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 3jwh_1_B DATA FIRST_RESID 263 DATA SEQUENCE SLNQQRMNGV VAALKQSNAR RVIDLGCGQG NLLKILLKDS FFEQITGVDV DATA SEQUENCE SYRSLEIAQE RLDRLRLPRN QWERLQLIQG ALTYQDKRFH GYDAATVIEV DATA SEQUENCE IEHLDLSRLG AFERVLFEFA QPKIVIVTTP NIEYNVKFXX XXXXXXXXXX DATA SEQUENCE XRFEWTRSQF QNWANKITER FAYNVQFQPI GEADPEVGSP TQMAVFIHRG DATA SEQUENCE H 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 263 S HA 0.000 nan 4.470 nan 0.000 0.327 263 S C 0.000 174.591 174.600 -0.015 0.000 1.055 263 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 263 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 264 L N 4.960 126.172 121.223 -0.018 0.000 1.937 264 L HA 0.034 4.374 4.340 -0.000 0.000 0.213 264 L C 2.205 179.052 176.870 -0.039 0.000 1.077 264 L CA 3.262 58.081 54.840 -0.036 0.000 0.758 264 L CB -1.434 40.604 42.059 -0.035 0.000 0.888 264 L HN 0.999 nan 8.230 nan 0.000 0.433 265 N N -1.076 117.604 118.700 -0.034 0.000 2.184 265 N HA -0.313 4.427 4.740 -0.000 0.000 0.190 265 N C 1.732 177.223 175.510 -0.032 0.000 1.011 265 N CA 1.717 54.745 53.050 -0.037 0.000 0.867 265 N CB -0.689 37.778 38.487 -0.033 0.000 0.993 265 N HN 0.583 nan 8.380 nan 0.000 0.433 266 Q N 0.328 120.113 119.800 -0.024 0.000 2.084 266 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 266 Q C 2.026 178.013 176.000 -0.020 0.000 0.978 266 Q CA 1.714 57.505 55.803 -0.019 0.000 0.844 266 Q CB -0.232 28.498 28.738 -0.013 0.000 0.898 266 Q HN 0.637 nan 8.270 nan 0.000 0.426 267 Q N -0.567 119.218 119.800 -0.024 0.000 2.119 267 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 267 Q C 2.167 178.152 176.000 -0.026 0.000 0.972 267 Q CA 1.214 57.002 55.803 -0.025 0.000 0.847 267 Q CB -0.190 28.529 28.738 -0.032 0.000 0.903 267 Q HN 0.316 nan 8.270 nan 0.000 0.433 268 R N 0.223 120.702 120.500 -0.035 0.000 2.073 268 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 268 R C 2.200 178.485 176.300 -0.025 0.000 1.134 268 R CA 1.316 57.395 56.100 -0.035 0.000 0.952 268 R CB 0.024 30.296 30.300 -0.048 0.000 0.850 268 R HN 0.204 nan 8.270 nan 0.000 0.433 269 M N 0.996 120.580 119.600 -0.027 0.000 2.080 269 M HA -0.175 4.304 4.480 -0.000 0.000 0.260 269 M C 1.767 178.060 176.300 -0.012 0.000 1.068 269 M CA 1.583 56.868 55.300 -0.024 0.000 1.109 269 M CB -1.323 31.262 32.600 -0.026 0.000 1.342 269 M HN 0.198 nan 8.290 nan 0.000 0.405 270 N N 0.375 119.070 118.700 -0.008 0.000 2.084 270 N HA -0.100 4.640 4.740 -0.000 0.000 0.190 270 N C 1.858 177.371 175.510 0.005 0.000 1.030 270 N CA 1.760 54.810 53.050 0.001 0.000 0.849 270 N CB -0.816 37.669 38.487 -0.003 0.000 1.012 270 N HN 0.462 nan 8.380 nan 0.000 0.423 271 G N 1.332 110.133 108.800 0.001 0.000 2.440 271 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 271 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 271 G C 1.766 176.678 174.900 0.020 0.000 1.154 271 G CA 0.841 45.946 45.100 0.008 0.000 0.767 271 G HN 0.196 nan 8.290 nan 0.000 0.552 272 V N 0.559 120.483 119.914 0.016 0.000 2.295 272 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 272 V C 3.039 179.160 176.094 0.045 0.000 1.049 272 V CA 1.533 63.849 62.300 0.025 0.000 1.024 272 V CB -0.482 31.343 31.823 0.003 0.000 0.648 272 V HN 0.256 nan 8.190 nan 0.000 0.447 273 V N 0.466 120.406 119.914 0.043 0.000 2.287 273 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 273 V C 2.746 178.895 176.094 0.092 0.000 1.053 273 V CA 2.115 64.474 62.300 0.099 0.000 1.027 273 V CB -1.272 30.607 31.823 0.092 0.000 0.646 273 V HN 0.561 nan 8.190 nan 0.000 0.447 274 A N 0.081 122.923 122.820 0.037 0.000 1.908 274 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 274 A C 2.436 180.036 177.584 0.027 0.000 1.181 274 A CA 2.287 54.328 52.037 0.008 0.000 0.627 274 A CB -0.867 18.133 19.000 -0.000 0.000 0.818 274 A HN 0.601 nan 8.150 nan 0.000 0.445 275 A N -0.477 122.372 122.820 0.049 0.000 1.933 275 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 275 A C 2.165 179.810 177.584 0.100 0.000 1.175 275 A CA 1.492 53.567 52.037 0.062 0.000 0.628 275 A CB -0.549 18.488 19.000 0.061 0.000 0.814 275 A HN 0.482 nan 8.150 nan 0.000 0.444 276 L N -0.824 120.485 121.223 0.144 0.000 2.093 276 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 276 L C 2.545 179.571 176.870 0.260 0.000 1.085 276 L CA 1.053 56.038 54.840 0.242 0.000 0.755 276 L CB -0.373 41.898 42.059 0.354 0.000 0.904 276 L HN 0.259 nan 8.230 nan 0.000 0.435 277 K N -0.184 120.289 120.400 0.121 0.000 1.973 277 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 277 K C 2.028 178.646 176.600 0.031 0.000 1.047 277 K CA 1.123 57.361 56.287 -0.082 0.000 0.937 277 K CB -0.594 31.746 32.500 -0.266 0.000 0.721 277 K HN 0.233 nan 8.250 nan 0.000 0.440 278 Q N 0.823 120.636 119.800 0.022 0.000 2.142 278 Q HA -0.139 4.201 4.340 -0.000 0.000 0.213 278 Q C 1.837 177.880 176.000 0.072 0.000 1.004 278 Q CA 1.744 57.568 55.803 0.036 0.000 0.883 278 Q CB -0.359 28.398 28.738 0.032 0.000 0.939 278 Q HN 0.190 nan 8.270 nan 0.000 0.413 279 S N 0.758 116.521 115.700 0.105 0.000 2.671 279 S HA -0.002 4.467 4.470 -0.000 0.000 0.220 279 S C 0.400 175.084 174.600 0.141 0.000 0.951 279 S CA 0.237 58.505 58.200 0.114 0.000 0.932 279 S CB -0.239 63.034 63.200 0.122 0.000 0.777 279 S HN 0.503 nan 8.310 nan 0.000 0.508 280 N N 1.426 120.242 118.700 0.193 0.000 2.727 280 N HA -0.219 4.520 4.740 -0.000 0.000 0.249 280 N C -0.291 175.327 175.510 0.180 0.000 1.048 280 N CA 0.673 53.870 53.050 0.244 0.000 0.714 280 N CB -1.163 37.404 38.487 0.135 0.000 0.959 280 N HN 0.444 nan 8.380 nan 0.000 0.544 281 A N 0.647 123.623 122.820 0.261 0.000 2.415 281 A HA 0.421 4.741 4.320 -0.000 0.000 0.309 281 A C 1.144 178.891 177.584 0.271 0.000 1.356 281 A CA -0.340 51.837 52.037 0.234 0.000 0.998 281 A CB 0.324 19.481 19.000 0.262 0.000 1.145 281 A HN 0.523 nan 8.150 nan 0.000 0.545 282 R N 1.119 121.656 120.500 0.063 0.000 2.308 282 R HA 0.116 4.456 4.340 -0.000 0.000 0.202 282 R C -0.056 176.341 176.300 0.162 0.000 0.898 282 R CA 0.222 56.303 56.100 -0.031 0.000 1.046 282 R CB 0.389 30.473 30.300 -0.360 0.000 1.026 282 R HN 0.464 nan 8.270 nan 0.000 0.512 283 R N 1.485 122.088 120.500 0.170 0.000 2.272 283 R HA 0.317 4.657 4.340 -0.000 0.000 0.323 283 R C -1.128 175.386 176.300 0.356 0.000 1.002 283 R CA -0.385 55.853 56.100 0.229 0.000 0.900 283 R CB 1.614 31.975 30.300 0.102 0.000 1.151 283 R HN -0.127 nan 8.270 nan 0.000 0.507 284 V N 4.623 124.713 119.914 0.292 0.000 2.495 284 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 284 V C 0.311 176.326 176.094 -0.132 0.000 1.031 284 V CA -0.949 61.417 62.300 0.110 0.000 0.871 284 V CB 2.471 34.289 31.823 -0.008 0.000 0.988 