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 2oj5_1_D DATA FIRST_RESID 295 DATA SEQUENCE NLRYPIADVS GGIGMSPNYR FRQSMWIGIV SYSGSGLNWR VQVNSDIFIV DATA SEQUENCE DDYIHICLPA FDGFSIADGG DLSLNFVTGL LPPLLTGDTE PAFHNDVVTY DATA SEQUENCE GAQTVAIGLS SGGTPQYMSK NLWVEQWQDG VLRLRVEGGG SITHSNSKWP DATA SEQUENCE AMTVSYPRSF 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 295 N HA 0.000 nan 4.740 nan 0.000 0.220 295 N C 0.000 175.509 175.510 -0.001 0.000 1.280 295 N CA 0.000 53.051 53.050 0.002 0.000 0.885 295 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 296 L N 1.258 122.483 121.223 0.002 0.000 2.341 296 L HA 0.626 4.967 4.340 0.000 0.000 0.278 296 L C -0.485 176.392 176.870 0.011 0.000 1.005 296 L CA -0.694 54.145 54.840 -0.002 0.000 0.818 296 L CB 2.035 44.092 42.059 -0.004 0.000 1.259 296 L HN -0.242 nan 8.230 nan 0.000 0.418 297 R N 1.532 122.033 120.500 0.002 0.000 2.437 297 R HA 0.315 4.655 4.340 0.000 0.000 0.310 297 R C -0.916 175.400 176.300 0.027 0.000 0.955 297 R CA -0.715 55.403 56.100 0.031 0.000 0.851 297 R CB 1.090 31.404 30.300 0.023 0.000 1.161 297 R HN 0.342 nan 8.270 nan 0.000 0.446 298 Y N 5.248 125.523 120.300 -0.041 0.000 2.904 298 Y HA -0.026 4.524 4.550 0.000 0.000 0.336 298 Y C -1.086 174.750 175.900 -0.106 0.000 1.263 298 Y CA -0.484 57.582 58.100 -0.058 0.000 1.547 298 Y CB 0.773 39.223 38.460 -0.017 0.000 1.272 298 Y HN 0.594 nan 8.280 nan 0.000 0.596 299 P HA 0.069 nan 4.420 nan 0.000 0.257 299 P C -0.473 176.452 177.300 -0.625 0.000 1.281 299 P CA 0.362 62.695 63.100 -1.277 0.000 0.826 299 P CB 0.064 30.822 31.700 -1.570 0.000 1.237 300 I N 1.069 121.420 120.570 -0.365 0.000 2.556 300 I HA 0.407 4.577 4.170 0.000 0.000 0.284 300 I C 0.829 176.884 176.117 -0.105 0.000 1.114 300 I CA -0.642 60.535 61.300 -0.204 0.000 1.418 300 I CB 0.101 38.014 38.000 -0.144 0.000 1.394 300 I HN 0.005 nan 8.210 nan 0.000 0.552 301 A N 5.621 128.401 122.820 -0.068 0.000 2.581 301 A HA 0.398 4.718 4.320 0.000 0.000 0.290 301 A C -1.070 176.511 177.584 -0.006 0.000 1.119 301 A CA -0.698 51.334 52.037 -0.010 0.000 0.670 301 A CB 1.359 20.376 19.000 0.029 0.000 1.280 301 A HN 0.621 nan 8.150 nan 0.000 0.425 302 D N 0.299 120.706 120.400 0.011 0.000 2.308 302 D HA 0.407 5.047 4.640 0.000 0.000 0.251 302 D C 0.830 177.139 176.300 0.015 0.000 1.127 302 D CA 0.681 54.686 54.000 0.010 0.000 0.876 302 D CB 1.572 42.380 40.800 0.013 0.000 1.176 302 D HN 0.646 nan 8.370 nan 0.000 0.446 303 V N 1.594 121.514 119.914 0.011 0.000 3.938 303 V HA 0.256 4.377 4.120 0.000 0.000 0.193 303 V C 1.081 177.183 176.094 0.014 0.000 1.148 303 V CA 0.188 62.498 62.300 0.016 0.000 1.354 303 V CB -0.347 31.485 31.823 0.015 0.000 1.627 303 V HN 0.480 nan 8.190 nan 0.000 0.512 304 S N 0.672 116.377 115.700 0.009 0.000 2.738 304 S HA 0.479 4.950 4.470 0.000 0.000 0.227 304 S C 1.268 175.871 174.600 0.005 0.000 1.311 304 S CA 0.527 58.732 58.200 0.008 0.000 1.249 304 S CB -0.843 62.361 63.200 0.007 0.000 1.030 304 S HN 2.093 nan 8.310 nan 0.000 0.512 305 G N 0.584 109.388 108.800 0.006 0.000 2.166 305 G HA2 -0.171 3.789 3.960 0.000 0.000 0.260 305 G HA3 -0.171 3.789 3.960 0.000 0.000 0.260 305 G C 0.424 175.325 174.900 0.001 0.000 0.986 305 G CA 0.086 45.188 45.100 0.004 0.000 0.683 305 G HN 1.147 nan 8.290 nan 0.000 0.527 306 G N -1.317 107.483 108.800 0.000 0.000 2.730 306 G HA2 0.658 4.618 3.960 0.000 0.000 0.289 306 G HA3 0.658 4.618 3.960 0.000 0.000 0.289 306 G C -0.374 174.522 174.900 -0.007 0.000 1.341 306 G CA -1.087 44.011 45.100 -0.003 0.000 0.932 306 G HN 0.574 nan 8.290 nan 0.000 0.481 307 I N 1.665 122.228 120.570 -0.012 0.000 2.421 307 I HA 0.418 4.588 4.170 0.000 0.000 0.291 307 I C 1.065 177.167 176.117 -0.025 0.000 1.089 307 I CA 0.329 61.617 61.300 -0.020 0.000 1.354 307 I CB 0.643 38.628 38.000 -0.024 0.000 1.413 307 I HN 0.557 nan 8.210 nan 0.000 0.513 308 G N 5.965 114.749 108.800 -0.028 0.000 3.243 308 G HA2 0.622 4.582 3.960 0.000 0.000 0.248 308 G HA3 0.622 4.582 3.960 0.000 0.000 0.248 308 G C -1.151 173.716 174.900 -0.055 0.000 1.267 308 G CA -0.769 44.313 45.100 -0.031 0.000 0.906 308 G HN 0.446 nan 8.290 nan 0.000 0.592 309 M N 1.339 120.912 119.600 -0.046 0.000 2.205 309 M HA 0.507 4.987 4.480 0.000 0.000 0.344 309 M C 0.300 176.584 176.300 -0.027 0.000 1.085 309 M CA -0.512 54.743 55.300 -0.076 0.000 1.001 309 M CB 1.623 34.194 32.600 -0.048 0.000 1.626 309 M HN 0.513 nan 8.290 nan 0.000 0.442 310 S N 6.321 121.980 115.700 -0.068 0.000 2.596 310 S HA 0.115 4.586 4.470 0.000 0.000 0.298 310 S C -1.523 173.144 174.600 0.111 0.000 1.255 310 S CA -1.024 57.190 58.200 