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 2gcj_1_A DATA FIRST_RESID 238 DATA SEQUENCE AGDAIVSFQD VFFTTPRGRY DIDIYKNSIR LRGKTYEYKL QHRQIQRIVS DATA SEQUENCE LPKADDIHHL LVLAIEPPLR KGQTTYPFLV LQFQKDEETE VQLNLEDEDY DATA SEQUENCE EENYKDKLKK QYDAKTHIVL SHVLKGLTDR RVIVPGEYKS KYDQCAVSCS DATA SEQUENCE FKANEGYLYP LDNAFFFLTK PTLYIPFSDV SMVNISRXXX XXXXXRTFDL DATA SEQUENCE EVVLRSNRGS TTFANISKEE QQLLEQFLKS KNLRVKN 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 238 A HA 0.000 nan 4.320 nan 0.000 0.244 238 A C 0.000 177.621 177.584 0.061 0.000 1.274 238 A CA 0.000 52.086 52.037 0.082 0.000 0.836 238 A CB 0.000 19.023 19.000 0.038 0.000 0.831 239 G N 1.570 110.424 108.800 0.091 0.000 2.701 239 G HA2 -0.145 3.816 3.960 0.002 0.000 0.215 239 G HA3 -0.145 3.816 3.960 0.002 0.000 0.215 239 G C 0.668 175.611 174.900 0.071 0.000 1.297 239 G CA 1.519 46.663 45.100 0.072 0.000 0.807 239 G HN 0.704 nan 8.290 nan 0.000 0.608 240 D N 0.878 121.358 120.400 0.133 0.000 2.706 240 D HA 0.531 5.172 4.640 0.002 0.000 0.236 240 D C 0.745 177.095 176.300 0.084 0.000 1.231 240 D CA -0.049 54.025 54.000 0.124 0.000 0.828 240 D CB -0.219 40.670 40.800 0.149 0.000 1.015 240 D HN 0.380 nan 8.370 nan 0.000 0.484 241 A N 0.334 123.090 122.820 -0.108 0.000 2.531 241 A HA 0.131 4.452 4.320 0.002 0.000 0.236 241 A C 1.395 178.808 177.584 -0.284 0.000 1.062 241 A CA -0.301 51.434 52.037 -0.504 0.000 0.760 241 A CB 0.068 18.854 19.000 -0.356 0.000 0.995 241 A HN 0.381 nan 8.150 nan 0.000 0.501 242 I N 1.156 121.533 120.570 -0.321 0.000 2.252 242 I HA -0.044 4.127 4.170 0.002 0.000 0.245 242 I C 0.592 176.615 176.117 -0.157 0.000 1.102 242 I CA 1.523 62.714 61.300 -0.182 0.000 1.385 242 I CB 0.105 37.991 38.000 -0.190 0.000 1.064 242 I HN 0.446 nan 8.210 nan 0.000 0.414 243 V N -0.915 118.890 119.914 -0.181 0.000 3.023 243 V HA 0.353 4.474 4.120 0.002 0.000 0.294 243 V C -1.397 174.590 176.094 -0.178 0.000 1.324 243 V CA -0.455 61.737 62.300 -0.180 0.000 0.979 243 V CB 2.331 34.061 31.823 -0.156 0.000 1.093 243 V HN -0.023 nan 8.190 nan 0.000 0.434 244 S N 5.677 121.235 115.700 -0.236 0.000 2.519 244 S HA 0.738 5.209 4.470 0.002 0.000 0.309 244 S C -1.118 173.340 174.600 -0.237 0.000 1.100 244 S CA -0.228 57.896 58.200 -0.126 0.000 1.059 244 S CB 1.229 64.392 63.200 -0.061 0.000 1.008 244 S HN 0.537 nan 8.310 nan 0.000 0.478 245 F N 2.395 122.386 119.950 0.068 0.000 2.334 245 F HA 0.363 4.891 4.527 0.001 0.000 0.367 245 F C 0.746 176.626 175.800 0.134 0.000 1.115 245 F CA -0.652 57.412 58.000 0.106 0.000 1.116 245 F CB 0.914 40.002 39.000 0.147 0.000 1.230 245 F HN 0.423 nan 8.300 nan 0.000 0.484 246 Q N 1.775 121.707 119.800 0.220 0.000 2.286 246 Q HA 0.213 4.554 4.340 0.002 0.000 0.257 246 Q C -0.219 175.897 176.000 0.193 0.000 0.941 246 Q CA 0.005 55.907 55.803 0.165 0.000 0.912 246 Q CB 0.616 29.408 28.738 0.091 0.000 1.192 246 Q HN 0.580 nan 8.270 nan 0.000 0.410 247 D N 1.131 121.638 120.400 0.177 0.000 2.737 247 D HA -0.144 4.497 4.640 0.002 0.000 0.243 247 D C -1.480 174.942 176.300 0.204 0.000 1.109 247 D CA 0.253 54.343 54.000 0.150 0.000 0.702 247 D CB -0.692 40.166 40.800 0.097 0.000 1.068 247 D HN 0.211 nan 8.370 nan 0.000 0.432 248 V N 1.709 121.796 119.914 0.289 0.000 2.546 248 V HA 0.362 4.483 4.120 0.002 0.000 0.284 248 V C 0.684 177.016 176.094 0.397 0.000 1.050 248 V CA -0.702 61.768 62.300 0.282 0.000 0.981 248 V CB 1.139 33.167 31.823 0.342 0.000 0.990 248 V HN 0.236 nan 8.190 nan 0.000 0.474 249 F N 5.905 125.847 119.950 -0.013 0.000 2.421 249 F HA 0.560 5.088 4.527 0.002 0.000 0.358 249 F C -0.490 175.306 175.800 -0.006 0.000 1.115 249 F CA -1.561 56.454 58.000 0.025 0.000 1.160 249 F CB 0.171 39.124 39.000 -0.078 0.000 1.123 249 F HN 0.276 nan 8.300 nan 0.000 0.508 250 F N 3.513 123.366 119.950 -0.162 0.000 2.421 250 F HA 0.282 4.809 4.527 0.001 0.000 0.337 250 F C 1.440 176.856 175.800 -0.640 0.000 1.105 250 F CA -0.361 57.424 58.000 -0.358 0.000 1.049 250 F CB 1.835 40.750 39.000 -0.142 0.000 1.139 250 F HN 0.516 nan 8.300 nan 0.000 0.479 251 T N -2.822 111.438 114.554 -0.491 0.000 3.039 251 T HA 0.126 4.477 4.350 0.002 0.000 0.250 251 T C 0.583 175.157 174.700 -0.209 0.000 1.052 251 T CA 0.305 62.148 62.100 -0.429 0.000 1.125 251 T CB -0.034 68.564 68.868 -0.450 0.000 0.908 251 T HN 0.411 nan 8.240 nan 0.000 0.473 252 T N 4.174 118.616 114.554 -0.186 0.000 2.809 252 T HA 0.543 4.894 4.350 0.002 0.000 0.284 252 T C -3.014 171.554 174.700 -0.219 0.000 0.992 252 T CA -1.411 60.547 62.100 -0.236 0.000 0.957 252 T CB 2.044 70.812 68.868 -0.166 0.000 0.942 252 T HN 0.037 nan 8.240 nan 0.000 0.439 253 P HA 0.300 nan 4.420 nan 0.000 0.275 253 P C -0.413 176.832 177.300 -0.092 0.000 1.227 253 P CA -0.733 62.051 63.100 -0.526 0.000 0.781 253 P CB 0.436 31.739 31.700 -0.661 0.000 0.906 254 R N 2.011 122.498 120.500 -0.022 0.000 2.549 254 R HA 0.408 4.749 4.340 0.002 0.000 0.336 254 R C 1.012 177.468 176.300 0.261 0.000 0.891 254 R CA 0.877 57.044 56.100 0.113 0.000 1.102 254 R CB -0.926 29.444 30.300 0.118 0.000 0.899 254 R HN 0.802 nan 8.270 nan 0.000 0.407 255 G N 1.837 110.884 108.800 0.412 0.000 2.313 255 G HA2 0.172 4.133 3.960 0.002 0.000 0.296 255 G HA3 0.172 4.133 3.960 0.002 0.000 0.296 255 G C -1.511 173.650 174.900 0.435 0.000 1.356 255 G CA -1.143 44.177 45.100 0.367 0.000 0.833 255 G HN 0.417 nan 8.290 nan 0.000 0.552 256 R N -0.113 120.398 120.500 0.018 0.000 2.343 256 R HA 0.575 4.916 4.340 0.002 0.000 0.320 256 R C -1.604 174.527 176.300 -0.281 0.000 0.956 256 R CA -0.567 55.577 56.100 0.073 0.000 0.836 256 R CB 1.700 32.015 30.300 0.025 0.000 1.151 256 R HN 0.492 nan 8.270 nan 0.000 0.450 257 Y N 0.262 120.619 120.300 0.094 0.000 2.442 257 Y HA 0.192 4.744 4.550 0.002 0.000 0.344 257 Y C -0.142 175.827 175.900 0.115 0.000 0.976 257 Y CA -1.277 56.830 58.100 0.012 0.000 1.040 257 Y CB 1.710 40.030 38.460 -0.235 0.000 1.228 257 Y HN 0.488 nan 8.280 nan 0.000 0.451 258 D N 2.790 123.320 120.400 0.216 0.000 2.425 258 D HA 0.272 4.913 4.640 0.002 0.000 0.247 258 D C -0.520 175.941 176.300 0.269 0.000 1.147 258 D CA 0.466 54.598 54.000 0.220 0.000 0.879 258 D CB 0.584 41.469 40.800 0.142 0.000 1.179 258 D HN 0.318 nan 8.370 nan 0.000 0.456 259 I N 2.972 123.733 120.570 0.319 0.000 2.328 259 I HA 0.211 4.382 4.170 0.002 0.000 0.287 259 I C -0.325 175.959 176.117 0.278 0.000 1.012 259 I CA -0.672 60.819 61.300 0.319 0.000 1.195 259 I CB 0.910 39.130 38.000 0.368 0.000 1.350 259 I HN 0.090 nan 8.210 nan 0.000 0.464 260 D N 8.187 128.711 120.400 0.207 0.000 2.280 260 D HA 0.485 5.126 4.640 0.002 0.000 0.236 260 D C -0.219 176.111 176.300 0.050 0.000 1.082 260 D CA -0.197 53.855 54.000 0.087 0.000 0.834 260 D CB 2.707 43.563 40.800 0.093 0.000 1.100 260 D HN 0.303 nan 8.370 nan 0.000 0.486 261 I N 2.356 122.881 120.570 -0.076 0.000 2.377 261 I HA 0.263 4.434 4.170 0.002 0.000 0.293 261 I C -0.386 175.563 176.117 -0.279 0.000 0.987 261 I CA -0.611 60.697 61.300 0.014 0.000 1.185 261 I CB 0.718 38.800 38.000 0.136 0.000 1.341 261 I HN 0.243 nan 8.210 nan 0.000 0.455 262 Y N 3.275 123.658 120.300 0.139 0.000 2.730 262 Y HA 0.326 4.878 4.550 0.003 0.000 0.325 262 Y C 1.314 177.310 175.900 0.159 0.000 1.132 262 Y CA -0.980 57.171 58.100 0.086 0.000 1.206 262 Y CB 0.790 39.264 38.460 0.023 0.000 1.390 262 Y HN 0.450 nan 8.280 nan 0.000 0.555 263 K N -0.297 120.298 120.400 0.326 0.000 2.057 263 K HA -0.067 4.254 4.320 0.002 0.000 0.207 263 K C 0.171 176.960 176.600 0.316 0.000 1.049 263 K CA 2.091 58.599 56.287 0.369 0.000 0.931 263 K CB -0.040 32.690 32.500 0.383 0.000 0.714 263 K HN 0.435 nan 8.250 nan 0.000 0.440 264 N N 0.315 119.001 118.700 -0.025 0.000 2.170 264 N HA 0.076 4.817 4.740 0.002 0.000 0.222 264 N C -0.714 174.382 175.510 -0.689 0.000 1.218 264 N CA 0.325 53.243 53.050 -0.220 0.000 0.889 264 N CB 1.411 39.882 38.487 -0.027 0.000 1.083 264 N HN 0.342 nan 8.380 nan 0.000 0.520 265 S N -0.596 114.519 115.700 -0.975 0.000 2.611 265 S HA 