284 V HN 0.609 nan 8.190 nan 0.000 0.432 285 I N 3.004 123.355 120.570 -0.365 0.000 2.378 285 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 285 I C -0.896 175.037 176.117 -0.306 0.000 0.992 285 I CA -0.283 60.662 61.300 -0.591 0.000 1.154 285 I CB 1.497 38.893 38.000 -1.007 0.000 1.315 285 I HN 0.662 nan 8.210 nan 0.000 0.448 286 D N 8.199 128.457 120.400 -0.236 0.000 2.443 286 D HA 0.313 4.953 4.640 -0.000 0.000 0.221 286 D C -0.715 175.487 176.300 -0.164 0.000 1.097 286 D CA -0.186 53.713 54.000 -0.169 0.000 0.865 286 D CB 0.762 41.480 40.800 -0.137 0.000 1.034 286 D HN 0.413 nan 8.370 nan 0.000 0.511 287 L N 3.361 124.485 121.223 -0.165 0.000 2.278 287 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 287 L C 1.371 178.143 176.870 -0.163 0.000 1.072 287 L CA -0.584 54.154 54.840 -0.169 0.000 0.819 287 L CB 0.997 42.981 42.059 -0.125 0.000 1.176 287 L HN 0.694 nan 8.230 nan 0.000 0.435 288 G N 2.060 110.759 108.800 -0.169 0.000 2.303 288 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 288 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 288 G C 0.808 175.617 174.900 -0.151 0.000 1.106 288 G CA 0.024 45.015 45.100 -0.183 0.000 0.900 288 G HN 0.966 nan 8.290 nan 0.000 0.495 289 C N -1.204 118.023 119.300 -0.122 0.000 2.409 289 C HA 0.416 4.876 4.460 -0.000 0.000 0.284 289 C C 2.732 177.665 174.990 -0.095 0.000 1.354 289 C CA 0.793 59.749 59.018 -0.102 0.000 1.787 289 C CB -1.328 26.363 27.740 -0.083 0.000 1.900 289 C HN 2.527 nan 8.230 nan 0.000 0.520 290 G N 0.614 109.355 108.800 -0.099 0.000 2.574 290 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.286 290 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.286 290 G C 0.538 175.403 174.900 -0.058 0.000 1.212 290 G CA 0.676 45.724 45.100 -0.088 0.000 0.979 290 G HN 0.577 nan 8.290 nan 0.000 0.557 291 Q N 1.719 121.489 119.800 -0.049 0.000 2.500 291 Q HA 0.240 4.580 4.340 -0.000 0.000 0.213 291 Q C 1.875 177.860 176.000 -0.024 0.000 0.974 291 Q CA 1.436 57.222 55.803 -0.029 0.000 0.918 291 Q CB 0.034 28.758 28.738 -0.025 0.000 0.980 291 Q HN 2.295 nan 8.270 nan 0.000 0.505 292 G N 1.240 110.018 108.800 -0.036 0.000 2.164 292 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.212 292 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.212 292 G C 0.304 175.184 174.900 -0.033 0.000 1.031 292 G CA 0.290 45.371 45.100 -0.032 0.000 0.730 292 G HN 0.292 nan 8.290 nan 0.000 0.501 293 N N -0.298 118.378 118.700 -0.041 0.000 2.058 293 N HA -0.032 4.708 4.740 -0.000 0.000 0.191 293 N C 2.194 177.676 175.510 -0.048 0.000 1.037 293 N CA 1.561 54.588 53.050 -0.039 0.000 0.848 293 N CB -0.209 38.252 38.487 -0.042 0.000 1.021 293 N HN 0.473 nan 8.380 nan 0.000 0.422 294 L N 0.740 121.924 121.223 -0.065 0.000 2.056 294 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 294 L C 1.676 178.487 176.870 -0.099 0.000 1.078 294 L CA 1.304 56.093 54.840 -0.085 0.000 0.749 294 L CB -0.530 41.470 42.059 -0.098 0.000 0.901 294 L HN 0.201 nan 8.230 nan 0.000 0.433 295 L N -0.454 120.719 121.223 -0.084 0.000 2.127 295 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 295 L C 2.620 179.456 176.870 -0.056 0.000 1.089 295 L CA 1.665 56.459 54.840 -0.077 0.000 0.757 295 L CB -0.764 41.267 42.059 -0.046 0.000 0.899 295 L HN 0.357 nan 8.230 nan 0.000 0.434 296 K N 1.111 121.489 120.400 -0.036 0.000 2.002 296 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 296 K C 2.110 178.696 176.600 -0.023 0.000 1.048 296 K CA 1.534 57.812 56.287 -0.016 0.000 0.930 296 K CB -0.105 32.393 32.500 -0.004 0.000 0.714 296 K HN 0.215 nan 8.250 nan 0.000 0.438 297 I N 1.366 121.915 120.570 -0.035 0.000 2.179 297 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 297 I C 2.246 178.350 176.117 -0.023 0.000 1.088 297 I CA 1.152 62.440 61.300 -0.021 0.000 1.357 297 I CB -0.304 37.680 38.000 -0.027 0.000 1.051 297 I HN 0.195 nan 8.210 nan 0.000 0.409 298 L N 0.153 121.301 121.223 -0.126 0.000 2.201 298 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 298 L C 2.529 179.392 176.870 -0.011 0.000 1.105 298 L CA 1.020 55.725 54.840 -0.225 0.000 0.775 298 L CB -0.414 41.353 42.059 -0.487 0.000 0.913 298 L HN 0.330 nan 8.230 nan 0.000 0.440 299 L N 0.638 121.840 121.223 -0.034 0.000 2.109 299 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 299 L C 2.366 179.211 176.870 -0.041 0.000 1.086 299 L CA 1.193 56.005 54.840 -0.046 0.000 0.760 299 L CB -0.099 41.909 42.059 -0.084 0.000 0.910 299 L HN 0.357 nan 8.230 nan 0.000 0.437 300 K N -1.284 119.111 120.400 -0.009 0.000 2.522 300 K HA -0.006 4.314 4.320 -0.000 0.000 0.194 300 K C -0.092 176.540 176.600 0.054 0.000 1.026 300 K CA 0.171 56.456 56.287 -0.002 0.000 1.119 300 K CB 0.023 32.526 32.500 0.005 0.000 0.856 300 K HN 0.000 nan 8.250 nan 0.000 0.513 301 D N 0.508 120.990 120.400 0.137 0.000 2.471 301 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 301 D C -0.286 176.138 176.300 0.207 0.000 1.116 301 D CA -0.419 53.708 54.000 0.211 0.000 0.853 301 D CB 1.968 43.010 40.800 0.405 0.000 1.123 301 D HN -0.001 nan 8.370 nan 0.000 0.540 302 S N 2.550 118.306 115.700 0.094 0.000 2.507 302 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 302 S C 1.502 176.104 174.600 0.002 0.000 0.988 302 S CA -0.029 58.196 58.200 0.042 0.000 0.944 302 S CB -0.276 62.928 63.200 0.007 0.000 0.762 302 S HN 0.605 nan 8.310 nan 0.000 0.526 303 F N 1.793 121.628 119.950 -0.192 0.000 2.202 303 F HA 0.041 4.568 4.527 -0.000 0.000 0.301 303 F C 0.005 175.512 175.800 -0.489 0.000 1.082 303 F CA 0.673 58.428 58.000 -0.409 0.000 1.313 303 F CB -0.128 38.473 39.000 -0.665 0.000 1.024 303 F HN 0.024 nan 8.300 nan 0.000 0.495 304 F N 0.989 120.930 119.950 -0.015 0.000 2.405 304 F HA 0.299 4.826 4.527 -0.000 0.000 0.355 304 F C 1.174 176.924 175.800 -0.084 0.000 1.121 304 F CA -0.624 57.330 58.000 -0.076 0.000 1.112 304 F CB 1.069 40.103 39.000 0.058 0.000 1.126 304 F HN -0.200 nan 8.300 nan 0.000 0.481 305 E N 0.649 120.864 120.200 0.025 0.000 2.371 305 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 305 E C 0.032 176.666 176.600 0.057 0.000 1.012 305 E CA 0.459 56.862 56.400 0.006 0.000 0.860 305 E CB 0.283 29.953 29.700 -0.049 0.000 0.811 305 E HN 0.591 nan 8.360 nan 0.000 0.502 306 Q N 0.342 120.213 119.800 0.118 0.000 2.313 306 Q HA 0.387 4.727 4.340 -0.000 0.000 0.255 306 Q C -1.836 174.273 176.000 0.181 0.000 0.944 306 Q CA -0.422 55.465 55.803 0.140 0.000 0.881 306 Q CB 0.989 29.807 28.738 0.133 0.000 1.375 306 Q HN -0.006 nan 8.270 nan 0.000 0.422 307 I N 2.819 123.462 120.570 0.122 0.000 2.410 307 I HA 0.415 4.585 4.170 -0.000 0.000 0.286 307 I C -0.540 175.605 176.117 0.047 0.000 1.009 307 I CA -0.089 61.240 61.300 