0.023 0.000 1.083 310 S CB 0.489 63.688 63.200 -0.002 0.000 0.837 310 S HN 0.628 nan 8.310 nan 0.000 0.499 311 P HA -0.121 nan 4.420 nan 0.000 0.220 311 P C 1.137 178.545 177.300 0.180 0.000 1.148 311 P CA 1.046 64.230 63.100 0.140 0.000 0.803 311 P CB -0.055 31.713 31.700 0.114 0.000 0.782 312 N N -0.417 118.401 118.700 0.196 0.000 2.166 312 N HA -0.230 4.510 4.740 0.000 0.000 0.186 312 N C 1.885 177.536 175.510 0.235 0.000 1.019 312 N CA 0.999 54.177 53.050 0.213 0.000 0.856 312 N CB -0.952 37.686 38.487 0.251 0.000 0.993 312 N HN 0.068 nan 8.380 nan 0.000 0.426 313 Y N 0.791 121.156 120.300 0.109 0.000 2.263 313 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 313 Y C 1.966 177.893 175.900 0.045 0.000 1.130 313 Y CA 1.368 59.485 58.100 0.027 0.000 1.179 313 Y CB -0.035 38.288 38.460 -0.229 0.000 0.998 313 Y HN 0.030 nan 8.280 nan 0.000 0.532 314 R N -1.227 119.338 120.500 0.110 0.000 2.115 314 R HA 0.019 4.359 4.340 0.000 0.000 0.226 314 R C -0.600 175.791 176.300 0.151 0.000 1.100 314 R CA 0.989 57.133 56.100 0.073 0.000 0.980 314 R CB -0.037 30.357 30.300 0.157 0.000 0.875 314 R HN 0.281 nan 8.270 nan 0.000 0.445 315 F N 0.213 120.167 119.950 0.006 0.000 2.639 315 F HA 0.385 4.912 4.527 0.000 0.000 0.326 315 F C -1.487 174.353 175.800 0.067 0.000 1.150 315 F CA -1.002 57.021 58.000 0.039 0.000 1.057 315 F CB 1.487 40.514 39.000 0.045 0.000 1.300 315 F HN -0.319 nan 8.300 nan 0.000 0.486 316 R N 5.092 125.183 120.500 -0.682 0.000 2.533 316 R HA 0.342 4.683 4.340 0.000 0.000 0.288 316 R C -1.809 174.086 176.300 -0.675 0.000 1.039 316 R CA -0.625 55.161 56.100 -0.523 0.000 0.909 316 R CB 2.105 32.278 30.300 -0.212 0.000 1.195 316 R HN 0.856 nan 8.270 nan 0.000 0.438 317 Q N 2.675 122.176 119.800 -0.497 0.000 2.256 317 Q HA 0.459 4.799 4.340 0.000 0.000 0.257 317 Q C -1.302 174.538 176.000 -0.266 0.000 0.936 317 Q CA -0.240 55.347 55.803 -0.360 0.000 0.903 317 Q CB 1.958 30.669 28.738 -0.046 0.000 1.263 317 Q HN 0.601 nan 8.270 nan 0.000 0.440 318 S N 3.053 118.547 115.700 -0.343 0.000 2.903 318 S HA 0.817 5.287 4.470 0.000 0.000 0.314 318 S C -1.567 172.906 174.600 -0.211 0.000 1.177 318 S CA -0.819 57.250 58.200 -0.219 0.000 0.859 318 S CB 1.502 64.586 63.200 -0.193 0.000 1.265 318 S HN 0.746 nan 8.310 nan 0.000 0.584 319 M N 1.310 120.849 119.600 -0.101 0.000 2.465 319 M HA 0.531 5.012 4.480 0.000 0.000 0.284 319 M C -2.639 173.722 176.300 0.101 0.000 1.212 319 M CA -0.392 54.891 55.300 -0.030 0.000 0.910 319 M CB 1.887 34.466 32.600 -0.035 0.000 1.725 319 M HN 0.747 nan 8.290 nan 0.000 0.477 320 W N 6.799 128.072 121.300 -0.044 0.000 2.619 320 W HA 0.717 5.377 4.660 0.000 0.000 0.327 320 W C -2.278 174.262 176.519 0.035 0.000 1.027 320 W CA -0.660 56.697 57.345 0.020 0.000 1.233 320 W CB 0.979 30.501 29.460 0.104 0.000 1.370 320 W HN 0.503 nan 8.180 nan 0.000 0.453 321 I N 7.931 128.221 120.570 -0.466 0.000 2.359 321 I HA 0.733 4.903 4.170 0.000 0.000 0.284 321 I C 0.633 176.219 176.117 -0.884 0.000 1.018 321 I CA -0.368 60.561 61.300 -0.617 0.000 1.173 321 I CB 0.598 38.425 38.000 -0.288 0.000 1.326 321 I HN 0.625 nan 8.210 nan 0.000 0.462 322 G N 6.462 114.450 108.800 -1.353 0.000 2.606 322 G HA2 0.533 4.494 3.960 0.000 0.000 0.300 322 G HA3 0.533 4.494 3.960 0.000 0.000 0.300 322 G C -1.338 173.163 174.900 -0.665 0.000 1.360 322 G CA -0.593 43.904 45.100 -1.006 0.000 0.783 322 G HN 0.175 nan 8.290 nan 0.000 0.484 323 I N 1.418 121.930 120.570 -0.097 0.000 2.315 323 I HA 0.345 4.516 4.170 0.000 0.000 0.291 323 I C 0.074 176.254 176.117 0.104 0.000 1.006 323 I CA -0.698 60.583 61.300 -0.032 0.000 1.265 323 I CB 0.902 38.902 38.000 -0.002 0.000 1.387 323 I HN 0.032 nan 8.210 nan 0.000 0.475 324 V N 6.555 126.448 119.914 -0.035 0.000 2.383 324 V HA 0.300 4.420 4.120 0.000 0.000 0.275 324 V C 0.521 176.524 176.094 -0.151 0.000 1.036 324 V CA -0.340 61.894 62.300 -0.110 0.000 0.889 324 V CB 1.437 33.051 31.823 -0.348 0.000 0.985 324 V HN 0.916 nan 8.190 nan 0.000 0.459 325 S N 4.880 120.473 115.700 -0.178 0.000 2.549 325 S HA 0.722 5.193 4.470 0.000 0.000 0.297 325 S C -1.018 173.360 174.600 -0.370 0.000 1.115 325 S CA -0.708 57.362 58.200 -0.216 0.000 1.059 325 S CB 1.570 64.663 63.200 -0.177 0.000 1.046 325 S HN 0.605 nan 8.310 nan 0.000 0.506 326 Y N 1.049 120.897 120.300 -0.754 0.000 2.393 326 Y HA 0.661 5.211 4.550 0.000 0.000 0.341 326 Y C -0.423 175.125 175.900 -0.587 0.000 0.988 326 Y CA -0.374 57.199 58.100 -0.879 0.000 1.078 326 Y CB 1.969 39.386 38.460 -1.738 0.000 1.203 326 Y HN 0.815 nan 8.280 nan 0.000 0.453 327 S N 3.445 118.445 115.700 -1.166 0.000 2.619 