0.632 5.103 4.470 0.002 0.000 0.268 265 S C -1.115 173.414 174.600 -0.118 0.000 1.156 265 S CA -0.818 57.083 58.200 -0.499 0.000 0.817 265 S CB 1.727 64.823 63.200 -0.173 0.000 1.122 265 S HN -0.015 nan 8.310 nan 0.000 0.466 266 I N 0.737 121.380 120.570 0.121 0.000 2.647 266 I HA 0.559 4.730 4.170 0.002 0.000 0.295 266 I C -0.292 175.962 176.117 0.229 0.000 1.078 266 I CA -0.649 60.813 61.300 0.269 0.000 1.048 266 I CB 2.305 40.472 38.000 0.278 0.000 1.239 266 I HN 0.680 nan 8.210 nan 0.000 0.421 267 R N 6.617 127.286 120.500 0.281 0.000 2.343 267 R HA 0.615 4.956 4.340 0.002 0.000 0.320 267 R C -1.532 174.886 176.300 0.195 0.000 0.956 267 R CA -0.601 55.628 56.100 0.216 0.000 0.836 267 R CB 0.977 31.416 30.300 0.231 0.000 1.151 267 R HN 0.589 nan 8.270 nan 0.000 0.450 268 L N 4.808 126.125 121.223 0.156 0.000 2.292 268 L HA 0.520 4.861 4.340 0.002 0.000 0.284 268 L C 0.253 177.222 176.870 0.165 0.000 1.065 268 L CA -0.580 54.336 54.840 0.126 0.000 0.806 268 L CB 1.307 43.324 42.059 -0.071 0.000 1.175 268 L HN 0.528 nan 8.230 nan 0.000 0.431 269 R N 1.959 122.600 120.500 0.235 0.000 2.472 269 R HA 0.426 4.767 4.340 0.002 0.000 0.294 269 R C 0.032 176.365 176.300 0.055 0.000 1.243 269 R CA -0.327 55.850 56.100 0.127 0.000 1.023 269 R CB 1.849 32.202 30.300 0.088 0.000 1.157 269 R HN 0.856 nan 8.270 nan 0.000 0.530 270 G N 0.561 109.330 108.800 -0.051 0.000 2.537 270 G HA2 0.069 4.030 3.960 0.002 0.000 0.297 270 G HA3 0.069 4.030 3.960 0.002 0.000 0.297 270 G C 0.323 175.099 174.900 -0.207 0.000 1.310 270 G CA -0.453 44.403 45.100 -0.407 0.000 1.027 270 G HN 0.448 nan 8.290 nan 0.000 0.505 271 K N -1.722 118.551 120.400 -0.210 0.000 2.217 271 K HA -0.004 4.317 4.320 0.002 0.000 0.202 271 K C 1.759 178.282 176.600 -0.129 0.000 1.051 271 K CA 1.629 57.837 56.287 -0.131 0.000 0.952 271 K CB 0.068 32.503 32.500 -0.108 0.000 0.736 271 K HN 0.427 nan 8.250 nan 0.000 0.453 272 T N -1.182 113.293 114.554 -0.133 0.000 2.964 272 T HA 0.164 4.515 4.350 0.002 0.000 0.249 272 T C -0.700 173.728 174.700 -0.453 0.000 1.000 272 T CA 0.077 62.029 62.100 -0.247 0.000 0.992 272 T CB 0.247 69.012 68.868 -0.171 0.000 1.087 272 T HN -0.005 nan 8.240 nan 0.000 0.489 273 Y N 1.082 121.310 120.300 -0.120 0.000 2.524 273 Y HA 0.598 5.149 4.550 0.001 0.000 0.347 273 Y C -0.378 175.293 175.900 -0.383 0.000 1.005 273 Y CA -1.290 56.672 58.100 -0.231 0.000 1.025 273 Y CB 1.739 40.090 38.460 -0.183 0.000 1.275 273 Y HN -0.059 nan 8.280 nan 0.000 0.460 274 E N 2.020 122.010 120.200 -0.351 0.000 2.272 274 E HA 0.467 4.818 4.350 0.002 0.000 0.269 274 E C -1.909 174.395 176.600 -0.493 0.000 0.877 274 E CA -1.005 55.190 56.400 -0.342 0.000 0.755 274 E CB 2.374 32.005 29.700 -0.113 0.000 1.192 274 E HN 0.488 nan 8.360 nan 0.000 0.422 275 Y N 0.688 121.043 120.300 0.093 0.000 2.391 275 Y HA 0.389 4.939 4.550 0.001 0.000 0.341 275 Y C 0.160 176.084 175.900 0.041 0.000 0.965 275 Y CA -1.109 57.023 58.100 0.052 0.000 1.067 275 Y CB 1.639 40.106 38.460 0.012 0.000 1.199 275 Y HN 0.182 nan 8.280 nan 0.000 0.450 276 K N 2.319 122.819 120.400 0.167 0.000 2.098 276 K HA 0.638 4.959 4.320 0.002 0.000 0.261 276 K C -1.683 174.974 176.600 0.094 0.000 0.987 276 K CA -0.795 55.552 56.287 0.100 0.000 0.916 276 K CB 1.033 33.557 32.500 0.040 0.000 1.039 276 K HN 0.668 nan 8.250 nan 0.000 0.455 277 L N 4.359 125.625 121.223 0.072 0.000 2.573 277 L HA 0.129 4.470 4.340 0.002 0.000 0.260 277 L C -1.143 175.748 176.870 0.036 0.000 0.997 277 L CA -0.421 54.462 54.840 0.071 0.000 0.890 277 L CB 1.650 43.776 42.059 0.111 0.000 1.179 277 L HN 0.563 nan 8.230 nan 0.000 0.439 278 Q N 2.978 122.784 119.800 0.010 0.000 2.478 278 Q HA -0.088 4.253 4.340 0.002 0.000 0.323 278 Q C 1.174 177.219 176.000 0.075 0.000 1.087 278 Q CA 0.689 56.489 55.803 -0.004 0.000 1.056 278 Q CB 0.010 28.754 28.738 0.010 0.000 1.018 278 Q HN 0.646 nan 8.270 nan 0.000 0.387 279 H N 2.587 121.693 119.070 0.060 0.000 2.368 279 H HA -0.259 4.298 4.556 0.002 0.000 0.292 279 H C 1.970 177.316 175.328 0.030 0.000 1.117 279 H CA 1.897 57.976 56.048 0.052 0.000 1.231 279 H CB 0.216 30.016 29.762 0.064 0.000 1.359 279 H HN 0.626 nan 8.280 nan 0.000 0.490 280 R N 1.361 121.951 120.500 0.150 0.000 2.285 280 R HA -0.102 4.239 4.340 0.002 0.000 0.213 280 R C 1.422 177.750 176.300 0.047 0.000 1.068 280 R CA 1.214 57.362 56.100 0.080 0.000 1.004 280 R CB -0.132 30.203 30.300 0.058 0.000 0.873 280 R HN 0.484 nan 8.270 nan 0.000 0.467 281 Q N 0.763 120.592 119.800 0.049 0.000 2.435 281 Q HA 0.149 4.490 4.340 0.002 0.000 0.207 281 Q C 0.193 176.198 176.000 0.008 0.000 0.956 281 Q CA 0.384 56.199 55.803 0.020 0.000 0.917 281 Q CB 0.213 28.963 28.738 0.020 0.000 0.997 281 Q HN 0.420 nan 8.270 nan 0.000 0.497 282 I N 1.921 122.506 120.570 0.026 0.000 2.322 282 I HA -0.022 4.149 4.170 0.002 0.000 0.292 282 I C 0.907 177.012 176.117 -0.019 0.000 1.060 282 I CA -0.192 61.110 61.300 0.004 0.000 1.309 282 I CB 1.003 39.015 38.000 0.020 0.000 1.415 282 I HN 0.132 nan 8.210 nan 0.000 0.492 283 Q N 5.450 125.222 119.800 -0.046 0.000 2.324 283 Q HA 0.233 4.574 4.340 0.002 0.000 0.207 283 Q C 0.353 176.306 176.000 -0.077 0.000 0.928 283 Q CA 0.738 56.507 55.803 -0.056 0.000 0.890 283 Q CB 0.589 29.285 28.738 -0.069 0.000 1.001 283 Q HN 0.551 nan 8.270 nan 0.000 0.517 284 R N 0.351 120.787 120.500 -0.106 0.000 2.725 284 R HA 0.598 4.939 4.340 0.002 0.000 0.277 284 R C -0.526 175.701 176.300 -0.121 0.000 0.987 284 R CA -0.516 55.496 56.100 -0.147 0.000 0.901 284 R CB 1.877 32.000 30.300 -0.294 0.000 1.207 284 R HN -0.001 nan 8.270 nan 0.000 0.463 285 I N 1.812 122.307 120.570 -0.125 0.000 2.436 285 I HA 0.441 4.612 4.170 0.002 0.000 0.289 285 I C -0.337 175.685 176.117 -0.159 0.000 1.010 285 I CA -1.205 60.023 61.300 -0.119 0.000 1.098 285 I CB 2.161 40.105 38.000 -0.093 0.000 1.266 285 I HN 0.085 nan 8.210 nan 0.000 0.434 286 V N 4.006 123.799 119.914 -0.202 0.000 2.540 286 V HA 0.441 4.562 4.120 0.002 0.000 0.302 286 V C -0.137 175.824 176.094 -0.223 0.000 1.035 286 V CA -0.544 61.585 62.300 -0.286 0.000 0.873 286 V CB 1.887 33.375 31.823 -0.558 0.000 0.992 286 V HN 0.799 nan 8.190 nan 0.000 0.428 287 S N 5.413 121.017 115.700 -0.161 0.000 2.552 287 S HA 0.853 5.324 4.470 0.002 0.000 0.314 287 S C -1.121 173.410 174.600 -0.115 0.000 1.099 287 S CA -0.417 57.763 58.200 -0.032 0.000 1.070 287 S CB 0.400 63.672 63.200 0.120 0.000 0.998 287 S HN 0.599 nan 8.310 nan 0.000 0.474 288 L N 5.170 126.136 121.223 -0.428 0.000 2.445 288 L HA 0.560 4.901 4.340 0.002 0.000 0.262 288 L C -2.584 173.647 176.870 -1.066 0.000 0.974 288 L CA -2.497 52.016 54.840 -0.544 0.000 0.822 288 L CB 2.755 44.521 42.059 -0.488 0.000 1.339 288 L HN 0.435 nan 8.230 nan 0.000 0.409 289 P HA 0.100 nan 4.420 nan 0.000 0.271 289 P C -1.168 176.055 177.300 -0.128 0.000 1.218 289 P CA -0.349 62.557 63.100 -0.323 0.000 0.780 289 P CB 0.629 32.298 31.700 -0.051 0.000 0.901 290 K N 1.987 122.333 120.400 -0.090 0.000 2.258 290 K HA 0.433 4.754 4.320 0.002 0.000 0.284 290 K C 0.045 176.587 176.600 -0.097 0.000 1.051 290 K CA -0.598 55.666 56.287 -0.038 0.000 0.923 290 K CB 0.362 32.855 32.500 -0.012 0.000 1.046 290 K HN 0.452 nan 8.250 nan 0.000 0.474 291 A N 4.365 127.049 122.820 -0.227 0.000 3.017 291 A HA 0.003 4.324 4.320 0.002 0.000 0.283 291 A C 0.309 177.658 177.584 -0.392 0.000 1.892 291 A CA 0.833 52.601 52.037 -0.449 0.000 1.469 291 A CB -0.628 17.791 19.000 -0.968 0.000 0.999 291 A HN 0.976 nan 8.150 nan 0.000 0.605 292 D N -0.376 119.915 120.400 -0.182 0.000 1.675 292 D HA -0.100 4.541 4.640 0.002 0.000 0.756 292 D C 0.412 176.682 176.300 -0.051 0.000 0.603 292 D CA 0.594 54.542 54.000 -0.086 0.000 1.278 292 D CB -0.397 40.387 40.800 -0.028 0.000 1.227 292 D HN 0.208 nan 8.370 nan 0.000 0.412 293 D N -0.504 119.864 120.400 -0.055 0.000 2.978 293 D HA -0.218 4.423 4.640 0.002 0.000 0.205 293 D C 1.027 177.305 176.300 -0.036 0.000 1.093 293 D CA 1.453 55.430 54.000 -0.038 0.000 1.006 