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 2r5o_1_A DATA FIRST_RESID 264 DATA SEQUENCE MSLDEIEDVY HTRPGYRPEE YRWGQGGAKI IDYHIQSAGV DFPPSLTGNQ DATA SEQUENCE QTDFLMKVVF EYDFDCVVPG ILIKTLDGLF LYGTNSFLAS EGRENISVSR DATA SEQUENCE GDVRVFKFSL PVDLNSGDYL LSFGISAGNP QTDMTPLDRR YDSIILHVTK DATA SEQUENCE SMDFWGVIDL KSSFTSY 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 264 M HA 0.000 nan 4.480 nan 0.000 0.227 264 M C 0.000 176.251 176.300 -0.082 0.000 1.140 264 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 264 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 265 S N 2.356 118.020 115.700 -0.060 0.000 2.488 265 S HA 0.368 4.837 4.470 -0.003 0.000 0.278 265 S C 0.938 175.512 174.600 -0.043 0.000 1.259 265 S CA -0.462 57.709 58.200 -0.049 0.000 1.061 265 S CB 0.393 63.571 63.200 -0.037 0.000 0.910 265 S HN 0.718 nan 8.310 nan 0.000 0.491 266 L N 3.534 124.731 121.223 -0.044 0.000 2.376 266 L HA 0.021 4.359 4.340 -0.003 0.000 0.219 266 L C 1.029 177.885 176.870 -0.022 0.000 1.133 266 L CA 0.611 55.429 54.840 -0.037 0.000 0.816 266 L CB -0.224 41.812 42.059 -0.038 0.000 0.933 266 L HN 0.548 nan 8.230 nan 0.000 0.449 267 D N 0.132 120.519 120.400 -0.022 0.000 2.328 267 D HA 0.069 4.708 4.640 -0.003 0.000 0.221 267 D C 0.194 176.486 176.300 -0.013 0.000 1.072 267 D CA 0.393 54.384 54.000 -0.015 0.000 0.850 267 D CB 0.303 41.094 40.800 -0.015 0.000 0.922 267 D HN 0.405 nan 8.370 nan 0.000 0.516 268 E N 0.454 120.645 120.200 -0.016 0.000 2.199 268 E HA 0.356 4.705 4.350 -0.003 0.000 0.265 268 E C 0.683 177.276 176.600 -0.011 0.000 0.882 268 E CA -0.368 56.024 56.400 -0.013 0.000 0.759 268 E CB 2.315 32.005 29.700 -0.016 0.000 1.148 268 E HN 0.055 nan 8.360 nan 0.000 0.412 269 I N -0.840 119.726 120.570 -0.007 0.000 4.081 269 I HA 0.312 4.480 4.170 -0.003 0.000 0.333 269 I C 0.497 176.613 176.117 -0.001 0.000 1.413 269 I CA -0.327 60.969 61.300 -0.007 0.000 1.110 269 I CB 0.434 38.429 38.000 -0.008 0.000 1.082 269 I HN 0.326 nan 8.210 nan 0.000 0.402 270 E N 2.834 123.036 120.200 0.004 0.000 2.392 270 E HA -0.085 4.264 4.350 -0.003 0.000 0.264 270 E C -0.431 176.186 176.600 0.028 0.000 1.024 270 E CA -0.251 56.158 56.400 0.015 0.000 0.903 270 E CB 0.620 30.327 29.700 0.013 0.000 0.963 270 E HN 0.221 nan 8.360 nan 0.000 0.432 271 D N 4.464 124.893 120.400 0.049 0.000 2.435 271 D HA 0.014 4.652 4.640 -0.003 0.000 0.230 271 D C 0.454 176.825 176.300 0.120 0.000 1.215 271 D CA -0.177 53.873 54.000 0.083 0.000 0.947 271 D CB 0.525 41.368 40.800 0.072 0.000 1.048 271 D HN 0.286 nan 8.370 nan 0.000 0.512 272 V N 2.278 122.223 119.914 0.052 0.000 3.542 272 V HA 0.120 4.239 4.120 -0.003 0.000 0.296 272 V C 1.800 177.807 176.094 -0.145 0.000 1.364 272 V CA -0.272 61.968 62.300 -0.099 0.000 1.118 272 V CB -1.172 30.586 31.823 -0.109 0.000 0.972 272 V HN 0.398 nan 8.190 nan 0.000 0.430 273 Y N 2.956 123.202 120.300 -0.089 0.000 2.139 273 Y HA -0.351 4.197 4.550 -0.003 0.000 0.282 273 Y C 2.838 178.619 175.900 -0.199 0.000 1.179 273 Y CA 2.684 60.789 58.100 0.008 0.000 1.161 273 Y CB -0.148 38.409 38.460 0.160 0.000 0.970 273 Y HN 0.663 nan 8.280 nan 0.000 0.511 274 H N -1.912 117.019 119.070 -0.232 0.000 2.545 274 H HA -0.053 4.502 4.556 -0.003 0.000 0.282 274 H C 1.670 176.745 175.328 -0.422 0.000 1.020 274 H CA 1.473 56.962 56.048 -0.933 0.000 1.243 274 H CB -0.940 28.414 29.762 -0.680 0.000 1.377 274 H HN 0.459 nan 8.280 nan 0.000 0.581 275 T N -1.604 112.536 114.554 -0.689 0.000 3.081 275 T HA 0.144 4.493 4.350 -0.003 0.000 0.250 275 T C 0.932 175.455 174.700 -0.296 0.000 1.100 275 T CA -0.550 61.287 62.100 -0.438 0.000 1.038 275 T CB 0.234 68.835 68.868 -0.446 0.000 0.962 275 T HN 0.015 nan 8.240 nan 0.000 0.516 276 R N 2.186 122.492 120.500 -0.323 0.000 2.528 276 R HA 0.483 4.822 4.340 -0.003 0.000 0.271 276 R C -2.837 173.244 176.300 -0.365 0.000 1.056 276 R CA -2.992 52.793 56.100 -0.526 0.000 1.117 276 R CB -0.429 29.308 30.300 -0.937 0.000 1.085 276 R HN 0.165 nan 8.270 nan 0.000 0.530 277 P HA 0.071 nan 4.420 nan 0.000 0.265 277 P C 0.587 177.884 177.300 -0.007 0.000 1.193 277 P CA 0.802 63.707 63.100 -0.324 0.000 0.765 277 P CB 0.472 31.874 31.700 -0.496 0.000 0.823 278 G N 1.693 110.556 108.800 0.105 0.000 2.199 278 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.254 278 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.254 278 G C 0.028 175.040 174.900 0.187 0.000 0.982 278 G CA -0.185 45.006 45.100 0.152 0.000 0.632 278 G HN 0.586 nan 8.290 nan 0.000 0.529 279 Y N 2.587 122.989 120.300 0.171 0.000 2.610 279 Y HA 0.486 5.035 4.550 -0.001 0.000 0.332 279 Y C 0.887 176.873 175.900 0.144 0.000 1.201 279 Y CA -0.057 58.167 58.100 0.207 0.000 1.465 279 Y CB 0.454 39.070 38.460 0.260 0.000 1.283 279 Y HN 0.267 nan 8.280 nan 0.000 0.563 280 R N 7.865 127.890 120.500 -0.792 0.000 2.265 280 R HA 0.213 4.552 4.340 -0.003 0.000 0.328 280 R C -2.100 173.689 176.300 -0.850 0.000 0.969 280 R CA -1.749 53.998 56.100 -0.587 0.000 0.832 280 R CB 1.074 31.180 30.300 -0.324 0.000 1.139 280 R HN 0.523 nan 8.270 nan 0.000 0.457 281 P HA -0.132 nan 4.420 nan 0.000 0.223 281 P C 0.054 177.332 177.300 -0.036 0.000 1.144 281 P CA 1.015 64.089 63.100 -0.045 0.000 0.783 281 P CB 0.363 32.117 31.700 0.091 0.000 0.771 282 E N -0.151 119.996 120.200 -0.089 0.000 2.511 282 E HA -0.074 4.275 4.350 -0.003 0.000 0.196 282 E C 0.509 177.102 176.600 -0.011 0.000 1.066 282 E CA 0.025 56.401 56.400 -0.040 0.000 0.871 282 E CB -0.870 28.799 29.700 -0.052 0.000 0.863 282 E HN 0.547 nan 8.360 nan 0.000 0.520 283 E N 0.735 120.913 120.200 -0.038 0.000 2.508 283 E HA -0.196 4.152 4.350 -0.003 0.000 0.266 283 E C -0.588 176.151 176.600 0.232 0.000 1.010 283 E CA 0.023 56.464 56.400 0.068 0.000 0.955 283 E CB 0.279 30.033 29.700 0.089 0.000 0.946 283 E HN 0.058 nan 8.360 nan 0.000 0.454 284 Y N 3.385 123.780 120.300 0.159 0.000 2.587 284 Y HA 0.295 