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 3bqh_1_A DATA FIRST_RESID 197 DATA SEQUENCE NTRTIYLAGG cFWGLEAYFQ RIDGVVDAVS GYANGNTKNP SYEDVSYRHT DATA SEQUENCE GHAETVKVTY DADKLSLDDI LQYFFRVVDP TSLNKQGNDT GTQYRSGVYY DATA SEQUENCE TDPAEKAVIA AALKREQQKY QLPLVVENEP LKNFYDAEEY HQDYLIKNPN DATA SEQUENCE GYcXXXIRKA DEPLP 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 197 N HA 0.000 nan 4.740 nan 0.000 0.220 197 N C 0.000 175.449 175.510 -0.102 0.000 1.280 197 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 197 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 198 T N -0.246 114.224 114.554 -0.140 0.000 2.940 198 T HA 0.869 5.231 4.350 0.019 0.000 0.288 198 T C -0.357 174.147 174.700 -0.327 0.000 1.033 198 T CA -0.572 61.387 62.100 -0.235 0.000 1.033 198 T CB 2.595 71.350 68.868 -0.187 0.000 1.079 198 T HN 0.326 nan 8.240 nan 0.000 0.496 199 R N 0.092 120.232 120.500 -0.601 0.000 2.808 199 R HA 0.711 5.062 4.340 0.019 0.000 0.272 199 R C -1.019 174.909 176.300 -0.621 0.000 0.995 199 R CA -0.895 54.842 56.100 -0.606 0.000 0.917 199 R CB 2.637 32.513 30.300 -0.707 0.000 1.217 199 R HN 0.777 nan 8.270 nan 0.000 0.471 200 T N 1.266 115.646 114.554 -0.288 0.000 2.907 200 T HA 0.640 5.002 4.350 0.019 0.000 0.292 200 T C -1.220 173.444 174.700 -0.059 0.000 1.043 200 T CA -0.555 61.422 62.100 -0.206 0.000 1.003 200 T CB 1.634 70.357 68.868 -0.242 0.000 1.084 200 T HN 0.364 nan 8.240 nan 0.000 0.483 201 I N 1.518 121.994 120.570 -0.157 0.000 2.752 201 I HA 0.524 4.706 4.170 0.019 0.000 0.295 201 I C -2.119 173.800 176.117 -0.329 0.000 1.219 201 I CA -0.997 60.256 61.300 -0.077 0.000 1.030 201 I CB 1.738 39.715 38.000 -0.039 0.000 1.259 201 I HN 0.589 nan 8.210 nan 0.000 0.423 202 Y N 6.728 126.914 120.300 -0.190 0.000 2.331 202 Y HA 0.696 5.262 4.550 0.026 0.000 0.338 202 Y C -0.724 174.985 175.900 -0.318 0.000 0.976 202 Y CA -0.647 57.336 58.100 -0.196 0.000 1.137 202 Y CB 1.327 39.765 38.460 -0.037 0.000 1.172 202 Y HN 0.280 nan 8.280 nan 0.000 0.478 203 L N 3.528 124.616 121.223 -0.225 0.000 2.356 203 L HA 0.866 5.218 4.340 0.019 0.000 0.277 203 L C -0.375 176.471 176.870 -0.040 0.000 0.996 203 L CA -1.142 53.465 54.840 -0.389 0.000 0.822 203 L CB 1.862 43.563 42.059 -0.597 0.000 1.256 203 L HN 0.677 nan 8.230 nan 0.000 0.413 204 A N 1.703 124.511 122.820 -0.020 0.000 2.287 204 A HA 0.766 5.097 4.320 0.019 0.000 0.317 204 A C 0.475 178.292 177.584 0.387 0.000 1.220 204 A CA -0.185 51.985 52.037 0.222 0.000 0.835 204 A CB 1.047 20.178 19.000 0.219 0.000 1.180 204 A HN 0.890 nan 8.150 nan 0.000 0.500 205 G N 1.124 110.160 108.800 0.393 0.000 5.253 205 G HA2 0.606 4.578 3.960 0.019 0.000 0.238 205 G HA3 0.606 4.578 3.960 0.019 0.000 0.238 205 G C 0.431 175.448 174.900 0.195 0.000 0.867 205 G CA 0.699 45.983 45.100 0.306 0.000 0.717 205 G HN 2.154 nan 8.290 nan 0.000 0.405 206 G N -0.606 108.339 108.800 0.242 0.000 2.318 206 G HA2 0.249 4.221 3.960 0.019 0.000 0.367 206 G HA3 0.249 4.221 3.960 0.019 0.000 0.367 206 G C 0.444 175.513 174.900 0.281 0.000 1.260 206 G CA 0.042 45.280 45.100 0.230 0.000 1.055 206 G HN 1.685 nan 8.290 nan 0.000 0.484 207 c N 0.557 119.239 118.600 0.137 0.000 2.517 207 c HA 0.449 5.030 4.570 0.019 0.000 0.403 207 c C 2.051 176.231 174.090 0.150 0.000 1.467 207 c CA 0.203 56.560 56.329 0.046 0.000 1.542 207 c CB -1.715 40.754 42.510 -0.070 0.000 2.482 207 c HN 1.488 nan 8.230 nan 0.000 0.610 208 F N 1.724 121.733 119.950 0.098 0.000 2.546 208 F HA 0.161 4.698 4.527 0.016 0.000 0.298 208 F C 1.472 177.443 175.800 0.286 0.000 1.120 208 F CA -0.840 57.261 58.000 0.169 0.000 1.456 208 F CB -1.472 37.603 39.000 0.126 0.000 1.088 208 F HN 0.658 nan 8.300 nan 0.000 0.572 209 W N 1.897 123.545 121.300 0.579 0.000 2.355 209 W HA 0.090 4.762 4.660 0.019 0.000 0.309 209 W C 2.608 179.292 176.519 0.275 0.000 1.206 209 W CA 1.301 58.868 57.345 0.369 0.000 1.284 209 W CB -1.477 28.150 29.460 0.278 0.000 1.145 209 W HN 0.199 nan 8.180 nan 0.000 0.502 210 G N -0.058 109.026 108.800 0.473 0.000 2.394 210 G HA2 -0.172 3.800 3.960 0.019 0.000 0.214 210 G HA3 -0.172 3.800 3.960 0.019 0.000 0.214 210 G C 1.514 176.598 174.900 0.306 0.000 1.176 210 G CA 0.759 46.045 45.100 0.309 0.000 0.786 210 G HN 0.138 nan 8.290 nan 0.000 0.533 211 L N 0.890 122.321 121.223 0.346 0.000 2.046 211 L HA -0.020 4.331 4.340 0.019 0.000 0.208 211 L C 2.675 179.848 176.870 0.506 0.000 1.077 211 L CA 2.518 57.620 54.840 0.436 0.000 0.747 211 L CB -0.530 41.806 42.059 0.462 0.000 0.896 211 L HN 0.481 nan 8.230 nan 0.000 0.432 212 E N -0.597 119.844 120.200 0.403 0.000 2.038 212 E HA -0.271 4.090 4.350 0.019 0.000 0.195 212 E C 2.065 178.819 176.600 0.258 0.000 1.000 212 E CA 1.345 57.928 56.400 0.305 0.000 0.803 212 E CB -0.220 29.616 29.700 0.228 0.000 0.750 212 E HN 0.553 nan 8.360 nan 0.000 0.448 213 A N 0.402 123.367 122.820 0.242 0.000 1.908 213 A HA -0.217 4.115 4.320 0.019 0.000 0.218 213 A C 2.098 179.767 177.584 0.142 0.000 1.181 213 A CA 1.623 53.758 52.037 0.164 0.000 0.627 213 A CB -1.048 18.049 19.000 0.160 0.000 0.818 213 A HN 0.624 nan 8.150 nan 0.000 0.445 214 Y N -0.593 119.733 120.300 0.043 0.000 2.097 214 Y HA -0.234 4.327 4.550 0.018 0.000 0.282 214 Y C 1.948 177.726 175.900 -0.203 0.000 1.152 214 Y CA 2.004 60.044 58.100 -0.100 0.000 1.136 214 Y CB -0.656 37.714 38.460 -0.150 0.000 0.975 214 Y HN 0.264 nan 8.280 nan 0.000 0.498 215 F N 1.074 120.963 119.950 -0.102 0.000 2.234 215 F HA -0.201 4.339 4.527 0.022 0.000 0.299 215 F C 2.546 178.218 175.800 -0.214 0.000 1.087 215 F CA 1.785 59.636 58.000 -0.248 0.000 1.340 215 F