 1.135 338 L HN 0.124 nan 8.230 nan 0.000 0.445 339 S N 1.451 117.132 115.700 -0.032 0.000 2.563 339 S HA 0.140 4.617 4.470 0.012 0.000 0.294 339 S C 1.341 175.970 174.600 0.049 0.000 1.279 339 S CA -0.111 58.099 58.200 0.017 0.000 1.069 339 S CB 0.704 63.916 63.200 0.020 0.000 0.828 339 S HN 1.069 nan 8.310 nan 0.000 0.497 340 G N 2.265 111.092 108.800 0.047 0.000 2.238 340 G HA2 -0.401 3.567 3.960 0.012 0.000 0.270 340 G HA3 -0.401 3.567 3.960 0.012 0.000 0.270 340 G C 0.402 175.332 174.900 0.050 0.000 0.977 340 G CA 0.636 45.759 45.100 0.037 0.000 0.639 340 G HN 0.900 nan 8.290 nan 0.000 0.544 341 F N 0.809 120.728 119.950 -0.053 0.000 2.120 341 F HA -0.033 4.500 4.527 0.010 0.000 0.300 341 F C 2.542 178.317 175.800 -0.043 0.000 1.095 341 F CA 2.484 60.451 58.000 -0.055 0.000 1.249 341 F CB -0.036 38.915 39.000 -0.082 0.000 0.995 341 F HN 0.217 nan 8.300 nan 0.000 0.480 342 M N 0.009 119.603 119.600 -0.010 0.000 2.562 342 M HA -0.036 4.451 4.480 0.012 0.000 0.257 342 M C 1.379 177.612 176.300 -0.112 0.000 1.099 342 M CA 0.957 56.212 55.300 -0.076 0.000 1.099 342 M CB -0.969 31.650 32.600 0.032 0.000 1.427 342 M HN 0.278 nan 8.290 nan 0.000 0.489 343 E N 0.213 120.355 120.200 -0.097 0.000 2.479 343 E HA 0.189 4.546 4.350 0.012 0.000 0.193 343 E C 0.394 176.929 176.600 -0.108 0.000 1.049 343 E CA -0.029 56.324 56.400 -0.078 0.000 0.870 343 E CB 0.458 30.134 29.700 -0.041 0.000 0.944 343 E HN 0.416 nan 8.360 nan 0.000 0.492 344 L N 1.665 122.781 121.223 -0.180 0.000 2.453 344 L HA 0.146 4.494 4.340 0.012 0.000 0.261 344 L C 0.962 177.717 176.870 -0.192 0.000 1.179 344 L CA -0.919 53.803 54.840 -0.197 0.000 0.813 344 L CB 0.374 42.261 42.059 -0.286 0.000 1.110 344 L HN 0.154 nan 8.230 nan 0.000 0.466 345 C N 0.281 119.495 119.300 -0.144 0.000 2.604 345 C HA 0.134 4.601 4.460 0.012 0.000 0.396 345 C C 1.569 176.476 174.990 -0.138 0.000 1.282 345 C CA -0.640 58.309 59.018 -0.114 0.000 2.292 345 C CB 0.661 28.354 27.740 -0.079 0.000 2.633 345 C HN 1.009 nan 8.230 nan 0.000 0.620 346 Q N 1.626 121.361 119.800 -0.108 0.000 2.181 346 Q HA -0.228 4.119 4.340 0.012 0.000 0.205 346 Q C 2.016 177.967 176.000 -0.082 0.000 0.980 346 Q CA 2.536 58.280 55.803 -0.099 0.000 0.862 346 Q CB -0.336 28.364 28.738 -0.063 0.000 0.905 346 Q HN 0.955 nan 8.270 nan 0.000 0.429 347 N N 0.272 118.933 118.700 -0.065 0.000 2.018 347 N HA -0.212 4.535 4.740 0.012 0.000 0.196 347 N C 1.084 176.561 175.510 -0.056 0.000 1.043 347 N CA 2.137 55.157 53.050 -0.049 0.000 0.856 347 N CB -0.194 38.270 38.487 -0.038 0.000 1.042 347 N HN 0.300 nan 8.380 nan 0.000 0.423 348 D N -0.230 120.122 120.400 -0.080 0.000 2.178 348 D HA -0.108 4.539 4.640 0.012 0.000 0.202 348 D C 1.944 178.184 176.300 -0.100 0.000 0.974 348 D CA 0.723 54.675 54.000 -0.080 0.000 0.841 348 D CB -0.313 40.433 40.800 -0.090 0.000 0.953 348 D HN 0.523 nan 8.370 nan 0.000 0.478 349 Q N 0.133 119.814 119.800 -0.197 0.000 2.050 349 Q HA -0.097 4.250 4.340 0.012 0.000 0.202 349 Q C 2.428 178.454 176.000 0.043 0.000 0.980 349 Q CA 0.884 56.549 55.803 -0.230 0.000 0.840 349 Q CB -0.088 28.424 28.738 -0.377 0.000 0.898 349 Q HN 0.350 nan 8.270 nan 0.000 0.424 350 I N 0.107 120.678 120.570 0.001 0.000 2.286 350 I HA -0.258 3.920 4.170 0.012 0.000 0.248 350 I C 2.236 178.364 176.117 0.018 0.000 1.115 350 I CA 0.767 62.078 61.300 0.018 0.000 1.392 350 I CB -0.288 37.708 38.000 -0.007 0.000 1.065 350 I HN 0.048 nan 8.210 nan 0.000 0.418 351 V N 1.151 121.072 119.914 0.012 0.000 2.261 351 V HA -0.265 3.862 4.120 0.012 0.000 0.246 351 V C 2.412 178.531 176.094 0.042 0.000 1.047 351 V CA 1.735 64.046 62.300 0.018 0.000 1.015 351 V CB -0.471 31.359 31.823 0.010 0.000 0.642 351 V HN 0.357 nan 8.190 nan 0.000 0.446 352 L N -0.743 120.526 121.223 0.075 0.000 2.042 352 L HA -0.219 4.128 4.340 0.012 0.000 0.210 352 L C 2.402 179.331 176.870 0.098 0.000 1.076 352 L CA 1.539 56.447 54.840 0.113 0.000 0.749 352 L CB -0.609 41.578 42.059 0.213 0.000 0.893 352 L HN 0.313 nan 8.230 nan 0.000 0.432 353 L N -0.543 120.746 121.223 0.110 0.000 2.056 353 L HA -0.188 4.159 4.340 0.012 0.000 0.207 353 L C 2.622 179.484 176.870 -0.013 0.000 1.078 353 L CA 1.057 55.928 54.840 0.052 0.000 0.749 353 L CB -0.368 41.734 42.059 0.071 0.000 0.901 353 L HN 0.127 nan 8.230 nan 0.000 0.433 354 K N 0.155 120.536 120.400 -0.032 0.000 2.097 354 K HA -0.120 4.207 4.320 0.012 0.000 0.206 354 K C 2.015 178.607 176.600 -0.012 0.000 1.049 354 K CA 1.462 57.702 56.287 -0.078 0.000 0.933 354 K CB -0.176 32.295 32.500 -0.049 0.000 0.717 354 K HN 0.296 nan 8.250 nan 0.000 0.442 355 A N -1.032 121.801 122.820 0.022 0.000 1.984 355 A HA 0.141 4.469 4.320 0.012 0.000 0.214 355 A C 2.073 179.688 177.584 0.052 0.000 1.173 355 A CA 1.302 53.367 52.037 0.046 0.000 0.673 355 A CB -0.197 18.830 19.000 0.045 0.000 0.830 355 A HN 0.391 nan 8.150 nan 0.000 0.453 356 G N -1.483 107.342 108.800 0.041 0.000 2.784 356 G HA2 0.327 4.294 3.960 0.012 0.000 0.208 356 G HA3 0.327 4.294 3.960 0.012 0.000 0.208 356 G C 1.472 176.397 174.900 0.042 0.000 1.120 356 G CA 0.974 46.093 45.100 0.032 0.000 0.774 356 G HN 0.590 nan 8.290 nan 0.000 0.528 357 A N 0.877 123.728 122.820 0.052 0.000 1.902 357 A HA 0.009 4.337 4.320 0.012 0.000 0.217 357 A C 2.220 179.876 177.584 0.121 0.000 1.181 357 A CA 2.107 54.186 52.037 0.070 0.000 0.623 357 A CB -0.289 18.736 19.000 0.042 0.000 0.818 357 A HN 0.362 nan 8.150 nan 0.000 0.443 358 M N 0.172 119.888 119.600 0.192 0.000 2.175 358 M HA -0.070 4.417 4.480 0.012 0.000 0.264 358 M C 1.708 178.045 176.300 0.061 0.000 1.063 358 M CA 1.737 57.146 55.300 0.182 0.000 1.119 358 M CB -0.563 32.202 32.600 0.275 0.000 1.377 358 M HN 0.525 nan 8.290 nan 0.000 0.415 359 E N -0.906 119.322 120.200 0.046 0.000 2.051 359 E HA -0.181 4.176 4.350 0.012 0.000 0.192 359 E C 1.940 178.547 176.600 0.011 0.000 0.991 359 E CA 1.748 58.146 56.400 -0.003 0.000 0.799 359 E CB -0.376 