0.049 0.000 1.111 307 I CB 2.256 40.243 38.000 -0.022 0.000 1.262 307 I HN 0.463 nan 8.210 nan 0.000 0.443 308 T N 4.286 118.831 114.554 -0.016 0.000 2.829 308 T HA 0.753 5.102 4.350 -0.000 0.000 0.280 308 T C 0.050 174.688 174.700 -0.103 0.000 0.999 308 T CA -0.796 61.282 62.100 -0.036 0.000 0.983 308 T CB 1.701 70.538 68.868 -0.051 0.000 0.968 308 T HN 0.734 nan 8.240 nan 0.000 0.446 309 G N 1.165 109.937 108.800 -0.046 0.000 2.452 309 G HA2 0.650 4.610 3.960 -0.000 0.000 0.324 309 G HA3 0.650 4.610 3.960 -0.000 0.000 0.324 309 G C -1.266 173.617 174.900 -0.028 0.000 1.214 309 G CA -0.515 44.550 45.100 -0.058 0.000 0.947 309 G HN 0.681 nan 8.290 nan 0.000 0.478 310 V N 1.895 121.782 119.914 -0.046 0.000 2.789 310 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 310 V C -0.948 175.114 176.094 -0.054 0.000 1.073 310 V CA -0.746 61.551 62.300 -0.005 0.000 0.921 310 V CB 2.134 33.993 31.823 0.060 0.000 1.009 310 V HN 0.832 nan 8.190 nan 0.000 0.426 311 D N 1.443 121.810 120.400 -0.056 0.000 2.663 311 D HA 0.207 4.847 4.640 -0.000 0.000 0.233 311 D C -0.130 176.100 176.300 -0.116 0.000 1.240 311 D CA -0.348 53.596 54.000 -0.093 0.000 0.774 311 D CB 3.150 43.894 40.800 -0.095 0.000 1.443 311 D HN 0.309 nan 8.370 nan 0.000 0.441 312 V N 1.651 121.493 119.914 -0.121 0.000 3.052 312 V HA 0.073 4.193 4.120 -0.000 0.000 0.254 312 V C 0.867 176.852 176.094 -0.183 0.000 1.100 312 V CA 1.077 63.290 62.300 -0.146 0.000 1.112 312 V CB 0.312 32.081 31.823 -0.091 0.000 0.738 312 V HN 0.484 nan 8.190 nan 0.000 0.469 313 S N -0.511 115.116 115.700 -0.121 0.000 2.443 313 S HA 0.124 4.594 4.470 -0.000 0.000 0.284 313 S C 0.653 175.217 174.600 -0.060 0.000 1.206 313 S CA -0.248 57.915 58.200 -0.062 0.000 1.074 313 S CB 0.043 63.222 63.200 -0.034 0.000 0.963 313 S HN 0.523 nan 8.310 nan 0.000 0.501 314 Y N 3.742 124.037 120.300 -0.008 0.000 2.274 314 Y HA -0.066 4.484 4.550 -0.000 0.000 0.290 314 Y C 2.468 178.365 175.900 -0.006 0.000 1.145 314 Y CA 1.399 59.495 58.100 -0.006 0.000 1.203 314 Y CB -0.182 38.275 38.460 -0.006 0.000 0.984 314 Y HN 0.558 nan 8.280 nan 0.000 0.533 315 R N 0.024 120.613 120.500 0.149 0.000 2.066 315 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 315 R C 2.270 178.597 176.300 0.045 0.000 1.131 315 R CA 1.878 58.026 56.100 0.081 0.000 0.955 315 R CB -0.888 29.445 30.300 0.055 0.000 0.851 315 R HN 0.095 nan 8.270 nan 0.000 0.432 316 S N 0.358 116.071 115.700 0.021 0.000 2.399 316 S HA -0.076 4.393 4.470 -0.000 0.000 0.231 316 S C 1.527 176.128 174.600 0.002 0.000 1.022 316 S CA 0.970 59.169 58.200 -0.002 0.000 0.983 316 S CB -0.224 62.959 63.200 -0.027 0.000 0.803 316 S HN 0.134 nan 8.310 nan 0.000 0.480 317 L N 1.870 123.098 121.223 0.008 0.000 2.156 317 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 317 L C 2.351 179.244 176.870 0.038 0.000 1.095 317 L CA 1.422 56.271 54.840 0.015 0.000 0.770 317 L CB -0.887 41.175 42.059 0.005 0.000 0.914 317 L HN 0.219 nan 8.230 nan 0.000 0.439 318 E N -0.170 120.062 120.200 0.053 0.000 2.017 318 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 318 E C 2.347 178.965 176.600 0.031 0.000 0.997 318 E CA 1.444 57.873 56.400 0.048 0.000 0.804 318 E CB -0.379 29.350 29.700 0.048 0.000 0.757 318 E HN 0.442 nan 8.360 nan 0.000 0.448 319 I N 1.632 122.216 120.570 0.025 0.000 2.118 319 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 319 I C 2.698 178.827 176.117 0.020 0.000 1.070 319 I CA 1.326 62.637 61.300 0.018 0.000 1.327 319 I CB -0.564 37.442 38.000 0.011 0.000 1.034 319 I HN 0.028 nan 8.210 nan 0.000 0.405 320 A N 0.334 123.164 122.820 0.018 0.000 1.873 320 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 320 A C 2.251 179.858 177.584 0.039 0.000 1.193 320 A CA 2.489 54.538 52.037 0.021 0.000 0.629 320 A CB -0.882 18.124 19.000 0.010 0.000 0.826 320 A HN 0.479 nan 8.150 nan 0.000 0.447 321 Q N 0.484 120.308 119.800 0.041 0.000 2.061 321 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 321 Q C 1.983 178.010 176.000 0.045 0.000 0.984 321 Q CA 2.606 58.440 55.803 0.051 0.000 0.846 321 Q CB -0.472 28.291 28.738 0.042 0.000 0.902 321 Q HN 0.860 nan 8.270 nan 0.000 0.421 322 E N 0.034 120.252 120.200 0.030 0.000 2.106 322 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 322 E C 1.899 178.519 176.600 0.034 0.000 0.984 322 E CA 1.198 57.609 56.400 0.020 0.000 0.806 322 E CB -0.441 29.266 29.700 0.012 0.000 0.750 322 E HN 0.523 nan 8.360 nan 0.000 0.458 323 R N 1.107 121.633 120.500 0.042 0.000 2.119 323 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 323 R C 2.382 178.734 176.300 0.086 0.000 1.088 323 R CA 0.933 57.063 56.100 0.051 0.000 0.984 323 R CB -0.635 29.686 30.300 0.037 0.000 0.884 323 R HN 0.225 nan 8.270 nan 0.000 0.447 324 L N 1.371 122.658 121.223 0.107 0.000 2.201 324 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 324 L C 1.391 178.448 176.870 0.312 0.000 1.105 324 L CA 0.994 55.940 54.840 0.178 0.000 0.775 324 L CB -0.368 41.792 42.059 0.169 0.000 0.913 324 L HN 0.110 nan 8.230 nan 0.000 0.440 325 D N 0.023 120.533 120.400 0.183 0.000 2.312 325 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 325 D C 2.103 178.458 176.300 0.093 0.000 0.964 325 D CA 0.714 54.756 54.000 0.070 0.000 0.877 325 D CB 0.097 40.841 40.800 -0.093 0.000 0.924 325 D HN 0.265 nan 8.370 nan 0.000 0.515 326 R N -0.240 120.332 120.500 0.120 0.000 2.276 326 R HA 0.175 4.515 4.340 -0.000 0.000 0.196 326 R C 0.612 177.002 176.300 0.150 0.000 0.961 326 R CA -0.130 56.030 56.100 0.099 0.000 1.024 326 R CB 0.337 30.673 30.300 0.061 0.000 0.940 326 R HN 0.127 nan 8.270 nan 0.000 0.480 327 L N 1.851 123.204 121.223 0.218 0.000 2.485 327 L HA 0.048 4.388 4.340 -0.000 0.000 0.275 327 L C 0.530 177.539 176.870 0.231 0.000 1.207 327 L CA 0.201 55.154 54.840 0.188 0.000 0.855 327 L CB 0.306 42.458 42.059 0.156 0.000 1.114 327 L HN -0.054 nan 8.230 nan 0.000 0.485 328 R N 4.408 124.991 120.500 0.138 0.000 2.248 328 R HA 0.526 4.866 4.340 -0.000 0.000 0.337 328 R C -0.806 175.540 176.300 0.076 0.000 1.106 328 R CA -0.134 56.044 56.100 0.130 0.000 0.959 328 R CB 0.299 30.649 30.300 0.082 0.000 1.075 328 R HN 0.488 nan 8.270 nan 0.000 0.480 329 L N 2.881 124.153 121.223 0.081 0.000 2.301 329 L HA 0.608 4.948 4.340 -0.000 0.000 0.249 329 L C -2.116 174.719 176.870 -0.058 0.000 1.069 329 L CA -2.408 52.371 54.840 -0.102 0.000 0.865 329 L CB 1.654 43.455 42.059 -0.430 0.000 1.467 329 L HN 0.334 nan 8.230 nan 0.000 0.419 330 P HA 0.204 nan 4.420 nan 0.000 0.272 330 P C -0.883 176.427 177.300 0.017 0.000 1.240 330 P CA -0.583 62.496 63.100 -0.035 0.000 0.791 330 P CB 0.450 32.116 31.700 -0.056 0.000 0.978 331 R N 2.552 123.118 120.500 0.111 