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 1uer_1_B DATA FIRST_RESID 201 DATA SEQUENCE MTHELISLPY AVDALAPVIS KETVEFHHGK HLKTYVDNLN KLIIGTEFEN DATA SEQUENCE ADLNTIVQKS EGGIFNNAGQ TLNHNLYFTQ FRPGKGGAPK GKLGEAIDKQ DATA SEQUENCE FGSFEKFKEE FNTAGTTLFG SGWVWLASDA NGKLSIEKEP NAGNPVRKGL DATA SEQUENCE NPLLGFDVWE HAYYLTYQNR RADHLKDLWS IVDWDIVESR Y 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.155 176.300 -0.242 0.000 1.140 201 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 201 M CB 0.000 32.431 32.600 -0.282 0.000 1.302 202 T N 4.047 118.469 114.554 -0.221 0.000 2.853 202 T HA 0.414 4.764 4.350 0.001 0.000 0.317 202 T C -0.502 174.079 174.700 -0.198 0.000 1.059 202 T CA -0.296 61.724 62.100 -0.135 0.000 0.954 202 T CB -0.142 68.693 68.868 -0.055 0.000 0.994 202 T HN 0.443 nan 8.240 nan 0.000 0.479 203 H N 2.943 122.017 119.070 0.007 0.000 2.815 203 H HA 0.195 4.751 4.556 0.001 0.000 0.350 203 H C 0.415 175.744 175.328 0.002 0.000 1.080 203 H CA 0.283 56.334 56.048 0.005 0.000 1.433 203 H CB 1.081 30.844 29.762 0.002 0.000 1.432 203 H HN 0.595 nan 8.280 nan 0.000 0.592 204 E N 1.260 121.514 120.200 0.090 0.000 2.227 204 E HA 0.231 4.582 4.350 0.001 0.000 0.268 204 E C -0.488 176.146 176.600 0.057 0.000 0.990 204 E CA -1.098 55.333 56.400 0.052 0.000 0.856 204 E CB 1.809 31.527 29.700 0.029 0.000 1.159 204 E HN 0.211 nan 8.360 nan 0.000 0.401 205 L N 3.265 124.503 121.223 0.025 0.000 2.278 205 L HA 0.273 4.613 4.340 0.001 0.000 0.287 205 L C -0.737 176.166 176.870 0.054 0.000 1.072 205 L CA -0.370 54.471 54.840 0.002 0.000 0.819 205 L CB 0.025 42.044 42.059 -0.066 0.000 1.176 205 L HN 0.404 nan 8.230 nan 0.000 0.435 206 I N 2.143 122.777 120.570 0.106 0.000 2.813 206 I HA 0.247 4.417 4.170 0.001 0.000 0.287 206 I C 0.524 176.727 176.117 0.144 0.000 1.196 206 I CA 0.361 61.736 61.300 0.124 0.000 1.421 206 I CB -0.055 38.034 38.000 0.148 0.000 1.365 206 I HN 0.602 nan 8.210 nan 0.000 0.591 207 S N 5.815 121.535 115.700 0.033 0.000 2.513 207 S HA 0.515 4.986 4.470 0.001 0.000 0.276 207 S C -0.023 174.467 174.600 -0.183 0.000 1.254 207 S CA -0.697 57.471 58.200 -0.054 0.000 1.053 207 S CB 0.558 63.725 63.200 -0.055 0.000 0.958 207 S HN 0.464 nan 8.310 nan 0.000 0.491 208 L N 4.851 125.839 121.223 -0.392 0.000 2.410 208 L HA 0.232 4.573 4.340 0.001 0.000 0.273 208 L C -1.144 175.401 176.870 -0.541 0.000 1.152 208 L CA -1.388 53.076 54.840 -0.627 0.000 0.855 208 L CB 0.321 41.861 42.059 -0.865 0.000 1.129 208 L HN 0.508 nan 8.230 nan 0.000 0.463 209 P HA 0.018 nan 4.420 nan 0.000 0.253 209 P C -1.146 176.053 177.300 -0.168 0.000 1.281 209 P CA 0.513 63.445 63.100 -0.280 0.000 0.792 209 P CB -0.112 31.531 31.700 -0.095 0.000 1.193 210 Y N -3.339 116.950 120.300 -0.018 0.000 2.670 210 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 210 Y C -0.411 175.468 175.900 -0.035 0.000 1.185 210 Y CA -2.617 55.477 58.100 -0.011 0.000 1.053 210 Y CB 0.073 38.541 38.460 0.013 0.000 1.298 210 Y HN -0.095 nan 8.280 nan 0.000 0.459 211 A N 0.933 123.874 122.820 0.202 0.000 2.425 211 A HA 0.410 4.731 4.320 0.001 0.000 0.242 211 A C 1.336 179.022 177.584 0.171 0.000 1.077 211 A CA 0.045 52.149 52.037 0.111 0.000 0.781 211 A CB 0.032 19.078 19.000 0.076 0.000 1.020 211 A HN 1.645 nan 8.150 nan 0.000 0.494 212 V N -0.905 119.054 119.914 0.076 0.000 2.688 212 V HA -0.145 3.975 4.120 0.001 0.000 0.256 212 V C 1.049 177.202 176.094 0.099 0.000 1.084 212 V CA 2.309 64.658 62.300 0.082 0.000 1.103 212 V CB -0.971 30.865 31.823 0.022 0.000 0.688 212 V HN 0.866 nan 8.190 nan 0.000 0.480 213 D N 0.234 120.678 120.400 0.074 0.000 2.363 213 D HA 0.303 4.944 4.640 0.001 0.000 0.214 213 D C 1.670 177.985 176.300 0.025 0.000 1.093 213 D CA 0.642 54.671 54.000 0.048 0.000 0.837 213 D CB 0.445 41.264 40.800 0.032 0.000 0.948 213 D HN 0.499 nan 8.370 nan 0.000 0.507 214 A N 0.576 123.417 122.820 0.034 0.000 2.015 214 A HA 0.020 4.341 4.320 0.001 0.000 0.219 214 A C 2.018 179.516 177.584 -0.144 0.000 1.163 214 A CA 0.684 52.696 52.037 -0.041 0.000 0.646 214 A CB -0.506 18.483 19.000 -0.018 0.000 0.806 214 A HN 0.343 nan 8.150 nan 0.000 0.448 215 L N -0.706 120.416 121.223 -0.168 0.000 2.607 215 L HA 0.278 4.619 4.340 0.001 0.000 0.228 215 L C 1.161 177.963 176.870 -0.114 0.000 1.123 215 L CA -0.194 54.520 54.840 -0.211 0.000 0.890 215 L CB -0.390 41.493 42.059 -0.293 0.000 1.103 215 L HN 0.330 nan 8.230 nan 0.000 0.468 216 A N 1.469 124.258 122.820 -0.052 0.000 2.425 216 A HA 0.293 4.614 4.320 0.001 0.000 0.242 216 A C -0.948 176.618 177.584 -0.030 0.000 1.077 216 A CA -0.719 51.306 52.037 -0.020 0.000 0.781 216 A CB -0.190 18.810 19.000 -0.000 0.000 1.020 216 A HN 0.095 nan 8.150 nan 0.000 0.494 217 P HA 0.016 nan 4.420 nan 0.000 0.240 217 P C 1.167 178.489 177.300 0.036 0.000 1.190 217 P CA 0.492 63.588 63.100 -0.006 0.000 0.781 217 P CB 0.036 31.721 31.700 -0.025 0.000 0.931 218 V N 0.478 120.413 119.914 0.036 0.000 2.407 218 V HA -0.113 4.007 4.120 0.001 0.000 0.248 218 V C 1.579 177.780 176.094 0.178 0.000 1.055 218 V CA 1.393 63.761 62.300 0.114 0.000 1.049 218 V CB -0.563 31.212 31.823 -0.081 0.000 0.662 218 V HN 0.071 nan 8.190 nan 0.000 0.455 219 I N 0.814 121.417 120.570 0.055 0.000 2.493 219 I HA 0.248 4.418 4.170 0.001 0.000 0.279 219 I C 0.365 176.545 176.117 0.106 0.000 1.045 219 I CA -0.237 61.137 61.300 0.123 0.000 1.106 219 I CB 1.638 39.678 38.000 0.067 0.000 1.216 219 I HN 0.189 nan 8.210 nan 0.000 0.459 220 S N 4.942 120.718 115.700 0.128 0.000 2.580 220 S HA 0.106 4.577 4.470 0.001 0.000 0.266 220 S C 1.288 175.962 174.600 0.123 0.000 1.354 220 S CA -0.238 58.021 58.200 0.098 0.000 1.008 220 S CB 1.396 64.647 63.200 0.085 0.000 0.898 220 S HN 0.770 nan 8.310 nan 0.000 0.555 221 K N 0.864 121.319 120.400 0.091 0.000 2.020 221 K HA -0.223 4.098 4.320 0.001 0.000 0.212 221 K C 1.827 178.495 176.600 0.114 0.000 1.050 221 K CA 2.166 58.506 56.287 0.088 0.000 0.929 221 K CB -0.454 32.080 32.500 0.055 0.000 0.714 221 K HN 0.750 nan 8.250 nan 0.000 0.443 222 E N -0.086 120.196 120.200 0.136 0.000 2.085 222 E HA -0.143 4.208 4.350 0.001 0.000 0.194 222 E C 1.987 178.792 176.600 0.341 0.000 0.994 222 E CA 1.960 58.485 56.400 0.209 0.000 0.801 222 E CB -0.388 29.457 29.700 0.241 0.000 0.743 222 E HN 0.335 nan 8.360 nan 0.000 0.453 223 T N 0.137 114.875 114.554 0.305 0.000 2.746 223 T HA -0.110 4.241 4.350 0.001 0.000 0.267 223 T C 1.975 176.931 174.700 0.427 0.000 1.039 223 T CA 1.144 63.465 62.100 0.368 0.000 1.142 223 T CB -0.246 68.801 68.868 0.299 0.000 0.866 223 T HN -0.026 nan 8.240 nan 0.000 0.444 224 V N 1.452 121.568 119.914 0.337 0.000 2.343 224 V HA -0.163 3.957 4.120 0.001 0.000 0.247 224 V C 2.441 178.667 176.094 0.220 