29.314 29.700 -0.017 0.000 0.748 359 E HN 0.385 nan 8.360 nan 0.000 0.449 360 V N 1.170 121.090 119.914 0.010 0.000 2.343 360 V HA -0.227 3.900 4.120 0.012 0.000 0.247 360 V C 2.428 178.537 176.094 0.025 0.000 1.051 360 V CA 1.276 63.577 62.300 0.001 0.000 1.036 360 V CB -0.448 31.382 31.823 0.012 0.000 0.654 360 V HN 0.116 nan 8.190 nan 0.000 0.451 361 V N -0.320 119.619 119.914 0.042 0.000 2.287 361 V HA -0.252 3.875 4.120 0.012 0.000 0.248 361 V C 2.422 178.535 176.094 0.033 0.000 1.053 361 V CA 1.673 63.995 62.300 0.037 0.000 1.027 361 V CB -0.605 31.241 31.823 0.038 0.000 0.646 361 V HN 0.376 nan 8.190 nan 0.000 0.447 362 L N -0.426 120.822 121.223 0.041 0.000 2.083 362 L HA -0.120 4.228 4.340 0.012 0.000 0.209 362 L C 2.390 179.399 176.870 0.232 0.000 1.083 362 L CA 1.626 56.529 54.840 0.104 0.000 0.752 362 L CB -1.207 40.881 42.059 0.049 0.000 0.899 362 L HN 0.188 nan 8.230 nan 0.000 0.433 363 V N -0.649 119.397 119.914 0.221 0.000 2.323 363 V HA -0.227 3.900 4.120 0.012 0.000 0.244 363 V C 2.615 178.767 176.094 0.096 0.000 1.041 363 V CA 1.311 63.737 62.300 0.209 0.000 1.025 363 V CB -0.480 31.447 31.823 0.174 0.000 0.656 363 V HN 0.392 nan 8.190 nan 0.000 0.451 364 R N -0.466 120.065 120.500 0.051 0.000 2.159 364 R HA -0.197 4.150 4.340 0.012 0.000 0.237 364 R C 2.305 178.626 176.300 0.036 0.000 1.131 364 R CA 1.809 57.931 56.100 0.038 0.000 0.982 364 R CB -0.468 29.850 30.300 0.030 0.000 0.868 364 R HN 0.512 nan 8.270 nan 0.000 0.453 365 M N 0.953 120.569 119.600 0.027 0.000 2.195 365 M HA -0.239 4.248 4.480 0.012 0.000 0.260 365 M C 2.451 178.756 176.300 0.007 0.000 1.066 365 M CA 1.953 57.253 55.300 -0.000 0.000 1.089 365 M CB -0.305 32.269 32.600 -0.043 0.000 1.377 365 M HN 0.439 nan 8.290 nan 0.000 0.411 366 C N -0.012 119.284 119.300 -0.006 0.000 2.432 366 C HA -0.032 4.436 4.460 0.012 0.000 0.280 366 C C 2.346 177.386 174.990 0.083 0.000 1.353 366 C CA 0.566 59.575 59.018 -0.016 0.000 1.766 366 C CB -1.555 26.137 27.740 -0.080 0.000 1.924 366 C HN 0.568 nan 8.230 nan 0.000 0.509 367 R N 1.821 122.367 120.500 0.076 0.000 2.081 367 R HA 0.001 4.349 4.340 0.012 0.000 0.235 367 R C 2.247 178.603 176.300 0.094 0.000 1.131 367 R CA 1.767 57.913 56.100 0.076 0.000 0.960 367 R CB -0.450 29.884 30.300 0.057 0.000 0.856 367 R HN 0.619 nan 8.270 nan 0.000 0.436 368 A N -0.320 122.560 122.820 0.099 0.000 2.337 368 A HA 0.033 4.360 4.320 0.012 0.000 0.227 368 A C -0.312 177.403 177.584 0.219 0.000 1.259 368 A CA -0.200 51.904 52.037 0.113 0.000 0.870 368 A CB -0.063 18.979 19.000 0.070 0.000 0.927 368 A HN 0.315 nan 8.150 nan 0.000 0.497 369 Y N 0.604 120.955 120.300 0.086 0.000 2.335 369 Y HA 0.401 4.958 4.550 0.012 0.000 0.338 369 Y C -0.147 175.827 175.900 0.122 0.000 0.977 369 Y CA -1.285 56.862 58.100 0.078 0.000 1.114 369 Y CB 0.811 39.227 38.460 -0.074 0.000 1.182 369 Y HN 0.256 nan 8.280 nan 0.000 0.463 370 N N 4.719 123.269 118.700 -0.250 0.000 2.437 370 N HA 0.302 5.050 4.740 0.012 0.000 0.243 370 N C 0.557 175.712 175.510 -0.593 0.000 1.041 370 N CA 0.352 53.205 53.050 -0.330 0.000 0.940 370 N CB 1.096 39.418 38.487 -0.274 0.000 1.133 370 N HN 0.941 nan 8.380 nan 0.000 0.506 371 A N 3.534 126.149 122.820 -0.342 0.000 2.019 371 A HA -0.158 4.169 4.320 0.012 0.000 0.219 371 A C 1.528 179.094 177.584 -0.029 0.000 1.164 371 A CA 1.222 53.165 52.037 -0.157 0.000 0.644 371 A CB -0.132 18.770 19.000 -0.164 0.000 0.805 371 A HN 0.737 nan 8.150 nan 0.000 0.449 372 D N 0.536 120.894 120.400 -0.069 0.000 2.149 372 D HA -0.143 4.504 4.640 0.012 0.000 0.198 372 D C 1.044 177.337 176.300 -0.012 0.000 0.990 372 D CA 1.700 55.685 54.000 -0.025 0.000 0.839 372 D CB -0.181 40.586 40.800 -0.056 0.000 0.948 372 D HN 0.767 nan 8.370 nan 0.000 0.460 373 N N -1.326 117.346 118.700 -0.048 0.000 2.184 373 N HA 0.019 4.766 4.740 0.012 0.000 0.234 373 N C -0.573 174.948 175.510 0.018 0.000 1.282 373 N CA -0.272 52.774 53.050 -0.006 0.000 0.877 373 N CB 0.117 38.597 38.487 -0.012 0.000 1.184 373 N HN -0.119 nan 8.380 nan 0.000 0.510 374 R N 0.117 120.591 120.500 -0.044 0.000 3.264 374 R HA -0.132 4.215 4.340 0.012 0.000 0.251 374 R C -0.733 175.639 176.300 0.120 0.000 0.971 374 R CA 1.269 57.373 56.100 0.006 0.000 0.658 374 R CB -2.993 27.510 30.300 0.338 0.000 1.095 374 R HN 0.660 nan 8.270 nan 0.000 0.443 375 T N -3.595 110.922 114.554 -0.061 0.000 2.940 375 T HA 0.698 5.055 4.350 0.012 0.000 0.288 375 T C 0.068 174.892 174.700 0.205 0.000 1.033 375 T CA -0.846 61.391 62.100 0.229 0.000 1.033 375 T CB 2.783 71.831 68.868 0.300 0.000 1.079 375 T HN 0.088 nan 8.240 nan 0.000 0.496 376 V N 1.776 121.848 119.914 0.262 0.000 2.815 376 V HA 0.661 4.788 4.120 0.012 0.000 0.314 376 V C -1.072 174.921 176.094 -0.168 0.000 1.064 376 V CA -1.391 60.961 62.300 0.086 0.000 0.952 376 V CB 1.665 33.499 31.823 0.017 0.000 1.020 376 V HN 0.891 nan 8.190 nan 0.000 0.439 377 F N 6.482 126.046 119.950 -0.642 0.000 2.506 377 F HA 0.536 5.070 4.527 0.011 0.000 0.371 377 F C -0.777 174.947 175.800 -0.127 0.000 1.078 377 F CA -0.397 57.169 58.000 -0.724 0.000 1.195 377 F CB 0.436 39.033 39.000 -0.672 0.000 1.099 377 F HN 0.431 nan 8.300 nan 0.000 0.548 378 F N 5.313 124.796 119.950 -0.778 0.000 2.607 378 F HA 0.283 4.817 4.527 0.012 0.000 0.322 378 F C -0.029 175.448 175.800 -0.538 0.000 1.176 378 F CA -0.898 56.781 58.000 -0.536 0.000 0.977 378 F CB 1.034 39.940 39.000 -0.156 0.000 1.242 378 F HN 0.650 nan 8.300 nan 0.000 0.465 379 E N 4.319 123.844 120.200 -1.126 0.000 2.238 379 E HA -0.222 4.135 4.350 0.012 0.000 0.219 379 E C 1.033 177.397 176.600 -0.393 0.000 1.275 379 E CA 1.191 57.186 56.400 -0.675 0.000 0.714 379 E CB -1.170 28.232 29.700 -0.496 0.000 1.154 379 E HN 1.317 nan 8.360 nan 0.000 0.363 380 G N -0.689 107.678 108.800 -0.722 0.000 2.213 380 G HA2 -0.320 3.648 3.960 0.012 0.000 0.236 380 G HA3 -0.320 3.648 3.960 0.012 0.000 0.236 380 G C 0.230 174.949 174.900 -0.301 0.000 0.991 380 G CA 0.652 45.547 45.100 -0.342 0.000 0.629 380 G HN 0.298 nan 8.290 nan 0.000 0.517 381 K N -1.223 118.790 120.400 -0.644 0.000 2.439 381 K HA 0.619 4.946 4.320 0.012 0.000 0.260 381 K C -1.363 175.034 176.600 -0.339 0.000 1.032 381 K CA -1.049 54.891 56.287 -0.579 0.000 0.882 381 K CB 1.417 33.113 32.500 -1.340 0.000 1.420 381 K HN -0.006 nan 8.250 nan 0.000 0.455 382 Y N 0.123 120.348 120.300 -0.124 0.000 2.326 382 Y HA 0.456 5.013 4.550 0.013 0.000 0.337 382 Y C 0.658 176.689 175.900 0.219 0.000 1.023 382 Y CA 0.048 58.210 58.100 0.103 0.000 1.143 382 Y CB 1.790 40.304 38.460 0.091 0.000 1.183 382 Y HN 0.668 nan 8.280 nan 0.000 0.485 383 G N 1.075 110.107 108.800 0.386 0.000 2.563 383 G HA2 0.545 4.513 3.960 0.012 0.000 0.302 383 G HA3 0.545 4.513 3.960 0.012 0.000 0.302 383 G C -0.239 174.805 174.900 0.240 0.000 1.301 383 G CA -0.645 44.630 45.100 0.291 0.000 0.965 383 G HN 0.877 nan 8.290 nan 0.000 0.480 384 G N -0.383 108.504 108.800 0.145 0.000 2.553 384 G HA2 0.366 4.333 3.960 0.012 0.000 0.278 384 G HA3 0.366 4.333 3.960 0.012 0.000 0.278 384 G C 1.305 176.201 174.900 -0.006 0.000 1.349 384 G CA -0.562 44.638 45.100 0.166 0.000 1.037 384 G HN 0.553 nan 8.290 nan 0.000 0.508 385 M N -0.161 119.281 119.600 -0.264 0.000 2.082 385 M HA -0.155 4.332 4.480 0.012 0.000 0.258 385 M C 2.623 178.779 176.300 -0.240 0.000 1.069 385 M CA 2.242 57.255 55.300 -0.480 0.000 1.102 385 M CB -0.487 31.779 32.600 -0.557 0.000 1.336 385 M HN 0.854 nan 8.290 nan 0.000 0.404 386 E N 0.471 120.546 120.200 -0.208 0.000 2.219 386 E HA -0.262 4.095 4.350 0.012 0.000 0.198 386 E C 1.872 178.292 176.600 -0.300 0.000 0.998 386 E CA 1.323 57.609 56.400 -0.190 0.000 0.818 386 E CB -0.738 28.883 29.700 -0.131 0.000 0.741 386 E HN 0.414 nan 8.360 nan 0.000 0.477 387 L N 0.276 121.205 121.223 -0.490 0.000 2.187 387 L HA -0.108 4.239 4.340 0.012 0.000 0.213 387 L C 1.466 177.727 176.870 -1.015 0.000 1.100 387 L CA 1.568 55.900 54.840 -0.847 0.000 0.765 387 L CB -0.214 41.122 42.059 -1.205 0.000 0.904 387 L HN 0.126 nan 8.230 nan 0.000 0.437 388 F N -1.890 117.857 119.950 -0.339 0.000 2.641 388 F HA 0.222 4.756 4.527 0.012 0.000 0.302 388 F C 2.062 177.719 175.800 -0.237 0.000 1.098 388 F CA -0.250 57.545 58.000 -0.342 0.000 1.318 388 F CB -0.236 38.539 39.000 -0.374 0.000 1.035 388 F HN -0.147 nan 8.300 nan 0.000 0.551 389 R N 0.628 121.071 120.500 -0.095 0.000 2.159 389 R HA -0.149 4.198 4.340 0.012 0.000 0.237 389 R C 2.309 178.600 176.300 -0.015 0.000 1.131 389 R CA 1.174 57.244 56.100 -0.050 0.000 0.982 389 R CB -0.331 29.931 30.300 -0.062 0.000 0.868 389 R HN 0.310 nan 8.270 nan 0.000 0.453 390 A N 0.529 123.332 122.820 -0.028 0.000 2.168 390 A HA -0.031 4.296 4.320 0.012 0.000 0.215 390 A C 1.933 179.557 177.584 0.067 0.000 1.152 390 A CA 0.662 52.702 52.037 0.004 0.000 0.716 390 A CB -0.281 18.698 19.000 -0.036 0.000 0.794 390 A HN 0.198 nan 8.150 nan 0.000 0.465 391 L N -1.071 120.160 121.223 0.014 0.000 2.191 391 L HA -0.014 4.333 4.340 0.012 0.000 0.212 391 L C 1.778 178.834 176.870 0.310 0.000 1.103 391 L CA 0.825 55.664 54.840 -0.002 0.000 0.769 391 L CB -0.621 41.209 42.059 -0.382 0.000 0.908 391 L HN 0.584 nan 8.230 nan 0.000 0.438 392 G N 0.299 109.217 108.800 0.197 0.000 2.182 392 G HA2 -0.285 3.682 3.960 0.012 0.000 0.248 392 G HA3 -0.285 3.682 3.960 0.012 0.000 0.248 392 G C 0.194 175.238 174.900 0.240 0.000 1.042 392 G CA 0.051 45.292 45.100 0.235 0.000 0.775 392 G HN 0.554 nan 8.290 nan 0.000 0.501 393 C N -1.101 118.294 119.300 0.159 0.000 3.392 393 C HA 0.814 5.281 4.460 0.012 0.000 0.217 393 C C 1.339 176.362 174.990 0.055 0.000 1.222 393 C CA 0.397 59.502 59.018 0.145 0.000 1.200 393 C CB 0.243 28.120 27.740 0.228 0.000 1.818 393 C HN 1.043 nan 8.230 nan 0.000 0.586 394 S N 0.847 116.573 115.700 0.044 0.000 2.470 394 S HA -0.013 4.465 4.470 0.012 0.000 0.222 394 S C 1.560 176.157 174.600 -0.005 0.000 1.024 394 S CA 1.308 59.509 58.200 0.002 0.000 0.931 394 S CB -0.157 63.045 63.200 0.003 0.000 0.791 394 S HN 0.809 nan 8.310 nan 0.000 0.513 395 E N 0.978 121.190 120.200 0.020 0.000 2.110 395 E HA -0.132 4.225 4.350 0.012 0.000 0.193 395 E C 2.033 178.648 176.600 0.025 0.000 0.988 395 E CA 1.261 57.675 56.400 0.023 0.000 0.804 395 E CB -0.367 29.354 29.700 0.035 0.000 0.745 395 E HN 0.490 nan 8.360 nan 0.000 0.458 396 L N 1.269 122.511 121.223 0.031 0.000 2.027 396 L HA -0.165 4.183 4.340 0.012 0.000 0.206 396 L C 2.120 178.997 176.870 0.011 0.000 1.074 396 L CA 1.419 56.276 54.840 0.029 0.000 0.745 396 L CB -0.259 41.828 42.059 0.047 0.000 0.898 396 L HN 0.013 nan 8.230 nan 0.000 0.433 397 I N -0.453 120.101 120.570 -0.027 0.000 2.208 397 I HA -0.263 3.914 4.170 0.012 0.000 0.245 397 I C 2.804 178.922 176.117 0.002 0.000 1.097 397 I CA 1.716 62.989 61.300 -0.045 0.000 1.363 397 I CB -1.818 36.087 38.000 -0.160 0.000 1.051 397 I HN 0.436 nan 8.210 nan 0.000 0.413 398 S N 0.335 116.010 115.700 -0.042 0.000 2.359 398 S HA -0.184 4.294 4.470 0.012 0.000 0.224 398 S C 2.334 176.994 174.600 0.099 0.000 1.035 398 S CA 2.026 60.226 58.200 0.001 0.000 1.018 398 S CB -0.187 63.003 63.200 -0.017 0.000 0.876 398 S HN 0.464 nan 8.310 nan 0.000 0.448 399 S N 1.281 117.029 115.700 0.081 0.000 2.365 399 S HA -0.073 4.404 4.470 0.012 0.000 0.225 399 S C 1.758 176.442 174.600 0.139 0.000 1.039 399 S CA 1.676 59.932 58.200 0.094 0.000 1.033 399 S CB -0.515 62.717 63.200 0.054 0.000 0.887 399 S HN 0.544 nan 8.310 nan 0.000 0.447 400 I N 0.138 120.797 120.570 0.148 0.000 2.252 400 I HA -0.165 4.012 4.170 0.012 0.000 0.245 400 I C 1.844 178.076 176.117 0.192 0.000 1.102 400 I CA 1.227 62.620 61.300 0.156 0.000 1.385 400 I CB -0.315 37.742 38.000 0.094 0.000 1.064 400 I HN 0.205 nan 8.210 nan 0.000 0.414 401 F N 1.072 121.030 119.950 0.013 0.000 2.234 401 F HA -0.202 4.332 4.527 0.012 0.000 0.299 401 F C 2.195 177.996 175.800 0.002 0.000 1.087 401 F