0.000 2.698 331 R HA -0.054 4.286 4.340 -0.000 0.000 0.266 331 R C 0.713 177.132 176.300 0.198 0.000 1.026 331 R CA 0.684 56.909 56.100 0.209 0.000 1.102 331 R CB -0.438 29.942 30.300 0.134 0.000 0.978 331 R HN 0.779 nan 8.270 nan 0.000 0.436 332 N N 2.027 120.939 118.700 0.353 0.000 2.701 332 N HA -0.333 4.407 4.740 -0.000 0.000 0.252 332 N C 0.182 175.801 175.510 0.181 0.000 1.002 332 N CA 0.827 54.070 53.050 0.321 0.000 0.758 332 N CB -0.432 38.160 38.487 0.175 0.000 0.937 332 N HN 0.713 nan 8.380 nan 0.000 0.538 333 Q N 0.142 119.937 119.800 -0.008 0.000 2.137 333 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 333 Q C 1.378 177.257 176.000 -0.202 0.000 0.960 333 Q CA 1.544 57.177 55.803 -0.283 0.000 0.847 333 Q CB -0.056 28.269 28.738 -0.687 0.000 0.915 333 Q HN 0.608 nan 8.270 nan 0.000 0.448 334 W N 1.121 122.439 121.300 0.030 0.000 2.560 334 W HA -0.115 4.545 4.660 -0.000 0.000 0.252 334 W C 0.954 177.492 176.519 0.031 0.000 1.242 334 W CA 0.662 58.025 57.345 0.030 0.000 1.242 334 W CB -0.061 29.414 29.460 0.024 0.000 1.136 334 W HN 0.312 nan 8.180 nan 0.000 0.625 335 E N 0.243 120.567 120.200 0.206 0.000 2.418 335 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 335 E C 1.921 178.575 176.600 0.091 0.000 1.026 335 E CA 0.639 57.121 56.400 0.136 0.000 0.862 335 E CB -0.213 29.551 29.700 0.106 0.000 0.799 335 E HN 0.429 nan 8.360 nan 0.000 0.518 336 R N -0.040 120.498 120.500 0.064 0.000 2.127 336 R HA 0.045 4.384 4.340 -0.000 0.000 0.217 336 R C 0.962 177.305 176.300 0.073 0.000 1.074 336 R CA -0.042 56.087 56.100 0.048 0.000 0.991 336 R CB 0.009 30.314 30.300 0.008 0.000 0.895 336 R HN 0.016 nan 8.270 nan 0.000 0.450 337 L N 0.810 122.084 121.223 0.084 0.000 2.439 337 L HA 0.178 4.518 4.340 -0.000 0.000 0.261 337 L C -0.716 176.220 176.870 0.111 0.000 1.153 337 L CA 0.387 55.285 54.840 0.097 0.000 0.808 337 L CB 1.112 43.244 42.059 0.123 0.000 1.126 337 L HN -0.004 nan 8.230 nan 0.000 0.460 338 Q N 2.980 122.838 119.800 0.097 0.000 2.443 338 Q HA 0.371 4.711 4.340 -0.000 0.000 0.241 338 Q C -2.184 173.860 176.000 0.072 0.000 0.880 338 Q CA -0.621 55.237 55.803 0.093 0.000 0.974 338 Q CB 1.255 30.060 28.738 0.112 0.000 1.482 338 Q HN 0.568 nan 8.270 nan 0.000 0.448 339 L N 4.907 126.168 121.223 0.064 0.000 2.282 339 L HA 0.603 4.943 4.340 -0.000 0.000 0.288 339 L C -0.640 176.255 176.870 0.042 0.000 1.033 339 L CA -0.092 54.775 54.840 0.044 0.000 0.807 339 L CB 1.609 43.693 42.059 0.041 0.000 1.209 339 L HN 0.589 nan 8.230 nan 0.000 0.423 340 I N 2.961 123.553 120.570 0.036 0.000 2.465 340 I HA 0.361 4.530 4.170 -0.000 0.000 0.291 340 I C -0.507 175.607 176.117 -0.004 0.000 1.014 340 I CA -0.991 60.330 61.300 0.034 0.000 1.093 340 I CB 2.132 40.177 38.000 0.075 0.000 1.267 340 I HN 0.570 nan 8.210 nan 0.000 0.431 341 Q N 5.484 125.249 119.800 -0.059 0.000 2.230 341 Q HA 0.863 5.203 4.340 -0.000 0.000 0.253 341 Q C -0.560 175.372 176.000 -0.112 0.000 0.919 341 Q CA -0.403 55.294 55.803 -0.177 0.000 0.908 341 Q CB 2.166 30.642 28.738 -0.437 0.000 1.245 341 Q HN 0.853 nan 8.270 nan 0.000 0.437 342 G N 0.510 109.255 108.800 -0.091 0.000 2.340 342 G HA2 0.526 4.486 3.960 -0.000 0.000 0.300 342 G HA3 0.526 4.486 3.960 -0.000 0.000 0.300 342 G C -1.650 173.280 174.900 0.049 0.000 1.488 342 G CA -0.485 44.616 45.100 0.002 0.000 0.878 342 G HN 0.942 nan 8.290 nan 0.000 0.618 343 A N -0.351 122.520 122.820 0.084 0.000 2.322 343 A HA 0.697 5.017 4.320 -0.000 0.000 0.269 343 A C 1.324 179.013 177.584 0.175 0.000 1.094 343 A CA -0.496 51.588 52.037 0.079 0.000 0.807 343 A CB 0.502 19.538 19.000 0.059 0.000 1.047 343 A HN 1.007 nan 8.150 nan 0.000 0.487 344 L N 1.150 122.410 121.223 0.062 0.000 2.478 344 L HA -0.032 4.308 4.340 -0.000 0.000 0.223 344 L C 2.078 179.095 176.870 0.245 0.000 1.140 344 L CA 1.373 56.264 54.840 0.084 0.000 0.842 344 L CB -0.461 41.453 42.059 -0.243 0.000 0.953 344 L HN 0.933 nan 8.230 nan 0.000 0.452 345 T N -4.060 110.611 114.554 0.195 0.000 3.188 345 T HA -0.026 4.324 4.350 -0.000 0.000 0.250 345 T C -0.009 174.825 174.700 0.223 0.000 1.077 345 T CA -0.137 62.090 62.100 0.212 0.000 0.967 345 T CB -0.337 68.621 68.868 0.151 0.000 1.006 345 T HN 0.132 nan 8.240 nan 0.000 0.552 346 Y N 2.291 122.657 120.300 0.111 0.000 2.341 346 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 346 Y C -0.320 175.593 175.900 0.022 0.000 0.965 346 Y CA -1.823 56.296 58.100 0.032 0.000 1.108 346 Y CB 1.468 39.937 38.460 0.014 0.000 1.180 346 Y HN 0.101 nan 8.280 nan 0.000 0.458 347 Q N 5.123 124.429 119.800 -0.824 0.000 2.513 347 Q HA 0.055 4.395 4.340 -0.000 0.000 0.227 347 Q C -0.871 174.301 176.000 -1.380 0.000 1.257 347 Q CA 0.061 55.119 55.803 -1.241 0.000 0.915 347 Q CB 0.073 27.664 28.738 -1.912 0.000 1.507 347 Q HN 0.529 nan 8.270 nan 0.000 0.543 348 D N 2.016 121.863 120.400 -0.922 0.000 2.277 348 D HA 0.033 4.673 4.640 -0.000 0.000 0.249 348 D C 0.495 176.519 176.300 -0.460 0.000 1.134 348 D CA -0.147 53.315 54.000 -0.897 0.000 0.863 348 D CB 0.991 41.030 40.800 -1.268 0.000 1.143 348 D HN 0.270 nan 8.370 nan 0.000 0.458 349 K N 2.368 122.609 120.400 -0.265 0.000 2.442 349 K HA -0.120 4.200 4.320 -0.000 0.000 0.199 349 K C 1.188 177.548 176.600 -0.401 0.000 1.044 349 K CA 0.784 56.901 56.287 -0.283 0.000 0.941 349 K CB 0.252 32.684 32.500 -0.113 0.000 0.759 349 K HN 0.283 nan 8.250 nan 0.000 0.472 350 R N -0.279 119.999 120.500 -0.371 0.000 2.334 350 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 350 R C 0.310 176.631 176.300 0.035 0.000 0.917 350 R CA 0.023 56.012 56.100 -0.184 0.000 1.073 350 R CB 0.239 30.448 30.300 -0.151 0.000 1.056 350 R HN 0.052 nan 8.270 nan 0.000 0.506 351 F N -0.150 119.792 119.950 -0.012 0.000 2.660 351 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 351 F C 0.596 176.561 175.800 0.275 0.000 1.103 351 F CA -0.768 57.312 58.000 0.134 0.000 1.340 351 F CB -0.496 38.582 39.000 0.131 0.000 1.048 351 F HN 0.001 nan 8.300 nan 0.000 0.551 352 H N -1.723 117.503 119.070 0.260 0.000 2.559 352 H HA 0.547 5.103 4.556 -0.000 0.000 0.343 352 H C 1.336 176.651 175.328 -0.022 0.000 1.209 352 H CA -0.354 55.738 56.048 0.074 0.000 1.287 352 H CB 1.352 31.065 29.762 -0.081 0.000 1.650 352 H HN 0.117 nan 8.280 nan 0.000 0.567 353 G N -0.053 108.769 108.800 0.037 0.000 2.234 353 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.260 353 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.260 353 G C -0.365 174.393 174.900 -0.237 0.000 0.987 353 G CA 0.016 45.024 45.100 -0.152 0.000 0.625 353 G HN 0.509 nan 8.290 nan 0.000 0.532 354 Y N 1.294 121.624 120.300 0.049 0.000 2.326 354 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 354 Y C 1.600 