4.843 4.550 -0.003 0.000 0.328 284 Y C -0.726 175.367 175.900 0.322 0.000 0.980 284 Y CA -1.723 56.517 58.100 0.233 0.000 1.272 284 Y CB 0.428 39.056 38.460 0.280 0.000 1.094 284 Y HN 0.608 nan 8.280 nan 0.000 0.503 285 R N 6.828 127.521 120.500 0.321 0.000 2.308 285 R HA 0.360 4.698 4.340 -0.003 0.000 0.305 285 R C -1.006 175.367 176.300 0.121 0.000 1.053 285 R CA -0.249 55.928 56.100 0.127 0.000 0.957 285 R CB 0.642 30.994 30.300 0.087 0.000 1.022 285 R HN 0.775 nan 8.270 nan 0.000 0.461 286 W N 2.255 123.421 121.300 -0.224 0.000 2.988 286 W HA 0.706 5.365 4.660 -0.002 0.000 0.355 286 W C -1.259 175.177 176.519 -0.139 0.000 1.233 286 W CA -0.715 56.500 57.345 -0.216 0.000 1.176 286 W CB 0.720 29.919 29.460 -0.435 0.000 1.477 286 W HN 0.877 nan 8.180 nan 0.000 0.582 287 G N -0.039 108.730 108.800 -0.052 0.000 2.353 287 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.308 287 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.308 287 G C -0.422 174.464 174.900 -0.024 0.000 1.418 287 G CA -0.602 44.347 45.100 -0.252 0.000 0.966 287 G HN 0.531 nan 8.290 nan 0.000 0.638 288 Q N -0.409 119.373 119.800 -0.031 0.000 2.432 288 Q HA 0.363 4.701 4.340 -0.003 0.000 0.205 288 Q C 1.405 177.431 176.000 0.044 0.000 0.945 288 Q CA 0.953 56.775 55.803 0.032 0.000 0.924 288 Q CB 0.410 29.170 28.738 0.038 0.000 1.016 288 Q HN 2.032 nan 8.270 nan 0.000 0.503 289 G N -0.962 107.851 108.800 0.022 0.000 2.757 289 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.638 289 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.638 289 G C 0.415 175.416 174.900 0.168 0.000 1.344 289 G CA -0.410 44.735 45.100 0.074 0.000 0.855 289 G HN 0.552 nan 8.290 nan 0.000 0.537 290 G N -2.070 106.893 108.800 0.272 0.000 2.213 290 G HA2 0.468 4.426 3.960 -0.003 0.000 0.226 290 G HA3 0.468 4.426 3.960 -0.003 0.000 0.226 290 G C 0.775 175.935 174.900 0.434 0.000 0.992 290 G CA 1.240 46.667 45.100 0.545 0.000 0.632 290 G HN 2.904 nan 8.290 nan 0.000 0.511 291 A N -0.757 122.147 122.820 0.140 0.000 2.612 291 A HA 0.829 5.147 4.320 -0.003 0.000 0.293 291 A C -0.990 176.511 177.584 -0.137 0.000 1.075 291 A CA -0.326 51.668 52.037 -0.072 0.000 0.680 291 A CB 1.333 20.174 19.000 -0.265 0.000 1.279 291 A HN 0.467 nan 8.150 nan 0.000 0.411 292 K N 0.948 121.226 120.400 -0.203 0.000 2.482 292 K HA 0.528 4.847 4.320 -0.003 0.000 0.251 292 K C -1.348 175.157 176.600 -0.158 0.000 0.936 292 K CA -0.385 55.814 56.287 -0.148 0.000 0.791 292 K CB 2.241 34.687 32.500 -0.090 0.000 1.213 292 K HN 0.598 nan 8.250 nan 0.000 0.428 293 I N 5.547 126.044 120.570 -0.123 0.000 2.347 293 I HA 0.075 4.243 4.170 -0.003 0.000 0.294 293 I C 1.291 177.422 176.117 0.023 0.000 1.090 293 I CA 0.047 61.322 61.300 -0.043 0.000 1.314 293 I CB 0.131 38.122 38.000 -0.015 0.000 1.423 293 I HN 0.653 nan 8.210 nan 0.000 0.503 294 I N 0.720 121.335 120.570 0.075 0.000 3.941 294 I HA 0.427 4.596 4.170 -0.003 0.000 0.321 294 I C 0.091 176.333 176.117 0.208 0.000 1.284 294 I CA 0.271 61.636 61.300 0.108 0.000 1.226 294 I CB 0.274 38.294 38.000 0.032 0.000 1.045 294 I HN 0.404 nan 8.210 nan 0.000 0.420 295 D N 0.134 120.696 120.400 0.271 0.000 2.653 295 D HA 0.392 5.030 4.640 -0.003 0.000 0.258 295 D C -1.670 174.751 176.300 0.202 0.000 1.252 295 D CA -0.333 53.782 54.000 0.192 0.000 0.777 295 D CB 2.041 42.871 40.800 0.049 0.000 1.339 295 D HN 0.150 nan 8.370 nan 0.000 0.422 296 Y N -0.778 119.490 120.300 -0.054 0.000 2.655 296 Y HA 0.784 5.333 4.550 -0.001 0.000 0.336 296 Y C -1.581 174.427 175.900 0.180 0.000 1.154 296 Y CA -0.980 57.087 58.100 -0.055 0.000 1.055 296 Y CB 1.529 39.889 38.460 -0.165 0.000 1.295 296 Y HN 0.447 nan 8.280 nan 0.000 0.465 297 H N 0.926 120.089 119.070 0.156 0.000 2.974 297 H HA 0.740 5.295 4.556 -0.002 0.000 0.366 297 H C -1.928 173.358 175.328 -0.071 0.000 1.155 297 H CA -0.762 55.195 56.048 -0.152 0.000 1.186 297 H CB 1.761 31.380 29.762 -0.238 0.000 1.799 297 H HN 0.821 nan 8.280 nan 0.000 0.541 298 I N 3.718 123.824 120.570 -0.773 0.000 2.498 298 I HA 0.353 4.521 4.170 -0.003 0.000 0.290 298 I C -0.899 174.850 176.117 -0.615 0.000 1.032 298 I CA -0.566 60.485 61.300 -0.416 0.000 1.073 298 I CB 2.045 40.002 38.000 -0.071 0.000 1.251 298 I HN 0.493 nan 8.210 nan 0.000 0.426 299 Q N 3.862 123.458 119.800 -0.339 0.000 2.345 299 Q HA 0.609 4.947 4.340 -0.003 0.000 0.275 299 Q C -1.752 174.143 176.000 -0.175 0.000 1.063 299 Q CA -0.478 55.195 55.803 -0.217 0.000 0.819 299 Q CB 2.688 31.384 28.738 -0.069 0.000 1.356 299 Q HN 0.643 nan 8.270 nan 0.000 0.418 300 S N 1.188 116.819 115.700 -0.114 0.000 2.572 300 S HA 0.624 5.093 4.470 -0.003 0.000 0.274 300 S C -0.745 173.831 174.600 -0.041 0.000 1.150 300 S CA 0.550 58.701 58.200 -0.083 0.000 0.944 300 S CB 1.361 64.513 63.200 -0.080 0.000 1.071 300 S HN 1.322 nan 8.310 nan 0.000 0.479 301 A N 2.604 125.408 122.820 -0.028 0.000 2.832 301 A HA 0.042 4.360 4.320 -0.003 0.000 0.280 301 A C 1.728 179.305 177.584 -0.012 0.000 1.464 301 A CA 1.599 53.628 52.037 -0.013 0.000 0.804 301 A CB -2.279 16.718 19.000 -0.005 0.000 1.020 301 A HN 2.750 nan 8.150 nan 0.000 0.563 302 G N -3.786 105.004 108.800 -0.017 0.000 2.179 302 G HA2 -0.055 3.904 3.960 -0.003 0.000 0.260 302 G HA3 -0.055 3.904 3.960 -0.003 0.000 0.260 302 G C 0.402 175.298 174.900 -0.007 0.000 0.977 302 G CA 0.560 45.653 45.100 -0.011 0.000 0.641 302 G HN 1.862 nan 8.290 nan 0.000 0.533 303 V N 2.228 122.134 119.914 -0.012 0.000 2.406 303 V HA 0.353 4.471 4.120 -0.003 0.000 0.272 303 V C 0.069 176.146 176.094 -0.028 0.000 1.043 303 V CA -0.913 61.384 62.300 -0.005 0.000 0.915 303 V CB 1.496 33.320 31.823 0.002 0.000 0.988 303 V HN 0.264 nan 8.190 nan 0.000 0.466 304 D N 4.809 125.204 120.400 -0.008 0.000 2.351 304 D HA 0.263 4.902 4.640 -0.003 0.000 0.251 304 D C 0.247 176.513 176.300 -0.057 0.000 1.137 304 D CA -0.107 53.844 54.000 -0.081 0.000 0.879 304 D CB 0.774 