CA 1.168 59.183 58.000 0.025 0.000 1.340 401 F CB -0.682 38.412 39.000 0.155 0.000 1.031 401 F HN 0.114 nan 8.300 nan 0.000 0.500 402 D N -0.611 119.924 120.400 0.224 0.000 2.117 402 D HA -0.186 4.461 4.640 0.012 0.000 0.198 402 D C 2.139 178.506 176.300 0.113 0.000 0.982 402 D CA 0.982 55.071 54.000 0.149 0.000 0.828 402 D CB -0.711 40.164 40.800 0.125 0.000 0.967 402 D HN 0.220 nan 8.370 nan 0.000 0.464 403 F N 1.440 121.373 119.950 -0.030 0.000 2.075 403 F HA -0.200 4.334 4.527 0.012 0.000 0.297 403 F C 2.555 178.262 175.800 -0.154 0.000 1.113 403 F CA 1.470 59.434 58.000 -0.061 0.000 1.218 403 F CB -0.486 38.489 39.000 -0.042 0.000 0.984 403 F HN -0.167 nan 8.300 nan 0.000 0.472 404 S N -0.801 114.725 115.700 -0.289 0.000 2.370 404 S HA -0.288 4.189 4.470 0.012 0.000 0.226 404 S C 2.295 176.438 174.600 -0.762 0.000 1.033 404 S CA 1.484 59.288 58.200 -0.659 0.000 1.011 404 S CB -0.835 61.820 63.200 -0.908 0.000 0.852 404 S HN 0.639 nan 8.310 nan 0.000 0.457 405 H N 0.917 119.604 119.070 -0.639 0.000 2.389 405 H HA -0.024 4.540 4.556 0.012 0.000 0.299 405 H C 2.448 177.648 175.328 -0.214 0.000 1.081 405 H CA 1.865 57.763 56.048 -0.251 0.000 1.345 405 H CB -0.392 29.392 29.762 0.036 0.000 1.393 405 H HN 0.593 nan 8.280 nan 0.000 0.520 406 S N -0.100 115.532 115.700 -0.115 0.000 2.406 406 S HA -0.083 4.394 4.470 0.012 0.000 0.228 406 S C 2.239 176.627 174.600 -0.353 0.000 1.020 406 S CA 0.618 58.726 58.200 -0.154 0.000 0.965 406 S CB -0.444 62.689 63.200 -0.111 0.000 0.798 406 S HN 0.190 nan 8.310 nan 0.000 0.488 407 L N 2.180 123.095 121.223 -0.514 0.000 2.141 407 L HA 0.133 4.480 4.340 0.012 0.000 0.209 407 L C 2.652 179.188 176.870 -0.556 0.000 1.094 407 L CA 1.418 55.909 54.840 -0.580 0.000 0.763 407 L CB -1.134 40.553 42.059 -0.620 0.000 0.908 407 L HN 0.325 nan 8.230 nan 0.000 0.437 408 S N -0.640 114.778 115.700 -0.470 0.000 2.402 408 S HA -0.101 4.376 4.470 0.012 0.000 0.229 408 S C 2.128 176.335 174.600 -0.654 0.000 1.021 408 S CA 0.862 58.797 58.200 -0.442 0.000 0.974 408 S CB -0.356 62.658 63.200 -0.310 0.000 0.800 408 S HN 0.527 nan 8.310 nan 0.000 0.484 409 A N 1.377 123.855 122.820 -0.570 0.000 2.024 409 A HA -0.046 4.281 4.320 0.012 0.000 0.220 409 A C 1.883 179.092 177.584 -0.625 0.000 1.164 409 A CA 1.141 52.851 52.037 -0.545 0.000 0.643 409 A CB -0.597 18.242 19.000 -0.267 0.000 0.806 409 A HN 0.403 nan 8.150 nan 0.000 0.451 410 L N -1.098 119.756 121.223 -0.615 0.000 2.275 410 L HA -0.096 4.252 4.340 0.012 0.000 0.215 410 L C 0.524 177.117 176.870 -0.461 0.000 1.119 410 L CA 0.942 55.425 54.840 -0.594 0.000 0.790 410 L CB -0.922 40.559 42.059 -0.963 0.000 0.919 410 L HN 0.580 nan 8.230 nan 0.000 0.443 411 H N -1.650 117.225 119.070 -0.325 0.000 2.672 411 H HA -0.181 4.383 4.556 0.012 0.000 0.325 411 H C -0.088 175.197 175.328 -0.071 0.000 1.158 411 H CA -0.016 55.934 56.048 -0.165 0.000 1.134 411 H CB -2.054 27.648 29.762 -0.100 0.000 1.553 411 H HN 0.038 nan 8.280 nan 0.000 0.419 412 F N 0.925 120.870 119.950 -0.008 0.000 2.563 412 F HA 0.052 4.586 4.527 0.012 0.000 0.363 412 F C 1.595 177.401 175.800 0.009 0.000 1.123 412 F CA 0.271 58.264 58.000 -0.012 0.000 1.307 412 F CB 0.564 39.531 39.000 -0.056 0.000 1.115 412 F HN 0.246 nan 8.300 nan 0.000 0.592 413 S N 2.129 117.979 115.700 0.251 0.000 2.645 413 S HA 0.219 4.697 4.470 0.012 0.000 0.266 413 S C 1.013 175.630 174.600 0.028 0.000 1.258 413 S CA -0.802 57.474 58.200 0.126 0.000 0.990 413 S CB 1.099 64.373 63.200 0.124 0.000 0.967 413 S HN 0.578 nan 8.310 nan 0.000 0.556 414 E N 1.251 121.455 120.200 0.008 0.000 2.038 414 E HA -0.182 4.176 4.350 0.012 0.000 0.195 414 E C 1.501 177.978 176.600 -0.204 0.000 1.000 414 E CA 1.653 58.014 56.400 -0.065 0.000 0.803 414 E CB -0.694 29.047 29.700 0.069 0.000 0.750 414 E HN 0.707 nan 8.360 nan 0.000 0.448 415 D N 0.899 121.229 120.400 -0.116 0.000 2.133 415 D HA -0.171 4.477 4.640 0.012 0.000 0.195 415 D C 1.887 178.012 176.300 -0.292 0.000 0.997 415 D CA 1.231 55.094 54.000 -0.227 0.000 0.840 415 D CB -0.283 40.349 40.800 -0.279 0.000 0.947 415 D HN 0.366 nan 8.370 nan 0.000 0.452 416 E N -0.089 120.011 120.200 -0.167 0.000 2.106 416 E HA -0.064 4.293 4.350 0.012 0.000 0.192 416 E C 2.328 178.623 176.600 -0.509 0.000 0.984 416 E CA 0.277 56.582 56.400 -0.159 0.000 0.806 416 E CB -0.002 29.707 29.700 0.016 0.000 0.750 416 E HN 0.302 nan 8.360 nan 0.000 0.458 417 I N 1.302 121.505 120.570 -0.612 0.000 2.163 417 I HA -0.310 3.867 4.170 0.012 0.000 0.243 417 I C 2.546 178.197 176.117 -0.776 0.000 1.085 417 I CA 1.010 61.875 61.300 -0.725 0.000 1.347 417 I CB -0.318 37.314 38.000 -0.613 0.000 1.044 417 I HN 0.109 nan 8.210 nan 0.000 0.408 418 A N 0.878 123.180 122.820 -0.863 0.000 1.865 418 A HA -0.204 4.123 4.320 0.012 0.000 0.217 418 A C 2.266 179.697 177.584 -0.254 0.000 1.191 418 A CA 1.701 53.373 52.037 -0.610 0.000 0.623 418 A CB -0.933 17.882 19.000 -0.307 0.000 0.826 418 A HN 0.386 nan 8.150 nan 0.000 0.444 419 L N -2.508 118.544 121.223 -0.284 0.000 2.072 419 L HA -0.120 4.227 4.340 0.012 0.000 0.205 419 L C 2.587 179.122 176.870 -0.558 0.000 1.079 419 L CA 1.443 56.130 54.840 -0.255 0.000 0.752 419 L CB -0.572 41.459 42.059 -0.046 0.000 0.906 419 L HN 0.568 nan 8.230 nan 0.000 0.436 420 Y N 1.229 120.982 120.300 -0.912 0.000 2.163 420 Y HA -0.280 4.278 4.550 0.013 0.000 0.288 420 Y C 2.906 178.523 175.900 -0.471 0.000 1.136 420 Y CA 1.975 59.498 58.100 -0.962 0.000 1.147 420 Y CB -0.721 37.232 38.460 -0.845 0.000 0.987 420 Y HN 0.293 nan 8.280 nan 0.000 0.509 421 T N -1.547 112.728 114.554 -0.465 0.000 2.915 421 T HA -0.094 4.263 4.350 0.012 0.000 0.269 421 T C 2.100 176.758 174.700 -0.069 0.000 1.071 421 T CA 1.020 62.921 62.100 -0.332 0.000 1.132 421 T CB -0.973 67.742 68.868 -0.255 0.000 0.878 421 T HN 0.354 nan 8.240 nan 0.000 0.479 422 A N 1.252 124.110 122.820 0.063 0.000 1.978 422 A HA 0.084 4.411 4.320 0.012 0.000 