293 D CB -1.167 39.610 40.800 -0.038 0.000 1.116 293 D HN 0.632 nan 8.370 nan 0.000 0.419 294 I N -1.859 118.679 120.570 -0.054 0.000 3.194 294 I HA 0.188 4.359 4.170 0.002 0.000 0.271 294 I C 0.778 176.780 176.117 -0.192 0.000 1.150 294 I CA 0.401 61.613 61.300 -0.146 0.000 1.440 294 I CB 0.230 38.089 38.000 -0.235 0.000 1.276 294 I HN -0.050 nan 8.210 nan 0.000 0.457 295 H N -0.336 118.752 119.070 0.031 0.000 2.508 295 H HA 0.538 5.095 4.556 0.002 0.000 0.344 295 H C -1.190 174.163 175.328 0.042 0.000 1.192 295 H CA -0.297 55.783 56.048 0.053 0.000 1.290 295 H CB 0.879 30.660 29.762 0.032 0.000 1.571 295 H HN 0.296 nan 8.280 nan 0.000 0.555 296 H N 0.675 119.803 119.070 0.095 0.000 2.589 296 H HA 0.378 4.935 4.556 0.001 0.000 0.351 296 H C -1.284 174.017 175.328 -0.044 0.000 1.074 296 H CA -0.699 55.287 56.048 -0.104 0.000 1.203 296 H CB 0.739 30.220 29.762 -0.467 0.000 1.558 296 H HN 0.312 nan 8.280 nan 0.000 0.522 297 L N 5.865 126.920 121.223 -0.280 0.000 2.325 297 L HA 0.372 4.713 4.340 0.002 0.000 0.279 297 L C -0.524 176.317 176.870 -0.048 0.000 1.054 297 L CA -0.818 53.939 54.840 -0.138 0.000 0.804 297 L CB 1.433 43.343 42.059 -0.249 0.000 1.200 297 L HN 0.505 nan 8.230 nan 0.000 0.436 298 L N 3.019 124.263 121.223 0.034 0.000 2.334 298 L HA 0.663 5.004 4.340 0.002 0.000 0.276 298 L C -0.698 176.100 176.870 -0.121 0.000 1.014 298 L CA -0.784 54.038 54.840 -0.029 0.000 0.815 298 L CB 2.310 44.398 42.059 0.048 0.000 1.268 298 L HN 0.272 nan 8.230 nan 0.000 0.428 299 V N 4.188 124.027 119.914 -0.124 0.000 2.623 299 V HA 0.428 4.549 4.120 0.002 0.000 0.304 299 V C -0.392 175.687 176.094 -0.025 0.000 1.054 299 V CA -0.474 61.784 62.300 -0.069 0.000 0.882 299 V CB 2.171 33.982 31.823 -0.021 0.000 1.002 299 V HN 0.494 nan 8.190 nan 0.000 0.424 300 L N 3.996 125.243 121.223 0.040 0.000 2.305 300 L HA 0.807 5.148 4.340 0.002 0.000 0.284 300 L C 0.491 177.432 176.870 0.119 0.000 1.013 300 L CA -0.676 54.188 54.840 0.041 0.000 0.819 300 L CB 1.718 43.789 42.059 0.020 0.000 1.227 300 L HN 0.717 nan 8.230 nan 0.000 0.417 301 A N 5.229 128.084 122.820 0.058 0.000 2.409 301 A HA 0.631 4.952 4.320 0.002 0.000 0.262 301 A C -0.289 177.219 177.584 -0.126 0.000 1.113 301 A CA -0.210 51.783 52.037 -0.073 0.000 0.790 301 A CB 0.182 19.115 19.000 -0.112 0.000 1.046 301 A HN 0.515 nan 8.150 nan 0.000 0.496 302 I N 2.257 122.706 120.570 -0.202 0.000 2.410 302 I HA 0.432 4.603 4.170 0.002 0.000 0.286 302 I C -0.120 175.916 176.117 -0.136 0.000 1.009 302 I CA -0.185 61.042 61.300 -0.122 0.000 1.111 302 I CB 1.148 39.099 38.000 -0.082 0.000 1.262 302 I HN 0.850 nan 8.210 nan 0.000 0.443 303 E N 7.893 128.040 120.200 -0.088 0.000 2.281 303 E HA 0.521 4.872 4.350 0.002 0.000 0.266 303 E C -2.646 173.930 176.600 -0.039 0.000 0.893 303 E CA -1.673 54.684 56.400 -0.072 0.000 0.798 303 E CB 2.538 32.194 29.700 -0.073 0.000 1.245 303 E HN 0.251 nan 8.360 nan 0.000 0.410 304 P HA 0.208 nan 4.420 nan 0.000 0.272 304 P C -2.643 174.622 177.300 -0.058 0.000 1.230 304 P CA -1.275 61.798 63.100 -0.044 0.000 0.788 304 P CB 0.079 31.761 31.700 -0.031 0.000 0.949 305 P HA 0.189 nan 4.420 nan 0.000 0.277 305 P C -0.384 176.870 177.300 -0.077 0.000 1.240 305 P CA -0.413 62.636 63.100 -0.085 0.000 0.798 305 P CB 0.448 32.088 31.700 -0.100 0.000 0.979 306 L N 2.727 123.904 121.223 -0.078 0.000 2.456 306 L HA 0.172 4.513 4.340 0.002 0.000 0.272 306 L C 0.433 177.212 176.870 -0.152 0.000 1.189 306 L CA 0.128 54.889 54.840 -0.133 0.000 0.846 306 L CB 0.196 42.129 42.059 -0.210 0.000 1.111 306 L HN 0.288 nan 8.230 nan 0.000 0.475 307 R N 4.310 124.705 120.500 -0.175 0.000 2.494 307 R HA 0.406 4.747 4.340 0.002 0.000 0.305 307 R C -1.027 175.209 176.300 -0.107 0.000 0.959 307 R CA -0.826 55.196 56.100 -0.130 0.000 0.864 307 R CB 1.522 31.794 30.300 -0.047 0.000 1.159 307 R HN 0.572 nan 8.270 nan 0.000 0.446 308 K N 0.211 120.550 120.400 -0.102 0.000 3.072 308 K HA 0.256 4.577 4.320 0.002 0.000 0.216 308 K C -0.383 176.168 176.600 -0.081 0.000 1.253 308 K CA -0.516 55.737 56.287 -0.056 0.000 0.891 308 K CB 0.784 33.212 32.500 -0.119 0.000 1.224 308 K HN 0.647 nan 8.250 nan 0.000 0.570 309 G N 1.083 109.872 108.800 -0.019 0.000 2.826 309 G HA2 -0.120 3.841 3.960 0.002 0.000 0.197 309 G HA3 -0.120 3.841 3.960 0.002 0.000 0.197 309 G C 0.854 175.736 174.900 -0.028 0.000 1.072 309 G CA -0.040 45.070 45.100 0.017 0.000 0.733 309 G HN 0.471 nan 8.290 nan 0.000 0.674 310 Q N 1.039 120.821 119.800 -0.030 0.000 2.373 310 Q HA 0.080 4.421 4.340 0.002 0.000 0.206 310 Q C 0.044 175.983 176.000 -0.100 0.000 0.942 310 Q CA 0.507 56.282 55.803 -0.047 0.000 0.953 310 Q CB -0.200 28.525 28.738 -0.021 0.000 1.022 310 Q HN 0.257 nan 8.270 nan 0.000 0.502 311 T N 0.276 114.728 114.554 -0.170 0.000 2.887 311 T HA 0.418 4.769 4.350 0.002 0.000 0.288 311 T C -1.125 173.314 174.700 -0.436 0.000 1.021 311 T CA -0.284 61.632 62.100 -0.307 0.000 1.000 311 T CB 2.000 70.635 68.868 -0.388 0.000 1.034 311 T HN 0.045 nan 8.240 nan 0.000 0.467 312 T N 4.190 118.475 114.554 -0.449 0.000 2.779 312 T HA 0.530 4.881 4.350 0.002 0.000 0.280 312 T C -1.467 172.951 174.700 -0.469 0.000 0.987 312 T CA -0.199 61.675 62.100 -0.377 0.000 0.966 312 T CB 0.168 68.918 68.868 -0.196 0.000 0.933 312 T HN 0.477 nan 8.240 nan 0.000 0.442 313 Y N 5.289 125.521 120.300 -0.113 0.000 2.417 313 Y HA 0.308 4.859 4.550 0.001 0.000 0.336 313 Y C -1.556 174.264 175.900 -0.132 0.000 0.961 313 Y CA -2.661 55.380 58.100 -0.099 0.000 1.215 313 Y CB 1.364 39.752 38.460 -0.120 0.000 1.120 313 Y HN 0.463 nan 8.280 nan 0.000 0.499 314 P HA 0.035 nan 4.420 nan 0.000 0.245 314 P C -0.561 176.417 177.300 -0.537 0.000 1.206 314 P CA 0.698 63.625 63.100 -0.290 0.000 0.781 314 P CB 0.375 31.846 31.700 -0.381 0.000 0.994 315 F N -0.167 119.822 119.950 0.066 0.000 2.561 315 F HA 0.404 4.933 4.527 0.004 0.000 0.313 315 F C 0.149 175.948 175.800 -0.002 0.000 1.126 315 F CA -1.161 56.857 58.000 0.030 0.000 0.918 315 F CB 2.001 41.021 39.000 0.033 0.000 1.199 315 F HN -0.395 nan 8.300 nan 0.000 0.444 316 L N 4.070 125.396 121.223 0.173 0.000 2.317 316 L HA 0.703 5.044 4.340 0.002 0.000 0.281 316 L C -0.873 175.989 176.870 -0.014 0.000 1.024 316 L CA -1.129 53.761 54.840 0.083 0.000 0.810 316 L CB 1.738 43.894 42.059 0.161 0.000 1.240 316 L HN 0.283 nan 8.230 nan 0.000 0.427 317 V N 4.624 124.461 119.914 -0.128 0.000 2.350 317 V HA 0.326 4.447 4.120 0.002 0.000 0.285 317 V C -0.262 175.510 176.094 -0.537 0.000 1.014 317 V CA -0.450 61.694 62.300 -0.260 0.000 0.831 317 V CB 1.582 33.278 31.823 -0.212 0.000 1.000 317 V HN 0.411 nan 8.190 nan 0.000 0.433 318 L N 4.929 125.776 121.223 -0.626 0.000 2.257 318 L HA 0.528 4.869 4.340 0.002 0.000 0.290 318 L C 0.070 176.593 176.870 -0.578 0.000 1.044 318 L CA 0.385 54.719 54.840 -0.842 0.000 0.810 318 L CB 1.127 42.753 42.059 -0.722 0.000 1.193 318 L HN 0.648 nan 8.230 nan 0.000 0.425 319 Q N 2.747 122.125 119.800 -0.704 0.000 2.282 319 Q HA 0.678 5.019 4.340 0.002 0.000 0.260 319 Q C -1.619 174.057 176.000 -0.540 0.000 0.964 319 Q CA -0.475 55.044 55.803 -0.473 0.000 0.880 319 Q CB 1.264 29.700 28.738 -0.502 0.000 1.286 319 Q HN 0.469 nan 8.270 nan 0.000 0.445 320 F N 0.811 120.818 119.950 0.095 0.000 2.588 320 F HA 0.302 4.829 4.527 0.001 0.000 0.314 320 F C -0.189 175.816 175.800 0.341 0.000 1.069 320 F CA -1.058 57.068 58.000 0.209 0.000 0.931 320 F CB 1.859 40.954 39.000 0.158 0.000 1.260 320 F HN 0.443 nan 8.300 nan 0.000 0.465 321 Q N 2.151 122.230 119.800 0.465 0.000 2.286 321 Q HA 0.017 4.358 4.340 0.002 0.000 0.290 321 Q C 1.260 177.391 176.000 0.218 0.000 1.049 321 Q CA 0.158 56.087 55.803 0.211 0.000 0.923 321 Q CB 0.821 29.636 28.738 0.128 0.000 1.183 321 Q HN 0.633 nan 8.270 nan 0.000 0.383 322 K N 2.106 122.584 120.400 0.130 0.000 2.160 322 K HA -0.220 4.101 4.320 0.002 0.000 0.206 322 K C 0.059 176.748 176.600 0.148 0.000 1.047 322 K CA 1.782 58.152 56.287 0.139 0.000 0.930 322 K CB 0.203 32.758 