327 S HA 0.816 5.286 4.470 0.000 0.000 0.280 327 S C -1.001 173.116 174.600 -0.805 0.000 1.150 327 S CA -0.100 57.672 58.200 -0.714 0.000 0.978 327 S CB 0.952 63.911 63.200 -0.401 0.000 1.041 327 S HN 1.217 nan 8.310 nan 0.000 0.485 328 G N 1.448 110.043 108.800 -0.342 0.000 2.715 328 G HA2 0.468 4.428 3.960 0.000 0.000 0.297 328 G HA3 0.468 4.428 3.960 0.000 0.000 0.297 328 G C -0.272 174.669 174.900 0.069 0.000 1.386 328 G CA -0.264 44.777 45.100 -0.099 0.000 1.157 328 G HN 1.142 nan 8.290 nan 0.000 0.585 329 S N -0.191 115.528 115.700 0.032 0.000 3.614 329 S HA -0.060 4.410 4.470 0.000 0.000 0.360 329 S C 1.956 176.589 174.600 0.054 0.000 1.023 329 S CA 2.129 60.359 58.200 0.050 0.000 1.114 329 S CB -1.209 62.036 63.200 0.076 0.000 0.907 329 S HN 2.854 nan 8.310 nan 0.000 0.470 330 G N -0.900 107.919 108.800 0.032 0.000 2.184 330 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 330 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 330 G C -0.042 174.900 174.900 0.070 0.000 0.975 330 G CA 0.370 45.491 45.100 0.036 0.000 0.642 330 G HN 0.721 nan 8.290 nan 0.000 0.536 331 L N 1.159 122.453 121.223 0.118 0.000 2.276 331 L HA 0.519 4.859 4.340 0.000 0.000 0.286 331 L C -0.218 176.755 176.870 0.173 0.000 1.061 331 L CA -0.741 54.222 54.840 0.206 0.000 0.807 331 L CB 1.064 43.322 42.059 0.331 0.000 1.177 331 L HN 0.074 nan 8.230 nan 0.000 0.429 332 N N 4.880 123.686 118.700 0.177 0.000 2.310 332 N HA 0.524 5.264 4.740 0.000 0.000 0.292 332 N C -1.558 174.099 175.510 0.245 0.000 1.049 332 N CA -0.495 52.599 53.050 0.073 0.000 0.849 332 N CB 2.708 41.213 38.487 0.030 0.000 1.532 332 N HN 0.596 nan 8.380 nan 0.000 0.479 333 W N 0.733 122.174 121.300 0.235 0.000 3.025 333 W HA 0.555 5.215 4.660 0.000 0.000 0.343 333 W C -1.058 175.541 176.519 0.133 0.000 1.246 333 W CA -0.877 56.600 57.345 0.220 0.000 1.178 333 W CB 1.424 31.100 29.460 0.359 0.000 1.463 333 W HN 0.371 nan 8.180 nan 0.000 0.578 334 R N 0.638 121.426 120.500 0.479 0.000 2.740 334 R HA 0.814 5.155 4.340 0.000 0.000 0.273 334 R C -1.510 174.926 176.300 0.228 0.000 0.998 334 R CA -0.811 55.445 56.100 0.260 0.000 0.900 334 R CB 2.086 32.446 30.300 0.101 0.000 1.223 334 R HN 0.705 nan 8.270 nan 0.000 0.466 335 V N -1.813 118.151 119.914 0.083 0.000 2.971 335 V HA 0.463 4.583 4.120 0.000 0.000 0.309 335 V C -0.970 175.045 176.094 -0.131 0.000 1.130 335 V CA -1.028 61.256 62.300 -0.025 0.000 0.964 335 V CB 1.944 33.734 31.823 -0.055 0.000 1.029 335 V HN 0.940 nan 8.190 nan 0.000 0.427 336 Q N 2.001 121.721 119.800 -0.132 0.000 2.278 336 Q HA 0.726 5.066 4.340 0.000 0.000 0.257 336 Q C -0.675 175.189 176.000 -0.228 0.000 0.928 336 Q CA -0.556 55.128 55.803 -0.198 0.000 0.932 336 Q CB 1.887 30.532 28.738 -0.155 0.000 1.221 336 Q HN 1.283 nan 8.270 nan 0.000 0.434 337 V N 1.306 121.017 119.914 -0.339 0.000 3.046 337 V HA 0.664 4.784 4.120 0.000 0.000 0.316 337 V C -1.084 174.822 176.094 -0.313 0.000 1.104 337 V CA -1.068 61.071 62.300 -0.269 0.000 1.006 337 V CB 2.253 33.937 31.823 -0.231 0.000 1.058 337 V HN 0.730 nan 8.190 nan 0.000 0.440 338 N N 2.028 120.634 118.700 -0.156 0.000 2.446 338 N HA 0.638 5.379 4.740 0.000 0.000 0.265 338 N C -0.970 174.537 175.510 -0.005 0.000 0.975 338 N CA 0.003 52.983 53.050 -0.116 0.000 0.928 338 N CB 1.591 40.040 38.487 -0.063 0.000 1.160 338 N HN 0.950 nan 8.380 nan 0.000 0.495 339 S N 1.610 117.340 115.700 0.050 0.000 2.561 339 S HA 0.347 4.817 4.470 0.000 0.000 0.303 339 S C -1.041 173.629 174.600 0.117 0.000 1.110 339 S CA -0.862 57.440 58.200 0.170 0.000 1.034 339 S CB 0.597 64.018 63.200 0.368 0.000 1.010 339 S HN 0.293 nan 8.310 nan 0.000 0.482 340 D N 3.187 123.623 120.400 0.059 0.000 2.414 340 D HA 0.309 4.949 4.640 0.000 0.000 0.242 340 D C -0.095 176.078 176.300 -0.211 0.000 1.129 340 D CA 0.473 54.392 54.000 -0.136 0.000 0.885 340 D CB 0.619 41.340 40.800 -0.132 0.000 1.198 340 D HN 0.538 nan 8.370 nan 0.000 0.437 341 I N 1.791 122.090 120.570 -0.451 0.000 2.465 341 I HA 0.321 4.491 4.170 0.000 0.000 0.291 341 I C -0.824 174.871 176.117 -0.704 0.000 1.014 341 I CA -0.768 60.310 61.300 -0.370 0.000 1.093 341 I CB 1.161 39.026 38.000 -0.225 0.000 1.267 341 I HN 0.091 nan 8.210 nan 0.000 0.431 342 F N 6.362 126.305 119.950 -0.012 0.000 2.518 342 F HA 0.547 5.074 4.527 0.000 0.000 0.323 342 F C -0.149 175.625 175.800 -0.043 0.000 1.129 342 F CA -0.555 57.398 58.000 -0.078 0.000 0.920 342 F CB 1.511 40.520 39.000 0.015 0.000 1.160 342 F HN 0.119 nan 8.300 nan 0.000 0.440 343 I N 4.231 124.774 120.570 -0.045 0.000 2.330 343 I HA 0.511 4.681 4.170 0.000 0.000 0.289 343 I C -1.053 175.025 176.117 -0.065 0.000 1.001 343 I CA -0.776 60.471 61.300 -0.087 0.000 1.193 343 I CB 1.442 39.345 38.000 -0.161 0.000 1.345 343 I HN 0.243 nan 8.210 nan 0.000 0.461 344 V N 5.811 125.738 119.914 0.021 0.000 2.482 344 V HA 0.359 4.479 4.120 0.000 0.000 0.295 344 V C -0.093 175.953 176.094 -0.079 0.000 1.026 344 V CA -0.677 61.653 62.300 0.049 0.000 0.856 344 V CB 1.158 33.125 31.823 0.240 0.000 1.001 344 V HN 0.834 nan 8.190 nan 0.000 0.424 345 D N 2.795 122.944 120.400 -0.417 0.000 3.417 345 D HA -0.247 4.393 4.640 0.000 0.000 0.163 345 D C 0.537 176.502 176.300 -0.559 0.000 1.070 345 D CA 1.719 55.213 54.000 -0.843 0.000 1.047 345 D CB -0.213 40.442 40.800 -0.242 0.000 0.514 345 D HN 0.711 nan 8.370 nan 0.000 0.532 346 D N 0.272 120.504 120.400 -0.281 0.000 2.370 346 D HA 0.100 4.740 4.640 0.000 0.000 0.230 346 D C -0.162 175.863 176.300 -0.457 0.000 1.143 346 D CA 0.263 54.084 54.000 -0.297 0.000 0.834 346 D CB -0.105 40.529 40.800 -0.276 0.000 0.944 346 D HN 0.225 nan 8.370 nan 0.000 0.504 347 Y N 0.107 120.269 120.300 -0.230 0.000 2.487 347 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 347 Y C 0.160 175.763 175.900 -0.496 0.000 1.076 347 Y CA -1.030 56.856 58.100 -0.356 0.000 1.115 347 Y CB 2.080 40.327 38.460 -0.355 0.000 1.235 347 Y HN -0.200 nan 8.280 nan 0.000 0.468 348 I N 1.675 121.927 120.570 -0.530 0.000 2.530 348 I HA 0.455 4.625 4.170 0.000 0.000 0.297 348 I C -1.349 174.382 176.117 -0.643 0.000 1.011 348 I CA -0.614 60.343 61.300 -0.572 0.000 1.107 348 I CB 1.068 38.692 38.000 -0.627 0.000 1.285 348 I HN 0.704 nan 8.210 nan 0.000 0.436 349 H N 6.660 125.691 119.070 -0.065 0.000 2.589 349 H HA 0.500 5.056 4.556 0.000 0.000 0.335 349 H C -1.055 174.329 175.328 0.092 0.000 1.019 349 H CA -0.419 55.669 56.048 0.067 0.000 1.213 349 H CB 1.516 31.381 29.762 0.172 0.000 1.472 349 H HN 0.388 nan 8.280 nan 0.000 0.508 350 I N 2.984 123.696 120.570 0.237 0.000 2.328 350 I HA 0.180 4.350 4.170 0.000 0.000 0.287 350 I C -0.320 175.974 176.117 0.295 0.000 1.012 350 I CA -0.317 61.128 61.300 0.242 0.000 1.195 350 I CB 0.869 39.045 38.000 0.292 0.000 1.350 350 I HN 0.615 nan 8.210 nan 0.000 0.464 351 C N 7.550 127.021 119.300 0.285 0.000 2.138 351 C HA 0.370 4.830 4.460 0.000 0.000 0.398 351 C C 0.690 175.842 174.990 0.271 0.000 1.029 351 C CA -0.855 58.336 59.018 0.289 0.000 1.426 351 C CB -1.632 26.305 27.740 0.329 0.000 1.652 351 C HN 0.582 nan 8.230 nan 0.000 0.486 352 L N 5.631 127.029 121.223 0.292 0.000 2.453 352 L HA 0.247 4.587 4.340 0.000 0.000 0.272 352 L C -1.579 175.460 176.870 0.281 0.000 1.182 352 L CA -0.856 54.166 54.840 0.303 0.000 0.858 352 L CB 0.409 42.674 42.059 0.343 0.000 1.120 352 L HN 0.300 nan 8.230 nan 0.000 0.474 353 P HA 0.189 nan 4.420 nan 0.000 0.278 353 P C -0.808 176.686 177.300 0.325 0.000 1.266 353 P CA -0.641 62.601 63.100 0.237 0.000 0.807 353 P CB 0.897 32.702 31.700 0.176 0.000 1.094 354 A N 1.468 124.428 122.820 0.234 0.000 2.531 354 A HA 0.422 4.742 4.320 0.000 0.000 0.236 354 A C -0.017 177.736 177.584 0.282 0.000 1.062 354 A CA 0.480 52.635 52.037 0.197 0.000 0.760 354 A CB -1.103 17.967 19.000 0.115 0.000 0.995 354 A HN 0.563 nan 8.150 nan 0.000 0.501 355 F N -0.689 119.341 119.950 0.134 0.000 2.686 355 F HA 0.682 5.209 4.527 0.000 0.000 0.311 355 F C -1.236 174.612 175.800 0.080 0.000 1.128 355 F CA -1.485 56.551 58.000 0.060 0.000 0.946 355 F CB 1.262 40.262 39.000 -0.000 0.000 1.336 355 F HN 0.364 nan 8.300 nan 0.000 0.457 356 D N 0.765 121.242 120.400 0.128 0.000 2.192 356 D HA 0.597 5.237 4.640 0.000 0.000 0.246 356 D C -0.078 176.089 176.300 -0.222 0.000 1.042 356 D CA -0.095 53.869 54.000 -0.060 0.000 0.847 356 D CB 1.968 42.696 40.800 -0.120 0.000 1.186 356 D HN 0.995 nan 8.370 nan 0.000 0.461 357 G N 0.248 108.771 108.800 -0.461 0.000 3.211 357 G HA2 0.602 4.562 3.960 0.000 0.000 0.262 357 G HA3 0.602 4.562 3.960 0.000 0.000 0.262 357 G C -0.867 173.198 174.900 -1.392 0.000 1.352 357 G CA -0.399 43.868 45.100 -1.388 0.000 1.004 357 G HN 0.267 nan 8.290 nan 0.000 0.559 358 F N -0.266 118.727 119.950 -1.596 0.000 2.873 358 F HA 0.579 5.106 4.527 0.000 0.000 0.308 358 F C 1.271 176.955 175.800 -0.194 0.000 1.354 358 F CA -0.737 56.843 58.000 -0.700 0.000 1.037 358 F CB -0.075 38.615 39.000 -0.516 0.000 1.860 358 F HN 0.210 nan 8.300 nan 0.000 0.479 359 S N 1.601 117.458 115.700 0.262 0.000 2.549 359 S HA 0.361 4.831 4.470 0.000 0.000 0.286 359 S C -0.253 174.621 174.600 0.457 0.000 1.314 359 S CA -0.295 58.005 58.200 0.166 0.000 1.062 359 S CB -0.527 62.639 63.200 -0.057 0.000 0.865 359 S HN 0.403 nan 8.310 