41.617 40.800 0.072 0.000 1.181 304 D HN 0.449 nan 8.370 nan 0.000 0.448 305 F N 0.109 119.947 119.950 -0.187 0.000 2.829 305 F HA -0.195 4.329 4.527 -0.004 0.000 0.237 305 F C -1.582 174.193 175.800 -0.042 0.000 1.017 305 F CA -0.345 57.577 58.000 -0.130 0.000 0.882 305 F CB -1.885 37.034 39.000 -0.135 0.000 0.795 305 F HN 0.249 nan 8.300 nan 0.000 0.848 306 P HA 0.049 nan 4.420 nan 0.000 0.270 306 P C -1.476 175.898 177.300 0.123 0.000 1.223 306 P CA -0.891 62.261 63.100 0.086 0.000 0.785 306 P CB 0.548 32.275 31.700 0.045 0.000 0.923 307 P HA -0.038 nan 4.420 nan 0.000 0.229 307 P C 0.293 177.697 177.300 0.173 0.000 1.160 307 P CA 0.849 64.024 63.100 0.125 0.000 0.777 307 P CB 0.292 32.031 31.700 0.065 0.000 0.814 308 S N -1.302 114.483 115.700 0.140 0.000 2.625 308 S HA 0.592 5.060 4.470 -0.003 0.000 0.271 308 S C -1.088 173.583 174.600 0.117 0.000 1.161 308 S CA -0.989 57.311 58.200 0.167 0.000 0.820 308 S CB 1.127 64.413 63.200 0.142 0.000 1.137 308 S HN -0.093 nan 8.310 nan 0.000 0.470 309 L N 1.633 122.931 121.223 0.124 0.000 2.296 309 L HA 0.507 4.845 4.340 -0.003 0.000 0.286 309 L C -0.056 176.863 176.870 0.082 0.000 1.023 309 L CA -0.685 54.208 54.840 0.089 0.000 0.812 309 L CB 1.809 43.932 42.059 0.107 0.000 1.223 309 L HN 0.719 nan 8.230 nan 0.000 0.421 310 T N 1.886 116.474 114.554 0.057 0.000 2.870 310 T HA 0.176 4.525 4.350 -0.003 0.000 0.300 310 T C 0.754 175.490 174.700 0.060 0.000 0.989 310 T CA -0.304 61.827 62.100 0.051 0.000 1.139 310 T CB 1.039 69.929 68.868 0.037 0.000 0.920 310 T HN 0.766 nan 8.240 nan 0.000 0.537 311 G N 2.318 111.159 108.800 0.068 0.000 2.265 311 G HA2 0.127 4.085 3.960 -0.003 0.000 0.240 311 G HA3 0.127 4.085 3.960 -0.003 0.000 0.240 311 G C 0.519 175.472 174.900 0.088 0.000 1.270 311 G CA -0.335 44.821 45.100 0.093 0.000 0.901 311 G HN 1.023 nan 8.290 nan 0.000 0.507 312 N N -0.685 118.061 118.700 0.077 0.000 2.984 312 N HA -0.203 4.535 4.740 -0.003 0.000 0.227 312 N C 0.673 176.205 175.510 0.036 0.000 0.903 312 N CA 1.164 54.246 53.050 0.052 0.000 0.995 312 N CB -0.743 37.781 38.487 0.062 0.000 1.065 312 N HN 0.740 nan 8.380 nan 0.000 0.585 313 Q N 1.402 121.225 119.800 0.038 0.000 2.288 313 Q HA 0.260 4.598 4.340 -0.003 0.000 0.254 313 Q C -0.251 175.763 176.000 0.024 0.000 0.932 313 Q CA -0.413 55.407 55.803 0.027 0.000 0.902 313 Q CB 0.838 29.590 28.738 0.023 0.000 1.203 313 Q HN 0.092 nan 8.270 nan 0.000 0.415 314 Q N 1.676 121.486 119.800 0.018 0.000 2.274 314 Q HA 0.091 4.429 4.340 -0.003 0.000 0.280 314 Q C -1.278 174.717 176.000 -0.009 0.000 1.047 314 Q CA 1.004 56.819 55.803 0.020 0.000 0.907 314 Q CB 0.746 29.495 28.738 0.017 0.000 1.171 314 Q HN 0.566 nan 8.270 nan 0.000 0.381 315 T N 4.285 118.828 114.554 -0.018 0.000 2.861 315 T HA 0.365 4.713 4.350 -0.003 0.000 0.287 315 T C -1.343 173.220 174.700 -0.229 0.000 1.003 315 T CA -0.893 61.096 62.100 -0.185 0.000 0.977 315 T CB 0.972 69.660 68.868 -0.301 0.000 0.996 315 T HN 0.440 nan 8.240 nan 0.000 0.448 316 D N 1.942 122.173 120.400 -0.281 0.000 2.232 316 D HA 0.403 5.042 4.640 -0.003 0.000 0.242 316 D C -0.876 175.273 176.300 -0.253 0.000 1.093 316 D CA -0.172 53.754 54.000 -0.123 0.000 0.845 316 D CB 0.948 41.734 40.800 -0.023 0.000 1.124 316 D HN 0.334 nan 8.370 nan 0.000 0.467 317 F N 2.094 122.215 119.950 0.285 0.000 2.382 317 F HA 0.348 4.873 4.527 -0.003 0.000 0.361 317 F C -0.228 175.889 175.800 0.528 0.000 1.109 317 F CA -0.835 57.430 58.000 0.442 0.000 1.031 317 F CB 0.870 40.130 39.000 0.433 0.000 1.234 317 F HN -0.016 nan 8.300 nan 0.000 0.445 318 L N 4.981 126.508 121.223 0.508 0.000 2.334 318 L HA 0.705 5.043 4.340 -0.003 0.000 0.276 318 L C -0.240 176.640 176.870 0.016 0.000 1.014 318 L CA -0.649 54.352 54.840 0.268 0.000 0.815 318 L CB 1.755 43.909 42.059 0.159 0.000 1.268 318 L HN 0.558 nan 8.230 nan 0.000 0.428 319 M N 1.030 120.580 119.600 -0.083 0.000 2.457 319 M HA 0.632 5.111 4.480 -0.003 0.000 0.300 319 M C -1.009 175.275 176.300 -0.027 0.000 1.141 319 M CA -0.771 54.388 55.300 -0.234 0.000 0.901 319 M CB 2.291 34.592 32.600 -0.499 0.000 1.687 319 M HN 0.399 nan 8.290 nan 0.000 0.449 320 K N 2.431 122.824 120.400 -0.011 0.000 2.244 320 K HA 0.751 5.070 4.320 -0.003 0.000 0.260 320 K C -1.862 174.726 176.600 -0.021 0.000 0.951 320 K CA -0.651 55.613 56.287 -0.039 0.000 0.826 320 K CB 1.875 34.358 32.500 -0.030 0.000 1.108 320 K HN 0.759 nan 8.250 nan 0.000 0.433 321 V N 4.040 123.911 119.914 -0.071 0.000 2.656 321 V HA 0.375 4.494 4.120 -0.003 0.000 0.307 321 V C -0.913 175.023 176.094 -0.263 0.000 1.051 321 V CA -1.053 61.135 62.300 -0.188 0.000 0.893 321 V CB 1.696 33.374 31.823 -0.242 0.000 0.999 321 V HN 0.591 nan 8.190 nan 0.000 0.426 322 V N 5.290 125.025 119.914 -0.298 0.000 2.435 322 V HA 0.637 4.756 4.120 -0.003 0.000 0.290 322 V C -1.089 174.813 176.094 -0.321 0.000 1.030 322 V CA -0.289 61.898 62.300 -0.188 0.000 0.881 322 V CB 1.323 33.105 31.823 -0.069 0.000 0.983 322 V HN 0.651 nan 8.190 nan 0.000 0.445 323 F N 4.570 124.579 119.950 0.099 0.000 2.420 323 F HA 0.454 4.979 4.527 -0.003 0.000 0.342 323 F C 1.217 177.076 175.800 0.098 0.000 1.113 323 F CA -0.230 57.877 58.000 0.179 0.000 1.059 323 F CB 1.799 40.960 39.000 0.268 0.000 1.128 323 F HN 0.645 nan 8.300 nan 0.000 0.475 324 E N 2.334 122.662 120.200 0.213 0.000 2.400 324 E HA 0.025 4.374 4.350 -0.003 0.000 0.195 324 E C -0.777 175.540 176.600 -0.472 0.000 1.012 324 E CA 0.555 56.854 56.400 -0.168 0.000 0.875 324 E CB 0.415 29.928 29.700 -0.311 0.000 0.859 324 E HN 0.620 nan 8.360 nan 0.000 0.498 325 Y N -0.059 120.307 120.300 0.111 0.000 2.609 325 Y HA 0.259 4.808 4.550 -0.001 0.000 0.342 325 Y C -0.388 175.355 175.900 -0.261 0.000 1.058 325 Y CA -1.460 56.532 58.100 -0.181 0.000 1.055 325 Y CB 0.970 39.153 38.460 -0.462 0.000 1.292 325 Y HN -0.193 nan 8.280 nan 0.000 0.476 326 D N 1.257 121.580 120.400 -0.128 0.000 2.414 