0.000 1.051 224 V CA 1.643 64.136 62.300 0.322 0.000 1.036 224 V CB -0.590 31.364 31.823 0.218 0.000 0.654 224 V HN 0.543 nan 8.190 nan 0.000 0.451 225 E N -0.554 119.715 120.200 0.117 0.000 2.085 225 E HA -0.213 4.138 4.350 0.001 0.000 0.194 225 E C 2.050 178.599 176.600 -0.086 0.000 0.994 225 E CA 1.636 58.008 56.400 -0.046 0.000 0.801 225 E CB -0.182 29.398 29.700 -0.199 0.000 0.743 225 E HN 0.606 nan 8.360 nan 0.000 0.453 226 F N -0.517 119.531 119.950 0.163 0.000 2.179 226 F HA -0.024 4.503 4.527 0.001 0.000 0.292 226 F C 2.323 178.315 175.800 0.320 0.000 1.089 226 F CA 1.219 59.324 58.000 0.176 0.000 1.295 226 F CB -0.566 38.541 39.000 0.177 0.000 1.041 226 F HN 0.099 nan 8.300 nan 0.000 0.487 227 H N -1.655 117.681 119.070 0.444 0.000 2.293 227 H HA -0.217 4.339 4.556 0.001 0.000 0.300 227 H C 2.484 178.018 175.328 0.343 0.000 1.082 227 H CA 1.832 58.113 56.048 0.388 0.000 1.308 227 H CB -0.090 29.991 29.762 0.531 0.000 1.375 227 H HN 0.205 nan 8.280 nan 0.000 0.495 228 H N -0.494 118.697 119.070 0.202 0.000 2.329 228 H HA -0.022 4.534 4.556 0.001 0.000 0.306 228 H C 2.274 177.547 175.328 -0.091 0.000 1.062 228 H CA 1.251 57.192 56.048 -0.178 0.000 1.364 228 H CB -0.235 29.130 29.762 -0.661 0.000 1.409 228 H HN 0.484 nan 8.280 nan 0.000 0.519 229 G N 0.575 109.361 108.800 -0.024 0.000 2.443 229 G HA2 -0.127 3.833 3.960 0.001 0.000 0.219 229 G HA3 -0.127 3.833 3.960 0.001 0.000 0.219 229 G C 1.638 176.458 174.900 -0.134 0.000 1.131 229 G CA 0.289 45.332 45.100 -0.094 0.000 0.775 229 G HN 0.298 nan 8.290 nan 0.000 0.547 230 K N -0.929 119.421 120.400 -0.084 0.000 2.354 230 K HA 0.168 4.489 4.320 0.001 0.000 0.210 230 K C 1.991 178.443 176.600 -0.246 0.000 1.184 230 K CA -0.023 56.176 56.287 -0.146 0.000 0.880 230 K CB -0.461 31.981 32.500 -0.097 0.000 1.328 230 K HN 0.197 nan 8.250 nan 0.000 0.466 231 H N 1.436 120.388 119.070 -0.196 0.000 2.290 231 H HA -0.115 4.442 4.556 0.001 0.000 0.298 231 H C 2.140 177.168 175.328 -0.500 0.000 1.087 231 H CA 1.525 57.321 56.048 -0.421 0.000 1.291 231 H CB -0.004 29.490 29.762 -0.446 0.000 1.369 231 H HN -0.030 nan 8.280 nan 0.000 0.492 232 L N 1.710 122.841 121.223 -0.154 0.000 2.093 232 L HA -0.100 4.240 4.340 0.001 0.000 0.208 232 L C 2.459 179.246 176.870 -0.140 0.000 1.085 232 L CA 1.595 56.369 54.840 -0.111 0.000 0.755 232 L CB -0.558 41.430 42.059 -0.119 0.000 0.904 232 L HN 0.047 nan 8.230 nan 0.000 0.435 233 K N -1.370 118.902 120.400 -0.213 0.000 2.103 233 K HA -0.178 4.142 4.320 0.001 0.000 0.207 233 K C 1.810 178.323 176.600 -0.146 0.000 1.048 233 K CA 1.916 58.101 56.287 -0.171 0.000 0.930 233 K CB -0.176 32.219 32.500 -0.174 0.000 0.716 233 K HN 0.371 nan 8.250 nan 0.000 0.444 234 T N 0.337 114.754 114.554 -0.228 0.000 2.746 234 T HA -0.129 4.222 4.350 0.001 0.000 0.267 234 T C 1.460 176.057 174.700 -0.171 0.000 1.039 234 T CA 1.398 63.352 62.100 -0.242 0.000 1.142 234 T CB -0.357 68.283 68.868 -0.379 0.000 0.866 234 T HN 0.244 nan 8.240 nan 0.000 0.444 235 Y N 1.019 121.257 120.300 -0.104 0.000 2.181 235 Y HA -0.073 4.478 4.550 0.001 0.000 0.288 235 Y C 2.558 178.406 175.900 -0.087 0.000 1.146 235 Y CA -0.067 57.976 58.100 -0.096 0.000 1.164 235 Y CB -1.111 37.278 38.460 -0.119 0.000 0.982 235 Y HN 0.021 nan 8.280 nan 0.000 0.515 236 V N -0.038 119.922 119.914 0.076 0.000 2.358 236 V HA -0.242 3.878 4.120 0.001 0.000 0.246 236 V C 1.860 177.971 176.094 0.028 0.000 1.047 236 V CA 2.032 64.353 62.300 0.036 0.000 1.035 236 V CB -0.505 31.332 31.823 0.024 0.000 0.658 236 V HN 0.302 nan 8.190 nan 0.000 0.452 237 D N 0.197 120.598 120.400 0.002 0.000 2.117 237 D HA -0.127 4.514 4.640 0.001 0.000 0.197 237 D C 2.079 178.385 176.300 0.011 0.000 0.987 237 D CA 1.105 55.103 54.000 -0.002 0.000 0.829 237 D CB -0.373 40.408 40.800 -0.031 0.000 0.961 237 D HN 0.340 nan 8.370 nan 0.000 0.460 238 N N 0.441 119.149 118.700 0.012 0.000 2.142 238 N HA -0.104 4.637 4.740 0.001 0.000 0.186 238 N C 1.856 177.383 175.510 0.028 0.000 1.023 238 N CA 0.244 53.309 53.050 0.025 0.000 0.852 238 N CB -0.453 38.061 38.487 0.044 0.000 0.998 238 N HN 0.148 nan 8.380 nan 0.000 0.424 239 L N 1.917 123.148 121.223 0.014 0.000 1.989 239 L HA -0.113 4.227 4.340 0.001 0.000 0.211 239 L C 1.567 178.454 176.870 0.029 0.000 1.071 239 L CA 1.768 56.593 54.840 -0.025 0.000 0.749 239 L CB -0.994 40.993 42.059 -0.120 0.000 0.890 239 L HN 0.088 nan 8.230 nan 0.000 0.431 240 N N -0.324 118.417 118.700 0.069 0.000 2.205 240 N HA -0.174 4.567 4.740 0.001 0.000 0.186 240 N C 1.668 177.222 175.510 0.074 0.000 1.015 240 N CA 1.167 54.282 53.050 0.109 0.000 0.862 240 N CB -0.191 38.354 38.487 0.098 0.000 0.986 240 N HN 0.356 nan 8.380 nan 0.000 0.429 241 K N 1.015 121.445 120.400 0.051 0.000 2.021 241 K HA 0.101 4.422 4.320 0.001 0.000 0.205 241 K C 2.229 178.860 176.600 0.051 0.000 1.047 241 K CA 0.467 56.780 56.287 0.043 0.000 0.943 241 K CB -0.944 31.574 32.500 0.031 0.000 0.725 241 K HN 0.187 nan 8.250 nan 0.000 0.439 242 L N 1.579 122.833 121.223 0.052 0.000 2.131 242 L HA -0.054 4.286 4.340 0.001 0.000 0.210 242 L C 2.240 179.161 176.870 0.084 0.000 1.092 242 L CA 0.856 55.733 54.840 0.061 0.000 0.759 242 L CB -0.637 41.455 42.059 0.054 0.000 0.903 242 L HN 0.164 nan 8.230 nan 0.000 0.435 243 I N -2.282 118.346 120.570 0.097 0.000 2.761 243 I HA -0.058 4.112 4.170 0.001 0.000 0.261 243 I C 1.182 177.371 176.117 0.120 0.000 1.198 243 I CA 0.379 61.764 61.300 0.142 0.000 1.482 243 I CB -0.202 37.902 38.000 0.172 0.000 1.100 243 I HN -0.060 nan 8.210 nan 0.000 0.445 244 I N 3.489 124.112 120.570 0.088 0.000 2.668 244 I HA 0.096 4.267 4.170 0.001 0.000 0.285 244 I C 1.383 177.533 176.117 0.056 0.000 1.168 244 I CA 1.303 62.642 61.300 0.065 0.000 1.424 244 I CB 0.367 38.397 38.000 0.050 0.000 1.377 244 I HN 0.592 nan 8.210 nan 0.000 0.560 245 G N 3.762 112.588 108.800 0.044 0.000 2.176 245 G HA2 -0.222 3.738 3.960 0.001 0.000 0.232 245 G HA3 -0.222 3.738 3.960 0.001 0.000 0.232 245 G C 0.221 175.139 174.900 0.030 0.000 0.986 245 G CA 0.157 45.277 45.100 0.033 0.000 0.643 245 G HN 0.789 nan 8.290 nan 0.000 0.522 246 T N -2.406 112.175 114.554 0.044 0.000 2.927 246 T HA 0.647 4.997 4.350 0.001 0.000 0.286 246 T C 1.230 175.900 174.700 -0.050 0.000 1.040 246 T CA 0.436 62.552 62.100 0.028 0.000 1.010 246 T CB 1.825 70.770 68.868 0.129 0.000 1.177 246 T HN 0.373 nan 8.240 nan 0.000 0.546 247 E N 0.135 120.207 120.200 -0.214 0.000 2.478 247 E HA -0.063 4.288 4.350 0.001 0.000 0.198 247 E C 0.318 176.665 176.600 -0.422 0.000 1.046 247 E CA 0.844 57.023 56.400 -0.368 0.000 0.870 247 E CB -0.384 28.993 29.700 -0.538 0.000 0.818 247 E HN 0.679 nan 8.360 nan 0.000 0.527 248 F N 1.451 121.424 119.950 0.039 0.000 2.727 