nan 0.000 0.498 360 I N -0.116 120.750 120.570 0.494 0.000 2.910 360 I HA 0.945 5.115 4.170 0.000 0.000 0.310 360 I C -0.023 176.286 176.117 0.321 0.000 1.043 360 I CA -1.335 60.095 61.300 0.216 0.000 1.053 360 I CB 1.678 39.665 38.000 -0.021 0.000 1.242 360 I HN 0.562 nan 8.210 nan 0.000 0.452 361 A N 2.260 125.297 122.820 0.363 0.000 2.263 361 A HA 0.401 4.721 4.320 0.000 0.000 0.318 361 A C 0.546 178.255 177.584 0.208 0.000 1.111 361 A CA -0.440 51.758 52.037 0.268 0.000 0.901 361 A CB 0.429 19.576 19.000 0.246 0.000 1.280 361 A HN 0.872 nan 8.150 nan 0.000 0.503 362 D N -0.017 120.469 120.400 0.143 0.000 2.123 362 D HA 0.010 4.650 4.640 0.000 0.000 0.196 362 D C 0.917 177.277 176.300 0.100 0.000 0.992 362 D CA 2.100 56.160 54.000 0.101 0.000 0.833 362 D CB -0.160 40.687 40.800 0.078 0.000 0.954 362 D HN 0.632 nan 8.370 nan 0.000 0.455 363 G N -1.285 107.579 108.800 0.107 0.000 2.617 363 G HA2 0.582 4.542 3.960 0.000 0.000 0.306 363 G HA3 0.582 4.542 3.960 0.000 0.000 0.306 363 G C -0.443 174.506 174.900 0.081 0.000 1.360 363 G CA -0.055 45.092 45.100 0.079 0.000 0.983 363 G HN 0.328 nan 8.290 nan 0.000 0.496 364 G N 0.154 108.978 108.800 0.039 0.000 2.606 364 G HA2 0.574 4.535 3.960 0.000 0.000 0.300 364 G HA3 0.574 4.535 3.960 0.000 0.000 0.300 364 G C -2.122 172.639 174.900 -0.232 0.000 1.360 364 G CA -0.666 44.361 45.100 -0.123 0.000 0.783 364 G HN 0.467 nan 8.290 nan 0.000 0.484 365 D N -0.181 119.931 120.400 -0.480 0.000 2.498 365 D HA 0.530 5.171 4.640 0.000 0.000 0.247 365 D C -0.989 175.065 176.300 -0.410 0.000 1.070 365 D CA -0.287 53.497 54.000 -0.359 0.000 0.842 365 D CB 2.678 43.292 40.800 -0.310 0.000 1.361 365 D HN 0.247 nan 8.370 nan 0.000 0.484 366 L N 1.554 122.660 121.223 -0.196 0.000 2.298 366 L HA 0.385 4.725 4.340 0.000 0.000 0.284 366 L C -0.679 176.071 176.870 -0.201 0.000 1.013 366 L CA -0.134 54.603 54.840 -0.172 0.000 0.824 366 L CB 1.329 43.357 42.059 -0.052 0.000 1.221 366 L HN 0.154 nan 8.230 nan 0.000 0.418 367 S N 5.664 121.215 115.700 -0.247 0.000 2.454 367 S HA 0.666 5.137 4.470 0.000 0.000 0.306 367 S C -0.623 173.800 174.600 -0.294 0.000 1.100 367 S CA -0.560 57.480 58.200 -0.267 0.000 1.087 367 S CB 1.082 64.124 63.200 -0.262 0.000 1.019 367 S HN 0.473 nan 8.310 nan 0.000 0.480 368 L N 3.303 124.255 121.223 -0.451 0.000 2.265 368 L HA 0.484 4.824 4.340 0.000 0.000 0.289 368 L C 0.074 176.400 176.870 -0.907 0.000 1.033 368 L CA -0.846 53.568 54.840 -0.710 0.000 0.814 368 L CB 0.454 41.814 42.059 -1.166 0.000 1.203 368 L HN 0.477 nan 8.230 nan 0.000 0.423 369 N N 2.666 121.117 118.700 -0.415 0.000 2.482 369 N HA 0.155 4.895 4.740 0.000 0.000 0.242 369 N C 0.162 175.601 175.510 -0.118 0.000 1.100 369 N CA -0.194 52.712 53.050 -0.241 0.000 0.946 369 N CB 0.306 38.787 38.487 -0.010 0.000 1.227 369 N HN 0.339 nan 8.380 nan 0.000 0.508 370 F N 2.063 121.884 119.950 -0.214 0.000 2.797 370 F HA 0.095 4.623 4.527 0.000 0.000 0.302 370 F C 1.904 177.706 175.800 0.003 0.000 1.130 370 F CA -0.125 57.754 58.000 -0.202 0.000 1.387 370 F CB -0.295 38.572 39.000 -0.222 0.000 1.107 370 F HN 0.322 nan 8.300 nan 0.000 0.577 371 V N -0.868 119.134 119.914 0.147 0.000 2.490 371 V HA -0.190 3.931 4.120 0.000 0.000 0.250 371 V C 1.004 177.182 176.094 0.140 0.000 1.061 371 V CA 1.550 63.913 62.300 0.105 0.000 1.064 371 V CB -0.750 31.089 31.823 0.026 0.000 0.670 371 V HN 0.218 nan 8.190 nan 0.000 0.461 372 T N -1.431 113.244 114.554 0.201 0.000 2.907 372 T HA 0.611 4.961 4.350 0.000 0.000 0.292 372 T C 0.727 175.629 174.700 0.336 0.000 1.043 372 T CA 0.270 62.488 62.100 0.196 0.000 1.003 372 T CB 1.711 70.651 68.868 0.120 0.000 1.084 372 T HN 0.434 nan 8.240 nan 0.000 0.483 373 G N 1.085 110.023 108.800 0.231 0.000 2.195 373 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 373 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 373 G C -0.009 175.060 174.900 0.282 0.000 0.990 373 G CA -0.559 44.648 45.100 0.178 0.000 0.639 373 G HN 0.651 nan 8.290 nan 0.000 0.514 374 L N 1.276 122.701 121.223 0.337 0.000 2.380 374 L HA 0.520 4.860 4.340 0.000 0.000 0.273 374 L C 1.035 177.962 176.870 0.094 0.000 1.138 374 L CA -0.903 54.069 54.840 0.220 0.000 0.832 374 L CB 1.034 43.162 42.059 0.115 0.000 1.124 374 L HN 0.276 nan 8.230 nan 0.000 0.454 375 L N 6.811 128.065 121.223 0.052 0.000 2.418 375 L HA 0.311 4.651 4.340 0.000 0.000 0.274 375 L C -2.221 174.647 176.870 -0.003 0.000 1.135 375 L CA -0.891 53.957 54.840 0.012 0.000 0.870 375 L CB 0.167 42.219 42.059 -0.010 0.000 1.154 375 L HN 0.291 nan 8.230 nan 0.000 0.462 376 P HA 0.128 nan 4.420 nan 0.000 0.268 376 