0.220 422 A C 2.274 179.799 177.584 -0.098 0.000 1.170 422 A CA 1.291 53.357 52.037 0.048 0.000 0.636 422 A CB -0.785 18.215 19.000 0.000 0.000 0.810 422 A HN 0.446 nan 8.150 nan 0.000 0.448 423 L N -0.044 121.060 121.223 -0.198 0.000 2.209 423 L HA -0.046 4.301 4.340 0.012 0.000 0.207 423 L C 2.681 179.443 176.870 -0.180 0.000 1.094 423 L CA 1.815 56.552 54.840 -0.171 0.000 0.790 423 L CB -0.440 41.501 42.059 -0.198 0.000 0.932 423 L HN 0.393 nan 8.230 nan 0.000 0.447 424 V N -3.150 116.575 119.914 -0.315 0.000 2.407 424 V HA -0.208 3.919 4.120 0.012 0.000 0.248 424 V C 2.304 178.337 176.094 -0.102 0.000 1.055 424 V CA 1.443 63.601 62.300 -0.237 0.000 1.049 424 V CB -0.736 30.890 31.823 -0.329 0.000 0.662 424 V HN 0.300 nan 8.190 nan 0.000 0.455 425 L N -0.015 121.158 121.223 -0.082 0.000 2.044 425 L HA 0.261 4.608 4.340 0.012 0.000 0.205 425 L C 1.389 178.258 176.870 -0.003 0.000 1.075 425 L CA 1.364 56.183 54.840 -0.036 0.000 0.747 425 L CB -0.518 41.506 42.059 -0.059 0.000 0.903 425 L HN 0.280 nan 8.230 nan 0.000 0.435 426 I N 1.515 122.076 120.570 -0.015 0.000 2.241 426 I HA 0.175 4.352 4.170 0.012 0.000 0.294 426 I C -0.164 175.963 176.117 0.016 0.000 1.145 426 I CA -0.034 61.281 61.300 0.025 0.000 1.261 426 I CB -0.884 37.129 38.000 0.022 0.000 1.475 426 I HN 0.216 nan 8.210 nan 0.000 0.533 427 N N 4.146 122.859 118.700 0.021 0.000 2.410 427 N HA 0.422 5.170 4.740 0.012 0.000 0.287 427 N C 0.322 175.825 175.510 -0.011 0.000 1.044 427 N CA -0.351 52.704 53.050 0.008 0.000 0.881 427 N CB 2.272 40.778 38.487 0.032 0.000 1.405 427 N HN 0.427 nan 8.380 nan 0.000 0.490 428 A N 2.751 125.516 122.820 -0.092 0.000 2.123 428 A HA -0.014 4.313 4.320 0.012 0.000 0.214 428 A C 1.022 178.540 177.584 -0.110 0.000 1.152 428 A CA 0.751 52.715 52.037 -0.122 0.000 0.728 428 A CB -0.429 18.467 19.000 -0.173 0.000 0.814 428 A HN 0.767 nan 8.150 nan 0.000 0.464 429 H N 0.418 119.512 119.070 0.040 0.000 2.547 429 H HA 0.078 4.641 4.556 0.012 0.000 0.272 429 H C 0.223 175.569 175.328 0.030 0.000 0.989 429 H CA 0.283 56.352 56.048 0.035 0.000 1.214 429 H CB -0.075 29.711 29.762 0.039 0.000 1.389 429 H HN 0.221 nan 8.280 nan 0.000 0.577 430 R N 2.575 123.147 120.500 0.121 0.000 2.494 430 R HA -0.007 4.340 4.340 0.012 0.000 0.291 430 R C -2.199 174.143 176.300 0.069 0.000 0.953 430 R CA -1.180 54.969 56.100 0.082 0.000 1.098 430 R CB -0.779 29.556 30.300 0.058 0.000 0.911 430 R HN 0.252 nan 8.270 nan 0.000 0.407 431 P HA 0.102 nan 4.420 nan 0.000 0.271 431 P C 0.610 177.928 177.300 0.031 0.000 1.216 431 P CA 0.192 63.319 63.100 0.044 0.000 0.776 431 P CB 0.878 32.600 31.700 0.036 0.000 0.881 432 G N 1.496 110.310 108.800 0.024 0.000 2.201 432 G HA2 -0.189 3.778 3.960 0.012 0.000 0.212 432 G HA3 -0.189 3.778 3.960 0.012 0.000 0.212 432 G C -0.008 174.896 174.900 0.008 0.000 0.994 432 G CA -0.406 44.703 45.100 0.014 0.000 0.644 432 G HN 0.465 nan 8.290 nan 0.000 0.508 433 L N 1.116 122.346 121.223 0.012 0.000 2.499 433 L HA 0.204 4.551 4.340 0.012 0.000 0.273 433 L C 1.889 178.757 176.870 -0.003 0.000 1.195 433 L CA 0.151 54.992 54.840 0.002 0.000 0.882 433 L CB 0.653 42.715 42.059 0.006 0.000 1.133 433 L HN 0.309 nan 8.230 nan 0.000 0.483 434 Q N 1.979 121.771 119.800 -0.014 0.000 2.089 434 Q HA -0.077 4.270 4.340 0.012 0.000 0.195 434 Q C 0.014 176.003 176.000 -0.017 0.000 0.963 434 Q CA 1.115 56.909 55.803 -0.016 0.000 0.834 434 Q CB 0.211 28.936 28.738 -0.022 0.000 0.906 434 Q HN 0.670 nan 8.270 nan 0.000 0.452 435 E N 0.521 120.706 120.200 -0.025 0.000 2.989 435 E HA 0.191 4.548 4.350 0.012 0.000 0.224 435 E C -0.000 176.585 176.600 -0.025 0.000 1.175 435 E CA -0.245 56.139 56.400 -0.027 0.000 1.300 435 E CB 0.627 30.305 29.700 -0.036 0.000 1.422 435 E HN 0.087 nan 8.360 nan 0.000 0.439 436 K N 1.250 121.640 120.400 -0.016 0.000 2.097 436 K HA -0.263 4.064 4.320 0.012 0.000 0.214 436 K C 2.092 178.678 176.600 -0.024 0.000 1.052 436 K CA 1.532 57.810 56.287 -0.014 0.000 0.932 436 K CB 0.098 32.598 32.500 -0.000 0.000 0.716 436 K HN 0.081 nan 8.250 nan 0.000 0.455 437 R N 1.068 121.554 120.500 -0.023 0.000 2.090 437 R HA -0.047 4.300 4.340 0.012 0.000 0.228 437 R C 1.793 178.075 176.300 -0.030 0.000 1.110 437 R CA 1.547 57.630 56.100 -0.029 0.000 0.973 437 R CB -0.090 30.194 30.300 -0.028 0.000 0.869 437 R HN 0.305 nan 8.270 nan 0.000 0.440 438 K N -0.077 120.306 120.400 -0.028 0.000 2.097 438 K HA -0.098 4.230 4.320 0.012 0.000 0.206 438 K C 1.957 178.546 176.600 -0.018 0.000 1.049 438 K CA 1.516 57.787 56.287 -0.027 0.000 0.933 438 K CB -0.399 32.081 32.500 -0.034 0.000 0.717 438 K HN 0.084 nan 8.250 nan 0.000 0.442 439 V N 1.848 121.751 119.914 -0.019 0.000 2.719 439 V HA -0.160 3.967 4.120 0.012 0.000 0.252 439 V C 1.632 177.726 176.094 -0.001 0.000 1.065 439 V CA 1.370 63.667 62.300 -0.005 0.000 1.086 439 V CB -0.262 31.560 31.823 -0.002 0.000 0.700 439 V HN 0.262 nan 8.190 nan 0.000 0.467 440 E N 0.115 120.304 120.200 -0.019 0.000 2.097 440 E HA -0.333 4.024 4.350 0.012 0.000 0.196 440 E C 2.209 178.832 176.600 0.039 0.000 1.000 440 E CA 1.941 58.334 56.400 -0.012 0.000 0.804 440 E CB -0.311 29.366 29.700 -0.038 0.000 0.740 440 E HN 0.729 nan 8.360 nan 0.000 0.454 441 Q N 0.789 120.596 119.800 0.013 0.000 2.030 441 Q HA -0.162 4.185 4.340 0.012 0.000 0.204 441 Q C 2.454 178.515 176.000 0.102 0.000 0.986 441 Q CA 1.358 57.179 55.803 0.030 0.000 0.843 441 Q CB -0.246 28.487 28.738 -0.009 0.000 0.904 441 Q HN 0.300 nan 8.270 nan 0.000 0.420 442 L N 0.510 121.773 121.223 0.067 0.000 2.013 442 L HA -0.291 4.056 4.340 0.012 0.000 0.212 442 L C 2.775 179.698 176.870 0.088 0.000 1.073 442 L CA 1.724 56.607 54.840 0.072 0.000 0.753 442 L CB -0.641 41.450 42.059 0.054 0.000 0.890 442 L HN 0.403 nan 8.230 nan 0.000 0.432 443 Q N -0.533 119.319 119.800 0.087 0.000 2.079 443 Q HA -0.269 4.079 4.340 0.012 0.000 0.200 443 Q C 2.339 178.410 176.000 0.119 0.000 0.974 443 Q