32.500 0.091 0.000 0.720 322 K HN 0.517 nan 8.250 nan 0.000 0.450 323 D N 1.379 121.836 120.400 0.095 0.000 2.379 323 D HA -0.040 4.601 4.640 0.002 0.000 0.208 323 D C 0.070 176.405 176.300 0.060 0.000 1.065 323 D CA 0.047 54.084 54.000 0.062 0.000 0.848 323 D CB 0.243 41.064 40.800 0.034 0.000 0.949 323 D HN 0.501 nan 8.370 nan 0.000 0.509 324 E N 1.903 122.163 120.200 0.099 0.000 2.442 324 E HA 0.020 4.371 4.350 0.002 0.000 0.262 324 E C -0.461 176.176 176.600 0.062 0.000 1.004 324 E CA 0.461 56.922 56.400 0.103 0.000 0.928 324 E CB 0.851 30.654 29.700 0.172 0.000 0.937 324 E HN 0.020 nan 8.360 nan 0.000 0.446 325 E N 1.564 121.793 120.200 0.048 0.000 2.336 325 E HA 0.402 4.753 4.350 0.002 0.000 0.267 325 E C -1.119 175.506 176.600 0.041 0.000 0.906 325 E CA -0.981 55.429 56.400 0.016 0.000 0.781 325 E CB 2.185 31.886 29.700 0.002 0.000 1.261 325 E HN 0.714 nan 8.360 nan 0.000 0.436 326 T N -1.520 113.053 114.554 0.032 0.000 2.952 326 T HA 0.300 4.651 4.350 0.002 0.000 0.305 326 T C -0.783 173.933 174.700 0.026 0.000 1.064 326 T CA -0.981 61.146 62.100 0.045 0.000 1.008 326 T CB 1.756 70.679 68.868 0.091 0.000 1.078 326 T HN 0.382 nan 8.240 nan 0.000 0.459 327 E N 2.159 122.365 120.200 0.010 0.000 2.146 327 E HA 0.541 4.892 4.350 0.002 0.000 0.282 327 E C -1.488 175.102 176.600 -0.017 0.000 0.989 327 E CA -0.775 55.628 56.400 0.004 0.000 0.799 327 E CB 1.603 31.298 29.700 -0.008 0.000 1.088 327 E HN 0.572 nan 8.360 nan 0.000 0.397 328 V N 5.070 124.985 119.914 0.002 0.000 2.733 328 V HA 0.232 4.353 4.120 0.002 0.000 0.306 328 V C -1.190 174.906 176.094 0.003 0.000 1.084 328 V CA -0.616 61.657 62.300 -0.045 0.000 0.905 328 V CB 2.120 33.839 31.823 -0.174 0.000 1.010 328 V HN 0.718 nan 8.190 nan 0.000 0.424 329 Q N 5.545 125.320 119.800 -0.042 0.000 2.256 329 Q HA 0.498 4.839 4.340 0.002 0.000 0.254 329 Q C -0.716 175.256 176.000 -0.048 0.000 0.916 329 Q CA -0.560 55.213 55.803 -0.050 0.000 0.932 329 Q CB 2.160 30.856 28.738 -0.070 0.000 1.207 329 Q HN 0.631 nan 8.270 nan 0.000 0.426 330 L N 2.881 124.087 121.223 -0.028 0.000 2.462 330 L HA 0.014 4.355 4.340 0.002 0.000 0.272 330 L C 0.697 177.536 176.870 -0.052 0.000 1.166 330 L CA -0.064 54.761 54.840 -0.025 0.000 0.880 330 L CB 0.009 42.084 42.059 0.026 0.000 1.142 330 L HN 0.629 nan 8.230 nan 0.000 0.473 331 N N 4.916 123.582 118.700 -0.057 0.000 3.178 331 N HA 0.260 5.001 4.740 0.002 0.000 0.300 331 N C -1.051 174.450 175.510 -0.015 0.000 1.242 331 N CA 0.025 53.049 53.050 -0.043 0.000 1.192 331 N CB -0.182 38.274 38.487 -0.053 0.000 1.463 331 N HN 0.447 nan 8.380 nan 0.000 0.539 332 L N 0.709 121.937 121.223 0.007 0.000 2.365 332 L HA 0.414 4.755 4.340 0.002 0.000 0.273 332 L C 0.305 177.218 176.870 0.071 0.000 1.000 332 L CA -1.200 53.681 54.840 0.069 0.000 0.819 332 L CB 1.660 43.808 42.059 0.148 0.000 1.284 332 L HN 0.196 nan 8.230 nan 0.000 0.418 333 E N 1.222 121.475 120.200 0.087 0.000 2.442 333 E HA -0.076 4.275 4.350 0.002 0.000 0.262 333 E C 0.465 177.127 176.600 0.104 0.000 1.004 333 E CA 0.287 56.731 56.400 0.075 0.000 0.928 333 E CB 0.593 30.337 29.700 0.073 0.000 0.937 333 E HN 0.403 nan 8.360 nan 0.000 0.446 334 D N 2.963 123.405 120.400 0.071 0.000 2.133 334 D HA -0.233 4.408 4.640 0.002 0.000 0.195 334 D C 1.496 177.885 176.300 0.148 0.000 0.997 334 D CA 1.902 55.952 54.000 0.083 0.000 0.840 334 D CB 0.075 40.898 40.800 0.039 0.000 0.947 334 D HN 0.671 nan 8.370 nan 0.000 0.452 335 E N 0.561 120.828 120.200 0.112 0.000 2.072 335 E HA -0.139 4.212 4.350 0.002 0.000 0.190 335 E C 1.610 178.280 176.600 0.117 0.000 0.982 335 E CA 1.262 57.724 56.400 0.103 0.000 0.803 335 E CB -0.488 29.250 29.700 0.065 0.000 0.755 335 E HN 0.063 nan 8.360 nan 0.000 0.453 336 D N -0.346 120.136 120.400 0.135 0.000 2.182 336 D HA -0.255 4.386 4.640 0.002 0.000 0.201 336 D C 1.611 178.052 176.300 0.234 0.000 0.986 336 D CA 0.991 55.086 54.000 0.159 0.000 0.847 336 D CB -0.309 40.604 40.800 0.188 0.000 0.942 336 D HN 0.385 nan 8.370 nan 0.000 0.467 337 Y N 0.617 121.011 120.300 0.157 0.000 2.224 337 Y HA -0.124 4.427 4.550 0.002 0.000 0.289 337 Y C 1.930 177.903 175.900 0.122 0.000 1.146 337 Y CA 1.567 59.782 58.100 0.192 0.000 1.182 337 Y CB -0.014 38.517 38.460 0.119 0.000 0.983 337 Y HN -0.099 nan 8.280 nan 0.000 0.524 338 E N 0.554 120.802 120.200 0.080 0.000 2.005 338 E HA -0.144 4.207 4.350 0.002 0.000 0.191 338 E C 2.018 178.569 176.600 -0.082 0.000 0.987 338 E CA 1.663 58.053 56.400 -0.018 0.000 0.814 338 E CB -0.427 29.307 29.700 0.057 0.000 0.772 338 E HN 0.497 nan 8.360 nan 0.000 0.453 339 E N -0.036 120.135 120.200 -0.048 0.000 2.394 339 E HA -0.200 4.151 4.350 0.002 0.000 0.202 339 E C 0.630 177.140 176.600 -0.150 0.000 1.029 339 E CA 1.036 57.391 56.400 -0.075 0.000 0.855 339 E CB -0.042 29.631 29.700 -0.044 0.000 0.770 339 E HN 0.159 nan 8.360 nan 0.000 0.527 340 N N -2.106 116.453 118.700 -0.236 0.000 3.366 340 N HA 0.035 4.776 4.740 0.002 0.000 0.263 340 N C 0.749 176.017 175.510 -0.403 0.000 1.086 340 N CA -0.097 52.709 53.050 -0.406 0.000 1.261 340 N CB -0.207 37.842 38.487 -0.730 0.000 1.115 340 N HN -0.040 nan 8.380 nan 0.000 1.031 341 Y N 2.987 123.164 120.300 -0.205 0.000 2.571 341 Y HA 0.028 4.579 4.550 0.001 0.000 0.294 341 Y C 1.860 177.507 175.900 -0.422 0.000 1.141 341 Y CA 0.630 58.590 58.100 -0.232 0.000 1.308 341 Y CB -0.448 37.950 38.460 -0.104 0.000 1.002 341 Y HN 0.201 nan 8.280 nan 0.000 0.551 342 K N 0.109 120.165 120.400 -0.572 0.000 2.113 342 K HA -0.250 4.071 4.320 0.002 0.000 0.208 342 K C 0.876 177.384 176.600 -0.153 0.000 1.047 342 K CA 2.353 58.309 56.287 -0.552 0.000 0.928 342 K CB -0.496 31.777 32.500 -0.379 0.000 0.716 342 K HN 0.223 nan 8.250 nan 0.000 0.446 343 D N 1.001 121.339 120.400 -0.104 0.000 2.183 343 D HA -0.090 4.551 4.640 0.002 0.000 0.203 343 D C 1.709 178.014 176.300 0.009 0.000 0.969 343 D CA 1.337 55.316 54.000 -0.034 0.000 0.842 343 D CB 0.216 40.990 40.800 -0.043 0.000 0.957 343 D HN 0.490 nan 8.370 nan 0.000 0.484 344 K N -0.640 119.777 120.400 0.029 0.000 2.370 344 K HA 0.203 4.524 4.320 0.002 0.000 0.194 344 K C 0.285 176.968 176.600 0.139 0.000 1.070 344 K CA 0.186 56.508 56.287 0.058 0.000 0.998 344 K CB 1.069 33.603 32.500 0.058 0.000 0.911 344 K HN 0.111 nan 8.250 nan 0.000 0.533 345 L N 1.318 122.668 121.223 0.211 0.000 2.350 345 L HA 0.442 4.783 4.340 0.002 0.000 0.260 345 L C -0.765 176.321 176.870 0.361 0.000 1.015 345 L CA -1.162 53.898 54.840 0.367 0.000 0.821 345 L CB 2.501 44.777 42.059 0.362 0.000 1.370 345 L HN -0.129 nan 8.230 nan 0.000 0.416 346 K N 0.482 121.010 120.400 0.214 0.000 2.098 346 K HA 0.326 4.647 4.320 0.002 0.000 0.261 346 K C 0.243 176.750 176.600 -0.155 0.000 0.987 346 K CA -0.596 55.580 56.287 -0.185 0.000 0.916 346 K CB 1.794 33.721 32.500 -0.954 0.000 1.039 346 K HN 0.413 nan 8.250 nan 0.000 0.455 347 K N 0.731 120.956 120.400 -0.292 0.000 2.103 347 K HA -0.086 4.235 4.320 0.002 0.000 0.204 347 K C 0.490 176.930 176.600 -0.267 0.000 1.052 347 K CA 1.132 57.179 56.287 -0.400 0.000 0.945 347 K CB 0.315 32.454 32.500 -0.600 0.000 0.722 347 K HN 0.401 nan 8.250 nan 0.000 0.443 348 Q N -0.221 119.375 119.800 -0.340 0.000 2.285 348 Q HA 0.263 4.604 4.340 0.002 0.000 0.269 348 Q C -1.849 173.958 176.000 -0.321 0.000 1.030 348 Q CA -0.546 55.119 55.803 -0.231 0.000 0.788 348 Q CB 1.475 30.111 28.738 -0.170 0.000 1.266 348 Q HN 0.000 nan 8.270 nan 0.000 0.438 349 Y N 1.075 121.326 120.300 -0.081 0.000 2.524 349 Y HA 0.425 4.976 4.550 0.001 0.000 0.344 349 Y C -0.208 175.646 175.900 -0.075 0.000 1.012 349 Y CA -0.694 57.355 58.100 -0.086 0.000 1.068 349 Y CB 1.925 40.345 38.460 -0.067 0.000 1.249 349 Y HN 0.475 nan 8.280 nan 0.000 0.468 350 D N 1.733 122.187 120.400 0.090 0.000 2.445 350 D HA 0.546 5.187 4.640 0.002 0.000 0.236 350 D C -1.457 174.842 176.300 -0.003 0.000 1.315 350 D CA 0.148 54.165 54.000 0.027 0.000 0.924 350 D CB 0.468 41.265 40.800 -0.004 0.000 1.447 350 D HN 0.719 nan 8.370 