CB -0.704 38.259 39.000 -0.063 0.000 1.031 215 F HN 0.290 nan 8.300 nan 0.000 0.500 216 Q N 0.985 120.811 119.800 0.044 0.000 2.488 216 Q HA -0.154 4.198 4.340 0.019 0.000 0.211 216 Q C 1.696 177.654 176.000 -0.071 0.000 0.967 216 Q CA 1.088 56.889 55.803 -0.003 0.000 0.926 216 Q CB -0.598 28.152 28.738 0.019 0.000 0.992 216 Q HN 0.544 nan 8.270 nan 0.000 0.506 217 R N 0.546 120.959 120.500 -0.145 0.000 2.312 217 R HA 0.258 4.610 4.340 0.019 0.000 0.205 217 R C 0.234 176.395 176.300 -0.232 0.000 0.904 217 R CA -0.167 55.836 56.100 -0.162 0.000 1.052 217 R CB 0.108 30.316 30.300 -0.154 0.000 1.014 217 R HN 0.122 nan 8.270 nan 0.000 0.503 218 I N 2.664 123.035 120.570 -0.332 0.000 2.416 218 I HA 0.022 4.203 4.170 0.019 0.000 0.288 218 I C 0.050 176.042 176.117 -0.209 0.000 1.051 218 I CA -0.439 60.619 61.300 -0.403 0.000 1.375 218 I CB 0.889 38.471 38.000 -0.696 0.000 1.407 218 I HN 0.139 nan 8.210 nan 0.000 0.516 219 D N 5.390 125.701 120.400 -0.148 0.000 2.434 219 D HA 0.119 4.770 4.640 0.019 0.000 0.252 219 D C 0.917 177.202 176.300 -0.025 0.000 1.185 219 D CA 1.376 55.339 54.000 -0.061 0.000 0.886 219 D CB 1.014 41.796 40.800 -0.029 0.000 1.148 219 D HN 0.904 nan 8.370 nan 0.000 0.483 220 G N 2.554 111.354 108.800 0.000 0.000 2.278 220 G HA2 -0.226 3.746 3.960 0.019 0.000 0.210 220 G HA3 -0.226 3.746 3.960 0.019 0.000 0.210 220 G C 0.286 175.229 174.900 0.071 0.000 1.000 220 G CA -0.011 45.117 45.100 0.047 0.000 0.635 220 G HN 0.554 nan 8.290 nan 0.000 0.495 221 V N 2.365 122.299 119.914 0.033 0.000 2.427 221 V HA 0.336 4.467 4.120 0.019 0.000 0.268 221 V C 1.783 177.892 176.094 0.024 0.000 1.046 221 V CA 0.349 62.683 62.300 0.057 0.000 0.970 221 V CB 1.444 33.294 31.823 0.044 0.000 1.001 221 V HN 0.197 nan 8.190 nan 0.000 0.476 222 V N 3.422 123.349 119.914 0.021 0.000 2.535 222 V HA 0.070 4.202 4.120 0.019 0.000 0.246 222 V C 0.566 176.647 176.094 -0.022 0.000 1.045 222 V CA 1.390 63.684 62.300 -0.010 0.000 1.058 222 V CB -0.153 31.652 31.823 -0.029 0.000 0.689 222 V HN 0.994 nan 8.190 nan 0.000 0.461 223 D N -1.839 118.543 120.400 -0.031 0.000 2.663 223 D HA 0.601 5.253 4.640 0.019 0.000 0.233 223 D C -1.374 174.893 176.300 -0.055 0.000 1.240 223 D CA 0.185 54.161 54.000 -0.040 0.000 0.774 223 D CB 1.922 42.690 40.800 -0.054 0.000 1.443 223 D HN 0.181 nan 8.370 nan 0.000 0.441 224 A N 1.733 124.529 122.820 -0.039 0.000 2.457 224 A HA 0.594 4.925 4.320 0.019 0.000 0.283 224 A C -1.396 176.168 177.584 -0.033 0.000 1.166 224 A CA -0.554 51.457 52.037 -0.043 0.000 0.740 224 A CB 1.017 20.042 19.000 0.042 0.000 1.181 224 A HN 0.306 nan 8.150 nan 0.000 0.446 225 V N 2.320 122.196 119.914 -0.062 0.000 2.370 225 V HA 0.379 4.510 4.120 0.019 0.000 0.283 225 V C 0.596 176.710 176.094 0.034 0.000 1.023 225 V CA -0.412 61.881 62.300 -0.011 0.000 0.857 225 V CB 1.470 33.306 31.823 0.022 0.000 0.985 225 V HN 0.851 nan 8.190 nan 0.000 0.443 226 S N 3.175 118.809 115.700 -0.109 0.000 2.565 226 S HA 0.744 5.225 4.470 0.019 0.000 0.276 226 S C 0.547 174.932 174.600 -0.359 0.000 1.326 226 S CA 0.230 58.210 58.200 -0.367 0.000 1.045 226 S CB 1.297 63.872 63.200 -1.042 0.000 0.918 226 S HN 1.159 nan 8.310 nan 0.000 0.505 227 G N 1.149 109.786 108.800 -0.272 0.000 2.634 227 G HA2 0.566 4.537 3.960 0.019 0.000 0.309 227 G HA3 0.566 4.537 3.960 0.019 0.000 0.309 227 G C -2.372 172.203 174.900 -0.541 0.000 1.299 227 G CA -0.640 44.056 45.100 -0.673 0.000 0.798 227 G HN 0.497 nan 8.290 nan 0.000 0.490 228 Y N 0.131 120.273 120.300 -0.263 0.000 2.331 228 Y HA 0.762 5.321 4.550 0.015 0.000 0.334 228 Y C 0.528 176.454 175.900 0.044 0.000 0.960 228 Y CA -0.875 57.212 58.100 -0.023 0.000 1.130 228 Y CB 1.900 40.272 38.460 -0.147 0.000 1.164 228 Y HN 0.783 nan 8.280 nan 0.000 0.458 229 A N 2.128 125.164 122.820 0.360 0.000 2.380 229 A HA 0.687 5.019 4.320 0.019 0.000 0.315 229 A C -0.198 177.415 177.584 0.049 0.000 1.101 229 A CA -1.087 51.103 52.037 0.255 0.000 0.771 229 A CB 0.602 19.820 19.000 0.362 0.000 1.287 229 A HN 0.816 nan 8.150 nan 0.000 0.436 230 N N -0.474 118.134 118.700 -0.153 0.000 2.725 230 N HA -0.149 4.603 4.740 0.019 0.000 0.251 230 N C 0.245 175.567 175.510 -0.314 0.000 1.031 230 N CA 1.432 54.296 53.050 -0.310 0.000 0.720 230 N CB -1.113 37.023 38.487 -0.585 0.000 0.930 230 N HN 1.201 nan 8.380 nan 0.000 0.543 231 G N -0.809 107.673 108.800 -0.529 0.000 2.642 231 G HA2 0.460 4.431 3.960 0.019 0.000 0.291 231 G HA3 0.460 4.431 3.960 0.019 0.000 0.291 231 G C 0.666 175.238 174.900 -0.547 0.000 1.345 231 G CA -0.643 43.877 45.100 -0.967 0.000 1.043 231 G HN 0.333 nan 8.290 nan 0.000 0.528 232 N N -1.312 117.147 118.700 -0.402 0.000 2.236 232 N HA 0.148 4.899 4.740 0.019 0.000 0.196 232 N C 0.374 175.845 175.510 -0.066 0.000 1.114 232 N CA 0.312 53.264 53.050 -0.163 0.000 0.859 232 N CB 0.757 39.179 38.487 -0.108 0.000 0.982 232 N HN 0.574 nan 8.380 nan 0.000 0.493 233 T N -2.228 112.326 114.554 0.001 0.000 2.926 233 T HA 0.458 4.820 4.350 0.019 0.000 0.289 233 T C -0.678 174.066 174.700 0.074 0.000 1.054 233 T CA -0.949 61.190 62.100 0.065 0.000 1.015 233 T CB 2.253 71.152 68.868 0.051 0.000 1.167 233 T HN -0.210 nan 8.240 nan 0.000 0.526 234 K N 1.355 121.693 120.400 -0.104 0.000 2.123 234 K HA 0.409 4.741 4.320 0.019 0.000 0.259 234 K C -0.177 176.053 176.600 -0.618 0.000 0.960 234 K CA -0.950 55.113 56.287 -0.373 0.000 0.872 234 K CB 0.646 33.070 32.500 -0.126 0.000 1.079 234 K HN 0.686 nan 8.250 nan 0.000 0.440 235 N N 1.872 119.842 118.700 -1.216 0.000 2.686 235 N HA -0.125 4.626 4.740 0.019 0.000 0.261 235 N C -2.404 172.843 175.510 -0.438 0.000 1.001 235 N CA 0.464 53.103 53.050 -0.685 0.000 0.764 235 N CB -1.206 37.116 38.487 -0.276 0.000 0.898 235 N HN 0.543 nan 8.380 nan 0.000 0.544 236 P HA 0.158 nan 4.420 nan 0.000 0.277 236 P C 0.118 177.229 177.300 -0.315 0.000 1.240 236 P CA -0.226 62.609 63.100 -0.441 0.000 0.798 236 P CB 1.030 32.298 31.700 -0.721 0.000 0.979 237 S N 1.071 116.624 115.700 -0.246 0.000 2.730 237 S HA 0.165 4.646 4.470 0.019 0.000 0.284 237 S C 1.092 175.566 174.600 -0.211 0.000 1.153 237 S CA -0.467 57.686 58.200 -0.079 0.000 0.995 237 S CB 0.350 63.551 63.200 0.002 0.000 1.058 237 S HN 0.473 nan 8.310 nan 0.000 0.552 238 Y N 1.398 121.667 120.300 -0.052 0.000 2.165 238 Y HA -0.116 4.445 4.550 0.019 0.000 0.286 238 Y C 2.022 177.828 175.900 -0.158 0.000 1.155 238 Y CA 2.373 60.436 58.100 -0.063 0.000 1.164 238 Y CB -0.625 38.043 38.460 0.348 0.000 0.978 238 Y HN 0.801 nan 8.280 nan 0.000 0.513 239 E N 0.243 120.426 120.200 -0.029 0.000 2.077 239 E HA -0.180 4.182 4.350 0.019 0.000 0.193 239 E C 1.854 178.365 176.600 -0.148 0.000 0.989 239 E CA 1.559 57.951 56.400 -0.013 0.000 0.800 239 E CB -0.358 29.424 29.700 0.137 0.000 0.746 239 E HN 0.528 nan 8.360 nan 0.000 0.452 240 D N -0.039 120.239 120.400 -0.202 0.000 2.097 240 D HA -0.115 4.537 4.640 0.019 0.000 0.195 240 D C 2.034 178.135 176.300 -0.332 0.000 0.989 240 D CA 0.982 54.847 54.000 -0.226 0.000 0.827 240 D CB -0.312 40.355 40.800 -0.221 0.000 0.966 240 D HN 0.057 nan 8.370 nan 0.000 0.456 241 V N 1.011 120.625 119.914 -0.500 0.000 2.343 241 V HA -0.189 3.943 4.120 0.019 0.000 0.247 241 V C 2.477 178.224 176.094 -0.579 0.000 1.051 241 V CA 1.698 63.678 62.300 -0.534 0.000 1.036 241 V CB -0.455 30.903 31.823 -0.776 0.000 0.654 241 V HN 0.128 nan 8.190 nan 0.000 0.451 242 S N -1.583 113.633 115.700 -0.808 0.000 2.414 242 S HA -0.046 4.436 4.470 0.019 0.000 0.227 242 S C 1.634 175.667 174.600 -0.946 0.000 1.022 242 S CA 1.225 58.823 58.200 -1.003 0.000 0.958 242 S CB -0.164 62.141 63.200 -1.491 0.000 0.797 242 S HN 0.686 nan 8.310 nan 0.000 0.493 243 Y N 0.127 120.190 120.300 -0.395 0.000 2.526 243 Y HA 0.366 4.927 4.550 0.018 0.000 0.265 243 Y C 1.803 177.357 175.900 -0.576 0.000 1.092 243 Y CA -0.337 57.528 58.100 -0.392 0.000 1.277 243 Y CB 0.156 38.465 38.460 -0.253 0.000 1.228 243 Y HN -0.011 nan 8.280 nan 0.000 0.507 244 R N 0.358 120.652 120.500 -0.345 0.000 2.388 244 R HA 0.097 4.449 4.340 0.019 0.000 0.247 244 R C -0.588 175.544 176.300 -0.280 0.000 0.931 244 R CA 0.084 55.991 56.100 -0.321 0.000 1.082 244 R CB -0.352 29.865 30.300 -0.138 0.000 1.135 244 R HN 0.354 nan 8.270 nan 0.000 0.525 245 H N -0.113 118.909 119.070 -0.080 0.000 2.692 245 H HA -0.126 4.441 4.556 0.017 0.000 0.316 245 H C 1.019 176.305 175.328 -0.070 0.000 1.176 245 H CA 1.234 57.234 56.048 -0.081 0.000 1.142 245 H CB -2.012 27.715 29.762 -0.057 0.000 1.475 245 H HN 0.381 nan 8.280 nan 0.000 0.423 246 T N -3.537 111.014 114.554 -0.005 0.000 3.051 246 T HA 0.149 4.511 4.350 0.019 0.000 0.269 246 T C 2.048 176.720 174.700 -0.046 0.000 1.127 246 T CA 1.324 63.440 62.100 0.028 0.000 1.107 246 T CB 0.096 69.057 68.868 0.154 0.000 0.898 246 T HN 1.041 nan 8.240 nan 0.000 0.517 247 G N 0.702 109.474 108.800 -0.047 0.000 2.195 247 G HA2 -0.238 3.733 3.960 0.019 0.000 0.246 247 G HA3 -0.238 3.733 3.960 0.019 0.000 0.246 247 G C -0.077 174.732 174.900 -0.150 0.000 0.984 247 G CA 0.095 45.128 45.100 -0.112 0.000 0.633 247 G HN 0.761 nan 8.290 nan 0.000 0.525 248 H N 0.987 120.019 119.070 -0.063 0.000 2.707 248 H HA 0.600 5.163 4.556 0.013 0.000 0.359 248 H C 0.741 176.064 175.328 -0.008 0.000 1.113 248 H CA 0.869 56.909 56.048 -0.013 0.000 1.422 248 H CB 1.213 30.987 29.762 0.021 0.000 1.443 248 H HN 0.618 nan 8.280 nan 0.000 0.591 249 A N 2.455 125.393 122.820 0.196 0.000 2.317 249 A HA 0.256 4.587 4.320 0.019 0.000 0.327 249 A C -0.127 177.601 177.584 0.241 0.000 1.178 249 A CA -0.847 51.291 52.037 0.169 0.000 0.817 249 A CB 0.455 19.612 19.000 0.262 0.000 1.189 249 A HN 0.826 nan 8.150 nan 0.000 0.489 250 E N 1.324 121.582 120.200 0.098 0.000 2.415 250 E HA 0.262 4.624 4.350 0.019 0.000 0.260 250 E C -0.470 176.334 176.600 0.340 0.000 1.016 250 E CA 0.664 57.145 56.400 0.135 0.000 0.924 250 E CB 0.462 29.971 29.700 -0.319 0.000 0.961 250 E HN 0.589 nan 8.360 nan 0.000 0.459 251 T N 1.661 116.513 114.554 0.496 0.000 2.900 251 T HA 0.372 4.733 4.350 0.019 0.000 0.295 251 T C -0.665 174.320 174.700 0.474 0.000 1.044 251 T CA -0.662 61.733 62.100 0.492 0.000 0.995 251 T CB 1.718 70.961 68.868 0.625 0.000 1.072 251 T HN 0.097 nan 8.240 nan 0.000 0.473 252 V N 2.733 122.825 119.914 0.296 0.000 2.409 252 V HA 0.439 4.571 4.120 0.019 0.000 0.291 252 V C 0.151 176.171 176.094 -0.125 0.000 1.020 252 V CA -0.923 61.454 62.300 0.130 0.000 0.848 252 V CB 1.524 33.410 31.823 0.106 0.000 0.990 252 V HN 0.776 nan 8.190 nan 0.000 0.430 253 K N 4.826 125.058 120.400 -0.280 0.000 2.310 253 K HA 0.467 4.799 4.320 0.019 0.000 0.290 253 K C -1.035 175.241 176.600 -0.539 0.000 1.077 253 K CA -0.283 55.521 56.287 -0.805 0.000 0.922 253 K CB 0.926 32.803 32.500 -1.039 0.000 1.057 253 K HN 0.491 nan 8.250 nan 0.000 0.479 254 V N 4.494 124.077 119.914 -0.552 0.000 2.370 254 V HA 0.201 4.333 4.120 0.019 0.000 0.279 254 V C -0.190 175.763 176.094 -0.234 0.000 1.029 254 V CA -0.605 61.473 62.300 -0.370 0.000 0.870 254 V CB 1.542 33.060 31.823 -0.509 0.000 0.984 254 V HN 0.807 nan 8.190 nan 0.000 0.451 255 T N 5.928 120.389 114.554 -0.155 0.000 2.771 255 T HA 0.663 5.025 4.350 0.019 0.000 0.281 255 T C -0.771 173.922 174.700 -0.012 0.000 