177.521 175.900 0.035 0.000 1.240 354 Y CA 0.108 58.234 58.100 0.044 0.000 1.365 354 Y CB 0.609 39.102 38.460 0.055 0.000 1.289 354 Y HN -0.001 nan 8.280 nan 0.000 0.548 355 D N 0.734 121.250 120.400 0.193 0.000 2.183 355 D HA 0.146 4.786 4.640 -0.000 0.000 0.205 355 D C 0.127 176.525 176.300 0.163 0.000 0.962 355 D CA 0.996 55.078 54.000 0.136 0.000 0.849 355 D CB 0.199 41.071 40.800 0.120 0.000 0.978 355 D HN 0.477 nan 8.370 nan 0.000 0.488 356 A N -0.300 122.632 122.820 0.187 0.000 2.515 356 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 356 A C -1.420 176.210 177.584 0.077 0.000 1.059 356 A CA -0.432 51.691 52.037 0.144 0.000 0.698 356 A CB 2.001 21.090 19.000 0.150 0.000 1.289 356 A HN 0.051 nan 8.150 nan 0.000 0.404 357 A N 0.982 123.815 122.820 0.022 0.000 2.343 357 A HA 0.838 5.158 4.320 -0.000 0.000 0.316 357 A C 0.002 177.559 177.584 -0.045 0.000 1.104 357 A CA 0.033 52.025 52.037 -0.074 0.000 0.768 357 A CB 0.854 19.769 19.000 -0.143 0.000 1.213 357 A HN 1.778 nan 8.150 nan 0.000 0.456 358 T N -0.714 113.802 114.554 -0.063 0.000 2.823 358 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 358 T C -0.664 174.022 174.700 -0.024 0.000 0.998 358 T CA -0.618 61.468 62.100 -0.024 0.000 0.994 358 T CB 1.239 70.085 68.868 -0.037 0.000 0.960 358 T HN 0.679 nan 8.240 nan 0.000 0.448 359 V N 4.859 124.791 119.914 0.030 0.000 2.320 359 V HA 0.335 4.455 4.120 -0.000 0.000 0.268 359 V C -0.593 175.506 176.094 0.008 0.000 1.021 359 V CA -0.890 61.436 62.300 0.044 0.000 0.813 359 V CB 0.407 32.337 31.823 0.179 0.000 1.054 359 V HN 0.826 nan 8.190 nan 0.000 0.444 360 I N 3.716 124.254 120.570 -0.054 0.000 2.312 360 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 360 I C 0.792 176.830 176.117 -0.132 0.000 1.008 360 I CA -0.356 60.899 61.300 -0.075 0.000 1.226 360 I CB 0.921 38.877 38.000 -0.072 0.000 1.371 360 I HN 0.618 nan 8.210 nan 0.000 0.468 361 E N 4.061 124.171 120.200 -0.150 0.000 2.297 361 E HA -0.160 4.190 4.350 -0.000 0.000 0.228 361 E C 0.506 176.949 176.600 -0.260 0.000 1.213 361 E CA 0.308 56.592 56.400 -0.192 0.000 0.712 361 E CB -1.464 28.137 29.700 -0.164 0.000 1.202 361 E HN 0.538 nan 8.360 nan 0.000 0.376 362 V N -0.631 119.134 119.914 -0.248 0.000 2.996 362 V HA -0.030 4.090 4.120 -0.000 0.000 0.235 362 V C 2.203 178.147 176.094 -0.250 0.000 1.205 362 V CA 0.464 62.589 62.300 -0.291 0.000 1.225 362 V CB -0.056 31.594 31.823 -0.289 0.000 0.995 362 V HN 0.221 nan 8.190 nan 0.000 0.484 363 I N 1.910 122.313 120.570 -0.279 0.000 2.113 363 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 363 I C 2.804 178.756 176.117 -0.275 0.000 1.064 363 I CA 2.293 63.393 61.300 -0.333 0.000 1.320 363 I CB -1.472 36.133 38.000 -0.658 0.000 1.028 363 I HN 0.579 nan 8.210 nan 0.000 0.406 364 E N 1.191 121.172 120.200 -0.364 0.000 2.147 364 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 364 E C 1.750 178.369 176.600 0.032 0.000 1.005 364 E CA 1.999 58.308 56.400 -0.151 0.000 0.810 364 E CB -1.137 28.476 29.700 -0.144 0.000 0.736 364 E HN 0.576 nan 8.360 nan 0.000 0.460 365 H N 0.329 119.327 119.070 -0.120 0.000 2.556 365 H HA 0.318 4.874 4.556 -0.000 0.000 0.268 365 H C 0.163 175.453 175.328 -0.062 0.000 0.996 365 H CA 0.287 56.287 56.048 -0.080 0.000 1.157 365 H CB -0.122 29.575 29.762 -0.107 0.000 1.355 365 H HN 0.061 nan 8.280 nan 0.000 0.597 366 L N 2.069 123.322 121.223 0.051 0.000 2.322 366 L HA 0.230 4.570 4.340 -0.000 0.000 0.281 366 L C -0.054 176.873 176.870 0.096 0.000 1.014 366 L CA -1.092 53.772 54.840 0.040 0.000 0.815 366 L CB 1.549 43.606 42.059 -0.004 0.000 1.247 366 L HN 0.215 nan 8.230 nan 0.000 0.421 367 D N 3.000 123.450 120.400 0.083 0.000 2.354 367 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 367 D C 1.177 177.551 176.300 0.123 0.000 1.138 367 D CA -0.638 53.418 54.000 0.094 0.000 0.958 367 D CB 1.247 42.085 40.800 0.063 0.000 1.144 367 D HN 0.339 nan 8.370 nan 0.000 0.458 368 L N -0.296 120.998 121.223 0.119 0.000 2.197 368 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 368 L C 1.903 178.855 176.870 0.136 0.000 1.095 368 L CA 1.457 56.379 54.840 0.136 0.000 0.764 368 L CB -1.765 40.353 42.059 0.098 0.000 0.897 368 L HN 0.238 nan 8.230 nan 0.000 0.436 369 S N 0.151 115.916 115.700 0.108 0.000 2.336 369 S HA -0.063 4.407 4.470 -0.000 0.000 0.214 369 S C 2.040 176.713 174.600 0.122 0.000 1.032 369 S CA 1.252 59.512 58.200 0.101 0.000 1.001 369 S CB -0.345 62.900 63.200 0.074 0.000 0.953 369 S HN 0.446 nan 8.310 nan 0.000 0.430 370 R N 0.513 121.080 120.500 0.111 0.000 2.148 370 R HA 0.030 4.370 4.340 -0.000 0.000 0.227 370 R C 2.244 178.657 176.300 0.188 0.000 1.103 370 R CA 0.623 56.795 56.100 0.120 0.000 0.983 370 R CB -0.496 29.845 30.300 0.068 0.000 0.874 370 R HN 0.236 nan 8.270 nan 0.000 0.451 371 L N 0.421 121.771 121.223 0.211 0.000 2.046 371 L HA -0.052 4.287 4.340 -0.000 0.000 0.208 371 L C 2.051 179.146 176.870 0.375 0.000 1.077 371 L CA 2.089 57.120 54.840 0.317 0.000 0.747 371 L CB -1.017 41.233 42.059 0.318 0.000 0.896 371 L HN 0.141 nan 8.230 nan 0.000 0.432 372 G N -1.068 107.906 108.800 0.291 0.000 2.433 372 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 372 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 372 G C 1.612 176.660 174.900 0.248 0.000 1.186 372 G CA 0.913 46.177 45.100 0.272 0.000 0.779 372 G HN 0.639 nan 8.290 nan 0.000 0.543 373 A N 0.279 123.227 122.820 0.213 0.000 1.940 373 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 373 A C 2.188 179.896 177.584 0.206 0.000 1.176 373 A CA 1.730 53.876 52.037 0.182 0.000 0.631 373 A CB -0.581 18.513 19.000 0.157 0.000 0.814 373 A HN 0.423 nan 8.150 nan 0.000 0.446 374 F N 1.130 121.128 119.950 0.080 0.000 2.171 374 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 374 F C 2.037 177.837 175.800 0.000 0.000 1.090 374 F CA 1.886 59.903 58.000 0.027 0.000 1.293 374 F CB -0.436 38.584 39.000 0.033 0.000 1.013 374 F HN 0.403 nan 8.300 nan 0.000 0.486 375 E N -0.168 120.032 120.200 0.000 0.000 2.077 375 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 375 E C 2.364 178.802 176.600 -0.270 0.000 0.989 375 E CA 1.239 57.594 56.400 -0.075 0.000 0.800 375 E CB -0.151 29.728 29.700 0.298 0.000 0.746 375 E HN 0.417 nan 8.360 nan 0.000 0.452 376 R N 0.356 120.819 120.500 -0.060 0.000 2.062 376 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 376 R C 2.502 178.740 176.300 -0.103 0.000 1.136 376 R CA 1.194 57.267 56.100 -0.045 0.000 0.948 376 R CB -0.499 29.873 30.300 0.120 0.000 0.845 376 R HN 0.033 nan 8.270 nan 0.000 0.430 377 V N 1.556 121.424 119.914 -0.077 0.000 2.278 377 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 377 V C 2.204 178.220 