nan 0.000 0.532 351 A N 2.199 125.009 122.820 -0.018 0.000 2.533 351 A HA 0.644 4.965 4.320 0.002 0.000 0.293 351 A C -0.712 176.799 177.584 -0.121 0.000 1.228 351 A CA -0.802 51.188 52.037 -0.077 0.000 0.689 351 A CB 1.002 19.944 19.000 -0.097 0.000 1.303 351 A HN 0.183 nan 8.150 nan 0.000 0.444 352 K N 0.469 120.741 120.400 -0.213 0.000 2.448 352 K HA 0.213 4.534 4.320 0.002 0.000 0.278 352 K C 0.697 177.086 176.600 -0.352 0.000 1.009 352 K CA 0.525 56.645 56.287 -0.279 0.000 0.995 352 K CB 0.271 32.512 32.500 -0.431 0.000 0.917 352 K HN 0.612 nan 8.250 nan 0.000 0.481 353 T N 1.921 116.342 114.554 -0.222 0.000 2.721 353 T HA -0.221 4.130 4.350 0.002 0.000 0.268 353 T C 1.664 176.002 174.700 -0.604 0.000 1.038 353 T CA 2.185 64.139 62.100 -0.243 0.000 1.145 353 T CB -0.479 68.366 68.868 -0.037 0.000 0.858 353 T HN 0.793 nan 8.240 nan 0.000 0.459 354 H N 0.369 118.957 119.070 -0.803 0.000 2.389 354 H HA 0.149 4.706 4.556 0.001 0.000 0.299 354 H C 2.053 177.082 175.328 -0.498 0.000 1.081 354 H CA 1.047 56.551 56.048 -0.907 0.000 1.345 354 H CB -0.678 28.635 29.762 -0.749 0.000 1.393 354 H HN 0.339 nan 8.280 nan 0.000 0.520 355 I N 0.646 120.763 120.570 -0.755 0.000 2.353 355 I HA -0.173 3.998 4.170 0.002 0.000 0.248 355 I C 2.048 177.997 176.117 -0.281 0.000 1.119 355 I CA 0.618 61.657 61.300 -0.435 0.000 1.417 355 I CB -0.094 37.650 38.000 -0.426 0.000 1.078 355 I HN 0.191 nan 8.210 nan 0.000 0.421 356 V N 0.829 120.562 119.914 -0.301 0.000 2.295 356 V HA -0.282 3.839 4.120 0.002 0.000 0.246 356 V C 2.422 178.331 176.094 -0.308 0.000 1.049 356 V CA 1.711 63.832 62.300 -0.299 0.000 1.024 356 V CB -0.563 31.167 31.823 -0.156 0.000 0.648 356 V HN 0.348 nan 8.190 nan 0.000 0.447 357 L N 0.169 121.140 121.223 -0.420 0.000 2.017 357 L HA -0.115 4.226 4.340 0.002 0.000 0.208 357 L C 2.557 179.244 176.870 -0.306 0.000 1.073 357 L CA 2.082 56.574 54.840 -0.579 0.000 0.745 357 L CB -0.846 40.711 42.059 -0.836 0.000 0.894 357 L HN 0.308 nan 8.230 nan 0.000 0.432 358 S N -0.849 114.713 115.700 -0.229 0.000 2.404 358 S HA -0.344 4.127 4.470 0.002 0.000 0.230 358 S C 1.979 176.530 174.600 -0.083 0.000 1.046 358 S CA 1.727 59.852 58.200 -0.125 0.000 1.135 358 S CB -0.898 62.254 63.200 -0.081 0.000 1.056 358 S HN 0.654 nan 8.310 nan 0.000 0.426 359 H N 0.860 119.838 119.070 -0.152 0.000 2.319 359 H HA -0.106 4.452 4.556 0.002 0.000 0.297 359 H C 2.203 177.488 175.328 -0.072 0.000 1.097 359 H CA 2.008 58.008 56.048 -0.080 0.000 1.285 359 H CB -0.462 29.283 29.762 -0.028 0.000 1.368 359 H HN 0.228 nan 8.280 nan 0.000 0.495 360 V N 1.288 121.193 119.914 -0.015 0.000 2.295 360 V HA -0.272 3.849 4.120 0.002 0.000 0.246 360 V C 3.019 179.080 176.094 -0.055 0.000 1.049 360 V CA 1.695 63.992 62.300 -0.006 0.000 1.024 360 V CB -0.617 31.207 31.823 0.003 0.000 0.648 360 V HN 0.306 nan 8.190 nan 0.000 0.447 361 L N -0.532 120.632 121.223 -0.098 0.000 2.027 361 L HA -0.181 4.160 4.340 0.002 0.000 0.206 361 L C 2.575 179.362 176.870 -0.137 0.000 1.074 361 L CA 1.766 56.528 54.840 -0.130 0.000 0.745 361 L CB -0.707 41.284 42.059 -0.114 0.000 0.898 361 L HN 0.273 nan 8.230 nan 0.000 0.433 362 K N 0.380 120.706 120.400 -0.124 0.000 2.032 362 K HA -0.234 4.087 4.320 0.002 0.000 0.218 362 K C 1.990 178.514 176.600 -0.126 0.000 1.054 362 K CA 1.951 58.161 56.287 -0.129 0.000 0.941 362 K CB -0.489 31.914 32.500 -0.162 0.000 0.720 362 K HN 0.387 nan 8.250 nan 0.000 0.449 363 G N 0.347 109.065 108.800 -0.137 0.000 2.443 363 G HA2 -0.165 3.796 3.960 0.002 0.000 0.219 363 G HA3 -0.165 3.796 3.960 0.002 0.000 0.219 363 G C 1.417 176.299 174.900 -0.030 0.000 1.131 363 G CA 0.618 45.666 45.100 -0.086 0.000 0.775 363 G HN 0.215 nan 8.290 nan 0.000 0.547 364 L N 0.658 121.840 121.223 -0.069 0.000 2.202 364 L HA 0.068 4.409 4.340 0.002 0.000 0.205 364 L C 3.120 179.914 176.870 -0.127 0.000 1.083 364 L CA 1.421 56.214 54.840 -0.080 0.000 0.790 364 L CB -0.387 41.544 42.059 -0.213 0.000 0.942 364 L HN 0.300 nan 8.230 nan 0.000 0.452 365 T N -5.150 109.298 114.554 -0.177 0.000 3.055 365 T HA -0.071 4.280 4.350 0.002 0.000 0.265 365 T C 0.692 175.365 174.700 -0.044 0.000 1.111 365 T CA 0.547 62.583 62.100 -0.108 0.000 1.118 365 T CB -0.043 68.761 68.868 -0.106 0.000 0.909 365 T HN 0.212 nan 8.240 nan 0.000 0.501 366 D N 0.266 120.638 120.400 -0.048 0.000 3.090 366 D HA -0.107 4.534 4.640 0.002 0.000 0.215 366 D C -0.158 176.117 176.300 -0.041 0.000 1.140 366 D CA 0.559 54.538 54.000 -0.035 0.000 0.937 366 D CB -0.700 40.091 40.800 -0.014 0.000 1.108 366 D HN 0.419 nan 8.370 nan 0.000 0.420 367 R N 0.276 120.744 120.500 -0.055 0.000 2.528 367 R HA 0.471 4.812 4.340 0.002 0.000 0.271 367 R C 0.813 177.078 176.300 -0.058 0.000 1.056 367 R CA -0.313 55.755 56.100 -0.053 0.000 1.117 367 R CB 0.789 31.053 30.300 -0.060 0.000 1.085 367 R HN 0.079 nan 8.270 nan 0.000 0.530 368 R N 0.747 121.217 120.500 -0.050 0.000 2.294 368 R HA 0.260 4.601 4.340 0.002 0.000 0.319 368 R C -0.371 175.895 176.300 -0.055 0.000 0.984 368 R CA -0.745 55.326 56.100 -0.047 0.000 0.861 368 R CB 1.350 31.630 30.300 -0.033 0.000 1.104 368 R HN 0.249 nan 8.270 nan 0.000 0.451 369 V N 5.816 125.696 119.914 -0.056 0.000 2.458 369 V HA -0.000 4.121 4.120 0.002 0.000 0.287 369 V C 0.878 176.938 176.094 -0.057 0.000 1.009 369 V CA 0.273 62.537 62.300 -0.061 0.000 1.091 369 V CB -0.277 31.518 31.823 -0.047 0.000 0.960 369 V HN 0.589 nan 8.190 nan 0.000 0.476 370 I N 6.625 127.145 120.570 -0.084 0.000 2.517 370 I HA 0.284 4.455 4.170 0.002 0.000 0.285 370 I C 0.328 176.387 176.117 -0.097 0.000 1.106 370 I CA 0.247 61.496 61.300 -0.084 0.000 1.402 370 I CB 0.539 38.475 38.000 -0.107 0.000 1.399 370 I HN 0.591 nan 8.210 nan 0.000 0.535 371 V N 4.820 124.702 119.914 -0.053 0.000 3.158 371 V HA 0.684 4.805 4.120 0.002 0.000 0.315 371 V C -2.505 173.582 176.094 -0.013 0.000 1.148 371 V CA -2.292 59.988 62.300 -0.033 0.000 1.042 371 V CB 1.320 33.150 31.823 0.012 0.000 1.101 371 V HN 0.543 nan 8.190 nan 0.000 0.448 372 P HA 0.220 nan 4.420 nan 0.000 0.264 372 P C 0.256 177.595 177.300 0.065 0.000 1.193 372 P CA 0.728 63.862 63.100 0.056 0.000 0.763 372 P CB 0.627 32.371 31.700 0.074 0.000 0.810 373 G N 2.842 111.698 108.800 0.092 0.000 3.329 373 G HA2 0.078 4.039 3.960 0.002 0.000 0.180 373 G HA3 0.078 4.039 3.960 0.002 0.000 0.180 373 G C 0.563 175.541 174.900 0.130 0.000 1.640 373 G CA -0.279 44.895 45.100 0.123 0.000 1.018 373 G HN 0.594 nan 8.290 nan 0.000 0.581 374 E N -0.597 119.731 120.200 0.213 0.000 2.463 374 E HA 0.096 4.447 4.350 0.002 0.000 0.193 374 E C -0.315 176.363 176.600 0.129 0.000 1.041 374 E CA -0.620 55.891 56.400 0.184 0.000 0.879 374 E CB 0.033 29.869 29.700 0.227 0.000 0.997 374 E HN 0.368 nan 8.360 nan 0.000 0.478 375 Y N 2.849 123.029 120.300 -0.200 0.000 2.397 375 Y HA 0.184 4.735 4.550 0.002 0.000 0.335 375 Y C -0.445 175.310 175.900 -0.241 0.000 1.213 375 Y CA 0.227 57.995 58.100 -0.554 0.000 1.391 375 Y CB 0.671 38.450 38.460 -1.135 0.000 1.293 375 Y HN -0.207 nan 8.280 nan 0.000 0.557 376 K N 4.294 123.980 120.400 -1.190 0.000 2.571 376 K HA 0.266 4.587 4.320 0.002 0.000 0.252 376 K C -0.812 175.237 176.600 -0.918 0.000 0.956 376 K CA -0.707 55.082 56.287 -0.829 0.000 0.822 376 K CB 1.642 33.930 32.500 -0.354 0.000 1.286 376 K HN 0.782 nan 8.250 nan 0.000 0.439 377 S N 1.175 116.503 115.700 -0.621 0.000 2.625 377 S HA 0.118 4.589 4.470 0.002 0.000 0.258 377 S C 1.281 175.781 174.600 -0.167 0.000 1.256 377 S CA -0.223 57.817 58.200 -0.267 0.000 0.983 377 S CB 0.941 64.157 63.200 0.026 0.000 1.032 377 S HN 0.736 nan 8.310 nan 0.000 0.572 378 K N -0.626 119.717 120.400 -0.095 0.000 2.097 378 K HA -0.086 4.235 4.320 0.002 0.000 0.206 378 K C 0.257 176.620 176.600 -0.396 0.000 1.049 378 K CA 1.387 57.517 56.287 -0.261 0.000 0.933 378 K CB -0.324 31.977 32.500 -0.331 0.000 0.717 378 K HN 0.737 nan 8.250 nan 0.000 0.442 379 Y N 0.663 120.943 120.300 -0.032 0.000 2.801 379 Y HA 0.151 4.702 4.550 0.002 0.000 