CA 1.678 57.530 55.803 0.081 0.000 0.840 443 Q CB -0.335 28.434 28.738 0.051 0.000 0.898 443 Q HN 0.491 nan 8.270 nan 0.000 0.430 444 Y N 1.795 122.110 120.300 0.024 0.000 2.081 444 Y HA -0.306 4.251 4.550 0.012 0.000 0.280 444 Y C 1.860 177.790 175.900 0.050 0.000 1.163 444 Y CA 2.356 60.476 58.100 0.034 0.000 1.135 444 Y CB -0.315 38.154 38.460 0.014 0.000 0.970 444 Y HN 0.266 nan 8.280 nan 0.000 0.498 445 N N 0.306 119.093 118.700 0.145 0.000 2.188 445 N HA -0.152 4.595 4.740 0.012 0.000 0.184 445 N C 1.865 177.386 175.510 0.018 0.000 1.018 445 N CA 1.702 54.782 53.050 0.050 0.000 0.858 445 N CB -0.533 38.025 38.487 0.118 0.000 0.989 445 N HN 0.426 nan 8.380 nan 0.000 0.426 446 L N 1.073 122.325 121.223 0.048 0.000 2.156 446 L HA -0.069 4.278 4.340 0.012 0.000 0.208 446 L C 2.104 179.043 176.870 0.116 0.000 1.095 446 L CA 0.881 55.758 54.840 0.062 0.000 0.770 446 L CB -0.262 41.815 42.059 0.031 0.000 0.914 446 L HN 0.132 nan 8.230 nan 0.000 0.439 447 E N 0.196 120.454 120.200 0.096 0.000 2.077 447 E HA -0.233 4.125 4.350 0.012 0.000 0.193 447 E C 2.339 179.066 176.600 0.212 0.000 0.989 447 E CA 1.109 57.627 56.400 0.196 0.000 0.800 447 E CB -0.089 29.666 29.700 0.092 0.000 0.746 447 E HN 0.418 nan 8.360 nan 0.000 0.452 448 L N 0.214 121.437 121.223 -0.001 0.000 2.056 448 L HA -0.185 4.163 4.340 0.012 0.000 0.207 448 L C 2.484 179.425 176.870 0.119 0.000 1.078 448 L CA 0.985 55.814 54.840 -0.018 0.000 0.749 448 L CB -0.334 41.623 42.059 -0.170 0.000 0.901 448 L HN 0.175 nan 8.230 nan 0.000 0.433 449 A N -0.389 122.510 122.820 0.131 0.000 1.877 449 A HA -0.280 4.047 4.320 0.012 0.000 0.216 449 A C 2.127 179.887 177.584 0.294 0.000 1.186 449 A CA 1.563 53.714 52.037 0.190 0.000 0.620 449 A CB -0.835 18.248 19.000 0.137 0.000 0.822 449 A HN 0.399 nan 8.150 nan 0.000 0.443 450 F N 0.598 120.602 119.950 0.089 0.000 2.075 450 F HA -0.178 4.357 4.527 0.013 0.000 0.297 450 F C 2.215 178.030 175.800 0.025 0.000 1.113 450 F CA 2.134 60.162 58.000 0.046 0.000 1.218 450 F CB -1.073 37.933 39.000 0.010 0.000 0.984 450 F HN 0.419 nan 8.300 nan 0.000 0.472 451 H N -2.032 117.005 119.070 -0.055 0.000 2.387 451 H HA -0.175 4.388 4.556 0.012 0.000 0.299 451 H C 2.163 177.447 175.328 -0.074 0.000 1.099 451 H CA 2.159 58.108 56.048 -0.165 0.000 1.315 451 H CB -0.441 29.270 29.762 -0.086 0.000 1.380 451 H HN 0.412 nan 8.280 nan 0.000 0.513 452 H N -0.479 118.623 119.070 0.053 0.000 2.293 452 H HA -0.174 4.389 4.556 0.012 0.000 0.300 452 H C 2.455 177.782 175.328 -0.003 0.000 1.082 452 H CA 2.116 58.176 56.048 0.020 0.000 1.308 452 H CB -0.336 29.449 29.762 0.039 0.000 1.375 452 H HN 0.454 nan 8.280 nan 0.000 0.495 453 H N 0.317 119.313 119.070 -0.123 0.000 2.387 453 H HA -0.102 4.462 4.556 0.013 0.000 0.299 453 H C 2.258 177.461 175.328 -0.209 0.000 1.090 453 H CA 1.742 57.690 56.048 -0.167 0.000 1.332 453 H CB -0.064 29.701 29.762 0.005 0.000 1.386 453 H HN 0.395 nan 8.280 nan 0.000 0.516 454 L N 0.544 121.638 121.223 -0.215 0.000 2.017 454 L HA -0.212 4.135 4.340 0.012 0.000 0.208 454 L C 3.409 180.097 176.870 -0.303 0.000 1.073 454 L CA 1.391 56.058 54.840 -0.288 0.000 0.745 454 L CB -0.726 41.110 42.059 -0.371 0.000 0.894 454 L HN 0.456 nan 8.230 nan 0.000 0.432 455 C N -1.047 118.091 119.300 -0.269 0.000 2.435 455 C HA -0.067 4.401 4.460 0.012 0.000 0.279 455 C C 2.582 177.320 174.990 -0.420 0.000 1.321 455 C CA -0.010 58.851 59.018 -0.261 0.000 1.752 455 C CB -0.841 26.811 27.740 -0.147 0.000 1.959 455 C HN 0.382 nan 8.230 nan 0.000 0.500 456 K N 1.236 121.340 120.400 -0.492 0.000 2.113 456 K HA -0.145 4.182 4.320 0.012 0.000 0.208 456 K C 2.034 178.256 176.600 -0.629 0.000 1.047 456 K CA 2.280 58.244 56.287 -0.538 0.000 0.928 456 K CB -0.347 31.836 32.500 -0.529 0.000 0.716 456 K HN 0.829 nan 8.250 nan 0.000 0.446 457 T N -2.844 111.365 114.554 -0.575 0.000 3.105 457 T HA 0.065 4.422 4.350 0.012 0.000 0.253 457 T C 0.019 174.586 174.700 -0.223 0.000 1.047 457 T CA -0.287 61.575 62.100 -0.396 0.000 0.944 457 T CB -0.078 68.560 68.868 -0.383 0.000 1.016 457 T HN 0.250 nan 8.240 nan 0.000 0.544 458 H N 0.380 119.362 119.070 -0.147 0.000 2.899 458 H HA -0.110 4.453 4.556 0.012 0.000 0.282 458 H C 0.518 175.794 175.328 -0.087 0.000 1.198 458 H CA 0.646 56.633 56.048 -0.101 0.000 1.140 458 H CB -1.308 28.408 29.762 -0.077 0.000 1.317 458 H HN 0.416 nan 8.280 nan 0.000 0.375 459 R N 0.208 120.679 120.500 -0.048 0.000 2.523 459 R HA 0.346 4.693 4.340 0.012 0.000 0.216 459 R C 1.535 177.787 176.300 -0.081 0.000 1.279 459 R CA 0.225 56.300 56.100 -0.042 0.000 1.015 459 R CB 0.403 30.683 30.300 -0.033 0.000 1.756 459 R HN 0.458 nan 8.270 nan 0.000 0.528 460 Q N -1.374 118.363 119.800 -0.105 0.000 7.273 460 Q HA -0.204 4.143 4.340 0.012 0.000 0.341 460 Q C 1.143 177.107 176.000 -0.061 0.000 1.024 460 Q CA 1.035 56.768 55.803 -0.117 0.000 0.610 460 Q CB -1.805 26.876 28.738 -0.094 0.000 0.319 460 Q HN 0.655 nan 8.270 nan 0.000 0.937 461 S N 0.637 116.315 115.700 -0.037 0.000 2.441 461 S HA -0.193 4.284 4.470 0.012 0.000 0.242 461 S C 1.479 176.061 174.600 -0.031 0.000 1.018 461 S CA 1.594 59.780 58.200 -0.024 0.000 0.988 461 S CB -0.693 62.497 63.200 -0.016 0.000 0.778 461 S HN 0.671 nan 8.310 nan 0.000 0.498 462 I N -2.349 118.196 120.570 -0.042 0.000 3.793 462 I HA 0.274 4.451 4.170 0.012 0.000 0.315 462 I C 1.559 177.654 176.117 -0.037 0.000 1.275 462 I CA 0.063 61.338 61.300 -0.042 0.000 1.214 462 I CB -0.261 37.723 38.000 -0.027 0.000 1.018 462 I HN 0.028 nan 8.210 nan 0.000 0.439 463 L N 1.691 122.888 121.223 -0.043 0.000 2.093 463 L HA 0.018 4.365 4.340 0.012 0.000 0.208 463 L C 2.650 179.535 176.870 0.026 0.000 1.085 463 L CA 2.082 56.912 54.840 -0.016 0.000 0.755 463 L CB -1.372 40.681 42.059 -0.009 0.000 0.904 463 L HN 0.487 nan 8.230 nan 0.000 0.435 464 A N -1.068 121.762 122.820 0.016 0.000 2.021 464 A HA -0.150 4.177 4.320 0.012 0.000 0.216 464 A C 2.290 