248 F HA 0.232 4.760 4.527 0.001 0.000 0.302 248 F C 2.107 177.944 175.800 0.062 0.000 1.097 248 F CA -0.157 57.872 58.000 0.049 0.000 1.330 248 F CB 0.124 39.153 39.000 0.049 0.000 1.084 248 F HN 0.039 nan 8.300 nan 0.000 0.578 249 E N 0.973 121.268 120.200 0.159 0.000 2.130 249 E HA -0.230 4.121 4.350 0.001 0.000 0.196 249 E C 1.165 177.828 176.600 0.105 0.000 0.998 249 E CA 1.413 57.886 56.400 0.122 0.000 0.806 249 E CB -0.108 29.631 29.700 0.065 0.000 0.738 249 E HN 0.408 nan 8.360 nan 0.000 0.459 250 N N -0.592 118.157 118.700 0.082 0.000 2.282 250 N HA 0.195 4.935 4.740 0.001 0.000 0.240 250 N C -1.034 174.524 175.510 0.080 0.000 1.182 250 N CA -0.231 52.854 53.050 0.059 0.000 0.874 250 N CB 1.179 39.682 38.487 0.026 0.000 1.126 250 N HN 0.033 nan 8.380 nan 0.000 0.516 251 A N 1.162 124.069 122.820 0.145 0.000 2.302 251 A HA 0.294 4.614 4.320 0.001 0.000 0.285 251 A C -0.090 177.595 177.584 0.170 0.000 1.105 251 A CA -0.558 51.579 52.037 0.167 0.000 0.816 251 A CB 0.528 19.698 19.000 0.282 0.000 1.067 251 A HN 0.284 nan 8.150 nan 0.000 0.489 252 D N 0.555 121.034 120.400 0.131 0.000 2.358 252 D HA 0.137 4.778 4.640 0.001 0.000 0.244 252 D C 0.914 177.303 176.300 0.148 0.000 1.163 252 D CA -0.645 53.430 54.000 0.126 0.000 0.945 252 D CB 0.386 41.230 40.800 0.074 0.000 1.152 252 D HN 0.221 nan 8.370 nan 0.000 0.451 253 L N 1.225 122.546 121.223 0.164 0.000 2.012 253 L HA -0.200 4.140 4.340 0.001 0.000 0.210 253 L C 1.558 178.416 176.870 -0.020 0.000 1.073 253 L CA 1.975 56.848 54.840 0.056 0.000 0.748 253 L CB -1.261 40.824 42.059 0.043 0.000 0.891 253 L HN 0.457 nan 8.230 nan 0.000 0.431 254 N N -1.480 117.219 118.700 -0.002 0.000 2.166 254 N HA -0.162 4.578 4.740 0.001 0.000 0.186 254 N C 1.648 177.157 175.510 -0.001 0.000 1.019 254 N CA 1.770 54.806 53.050 -0.023 0.000 0.856 254 N CB -0.245 38.232 38.487 -0.016 0.000 0.993 254 N HN 0.398 nan 8.380 nan 0.000 0.426 255 T N 0.536 115.115 114.554 0.041 0.000 2.821 255 T HA 0.016 4.367 4.350 0.001 0.000 0.267 255 T C 1.848 176.594 174.700 0.076 0.000 1.046 255 T CA 0.675 62.827 62.100 0.087 0.000 1.139 255 T CB -0.143 68.808 68.868 0.138 0.000 0.871 255 T HN 0.206 nan 8.240 nan 0.000 0.454 256 I N 0.863 121.431 120.570 -0.004 0.000 2.179 256 I HA -0.137 4.033 4.170 0.001 0.000 0.242 256 I C 2.436 178.412 176.117 -0.235 0.000 1.088 256 I CA 0.989 62.130 61.300 -0.264 0.000 1.357 256 I CB -0.610 37.227 38.000 -0.272 0.000 1.051 256 I HN 0.090 nan 8.210 nan 0.000 0.409 257 V N 0.778 120.615 119.914 -0.128 0.000 2.407 257 V HA -0.276 3.844 4.120 0.001 0.000 0.248 257 V C 2.437 178.599 176.094 0.113 0.000 1.055 257 V CA 1.773 64.058 62.300 -0.025 0.000 1.049 257 V CB -0.782 30.978 31.823 -0.105 0.000 0.662 257 V HN 0.500 nan 8.190 nan 0.000 0.455 258 Q N -0.186 119.636 119.800 0.036 0.000 2.167 258 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 258 Q C 1.961 177.992 176.000 0.052 0.000 0.970 258 Q CA 1.215 57.043 55.803 0.043 0.000 0.855 258 Q CB -0.067 28.693 28.738 0.037 0.000 0.911 258 Q HN 0.621 nan 8.270 nan 0.000 0.438 259 K N 0.045 120.487 120.400 0.070 0.000 2.435 259 K HA 0.113 4.433 4.320 0.001 0.000 0.199 259 K C 0.898 177.567 176.600 0.115 0.000 1.153 259 K CA 0.187 56.562 56.287 0.146 0.000 0.974 259 K CB 0.888 33.601 32.500 0.355 0.000 0.997 259 K HN 0.047 nan 8.250 nan 0.000 0.547 260 S N 0.773 116.347 115.700 -0.212 0.000 2.634 260 S HA 0.233 4.704 4.470 0.001 0.000 0.261 260 S C 0.046 174.647 174.600 0.003 0.000 1.271 260 S CA -0.482 57.546 58.200 -0.286 0.000 0.985 260 S CB 1.213 63.992 63.200 -0.701 0.000 0.968 260 S HN -0.022 nan 8.310 nan 0.000 0.568 261 E N -0.903 119.333 120.200 0.060 0.000 2.445 261 E HA 0.567 4.918 4.350 0.001 0.000 0.273 261 E C 0.766 177.443 176.600 0.129 0.000 0.961 261 E CA -0.117 56.322 56.400 0.065 0.000 0.807 261 E CB 1.188 30.913 29.700 0.041 0.000 1.362 261 E HN 1.038 nan 8.360 nan 0.000 0.453 262 G N 0.450 109.320 108.800 0.117 0.000 2.614 262 G HA2 -0.393 3.568 3.960 0.001 0.000 0.303 262 G HA3 -0.393 3.568 3.960 0.001 0.000 0.303 262 G C 0.940 175.932 174.900 0.154 0.000 1.270 262 G CA 0.834 46.010 45.100 0.126 0.000 0.988 262 G HN 0.686 nan 8.290 nan 0.000 0.551 263 G N -0.514 108.354 108.800 0.113 0.000 2.442 263 G HA2 -0.018 3.943 3.960 0.001 0.000 0.219 263 G HA3 -0.018 3.943 3.960 0.001 0.000 0.219 263 G C 1.913 176.849 174.900 0.061 0.000 1.141 263 G CA 1.510 46.668 45.100 0.097 0.000 0.763 263 G HN 0.743 nan 8.290 nan 0.000 0.554 264 I N -0.469 120.131 120.570 0.050 0.000 2.179 264 I HA -0.124 4.047 4.170 0.001 0.000 0.242 264 I C 2.410 178.475 176.117 -0.087 0.000 1.088 264 I CA 1.061 62.349 61.300 -0.020 0.000 1.357 264 I CB -0.236 37.750 38.000 -0.023 0.000 1.051 264 I HN 0.210 nan 8.210 nan 0.000 0.409 265 F N 2.269 122.147 119.950 -0.121 0.000 2.134 265 F HA -0.233 4.295 4.527 0.001 0.000 0.299 265 F C 2.323 178.071 175.800 -0.086 0.000 1.097 265 F CA 1.662 59.582 58.000 -0.134 0.000 1.264 265 F CB -0.450 38.490 39.000 -0.099 0.000 1.001 265 F HN 0.070 nan 8.300 nan 0.000 0.479 266 N N 0.942 119.607 118.700 -0.058 0.000 2.094 266 N HA -0.220 4.521 4.740 0.001 0.000 0.191 266 N C 1.490 176.854 175.510 -0.243 0.000 1.023 266 N CA 1.650 54.648 53.050 -0.087 0.000 0.857 266 N CB -0.761 37.802 38.487 0.126 0.000 1.013 266 N HN 0.451 nan 8.380 nan 0.000 0.426 267 N N 0.521 119.121 118.700 -0.167 0.000 2.300 267 N HA 0.036 4.776 4.740 0.001 0.000 0.179 267 N C 1.599 176.933 175.510 -0.293 0.000 1.016 267 N CA 0.758 53.718 53.050 -0.150 0.000 0.876 267 N CB -0.016 38.468 38.487 -0.004 0.000 0.979 267 N HN 0.202 nan 8.380 nan 0.000 0.432 268 A N 1.059 123.653 122.820 -0.377 0.000 1.872 268 A HA 0.052 4.372 4.320 0.001 0.000 0.214 268 A C 2.363 179.640 177.584 -0.512 0.000 1.187 268 A CA 1.745 53.527 52.037 -0.425 0.000 0.614 268 A CB -1.130 17.616 19.000 -0.422 0.000 0.826 268 A HN 0.318 nan 8.150 nan 0.000 0.442 269 G N -1.086 107.240 108.800 -0.790 0.000 2.440 269 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 269 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 269 G C 1.582 176.156 174.900 -0.543 0.000 1.154 269 G CA 1.003 45.633 45.100 -0.784 0.000 0.767 269 G HN 0.444 nan 8.290 nan 0.000 0.552 270 Q N 0.110 119.582 119.800 -0.545 0.000 2.119 270 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 270 Q C 2.833 178.691 176.000 -0.237 0.000 0.972 270 Q CA 1.511 56.997 55.803 -0.527 0.000 0.847 270 Q CB -0.773 27.193 28.738 -1.286 0.000 0.903 270 Q HN 0.434 nan 8.270 nan 0.000 0.433 271 T N 1.981 116.388 114.554 -0.246 0.000 2.708 271 T HA -0.143 4.207 4.350 0.001 0.000 0.266 271 T C 1.884 176.549 174.700 -0.060 0.000 1.037 271 T CA 1.126 63.179 62.100 -0.077 0.000 1.146 271 T CB -0.329 