0.318 379 Y C -0.394 175.477 175.900 -0.049 0.000 1.073 379 Y CA -0.492 57.591 58.100 -0.029 0.000 1.360 379 Y CB 0.152 38.606 38.460 -0.009 0.000 1.220 379 Y HN 0.161 nan 8.280 nan 0.000 0.536 380 D N 0.475 120.872 120.400 -0.004 0.000 2.751 380 D HA -0.196 4.445 4.640 0.002 0.000 0.233 380 D C -0.248 176.030 176.300 -0.036 0.000 1.149 380 D CA 0.762 54.733 54.000 -0.047 0.000 0.682 380 D CB -0.263 40.523 40.800 -0.025 0.000 1.068 380 D HN 0.305 nan 8.370 nan 0.000 0.429 381 Q N -0.780 119.001 119.800 -0.032 0.000 2.194 381 Q HA 0.557 4.898 4.340 0.002 0.000 0.245 381 Q C 1.175 177.154 176.000 -0.034 0.000 0.993 381 Q CA -0.102 55.686 55.803 -0.025 0.000 0.930 381 Q CB 1.480 30.220 28.738 0.005 0.000 1.238 381 Q HN 0.448 nan 8.270 nan 0.000 0.486 382 C N -1.712 117.583 119.300 -0.008 0.000 2.742 382 C HA 0.882 5.343 4.460 0.002 0.000 0.283 382 C C 0.270 175.224 174.990 -0.060 0.000 1.451 382 C CA -0.565 58.517 59.018 0.105 0.000 1.785 382 C CB -0.734 27.059 27.740 0.088 0.000 2.664 382 C HN 0.612 nan 8.230 nan 0.000 0.544 383 A N 0.552 123.293 122.820 -0.131 0.000 2.589 383 A HA 0.762 5.083 4.320 0.002 0.000 0.296 383 A C -0.881 176.706 177.584 0.004 0.000 1.062 383 A CA -0.122 51.708 52.037 -0.344 0.000 0.686 383 A CB 0.918 19.288 19.000 -1.050 0.000 1.282 383 A HN 1.319 nan 8.150 nan 0.000 0.404 384 V N 0.065 119.999 119.914 0.033 0.000 2.459 384 V HA 0.806 4.927 4.120 0.002 0.000 0.295 384 V C 0.481 176.559 176.094 -0.027 0.000 1.029 384 V CA -0.251 62.103 62.300 0.090 0.000 0.874 384 V CB 1.086 32.947 31.823 0.064 0.000 0.985 384 V HN 1.470 nan 8.190 nan 0.000 0.438 385 S N 4.203 119.784 115.700 -0.197 0.000 2.552 385 S HA 0.430 4.901 4.470 0.002 0.000 0.289 385 S C 0.178 174.590 174.600 -0.314 0.000 1.304 385 S CA 0.428 58.203 58.200 -0.709 0.000 1.063 385 S CB -0.682 62.179 63.200 -0.565 0.000 0.848 385 S HN 2.069 nan 8.310 nan 0.000 0.499 386 C N 2.192 121.347 119.300 -0.241 0.000 3.230 386 C HA 0.922 5.383 4.460 0.002 0.000 0.376 386 C C -0.566 174.465 174.990 0.070 0.000 1.956 386 C CA -0.310 58.673 59.018 -0.059 0.000 1.141 386 C CB 0.763 28.499 27.740 -0.006 0.000 2.302 386 C HN 1.069 nan 8.230 nan 0.000 0.422 387 S N -0.187 115.575 115.700 0.103 0.000 2.546 387 S HA 0.791 5.262 4.470 0.002 0.000 0.274 387 S C -1.323 173.306 174.600 0.049 0.000 1.121 387 S CA -0.328 57.939 58.200 0.111 0.000 0.887 387 S CB 1.720 64.933 63.200 0.023 0.000 1.094 387 S HN 1.781 nan 8.310 nan 0.000 0.474 388 F N 2.384 122.165 119.950 -0.283 0.000 2.499 388 F HA 0.682 5.210 4.527 0.002 0.000 0.333 388 F C 0.166 175.810 175.800 -0.260 0.000 1.138 388 F CA -0.286 57.455 58.000 -0.431 0.000 0.945 388 F CB 0.743 39.243 39.000 -0.833 0.000 1.181 388 F HN 0.945 nan 8.300 nan 0.000 0.435 389 K N 2.491 122.384 120.400 -0.844 0.000 1.882 389 K HA -0.283 4.038 4.320 0.002 0.000 0.199 389 K C 0.985 177.419 176.600 -0.277 0.000 1.562 389 K CA 2.140 58.083 56.287 -0.573 0.000 0.515 389 K CB -1.491 30.627 32.500 -0.637 0.000 0.682 389 K HN 0.755 nan 8.250 nan 0.000 0.843 390 A N 0.653 123.357 122.820 -0.193 0.000 2.119 390 A HA 0.005 4.326 4.320 0.002 0.000 0.217 390 A C 0.141 177.704 177.584 -0.035 0.000 1.153 390 A CA 0.921 52.902 52.037 -0.095 0.000 0.692 390 A CB -0.532 18.427 19.000 -0.069 0.000 0.799 390 A HN 0.418 nan 8.150 nan 0.000 0.458 391 N N 2.495 121.186 118.700 -0.014 0.000 2.406 391 N HA 0.054 4.795 4.740 0.002 0.000 0.265 391 N C -0.635 175.001 175.510 0.209 0.000 1.203 391 N CA 0.213 53.332 53.050 0.116 0.000 0.945 391 N CB 0.531 39.141 38.487 0.206 0.000 1.165 391 N HN 0.428 nan 8.380 nan 0.000 0.485 392 E N 1.157 121.447 120.200 0.151 0.000 2.376 392 E HA 0.245 4.596 4.350 0.002 0.000 0.266 392 E C 0.516 177.229 176.600 0.188 0.000 1.009 392 E CA 0.189 56.666 56.400 0.129 0.000 0.902 392 E CB 1.045 30.775 29.700 0.050 0.000 0.972 392 E HN 0.722 nan 8.360 nan 0.000 0.439 393 G N 2.150 111.041 108.800 0.152 0.000 2.578 393 G HA2 0.373 4.334 3.960 0.002 0.000 0.302 393 G HA3 0.373 4.334 3.960 0.002 0.000 0.302 393 G C -1.910 172.809 174.900 -0.301 0.000 1.243 393 G CA -0.628 44.437 45.100 -0.057 0.000 0.843 393 G HN 0.378 nan 8.290 nan 0.000 0.486 394 Y N -0.714 119.395 120.300 -0.319 0.000 2.373 394 Y HA 0.598 5.149 4.550 0.001 0.000 0.336 394 Y C -0.404 175.399 175.900 -0.161 0.000 0.979 394 Y CA -0.566 57.428 58.100 -0.178 0.000 1.080 394 Y CB 2.404 40.775 38.460 -0.149 0.000 1.190 394 Y HN 0.501 nan 8.280 nan 0.000 0.446 395 L N 4.857 126.087 121.223 0.013 0.000 2.257 395 L HA 0.485 4.826 4.340 0.002 0.000 0.290 395 L C -1.715 175.143 176.870 -0.020 0.000 1.044 395 L CA -0.473 54.344 54.840 -0.038 0.000 0.810 395 L CB -0.051 41.847 42.059 -0.268 0.000 1.193 395 L HN 0.424 nan 8.230 nan 0.000 0.425 396 Y N 6.257 126.552 120.300 -0.008 0.000 2.454 396 Y HA 0.420 4.971 4.550 0.002 0.000 0.345 396 Y C -2.041 173.840 175.900 -0.031 0.000 0.970 396 Y CA -3.031 55.068 58.100 -0.002 0.000 1.204 396 Y CB 0.411 38.919 38.460 0.081 0.000 1.122 396 Y HN 0.549 nan 8.280 nan 0.000 0.514 397 P HA 0.153 nan 4.420 nan 0.000 0.273 397 P C -0.374 176.888 177.300 -0.063 0.000 1.428 397 P CA 0.125 63.140 63.100 -0.143 0.000 0.995 397 P CB 0.227 31.547 31.700 -0.634 0.000 1.286 398 L N 1.895 123.122 121.223 0.006 0.000 2.479 398 L HA 0.276 4.617 4.340 0.002 0.000 0.249 398 L C 1.434 178.364 176.870 0.100 0.000 1.178 398 L CA -0.525 54.318 54.840 0.004 0.000 0.811 398 L CB 0.334 42.333 42.059 -0.100 0.000 1.187 398 L HN 0.140 nan 8.230 nan 0.000 0.480 399 D N 0.239 120.702 120.400 0.105 0.000 2.350 399 D HA -0.091 4.550 4.640 0.002 0.000 0.216 399 D C 0.825 177.110 176.300 -0.026 0.000 0.968 399 D CA 0.921 55.027 54.000 0.177 0.000 0.894 399 D CB -0.037 40.843 40.800 0.133 0.000 0.909 399 D HN 0.572 nan 8.370 nan 0.000 0.520 400 N N -0.704 117.738 118.700 -0.430 0.000 2.286 400 N HA 0.289 5.030 4.740 0.002 0.000 0.245 400 N C -0.655 174.019 175.510 -1.394 0.000 1.363 400 N CA -0.288 52.356 53.050 -0.676 0.000 0.822 400 N CB 0.653 39.000 38.487 -0.233 0.000 1.345 400 N HN -0.047 nan 8.380 nan 0.000 0.494 401 A N -0.051 121.513 122.820 -2.093 0.000 2.590 401 A HA 0.594 4.915 4.320 0.002 0.000 0.294 401 A C -1.970 175.047 177.584 -0.944 0.000 1.046 401 A CA -0.724 50.447 52.037 -1.443 0.000 0.684 401 A CB 0.299 18.671 19.000 -1.047 0.000 1.279 401 A HN 0.036 nan 8.150 nan 0.000 0.415 402 F N 0.352 120.181 119.950 -0.200 0.000 2.384 402 F HA 0.696 5.223 4.527 0.001 0.000 0.338 402 F C -0.129 175.675 175.800 0.007 0.000 1.103 402 F CA -0.116 57.905 58.000 0.035 0.000 1.157 402 F CB 1.327 40.428 39.000 0.168 0.000 1.167 402 F HN 0.456 nan 8.300 nan 0.000 0.529 403 F N 4.359 124.367 119.950 0.097 0.000 2.612 403 F HA 0.382 4.910 4.527 0.001 0.000 0.332 403 F C -1.463 174.381 175.800 0.074 0.000 1.167 403 F CA -1.288 56.740 58.000 0.048 0.000 0.970 403 F CB 0.764 39.758 39.000 -0.010 0.000 1.234 403 F HN 0.296 nan 8.300 nan 0.000 0.453 404 F N 7.034 126.721 119.950 -0.437 0.000 2.404 404 F HA 0.773 5.301 4.527 0.001 0.000 0.339 404 F C -1.637 173.897 175.800 -0.442 0.000 1.105 404 F CA -0.590 57.207 58.000 -0.339 0.000 1.087 404 F CB 0.893 39.774 39.000 -0.198 0.000 1.143 404 F HN 0.339 nan 8.300 nan 0.000 0.491 405 L N 5.267 125.844 121.223 -1.077 0.000 2.408 405 L HA 0.412 4.753 4.340 0.002 0.000 0.268 405 L C 0.231 176.483 176.870 -1.030 0.000 0.986 405 L CA -0.290 54.062 54.840 -0.812 0.000 0.820 405 L CB 2.391 44.229 42.059 -0.369 0.000 1.303 405 L HN 0.786 nan 8.230 nan 0.000 0.411 406 T N -0.577 113.672 114.554 -0.507 0.000 3.073 406 T HA 0.044 4.395 4.350 0.002 0.000 0.264 406 T C 1.325 176.019 174.700 -0.011 0.000 0.893 406 T CA 0.072 62.030 62.100 -0.236 0.000 0.863 406 T CB 0.283 69.052 68.868 -0.166 0.000 1.247 406 T HN 0.514 nan 8.240 nan 0.000 0.546 407 K N 1.650 122.125 120.400 0.126 0.000 2.020 407 K HA 0.005 4.326 4.320 0.002 0.000 0.212 407 K C -1.646 175.066 176.600 0.186 0.000 1.050 407 K CA 1.438 57.824 56.287 0.165 0.000 0.929 407 K CB -0.405 