0.982 255 T CA -0.236 61.780 62.100 -0.140 0.000 0.978 255 T CB 0.674 69.447 68.868 -0.160 0.000 0.930 255 T HN 0.657 nan 8.240 nan 0.000 0.447 256 Y N -0.090 120.149 120.300 -0.101 0.000 2.576 256 Y HA 0.654 5.215 4.550 0.019 0.000 0.346 256 Y C -0.546 175.331 175.900 -0.039 0.000 1.018 256 Y CA -1.667 56.398 58.100 -0.059 0.000 1.050 256 Y CB 1.064 39.500 38.460 -0.041 0.000 1.280 256 Y HN 0.336 nan 8.280 nan 0.000 0.474 257 D N 1.837 122.305 120.400 0.113 0.000 2.344 257 D HA 0.195 4.846 4.640 0.019 0.000 0.253 257 D C 0.914 177.283 176.300 0.115 0.000 1.255 257 D CA 0.485 54.510 54.000 0.041 0.000 0.894 257 D CB 1.567 42.397 40.800 0.049 0.000 1.067 257 D HN 0.871 nan 8.370 nan 0.000 0.492 258 A N 4.102 126.921 122.820 -0.002 0.000 2.178 258 A HA -0.155 4.176 4.320 0.019 0.000 0.218 258 A C 1.572 179.205 177.584 0.083 0.000 1.157 258 A CA 0.938 53.017 52.037 0.070 0.000 0.689 258 A CB 0.068 19.047 19.000 -0.034 0.000 0.787 258 A HN 0.538 nan 8.150 nan 0.000 0.465 259 D N -0.835 119.598 120.400 0.055 0.000 2.333 259 D HA 0.020 4.672 4.640 0.019 0.000 0.208 259 D C 1.673 178.008 176.300 0.058 0.000 0.984 259 D CA 0.795 54.822 54.000 0.045 0.000 0.873 259 D CB 0.166 40.981 40.800 0.024 0.000 0.935 259 D HN 0.542 nan 8.370 nan 0.000 0.521 260 K N -0.490 119.959 120.400 0.082 0.000 2.306 260 K HA 0.245 4.576 4.320 0.019 0.000 0.200 260 K C 0.671 177.330 176.600 0.098 0.000 1.083 260 K CA 0.309 56.644 56.287 0.080 0.000 0.959 260 K CB 1.216 33.761 32.500 0.075 0.000 0.994 260 K HN -0.055 nan 8.250 nan 0.000 0.492 261 L N 1.260 122.570 121.223 0.146 0.000 2.354 261 L HA 0.326 4.678 4.340 0.019 0.000 0.269 261 L C -0.142 176.807 176.870 0.131 0.000 1.005 261 L CA -0.954 53.953 54.840 0.112 0.000 0.819 261 L CB 2.036 44.135 42.059 0.066 0.000 1.311 261 L HN 0.059 nan 8.230 nan 0.000 0.423 262 S N 0.748 116.473 115.700 0.041 0.000 2.687 262 S HA 0.324 4.806 4.470 0.019 0.000 0.283 262 S C 0.589 175.142 174.600 -0.078 0.000 1.170 262 S CA -0.739 57.496 58.200 0.059 0.000 1.008 262 S CB 1.665 64.888 63.200 0.037 0.000 1.026 262 S HN 0.589 nan 8.310 nan 0.000 0.541 263 L N 0.788 122.008 121.223 -0.004 0.000 2.079 263 L HA -0.072 4.279 4.340 0.019 0.000 0.210 263 L C 1.821 178.630 176.870 -0.102 0.000 1.081 263 L CA 1.990 56.774 54.840 -0.093 0.000 0.752 263 L CB -1.200 40.893 42.059 0.055 0.000 0.896 263 L HN 0.827 nan 8.230 nan 0.000 0.433 264 D N -0.263 120.116 120.400 -0.035 0.000 2.149 264 D HA -0.192 4.460 4.640 0.019 0.000 0.198 264 D C 1.613 177.891 176.300 -0.036 0.000 0.990 264 D CA 1.502 55.495 54.000 -0.011 0.000 0.839 264 D CB 0.032 40.841 40.800 0.014 0.000 0.948 264 D HN 0.492 nan 8.370 nan 0.000 0.460 265 D N 0.637 120.998 120.400 -0.064 0.000 2.097 265 D HA -0.119 4.533 4.640 0.019 0.000 0.195 265 D C 2.249 178.533 176.300 -0.026 0.000 0.989 265 D CA 0.311 54.259 54.000 -0.087 0.000 0.827 265 D CB -0.099 40.676 40.800 -0.042 0.000 0.966 265 D HN 0.202 nan 8.370 nan 0.000 0.456 266 I N 1.146 121.697 120.570 -0.033 0.000 2.208 266 I HA -0.216 3.966 4.170 0.019 0.000 0.245 266 I C 2.580 178.778 176.117 0.134 0.000 1.097 266 I CA 0.809 62.161 61.300 0.086 0.000 1.363 266 I CB -0.985 36.839 38.000 -0.293 0.000 1.051 266 I HN 0.060 nan 8.210 nan 0.000 0.413 267 L N -0.192 120.996 121.223 -0.058 0.000 2.083 267 L HA -0.224 4.128 4.340 0.019 0.000 0.209 267 L C 2.689 179.414 176.870 -0.242 0.000 1.083 267 L CA 1.103 55.813 54.840 -0.216 0.000 0.752 267 L CB -0.670 41.259 42.059 -0.216 0.000 0.899 267 L HN 0.275 nan 8.230 nan 0.000 0.433 268 Q N -0.650 119.144 119.800 -0.011 0.000 2.084 268 Q HA -0.194 4.157 4.340 0.019 0.000 0.202 268 Q C 2.166 178.230 176.000 0.107 0.000 0.978 268 Q CA 1.696 57.558 55.803 0.098 0.000 0.844 268 Q CB -0.449 28.270 28.738 -0.031 0.000 0.898 268 Q HN 0.481 nan 8.270 nan 0.000 0.426 269 Y N -0.279 120.107 120.300 0.143 0.000 2.181 269 Y HA -0.211 4.351 4.550 0.019 0.000 0.288 269 Y C 2.091 178.150 175.900 0.265 0.000 1.146 269 Y CA 0.919 59.131 58.100 0.187 0.000 1.164 269 Y CB -0.728 37.789 38.460 0.095 0.000 0.982 269 Y HN 0.112 nan 8.280 nan 0.000 0.515 270 F N -0.339 119.788 119.950 0.296 0.000 2.095 270 F HA -0.260 4.280 4.527 0.021 0.000 0.298 270 F C 1.804 177.642 175.800 0.062 0.000 1.104 270 F CA 1.386 59.502 58.000 0.193 0.000 1.232 270 F CB -0.814 38.167 39.000 -0.032 0.000 0.987 270 F HN -0.052 nan 8.300 nan 0.000 0.475 271 F N 0.741 120.747 119.950 0.093 0.000 2.365 271 F HA -0.041 4.497 4.527 0.019 0.000 0.300 271 F C 2.378 178.137 175.800 -0.068 0.000 1.090 271 F CA 0.938 58.898 58.000 -0.065 0.000 1.408 271 F CB -1.066 37.977 39.000 0.072 0.000 1.060 271 F HN -0.045 nan 8.300 nan 0.000 0.534 272 R N -0.161 120.417 120.500 0.130 0.000 2.148 272 R HA -0.033 4.318 4.340 0.019 0.000 0.223 272 R C 1.771 178.007 176.300 -0.106 0.000 1.088 272 R CA 1.541 57.669 56.100 0.047 0.000 0.985 272 R CB -0.213 30.153 30.300 0.109 0.000 0.880 272 R HN 0.368 nan 8.270 nan 0.000 0.451 273 V N -3.725 116.037 119.914 -0.255 0.000 3.604 273 V HA 0.245 4.377 4.120 0.019 0.000 0.277 273 V C 0.609 176.541 176.094 -0.270 0.000 1.399 273 V CA -0.381 61.704 62.300 -0.358 0.000 1.034 273 V CB 0.636 32.017 31.823 -0.737 0.000 0.824 273 V HN -0.070 nan 8.190 nan 0.000 0.439 274 V N 1.585 121.312 119.914 -0.313 0.000 2.713 274 V HA 0.587 4.719 4.120 0.019 0.000 0.307 274 V C -0.938 175.069 176.094 -0.145 0.000 1.052 274 V CA -0.289 61.830 62.300 -0.302 0.000 0.967 274 V CB 1.791 33.200 31.823 -0.689 0.000 1.019 274 V HN 0.521 nan 8.190 nan 0.000 0.459 275 D N 6.188 126.538 120.400 -0.084 0.000 2.443 275 D HA 0.408 5.060 