68.472 68.868 -0.112 0.000 0.865 271 T HN 0.127 nan 8.240 nan 0.000 0.435 272 L N 1.915 123.034 121.223 -0.173 0.000 2.046 272 L HA -0.034 4.306 4.340 0.001 0.000 0.208 272 L C 2.034 178.798 176.870 -0.178 0.000 1.077 272 L CA 1.661 56.406 54.840 -0.159 0.000 0.747 272 L CB -0.910 41.013 42.059 -0.226 0.000 0.896 272 L HN 0.092 nan 8.230 nan 0.000 0.432 273 N N -0.463 118.024 118.700 -0.354 0.000 2.061 273 N HA -0.233 4.507 4.740 0.001 0.000 0.193 273 N C 1.867 177.125 175.510 -0.421 0.000 1.030 273 N CA 2.025 54.696 53.050 -0.631 0.000 0.856 273 N CB -0.429 37.186 38.487 -1.454 0.000 1.023 273 N HN 0.578 nan 8.380 nan 0.000 0.424 274 H N 0.207 119.206 119.070 -0.119 0.000 2.395 274 H HA 0.102 4.658 4.556 0.001 0.000 0.299 274 H C 1.648 177.148 175.328 0.287 0.000 1.070 274 H CA 0.968 57.109 56.048 0.155 0.000 1.356 274 H CB 0.005 29.935 29.762 0.279 0.000 1.401 274 H HN 0.208 nan 8.280 nan 0.000 0.524 275 N N 0.394 119.273 118.700 0.299 0.000 2.104 275 N HA -0.122 4.618 4.740 0.001 0.000 0.190 275 N C 1.807 177.452 175.510 0.224 0.000 1.024 275 N CA 0.903 54.113 53.050 0.268 0.000 0.853 275 N CB -0.334 38.244 38.487 0.152 0.000 1.008 275 N HN 0.311 nan 8.380 nan 0.000 0.424 276 L N -0.686 120.637 121.223 0.167 0.000 2.093 276 L HA -0.158 4.182 4.340 0.001 0.000 0.208 276 L C 2.250 179.202 176.870 0.137 0.000 1.085 276 L CA 0.954 55.896 54.840 0.171 0.000 0.755 276 L CB -0.488 41.736 42.059 0.275 0.000 0.904 276 L HN 0.141 nan 8.230 nan 0.000 0.435 277 Y N 0.285 120.576 120.300 -0.016 0.000 2.089 277 Y HA -0.289 4.262 4.550 0.001 0.000 0.282 277 Y C 2.270 178.025 175.900 -0.241 0.000 1.139 277 Y CA 1.676 59.670 58.100 -0.176 0.000 1.123 277 Y CB -0.381 38.025 38.460 -0.091 0.000 0.980 277 Y HN -0.029 nan 8.280 nan 0.000 0.493 278 F N -0.032 120.106 119.950 0.314 0.000 2.293 278 F HA -0.115 4.413 4.527 0.001 0.000 0.300 278 F C 2.569 178.488 175.800 0.198 0.000 1.086 278 F CA 1.607 59.784 58.000 0.295 0.000 1.375 278 F CB -1.109 38.090 39.000 0.332 0.000 1.045 278 F HN 0.187 nan 8.300 nan 0.000 0.516 279 T N -2.288 112.405 114.554 0.231 0.000 3.088 279 T HA -0.107 4.244 4.350 0.001 0.000 0.259 279 T C 1.578 176.297 174.700 0.030 0.000 1.122 279 T CA 0.571 62.760 62.100 0.149 0.000 1.095 279 T CB -0.428 68.506 68.868 0.111 0.000 0.930 279 T HN 0.521 nan 8.240 nan 0.000 0.508 280 Q N -0.161 119.524 119.800 -0.192 0.000 2.403 280 Q HA 0.192 4.532 4.340 0.001 0.000 0.203 280 Q C -0.539 175.248 176.000 -0.354 0.000 0.932 280 Q CA -0.026 55.577 55.803 -0.333 0.000 0.945 280 Q CB -0.187 28.253 28.738 -0.496 0.000 1.045 280 Q HN 0.472 nan 8.270 nan 0.000 0.511 281 F N 1.166 121.091 119.950 -0.042 0.000 2.458 281 F HA 0.637 5.164 4.527 0.001 0.000 0.330 281 F C 0.363 176.099 175.800 -0.107 0.000 1.082 281 F CA -0.959 56.961 58.000 -0.133 0.000 0.995 281 F CB 1.417 40.275 39.000 -0.237 0.000 1.170 281 F HN -0.130 nan 8.300 nan 0.000 0.478 282 R N 1.470 122.007 120.500 0.062 0.000 2.594 282 R HA 0.364 4.704 4.340 0.001 0.000 0.265 282 R C -3.059 173.202 176.300 -0.065 0.000 1.070 282 R CA -2.069 54.015 56.100 -0.027 0.000 0.909 282 R CB 2.053 32.388 30.300 0.059 0.000 1.243 282 R HN 0.280 nan 8.270 nan 0.000 0.455 283 P HA 0.085 nan 4.420 nan 0.000 0.271 283 P C 0.495 177.788 177.300 -0.011 0.000 1.218 283 P CA 0.431 63.489 63.100 -0.071 0.000 0.780 283 P CB 0.622 32.281 31.700 -0.069 0.000 0.901 284 G N 1.470 110.269 108.800 -0.001 0.000 2.153 284 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 284 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 284 G C 0.372 175.303 174.900 0.051 0.000 0.994 284 G CA 0.969 46.084 45.100 0.025 0.000 0.698 284 G HN 0.578 nan 8.290 nan 0.000 0.521 285 K N -1.146 119.294 120.400 0.067 0.000 4.485 285 K HA 0.739 5.060 4.320 0.001 0.000 0.264 285 K C 1.669 178.365 176.600 0.160 0.000 1.023 285 K CA 0.211 56.564 56.287 0.110 0.000 1.902 285 K CB -0.226 32.345 32.500 0.119 0.000 3.087 285 K HN 1.352 nan 8.250 nan 0.000 0.774 286 G N -0.213 108.724 108.800 0.229 0.000 2.498 286 G HA2 0.101 4.062 3.960 0.001 0.000 0.251 286 G HA3 0.101 4.062 3.960 0.001 0.000 0.251 286 G C 0.525 175.684 174.900 0.431 0.000 1.170 286 G CA -0.149 45.170 45.100 0.364 0.000 0.944 286 G HN 1.207 nan 8.290 nan 0.000 0.567 287 G N -0.911 108.108 108.800 0.364 0.000 2.498 287 G HA2 0.409 4.370 3.960 0.001 0.000 0.245 287 G HA3 0.409 4.370 3.960 0.001 0.000 0.245 287 G C 0.432 175.396 174.900 0.108 0.000 1.204 287 G CA 1.782 47.014 45.100 0.219 0.000 0.933 287 G HN 2.865 nan 8.290 nan 0.000 0.574 288 A N 0.741 123.409 122.820 -0.255 0.000 2.435 288 A HA 0.915 5.236 4.320 0.001 0.000 0.304 288 A C -2.432 174.505 177.584 -1.078 0.000 1.064 288 A CA -0.520 50.926 52.037 -0.985 0.000 0.727 288 A CB 1.836 20.352 19.000 -0.807 0.000 1.284 288 A HN 0.918 nan 8.150 nan 0.000 0.415 289 P HA 0.401 nan 4.420 nan 0.000 0.272 289 P C -0.702 176.275 177.300 -0.538 0.000 1.223 289 P CA -0.001 62.499 63.100 -1.001 0.000 0.784 289 P CB 0.944 31.909 31.700 -1.225 0.000 0.923 290 K N 0.354 120.599 120.400 -0.259 0.000 2.126 290 K HA 0.690 5.011 4.320 0.001 0.000 0.245 290 K C 0.511 177.062 176.600 -0.081 0.000 1.068 290 K CA 0.153 56.342 56.287 -0.163 0.000 0.877 290 K CB 0.568 33.005 32.500 -0.104 0.000 1.406 290 K HN 0.732 nan 8.250 nan 0.000 0.490 291 G N 1.323 110.096 108.800 -0.044 0.000 2.578 291 G HA2 -0.359 3.602 3.960 0.001 0.000 0.275 291 G HA3 -0.359 3.602 3.960 0.001 0.000 0.275 291 G C 0.740 175.649 174.900 0.016 0.000 1.271 291 G CA 0.763 45.862 45.100 -0.002 0.000 0.941 291 G HN 0.595 nan 8.290 nan 0.000 0.564 292 K N -0.875 119.565 120.400 0.068 0.000 2.103 292 K HA -0.070 4.251 4.320 0.001 0.000 0.207 292 K C 2.704 179.416 176.600 0.186 0.000 1.048 292 K CA 2.021 58.385 56.287 0.129 0.000 0.930 292 K CB -0.252 32.337 32.500 0.148 0.000 0.716 292 K HN 0.378 nan 8.250 nan 0.000 0.444 293 L N 0.319 121.636 121.223 0.157 0.000 2.044 293 L HA 0.013 4.353 4.340 0.001 0.000 0.205 293 L C 2.134 178.900 176.870 -0.174 0.000 1.075 293 L CA 2.134 56.930 54.840 -0.074 0.000 0.747 293 L CB -1.007 41.004 42.059 -0.079 0.000 0.903 293 L HN 0.222 nan 8.230 nan 0.000 0.435 294 G N -1.039 107.656 108.800 -0.176 0.000 2.440 294 G HA2 -0.346 3.615 3.960 0.001 0.000 0.218 294 G HA3 -0.346 3.615 3.960 0.001 0.000 0.218 294 G C 1.497 176.302 174.900 -0.159 0.000 1.154 294 G CA 0.853 45.796 45.100 -0.262 0.000 0.767 294 G HN 0.562 nan 8.290 nan 0.000 0.552 295 E N 0.520 120.669 120.200 -0.084 0.000 2.077 295 E HA -0.036 4.314 4.350 0.001 0.000 0.193 295 E C 2.724 179.306 176.600 -0.029 0.000 0.989 295 E CA 0.990 57.364 56.400 -0.043 0.000 0.800 295 E CB -0.255 29.438 29.700 -0.012 0.000 0.746 295 E HN 0.344 nan 8.360 nan 0.000 0.452 296 A