32.214 32.500 0.199 0.000 0.714 407 K HN 0.394 nan 8.250 nan 0.000 0.443 408 P HA 0.232 nan 4.420 nan 0.000 0.292 408 P C -1.368 176.047 177.300 0.192 0.000 1.300 408 P CA -0.540 62.701 63.100 0.236 0.000 0.900 408 P CB 2.112 33.978 31.700 0.278 0.000 1.139 409 T N 1.866 116.443 114.554 0.039 0.000 2.909 409 T HA 0.610 4.961 4.350 0.002 0.000 0.286 409 T C -0.165 174.390 174.700 -0.241 0.000 1.002 409 T CA -0.262 61.673 62.100 -0.275 0.000 1.074 409 T CB 0.182 68.699 68.868 -0.584 0.000 0.984 409 T HN 0.221 nan 8.240 nan 0.000 0.495 410 L N 2.523 123.485 121.223 -0.436 0.000 2.493 410 L HA 0.456 4.797 4.340 0.002 0.000 0.265 410 L C -1.618 175.159 176.870 -0.155 0.000 0.954 410 L CA -1.009 53.743 54.840 -0.147 0.000 0.844 410 L CB 2.103 44.102 42.059 -0.101 0.000 1.302 410 L HN 0.689 nan 8.230 nan 0.000 0.405 411 Y N 4.539 124.889 120.300 0.082 0.000 2.326 411 Y HA 0.666 5.217 4.550 0.002 0.000 0.329 411 Y C -0.926 175.128 175.900 0.257 0.000 0.973 411 Y CA -0.584 57.673 58.100 0.261 0.000 1.162 411 Y CB 1.262 40.026 38.460 0.508 0.000 1.147 411 Y HN 0.383 nan 8.280 nan 0.000 0.456 412 I N 9.272 129.785 120.570 -0.095 0.000 2.411 412 I HA 0.398 4.569 4.170 0.002 0.000 0.284 412 I C -2.543 173.472 176.117 -0.170 0.000 1.012 412 I CA -2.262 59.046 61.300 0.014 0.000 1.119 412 I CB 1.515 39.654 38.000 0.232 0.000 1.261 412 I HN 0.462 nan 8.210 nan 0.000 0.448 413 P HA 0.140 nan 4.420 nan 0.000 0.271 413 P C 0.385 177.723 177.300 0.063 0.000 1.218 413 P CA -0.261 62.736 63.100 -0.170 0.000 0.780 413 P CB 0.468 32.183 31.700 0.025 0.000 0.901 414 F N 0.458 120.360 119.950 -0.080 0.000 2.365 414 F HA -0.127 4.401 4.527 0.002 0.000 0.300 414 F C 2.305 178.105 175.800 0.000 0.000 1.090 414 F CA 1.424 59.391 58.000 -0.055 0.000 1.408 414 F CB -1.808 37.118 39.000 -0.123 0.000 1.060 414 F HN 0.269 nan 8.300 nan 0.000 0.534 415 S N -0.975 114.834 115.700 0.183 0.000 2.453 415 S HA -0.126 4.345 4.470 0.002 0.000 0.231 415 S C 1.211 175.876 174.600 0.109 0.000 1.005 415 S CA 1.131 59.402 58.200 0.119 0.000 0.949 415 S CB -0.373 62.879 63.200 0.086 0.000 0.774 415 S HN 0.219 nan 8.310 nan 0.000 0.510 416 D N 1.158 121.634 120.400 0.127 0.000 2.328 416 D HA 0.233 4.874 4.640 0.002 0.000 0.226 416 D C -0.356 176.020 176.300 0.126 0.000 1.066 416 D CA 0.128 54.197 54.000 0.115 0.000 0.861 416 D CB 0.354 41.223 40.800 0.115 0.000 0.912 416 D HN 0.261 nan 8.370 nan 0.000 0.521 417 V N 0.633 120.636 119.914 0.148 0.000 2.370 417 V HA 0.138 4.259 4.120 0.002 0.000 0.283 417 V C 1.289 177.434 176.094 0.085 0.000 1.023 417 V CA -0.204 62.183 62.300 0.144 0.000 0.857 417 V CB 1.798 33.748 31.823 0.213 0.000 0.985 417 V HN -0.041 nan 8.190 nan 0.000 0.443 418 S N 4.586 120.324 115.700 0.064 0.000 2.348 418 S HA 0.242 4.713 4.470 0.002 0.000 0.219 418 S C 0.483 175.101 174.600 0.031 0.000 1.033 418 S CA 1.281 59.505 58.200 0.040 0.000 0.974 418 S CB 0.036 63.254 63.200 0.030 0.000 0.868 418 S HN 0.808 nan 8.310 nan 0.000 0.459 419 M N -1.320 118.300 119.600 0.035 0.000 2.833 419 M HA 0.550 5.031 4.480 0.002 0.000 0.270 419 M C -2.137 174.185 176.300 0.038 0.000 1.209 419 M CA -0.888 54.428 55.300 0.026 0.000 0.826 419 M CB 1.916 34.525 32.600 0.014 0.000 1.657 419 M HN -0.233 nan 8.290 nan 0.000 0.492 420 V N 2.138 122.075 119.914 0.038 0.000 2.459 420 V HA 0.551 4.672 4.120 0.002 0.000 0.295 420 V C -0.550 175.569 176.094 0.041 0.000 1.029 420 V CA -0.575 61.754 62.300 0.049 0.000 0.874 420 V CB 1.738 33.617 31.823 0.092 0.000 0.985 420 V HN 0.851 nan 8.190 nan 0.000 0.438 421 N N 3.660 122.383 118.700 0.039 0.000 2.370 421 N HA 0.600 5.342 4.740 0.002 0.000 0.303 421 N C -1.229 174.330 175.510 0.083 0.000 1.103 421 N CA -0.585 52.491 53.050 0.044 0.000 0.848 421 N CB 2.428 40.931 38.487 0.027 0.000 1.235 421 N HN 0.394 nan 8.380 nan 0.000 0.496 422 I N 0.508 121.127 120.570 0.083 0.000 2.750 422 I HA 0.503 4.674 4.170 0.002 0.000 0.308 422 I C 0.575 176.757 176.117 0.108 0.000 1.016 422 I CA -0.599 60.782 61.300 0.135 0.000 1.098 422 I CB 1.217 39.239 38.000 0.037 0.000 1.279 422 I HN 0.651 nan 8.210 nan 0.000 0.454 423 S N 1.223 117.021 115.700 0.163 0.000 2.686 423 S HA 0.680 5.151 4.470 0.002 0.000 0.273 423 S C -0.381 174.306 174.600 0.145 0.000 1.060 423 S CA -0.819 57.446 58.200 0.109 0.000 0.845 423 S CB 1.335 64.575 63.200 0.066 0.000 1.086 423 S HN 1.016 nan 8.310 nan 0.000 0.461 434 T N -0.142 114.482 114.554 0.116 0.000 2.853 434 T HA 0.731 5.082 4.350 0.002 0.000 0.311 434 T C -1.663 173.165 174.700 0.214 0.000 1.307 434 T CA -0.594 61.582 62.100 0.127 0.000 1.019 434 T CB 1.330 70.218 68.868 0.033 0.000 1.264 434 T HN 0.462 nan 8.240 nan 0.000 0.497 435 F N 0.426 120.391 119.950 0.026 0.000 2.692 435 F HA 0.905 5.433 4.527 0.002 0.000 0.320 435 F C -1.540 174.276 175.800 0.027 0.000 1.123 435 F CA -1.073 56.941 58.000 0.024 0.000 0.961 435 F CB 1.070 40.086 39.000 0.028 0.000 1.383 435 F HN 0.369 nan 8.300 nan 0.000 0.483 436 D N 1.570 122.036 120.400 0.110 0.000 2.362 436 D HA 0.452 5.093 4.640 0.002 0.000 0.247 436 D C -1.525 174.840 176.300 0.109 0.000 1.050 436 D CA -0.113 53.882 54.000 -0.007 0.000 0.839 436 D CB 2.404 43.217 40.800 0.022 0.000 1.283 436 D HN 0.607 nan 8.370 nan 0.000 0.477 437 L N 2.160 123.393 121.223 0.017 0.000 2.277 437 L HA 0.300 4.641 4.340 0.002 0.000 0.284 437 L C -0.268 176.612 176.870 0.016 0.000 1.028 437 L CA -0.318 54.578 54.840 0.093 0.000 0.835 437 L CB 0.993 43.113 42.059 0.101 0.000 1.215 437 L HN 0.307 nan 8.230 nan 0.000 0.425 438 E N 4.344 124.546 120.200 0.003 0.000 2.081 438 E HA 0.337 4.688 4.350 0.002 0.000 0.276 438 E C -1.415 175.144 176.600 -0.068 0.000 0.950 438 E CA -0.611 55.755 56.400 -0.056 0.000 0.776 438 E CB 1.208 30.889 29.700 -0.032 0.000 1.094 438 E HN 0.448 nan 8.360 nan 0.000 0.402 439 V N 5.960 125.793 119.914 -0.135 0.000 2.320 439 V HA 0.128 4.249 4.120 0.002 0.000 0.265 439 V C -0.019 176.047 176.094 -0.046 0.000 1.048 439 V CA -0.596 61.640 62.300 -0.107 0.000 0.865 439 V CB 1.135 32.831 31.823 -0.211 0.000 1.043 439 V HN 0.502 nan 8.190 nan 0.000 0.474 440 V N 7.161 127.075 119.914 -0.000 0.000 2.406 440 V HA 0.283 4.404 4.120 0.002 0.000 0.272 440 V C 0.212 176.327 176.094 0.036 0.000 1.043 440 V CA -0.429 61.876 62.300 0.008 0.000 0.915 440 V CB 1.295 33.124 31.823 0.009 0.000 0.988 440 V HN 0.555 nan 8.190 nan 0.000 0.466 441 L N 5.787 127.028 121.223 0.031 0.000 2.436 441 L HA 0.393 4.734 4.340 0.002 0.000 0.265 441 L C 0.883 177.778 176.870 0.041 0.000 1.168 441 L CA 0.390 55.258 54.840 0.047 0.000 0.815 441 L CB 0.228 42.310 42.059 0.039 0.000 1.109 441 L HN 0.542 nan 8.230 nan 0.000 0.462 442 R N 0.593 121.122 120.500 0.049 0.000 2.707 442 R HA 0.278 4.619 4.340 0.002 0.000 0.270 442 R C 0.580 176.899 176.300 0.032 0.000 1.083 442 R CA 0.296 56.419 56.100 0.039 0.000 1.182 442 R CB 0.362 30.688 30.300 0.043 0.000 1.084 442 R HN 0.734 nan 8.270 nan 0.000 0.528 443 S N 1.567 117.282 115.700 0.025 0.000 3.672 443 S HA -0.143 4.328 4.470 0.002 0.000 0.319 443 S C -0.420 174.191 174.600 0.017 0.000 1.151 443 S CA 0.821 59.034 58.200 0.021 0.000 0.911 443 S CB -1.371 61.844 63.200 0.025 0.000 0.939 443 S HN 0.930 nan 8.310 nan 0.000 0.524 444 N N -0.734 117.975 118.700 0.015 0.000 2.754 444 N HA -0.172 4.569 4.740 0.002 0.000 0.248 444 N C 0.279 175.795 175.510 0.010 0.000 1.093 444 N CA 0.947 54.003 53.050 0.010 0.000 0.699 444 N CB -0.570 37.922 38.487 0.008 0.000 1.016 444 N HN 0.527 nan 8.380 nan 0.000 0.552 445 R N 0.318 120.826 120.500 0.014 0.000 2.391 445 R HA 0.287 4.628 4.340 0.002 0.000 0.249 445 R C 1.716 178.021 176.300 0.008 0.000 0.957 445 R CA 0.579 56.687 56.100 0.014 0.000 1.093 445 R CB -0.426 29.887 30.300 0.022 0.000 1.156 445 R HN 0.482 nan 8.270 nan 0.000 0.526 446 G N 1.154 109.956 108.800 0.003 0.000 2.564 446 G HA2 -0.325 3.636 3.960 0.002 0.000 0.273 446 G HA3 -0.325 3.636 3.960 0.002 0.000 0.273 446 G C -0.455 174.439 174.900 -0.010 0.000 1.242 446 