326 D HA 0.253 4.892 4.640 -0.003 0.000 0.242 326 D C -1.153 174.899 176.300 -0.413 0.000 1.129 326 D CA 0.884 54.793 54.000 -0.153 0.000 0.885 326 D CB 0.206 40.950 40.800 -0.093 0.000 1.198 326 D HN 0.215 nan 8.370 nan 0.000 0.437 327 F N 0.439 120.386 119.950 -0.005 0.000 2.569 327 F HA 0.182 4.707 4.527 -0.003 0.000 0.312 327 F C 1.124 176.890 175.800 -0.057 0.000 1.109 327 F CA -0.859 57.128 58.000 -0.022 0.000 0.919 327 F CB 1.825 40.810 39.000 -0.025 0.000 1.211 327 F HN 0.054 nan 8.300 nan 0.000 0.446 328 D N 0.608 121.092 120.400 0.140 0.000 2.234 328 D HA -0.037 4.601 4.640 -0.003 0.000 0.205 328 D C 0.192 176.518 176.300 0.043 0.000 0.962 328 D CA 1.236 55.273 54.000 0.062 0.000 0.855 328 D CB 0.399 41.221 40.800 0.037 0.000 0.951 328 D HN 0.291 nan 8.370 nan 0.000 0.500 329 C N 1.620 120.950 119.300 0.050 0.000 2.919 329 C HA 0.432 4.891 4.460 -0.003 0.000 0.337 329 C C -0.507 174.457 174.990 -0.043 0.000 1.039 329 C CA -0.838 58.178 59.018 -0.003 0.000 1.373 329 C CB -0.481 27.247 27.740 -0.020 0.000 1.843 329 C HN 0.040 nan 8.230 nan 0.000 0.493 330 V N 4.041 123.906 119.914 -0.081 0.000 2.612 330 V HA 0.908 5.026 4.120 -0.003 0.000 0.301 330 V C -0.508 175.499 176.094 -0.144 0.000 1.046 330 V CA -0.286 61.933 62.300 -0.136 0.000 0.946 330 V CB 1.726 33.458 31.823 -0.153 0.000 1.003 330 V HN 0.506 nan 8.190 nan 0.000 0.459 331 V N 5.831 125.660 119.914 -0.142 0.000 2.439 331 V HA 0.412 4.531 4.120 -0.003 0.000 0.277 331 V C -2.352 173.681 176.094 -0.101 0.000 1.008 331 V CA -1.132 61.104 62.300 -0.106 0.000 0.846 331 V CB 1.494 33.286 31.823 -0.051 0.000 1.031 331 V HN 0.904 nan 8.190 nan 0.000 0.441 332 P HA 0.504 nan 4.420 nan 0.000 0.274 332 P C 0.031 177.472 177.300 0.235 0.000 1.231 332 P CA 0.273 63.369 63.100 -0.005 0.000 0.790 332 P CB 1.946 33.560 31.700 -0.144 0.000 0.951 333 G N 0.710 109.616 108.800 0.178 0.000 2.684 333 G HA2 0.711 4.670 3.960 -0.003 0.000 0.290 333 G HA3 0.711 4.670 3.960 -0.003 0.000 0.290 333 G C -1.276 173.482 174.900 -0.237 0.000 1.425 333 G CA -0.927 44.151 45.100 -0.038 0.000 0.822 333 G HN 0.615 nan 8.290 nan 0.000 0.482 334 I N -2.156 118.116 120.570 -0.497 0.000 2.865 334 I HA 0.845 5.013 4.170 -0.003 0.000 0.302 334 I C -1.327 174.602 176.117 -0.314 0.000 1.140 334 I CA -1.361 59.652 61.300 -0.478 0.000 1.021 334 I CB 2.452 40.005 38.000 -0.746 0.000 1.233 334 I HN 0.353 nan 8.210 nan 0.000 0.427 335 L N 4.785 125.871 121.223 -0.229 0.000 2.401 335 L HA 0.653 4.992 4.340 -0.003 0.000 0.266 335 L C -0.969 175.844 176.870 -0.095 0.000 0.991 335 L CA -0.620 54.189 54.840 -0.052 0.000 0.818 335 L CB 2.573 44.638 42.059 0.011 0.000 1.321 335 L HN 0.542 nan 8.230 nan 0.000 0.413 336 I N 2.231 122.826 120.570 0.041 0.000 2.466 336 I HA 0.477 4.646 4.170 -0.003 0.000 0.289 336 I C -0.725 175.482 176.117 0.151 0.000 1.026 336 I CA -0.573 60.733 61.300 0.010 0.000 1.078 336 I CB 2.163 40.134 38.000 -0.048 0.000 1.249 336 I HN 0.560 nan 8.210 nan 0.000 0.429 337 K N 3.024 123.496 120.400 0.120 0.000 2.482 337 K HA 0.551 4.870 4.320 -0.003 0.000 0.257 337 K C -0.409 176.309 176.600 0.197 0.000 0.969 337 K CA -0.885 55.502 56.287 0.167 0.000 0.842 337 K CB 2.503 35.052 32.500 0.081 0.000 1.359 337 K HN 0.695 nan 8.250 nan 0.000 0.441 338 T N -1.306 113.367 114.554 0.197 0.000 2.754 338 T HA 0.122 4.470 4.350 -0.003 0.000 0.286 338 T C 1.241 175.950 174.700 0.015 0.000 0.997 338 T CA -0.540 61.637 62.100 0.129 0.000 0.982 338 T CB 0.352 69.284 68.868 0.106 0.000 1.027 338 T HN 0.315 nan 8.240 nan 0.000 0.529 339 L N 0.476 121.663 121.223 -0.061 0.000 2.131 339 L HA 0.037 4.375 4.340 -0.003 0.000 0.210 339 L C 1.987 178.840 176.870 -0.029 0.000 1.092 339 L CA 1.681 56.484 54.840 -0.061 0.000 0.759 339 L CB -0.773 41.235 42.059 -0.086 0.000 0.903 339 L HN 0.689 nan 8.230 nan 0.000 0.435 340 D N -0.873 119.520 120.400 -0.010 0.000 2.328 340 D HA 0.205 4.843 4.640 -0.003 0.000 0.226 340 D C 1.554 177.870 176.300 0.026 0.000 1.066 340 D CA 0.896 54.900 54.000 0.006 0.000 0.861 340 D CB 0.355 41.161 40.800 0.009 0.000 0.912 340 D HN 0.338 nan 8.370 nan 0.000 0.521 341 G N 1.039 109.861 108.800 0.036 0.000 2.159 341 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.227 341 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.227 341 G C 0.106 175.063 174.900 0.096 0.000 0.986 341 G CA -0.119 45.013 45.100 0.054 0.000 0.651 341 G HN 0.319 nan 8.290 nan 0.000 0.523 342 L N 1.559 122.849 121.223 0.111 0.000 2.410 342 L HA 0.624 4.962 4.340 -0.003 0.000 0.273 342 L C 0.419 177.428 176.870 0.232 0.000 1.144 342 L CA -0.708 54.223 54.840 0.151 0.000 0.863 342 L CB 0.240 42.375 42.059 0.128 0.000 1.140 342 L HN 0.195 nan 8.230 nan 0.000 0.463 343 F N 6.326 126.309 119.950 0.055 0.000 2.434 343 F HA 0.186 4.712 4.527 -0.003 0.000 0.358 343 F C 0.543 176.376 175.800 0.055 0.000 1.136 343 F CA -0.696 57.334 58.000 0.050 0.000 1.157 343 F CB 0.679 39.705 39.000 0.043 0.000 1.167 343 F HN 0.613 nan 8.300 nan 0.000 0.539 344 L N 6.272 127.595 121.223 0.166 0.000 2.145 344 L HA 0.040 4.378 4.340 -0.003 0.000 0.201 344 L C -0.751 176.078 176.870 -0.069 0.000 1.075 344 L CA 0.440 55.292 54.840 0.021 0.000 0.773 344 L CB -0.037 42.056 42.059 0.056 0.000 0.936 344 L HN 0.575 nan 8.230 nan 0.000 0.451 345 Y N -0.475 119.671 120.300 -0.257 0.000 2.474 345 Y HA 0.583 5.132 4.550 -0.003 0.000 0.326 345 Y C -0.665 175.138 175.900 -0.162 0.000 1.160 345 Y CA -1.061 56.865 58.100 -0.291 0.000 1.056 345 Y CB 1.525 39.878 38.460 -0.178 0.000 1.330 345 Y HN -0.122 nan 8.280 nan 0.000 0.447 346 G N 2.280 110.617 108.800 -0.771 0.000 2.667 346 G HA2 0.599 4.558 3.960 -0.003 0.000 0.298 346 G HA3 0.599 4.558 3.960 -0.003 0.000 0.298 346 G C -1.574 172.872 174.900 -0.756 0.000 1.377 346 G CA -0.503 44.287 45.100 -0.516 0.000 0.964 346 G HN 0.751 nan 8.290 nan 0.000 0.493 347 T N -0.680 113.550 114.554 -0.539 0.000 2.711 