N 0.929 123.735 122.820 -0.023 0.000 1.930 296 A HA -0.115 4.205 4.320 0.001 0.000 0.217 296 A C 2.133 179.685 177.584 -0.052 0.000 1.175 296 A CA 1.006 53.030 52.037 -0.023 0.000 0.627 296 A CB -0.473 18.525 19.000 -0.004 0.000 0.815 296 A HN 0.333 nan 8.150 nan 0.000 0.443 297 I N -0.264 120.257 120.570 -0.081 0.000 2.202 297 I HA -0.219 3.952 4.170 0.001 0.000 0.242 297 I C 1.895 178.083 176.117 0.118 0.000 1.091 297 I CA 1.395 62.711 61.300 0.026 0.000 1.368 297 I CB -0.370 37.514 38.000 -0.192 0.000 1.058 297 I HN 0.231 nan 8.210 nan 0.000 0.410 298 D N 0.924 121.342 120.400 0.029 0.000 2.104 298 D HA -0.165 4.476 4.640 0.001 0.000 0.194 298 D C 2.167 178.490 176.300 0.038 0.000 0.994 298 D CA 1.155 55.182 54.000 0.046 0.000 0.830 298 D CB -0.155 40.647 40.800 0.002 0.000 0.959 298 D HN 0.135 nan 8.370 nan 0.000 0.452 299 K N 0.670 121.071 120.400 0.003 0.000 2.057 299 K HA -0.047 4.274 4.320 0.001 0.000 0.206 299 K C 2.180 178.748 176.600 -0.054 0.000 1.050 299 K CA 0.937 57.213 56.287 -0.018 0.000 0.935 299 K CB -0.478 32.009 32.500 -0.022 0.000 0.715 299 K HN 0.373 nan 8.250 nan 0.000 0.439 300 Q N -1.115 118.615 119.800 -0.116 0.000 2.212 300 Q HA 0.087 4.427 4.340 0.001 0.000 0.199 300 Q C 1.410 177.163 176.000 -0.413 0.000 0.950 300 Q CA 0.814 56.435 55.803 -0.304 0.000 0.863 300 Q CB 0.100 28.569 28.738 -0.448 0.000 0.944 300 Q HN 0.219 nan 8.270 nan 0.000 0.465 301 F N -1.287 118.687 119.950 0.040 0.000 2.731 301 F HA 0.314 4.841 4.527 0.001 0.000 0.298 301 F C 1.526 177.363 175.800 0.061 0.000 1.106 301 F CA 0.625 58.675 58.000 0.084 0.000 1.329 301 F CB 1.018 40.118 39.000 0.167 0.000 1.100 301 F HN 0.167 nan 8.300 nan 0.000 0.592 302 G N 0.139 109.039 108.800 0.165 0.000 2.475 302 G HA2 -0.192 3.768 3.960 0.001 0.000 0.209 302 G HA3 -0.192 3.768 3.960 0.001 0.000 0.209 302 G C 0.292 175.250 174.900 0.097 0.000 1.127 302 G CA 0.100 45.263 45.100 0.104 0.000 0.681 302 G HN 0.763 nan 8.290 nan 0.000 0.517 303 S N -1.429 114.352 115.700 0.136 0.000 2.615 303 S HA 0.596 5.067 4.470 0.001 0.000 0.268 303 S C 0.234 174.932 174.600 0.163 0.000 1.146 303 S CA 0.400 58.665 58.200 0.110 0.000 0.818 303 S CB 0.894 64.131 63.200 0.060 0.000 1.111 303 S HN 1.339 nan 8.310 nan 0.000 0.465 304 F N 1.641 121.563 119.950 -0.048 0.000 2.186 304 F HA 0.137 4.665 4.527 0.001 0.000 0.299 304 F C 2.083 177.822 175.800 -0.102 0.000 1.090 304 F CA 2.016 59.965 58.000 -0.086 0.000 1.307 304 F CB -0.561 38.324 39.000 -0.192 0.000 1.019 304 F HN 0.785 nan 8.300 nan 0.000 0.489 305 E N 0.528 120.612 120.200 -0.193 0.000 2.077 305 E HA -0.216 4.135 4.350 0.001 0.000 0.193 305 E C 2.235 178.667 176.600 -0.281 0.000 0.989 305 E CA 1.489 57.691 56.400 -0.330 0.000 0.800 305 E CB -0.306 29.296 29.700 -0.164 0.000 0.746 305 E HN 0.415 nan 8.360 nan 0.000 0.452 306 K N -0.713 119.619 120.400 -0.114 0.000 2.097 306 K HA -0.145 4.176 4.320 0.001 0.000 0.205 306 K C 2.018 178.566 176.600 -0.086 0.000 1.050 306 K CA 1.135 57.390 56.287 -0.052 0.000 0.938 306 K CB -0.299 32.236 32.500 0.059 0.000 0.718 306 K HN 0.147 nan 8.250 nan 0.000 0.442 307 F N 1.929 121.739 119.950 -0.233 0.000 2.102 307 F HA -0.154 4.373 4.527 0.001 0.000 0.298 307 F C 1.628 177.165 175.800 -0.439 0.000 1.105 307 F CA 1.655 59.384 58.000 -0.452 0.000 1.239 307 F CB -0.189 38.484 39.000 -0.544 0.000 0.991 307 F HN -0.092 nan 8.300 nan 0.000 0.474 308 K N 0.126 119.887 120.400 -1.064 0.000 2.063 308 K HA -0.233 4.088 4.320 0.001 0.000 0.208 308 K C 2.229 178.500 176.600 -0.548 0.000 1.048 308 K CA 1.643 57.194 56.287 -1.227 0.000 0.928 308 K CB -0.486 31.066 32.500 -1.581 0.000 0.713 308 K HN 0.437 nan 8.250 nan 0.000 0.442 309 E N 1.461 121.425 120.200 -0.394 0.000 2.051 309 E HA -0.224 4.127 4.350 0.001 0.000 0.192 309 E C 1.667 178.198 176.600 -0.116 0.000 0.991 309 E CA 1.385 57.672 56.400 -0.189 0.000 0.799 309 E CB 0.144 29.759 29.700 -0.141 0.000 0.748 309 E HN 0.338 nan 8.360 nan 0.000 0.449 310 E N -0.512 119.611 120.200 -0.129 0.000 2.106 310 E HA -0.161 4.190 4.350 0.001 0.000 0.192 310 E C 1.920 178.501 176.600 -0.033 0.000 0.984 310 E CA 0.793 57.169 56.400 -0.039 0.000 0.806 310 E CB -0.208 29.519 29.700 0.044 0.000 0.750 310 E HN 0.218 nan 8.360 nan 0.000 0.458 311 F N 2.221 121.966 119.950 -0.341 0.000 2.146 311 F HA -0.162 4.366 4.527 0.001 0.000 0.298 311 F C 1.931 177.698 175.800 -0.056 0.000 1.096 311 F CA 1.220 59.069 58.000 -0.253 0.000 1.275 311 F CB -0.046 38.675 39.000 -0.465 0.000 1.008 311 F HN -0.058 nan 8.300 nan 0.000 0.480 312 N N -0.454 118.339 118.700 0.155 0.000 2.120 312 N HA -0.145 4.596 4.740 0.001 0.000 0.188 312 N C 1.849 177.357 175.510 -0.003 0.000 1.024 312 N CA 1.963 55.087 53.050 0.124 0.000 0.852 312 N CB -0.980 37.587 38.487 0.134 0.000 1.003 312 N HN 0.235 nan 8.380 nan 0.000 0.424 313 T N 1.021 115.563 114.554 -0.020 0.000 2.746 313 T HA -0.055 4.296 4.350 0.001 0.000 0.267 313 T C 1.954 176.625 174.700 -0.048 0.000 1.039 313 T CA 1.377 63.460 62.100 -0.029 0.000 1.142 313 T CB -0.353 68.505 68.868 -0.016 0.000 0.866 313 T HN 0.342 nan 8.240 nan 0.000 0.444 314 A N 1.251 124.022 122.820 -0.081 0.000 1.908 314 A HA 0.077 4.397 4.320 0.001 0.000 0.218 314 A C 2.593 180.097 177.584 -0.133 0.000 1.181 314 A CA 1.919 53.892 52.037 -0.106 0.000 0.627 314 A CB -1.265 17.638 19.000 -0.163 0.000 0.818 314 A HN 0.523 nan 8.150 nan 0.000 0.445 315 G N -1.679 107.008 108.800 -0.188 0.000 2.421 315 G HA2 -0.043 3.918 3.960 0.001 0.000 0.217 315 G HA3 -0.043 3.918 3.960 0.001 0.000 0.217 315 G C 1.519 176.359 174.900 -0.101 0.000 1.143 315 G CA 1.479 46.484 45.100 -0.159 0.000 0.784 315 G HN 0.426 nan 8.290 nan 0.000 0.541 316 T N 0.977 115.482 114.554 -0.080 0.000 2.821 316 T HA -0.110 4.240 4.350 0.001 0.000 0.267 316 T C 2.705 177.389 174.700 -0.027 0.000 1.046 316 T CA 1.926 63.988 62.100 -0.063 0.000 1.139 316 T CB -0.368 68.471 68.868 -0.050 0.000 0.871 316 T HN 0.541 nan 8.240 nan 0.000 0.454 317 T N -0.153 114.392 114.554 -0.015 0.000 3.100 317 T HA 0.256 4.606 4.350 0.001 0.000 0.253 317 T C 0.776 175.506 174.700 0.049 0.000 1.118 317 T CA -0.197 61.916 62.100 0.021 0.000 1.058 317 T CB -0.491 68.385 68.868 0.013 0.000 0.953 317 T HN 0.260 nan 8.240 nan 0.000 0.515 318 L N 2.326 123.560 121.223 0.018 0.000 2.562 318 L HA 0.324 4.664 4.340 0.001 0.000 0.271 318 L C -0.375 176.530 176.870 0.059 0.000 1.167 318 L CA -0.727 54.131 54.840 0.031 0.000 0.917 318 L CB 0.096 42.145 42.059 -0.017 0.000 1.187 318 L HN 0.242 nan 8.230 nan 0.000 0.482 319 F N 5.942 125.861 119.950 -0.052 0.000 2.438 319 F HA 0.564 5.091 4.527 0.001 0.000 0.356 319 F C 0.862 176.606 175.800 -0.093 0.000 1.099 319 F CA 0.929 58.893 58.000 -0.061 0.000 1.185 