179.879 177.584 0.008 0.000 1.163 464 A CA 1.089 53.139 52.037 0.023 0.000 0.676 464 A CB -0.226 18.785 19.000 0.019 0.000 0.818 464 A HN 0.288 nan 8.150 nan 0.000 0.453 465 K N -0.690 119.700 120.400 -0.016 0.000 2.288 465 K HA 0.035 4.363 4.320 0.012 0.000 0.201 465 K C 0.256 176.824 176.600 -0.053 0.000 1.048 465 K CA 0.156 56.416 56.287 -0.044 0.000 0.956 465 K CB -0.377 32.077 32.500 -0.076 0.000 0.746 465 K HN 0.261 nan 8.250 nan 0.000 0.461 466 L N 2.784 123.989 121.223 -0.031 0.000 2.483 466 L HA 0.103 4.450 4.340 0.012 0.000 0.276 466 L C -1.913 174.986 176.870 0.047 0.000 1.213 466 L CA -1.840 52.985 54.840 -0.026 0.000 0.843 466 L CB -0.125 41.926 42.059 -0.014 0.000 1.107 466 L HN 0.211 nan 8.230 nan 0.000 0.487 467 P HA 0.145 nan 4.420 nan 0.000 0.269 467 P C -2.568 174.853 177.300 0.203 0.000 1.209 467 P CA -0.971 62.246 63.100 0.195 0.000 0.776 467 P CB -0.397 31.540 31.700 0.396 0.000 0.876 468 P HA 0.058 nan 4.420 nan 0.000 0.272 468 P C -0.143 177.250 177.300 0.155 0.000 1.230 468 P CA -0.203 62.983 63.100 0.145 0.000 0.788 468 P CB 0.350 32.112 31.700 0.104 0.000 0.949 469 K N 0.327 120.803 120.400 0.127 0.000 3.540 469 K HA -0.181 4.147 4.320 0.012 0.000 0.274 469 K C 1.161 177.814 176.600 0.088 0.000 0.890 469 K CA 0.599 56.950 56.287 0.108 0.000 0.701 469 K CB -1.787 30.796 32.500 0.137 0.000 1.523 469 K HN 0.800 nan 8.250 nan 0.000 0.450 470 G N 1.031 109.872 108.800 0.069 0.000 2.587 470 G HA2 -0.153 3.814 3.960 0.012 0.000 0.197 470 G HA3 -0.153 3.814 3.960 0.012 0.000 0.197 470 G C 0.912 175.838 174.900 0.043 0.000 1.540 470 G CA 1.019 46.150 45.100 0.051 0.000 0.910 470 G HN 0.353 nan 8.290 nan 0.000 0.437 471 K N -1.332 119.084 120.400 0.027 0.000 10.341 471 K HA -0.243 4.084 4.320 0.012 0.000 0.518 471 K C 2.275 178.800 176.600 -0.125 0.000 0.380 471 K CA 2.188 58.474 56.287 -0.002 0.000 1.946 471 K CB -1.677 30.871 32.500 0.080 0.000 0.755 471 K HN 0.310 nan 8.250 nan 0.000 1.155 472 L N 1.115 122.250 121.223 -0.147 0.000 2.083 472 L HA -0.145 4.202 4.340 0.012 0.000 0.209 472 L C 2.759 179.548 176.870 -0.134 0.000 1.083 472 L CA 1.988 56.673 54.840 -0.258 0.000 0.752 472 L CB -0.372 41.598 42.059 -0.148 0.000 0.899 472 L HN 0.434 nan 8.230 nan 0.000 0.433 473 R N -0.739 119.730 120.500 -0.051 0.000 2.096 473 R HA -0.171 4.177 4.340 0.012 0.000 0.235 473 R C 2.316 178.607 176.300 -0.014 0.000 1.127 473 R CA 1.791 57.883 56.100 -0.013 0.000 0.968 473 R CB -0.646 29.662 30.300 0.013 0.000 0.861 473 R HN 0.128 nan 8.270 nan 0.000 0.440 474 S N 0.164 115.847 115.700 -0.029 0.000 2.387 474 S HA -0.041 4.436 4.470 0.012 0.000 0.226 474 S C 1.860 176.443 174.600 -0.029 0.000 1.026 474 S CA 0.603 58.793 58.200 -0.017 0.000 0.972 474 S CB -0.140 63.051 63.200 -0.014 0.000 0.814 474 S HN 0.307 nan 8.310 nan 0.000 0.477 475 L N 1.600 122.771 121.223 -0.086 0.000 2.017 475 L HA -0.053 4.294 4.340 0.012 0.000 0.208 475 L C 2.780 179.631 176.870 -0.031 0.000 1.073 475 L CA 1.579 56.358 54.840 -0.101 0.000 0.745 475 L CB -1.366 40.538 42.059 -0.258 0.000 0.894 475 L HN 0.453 nan 8.230 nan 0.000 0.432 476 C N -1.685 117.604 119.300 -0.018 0.000 2.432 476 C HA -0.146 4.322 4.460 0.012 0.000 0.277 476 C C 2.918 177.964 174.990 0.094 0.000 1.249 476 C CA 1.059 60.117 59.018 0.068 0.000 1.725 476 C CB -0.989 26.796 27.740 0.076 0.000 2.028 476 C HN 0.558 nan 8.230 nan 0.000 0.477 477 S N 0.140 115.874 115.700 0.056 0.000 2.353 477 S HA -0.281 4.197 4.470 0.012 0.000 0.222 477 S C 1.847 176.478 174.600 0.052 0.000 1.035 477 S CA 1.482 59.712 58.200 0.051 0.000 1.025 477 S CB -0.539 62.683 63.200 0.036 0.000 0.902 477 S HN 0.673 nan 8.310 nan 0.000 0.440 478 Q N 0.041 119.873 119.800 0.054 0.000 2.133 478 Q HA -0.245 4.103 4.340 0.012 0.000 0.208 478 Q C 2.179 178.246 176.000 0.111 0.000 0.991 478 Q CA 1.772 57.617 55.803 0.069 0.000 0.867 478 Q CB -0.266 28.505 28.738 0.055 0.000 0.911 478 Q HN 0.757 nan 8.270 nan 0.000 0.417 479 H N -0.785 118.292 119.070 0.012 0.000 2.357 479 H HA -0.084 4.479 4.556 0.011 0.000 0.301 479 H C 1.932 177.306 175.328 0.077 0.000 1.082 479 H CA 1.326 57.379 56.048 0.008 0.000 1.342 479 H CB 0.206 29.903 29.762 -0.108 0.000 1.389 479 H HN 0.113 nan 8.280 nan 0.000 0.511 480 V N 1.401 121.188 119.914 -0.212 0.000 2.358 480 V HA -0.205 3.922 4.120 0.012 0.000 0.246 480 V C 2.318 178.395 176.094 -0.027 0.000 1.047 480 V CA 2.027 64.221 62.300 -0.176 0.000 1.035 480 V CB -0.436 31.369 31.823 -0.029 0.000 0.658 480 V HN 0.433 nan 8.190 nan 0.000 0.452 481 E N -0.442 119.773 120.200 0.024 0.000 2.049 481 E HA -0.249 4.108 4.350 0.012 0.000 0.198 481 E C 2.548 179.207 176.600 0.098 0.000 1.007 481 E CA 1.397 57.831 56.400 0.056 0.000 0.809 481 E CB -0.167 29.569 29.700 0.061 0.000 0.749 481 E HN 0.331 nan 8.360 nan 0.000 0.450 482 R N 0.282 120.873 120.500 0.152 0.000 2.081 482 R HA -0.136 4.212 4.340 0.012 0.000 0.235 482 R C 2.483 178.977 176.300 0.324 0.000 1.131 482 R CA 0.765 57.031 56.100 0.276 0.000 0.960 482 R CB -0.855 29.658 30.300 0.355 0.000 0.856 482 R HN 0.218 nan 8.270 nan 0.000 0.436 483 L N 1.508 122.913 121.223 0.303 0.000 2.079 483 L HA -0.189 4.159 4.340 0.012 0.000 0.210 483 L C 2.113 179.038 176.870 0.091 0.000 1.081 483 L CA 1.823 56.781 54.840 0.196 0.000 0.752 483 L CB -0.488 41.701 42.059 0.216 0.000 0.896 483 L HN 0.063 nan 8.230 nan 0.000 0.433 484 Q N -0.600 119.247 119.800 0.079 0.000 2.119 484 Q HA -0.085 4.263 4.340 0.012 0.000 0.201 484 Q C 2.183 178.206 176.000 0.038 0.000 0.972 484 Q CA 2.016 57.846 55.803 0.046 0.000 0.847 484 Q CB -0.164 28.596 28.738 0.036 0.000 0.903 484 Q HN 0.622 nan 8.270 nan 0.000 0.433 485 I N -0.348 120.263 120.570 0.069 0.000 2.179 485 I HA -0.275 3.903 4.170 0.012 0.000 0.242 485 I C 1.905 178.051 176.117 0.049 0.000 1.088 485 I CA 1.034 62.385 61.300 0.085 0.000 1.357 485 I CB -0.282 37.790 38.000 0.120 0.000 1.051 485 I HN 0.230 nan 8.210 nan 0.000 