347 T HA 0.662 5.010 4.350 -0.003 0.000 0.302 347 T C -1.358 173.270 174.700 -0.120 0.000 1.373 347 T CA -0.486 61.438 62.100 -0.294 0.000 1.000 347 T CB 1.795 70.512 68.868 -0.251 0.000 1.483 347 T HN 1.203 nan 8.240 nan 0.000 0.499 348 N N -1.010 117.743 118.700 0.089 0.000 2.972 348 N HA 0.374 5.113 4.740 -0.003 0.000 0.262 348 N C 1.046 176.769 175.510 0.354 0.000 1.478 348 N CA 0.026 53.215 53.050 0.233 0.000 0.841 348 N CB 0.479 39.048 38.487 0.137 0.000 1.512 348 N HN 0.499 nan 8.380 nan 0.000 0.548 349 S N -0.802 115.078 115.700 0.300 0.000 2.383 349 S HA -0.180 4.289 4.470 -0.003 0.000 0.229 349 S C 1.505 176.193 174.600 0.146 0.000 1.030 349 S CA 0.928 59.212 58.200 0.141 0.000 1.002 349 S CB -0.818 62.385 63.200 0.005 0.000 0.829 349 S HN 0.489 nan 8.310 nan 0.000 0.467 350 F N 2.538 122.511 119.950 0.037 0.000 2.084 350 F HA 0.134 4.659 4.527 -0.003 0.000 0.296 350 F C 2.012 177.837 175.800 0.041 0.000 1.111 350 F CA 1.098 59.114 58.000 0.026 0.000 1.224 350 F CB -0.432 38.576 39.000 0.013 0.000 0.991 350 F HN 0.122 nan 8.300 nan 0.000 0.471 351 L N -0.133 121.127 121.223 0.062 0.000 2.027 351 L HA -0.159 4.179 4.340 -0.003 0.000 0.206 351 L C 2.788 179.641 176.870 -0.028 0.000 1.074 351 L CA 1.221 56.042 54.840 -0.032 0.000 0.745 351 L CB -1.367 40.732 42.059 0.067 0.000 0.898 351 L HN 0.218 nan 8.230 nan 0.000 0.433 352 A N 0.068 122.932 122.820 0.073 0.000 1.972 352 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 352 A C 2.350 179.956 177.584 0.036 0.000 1.169 352 A CA 1.905 54.012 52.037 0.116 0.000 0.635 352 A CB -0.531 18.618 19.000 0.248 0.000 0.810 352 A HN 0.515 nan 8.150 nan 0.000 0.446 353 S N -1.149 114.537 115.700 -0.024 0.000 2.605 353 S HA 0.199 4.667 4.470 -0.003 0.000 0.217 353 S C 0.243 174.765 174.600 -0.129 0.000 0.958 353 S CA 0.596 58.761 58.200 -0.058 0.000 0.919 353 S CB -0.437 62.735 63.200 -0.047 0.000 0.780 353 S HN 0.563 nan 8.310 nan 0.000 0.507 354 E N 0.165 120.248 120.200 -0.194 0.000 2.586 354 E HA -0.215 4.133 4.350 -0.003 0.000 0.259 354 E C 0.820 177.208 176.600 -0.354 0.000 1.107 354 E CA 0.366 56.619 56.400 -0.245 0.000 0.754 354 E CB -2.012 27.613 29.700 -0.124 0.000 1.335 354 E HN 1.042 nan 8.360 nan 0.000 0.411 355 G N -0.226 108.214 108.800 -0.600 0.000 2.176 355 G HA2 -0.423 3.536 3.960 -0.003 0.000 0.253 355 G HA3 -0.423 3.536 3.960 -0.003 0.000 0.253 355 G C 0.702 175.521 174.900 -0.136 0.000 0.979 355 G CA 0.658 45.418 45.100 -0.567 0.000 0.641 355 G HN 0.389 nan 8.290 nan 0.000 0.530 356 R N 0.435 120.872 120.500 -0.104 0.000 2.066 356 R HA -0.009 4.330 4.340 -0.003 0.000 0.232 356 R C 0.459 176.771 176.300 0.020 0.000 1.131 356 R CA 1.244 57.329 56.100 -0.025 0.000 0.955 356 R CB -0.110 30.173 30.300 -0.028 0.000 0.851 356 R HN 0.422 nan 8.270 nan 0.000 0.432 357 E N 1.424 121.641 120.200 0.029 0.000 2.259 357 E HA 0.031 4.379 4.350 -0.003 0.000 0.281 357 E C -1.124 175.539 176.600 0.105 0.000 1.037 357 E CA -0.030 56.404 56.400 0.056 0.000 0.854 357 E CB 1.283 31.006 29.700 0.039 0.000 1.051 357 E HN 0.196 nan 8.360 nan 0.000 0.409 358 N N 3.260 122.006 118.700 0.077 0.000 2.410 358 N HA 0.331 5.070 4.740 -0.003 0.000 0.287 358 N C -1.496 174.040 175.510 0.043 0.000 1.044 358 N CA -0.381 52.710 53.050 0.069 0.000 0.881 358 N CB 0.863 39.390 38.487 0.066 0.000 1.405 358 N HN 0.294 nan 8.380 nan 0.000 0.490 359 I N 2.140 122.725 120.570 0.025 0.000 2.382 359 I HA 0.377 4.545 4.170 -0.003 0.000 0.286 359 I C -0.356 175.757 176.117 -0.007 0.000 1.002 359 I CA -0.564 60.750 61.300 0.024 0.000 1.135 359 I CB 1.724 39.745 38.000 0.035 0.000 1.288 359 I HN 0.385 nan 8.210 nan 0.000 0.448 360 S N 5.399 121.096 115.700 -0.005 0.000 2.549 360 S HA 0.788 5.257 4.470 -0.003 0.000 0.297 360 S C -0.267 174.295 174.600 -0.063 0.000 1.115 360 S CA -0.739 57.449 58.200 -0.021 0.000 1.059 360 S CB 2.355 65.555 63.200 -0.001 0.000 1.046 360 S HN 0.502 nan 8.310 nan 0.000 0.506 361 V N -0.627 119.228 119.914 -0.099 0.000 3.078 361 V HA 0.860 4.979 4.120 -0.003 0.000 0.311 361 V C -0.497 175.566 176.094 -0.052 0.000 1.138 361 V CA -0.735 61.471 62.300 -0.157 0.000 1.007 361 V CB 1.839 33.336 31.823 -0.545 0.000 1.045 361 V HN 0.722 nan 8.190 nan 0.000 0.432 362 S N 1.177 116.867 115.700 -0.017 0.000 2.638 362 S HA 0.630 5.098 4.470 -0.003 0.000 0.298 362 S C -0.142 174.496 174.600 0.063 0.000 1.111 362 S CA -0.805 57.404 58.200 0.015 0.000 1.027 362 S CB 1.437 64.644 63.200 0.011 0.000 1.064 362 S HN 1.037 nan 8.310 nan 0.000 0.525 363 R N 0.475 121.002 120.500 0.045 0.000 2.523 363 R HA 0.244 4.583 4.340 -0.003 0.000 0.281 363 R C 1.260 177.590 176.300 0.051 0.000 0.969 363 R CA 1.549 57.674 56.100 0.042 0.000 1.093 363 R CB -0.597 29.692 30.300 -0.018 0.000 0.917 363 R HN 1.018 nan 8.270 nan 0.000 0.408 364 G N 2.781 111.627 108.800 0.076 0.000 2.225 364 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.254 364 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.254 364 G C -0.317 174.646 174.900 0.106 0.000 0.988 364 G CA 0.232 45.370 45.100 0.064 0.000 0.625 364 G HN 0.697 nan 8.290 nan 0.000 0.527 365 D N 0.278 120.778 120.400 0.166 0.000 2.423 365 D HA 0.454 5.092 4.640 -0.003 0.000 0.238 365 D C 0.461 176.912 176.300 0.252 0.000 1.142 365 D CA 0.320 54.427 54.000 0.179 0.000 0.884 365 D CB 1.633 42.531 40.800 0.162 0.000 1.199 365 D HN 0.247 nan 8.370 nan 0.000 0.438 366 V N 3.964 123.965 119.914 0.145 0.000 2.448 366 V HA 0.488 4.607 4.120 -0.003 0.000 0.295 366 V C 0.167 176.288 176.094 0.045 0.000 1.025 366 V CA -0.752 61.603 62.300 0.091 0.000 0.859 366 V CB 1.535 33.370 31.823 0.020 0.000 0.988 366 V HN 0.365 nan 8.190 nan 0.000 0.431 367 R N 2.985 123.487 120.500 0.004 0.000 2.795 367 R HA 0.764 5.103 4.340 -0.003 0.000 0.275 367 R C -1.424 174.576 176.300 -0.500 0.000 0.981 367 R CA -0.753 55.201 56.100 -0.244 0.000 0.917 367 R CB 2.467 32.602 30.300 -0.276 