4.640 0.019 0.000 0.221 275 D C -1.807 174.463 176.300 -0.050 0.000 1.097 275 D CA -2.124 51.863 54.000 -0.022 0.000 0.865 275 D CB 1.788 42.589 40.800 0.001 0.000 1.034 275 D HN 0.426 nan 8.370 nan 0.000 0.511 276 P HA 0.030 nan 4.420 nan 0.000 0.253 276 P C 0.292 177.479 177.300 -0.188 0.000 1.260 276 P CA 0.131 63.135 63.100 -0.160 0.000 0.800 276 P CB 0.105 31.636 31.700 -0.282 0.000 1.162 277 T N -5.078 109.398 114.554 -0.129 0.000 2.889 277 T HA 0.301 4.663 4.350 0.019 0.000 0.278 277 T C 1.191 175.883 174.700 -0.013 0.000 0.995 277 T CA -0.401 61.654 62.100 -0.075 0.000 0.966 277 T CB 0.856 69.720 68.868 -0.006 0.000 1.237 277 T HN -0.268 nan 8.240 nan 0.000 0.591 278 S N -0.786 114.916 115.700 0.003 0.000 2.507 278 S HA 0.082 4.563 4.470 0.019 0.000 0.235 278 S C 1.753 176.366 174.600 0.022 0.000 0.988 278 S CA 0.276 58.486 58.200 0.015 0.000 0.944 278 S CB -1.011 62.199 63.200 0.015 0.000 0.762 278 S HN 0.559 nan 8.310 nan 0.000 0.526 279 L N 1.401 122.639 121.223 0.026 0.000 2.465 279 L HA -0.014 4.337 4.340 0.019 0.000 0.224 279 L C 2.206 179.090 176.870 0.024 0.000 1.145 279 L CA 0.580 55.436 54.840 0.028 0.000 0.834 279 L CB -0.673 41.409 42.059 0.038 0.000 0.944 279 L HN 0.314 nan 8.230 nan 0.000 0.451 280 N N 1.483 120.197 118.700 0.024 0.000 2.258 280 N HA -0.168 4.584 4.740 0.019 0.000 0.187 280 N C -0.071 175.455 175.510 0.027 0.000 1.012 280 N CA 1.205 54.269 53.050 0.024 0.000 0.870 280 N CB 0.171 38.678 38.487 0.034 0.000 0.977 280 N HN 0.372 nan 8.380 nan 0.000 0.434 281 K N -2.183 118.236 120.400 0.033 0.000 2.703 281 K HA 0.250 4.582 4.320 0.019 0.000 0.285 281 K C -1.454 175.165 176.600 0.032 0.000 1.014 281 K CA -0.761 55.547 56.287 0.036 0.000 0.858 281 K CB 0.077 32.613 32.500 0.060 0.000 1.467 281 K HN -0.248 nan 8.250 nan 0.000 0.383 282 Q N 1.298 121.115 119.800 0.029 0.000 2.274 282 Q HA 0.404 4.755 4.340 0.019 0.000 0.280 282 Q C 0.851 176.865 176.000 0.023 0.000 1.047 282 Q CA 2.184 58.001 55.803 0.023 0.000 0.907 282 Q CB 0.313 29.064 28.738 0.021 0.000 1.171 282 Q HN 0.947 nan 8.270 nan 0.000 0.381 283 G N 3.957 112.767 108.800 0.018 0.000 2.593 283 G HA2 -0.283 3.689 3.960 0.019 0.000 0.237 283 G HA3 -0.283 3.689 3.960 0.019 0.000 0.237 283 G C -0.081 174.829 174.900 0.017 0.000 1.312 283 G CA -0.270 44.839 45.100 0.014 0.000 0.896 283 G HN 0.673 nan 8.290 nan 0.000 0.574 284 N N 1.632 120.339 118.700 0.013 0.000 2.458 284 N HA 0.270 5.022 4.740 0.019 0.000 0.270 284 N C 1.129 176.652 175.510 0.022 0.000 1.102 284 N CA 0.518 53.578 53.050 0.016 0.000 0.967 284 N CB 1.141 39.633 38.487 0.008 0.000 1.078 284 N HN 0.617 nan 8.380 nan 0.000 0.471 285 D N 0.986 121.406 120.400 0.033 0.000 2.349 285 D HA -0.043 4.608 4.640 0.019 0.000 0.215 285 D C -0.060 176.265 176.300 0.040 0.000 1.016 285 D CA 0.148 54.175 54.000 0.046 0.000 0.870 285 D CB -0.496 40.343 40.800 0.065 0.000 0.917 285 D HN 0.249 nan 8.370 nan 0.000 0.524 286 T N 0.753 115.325 114.554 0.030 0.000 2.800 286 T HA 0.330 4.692 4.350 0.019 0.000 0.283 286 T C 1.476 176.180 174.700 0.006 0.000 0.999 286 T CA 1.147 63.260 62.100 0.022 0.000 1.176 286 T CB 0.155 69.029 68.868 0.010 0.000 0.973 286 T HN 0.534 nan 8.240 nan 0.000 0.519 287 G N 3.341 112.144 108.800 0.004 0.000 2.166 287 G HA2 -0.283 3.688 3.960 0.019 0.000 0.260 287 G HA3 -0.283 3.688 3.960 0.019 0.000 0.260 287 G C 0.356 175.247 174.900 -0.016 0.000 0.986 287 G CA 0.459 45.547 45.100 -0.019 0.000 0.683 287 G HN 1.152 nan 8.290 nan 0.000 0.527 288 T N -3.318 111.237 114.554 0.000 0.000 2.934 288 T HA 0.597 4.959 4.350 0.019 0.000 0.283 288 T C 1.195 175.857 174.700 -0.063 0.000 1.005 288 T CA 0.487 62.576 62.100 -0.018 0.000 1.041 288 T CB 1.941 70.818 68.868 0.015 0.000 1.042 288 T HN 0.316 nan 8.240 nan 0.000 0.505 289 Q N 0.260 119.944 119.800 -0.193 0.000 2.135 289 Q HA -0.164 4.188 4.340 0.019 0.000 0.204 289 Q C 0.310 176.010 176.000 -0.500 0.000 0.981 289 Q CA 1.728 57.271 55.803 -0.432 0.000 0.856 289 Q CB -0.201 28.080 28.738 -0.763 0.000 0.902 289 Q HN 0.880 nan 8.270 nan 0.000 0.425 290 Y N 0.514 120.802 120.300 -0.021 0.000 2.607 290 Y HA 0.226 4.790 4.550 0.023 0.000 0.266 290 Y C 0.007 175.936 175.900 0.048 0.000 1.178 290 Y CA -0.613 57.486 58.100 -0.002 0.000 1.226 290 Y CB 0.116 38.559 38.460 -0.028 0.000 1.144 290 Y HN 0.108 nan 8.280 nan 0.000 0.528 291 R N 0.602 121.196 120.500 0.156 0.000 2.784 291 R HA 0.273 4.625 4.340 0.019 0.000 0.266 291 R C 0.206 176.618 176.300 0.187 0.000 1.044 291 R CA 0.109 56.301 56.100 0.153 0.000 1.151 291 R CB 0.240 30.619 30.300 0.130 0.000 1.037 291 R HN 0.167 nan 8.270 nan 0.000 0.478 292 S N 0.033 115.836 115.700 0.171 0.000 2.525 292 S HA 0.710 5.191 4.470 0.019 0.000 0.278 292 S C 0.054 174.768 174.600 0.190 0.000 1.234 292 S CA -0.156 58.171 58.200 0.212 0.000 1.058 292 S CB 1.674 64.978 63.200 0.175 0.000 0.983 292 S HN 0.968 nan 8.310 nan 0.000 0.495 293 G N 0.500 109.377 108.800 0.129 0.000 2.601 293 G HA2 0.537 4.508 3.960 0.019 0.000 0.291 293 G HA3 0.537 4.508 3.960 0.019 0.000 0.291 293 G C -1.900 172.666 174.900 -0.556 0.000 1.456 293 G CA -0.681 44.323 45.100 -0.159 0.000 0.804 293 G HN 0.971 nan 8.290 nan 0.000 0.499 294 V N 1.019 120.584 119.914 -0.581 0.000 2.482 294 V HA 0.484 4.616 4.120 0.019 0.000 0.295 294 V C -1.445 174.420 176.094 -0.381 0.000 1.026 294 V CA -0.884 61.087 62.300 -0.548 0.000 0.856 294 V CB 1.120 32.773 31.823 -0.285 0.000 1.001 294 V HN 0.611 nan 8.190 nan 0.000 0.424 295 Y N 4.901 125.204 120.300 0.005 0.000 2.331 295 Y HA 0.652 5.218 4.550 0.028 0.000 0.338 295 Y C 0.043 175.935 