319 F CB 0.542 39.514 39.000 -0.046 0.000 1.115 319 F HN 0.748 nan 8.300 nan 0.000 0.526 320 G N 3.364 111.698 108.800 -0.776 0.000 2.527 320 G HA2 -0.169 3.792 3.960 0.001 0.000 0.227 320 G HA3 -0.169 3.792 3.960 0.001 0.000 0.227 320 G C -0.760 173.845 174.900 -0.492 0.000 1.291 320 G CA -0.459 44.259 45.100 -0.636 0.000 0.904 320 G HN 0.827 nan 8.290 nan 0.000 0.577 321 S N 0.357 115.690 115.700 -0.613 0.000 2.610 321 S HA 0.805 5.276 4.470 0.001 0.000 0.273 321 S C 0.752 174.966 174.600 -0.643 0.000 1.274 321 S CA 0.927 58.555 58.200 -0.954 0.000 1.023 321 S CB 1.166 63.218 63.200 -1.914 0.000 0.962 321 S HN 2.285 nan 8.310 nan 0.000 0.523 322 G N 0.464 108.979 108.800 -0.474 0.000 2.333 322 G HA2 0.406 4.367 3.960 0.001 0.000 0.288 322 G HA3 0.406 4.367 3.960 0.001 0.000 0.288 322 G C -2.623 172.317 174.900 0.067 0.000 1.286 322 G CA -0.929 44.219 45.100 0.081 0.000 0.865 322 G HN 0.550 nan 8.290 nan 0.000 0.506 323 W N -1.011 120.382 121.300 0.155 0.000 3.032 323 W HA 0.646 5.307 4.660 0.001 0.000 0.335 323 W C -0.481 176.020 176.519 -0.030 0.000 1.154 323 W CA -0.776 56.603 57.345 0.057 0.000 1.204 323 W CB 2.258 31.820 29.460 0.170 0.000 1.416 323 W HN 0.491 nan 8.180 nan 0.000 0.521 324 V N 3.149 123.037 119.914 -0.042 0.000 2.417 324 V HA 0.619 4.739 4.120 0.001 0.000 0.291 324 V C -1.736 174.177 176.094 -0.301 0.000 1.024 324 V CA -0.716 61.440 62.300 -0.239 0.000 0.861 324 V CB 0.517 31.973 31.823 -0.612 0.000 0.985 324 V HN 0.620 nan 8.190 nan 0.000 0.436 325 W N 5.547 126.908 121.300 0.102 0.000 2.702 325 W HA 0.639 5.299 4.660 0.001 0.000 0.331 325 W C -0.615 176.185 176.519 0.469 0.000 1.049 325 W CA -0.731 56.796 57.345 0.303 0.000 1.230 325 W CB 2.100 31.679 29.460 0.199 0.000 1.408 325 W HN 0.533 nan 8.180 nan 0.000 0.492 326 L N 3.824 125.523 121.223 0.793 0.000 2.275 326 L HA 0.845 5.185 4.340 0.001 0.000 0.288 326 L C -0.313 176.830 176.870 0.455 0.000 1.046 326 L CA -0.205 54.981 54.840 0.577 0.000 0.805 326 L CB 0.361 42.589 42.059 0.282 0.000 1.193 326 L HN 0.445 nan 8.230 nan 0.000 0.426 327 A N 3.270 126.302 122.820 0.353 0.000 2.515 327 A HA 0.886 5.206 4.320 0.001 0.000 0.296 327 A C -0.905 176.798 177.584 0.197 0.000 1.094 327 A CA -0.117 52.063 52.037 0.239 0.000 0.718 327 A CB 1.666 20.774 19.000 0.180 0.000 1.307 327 A HN 0.867 nan 8.150 nan 0.000 0.408 328 S N 0.421 116.228 115.700 0.178 0.000 2.536 328 S HA 0.715 5.185 4.470 0.001 0.000 0.298 328 S C -0.740 173.944 174.600 0.140 0.000 1.083 328 S CA -0.403 57.920 58.200 0.205 0.000 0.995 328 S CB 1.549 64.975 63.200 0.375 0.000 1.058 328 S HN 0.903 nan 8.310 nan 0.000 0.488 329 D N 1.331 121.802 120.400 0.119 0.000 2.539 329 D HA 0.589 5.230 4.640 0.001 0.000 0.276 329 D C 1.353 177.685 176.300 0.054 0.000 1.206 329 D CA -0.460 53.583 54.000 0.072 0.000 1.081 329 D CB 0.159 40.994 40.800 0.058 0.000 1.142 329 D HN 0.588 nan 8.370 nan 0.000 0.595 330 A N -0.617 122.221 122.820 0.030 0.000 2.070 330 A HA -0.160 4.160 4.320 0.001 0.000 0.220 330 A C 1.380 178.967 177.584 0.005 0.000 1.159 330 A CA 1.218 53.262 52.037 0.011 0.000 0.656 330 A CB -1.081 17.923 19.000 0.006 0.000 0.800 330 A HN 0.649 nan 8.150 nan 0.000 0.453 331 N N -1.327 117.383 118.700 0.018 0.000 2.268 331 N HA 0.342 5.083 4.740 0.001 0.000 0.204 331 N C 0.890 176.416 175.510 0.027 0.000 1.124 331 N CA 0.444 53.501 53.050 0.012 0.000 0.838 331 N CB 0.448 38.944 38.487 0.014 0.000 0.994 331 N HN 0.514 nan 8.380 nan 0.000 0.489 332 G N 0.738 109.569 108.800 0.050 0.000 2.184 332 G HA2 -0.280 3.680 3.960 0.001 0.000 0.264 332 G HA3 -0.280 3.680 3.960 0.001 0.000 0.264 332 G C -0.020 175.014 174.900 0.223 0.000 0.975 332 G CA -0.043 45.135 45.100 0.130 0.000 0.642 332 G HN 0.099 nan 8.290 nan 0.000 0.536 333 K N 0.484 120.958 120.400 0.124 0.000 2.368 333 K HA 0.463 4.784 4.320 0.001 0.000 0.282 333 K C 0.979 177.637 176.600 0.097 0.000 1.035 333 K CA -0.143 56.192 56.287 0.079 0.000 0.973 333 K CB 0.813 33.336 32.500 0.037 0.000 0.957 333 K HN 0.378 nan 8.250 nan 0.000 0.474 334 L N 1.701 122.951 121.223 0.045 0.000 2.357 334 L HA 0.345 4.685 4.340 0.001 0.000 0.273 334 L C 0.577 177.529 176.870 0.136 0.000 1.080 334 L CA -0.410 54.488 54.840 0.096 0.000 0.803 334 L CB 1.389 43.507 42.059 0.099 0.000 1.174 334 L HN 0.728 nan 8.230 nan 0.000 0.443 335 S N 1.429 117.301 115.700 0.287 0.000 2.570 335 S HA 0.655 5.125 4.470 0.001 0.000 0.270 335 S C -0.959 173.921 174.600 0.466 0.000 1.149 335 S CA -0.873 57.527 58.200 0.333 0.000 0.837 335 S CB 1.577 64.902 63.200 0.208 0.000 1.124 335 S HN 0.418 nan 8.310 nan 0.000 0.465 336 I N 2.023 122.878 120.570 0.475 0.000 2.330 336 I HA 0.389 4.560 4.170 0.001 0.000 0.289 336 I C -0.432 175.861 176.117 0.292 0.000 1.001 336 I CA -0.377 61.193 61.300 0.450 0.000 1.193 336 I CB 1.238 39.499 38.000 0.435 0.000 1.345 336 I HN 0.582 nan 8.210 nan 0.000 0.461 337 E N 6.914 127.292 120.200 0.297 0.000 2.151 337 E HA 0.377 4.727 4.350 0.001 0.000 0.275 337 E C -0.787 175.941 176.600 0.212 0.000 0.936 337 E CA -0.739 55.805 56.400 0.241 0.000 0.777 337 E CB 2.231 32.090 29.700 0.264 0.000 1.108 337 E HN 0.374 nan 8.360 nan 0.000 0.401 338 K N 2.488 122.980 120.400 0.152 0.000 2.234 338 K HA 0.222 4.542 4.320 0.001 0.000 0.277 338 K C -0.368 176.341 176.600 0.181 0.000 1.038 338 K CA -0.460 55.904 56.287 0.127 0.000 0.888 338 K CB 1.091 33.636 32.500 0.075 0.000 1.091 338 K HN 0.300 nan 8.250 nan 0.000 0.467 339 E N 4.293 124.651 120.200 0.263 0.000 2.141 339 E HA 0.263 4.613 4.350 0.001 0.000 0.259 339 E C -2.559 174.217 176.600 0.294 0.000 0.883 339 E CA -2.291 54.286 56.400 0.297 0.000 0.744 339 E CB 1.532 31.485 29.700 0.421 0.000 1.150 339 E HN 0.290 nan 8.360 nan 0.000 0.420 340 P HA 0.042 nan 4.420 nan 0.000 0.271 340 P C 0.317 177.768 177.300 0.252 0.000 1.218 340 P CA -0.037 63.159 63.100 0.160 0.000 0.780 340 P CB 0.632 32.394 31.700 0.104 0.000 0.901 341 N N 1.527 120.345 118.700 0.198 0.000 1.414 341 N HA -0.309 4.431 4.740 0.001 0.000 0.142 341 N C 0.961 176.927 175.510 0.759 0.000 0.587 341 N CA 2.360 55.644 53.050 0.390 0.000 1.068 341 N CB -1.853 36.798 38.487 0.272 0.000 1.317 341 N HN 0.502 nan 8.380 nan 0.000 0.463 342 A N 1.073 124.215 122.820 0.537 0.000 2.337 342 A HA 0.484 4.805 4.320 0.001 0.000 0.227 342 A C 1.129 178.835 177.584 0.204 0.000 1.259 342 A CA 0.756 52.971 52.037 0.297 0.000 0.870 342 A CB -0.781 18.229 19.000 0.017 0.000 0.927 342 A HN 0.721 nan 8.150 nan 0.000 0.497 343 G N 0.326 109.351 108.800 0.375 0.000 2.559 343 G HA2 0.308 4.268 3.960 0.001 0.000 0.235 343 G HA3 0.308 4.268 3.960 0.001 0.000 0.235 343 G C -0.179 174.791 174.900 0.116 0.000 1.266 343 G CA -0.121 45.175 45.100 0.328 0.000 0.847 