0.000 1.202 367 R HN 0.443 nan 8.270 nan 0.000 0.469 368 V N 2.899 122.468 119.914 -0.576 0.000 2.513 368 V HA 0.572 4.690 4.120 -0.003 0.000 0.299 368 V C -0.917 174.787 176.094 -0.650 0.000 1.035 368 V CA -0.605 61.405 62.300 -0.483 0.000 0.889 368 V CB 1.445 33.138 31.823 -0.216 0.000 0.988 368 V HN 0.476 nan 8.190 nan 0.000 0.440 369 F N 2.787 122.760 119.950 0.040 0.000 2.540 369 F HA 0.663 5.190 4.527 -0.001 0.000 0.317 369 F C -0.007 175.810 175.800 0.029 0.000 1.104 369 F CA -0.984 57.024 58.000 0.013 0.000 0.913 369 F CB 1.928 40.959 39.000 0.053 0.000 1.170 369 F HN 0.296 nan 8.300 nan 0.000 0.450 370 K N 2.966 123.438 120.400 0.119 0.000 2.426 370 K HA 0.624 4.943 4.320 -0.003 0.000 0.254 370 K C -1.995 174.598 176.600 -0.012 0.000 0.936 370 K CA -0.421 55.945 56.287 0.133 0.000 0.801 370 K CB 1.035 33.589 32.500 0.090 0.000 1.139 370 K HN 0.511 nan 8.250 nan 0.000 0.424 371 F N 1.833 121.982 119.950 0.332 0.000 2.411 371 F HA 0.325 4.850 4.527 -0.003 0.000 0.352 371 F C 0.358 176.363 175.800 0.342 0.000 1.123 371 F CA -0.546 57.643 58.000 0.316 0.000 1.044 371 F CB 2.185 41.388 39.000 0.338 0.000 1.135 371 F HN 0.331 nan 8.300 nan 0.000 0.461 372 S N 5.380 121.303 115.700 0.372 0.000 2.478 372 S HA 0.890 5.359 4.470 -0.003 0.000 0.312 372 S C -1.126 173.624 174.600 0.250 0.000 1.094 372 S CA -0.516 57.846 58.200 0.271 0.000 1.081 372 S CB 0.474 63.760 63.200 0.143 0.000 1.007 372 S HN 0.578 nan 8.310 nan 0.000 0.475 373 L N 2.416 123.788 121.223 0.249 0.000 2.518 373 L HA 0.816 5.154 4.340 -0.003 0.000 0.257 373 L C -3.056 173.883 176.870 0.115 0.000 0.980 373 L CA -1.991 52.944 54.840 0.158 0.000 0.837 373 L CB 1.606 43.749 42.059 0.140 0.000 1.410 373 L HN 0.314 nan 8.230 nan 0.000 0.410 374 P HA 0.173 nan 4.420 nan 0.000 0.282 374 P C -0.460 176.843 177.300 0.005 0.000 1.262 374 P CA -0.140 62.972 63.100 0.020 0.000 0.773 374 P CB 1.554 33.250 31.700 -0.007 0.000 0.879 375 V N 4.128 124.063 119.914 0.036 0.000 2.149 375 V HA 0.029 4.148 4.120 -0.003 0.000 0.245 375 V C 0.517 176.606 176.094 -0.009 0.000 1.349 375 V CA 0.369 62.680 62.300 0.018 0.000 1.289 375 V CB -1.070 30.796 31.823 0.072 0.000 1.401 375 V HN 0.429 nan 8.190 nan 0.000 0.501 376 D N 4.559 124.930 120.400 -0.049 0.000 2.845 376 D HA 0.348 4.986 4.640 -0.003 0.000 0.235 376 D C -0.102 176.193 176.300 -0.010 0.000 1.158 376 D CA 0.436 54.420 54.000 -0.027 0.000 0.990 376 D CB 0.216 40.970 40.800 -0.078 0.000 1.094 376 D HN 0.402 nan 8.370 nan 0.000 0.486 377 L N 0.231 121.481 121.223 0.045 0.000 2.350 377 L HA 0.374 4.713 4.340 -0.003 0.000 0.260 377 L C 0.530 177.555 176.870 0.257 0.000 1.015 377 L CA -1.146 53.724 54.840 0.051 0.000 0.821 377 L CB 1.870 43.723 42.059 -0.343 0.000 1.370 377 L HN -0.114 nan 8.230 nan 0.000 0.416 378 N N -0.011 118.888 118.700 0.333 0.000 2.381 378 N HA 0.172 4.910 4.740 -0.003 0.000 0.254 378 N C -0.433 175.151 175.510 0.124 0.000 1.264 378 N CA -0.107 53.002 53.050 0.098 0.000 0.942 378 N CB 0.988 39.516 38.487 0.067 0.000 1.190 378 N HN 0.526 nan 8.380 nan 0.000 0.495 379 S N -0.458 115.217 115.700 -0.042 0.000 2.558 379 S HA 0.469 4.938 4.470 -0.003 0.000 0.291 379 S C 0.597 175.229 174.600 0.053 0.000 1.306 379 S CA 0.538 58.749 58.200 0.018 0.000 1.056 379 S CB -0.016 63.142 63.200 -0.069 0.000 0.836 379 S HN 0.805 nan 8.310 nan 0.000 0.504 380 G N 2.472 111.307 108.800 0.060 0.000 2.350 380 G HA2 0.249 4.207 3.960 -0.003 0.000 0.282 380 G HA3 0.249 4.207 3.960 -0.003 0.000 0.282 380 G C -2.418 172.361 174.900 -0.200 0.000 1.314 380 G CA -0.915 44.115 45.100 -0.117 0.000 0.915 380 G HN 0.539 nan 8.290 nan 0.000 0.499 381 D N -0.144 119.990 120.400 -0.443 0.000 2.248 381 D HA 0.737 5.376 4.640 -0.003 0.000 0.246 381 D C -0.960 174.911 176.300 -0.715 0.000 1.027 381 D CA 0.204 54.004 54.000 -0.333 0.000 0.853 381 D CB 1.522 42.251 40.800 -0.118 0.000 1.243 381 D HN 0.334 nan 8.370 nan 0.000 0.462 382 Y N -0.222 120.050 120.300 -0.047 0.000 2.609 382 Y HA 0.508 5.056 4.550 -0.003 0.000 0.342 382 Y C -0.357 175.482 175.900 -0.101 0.000 1.058 382 Y CA -1.060 57.008 58.100 -0.053 0.000 1.055 382 Y CB 1.558 39.999 38.460 -0.031 0.000 1.292 382 Y HN 0.043 nan 8.280 nan 0.000 0.476 383 L N 3.228 124.478 121.223 0.044 0.000 2.313 383 L HA 0.525 4.864 4.340 -0.003 0.000 0.283 383 L C -1.180 175.617 176.870 -0.122 0.000 1.013 383 L CA -0.805 53.987 54.840 -0.079 0.000 0.816 383 L CB 1.558 43.536 42.059 -0.135 0.000 1.236 383 L HN 0.381 nan 8.230 nan 0.000 0.419 384 L N 2.579 123.691 121.223 -0.185 0.000 2.325 384 L HA 0.622 4.961 4.340 -0.003 0.000 0.278 384 L C -0.336 176.352 176.870 -0.303 0.000 1.023 384 L CA 0.333 54.995 54.840 -0.296 0.000 0.811 384 L CB 1.968 43.798 42.059 -0.382 0.000 1.249 384 L HN 0.520 nan 8.230 nan 0.000 0.431 385 S N 3.897 119.404 115.700 -0.321 0.000 2.513 385 S HA 0.706 5.175 4.470 -0.003 0.000 0.299 385 S C -1.092 173.350 174.600 -0.263 0.000 1.087 385 S CA -0.262 57.826 58.200 -0.188 0.000 1.012 385 S CB 1.079 64.256 63.200 -0.039 0.000 1.044 385 S HN 0.373 nan 8.310 nan 0.000 0.485 386 F N 1.174 121.138 119.950 0.025 0.000 2.495 386 F HA 0.747 5.273 4.527 -0.001 0.000 0.327 386 F C 0.777 176.575 175.800 -0.002 0.000 1.103 386 F CA -0.426 57.599 58.000 0.041 0.000 0.949 386 F CB 2.097 41.206 39.000 0.182 0.000 1.142 386 F HN 0.710 nan 8.300 nan 0.000 0.457 387 G N 2.139 111.043 108.800 0.175 0.000 2.619 387 G HA2 0.687 4.646 3.960 -0.003 0.000 0.296 387 G HA3 0.687 4.646 3.960 -0.003 0.000 0.296 387 G C -2.309 172.593 174.900 0.004 0.000 1.334 387 G CA -0.721 44.381 45.100 0.004 0.000 0.934 387 G HN 0.511 nan 8.290 nan 0.000 0.476 388 I N 0.381 120.898 120.570 -0.088 0.000 2.533 388 I HA 0.730 4.899 4.170 -0.003 0.000 0.290 388 I C -0.308 175.716 176.117 -0.156 0.000 1.056 388 I CA -0.226 61.022 61.300 -0.086 0.000 1.057 388 I CB 2.077 40.044 38.000 -0.055 0.000 1.240 388 I HN 0.460 