175.900 -0.015 0.000 0.992 295 Y CA -1.645 56.412 58.100 -0.071 0.000 1.121 295 Y CB 0.880 39.264 38.460 -0.127 0.000 1.184 295 Y HN 0.732 nan 8.280 nan 0.000 0.469 296 Y N -1.264 119.114 120.300 0.130 0.000 2.403 296 Y HA 0.648 5.212 4.550 0.024 0.000 0.323 296 Y C 0.748 176.671 175.900 0.037 0.000 1.226 296 Y CA -0.996 57.151 58.100 0.079 0.000 1.235 296 Y CB 1.069 39.560 38.460 0.053 0.000 1.248 296 Y HN 0.566 nan 8.280 nan 0.000 0.489 297 T N -2.988 111.710 114.554 0.240 0.000 3.091 297 T HA 0.230 4.591 4.350 0.019 0.000 0.277 297 T C -0.555 174.244 174.700 0.165 0.000 0.996 297 T CA -0.099 62.075 62.100 0.123 0.000 0.897 297 T CB -0.076 68.842 68.868 0.084 0.000 1.109 297 T HN 0.751 nan 8.240 nan 0.000 0.534 298 D N 1.241 121.787 120.400 0.243 0.000 2.934 298 D HA 0.286 4.938 4.640 0.019 0.000 0.230 298 D C -2.117 174.230 176.300 0.078 0.000 1.204 298 D CA -1.977 52.103 54.000 0.134 0.000 0.873 298 D CB 3.119 43.962 40.800 0.073 0.000 1.645 298 D HN -0.191 nan 8.370 nan 0.000 0.502 299 P HA -0.115 nan 4.420 nan 0.000 0.219 299 P C 1.055 178.269 177.300 -0.143 0.000 1.146 299 P CA 0.809 63.863 63.100 -0.077 0.000 0.808 299 P CB 0.315 32.006 31.700 -0.015 0.000 0.779 300 A N 0.775 123.549 122.820 -0.077 0.000 1.929 300 A HA -0.159 4.173 4.320 0.019 0.000 0.216 300 A C 2.183 179.712 177.584 -0.091 0.000 1.176 300 A CA 1.240 53.237 52.037 -0.067 0.000 0.628 300 A CB -1.054 17.931 19.000 -0.024 0.000 0.816 300 A HN 0.201 nan 8.150 nan 0.000 0.444 301 E N -0.149 119.995 120.200 -0.094 0.000 2.153 301 E HA -0.217 4.145 4.350 0.019 0.000 0.194 301 E C 1.956 178.445 176.600 -0.185 0.000 0.988 301 E CA 1.249 57.603 56.400 -0.075 0.000 0.811 301 E CB -0.172 29.543 29.700 0.026 0.000 0.746 301 E HN 0.694 nan 8.360 nan 0.000 0.466 302 K N 1.130 121.255 120.400 -0.459 0.000 2.063 302 K HA -0.185 4.146 4.320 0.019 0.000 0.208 302 K C 2.109 178.582 176.600 -0.212 0.000 1.048 302 K CA 1.360 57.313 56.287 -0.556 0.000 0.928 302 K CB -0.101 31.884 32.500 -0.858 0.000 0.713 302 K HN 0.104 nan 8.250 nan 0.000 0.442 303 A N 0.342 123.071 122.820 -0.152 0.000 1.929 303 A HA -0.051 4.281 4.320 0.019 0.000 0.216 303 A C 2.186 179.752 177.584 -0.031 0.000 1.176 303 A CA 1.303 53.297 52.037 -0.070 0.000 0.628 303 A CB -0.394 18.573 19.000 -0.056 0.000 0.816 303 A HN 0.167 nan 8.150 nan 0.000 0.444 304 V N 0.359 120.255 119.914 -0.029 0.000 2.358 304 V HA -0.261 3.871 4.120 0.019 0.000 0.246 304 V C 2.408 178.522 176.094 0.034 0.000 1.047 304 V CA 2.039 64.343 62.300 0.006 0.000 1.035 304 V CB -0.710 31.119 31.823 0.009 0.000 0.658 304 V HN 0.572 nan 8.190 nan 0.000 0.452 305 I N 0.532 121.116 120.570 0.024 0.000 2.202 305 I HA -0.211 3.970 4.170 0.019 0.000 0.242 305 I C 2.708 178.882 176.117 0.095 0.000 1.091 305 I CA 1.456 62.799 61.300 0.071 0.000 1.368 305 I CB -0.685 37.356 38.000 0.068 0.000 1.058 305 I HN 0.270 nan 8.210 nan 0.000 0.410 306 A N 0.944 123.795 122.820 0.050 0.000 1.883 306 A HA -0.208 4.123 4.320 0.019 0.000 0.217 306 A C 2.555 180.170 177.584 0.053 0.000 1.186 306 A CA 2.131 54.197 52.037 0.050 0.000 0.624 306 A CB -0.967 18.044 19.000 0.019 0.000 0.822 306 A HN 0.438 nan 8.150 nan 0.000 0.444 307 A N -0.349 122.498 122.820 0.044 0.000 1.933 307 A HA 0.182 4.514 4.320 0.019 0.000 0.218 307 A C 2.497 180.121 177.584 0.066 0.000 1.175 307 A CA 2.064 54.127 52.037 0.043 0.000 0.628 307 A CB -0.980 18.039 19.000 0.033 0.000 0.814 307 A HN 1.080 nan 8.150 nan 0.000 0.444 308 A N -0.256 122.632 122.820 0.114 0.000 1.902 308 A HA -0.036 4.296 4.320 0.019 0.000 0.217 308 A C 2.151 179.829 177.584 0.156 0.000 1.181 308 A CA 1.471 53.628 52.037 0.199 0.000 0.623 308 A CB -0.577 18.614 19.000 0.318 0.000 0.818 308 A HN 0.469 nan 8.150 nan 0.000 0.443 309 L N -0.668 120.644 121.223 0.150 0.000 2.141 309 L HA -0.178 4.174 4.340 0.019 0.000 0.209 309 L C 2.622 179.463 176.870 -0.049 0.000 1.094 309 L CA 1.780 56.639 54.840 0.032 0.000 0.763 309 L CB -0.365 41.750 42.059 0.094 0.000 0.908 309 L HN 0.498 nan 8.230 nan 0.000 0.437 310 K N 0.457 120.855 120.400 -0.003 0.000 2.057 310 K HA -0.176 4.156 4.320 0.019 0.000 0.207 310 K C 2.282 178.866 176.600 -0.026 0.000 1.049 310 K CA 1.252 57.532 56.287 -0.011 0.000 0.931 310 K CB 0.043 32.547 32.500 0.007 0.000 0.714 310 K HN 0.222 nan 8.250 nan 0.000 0.440 311 R N 0.283 120.770 120.500 -0.020 0.000 2.075 311 R HA -0.135 4.216 4.340 0.019 0.000 0.232 311 R C 2.283 178.545 176.300 -0.064 0.000 1.126 311 R CA 1.488 57.574 56.100 -0.022 0.000 0.963 311 R CB -0.223 30.081 30.300 0.007 0.000 0.858 311 R HN 0.239 nan 8.270 nan 0.000 0.435 312 E N 1.162 121.260 120.200 -0.169 0.000 2.106 312 E HA -0.222 4.140 4.350 0.019 0.000 0.192 312 E C 1.924 178.473 176.600 -0.085 0.000 0.984 312 E CA 1.230 57.467 56.400 -0.271 0.000 0.806 312 E CB -0.027 29.168 29.700 -0.841 0.000 0.750 312 E HN 0.096 nan 8.360 nan 0.000 0.458 313 Q N 0.087 119.827 119.800 -0.101 0.000 2.234 313 Q HA -0.167 4.185 4.340 0.019 0.000 0.206 313 Q C 1.827 177.852 176.000 0.043 0.000 0.980 313 Q CA 1.500 57.286 55.803 -0.028 0.000 0.869 313 Q CB -0.142 28.570 28.738 -0.044 0.000 0.912 313 Q HN 0.295 nan 8.270 nan 0.000 0.436 314 Q N 0.355 120.164 119.800 0.016 0.000 2.226 314 Q HA -0.162 4.189 4.340 0.019 0.000 0.204 314 Q C 1.173 177.184 176.000 0.018 0.000 0.975 314 Q CA 1.737 57.548 55.803 0.013 0.000 0.866 314 Q CB -0.104 28.633 28.738 -0.002 0.000 0.915 314 Q HN 0.692 nan 8.270 nan 0.000 0.440 315 K N -1.921 118.503 120.400 0.040 0.000 2.372 315 K HA 0.137 4.468 4.320 0.019 0.000 0.200 315 K C -0.433 176.101 176.600 -0.110 0.000 1.022 