343 G HN 0.381 nan 8.290 nan 0.000 0.583 344 N N 1.508 120.218 118.700 0.017 0.000 2.371 344 N HA 0.245 4.985 4.740 0.001 0.000 0.280 344 N C -2.314 173.032 175.510 -0.272 0.000 1.084 344 N CA -1.569 51.285 53.050 -0.328 0.000 0.892 344 N CB 2.561 40.792 38.487 -0.426 0.000 1.653 344 N HN -0.012 nan 8.380 nan 0.000 0.480 345 P HA -0.097 nan 4.420 nan 0.000 0.220 345 P C 1.423 178.626 177.300 -0.161 0.000 1.144 345 P CA 0.724 63.687 63.100 -0.228 0.000 0.800 345 P CB 0.456 32.009 31.700 -0.245 0.000 0.772 346 V N -0.267 119.523 119.914 -0.207 0.000 2.594 346 V HA -0.238 3.883 4.120 0.001 0.000 0.253 346 V C 2.598 178.659 176.094 -0.056 0.000 1.069 346 V CA 1.666 63.891 62.300 -0.124 0.000 1.082 346 V CB -0.989 30.749 31.823 -0.142 0.000 0.680 346 V HN 0.118 nan 8.190 nan 0.000 0.469 347 R N 0.323 120.804 120.500 -0.031 0.000 2.120 347 R HA -0.148 4.192 4.340 0.001 0.000 0.234 347 R C 1.946 178.232 176.300 -0.024 0.000 1.123 347 R CA 1.392 57.490 56.100 -0.004 0.000 0.975 347 R CB -0.040 30.261 30.300 0.001 0.000 0.866 347 R HN 0.438 nan 8.270 nan 0.000 0.446 348 K N -1.214 119.170 120.400 -0.026 0.000 2.417 348 K HA 0.132 4.453 4.320 0.001 0.000 0.196 348 K C 0.527 177.121 176.600 -0.009 0.000 1.023 348 K CA 0.502 56.781 56.287 -0.014 0.000 1.122 348 K CB 0.919 33.418 32.500 -0.001 0.000 0.850 348 K HN 0.419 nan 8.250 nan 0.000 0.521 349 G N 1.449 110.240 108.800 -0.016 0.000 2.143 349 G HA2 -0.259 3.701 3.960 0.001 0.000 0.249 349 G HA3 -0.259 3.701 3.960 0.001 0.000 0.249 349 G C 0.011 174.905 174.900 -0.009 0.000 0.981 349 G CA -0.025 45.069 45.100 -0.010 0.000 0.665 349 G HN 0.149 nan 8.290 nan 0.000 0.528 350 L N -0.557 120.655 121.223 -0.018 0.000 2.400 350 L HA 0.578 4.918 4.340 0.001 0.000 0.264 350 L C 0.469 177.321 176.870 -0.030 0.000 1.061 350 L CA -1.237 53.600 54.840 -0.004 0.000 0.799 350 L CB 1.072 43.139 42.059 0.013 0.000 1.240 350 L HN 0.108 nan 8.230 nan 0.000 0.461 351 N N 1.728 120.431 118.700 0.006 0.000 2.437 351 N HA 0.306 5.046 4.740 0.001 0.000 0.259 351 N C -2.611 172.897 175.510 -0.004 0.000 0.983 351 N CA -1.801 51.249 53.050 -0.000 0.000 0.937 351 N CB 1.180 39.700 38.487 0.055 0.000 1.122 351 N HN 0.156 nan 8.380 nan 0.000 0.499 352 P HA 0.119 nan 4.420 nan 0.000 0.282 352 P C 0.158 177.524 177.300 0.111 0.000 1.274 352 P CA -0.063 62.936 63.100 -0.168 0.000 0.770 352 P CB 1.136 32.367 31.700 -0.782 0.000 0.867 353 L N 2.693 124.091 121.223 0.292 0.000 2.362 353 L HA 0.292 4.633 4.340 0.001 0.000 0.204 353 L C 0.802 177.822 176.870 0.249 0.000 1.060 353 L CA 0.528 55.514 54.840 0.244 0.000 0.827 353 L CB -0.009 42.153 42.059 0.173 0.000 1.027 353 L HN 0.261 nan 8.230 nan 0.000 0.474 354 L N 0.236 121.654 121.223 0.325 0.000 2.516 354 L HA 0.737 5.078 4.340 0.001 0.000 0.267 354 L C -0.833 175.910 176.870 -0.213 0.000 0.957 354 L CA -0.140 54.697 54.840 -0.006 0.000 0.860 354 L CB 1.848 43.769 42.059 -0.230 0.000 1.265 354 L HN -0.065 nan 8.230 nan 0.000 0.403 355 G N 3.719 112.081 108.800 -0.730 0.000 2.590 355 G HA2 0.614 4.575 3.960 0.001 0.000 0.310 355 G HA3 0.614 4.575 3.960 0.001 0.000 0.310 355 G C -1.686 173.134 174.900 -0.133 0.000 1.347 355 G CA -0.295 43.996 45.100 -1.349 0.000 0.963 355 G HN 0.247 nan 8.290 nan 0.000 0.494 356 F N 1.259 121.098 119.950 -0.185 0.000 2.436 356 F HA 0.378 4.905 4.527 0.001 0.000 0.340 356 F C 0.113 175.696 175.800 -0.360 0.000 1.113 356 F CA -1.959 56.001 58.000 -0.067 0.000 1.022 356 F CB 2.175 41.115 39.000 -0.100 0.000 1.128 356 F HN 0.320 nan 8.300 nan 0.000 0.466 357 D N 2.519 122.614 120.400 -0.509 0.000 2.295 357 D HA 0.266 4.906 4.640 0.001 0.000 0.248 357 D C 0.526 176.521 176.300 -0.508 0.000 1.154 357 D CA -0.004 53.197 54.000 -1.332 0.000 0.857 357 D CB 1.301 41.066 40.800 -1.725 0.000 1.117 357 D HN 0.327 nan 8.370 nan 0.000 0.468 358 V N 1.421 121.094 119.914 -0.402 0.000 3.376 358 V HA 0.384 4.505 4.120 0.001 0.000 0.313 358 V C 0.295 176.338 176.094 -0.084 0.000 1.393 358 V CA -0.934 61.314 62.300 -0.087 0.000 1.125 358 V CB -1.131 30.640 31.823 -0.086 0.000 1.037 358 V HN 0.283 nan 8.190 nan 0.000 0.440 359 W N 1.781 122.756 121.300 -0.542 0.000 2.193 359 W HA 0.280 4.940 4.660 0.000 0.000 0.338 359 W C 1.578 177.635 176.519 -0.770 0.000 1.310 359 W CA 0.297 57.256 57.345 -0.643 0.000 1.243 359 W CB 0.363 29.241 29.460 -0.971 0.000 1.165 359 W HN 0.258 nan 8.180 nan 0.000 0.566 360 E N 0.771 120.653 120.200 -0.531 0.000 2.160 360 E HA -0.284 4.067 4.350 0.001 0.000 0.195 360 E C 1.991 178.146 176.600 -0.742 0.000 0.991 360 E CA 1.556 57.458 56.400 -0.829 0.000 0.810 360 E CB -0.252 29.115 29.700 -0.555 0.000 0.742 360 E HN 0.654 nan 8.360 nan 0.000 0.466 361 H N -0.666 118.160 119.070 -0.407 0.000 2.518 361 H HA 0.072 4.628 4.556 0.001 0.000 0.289 361 H C 1.833 176.829 175.328 -0.553 0.000 1.051 361 H CA 0.805 56.583 56.048 -0.451 0.000 1.280 361 H CB -0.054 29.342 29.762 -0.610 0.000 1.380 361 H HN 0.119 nan 8.280 nan 0.000 0.566 362 A N 1.086 123.594 122.820 -0.521 0.000 2.066 362 A HA -0.096 4.225 4.320 0.001 0.000 0.218 362 A C 1.467 178.940 177.584 -0.184 0.000 1.157 362 A CA 1.116 52.966 52.037 -0.313 0.000 0.670 362 A CB -0.568 18.321 19.000 -0.185 0.000 0.804 362 A HN 0.768 nan 8.150 nan 0.000 0.453 363 Y N -7.484 112.640 120.300 -0.294 0.000 2.648 363 Y HA 0.373 4.924 4.550 0.001 0.000 0.270 363 Y C 1.370 177.237 175.900 -0.055 0.000 1.043 363 Y CA -0.739 57.151 58.100 -0.351 0.000 1.238 363 Y CB -0.362 37.536 38.460 -0.936 0.000 1.385 363 Y HN 0.011 nan 8.280 nan 0.000 0.569 364 Y N 1.686 121.770 120.300 -0.361 0.000 2.274 364 Y HA -0.137 4.413 4.550 0.001 0.000 0.290 364 Y C 2.004 177.884 175.900 -0.033 0.000 1.145 364 Y CA 1.919 59.919 58.100 -0.167 0.000 1.203 364 Y CB -0.096 38.198 38.460 -0.276 0.000 0.984 364 Y HN 0.247 nan 8.280 nan 0.000 0.533 365 L N -1.503 119.745 121.223 0.042 0.000 2.131 365 L HA -0.234 4.106 4.340 0.001 0.000 0.210 365 L C 2.038 178.883 176.870 -0.041 0.000 1.092 365 L CA 1.839 56.687 54.840 0.013 0.000 0.759 365 L CB -0.574 41.514 42.059 0.047 0.000 0.903 365 L HN 0.178 nan 8.230 nan 0.000 0.435 366 T N -2.642 111.897 114.554 -0.025 0.000 3.033 366 T HA -0.004 4.347 4.350 0.001 0.000 0.248 366 T C 1.146 175.645 174.700 -0.336 0.000 1.040 366 T CA 0.635 62.636 62.100 -0.165 0.000 1.133 366 T CB 0.068 68.841 68.868 -0.159 0.000 0.895 366 T HN 0.178 nan 8.240 nan 0.000 0.465 367 Y N 0.846 121.091 120.300 -0.091 0.000 2.430 367 Y HA 0.305 4.856 4.550 0.001 0.000 0.248 367 Y C 1.287 177.053 175.900 -0.222 0.000 1.108 367 Y CA -0.841 57.201 58.100 -0.098 0.000 1.264 367 Y CB 0.103 38.547 38.460 -0.026 0.000 1.172 367 Y HN 0.041 nan 8.280 nan 0.000 0.520 368 Q N 0.097 119.660 119.800 -0.396 