nan 8.210 nan 0.000 0.423 389 S N 4.680 120.295 115.700 -0.142 0.000 2.704 389 S HA 1.005 5.473 4.470 -0.003 0.000 0.296 389 S C -1.162 173.326 174.600 -0.186 0.000 1.138 389 S CA -0.619 57.482 58.200 -0.165 0.000 0.875 389 S CB 1.857 64.983 63.200 -0.124 0.000 1.151 389 S HN 0.891 nan 8.310 nan 0.000 0.500 390 A N -0.162 122.547 122.820 -0.184 0.000 2.486 390 A HA 0.991 5.309 4.320 -0.003 0.000 0.300 390 A C 0.126 177.673 177.584 -0.062 0.000 1.048 390 A CA -0.039 51.897 52.037 -0.169 0.000 0.696 390 A CB 1.184 19.978 19.000 -0.344 0.000 1.278 390 A HN 1.823 nan 8.150 nan 0.000 0.405 391 G N 0.876 109.652 108.800 -0.039 0.000 2.225 391 G HA2 0.081 4.040 3.960 -0.003 0.000 0.203 391 G HA3 0.081 4.040 3.960 -0.003 0.000 0.203 391 G C -0.991 173.863 174.900 -0.076 0.000 1.335 391 G CA -0.186 44.898 45.100 -0.027 0.000 1.183 391 G HN 1.173 nan 8.290 nan 0.000 0.488 392 N N 2.186 120.832 118.700 -0.090 0.000 2.462 392 N HA 0.409 5.147 4.740 -0.003 0.000 0.242 392 N C -1.275 174.120 175.510 -0.192 0.000 1.010 392 N CA -1.637 51.324 53.050 -0.149 0.000 0.939 392 N CB 2.183 40.604 38.487 -0.109 0.000 1.127 392 N HN 0.083 nan 8.380 nan 0.000 0.509 393 P HA -0.138 nan 4.420 nan 0.000 0.218 393 P C 0.663 177.857 177.300 -0.176 0.000 1.148 393 P CA 1.401 64.335 63.100 -0.276 0.000 0.822 393 P CB 0.476 31.895 31.700 -0.469 0.000 0.784 394 Q N -1.013 118.669 119.800 -0.198 0.000 2.245 394 Q HA -0.025 4.313 4.340 -0.003 0.000 0.201 394 Q C 1.607 177.579 176.000 -0.047 0.000 0.955 394 Q CA 1.942 57.697 55.803 -0.081 0.000 0.870 394 Q CB -0.223 28.478 28.738 -0.063 0.000 0.945 394 Q HN 0.391 nan 8.270 nan 0.000 0.461 395 T N -4.893 109.625 114.554 -0.061 0.000 3.074 395 T HA 0.095 4.444 4.350 -0.003 0.000 0.258 395 T C -0.134 174.547 174.700 -0.032 0.000 0.891 395 T CA -0.046 62.032 62.100 -0.036 0.000 0.867 395 T CB 0.602 69.449 68.868 -0.035 0.000 1.261 395 T HN -0.020 nan 8.240 nan 0.000 0.537 396 D N 0.453 120.827 120.400 -0.043 0.000 2.826 396 D HA 0.323 4.961 4.640 -0.003 0.000 0.239 396 D C -1.367 174.913 176.300 -0.033 0.000 1.329 396 D CA -0.105 53.878 54.000 -0.029 0.000 0.854 396 D CB 0.688 41.474 40.800 -0.025 0.000 1.494 396 D HN 0.391 nan 8.370 nan 0.000 0.540 397 M N 1.649 121.232 119.600 -0.029 0.000 2.253 397 M HA 0.418 4.897 4.480 -0.003 0.000 0.314 397 M C -0.983 175.305 176.300 -0.020 0.000 1.019 397 M CA -0.313 54.966 55.300 -0.036 0.000 0.932 397 M CB 1.815 34.384 32.600 -0.051 0.000 1.606 397 M HN 0.003 nan 8.290 nan 0.000 0.430 398 T N 6.531 121.070 114.554 -0.025 0.000 2.771 398 T HA 0.439 4.788 4.350 -0.003 0.000 0.291 398 T C -2.578 172.079 174.700 -0.071 0.000 0.954 398 T CA -0.995 61.095 62.100 -0.018 0.000 1.045 398 T CB 0.632 69.506 68.868 0.010 0.000 0.917 398 T HN 0.431 nan 8.240 nan 0.000 0.484 399 P HA 0.237 nan 4.420 nan 0.000 0.282 399 P C 0.180 177.333 177.300 -0.245 0.000 1.262 399 P CA -0.290 62.667 63.100 -0.239 0.000 0.773 399 P CB 1.037 32.509 31.700 -0.379 0.000 0.879 400 L N 1.574 122.644 121.223 -0.254 0.000 2.262 400 L HA 0.295 4.633 4.340 -0.003 0.000 0.197 400 L C 0.749 177.483 176.870 -0.227 0.000 1.073 400 L CA 1.033 55.763 54.840 -0.184 0.000 0.800 400 L CB -0.127 41.828 42.059 -0.173 0.000 0.987 400 L HN 0.326 nan 8.230 nan 0.000 0.470 401 D N -0.151 120.073 120.400 -0.294 0.000 2.890 401 D HA 0.288 4.926 4.640 -0.003 0.000 0.233 401 D C -1.204 174.858 176.300 -0.397 0.000 1.306 401 D CA -0.419 53.393 54.000 -0.313 0.000 0.929 401 D CB 1.398 42.074 40.800 -0.208 0.000 1.512 401 D HN -0.173 nan 8.370 nan 0.000 0.568 402 R N 3.569 123.722 120.500 -0.578 0.000 2.473 402 R HA 0.395 4.733 4.340 -0.003 0.000 0.303 402 R C -0.322 175.778 176.300 -0.333 0.000 1.002 402 R CA -0.540 55.197 56.100 -0.605 0.000 0.884 402 R CB 1.432 30.917 30.300 -1.357 0.000 1.173 402 R HN 0.385 nan 8.270 nan 0.000 0.464 403 R N 2.755 123.192 120.500 -0.105 0.000 3.070 403 R HA 0.158 4.497 4.340 -0.003 0.000 0.252 403 R C -0.521 175.856 176.300 0.127 0.000 1.370 403 R CA -0.546 55.550 56.100 -0.007 0.000 1.482 403 R CB 0.355 30.579 30.300 -0.127 0.000 1.220 403 R HN 0.404 nan 8.270 nan 0.000 0.622 404 Y N 2.989 123.313 120.300 0.040 0.000 2.335 404 Y HA -0.015 4.534 4.550 -0.003 0.000 0.331 404 Y C 0.257 176.196 175.900 0.066 0.000 1.094 404 Y CA -0.268 57.872 58.100 0.066 0.000 1.253 404 Y CB 0.586 39.128 38.460 0.137 0.000 1.203 404 Y HN 0.549 nan 8.280 nan 0.000 0.508 405 D N 2.816 122.930 120.400 -0.476 0.000 2.686 405 D HA -0.216 4.423 4.640 -0.003 0.000 0.235 405 D C 0.748 176.936 176.300 -0.187 0.000 1.160 405 D CA 1.376 55.122 54.000 -0.424 0.000 0.645 405 D CB -1.200 39.261 40.800 -0.564 0.000 1.039 405 D HN 0.597 nan 8.370 nan 0.000 0.423 406 S N -1.498 114.147 115.700 -0.092 0.000 2.535 406 S HA 0.283 4.751 4.470 -0.003 0.000 0.214 406 S C 0.790 175.359 174.600 -0.053 0.000 0.980 406 S CA -0.259 57.938 58.200 -0.005 0.000 0.907 406 S CB 0.910 64.258 63.200 0.245 0.000 0.790 406 S HN 0.371 nan 8.310 nan 0.000 0.510 407 I N 1.259 121.765 120.570 -0.108 0.000 2.619 407 I HA 0.493 4.662 4.170 -0.003 0.000 0.292 407 I C -1.349 174.698 176.117 -0.117 0.000 1.100 407 I CA -1.049 60.184 61.300 -0.112 0.000 1.043 407 I CB 2.231 40.109 38.000 -0.203 0.000 1.239 407 I HN 0.068 nan 8.210 nan 0.000 0.420 408 I N 6.928 127.435 120.570 -0.104 0.000 2.353 408 I HA 0.431 4.599 4.170 -0.003 0.000 0.293 408 I C -0.963 175.020 176.117 -0.223 0.000 0.992 408 I CA -0.044 61.157 61.300 -0.165 0.000 1.268 408 I CB 0.714 38.605 38.000 -0.182 0.000 1.387 408 I HN 0.368 nan 8.210 nan 0.000 0.478 409 L N 7.491 128.598 121.223 -0.193 0.000 2.329 409 L HA 0.506 4.844 4.340 -0.003 0.000 0.279 409 L C -0.769 175.985 176.870 -0.193 0.000 1.014 409 L CA -0.864 53.906 54.840 -0.117 0.000 0.814 409 L CB 1.304 43.426 42.059 0.104 0.000 1.257 409 L HN 0.494 nan 8.230 nan 0.000 0.424 410 H N 2.594 121.752 119.070 0.147 0.000 2.481 410 H HA 0.472 