315 K CA -0.096 56.171 56.287 -0.034 0.000 1.125 315 K CB 0.371 32.829 32.500 -0.071 0.000 0.855 315 K HN -0.085 nan 8.250 nan 0.000 0.524 316 Y N 1.699 121.960 120.300 -0.065 0.000 2.376 316 Y HA 0.217 4.779 4.550 0.020 0.000 0.340 316 Y C 0.971 176.847 175.900 -0.040 0.000 0.965 316 Y CA -0.787 57.280 58.100 -0.055 0.000 1.078 316 Y CB 2.204 40.624 38.460 -0.067 0.000 1.193 316 Y HN -0.045 nan 8.280 nan 0.000 0.452 317 Q N 2.016 121.868 119.800 0.088 0.000 2.187 317 Q HA 0.066 4.417 4.340 0.019 0.000 0.199 317 Q C -0.179 175.865 176.000 0.073 0.000 0.957 317 Q CA 0.737 56.571 55.803 0.053 0.000 0.857 317 Q CB 0.383 29.130 28.738 0.015 0.000 0.929 317 Q HN 0.546 nan 8.270 nan 0.000 0.453 318 L N 1.761 123.053 121.223 0.115 0.000 2.399 318 L HA 0.302 4.654 4.340 0.019 0.000 0.266 318 L C -2.200 174.704 176.870 0.057 0.000 1.114 318 L CA -2.329 52.559 54.840 0.081 0.000 0.804 318 L CB 0.424 42.534 42.059 0.085 0.000 1.146 318 L HN -0.141 nan 8.230 nan 0.000 0.451 319 P HA 0.120 nan 4.420 nan 0.000 0.271 319 P C -0.750 176.517 177.300 -0.054 0.000 1.216 319 P CA -0.129 62.965 63.100 -0.010 0.000 0.776 319 P CB 0.462 32.161 31.700 -0.002 0.000 0.881 320 L N 2.747 123.913 121.223 -0.096 0.000 2.371 320 L HA 0.207 4.559 4.340 0.019 0.000 0.272 320 L C 1.237 178.069 176.870 -0.064 0.000 1.124 320 L CA -0.377 54.371 54.840 -0.153 0.000 0.816 320 L CB 0.947 42.884 42.059 -0.204 0.000 1.129 320 L HN 0.256 nan 8.230 nan 0.000 0.448 321 V N 0.347 120.234 119.914 -0.045 0.000 3.159 321 V HA 0.199 4.331 4.120 0.019 0.000 0.333 321 V C 0.290 176.411 176.094 0.045 0.000 1.424 321 V CA -0.453 61.851 62.300 0.007 0.000 1.125 321 V CB 0.572 32.402 31.823 0.013 0.000 1.075 321 V HN 0.401 nan 8.190 nan 0.000 0.482 322 V N 2.490 122.437 119.914 0.055 0.000 2.529 322 V HA 0.167 4.298 4.120 0.019 0.000 0.292 322 V C 0.753 176.922 176.094 0.124 0.000 1.028 322 V CA 0.112 62.485 62.300 0.122 0.000 1.074 322 V CB 0.247 32.187 31.823 0.195 0.000 0.958 322 V HN 0.654 nan 8.190 nan 0.000 0.481 323 E N 3.640 123.924 120.200 0.139 0.000 2.354 323 E HA 0.207 4.569 4.350 0.019 0.000 0.269 323 E C -0.150 176.545 176.600 0.158 0.000 1.036 323 E CA -0.374 56.123 56.400 0.163 0.000 0.876 323 E CB 0.634 30.483 29.700 0.249 0.000 1.009 323 E HN 0.591 nan 8.360 nan 0.000 0.416 324 N N 2.956 121.767 118.700 0.185 0.000 2.682 324 N HA 0.108 4.859 4.740 0.019 0.000 0.252 324 N C -1.597 174.095 175.510 0.304 0.000 1.081 324 N CA -0.168 53.018 53.050 0.227 0.000 0.844 324 N CB 0.553 39.153 38.487 0.189 0.000 1.167 324 N HN 0.425 nan 8.380 nan 0.000 0.523 325 E N 1.734 122.113 120.200 0.299 0.000 2.392 325 E HA 0.514 4.875 4.350 0.019 0.000 0.269 325 E C -2.641 173.698 176.600 -0.436 0.000 0.924 325 E CA -2.124 54.333 56.400 0.096 0.000 0.784 325 E CB 2.434 32.175 29.700 0.069 0.000 1.292 325 E HN 0.357 nan 8.360 nan 0.000 0.447 326 P HA 0.032 nan 4.420 nan 0.000 0.274 326 P C -0.547 176.421 177.300 -0.554 0.000 1.237 326 P CA -0.524 61.892 63.100 -1.139 0.000 0.793 326 P CB 0.712 32.047 31.700 -0.607 0.000 0.977 327 L N 2.421 123.365 121.223 -0.464 0.000 2.433 327 L HA 0.070 4.422 4.340 0.019 0.000 0.284 327 L C 1.398 178.057 176.870 -0.352 0.000 1.120 327 L CA 0.543 55.137 54.840 -0.411 0.000 0.879 327 L CB -0.519 41.212 42.059 -0.546 0.000 1.232 327 L HN 0.274 nan 8.230 nan 0.000 0.454 328 K N 3.062 123.258 120.400 -0.340 0.000 2.031 328 K HA 0.023 4.354 4.320 0.019 0.000 0.205 328 K C -0.046 176.435 176.600 -0.197 0.000 1.049 328 K CA 1.422 57.566 56.287 -0.238 0.000 0.939 328 K CB -0.056 32.308 32.500 -0.226 0.000 0.717 328 K HN 0.857 nan 8.250 nan 0.000 0.438 329 N N -1.098 117.475 118.700 -0.212 0.000 2.598 329 N HA 0.327 5.078 4.740 0.019 0.000 0.263 329 N C -1.760 173.614 175.510 -0.228 0.000 1.254 329 N CA -0.887 52.027 53.050 -0.227 0.000 0.863 329 N CB 1.078 39.508 38.487 -0.093 0.000 1.586 329 N HN -0.038 nan 8.380 nan 0.000 0.491 330 F N 1.103 120.695 119.950 -0.596 0.000 2.574 330 F HA 0.611 5.147 4.527 0.015 0.000 0.313 330 F C -2.038 173.398 175.800 -0.607 0.000 1.130 330 F CA -0.548 57.215 58.000 -0.395 0.000 0.936 330 F CB 1.363 40.235 39.000 -0.213 0.000 1.219 330 F HN 0.540 nan 8.300 nan 0.000 0.445 331 Y N 3.433 123.361 120.300 -0.620 0.000 2.338 331 Y HA 0.332 4.879 4.550 -0.005 0.000 0.333 331 Y C -0.360 175.152 175.900 -0.646 0.000 0.968 331 Y CA -1.285 56.589 58.100 -0.378 0.000 1.123 331 Y CB 1.170 39.555 38.460 -0.126 0.000 1.165 331 Y HN 0.480 nan 8.280 nan 0.000 0.452 332 D N 2.058 122.334 120.400 -0.206 0.000 2.488 332 D HA 0.306 4.957 4.640 0.019 0.000 0.238 332 D C 0.187 176.384 176.300 -0.172 0.000 1.138 332 D CA 0.443 54.352 54.000 -0.152 0.000 0.873 332 D CB 0.840 41.675 40.800 0.058 0.000 1.183 332 D HN 0.688 nan 8.370 nan 0.000 0.458 333 A N 2.554 125.173 122.820 -0.334 0.000 2.327 333 A HA 0.250 4.582 4.320 0.019 0.000 0.255 333 A C 0.324 177.971 177.584 0.106 0.000 1.099 333 A CA -0.480 51.410 52.037 -0.245 0.000 0.801 333 A CB 0.180 18.878 19.000 -0.503 0.000 1.062 333 A HN 0.542 nan 8.150 nan 0.000 0.496 334 E N 0.380 120.791 120.200 0.351 0.000 2.437 334 E HA 0.050 4.412 4.350 0.019 0.000 0.263 334 E C 0.821 177.571 176.600 0.250 0.000 1.030 334 E CA -0.008 56.583 56.400 0.318 0.000 0.934 334 E CB 0.379 30.321 29.700 0.404 0.000 0.943 334 E HN 0.548 nan 8.360 nan 0.000 0.444 335 E N 1.344 121.649 120.200 0.174 0.000 2.130 335 E HA -0.253 4.109 4.350 0.019 0.000 0.196 335 E C 1.801 178.482 176.600 0.135 0.000 0.998 335 E CA 1.183 57.657 56.400 0.123 0.000 0.806 335 E CB -0.384 29.372 29.700 0.094 0.000 0.738 335 E HN 0.718 nan 8.360 