176.094 -0.130 0.000 1.062 377 V CA 1.909 64.197 62.300 -0.021 0.000 1.038 377 V CB -0.520 31.314 31.823 0.019 0.000 0.646 377 V HN 0.268 nan 8.190 nan 0.000 0.447 378 L N -0.827 120.082 121.223 -0.524 0.000 2.023 378 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 378 L C 2.022 178.422 176.870 -0.784 0.000 1.073 378 L CA 2.043 56.401 54.840 -0.804 0.000 0.745 378 L CB -0.641 40.547 42.059 -1.451 0.000 0.900 378 L HN 0.267 nan 8.230 nan 0.000 0.435 379 F N -0.629 118.902 119.950 -0.698 0.000 2.664 379 F HA 0.102 4.629 4.527 0.000 0.000 0.296 379 F C 2.397 177.934 175.800 -0.439 0.000 1.125 379 F CA 0.859 58.380 58.000 -0.799 0.000 1.444 379 F CB -0.178 37.924 39.000 -1.496 0.000 1.114 379 F HN 0.303 nan 8.300 nan 0.000 0.576 380 E N -0.625 119.458 120.200 -0.195 0.000 2.182 380 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 380 E C 1.956 178.642 176.600 0.144 0.000 0.933 380 E CA 0.215 56.658 56.400 0.072 0.000 0.940 380 E CB -0.473 29.320 29.700 0.155 0.000 0.945 380 E HN 0.166 nan 8.360 nan 0.000 0.477 381 F N 2.044 121.998 119.950 0.006 0.000 2.014 381 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 381 F C 2.227 178.098 175.800 0.118 0.000 1.145 381 F CA 2.250 60.298 58.000 0.079 0.000 1.178 381 F CB -0.675 38.385 39.000 0.100 0.000 0.972 381 F HN 0.161 nan 8.300 nan 0.000 0.476 382 A N -0.613 122.327 122.820 0.200 0.000 1.873 382 A HA -0.197 4.122 4.320 -0.000 0.000 0.215 382 A C 1.298 178.889 177.584 0.011 0.000 1.186 382 A CA 1.130 53.264 52.037 0.162 0.000 0.616 382 A CB -0.910 18.201 19.000 0.185 0.000 0.823 382 A HN 0.581 nan 8.150 nan 0.000 0.442 383 Q N -0.825 119.002 119.800 0.046 0.000 2.443 383 Q HA -0.130 4.210 4.340 -0.000 0.000 0.337 383 Q C -2.149 173.953 176.000 0.169 0.000 1.401 383 Q CA 0.235 56.143 55.803 0.176 0.000 0.943 383 Q CB -1.065 27.748 28.738 0.126 0.000 1.177 383 Q HN 0.608 nan 8.270 nan 0.000 0.394 384 P HA -0.009 nan 4.420 nan 0.000 0.274 384 P C 0.034 177.482 177.300 0.246 0.000 1.246 384 P CA -0.170 63.026 63.100 0.160 0.000 0.795 384 P CB 0.887 32.672 31.700 0.142 0.000 1.006 385 K N 0.513 120.996 120.400 0.138 0.000 2.147 385 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 385 K C 0.431 177.198 176.600 0.280 0.000 1.049 385 K CA 1.088 57.462 56.287 0.144 0.000 0.936 385 K CB 0.055 32.593 32.500 0.063 0.000 0.722 385 K HN 0.360 nan 8.250 nan 0.000 0.446 386 I N 1.384 122.114 120.570 0.266 0.000 2.608 386 I HA 0.264 4.433 4.170 -0.000 0.000 0.295 386 I C -1.066 175.203 176.117 0.253 0.000 1.049 386 I CA -0.972 60.494 61.300 0.277 0.000 1.063 386 I CB 2.084 40.203 38.000 0.198 0.000 1.248 386 I HN -0.279 nan 8.210 nan 0.000 0.424 387 V N 6.692 126.782 119.914 0.294 0.000 2.488 387 V HA 0.459 4.579 4.120 -0.000 0.000 0.293 387 V C -0.227 176.055 176.094 0.314 0.000 1.027 387 V CA -0.411 62.025 62.300 0.226 0.000 0.862 387 V CB 2.276 34.179 31.823 0.134 0.000 1.008 387 V HN 0.454 nan 8.190 nan 0.000 0.428 388 I N 5.191 125.883 120.570 0.204 0.000 2.339 388 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 388 I C -0.620 175.629 176.117 0.219 0.000 0.994 388 I CA -0.695 60.720 61.300 0.191 0.000 1.191 388 I CB 1.855 39.925 38.000 0.117 0.000 1.343 388 I HN 0.281 nan 8.210 nan 0.000 0.458 389 V N 4.868 124.969 119.914 0.311 0.000 2.531 389 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 389 V C 0.075 176.360 176.094 0.318 0.000 1.034 389 V CA -0.486 62.025 62.300 0.352 0.000 0.865 389 V CB 2.019 34.215 31.823 0.623 0.000 0.995 389 V HN 0.848 nan 8.190 nan 0.000 0.424 390 T N 0.517 115.154 114.554 0.138 0.000 2.924 390 T HA 0.852 5.201 4.350 -0.000 0.000 0.291 390 T C -0.539 174.059 174.700 -0.169 0.000 1.045 390 T CA -0.703 61.405 62.100 0.012 0.000 1.015 390 T CB 2.223 71.075 68.868 -0.027 0.000 1.103 390 T HN 0.740 nan 8.240 nan 0.000 0.496 391 T N 1.758 116.097 114.554 -0.358 0.000 2.886 391 T HA 0.565 4.915 4.350 -0.000 0.000 0.330 391 T C -3.101 171.364 174.700 -0.392 0.000 1.488 391 T CA -1.008 60.820 62.100 -0.453 0.000 1.054 391 T CB 1.621 70.048 68.868 -0.736 0.000 1.348 391 T HN 0.525 nan 8.240 nan 0.000 0.489 392 P HA 0.227 nan 4.420 nan 0.000 0.268 392 P C -0.941 176.274 177.300 -0.141 0.000 1.208 392 P CA -0.168 62.835 63.100 -0.162 0.000 0.777 392 P CB 0.300 31.949 31.700 -0.086 0.000 0.875 393 N N 2.507 121.162 118.700 -0.076 0.000 2.678 393 N HA 0.121 4.861 4.740 -0.000 0.000 0.231 393 N C 0.916 176.467 175.510 0.069 0.000 1.038 393 N CA -0.119 52.926 53.050 -0.009 0.000 0.932 393 N CB -0.671 37.815 38.487 -0.002 0.000 1.176 393 N HN 0.359 nan 8.380 nan 0.000 0.511 394 I N 2.001 122.612 120.570 0.068 0.000 2.300 394 I HA -0.333 3.837 4.170 -0.000 0.000 0.252 394 I C 1.401 177.564 176.117 0.076 0.000 1.119 394 I CA 1.610 62.955 61.300 0.074 0.000 1.384 394 I CB 0.265 38.311 38.000 0.077 0.000 1.062 394 I HN 0.621 nan 8.210 nan 0.000 0.426 395 E N -0.441 119.809 120.200 0.083 0.000 2.118 395 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 395 E C 1.966 178.617 176.600 0.086 0.000 0.992 395 E CA 1.712 58.155 56.400 0.072 0.000 0.804 395 E CB -0.266 29.478 29.700 0.073 0.000 0.741 395 E HN 0.641 nan 8.360 nan 0.000 0.458 396 Y N 1.610 121.909 120.300 -0.001 0.000 2.263 396 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 396 Y C 1.769 177.666 175.900 -0.005 0.000 1.130 396 Y CA 1.179 59.276 58.100 -0.004 0.000 1.179 396 Y CB 0.177 38.631 38.460 -0.009 0.000 0.998 396 Y HN -0.011 nan 8.280 nan 0.000 0.532 397 N N 0.041 118.835 118.700 0.156 0.000 2.457 397 N HA -0.112 4.628 4.740 -0.000 0.000 0.180 397 N C 1.822 177.333 175.510 0.001 0.000 1.050 397 N CA 1.220 54.318 53.050 0.079 0.000 0.906 397 N CB -0.134 38.406 38.487 0.088 0.000 0.968 397 N HN 0.486 nan 8.380 nan 0.000 0.445 398 V N 1.244 121.153 119.914 -0.008 0.000 2.407 398 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 398 V C 2.370 178.430 176.094 -0.057 0.000 1.041 398 V CA 1.748 64.035 62.300 -0.022 0.000 1.040 398 V CB -0.496 31.322 31.823 -0.009 0.000 0.671 398 V HN 0.066 nan 8.190 nan 0.000 0.455 399 K N -0.595 119.745 120.400 -0.099 0.000 1.995 399 K HA 0.192 4.511 4.320 -0.000 0.000 0.217 399 K C 1.380 177.878 176.600 -0.170 0.000 1.030 399 K CA 1.219 57.425 56.287 -0.135 0.000 0.971 399 K CB -0.448 31.947 32.500 -0.175 0.000 0.775 399 K HN 0.505 nan 8.250 nan 0.000 0.446 415 F N 3.139 123.097 119.950 0.014 0.000 2.804 415 F HA 0.417 4.944 4.527 -0.000 0.000 0.303 415 F C 0.754 176.641 175.800 0.146 0.000 1.154 415 F CA 0.433 58.462 58.000 0.048 0.000 1.401 415 F CB -0.587 38.415 39.000 0.003 0.000 1.106 415 F HN 0.562 nan 8.300 nan 0.000 0.568 416 E N -0.774 119.498 120.200 0.120 0.000 2.428 416 E HA 0.161 4.511 4.350 -0.000 0.000 0.257 