P C -2.262 175.027 177.300 -0.018 0.000 1.208 376 P CA -0.784 62.312 63.100 -0.007 0.000 0.777 376 P CB -0.104 31.595 31.700 -0.002 0.000 0.875 377 P HA 0.131 nan 4.420 nan 0.000 0.258 377 P C 0.045 177.323 177.300 -0.035 0.000 1.416 377 P CA 0.055 63.140 63.100 -0.025 0.000 0.927 377 P CB 0.266 31.948 31.700 -0.029 0.000 1.444 378 L N 1.028 122.225 121.223 -0.043 0.000 2.455 378 L HA 0.142 4.483 4.340 0.000 0.000 0.272 378 L C 0.019 176.867 176.870 -0.036 0.000 1.174 378 L CA -0.047 54.757 54.840 -0.060 0.000 0.869 378 L CB 0.210 42.215 42.059 -0.089 0.000 1.130 378 L HN -0.117 nan 8.230 nan 0.000 0.474 379 L N 3.805 125.006 121.223 -0.038 0.000 2.313 379 L HA 0.355 4.695 4.340 0.000 0.000 0.268 379 L C 1.424 178.300 176.870 0.010 0.000 1.010 379 L CA -0.820 54.018 54.840 -0.004 0.000 0.814 379 L CB 1.612 43.671 42.059 -0.000 0.000 1.304 379 L HN 0.600 nan 8.230 nan 0.000 0.441 380 T N 0.820 115.416 114.554 0.069 0.000 2.665 380 T HA -0.178 4.172 4.350 0.000 0.000 0.268 380 T C 1.754 176.575 174.700 0.202 0.000 1.035 380 T CA 1.877 64.069 62.100 0.153 0.000 1.151 380 T CB -0.321 68.657 68.868 0.184 0.000 0.862 380 T HN 0.939 nan 8.240 nan 0.000 0.438 381 G N 1.744 110.626 108.800 0.136 0.000 2.475 381 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 381 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 381 G C 1.185 176.032 174.900 -0.088 0.000 1.125 381 G CA 0.999 46.135 45.100 0.060 0.000 0.755 381 G HN 0.423 nan 8.290 nan 0.000 0.565 382 D N 0.097 120.446 120.400 -0.086 0.000 2.350 382 D HA -0.067 4.573 4.640 0.000 0.000 0.216 382 D C 2.609 178.776 176.300 -0.223 0.000 0.968 382 D CA 1.469 55.379 54.000 -0.151 0.000 0.894 382 D CB -0.157 40.564 40.800 -0.131 0.000 0.909 382 D HN 0.534 nan 8.370 nan 0.000 0.520 383 T N -2.572 111.862 114.554 -0.200 0.000 3.086 383 T HA 0.034 4.385 4.350 0.000 0.000 0.250 383 T C 0.726 175.159 174.700 -0.444 0.000 1.074 383 T CA -0.397 61.582 62.100 -0.202 0.000 0.988 383 T CB 0.358 69.169 68.868 -0.094 0.000 0.988 383 T HN -0.016 nan 8.240 nan 0.000 0.530 384 E N 3.007 122.678 120.200 -0.882 0.000 2.376 384 E HA 0.186 4.536 4.350 0.000 0.000 0.266 384 E C -2.436 173.644 176.600 -0.866 0.000 1.009 384 E CA -2.199 53.258 56.400 -1.572 0.000 0.902 384 E CB 0.655 29.509 29.700 -1.410 0.000 0.972 384 E HN 0.224 nan 8.360 nan 0.000 0.439 385 P HA 0.008 nan 4.420 nan 0.000 0.272 385 P C -0.302 176.427 177.300 -0.952 0.000 1.240 385 P CA 0.056 62.667 63.100 -0.815 0.000 0.791 385 P CB 0.768 31.603 31.700 -1.441 0.000 0.978 386 A N 1.600 123.926 122.820 -0.825 0.000 2.019 386 A HA -0.148 4.172 4.320 0.000 0.000 0.219 386 A C 1.354 178.610 177.584 -0.548 0.000 1.164 386 A CA 1.426 53.091 52.037 -0.621 0.000 0.644 386 A CB -1.497 17.341 19.000 -0.270 0.000 0.805 386 A HN 0.659 nan 8.150 nan 0.000 0.449 387 F N -2.210 117.594 119.950 -0.243 0.000 2.731 387 F HA 0.277 4.804 4.527 0.000 0.000 0.304 387 F C 0.997 176.783 175.800 -0.024 0.000 1.133 387 F CA -0.454 57.495 58.000 -0.085 0.000 1.380 387 F CB -1.108 37.875 39.000 -0.029 0.000 1.079 387 F HN 0.306 nan 8.300 nan 0.000 0.550 388 H N 0.148 119.117 119.070 -0.168 0.000 1.452 388 H HA -0.309 4.247 4.556 0.000 0.000 0.090 388 H C 0.574 175.963 175.328 0.102 0.000 0.740 388 H CA 1.757 57.745 56.048 -0.100 0.000 1.901 388 H CB -1.420 28.313 29.762 -0.048 0.000 2.257 388 H HN 0.293 nan 8.280 nan 0.000 0.961 389 N N 2.989 121.885 118.700 0.327 0.000 2.280 389 N HA 0.006 4.746 4.740 0.000 0.000 0.192 389 N C -0.547 175.108 175.510 0.243 0.000 1.109 389 N CA 0.257 53.482 53.050 0.292 0.000 0.855 389 N CB 0.014 38.633 38.487 0.220 0.000 0.974 389 N HN 0.301 nan 8.380 nan 0.000 0.482 390 D N 0.530 121.096 120.400 0.277 0.000 2.472 390 D HA -0.021 4.619 4.640 0.000 0.000 0.237 390 D C 0.279 176.657 176.300 0.131 0.000 1.141 390 D CA 0.284 54.392 54.000 0.181 0.000 0.875 390 D CB 1.318 42.216 40.800 0.164 0.000 1.192 390 D HN -0.194 nan 8.370 nan 0.000 0.450 391 V N 2.850 122.800 119.914 0.062 0.000 2.461 391 V HA 0.341 4.462 4.120 0.000 0.000 0.275 391 V C 0.683 176.754 176.094 -0.038 0.000 1.047 391 V CA -0.304 62.020 62.300 0.039 0.000 0.955 391 V CB 0.897 32.751 31.823 0.050 0.000 0.988 391 V HN 0.416 nan 8.190 nan 0.000 0.471 392 V N 2.434 122.310 119.914 -0.064 0.000 3.156 392 V HA 0.732 4.852 4.120 0.000 0.000 0.310 392 V C -0.170 175.877 176.094 -0.077 0.000 1.234 392 V CA -0.687 61.514 62.300 -0.164 0.000 1.065 392 V CB 2.356 33.902 31.823 -0.462 0.000 1.088 392 V HN 0.625 nan 8.190 nan 0.000 0.451 393 T N 1.493 115.930 114.554 -0.196 0.000 3.466 393 T HA 0.366 4.716 4.350 0.000 0.000 0.297 