nan 0.000 0.459 336 Y N 0.859 121.174 120.300 0.026 0.000 2.315 336 Y HA -0.235 4.326 4.550 0.018 0.000 0.288 336 Y C 2.030 177.938 175.900 0.013 0.000 1.154 336 Y CA 1.748 59.834 58.100 -0.023 0.000 1.229 336 Y CB -0.245 38.163 38.460 -0.086 0.000 0.980 336 Y HN 0.134 nan 8.280 nan 0.000 0.540 337 H N 0.036 119.079 119.070 -0.045 0.000 2.512 337 H HA 0.076 4.644 4.556 0.019 0.000 0.279 337 H C 0.382 175.665 175.328 -0.074 0.000 0.999 337 H CA 0.658 56.653 56.048 -0.089 0.000 1.283 337 H CB 0.087 29.910 29.762 0.101 0.000 1.421 337 H HN 0.374 nan 8.280 nan 0.000 0.554 338 Q N 1.456 121.276 119.800 0.033 0.000 2.337 338 Q HA -0.014 4.338 4.340 0.019 0.000 0.270 338 Q C 0.231 176.222 176.000 -0.016 0.000 1.002 338 Q CA 0.181 55.979 55.803 -0.009 0.000 0.888 338 Q CB 0.474 29.208 28.738 -0.007 0.000 1.222 338 Q HN 0.310 nan 8.270 nan 0.000 0.400 339 D N 1.150 121.549 120.400 -0.002 0.000 2.751 339 D HA -0.260 4.392 4.640 0.019 0.000 0.233 339 D C 0.616 176.869 176.300 -0.077 0.000 1.149 339 D CA 0.665 54.653 54.000 -0.021 0.000 0.682 339 D CB -1.170 39.604 40.800 -0.042 0.000 1.068 339 D HN 0.711 nan 8.370 nan 0.000 0.429 340 Y N 0.597 120.762 120.300 -0.226 0.000 2.081 340 Y HA -0.218 4.344 4.550 0.020 0.000 0.280 340 Y C 2.313 177.995 175.900 -0.365 0.000 1.163 340 Y CA 1.953 59.777 58.100 -0.459 0.000 1.135 340 Y CB -0.279 37.626 38.460 -0.926 0.000 0.970 340 Y HN 0.256 nan 8.280 nan 0.000 0.498 341 L N -0.445 120.703 121.223 -0.125 0.000 2.275 341 L HA -0.183 4.169 4.340 0.019 0.000 0.215 341 L C 2.141 178.924 176.870 -0.146 0.000 1.119 341 L CA 0.881 55.650 54.840 -0.118 0.000 0.790 341 L CB -0.422 41.669 42.059 0.053 0.000 0.919 341 L HN 0.325 nan 8.230 nan 0.000 0.443 342 I N -0.458 120.033 120.570 -0.131 0.000 2.761 342 I HA -0.195 3.986 4.170 0.019 0.000 0.261 342 I C 2.149 178.172 176.117 -0.158 0.000 1.198 342 I CA 1.114 62.348 61.300 -0.111 0.000 1.482 342 I CB -0.021 37.934 38.000 -0.076 0.000 1.100 342 I HN 0.215 nan 8.210 nan 0.000 0.445 343 K N 0.560 120.809 120.400 -0.252 0.000 2.308 343 K HA 0.120 4.451 4.320 0.019 0.000 0.197 343 K C -0.125 176.267 176.600 -0.347 0.000 1.049 343 K CA 0.461 56.581 56.287 -0.278 0.000 0.991 343 K CB 0.267 32.579 32.500 -0.313 0.000 0.836 343 K HN 0.250 nan 8.250 nan 0.000 0.500 344 N N 0.890 119.291 118.700 -0.499 0.000 2.762 344 N HA 0.143 4.895 4.740 0.019 0.000 0.252 344 N C -2.552 172.772 175.510 -0.309 0.000 1.269 344 N CA -1.182 51.583 53.050 -0.475 0.000 0.799 344 N CB 1.692 39.678 38.487 -0.836 0.000 1.173 344 N HN -0.202 nan 8.380 nan 0.000 0.516 345 P HA -0.202 nan 4.420 nan 0.000 0.218 345 P C -0.057 177.222 177.300 -0.035 0.000 1.146 345 P CA 1.280 64.329 63.100 -0.085 0.000 0.820 345 P CB 0.022 31.683 31.700 -0.065 0.000 0.778 346 N N -1.880 116.803 118.700 -0.030 0.000 2.279 346 N HA 0.145 4.897 4.740 0.019 0.000 0.226 346 N C 0.733 176.301 175.510 0.097 0.000 1.126 346 N CA -0.448 52.620 53.050 0.030 0.000 0.846 346 N CB 0.136 38.641 38.487 0.029 0.000 1.050 346 N HN -0.085 nan 8.380 nan 0.000 0.502 347 G N 0.748 109.616 108.800 0.113 0.000 2.491 347 G HA2 -0.046 3.925 3.960 0.019 0.000 0.238 347 G HA3 -0.046 3.925 3.960 0.019 0.000 0.238 347 G C -0.624 174.508 174.900 0.387 0.000 1.277 347 G CA -0.321 44.961 45.100 0.303 0.000 0.851 347 G HN 0.396 nan 8.290 nan 0.000 0.573 348 Y N 2.175 122.704 120.300 0.382 0.000 2.511 348 Y HA 0.286 4.847 4.550 0.019 0.000 0.347 348 Y C 1.278 177.357 175.900 0.299 0.000 1.257 348 Y CA 0.263 58.535 58.100 0.286 0.000 1.469 348 Y CB 0.122 38.730 38.460 0.247 0.000 1.353 348 Y HN 1.521 nan 8.280 nan 0.000 0.617 354 R N 1.952 122.503 120.500 0.085 0.000 2.334 354 R HA 0.316 4.667 4.340 0.019 0.000 0.216 354 R C 1.078 177.437 176.300 0.098 0.000 0.905 354 R CA 0.127 56.267 56.100 0.067 0.000 1.064 354 R CB -0.418 29.905 30.300 0.037 0.000 1.046 354 R HN 0.288 nan 8.270 nan 0.000 0.508 355 K N 1.360 121.854 120.400 0.156 0.000 2.362 355 K HA 0.068 4.400 4.320 0.019 0.000 0.200 355 K C 1.685 178.454 176.600 0.281 0.000 1.046 355 K CA 1.109 57.514 56.287 0.196 0.000 0.952 355 K CB -0.132 32.468 32.500 0.166 0.000 0.753 355 K HN 0.176 nan 8.250 nan 0.000 0.466 356 A N 1.448 124.401 122.820 0.222 0.000 2.119 356 A HA -0.101 4.231 4.320 0.019 0.000 0.216 356 A C 1.472 179.034 177.584 -0.037 0.000 1.152 356 A CA 1.098 53.068 52.037 -0.112 0.000 0.708 356 A CB -0.025 18.662 19.000 -0.521 0.000 0.805 356 A HN 0.159 nan 8.150 nan 0.000 0.460 357 D N -0.124 120.296 120.400 0.033 0.000 2.213 357 D HA -0.024 4.627 4.640 0.019 0.000 0.205 357 D C 0.812 177.158 176.300 0.076 0.000 0.961 357 D CA 0.519 54.538 54.000 0.032 0.000 0.853 357 D CB -0.200 40.612 40.800 0.020 0.000 0.967 357 D HN 0.608 nan 8.370 nan 0.000 0.496 358 E N 2.902 123.165 120.200 0.105 0.000 2.480 358 E HA 0.028 4.389 4.350 0.019 0.000 0.258 358 E C -2.233 174.431 176.600 0.107 0.000 0.984 358 E CA -1.365 55.089 56.400 0.091 0.000 0.930 358 E CB 0.665 30.416 29.700 0.084 0.000 0.936 358 E HN -0.015 nan 8.360 nan 0.000 0.466 359 P HA 0.049 nan 4.420 nan 0.000 0.272 359 P C -0.569 176.722 177.300 -0.016 0.000 1.230 359 P CA -0.120 63.006 63.100 0.043 0.000 0.788 359 P CB 0.698 32.416 31.700 0.029 0.000 0.949 360 L N 1.937 123.125 121.223 -0.058 0.000 2.421 360 L HA 0.384 4.736 4.340 0.019 0.000 0.263 360 L C -1.175 175.659 176.870 -0.059 0.000 1.122 360 L CA -1.880 52.887 54.840 -0.121 0.000 0.804 360 L CB -0.799 41.141 42.059 -0.198 0.000 1.150 360 L HN 0.369 nan 8.230 nan 0.000 0.457 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 361 P CB 0.000 31.687 31.700 -0.022 0.000 0.726