G CA 0.162 45.259 45.100 -0.006 0.000 0.951 446 G HN 0.544 nan 8.290 nan 0.000 0.564 447 S N -2.337 113.348 115.700 -0.025 0.000 2.533 447 S HA 0.700 5.171 4.470 0.002 0.000 0.271 447 S C -0.797 173.755 174.600 -0.080 0.000 1.143 447 S CA 0.437 58.609 58.200 -0.047 0.000 0.891 447 S CB 2.185 65.358 63.200 -0.045 0.000 1.105 447 S HN 1.278 nan 8.310 nan 0.000 0.468 448 T N 2.862 117.330 114.554 -0.144 0.000 2.767 448 T HA 0.628 4.979 4.350 0.002 0.000 0.284 448 T C -0.650 173.804 174.700 -0.409 0.000 0.973 448 T CA -0.170 61.773 62.100 -0.260 0.000 0.996 448 T CB 1.163 69.779 68.868 -0.421 0.000 0.927 448 T HN 0.732 nan 8.240 nan 0.000 0.456 449 T N 4.494 118.835 114.554 -0.354 0.000 2.770 449 T HA 0.500 4.851 4.350 0.002 0.000 0.283 449 T C -0.711 173.739 174.700 -0.417 0.000 0.988 449 T CA -0.411 61.497 62.100 -0.321 0.000 0.957 449 T CB 0.180 68.948 68.868 -0.167 0.000 0.930 449 T HN 0.316 nan 8.240 nan 0.000 0.443 450 F N 2.498 122.385 119.950 -0.105 0.000 2.334 450 F HA 0.614 5.142 4.527 0.001 0.000 0.367 450 F C 0.746 176.452 175.800 -0.157 0.000 1.115 450 F CA -1.030 56.890 58.000 -0.132 0.000 1.116 450 F CB 0.570 39.473 39.000 -0.162 0.000 1.230 450 F HN 0.619 nan 8.300 nan 0.000 0.484 451 A N 2.849 125.671 122.820 0.003 0.000 2.286 451 A HA 0.533 4.854 4.320 0.002 0.000 0.286 451 A C 0.567 178.092 177.584 -0.099 0.000 1.097 451 A CA -0.476 51.519 52.037 -0.071 0.000 0.821 451 A CB 0.067 19.024 19.000 -0.072 0.000 1.076 451 A HN 0.974 nan 8.150 nan 0.000 0.490 452 N N -1.449 117.165 118.700 -0.144 0.000 2.901 452 N HA -0.137 4.604 4.740 0.002 0.000 0.248 452 N C -0.591 174.809 175.510 -0.183 0.000 1.044 452 N CA 0.609 53.581 53.050 -0.131 0.000 0.847 452 N CB -1.547 36.893 38.487 -0.077 0.000 1.127 452 N HN 0.665 nan 8.380 nan 0.000 0.562 453 I N 0.881 121.235 120.570 -0.359 0.000 2.618 453 I HA 0.027 4.198 4.170 0.002 0.000 0.284 453 I C 1.171 177.156 176.117 -0.220 0.000 1.146 453 I CA 0.055 61.124 61.300 -0.384 0.000 1.425 453 I CB 0.897 38.485 38.000 -0.688 0.000 1.383 453 I HN 0.115 nan 8.210 nan 0.000 0.562 454 S N 5.483 121.184 115.700 0.003 0.000 2.575 454 S HA -0.035 4.436 4.470 0.002 0.000 0.295 454 S C 1.380 176.178 174.600 0.329 0.000 1.267 454 S CA -0.195 58.088 58.200 0.137 0.000 1.074 454 S CB 0.349 63.628 63.200 0.132 0.000 0.829 454 S HN 0.602 nan 8.310 nan 0.000 0.497 455 K N 3.465 124.069 120.400 0.339 0.000 2.218 455 K HA -0.167 4.154 4.320 0.002 0.000 0.205 455 K C 1.772 178.482 176.600 0.183 0.000 1.046 455 K CA 1.549 58.026 56.287 0.316 0.000 0.933 455 K CB -0.088 32.512 32.500 0.167 0.000 0.728 455 K HN 0.737 nan 8.250 nan 0.000 0.454 456 E N 0.431 120.732 120.200 0.168 0.000 2.160 456 E HA -0.210 4.141 4.350 0.002 0.000 0.195 456 E C 1.392 178.063 176.600 0.117 0.000 0.991 456 E CA 1.212 57.681 56.400 0.114 0.000 0.810 456 E CB 0.092 29.867 29.700 0.125 0.000 0.742 456 E HN 0.253 nan 8.360 nan 0.000 0.466 457 E N -0.005 120.323 120.200 0.212 0.000 2.478 457 E HA -0.060 4.291 4.350 0.002 0.000 0.194 457 E C 1.606 178.353 176.600 0.246 0.000 1.045 457 E CA -0.030 56.507 56.400 0.229 0.000 0.868 457 E CB 0.197 30.062 29.700 0.275 0.000 0.885 457 E HN 0.185 nan 8.360 nan 0.000 0.505 458 Q N 0.486 120.383 119.800 0.162 0.000 1.998 458 Q HA -0.306 4.035 4.340 0.002 0.000 0.209 458 Q C 1.775 177.744 176.000 -0.052 0.000 1.002 458 Q CA 1.917 57.612 55.803 -0.179 0.000 0.858 458 Q CB 0.064 28.416 28.738 -0.644 0.000 0.932 458 Q HN 0.257 nan 8.270 nan 0.000 0.416 459 Q N 0.192 119.967 119.800 -0.042 0.000 2.029 459 Q HA -0.220 4.121 4.340 0.002 0.000 0.209 459 Q C 2.329 178.362 176.000 0.055 0.000 0.999 459 Q CA 1.618 57.415 55.803 -0.009 0.000 0.857 459 Q CB -0.768 27.960 28.738 -0.017 0.000 0.926 459 Q HN 0.472 nan 8.270 nan 0.000 0.415 460 L N 0.149 121.419 121.223 0.078 0.000 2.079 460 L HA -0.199 4.142 4.340 0.002 0.000 0.210 460 L C 2.467 179.502 176.870 0.275 0.000 1.081 460 L CA 0.548 55.460 54.840 0.120 0.000 0.752 460 L CB -0.475 41.605 42.059 0.035 0.000 0.896 460 L HN 0.166 nan 8.230 nan 0.000 0.433 461 L N -0.062 121.353 121.223 0.320 0.000 2.027 461 L HA -0.195 4.146 4.340 0.002 0.000 0.206 461 L C 2.348 179.403 176.870 0.308 0.000 1.074 461 L CA 1.742 56.817 54.840 0.392 0.000 0.745 461 L CB -0.453 41.828 42.059 0.370 0.000 0.898 461 L HN 0.183 nan 8.230 nan 0.000 0.433 462 E N -0.901 119.406 120.200 0.179 0.000 2.049 462 E HA -0.321 4.030 4.350 0.002 0.000 0.198 462 E C 2.221 178.884 176.600 0.105 0.000 1.007 462 E CA 1.769 58.232 56.400 0.105 0.000 0.809 462 E CB -0.146 29.573 29.700 0.031 0.000 0.749 462 E HN 0.479 nan 8.360 nan 0.000 0.450 463 Q N -0.411 119.460 119.800 0.119 0.000 2.170 463 Q HA -0.149 4.192 4.340 0.002 0.000 0.203 463 Q C 1.709 177.794 176.000 0.142 0.000 0.976 463 Q CA 1.291 57.155 55.803 0.102 0.000 0.858 463 Q CB -0.202 28.592 28.738 0.094 0.000 0.907 463 Q HN 0.324 nan 8.270 nan 0.000 0.433 464 F N -0.336 119.674 119.950 0.099 0.000 2.098 464 F HA -0.123 4.404 4.527 0.001 0.000 0.294 464 F C 1.497 177.329 175.800 0.052 0.000 1.107 464 F CA 1.093 59.169 58.000 0.128 0.000 1.234 464 F CB 0.017 39.187 39.000 0.283 0.000 1.002 464 F HN -0.005 nan 8.300 nan 0.000 0.472 465 L N 0.902 122.126 121.223 0.003 0.000 2.131 465 L HA -0.219 4.122 4.340 0.002 0.000 0.210 465 L C 2.457 179.175 176.870 -0.253 0.000 1.092 465 L CA 1.853 56.560 54.840 -0.221 0.000 0.759 465 L CB -0.852 41.189 42.059 -0.030 0.000 0.903 465 L HN 0.272 nan 8.230 nan 0.000 0.435 466 K N -0.059 120.266 120.400 -0.126 0.000 2.305 466 K HA -0.064 4.257 4.320 0.002 0.000 0.199 466 K C 2.173 178.696 176.600 -0.127 0.000 1.047 466 K CA 1.188 57.410 56.287 -0.109 0.000 0.976 466 K CB -0.128 32.343 32.500 -0.049 0.000 0.765 466 K HN 0.201 nan 8.250 nan 0.000 0.474 467 S N 0.953 116.562 115.700 -0.152 0.000 2.402 467 S HA -0.030 4.441 4.470 0.002 0.000 0.229 467 S C 1.611 176.078 174.600 -0.222 0.000 1.021 467 S CA 0.504 58.614 58.200 -0.151 0.000 0.974 467 S CB -0.070 63.066 63.200 -0.107 0.000 0.800 467 S HN 0.159 nan 8.310 nan 0.000 0.484 468 K N 1.686 121.865 120.400 -0.368 0.000 2.551 468 K HA 0.185 4.507 4.320 0.002 0.000 0.192 468 K C 0.069 176.543 176.600 -0.209 0.000 1.027 468 K CA 0.034 56.129 56.287 -0.320 0.000 1.059 468 K CB -0.820 31.395 32.500 -0.476 0.000 0.831 468 K HN 0.458 nan 8.250 nan 0.000 0.508 469 N N 0.597 119.195 118.700 -0.170 0.000 2.735 469 N HA -0.209 4.532 4.740 0.002 0.000 0.248 469 N C -0.568 174.870 175.510 -0.120 0.000 1.083 469 N CA 0.622 53.605 53.050 -0.112 0.000 0.703 469 N CB -1.765 36.680 38.487 -0.069 0.000 1.005 469 N HN 0.242 nan 8.380 nan 0.000 0.550 470 L N -0.255 120.861 121.223 -0.178 0.000 2.416 470 L HA 0.398 4.739 4.340 0.002 0.000 0.262 470 L C 1.327 178.145 176.870 -0.087 0.000 1.093 470 L CA -0.708 54.041 54.840 -0.151 0.000 0.801 470 L CB 0.803 42.715 42.059 -0.245 0.000 1.191 470 L HN -0.040 nan 8.230 nan 0.000 0.459 471 R N 1.073 121.542 120.500 -0.051 0.000 2.265 471 R HA 0.499 4.840 4.340 0.002 0.000 0.314 471 R C -1.305 174.986 176.300 -0.016 0.000 1.053 471 R CA -0.306 55.777 56.100 -0.027 0.000 0.931 471 R CB 1.143 31.435 30.300 -0.013 0.000 1.024 471 R HN 0.354 nan 8.270 nan 0.000 0.457 472 V N 3.526 123.433 119.914 -0.011 0.000 2.735 472 V HA 0.541 4.662 4.120 0.002 0.000 0.310 472 V C -0.369 175.726 176.094 0.002 0.000 1.061 472 V CA -0.883 61.418 62.300 0.003 0.000 0.913 472 V CB 2.166 33.992 31.823 0.004 0.000 1.005 472 V HN 0.659 nan 8.190 nan 0.000 0.428 473 K N 2.767 123.172 120.400 0.008 0.000 2.571 473 K HA 0.750 5.071 4.320 0.002 0.000 0.289 473 K C -1.221 175.382 176.600 0.005 0.000 1.028 473 K CA -0.400 55.888 56.287 0.003 0.000 0.895 473 K CB 2.521 35.023 32.500 0.003 0.000 1.534 473 K HN 1.093 nan 8.250 nan 0.000 0.421 474 N N 0.000 118.700 118.700 0.000 0.000 1.763 474 N HA 0.000 4.741 4.740 0.002 0.000 0.220 474 N CA 0.000 53.052 53.050 0.003 0.000 0.885 474 N CB 0.000 38.488 38.487 0.001 0.000 1.341 474 N HN 0.000 nan 8.380 nan 0.000 0.667