0.000 1.932 368 Q HA -0.409 3.932 4.340 0.001 0.000 0.407 368 Q C 1.114 176.812 176.000 -0.502 0.000 0.787 368 Q CA 2.201 57.346 55.803 -1.096 0.000 0.852 368 Q CB -1.234 27.144 28.738 -0.600 0.000 3.472 368 Q HN 0.694 nan 8.270 nan 0.000 0.793 369 N N 0.080 118.698 118.700 -0.136 0.000 2.571 369 N HA -0.044 4.696 4.740 0.001 0.000 0.189 369 N C -0.065 175.496 175.510 0.086 0.000 1.154 369 N CA 0.496 53.632 53.050 0.143 0.000 0.907 369 N CB -0.025 38.540 38.487 0.129 0.000 0.977 369 N HN 0.214 nan 8.380 nan 0.000 0.449 370 R N 1.142 121.668 120.500 0.043 0.000 4.556 370 R HA 0.109 4.450 4.340 0.001 0.000 0.197 370 R C 1.057 177.265 176.300 -0.153 0.000 1.791 370 R CA -0.249 55.855 56.100 0.007 0.000 1.526 370 R CB -0.014 30.341 30.300 0.091 0.000 1.410 370 R HN 0.365 nan 8.270 nan 0.000 0.826 371 R N 1.373 121.695 120.500 -0.296 0.000 2.081 371 R HA -0.180 4.161 4.340 0.001 0.000 0.235 371 R C 1.831 177.874 176.300 -0.429 0.000 1.131 371 R CA 1.763 57.461 56.100 -0.671 0.000 0.960 371 R CB -0.082 29.883 30.300 -0.557 0.000 0.856 371 R HN 0.458 nan 8.270 nan 0.000 0.436 372 A N 1.190 123.873 122.820 -0.229 0.000 1.940 372 A HA -0.195 4.126 4.320 0.001 0.000 0.219 372 A C 1.617 179.106 177.584 -0.158 0.000 1.176 372 A CA 1.935 53.880 52.037 -0.154 0.000 0.631 372 A CB -0.487 18.466 19.000 -0.079 0.000 0.814 372 A HN 0.384 nan 8.150 nan 0.000 0.446 373 D N -1.512 118.805 120.400 -0.137 0.000 2.117 373 D HA -0.133 4.508 4.640 0.001 0.000 0.197 373 D C 1.740 177.868 176.300 -0.288 0.000 0.987 373 D CA 1.715 55.670 54.000 -0.076 0.000 0.829 373 D CB -0.500 40.365 40.800 0.110 0.000 0.961 373 D HN 0.746 nan 8.370 nan 0.000 0.460 374 H N 0.530 119.098 119.070 -0.837 0.000 2.321 374 H HA 0.002 4.559 4.556 0.001 0.000 0.300 374 H C 2.102 177.004 175.328 -0.709 0.000 1.087 374 H CA 1.297 56.558 56.048 -1.310 0.000 1.319 374 H CB -0.434 28.453 29.762 -1.458 0.000 1.379 374 H HN 0.049 nan 8.280 nan 0.000 0.501 375 L N 0.372 121.222 121.223 -0.621 0.000 2.083 375 L HA -0.168 4.173 4.340 0.001 0.000 0.209 375 L C 2.750 179.425 176.870 -0.325 0.000 1.083 375 L CA 1.700 56.226 54.840 -0.523 0.000 0.752 375 L CB -0.495 41.439 42.059 -0.209 0.000 0.899 375 L HN 0.321 nan 8.230 nan 0.000 0.433 376 K N 0.185 120.508 120.400 -0.129 0.000 2.097 376 K HA -0.204 4.116 4.320 0.001 0.000 0.206 376 K C 1.343 177.987 176.600 0.073 0.000 1.049 376 K CA 1.737 58.083 56.287 0.098 0.000 0.933 376 K CB -0.029 32.501 32.500 0.049 0.000 0.717 376 K HN 0.272 nan 8.250 nan 0.000 0.442 377 D N 0.987 121.302 120.400 -0.142 0.000 2.277 377 D HA -0.054 4.586 4.640 0.001 0.000 0.208 377 D C 1.940 178.083 176.300 -0.262 0.000 0.962 377 D CA 0.418 54.344 54.000 -0.123 0.000 0.865 377 D CB 0.013 40.774 40.800 -0.063 0.000 0.939 377 D HN 0.220 nan 8.370 nan 0.000 0.510 378 L N -0.667 120.198 121.223 -0.597 0.000 2.131 378 L HA -0.141 4.200 4.340 0.001 0.000 0.210 378 L C 2.010 178.608 176.870 -0.453 0.000 1.092 378 L CA 0.885 55.236 54.840 -0.814 0.000 0.759 378 L CB -0.358 40.764 42.059 -1.562 0.000 0.903 378 L HN 0.157 nan 8.230 nan 0.000 0.435 379 W N -0.200 121.080 121.300 -0.033 0.000 2.364 379 W HA -0.228 4.432 4.660 0.001 0.000 0.281 379 W C 2.930 179.544 176.519 0.158 0.000 1.219 379 W CA 1.086 58.543 57.345 0.187 0.000 1.220 379 W CB -0.656 28.934 29.460 0.217 0.000 1.127 379 W HN 0.239 nan 8.180 nan 0.000 0.556 380 S N 1.010 116.845 115.700 0.226 0.000 2.469 380 S HA -0.168 4.302 4.470 0.001 0.000 0.238 380 S C 1.381 176.028 174.600 0.078 0.000 0.998 380 S CA 1.382 59.670 58.200 0.147 0.000 0.957 380 S CB -0.981 62.261 63.200 0.070 0.000 0.764 380 S HN 0.503 nan 8.310 nan 0.000 0.514 381 I N -1.694 118.879 120.570 0.005 0.000 4.081 381 I HA 0.485 4.656 4.170 0.001 0.000 0.333 381 I C -0.317 175.877 176.117 0.128 0.000 1.413 381 I CA -0.700 60.586 61.300 -0.024 0.000 1.110 381 I CB 0.550 38.402 38.000 -0.247 0.000 1.082 381 I HN -0.081 nan 8.210 nan 0.000 0.402 382 V N 2.876 122.873 119.914 0.140 0.000 2.572 382 V HA 0.061 4.182 4.120 0.001 0.000 0.291 382 V C 0.014 176.022 176.094 -0.143 0.000 1.039 382 V CA 0.267 62.550 62.300 -0.028 0.000 1.055 382 V CB 0.903 32.568 31.823 -0.262 0.000 0.969 382 V HN 0.280 nan 8.190 nan 0.000 0.482 383 D N 4.171 124.471 120.400 -0.167 0.000 2.456 383 D HA 0.135 4.775 4.640 0.001 0.000 0.219 383 D C 0.528 176.754 176.300 -0.122 0.000 1.126 383 D CA -0.379 53.583 54.000 -0.063 0.000 0.890 383 D CB 0.562 41.365 40.800 0.004 0.000 1.025 383 D HN 0.562 nan 8.370 nan 0.000 0.511 384 W N 2.103 123.443 121.300 0.066 0.000 2.421 384 W HA -0.098 4.562 4.660 0.001 0.000 0.270 384 W C 1.716 178.248 176.519 0.022 0.000 1.233 384 W CA 0.026 57.391 57.345 0.033 0.000 1.226 384 W CB 0.266 29.721 29.460 -0.008 0.000 1.121 384 W HN 0.366 nan 8.180 nan 0.000 0.579 385 D N 0.166 120.684 120.400 0.196 0.000 2.117 385 D HA -0.161 4.480 4.640 0.001 0.000 0.197 385 D C 2.084 178.445 176.300 0.101 0.000 0.987 385 D CA 1.394 55.474 54.000 0.134 0.000 0.829 385 D CB -0.531 40.328 40.800 0.099 0.000 0.961 385 D HN 0.195 nan 8.370 nan 0.000 0.460 386 I N 0.427 121.036 120.570 0.065 0.000 2.353 386 I HA -0.186 3.985 4.170 0.001 0.000 0.248 386 I C 2.344 178.485 176.117 0.040 0.000 1.119 386 I CA 0.476 61.800 61.300 0.041 0.000 1.417 386 I CB -0.050 37.957 38.000 0.011 0.000 1.078 386 I HN -0.118 nan 8.210 nan 0.000 0.421 387 V N 0.777 120.701 119.914 0.017 0.000 2.307 387 V HA -0.246 3.874 4.120 0.001 0.000 0.245 387 V C 2.284 178.468 176.094 0.149 0.000 1.045 387 V CA 1.802 64.123 62.300 0.036 0.000 1.024 387 V CB -0.704 31.071 31.823 -0.079 0.000 0.651 387 V HN 0.405 nan 8.190 nan 0.000 0.449 388 E N 0.980 121.302 120.200 0.202 0.000 2.118 388 E HA -0.207 4.143 4.350 0.001 0.000 0.195 388 E C 2.300 179.008 176.600 0.180 0.000 0.992 388 E CA 1.645 58.169 56.400 0.207 0.000 0.804 388 E CB -0.278 29.529 29.700 0.178 0.000 0.741 388 E HN 0.748 nan 8.360 nan 0.000 0.458 389 S N 0.539 116.317 115.700 0.129 0.000 2.474 389 S HA -0.101 4.370 4.470 0.001 0.000 0.235 389 S C 1.753 176.413 174.600 0.100 0.000 0.997 389 S CA 0.599 58.859 58.200 0.099 0.000 0.949 389 S CB -0.074 63.169 63.200 0.072 0.000 0.766 389 S HN 0.158 nan 8.310 nan 0.000 0.517 390 R N -1.070 119.505 120.500 0.125 0.000 2.240 390 R HA 0.236 4.576 4.340 0.001 0.000 0.203 390 R C 0.580 176.987 176.300 0.178 0.000 1.011 390 R CA 0.317 56.492 56.100 0.124 0.000 1.007 390 R CB -0.095 30.277 30.300 0.119 0.000 0.911 390 R HN 0.530 nan 8.270 nan 0.000 0.468 391 Y N 0.000 120.330 120.300 0.051 0.000 2.660 391 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 391 Y CA 0.000 58.128 58.100 0.046 0.000 1.940 391 Y CB 0.000 38.493 38.460 0.056 0.000 1.050 391 Y HN 0.000 nan 8.280 nan 0.000 0.758