416 E C -0.864 175.954 176.600 0.362 0.000 1.197 416 E CA -0.015 56.489 56.400 0.174 0.000 0.974 416 E CB 0.495 30.241 29.700 0.077 0.000 0.976 416 E HN 0.586 nan 8.360 nan 0.000 0.463 417 W N 0.485 121.751 121.300 -0.056 0.000 2.509 417 W HA 0.238 4.898 4.660 -0.000 0.000 0.351 417 W C 0.318 176.827 176.519 -0.018 0.000 1.107 417 W CA -0.783 56.547 57.345 -0.025 0.000 1.264 417 W CB 0.931 30.381 29.460 -0.017 0.000 1.312 417 W HN 0.361 nan 8.180 nan 0.000 0.608 418 T N -1.208 113.483 114.554 0.228 0.000 2.928 418 T HA 0.408 4.758 4.350 -0.000 0.000 0.284 418 T C 1.103 175.915 174.700 0.187 0.000 1.008 418 T CA -0.602 61.583 62.100 0.142 0.000 1.057 418 T CB 1.497 70.409 68.868 0.074 0.000 1.018 418 T HN 0.469 nan 8.240 nan 0.000 0.493 419 R N 0.902 121.479 120.500 0.128 0.000 2.096 419 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 419 R C 2.743 179.120 176.300 0.128 0.000 1.139 419 R CA 1.763 57.941 56.100 0.129 0.000 0.952 419 R CB -0.887 29.448 30.300 0.058 0.000 0.854 419 R HN 0.767 nan 8.270 nan 0.000 0.436 420 S N 1.180 116.929 115.700 0.081 0.000 2.351 420 S HA -0.233 4.237 4.470 -0.000 0.000 0.220 420 S C 2.002 176.655 174.600 0.088 0.000 1.035 420 S CA 1.957 60.189 58.200 0.053 0.000 1.031 420 S CB -0.151 63.068 63.200 0.031 0.000 0.928 420 S HN 0.532 nan 8.310 nan 0.000 0.433 421 Q N -1.149 118.711 119.800 0.100 0.000 2.436 421 Q HA -0.039 4.300 4.340 -0.000 0.000 0.209 421 Q C 1.708 177.876 176.000 0.281 0.000 0.965 421 Q CA 0.984 56.835 55.803 0.079 0.000 0.910 421 Q CB -0.409 28.271 28.738 -0.097 0.000 0.980 421 Q HN 0.633 nan 8.270 nan 0.000 0.491 422 F N 1.873 121.986 119.950 0.272 0.000 2.147 422 F HA 0.054 4.581 4.527 -0.000 0.000 0.291 422 F C 2.060 178.131 175.800 0.451 0.000 1.093 422 F CA 1.253 59.573 58.000 0.533 0.000 1.263 422 F CB -0.075 39.161 39.000 0.394 0.000 1.036 422 F HN -0.006 nan 8.300 nan 0.000 0.481 423 Q N 0.105 119.943 119.800 0.064 0.000 2.291 423 Q HA -0.165 4.175 4.340 -0.000 0.000 0.206 423 Q C 1.637 177.694 176.000 0.095 0.000 0.976 423 Q CA 1.186 56.880 55.803 -0.181 0.000 0.875 423 Q CB -0.365 28.073 28.738 -0.500 0.000 0.927 423 Q HN 0.463 nan 8.270 nan 0.000 0.450 424 N N 0.339 119.119 118.700 0.132 0.000 2.109 424 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 424 N C 1.280 176.890 175.510 0.167 0.000 1.034 424 N CA 0.945 54.069 53.050 0.124 0.000 0.846 424 N CB -0.531 38.014 38.487 0.096 0.000 1.010 424 N HN 0.365 nan 8.380 nan 0.000 0.425 425 W N 2.396 123.759 121.300 0.106 0.000 2.321 425 W HA -0.160 4.500 4.660 -0.000 0.000 0.306 425 W C 2.285 178.901 176.519 0.161 0.000 1.217 425 W CA 2.512 59.962 57.345 0.175 0.000 1.257 425 W CB -0.449 29.266 29.460 0.425 0.000 1.145 425 W HN 0.094 nan 8.180 nan 0.000 0.509 426 A N 0.497 123.384 122.820 0.112 0.000 1.933 426 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 426 A C 1.899 179.471 177.584 -0.021 0.000 1.175 426 A CA 1.867 53.906 52.037 0.003 0.000 0.628 426 A CB -0.929 18.206 19.000 0.225 0.000 0.814 426 A HN 0.462 nan 8.150 nan 0.000 0.444 427 N N -0.035 118.686 118.700 0.035 0.000 2.270 427 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 427 N C 1.370 176.823 175.510 -0.095 0.000 1.016 427 N CA 0.946 53.999 53.050 0.005 0.000 0.870 427 N CB -0.179 38.342 38.487 0.056 0.000 0.979 427 N HN 0.373 nan 8.380 nan 0.000 0.431 428 K N 0.918 121.233 120.400 -0.141 0.000 2.211 428 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 428 K C 1.829 178.248 176.600 -0.301 0.000 1.050 428 K CA 0.295 56.473 56.287 -0.182 0.000 0.945 428 K CB -0.035 32.381 32.500 -0.139 0.000 0.732 428 K HN 0.186 nan 8.250 nan 0.000 0.451 429 I N 1.624 121.929 120.570 -0.441 0.000 2.202 429 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 429 I C 2.459 178.344 176.117 -0.387 0.000 1.091 429 I CA 1.771 62.726 61.300 -0.575 0.000 1.368 429 I CB -1.640 35.656 38.000 -1.173 0.000 1.058 429 I HN 0.237 nan 8.210 nan 0.000 0.410 430 T N -2.145 112.261 114.554 -0.246 0.000 3.051 430 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 430 T C 1.493 176.113 174.700 -0.134 0.000 1.127 430 T CA 1.033 63.062 62.100 -0.119 0.000 1.107 430 T CB -0.259 68.586 68.868 -0.038 0.000 0.898 430 T HN 0.416 nan 8.240 nan 0.000 0.517 431 E N 0.566 120.654 120.200 -0.186 0.000 2.216 431 E HA 0.114 4.464 4.350 -0.000 0.000 0.192 431 E C 2.514 178.960 176.600 -0.258 0.000 0.973 431 E CA 0.265 56.558 56.400 -0.179 0.000 0.851 431 E CB 0.196 29.804 29.700 -0.154 0.000 0.804 431 E HN 0.526 nan 8.360 nan 0.000 0.477 432 R N -0.388 119.852 120.500 -0.432 0.000 2.206 432 R HA 0.151 4.491 4.340 -0.000 0.000 0.198 432 R C 0.033 175.842 176.300 -0.820 0.000 0.986 432 R CA 0.327 56.008 56.100 -0.697 0.000 1.029 432 R CB 0.396 30.079 30.300 -1.028 0.000 0.966 432 R HN -0.035 nan 8.270 nan 0.000 0.487 433 F N -0.206 119.647 119.950 -0.161 0.000 2.556 433 F HA 0.452 4.979 4.527 -0.000 0.000 0.327 433 F C 0.566 176.331 175.800 -0.059 0.000 1.059 433 F CA -1.776 56.171 58.000 -0.088 0.000 0.953 433 F CB 1.042 39.958 39.000 -0.141 0.000 1.227 433 F HN -0.172 nan 8.300 nan 0.000 0.478 434 A N 2.020 124.919 122.820 0.131 0.000 3.004 434 A HA 0.291 4.611 4.320 -0.000 0.000 0.254 434 A C -1.214 176.033 177.584 -0.562 0.000 1.857 434 A CA 0.484 52.383 52.037 -0.230 0.000 1.460 434 A CB -1.856 16.925 19.000 -0.365 0.000 0.963 434 A HN 0.556 nan 8.150 nan 0.000 0.624 435 Y N -1.141 119.021 120.300 -0.231 0.000 2.609 435 Y HA 0.425 4.974 4.550 -0.000 0.000 0.342 435 Y C 0.215 176.081 175.900 -0.057 0.000 1.058 435 Y CA -1.241 56.776 58.100 -0.139 0.000 1.055 435 Y CB 1.836 40.255 38.460 -0.068 0.000 1.292 435 Y HN 0.431 nan 8.280 nan 0.000 0.476 436 N N -0.202 118.590 118.700 0.153 0.000 2.362 436 N HA 0.752 5.492 4.740 -0.000 0.000 0.299 436 N C -1.977 173.567 175.510 0.056 0.000 1.170 436 N CA -0.854 52.232 53.050 0.059 0.000 0.825 436 N CB 2.834 41.324 38.487 0.006 0.000 1.299 436 N HN 0.303 nan 8.380 nan 0.000 0.502 437 V N 1.011 120.847 119.914 -0.130 0.000 2.925 437 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 437 V C -1.516 174.243 176.094 -0.557 0.000 1.104 437 V CA -0.377 61.654 62.300 -0.448 0.000 0.954 437 V CB 2.024 33.381 31.823 -0.777 0.000 1.022 437 V HN 0.585 nan 8.190 nan 0.000 0.427 438 Q N 3.182 122.593 119.800 -0.649 0.000 2.433 438 Q HA 0.598 4.938 4.340 -0.000 0.000 0.279 438 Q C -1.760 173.803 176.000 -0.729 0.000 1.105 438 Q CA -0.318 55.170 55.803 -0.525 0.000 0.815 438 Q CB 2.610 31.211 28.738 -0.227 0.000 1.403 438 Q HN 0.674 nan 8.270 nan 0.000 0.435 439 F N 0.618 120.544 119.950 -0.041 0.000 2.508 439 F HA 0.427 4.954 4.527 -0.000 0.000 0.325 439 F C 0.003 175.819 175.800 0.025 0.000 1.090 439 F CA -0.574 