393 T C -1.016 173.574 174.700 -0.183 0.000 1.640 393 T CA 0.164 62.001 62.100 -0.439 0.000 1.631 393 T CB -0.703 67.713 68.868 -0.753 0.000 0.928 393 T HN 0.692 nan 8.240 nan 0.000 0.688 394 Y N 1.286 121.566 120.300 -0.035 0.000 2.320 394 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 394 Y C 1.024 177.044 175.900 0.200 0.000 1.055 394 Y CA -0.082 58.053 58.100 0.060 0.000 1.143 394 Y CB 0.883 39.392 38.460 0.083 0.000 1.193 394 Y HN 0.655 nan 8.280 nan 0.000 0.477 395 G N 3.886 112.547 108.800 -0.233 0.000 2.246 395 G HA2 -0.157 3.803 3.960 0.000 0.000 0.273 395 G HA3 -0.157 3.803 3.960 0.000 0.000 0.273 395 G C 0.057 175.063 174.900 0.176 0.000 1.055 395 G CA 0.037 45.147 45.100 0.016 0.000 0.851 395 G HN 1.187 nan 8.290 nan 0.000 0.500 396 A N -0.237 122.659 122.820 0.127 0.000 2.520 396 A HA 0.596 4.916 4.320 0.000 0.000 0.245 396 A C 0.633 178.325 177.584 0.181 0.000 1.072 396 A CA 1.198 53.379 52.037 0.239 0.000 0.761 396 A CB 0.226 19.283 19.000 0.096 0.000 1.004 396 A HN 1.510 nan 8.150 nan 0.000 0.499 397 Q N 0.665 120.602 119.800 0.230 0.000 2.626 397 Q HA 0.680 5.020 4.340 0.000 0.000 0.300 397 Q C -1.085 175.011 176.000 0.160 0.000 0.988 397 Q CA -0.945 54.956 55.803 0.163 0.000 0.761 397 Q CB 1.240 30.071 28.738 0.156 0.000 1.494 397 Q HN 0.390 nan 8.270 nan 0.000 0.439 398 T N 1.335 115.958 114.554 0.114 0.000 2.795 398 T HA 0.552 4.903 4.350 0.000 0.000 0.282 398 T C -0.578 174.171 174.700 0.081 0.000 0.980 398 T CA -0.565 61.590 62.100 0.093 0.000 1.012 398 T CB 1.128 70.034 68.868 0.065 0.000 0.936 398 T HN 0.520 nan 8.240 nan 0.000 0.457 399 V N 0.470 120.425 119.914 0.067 0.000 2.588 399 V HA 0.950 5.071 4.120 0.000 0.000 0.304 399 V C -0.284 175.806 176.094 -0.007 0.000 1.042 399 V CA -1.445 60.885 62.300 0.051 0.000 0.877 399 V CB 1.354 33.233 31.823 0.094 0.000 0.996 399 V HN 0.979 nan 8.190 nan 0.000 0.425 400 A N 6.075 128.890 122.820 -0.009 0.000 2.252 400 A HA 0.860 5.180 4.320 0.000 0.000 0.309 400 A C -0.385 177.192 177.584 -0.012 0.000 1.285 400 A CA -0.487 51.546 52.037 -0.007 0.000 0.900 400 A CB 0.033 19.031 19.000 -0.003 0.000 1.157 400 A HN 0.914 nan 8.150 nan 0.000 0.536 401 I N 2.471 122.968 120.570 -0.122 0.000 2.406 401 I HA 0.406 4.576 4.170 0.000 0.000 0.290 401 I C 0.884 176.795 176.117 -0.343 0.000 0.999 401 I CA -0.549 60.549 61.300 -0.336 0.000 1.124 401 I CB 2.172 39.728 38.000 -0.740 0.000 1.289 401 I HN 0.692 nan 8.210 nan 0.000 0.441 402 G N 7.511 116.030 108.800 -0.468 0.000 2.365 402 G HA2 0.538 4.499 3.960 0.000 0.000 0.293 402 G HA3 0.538 4.499 3.960 0.000 0.000 0.293 402 G C -0.476 174.053 174.900 -0.619 0.000 1.128 402 G CA -0.366 44.145 45.100 -0.982 0.000 0.971 402 G HN 0.443 nan 8.290 nan 0.000 0.422 403 L N 2.843 123.732 121.223 -0.556 0.000 2.307 403 L HA 0.672 5.012 4.340 0.000 0.000 0.284 403 L C 0.448 177.161 176.870 -0.261 0.000 1.023 403 L CA -0.600 53.977 54.840 -0.439 0.000 0.810 403 L CB 1.667 43.360 42.059 -0.610 0.000 1.231 403 L HN 0.661 nan 8.230 nan 0.000 0.423 404 S N 0.515 116.143 115.700 -0.120 0.000 2.671 404 S HA 0.583 5.053 4.470 0.000 0.000 0.277 404 S C -0.377 174.232 174.600 0.015 0.000 1.165 404 S CA -0.697 57.464 58.200 -0.066 0.000 0.822 404 S CB 2.063 65.203 63.200 -0.099 0.000 1.150 404 S HN 0.399 nan 8.310 nan 0.000 0.479 405 S N 0.124 115.826 115.700 0.003 0.000 2.668 405 S HA 0.626 5.097 4.470 0.000 0.000 0.244 405 S C 0.925 175.525 174.600 -0.000 0.000 1.140 405 S CA -0.223 57.983 58.200 0.010 0.000 1.134 405 S CB 0.188 63.393 63.200 0.009 0.000 0.954 405 S HN 1.978 nan 8.310 nan 0.000 0.490 406 G N 0.371 109.168 108.800 -0.005 0.000 2.201 406 G HA2 -0.092 3.868 3.960 0.000 0.000 0.212 406 G HA3 -0.092 3.868 3.960 0.000 0.000 0.212 406 G C 0.300 175.194 174.900 -0.010 0.000 0.994 406 G CA -0.197 44.900 45.100 -0.004 0.000 0.644 406 G HN 0.924 nan 8.290 nan 0.000 0.508 407 G N -0.948 107.840 108.800 -0.019 0.000 3.217 407 G HA2 0.587 4.547 3.960 0.000 0.000 0.213 407 G HA3 0.587 4.547 3.960 0.000 0.000 0.213 407 G C -0.106 174.775 174.900 -0.032 0.000 1.294 407 G CA 0.410 45.498 45.100 -0.020 0.000 0.987 407 G HN 0.617 nan 8.290 nan 0.000 0.584 408 T N 2.995 117.534 114.554 -0.025 0.000 2.778 408 T HA 0.282 4.632 4.350 0.000 0.000 0.282 408 T C -2.055 172.602 174.700 -0.072 0.000 0.983 408 T CA 0.001 62.085 62.100 -0.028 0.000 1.193 408 T CB 0.533 69.396 68.868 -0.007 0.000 0.938 408 T HN 0.148 nan 8.240 nan 0.000 0.523 409 P HA 0.116 nan 4.420 nan 0.000 0.268 409 P C -0.281 176.842 177.300 -0.295 0.000 1.205 409 P CA -0.299 62.619 63.100 -0.303 0.000 0.771 409 P CB 0.477 31.847 