5.027 4.556 -0.003 0.000 0.333 410 H C -0.735 174.683 175.328 0.149 0.000 1.066 410 H CA -0.572 55.546 56.048 0.117 0.000 1.209 410 H CB 2.429 32.230 29.762 0.065 0.000 1.445 410 H HN 0.194 nan 8.280 nan 0.000 0.488 411 V N 3.482 123.568 119.914 0.287 0.000 2.459 411 V HA 0.327 4.445 4.120 -0.003 0.000 0.295 411 V C 0.323 176.502 176.094 0.142 0.000 1.029 411 V CA -0.692 61.741 62.300 0.221 0.000 0.874 411 V CB 1.847 33.840 31.823 0.283 0.000 0.985 411 V HN 0.948 nan 8.190 nan 0.000 0.438 412 T N 2.270 116.880 114.554 0.092 0.000 2.887 412 T HA 0.815 5.163 4.350 -0.003 0.000 0.288 412 T C -0.775 173.936 174.700 0.017 0.000 1.021 412 T CA -0.945 61.179 62.100 0.040 0.000 1.000 412 T CB 2.272 71.158 68.868 0.031 0.000 1.034 412 T HN 0.599 nan 8.240 nan 0.000 0.467 413 K N 0.385 120.772 120.400 -0.021 0.000 2.533 413 K HA 0.519 4.837 4.320 -0.003 0.000 0.272 413 K C 0.896 177.467 176.600 -0.048 0.000 0.985 413 K CA -0.801 55.462 56.287 -0.038 0.000 0.876 413 K CB 2.110 34.549 32.500 -0.101 0.000 1.452 413 K HN 0.650 nan 8.250 nan 0.000 0.439 414 S N 0.370 116.047 115.700 -0.037 0.000 2.371 414 S HA 0.106 4.575 4.470 -0.003 0.000 0.221 414 S C 0.745 175.311 174.600 -0.057 0.000 1.036 414 S CA 0.371 58.549 58.200 -0.036 0.000 0.965 414 S CB 0.043 63.233 63.200 -0.016 0.000 0.845 414 S HN 0.501 nan 8.310 nan 0.000 0.475 415 M N 2.665 122.228 119.600 -0.063 0.000 2.085 415 M HA 0.432 4.910 4.480 -0.003 0.000 0.309 415 M C -1.708 174.494 176.300 -0.163 0.000 0.947 415 M CA -0.616 54.637 55.300 -0.078 0.000 0.918 415 M CB 1.682 34.269 32.600 -0.023 0.000 1.504 415 M HN 0.010 nan 8.290 nan 0.000 0.420 416 D N 3.041 123.295 120.400 -0.243 0.000 2.372 416 D HA 0.329 4.968 4.640 -0.003 0.000 0.243 416 D C -0.304 175.795 176.300 -0.335 0.000 1.121 416 D CA 0.422 54.151 54.000 -0.453 0.000 0.898 416 D CB 0.661 41.235 40.800 -0.377 0.000 1.202 416 D HN 0.239 nan 8.370 nan 0.000 0.428 417 F N -0.837 119.122 119.950 0.015 0.000 2.321 417 F HA 0.638 5.163 4.527 -0.003 0.000 0.318 417 F C 0.045 175.890 175.800 0.074 0.000 1.129 417 F CA -1.467 56.588 58.000 0.092 0.000 1.074 417 F CB 0.041 39.108 39.000 0.112 0.000 1.432 417 F HN 0.187 nan 8.300 nan 0.000 0.502 418 W N 0.796 122.265 121.300 0.282 0.000 2.338 418 W HA 0.540 5.198 4.660 -0.002 0.000 0.307 418 W C 0.475 177.126 176.519 0.219 0.000 1.167 418 W CA 0.505 57.952 57.345 0.169 0.000 1.208 418 W CB 0.715 30.236 29.460 0.102 0.000 1.228 418 W HN 1.001 nan 8.180 nan 0.000 0.499 419 G N 0.391 109.394 108.800 0.339 0.000 2.416 419 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.203 419 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.203 419 G C -0.648 174.413 174.900 0.268 0.000 1.227 419 G CA -0.259 45.008 45.100 0.277 0.000 1.041 419 G HN 0.975 nan 8.290 nan 0.000 0.546 420 V N 0.228 120.296 119.914 0.257 0.000 3.371 420 V HA 0.516 4.635 4.120 -0.003 0.000 0.246 420 V C 0.910 177.162 176.094 0.263 0.000 1.303 420 V CA 1.573 64.032 62.300 0.264 0.000 1.156 420 V CB -0.015 31.938 31.823 0.216 0.000 0.929 420 V HN 1.210 nan 8.190 nan 0.000 0.459 421 I N -0.798 119.870 120.570 0.164 0.000 2.493 421 I HA 0.646 4.814 4.170 -0.003 0.000 0.298 421 I C -1.040 175.007 176.117 -0.115 0.000 0.998 421 I CA -0.614 60.712 61.300 0.043 0.000 1.137 421 I CB 1.583 39.578 38.000 -0.008 0.000 1.310 421 I HN -0.063 nan 8.210 nan 0.000 0.445 422 D N 5.658 125.929 120.400 -0.215 0.000 2.396 422 D HA 0.323 4.962 4.640 -0.003 0.000 0.225 422 D C 0.447 176.567 176.300 -0.301 0.000 1.121 422 D CA -0.216 53.462 54.000 -0.537 0.000 0.853 422 D CB 1.359 41.882 40.800 -0.462 0.000 1.043 422 D HN 0.684 nan 8.370 nan 0.000 0.500 423 L N 3.073 124.130 121.223 -0.276 0.000 2.599 423 L HA 0.106 4.445 4.340 -0.003 0.000 0.230 423 L C 0.908 177.697 176.870 -0.134 0.000 1.141 423 L CA 0.024 54.768 54.840 -0.160 0.000 0.877 423 L CB -0.299 41.691 42.059 -0.115 0.000 1.009 423 L HN 0.445 nan 8.230 nan 0.000 0.447 424 K N 0.361 120.658 120.400 -0.171 0.000 3.162 424 K HA -0.159 4.159 4.320 -0.003 0.000 0.268 424 K C 0.339 176.911 176.600 -0.047 0.000 1.062 424 K CA 0.251 56.480 56.287 -0.097 0.000 0.769 424 K CB -1.618 30.842 32.500 -0.066 0.000 1.274 424 K HN 0.250 nan 8.250 nan 0.000 0.478 425 S N 0.984 116.659 115.700 -0.041 0.000 2.562 425 S HA 0.241 4.710 4.470 -0.003 0.000 0.281 425 S C 0.582 175.209 174.600 0.046 0.000 1.333 425 S CA 0.003 58.207 58.200 0.007 0.000 1.052 425 S CB 0.730 63.944 63.200 0.023 0.000 0.884 425 S HN 0.412 nan 8.310 nan 0.000 0.506 426 S N 3.637 119.373 115.700 0.061 0.000 2.707 426 S HA 0.762 5.230 4.470 -0.003 0.000 0.276 426 S C -0.769 173.935 174.600 0.172 0.000 1.179 426 S CA -0.709 57.549 58.200 0.097 0.000 0.992 426 S CB 0.964 64.198 63.200 0.056 0.000 1.030 426 S HN 0.707 nan 8.310 nan 0.000 0.554 427 F N -0.012 119.947 119.950 0.015 0.000 2.596 427 F HA 0.644 5.170 4.527 -0.003 0.000 0.311 427 F C -0.530 175.287 175.800 0.028 0.000 1.116 427 F CA -0.059 57.952 58.000 0.019 0.000 0.957 427 F CB 2.008 41.019 39.000 0.018 0.000 1.250 427 F HN 0.901 nan 8.300 nan 0.000 0.444 428 T N 2.920 116.892 114.554 -0.970 0.000 2.868 428 T HA 0.733 5.081 4.350 -0.003 0.000 0.306 428 T C -1.537 172.632 174.700 -0.884 0.000 1.224 428 T CA -0.255 61.432 62.100 -0.688 0.000 1.012 428 T CB 1.379 70.110 68.868 -0.228 0.000 1.221 428 T HN 0.949 nan 8.240 nan 0.000 0.499 429 S N 2.130 117.594 115.700 -0.393 0.000 2.570 429 S HA 0.924 5.392 4.470 -0.003 0.000 0.286 429 S C -1.255 173.358 174.600 0.021 0.000 1.099 429 S CA -0.707 57.371 58.200 -0.203 0.000 0.913 429 S CB 1.695 64.871 63.200 -0.040 0.000 1.085 429 S HN 1.107 nan 8.310 nan 0.000 0.480 430 Y N 0.000 120.252 120.300 -0.081 0.000 2.660 430 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 430 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 430 Y CB 0.000 38.425 38.460 -0.059 0.000 1.050 430 Y HN 0.000 nan 8.280 nan 0.000 0.758