57.429 58.000 0.006 0.000 0.945 439 F CB 1.774 40.798 39.000 0.041 0.000 1.156 439 F HN 0.230 nan 8.300 nan 0.000 0.463 440 Q N 3.507 123.449 119.800 0.236 0.000 2.414 440 Q HA 0.345 4.685 4.340 -0.000 0.000 0.256 440 Q C -2.653 173.417 176.000 0.117 0.000 0.974 440 Q CA -2.056 53.827 55.803 0.135 0.000 0.723 440 Q CB 2.192 30.977 28.738 0.078 0.000 1.281 440 Q HN 0.250 nan 8.270 nan 0.000 0.470 441 P HA 0.110 nan 4.420 nan 0.000 0.267 441 P C -0.777 176.528 177.300 0.008 0.000 1.200 441 P CA 0.371 63.497 63.100 0.045 0.000 0.772 441 P CB 0.715 32.437 31.700 0.036 0.000 0.855 442 I N 1.303 121.853 120.570 -0.035 0.000 2.610 442 I HA 0.602 4.772 4.170 -0.000 0.000 0.289 442 I C 0.625 176.671 176.117 -0.118 0.000 1.163 442 I CA -0.269 60.997 61.300 -0.056 0.000 1.044 442 I CB 2.106 40.080 38.000 -0.044 0.000 1.251 442 I HN 0.647 nan 8.210 nan 0.000 0.424 443 G N 4.805 113.540 108.800 -0.109 0.000 2.113 443 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.082 443 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.082 443 G C -0.270 174.568 174.900 -0.103 0.000 1.155 443 G CA -0.482 44.523 45.100 -0.158 0.000 1.241 443 G HN 0.547 nan 8.290 nan 0.000 0.453 444 E N 1.186 121.313 120.200 -0.122 0.000 2.569 444 E HA 0.487 4.837 4.350 -0.000 0.000 0.205 444 E C 1.316 177.946 176.600 0.050 0.000 1.006 444 E CA 0.651 57.056 56.400 0.007 0.000 0.985 444 E CB 0.948 30.714 29.700 0.110 0.000 1.060 444 E HN 1.396 nan 8.360 nan 0.000 0.460 445 A N 2.450 125.273 122.820 0.005 0.000 5.023 445 A HA -0.376 3.944 4.320 -0.000 0.000 0.346 445 A C 0.567 178.218 177.584 0.111 0.000 1.724 445 A CA 1.564 53.625 52.037 0.041 0.000 0.700 445 A CB -1.372 17.650 19.000 0.038 0.000 1.464 445 A HN 0.575 nan 8.150 nan 0.000 0.404 446 D N -1.294 119.171 120.400 0.107 0.000 4.621 446 D HA -0.094 4.546 4.640 -0.000 0.000 0.241 446 D C -1.922 174.432 176.300 0.090 0.000 1.065 446 D CA 0.893 54.961 54.000 0.113 0.000 1.247 446 D CB -0.562 40.348 40.800 0.183 0.000 0.793 446 D HN 0.613 nan 8.370 nan 0.000 0.391 447 P HA 0.034 nan 4.420 nan 0.000 0.271 447 P C 0.186 177.510 177.300 0.040 0.000 1.233 447 P CA 0.489 63.616 63.100 0.045 0.000 0.789 447 P CB 0.291 32.011 31.700 0.033 0.000 0.951 448 E N -1.854 118.367 120.200 0.035 0.000 3.370 448 E HA -0.176 4.174 4.350 -0.000 0.000 0.291 448 E C 0.489 177.107 176.600 0.032 0.000 0.916 448 E CA 0.624 57.040 56.400 0.027 0.000 0.981 448 E CB -1.708 28.002 29.700 0.017 0.000 1.498 448 E HN 0.262 nan 8.360 nan 0.000 0.452 449 V N -2.314 117.633 119.914 0.054 0.000 3.151 449 V HA 0.353 4.473 4.120 -0.000 0.000 0.235 449 V C 0.812 176.981 176.094 0.125 0.000 1.501 449 V CA 0.351 62.696 62.300 0.075 0.000 1.211 449 V CB 1.084 32.945 31.823 0.063 0.000 1.049 449 V HN 0.602 nan 8.190 nan 0.000 0.455 450 G N 0.874 109.748 108.800 0.124 0.000 2.756 450 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.678 450 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.678 450 G C -0.308 174.666 174.900 0.123 0.000 1.349 450 G CA -0.217 44.945 45.100 0.104 0.000 0.847 450 G HN 0.411 nan 8.290 nan 0.000 0.548 451 S N 2.014 117.715 115.700 0.002 0.000 2.592 451 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 451 S C -0.420 173.971 174.600 -0.348 0.000 1.326 451 S CA -0.306 57.794 58.200 -0.166 0.000 1.024 451 S CB 1.707 64.834 63.200 -0.120 0.000 0.921 451 S HN 0.703 nan 8.310 nan 0.000 0.527 452 P HA -0.039 nan 4.420 nan 0.000 0.218 452 P C 0.068 177.188 177.300 -0.300 0.000 1.149 452 P CA 1.040 63.676 63.100 -0.773 0.000 0.817 452 P CB -0.043 31.044 31.700 -1.022 0.000 0.785 453 T N 1.495 115.900 114.554 -0.248 0.000 2.792 453 T HA 0.316 4.666 4.350 -0.000 0.000 0.280 453 T C -0.270 174.348 174.700 -0.137 0.000 0.990 453 T CA -0.451 61.545 62.100 -0.175 0.000 0.960 453 T CB 1.515 70.299 68.868 -0.139 0.000 0.939 453 T HN 0.018 nan 8.240 nan 0.000 0.439 454 Q N 2.769 122.456 119.800 -0.188 0.000 2.257 454 Q HA 0.614 4.954 4.340 -0.000 0.000 0.255 454 Q C -0.704 175.292 176.000 -0.006 0.000 0.920 454 Q CA -0.397 55.334 55.803 -0.119 0.000 0.927 454 Q CB 2.233 30.762 28.738 -0.349 0.000 1.229 454 Q HN 0.550 nan 8.270 nan 0.000 0.433 455 M N 1.830 121.555 119.600 0.209 0.000 2.321 455 M HA 0.675 5.155 4.480 -0.000 0.000 0.315 455 M C -1.747 174.785 176.300 0.387 0.000 1.052 455 M CA -0.560 54.892 55.300 0.254 0.000 0.936 455 M CB 1.657 34.333 32.600 0.126 0.000 1.639 455 M HN 0.738 nan 8.290 nan 0.000 0.433 456 A N 4.501 127.533 122.820 0.352 0.000 2.330 456 A HA 0.707 5.027 4.320 -0.000 0.000 0.313 456 A C -1.355 176.122 177.584 -0.177 0.000 1.124 456 A CA -0.624 51.425 52.037 0.021 0.000 0.774 456 A CB 1.250 20.231 19.000 -0.032 0.000 1.198 456 A HN 0.619 nan 8.150 nan 0.000 0.465 457 V N 3.264 122.976 119.914 -0.337 0.000 2.313 457 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 457 V C -0.940 174.981 176.094 -0.289 0.000 1.017 457 V CA -0.150 62.041 62.300 -0.183 0.000 0.823 457 V CB 0.048 31.826 31.823 -0.075 0.000 1.010 457 V HN 0.695 nan 8.190 nan 0.000 0.443 458 F N 5.113 125.108 119.950 0.075 0.000 2.411 458 F HA 0.557 5.084 4.527 -0.000 0.000 0.355 458 F C 0.388 176.348 175.800 0.267 0.000 1.117 458 F CA -0.365 57.714 58.000 0.130 0.000 1.139 458 F CB 1.032 40.111 39.000 0.132 0.000 1.120 458 F HN 0.278 nan 8.300 nan 0.000 0.493 459 I N 4.064 124.866 120.570 0.387 0.000 2.382 459 I HA 0.157 4.327 4.170 -0.000 0.000 0.285 459 I C 0.269 176.515 176.117 0.216 0.000 1.007 459 I CA -0.752 60.721 61.300 0.288 0.000 1.142 459 I CB 0.770 38.852 38.000 0.136 0.000 1.289 459 I HN 0.572 nan 8.210 nan 0.000 0.453 460 H N 7.158 126.210 119.070 -0.030 0.000 2.998 460 H HA 0.152 4.708 4.556 -0.000 0.000 0.353 460 H C -0.137 175.044 175.328 -0.245 0.000 1.099 460 H CA 0.672 56.372 56.048 -0.580 0.000 1.393 460 H CB 0.776 30.180 29.762 -0.598 0.000 1.343 460 H HN 0.497 nan 8.280 nan 0.000 0.609 461 R N 1.342 121.743 120.500 -0.164 0.000 2.410 461 R HA 0.282 4.622 4.340 -0.000 0.000 0.288 461 R C 0.495 176.923 176.300 0.213 0.000 1.051 461 R CA -0.231 55.882 56.100 0.022 0.000 1.021 461 R CB 0.802 31.048 30.300 -0.089 0.000 1.032 461 R HN 0.675 nan 8.270 nan 0.000 0.481 462 G N 2.037 110.909 108.800 0.120 0.000 2.544 462 G HA2 0.034 3.994 3.960 -0.000 0.000 0.242 462 G HA3 0.034 3.994 3.960 -0.000 0.000 0.242 462 G C -0.030 174.971 174.900 0.168 0.000 1.247 462 G CA -0.497 44.691 45.100 0.146 0.000 0.840 462 G HN 0.708 nan 8.290 nan 0.000 0.578 463 H N 0.000 119.074 119.070 0.006 0.000 2.539 463 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 463 H CA 0.000 56.052 56.048 0.006 0.000 1.023 463 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 463 H HN 0.000 nan 8.280 nan 0.000 0.496