0.409 486 F N 1.759 121.617 119.950 -0.153 0.000 2.065 486 F HA -0.313 4.220 4.527 0.010 0.000 0.298 486 F C 2.642 178.312 175.800 -0.216 0.000 1.112 486 F CA 1.873 59.679 58.000 -0.323 0.000 1.212 486 F CB -0.623 37.739 39.000 -1.064 0.000 0.975 486 F HN 0.067 nan 8.300 nan 0.000 0.476 487 Q N -1.046 118.525 119.800 -0.381 0.000 2.152 487 Q HA -0.331 4.017 4.340 0.012 0.000 0.206 487 Q C 2.166 177.988 176.000 -0.296 0.000 0.985 487 Q CA 1.935 57.520 55.803 -0.363 0.000 0.863 487 Q CB -0.708 27.945 28.738 -0.143 0.000 0.904 487 Q HN 0.668 nan 8.270 nan 0.000 0.422 488 H N 0.783 119.694 119.070 -0.265 0.000 2.352 488 H HA -0.123 4.440 4.556 0.012 0.000 0.299 488 H C 1.631 176.756 175.328 -0.339 0.000 1.097 488 H CA 1.812 57.719 56.048 -0.234 0.000 1.311 488 H CB -0.177 29.490 29.762 -0.157 0.000 1.377 488 H HN 0.153 nan 8.280 nan 0.000 0.504 489 L N -0.831 119.940 121.223 -0.752 0.000 2.446 489 L HA 0.095 4.443 4.340 0.012 0.000 0.219 489 L C 0.418 176.516 176.870 -1.286 0.000 1.116 489 L CA 0.451 54.667 54.840 -1.039 0.000 0.844 489 L CB 0.123 41.657 42.059 -0.874 0.000 0.970 489 L HN 0.341 nan 8.230 nan 0.000 0.457 490 H N -1.437 117.229 119.070 -0.674 0.000 2.597 490 H HA 0.223 4.786 4.556 0.011 0.000 0.225 490 H C -2.013 172.979 175.328 -0.559 0.000 1.422 490 H CA -1.378 54.270 56.048 -0.667 0.000 1.335 490 H CB 0.539 29.748 29.762 -0.921 0.000 1.783 490 H HN -0.042 nan 8.280 nan 0.000 0.513 491 P HA -0.138 nan 4.420 nan 0.000 0.215 491 P C 1.631 178.818 177.300 -0.190 0.000 1.153 491 P CA 0.735 63.691 63.100 -0.241 0.000 0.853 491 P CB 0.825 32.416 31.700 -0.182 0.000 0.788 492 I N -1.002 119.466 120.570 -0.169 0.000 3.427 492 I HA -0.055 4.123 4.170 0.012 0.000 0.288 492 I C 1.706 177.762 176.117 -0.101 0.000 1.249 492 I CA 0.689 61.920 61.300 -0.115 0.000 1.421 492 I CB -0.480 37.464 38.000 -0.094 0.000 1.086 492 I HN -0.227 nan 8.210 nan 0.000 0.448 493 V N 1.302 121.135 119.914 -0.134 0.000 2.231 493 V HA -0.316 3.811 4.120 0.012 0.000 0.248 493 V C 2.685 178.668 176.094 -0.184 0.000 1.054 493 V CA 2.192 64.448 62.300 -0.073 0.000 1.015 493 V CB -0.808 31.011 31.823 -0.006 0.000 0.638 493 V HN 0.263 nan 8.190 nan 0.000 0.444 494 V N -0.524 119.132 119.914 -0.429 0.000 2.233 494 V HA -0.373 3.754 4.120 0.012 0.000 0.247 494 V C 2.429 178.464 176.094 -0.098 0.000 1.050 494 V CA 2.577 64.541 62.300 -0.560 0.000 1.010 494 V CB -0.744 30.846 31.823 -0.388 0.000 0.637 494 V HN 0.640 nan 8.190 nan 0.000 0.444 495 Q N -0.613 119.152 119.800 -0.059 0.000 2.226 495 Q HA -0.168 4.179 4.340 0.012 0.000 0.204 495 Q C 1.867 177.898 176.000 0.052 0.000 0.975 495 Q CA 1.875 57.687 55.803 0.016 0.000 0.866 495 Q CB -0.074 28.659 28.738 -0.008 0.000 0.915 495 Q HN 0.673 nan 8.270 nan 0.000 0.440 496 A N -1.338 121.511 122.820 0.048 0.000 2.211 496 A HA 0.472 4.799 4.320 0.012 0.000 0.208 496 A C 1.552 179.209 177.584 0.121 0.000 1.250 496 A CA 0.548 52.627 52.037 0.070 0.000 0.935 496 A CB 0.293 19.313 19.000 0.034 0.000 0.982 496 A HN 0.372 nan 8.150 nan 0.000 0.490 497 A N -0.963 121.968 122.820 0.184 0.000 2.013 497 A HA 0.553 4.880 4.320 0.012 0.000 0.204 497 A C 0.251 178.073 177.584 0.396 0.000 1.262 497 A CA -0.034 52.161 52.037 0.264 0.000 0.800 497 A CB -0.186 18.992 19.000 0.296 0.000 0.909 497 A HN 0.228 nan 8.150 nan 0.000 0.472 498 F N 1.147 121.179 119.950 0.137 0.000 2.506 498 F HA 0.354 4.886 4.527 0.008 0.000 0.351 498 F C -2.077 173.813 175.800 0.150 0.000 1.136 498 F CA -2.490 55.590 58.000 0.135 0.000 1.298 498 F CB -0.182 38.932 39.000 0.190 0.000 1.145 498 F HN -0.008 nan 8.300 nan 0.000 0.593 499 P HA 0.024 nan 4.420 nan 0.000 0.265 499 P C -2.072 175.418 177.300 0.317 0.000 1.193 499 P CA -0.663 62.582 63.100 0.241 0.000 0.765 499 P CB 0.216 32.038 31.700 0.203 0.000 0.823 500 P HA -0.182 nan 4.420 nan 0.000 0.215 500 P C 1.444 178.858 177.300 0.190 0.000 1.153 500 P CA 0.826 64.043 63.100 0.195 0.000 0.853 500 P CB -0.183 31.594 31.700 0.129 0.000 0.788 501 L N -1.493 119.833 121.223 0.170 0.000 2.042 501 L HA -0.202 4.145 4.340 0.012 0.000 0.210 501 L C 2.401 179.363 176.870 0.154 0.000 1.076 501 L CA 1.820 56.736 54.840 0.127 0.000 0.749 501 L CB -1.495 40.626 42.059 0.103 0.000 0.893 501 L HN -0.077 nan 8.230 nan 0.000 0.432 502 Y N 0.341 120.750 120.300 0.181 0.000 2.163 502 Y HA -0.278 4.277 4.550 0.009 0.000 0.288 502 Y C 2.741 178.865 175.900 0.373 0.000 1.136 502 Y CA 2.344 60.653 58.100 0.348 0.000 1.147 502 Y CB -0.184 38.538 38.460 0.437 0.000 0.987 502 Y HN 0.286 nan 8.280 nan 0.000 0.509 503 K N 0.552 121.297 120.400 0.574 0.000 2.020 503 K HA -0.328 3.999 4.320 0.012 0.000 0.212 503 K C 2.166 178.858 176.600 0.153 0.000 1.050 503 K CA 2.196 58.718 56.287 0.393 0.000 0.929 503 K CB -0.406 32.290 32.500 0.328 0.000 0.714 503 K HN 0.505 nan 8.250 nan 0.000 0.443 504 E N 0.264 120.517 120.200 0.087 0.000 2.160 504 E HA -0.182 4.176 4.350 0.012 0.000 0.195 504 E C 1.937 178.470 176.600 -0.113 0.000 0.991 504 E CA 1.243 57.643 56.400 -0.000 0.000 0.810 504 E CB -0.002 29.701 29.700 0.005 0.000 0.742 504 E HN 0.408 nan 8.360 nan 0.000 0.466 505 L N -1.026 120.024 121.223 -0.289 0.000 2.249 505 L HA 0.045 4.392 4.340 0.012 0.000 0.207 505 L C 1.482 177.992 176.870 -0.599 0.000 1.090 505 L CA 0.534 55.023 54.840 -0.586 0.000 0.802 505 L CB 0.039 41.419 42.059 -1.133 0.000 0.947 505 L HN 0.191 nan 8.230 nan 0.000 0.453 506 F N -2.378 117.508 119.950 -0.107 0.000 2.712 506 F HA 0.206 4.741 4.527 0.013 0.000 0.297 506 F C 1.184 176.946 175.800 -0.063 0.000 1.114 506 F CA -0.272 57.641 58.000 -0.146 0.000 1.305 506 F CB 0.732 39.503 39.000 -0.381 0.000 1.086 506 F HN -0.147 nan 8.300 nan 0.000 0.599 507 S N 0.000 115.774 115.700 0.123 0.000 2.498 507 S HA 0.000 4.477 4.470 0.012 0.000 0.327 507 S CA 0.000 58.259 58.200 0.099 0.000 1.107 507 S CB 0.000 63.276 63.200 0.127 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517