31.700 -0.550 0.000 0.858 410 Q N 2.196 121.815 119.800 -0.302 0.000 2.331 410 Q HA 0.241 4.581 4.340 0.000 0.000 0.257 410 Q C -0.790 175.027 176.000 -0.306 0.000 0.957 410 Q CA -0.317 55.365 55.803 -0.201 0.000 0.923 410 Q CB 0.790 29.450 28.738 -0.130 0.000 1.212 410 Q HN 0.482 nan 8.270 nan 0.000 0.443 411 Y N 2.513 122.751 120.300 -0.103 0.000 2.404 411 Y HA 0.196 4.746 4.550 0.000 0.000 0.344 411 Y C 0.453 176.281 175.900 -0.119 0.000 0.995 411 Y CA -0.235 57.790 58.100 -0.124 0.000 1.201 411 Y CB 0.729 39.129 38.460 -0.101 0.000 1.151 411 Y HN 0.328 nan 8.280 nan 0.000 0.517 412 M N 2.249 121.818 119.600 -0.051 0.000 2.238 412 M HA 0.282 4.763 4.480 0.000 0.000 0.350 412 M C -0.243 176.027 176.300 -0.050 0.000 1.138 412 M CA -0.641 54.619 55.300 -0.067 0.000 1.040 412 M CB 1.485 34.006 32.600 -0.132 0.000 1.639 412 M HN 0.414 nan 8.290 nan 0.000 0.451 413 S N 3.857 119.544 115.700 -0.021 0.000 2.416 413 S HA 0.295 4.765 4.470 0.000 0.000 0.302 413 S C 0.252 174.846 174.600 -0.010 0.000 1.120 413 S CA -0.535 57.659 58.200 -0.010 0.000 1.067 413 S CB 0.243 63.447 63.200 0.008 0.000 1.057 413 S HN 0.419 nan 8.310 nan 0.000 0.518 414 K N 2.185 122.570 120.400 -0.025 0.000 2.168 414 K HA 0.381 4.701 4.320 0.000 0.000 0.239 414 K C -0.279 176.349 176.600 0.047 0.000 0.999 414 K CA -1.003 55.281 56.287 -0.005 0.000 0.900 414 K CB 0.601 33.068 32.500 -0.055 0.000 1.111 414 K HN 0.280 nan 8.250 nan 0.000 0.452 415 N N 1.589 120.336 118.700 0.078 0.000 2.417 415 N HA 0.325 5.065 4.740 0.000 0.000 0.274 415 N C -1.739 173.828 175.510 0.095 0.000 0.987 415 N CA -0.470 52.680 53.050 0.166 0.000 0.912 415 N CB 0.724 39.383 38.487 0.288 0.000 1.177 415 N HN 0.488 nan 8.380 nan 0.000 0.490 416 L N 3.869 125.191 121.223 0.165 0.000 2.362 416 L HA 0.855 5.196 4.340 0.000 0.000 0.271 416 L C -1.576 175.462 176.870 0.281 0.000 1.002 416 L CA -0.669 54.220 54.840 0.082 0.000 0.818 416 L CB 0.928 43.081 42.059 0.158 0.000 1.298 416 L HN 0.733 nan 8.230 nan 0.000 0.420 417 W N 2.921 124.308 121.300 0.145 0.000 3.074 417 W HA 0.639 5.299 4.660 0.001 0.000 0.332 417 W C -2.045 174.567 176.519 0.156 0.000 1.253 417 W CA -1.210 56.224 57.345 0.148 0.000 1.180 417 W CB 0.357 29.882 29.460 0.109 0.000 1.445 417 W HN 0.207 nan 8.180 nan 0.000 0.573 418 V N 2.369 122.579 119.914 0.494 0.000 2.470 418 V HA 0.037 4.157 4.120 0.000 0.000 0.276 418 V C 0.635 176.988 176.094 0.431 0.000 1.040 418 V CA 0.618 63.131 62.300 0.355 0.000 1.008 418 V CB 0.869 32.896 31.823 0.339 0.000 0.990 418 V HN 0.897 nan 8.190 nan 0.000 0.477 419 E N 3.583 123.956 120.200 0.288 0.000 2.228 419 E HA 0.178 4.528 4.350 0.000 0.000 0.197 419 E C 0.616 177.324 176.600 0.180 0.000 0.909 419 E CA 0.166 56.744 56.400 0.297 0.000 0.911 419 E CB 0.627 30.477 29.700 0.250 0.000 0.887 419 E HN 0.748 nan 8.360 nan 0.000 0.481 420 Q N -0.543 119.341 119.800 0.140 0.000 2.438 420 Q HA 0.227 4.567 4.340 0.000 0.000 0.272 420 Q C -2.254 173.835 176.000 0.148 0.000 0.994 420 Q CA -0.611 55.285 55.803 0.155 0.000 0.887 420 Q CB 1.538 30.333 28.738 0.095 0.000 1.432 420 Q HN 0.212 nan 8.270 nan 0.000 0.392 421 W N 3.633 124.926 121.300 -0.012 0.000 2.529 421 W HA 0.526 5.186 4.660 0.000 0.000 0.321 421 W C -1.223 175.282 176.519 -0.024 0.000 1.047 421 W CA -0.268 57.040 57.345 -0.060 0.000 1.216 421 W CB 1.390 30.782 29.460 -0.113 0.000 1.357 421 W HN 0.534 nan 8.180 nan 0.000 0.489 422 Q N 5.307 124.818 119.800 -0.481 0.000 2.296 422 Q HA 0.128 4.468 4.340 0.000 0.000 0.254 422 Q C -0.895 174.671 176.000 -0.723 0.000 0.936 422 Q CA -0.413 55.159 55.803 -0.385 0.000 0.834 422 Q CB 1.252 29.880 28.738 -0.183 0.000 1.340 422 Q HN 0.662 nan 8.270 nan 0.000 0.428 423 D N 3.255 123.263 120.400 -0.652 0.000 2.708 423 D HA -0.212 4.428 4.640 0.000 0.000 0.236 423 D C 0.684 176.598 176.300 -0.644 0.000 1.146 423 D CA 2.002 55.720 54.000 -0.472 0.000 0.662 423 D CB -1.255 39.390 40.800 -0.258 0.000 1.059 423 D HN 1.137 nan 8.370 nan 0.000 0.428 424 G N -2.269 105.754 108.800 -1.294 0.000 2.179 424 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 424 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 424 G C 0.288 174.800 174.900 -0.647 0.000 0.977 424 G CA 0.256 44.957 45.100 -0.666 0.000 0.641 424 G HN 0.659 nan 8.290 nan 0.000 0.533 425 V N 1.228 120.599 119.914 -0.905 0.000 2.357 425 V HA 0.647 4.767 4.120 0.000 0.000 0.284 425 V C 0.230 175.931 176.094 -0.655 0.000 1.018 425 V CA -0.886 61.022 62.300 -0.654 0.000 0.841 425 V CB 1.626 33.181 31.823 -0.447 0.000 0.991 425 V HN 0.371 nan 8.190 nan 0.000 0.437 426 L N 6.073 126.979 121.223 -0.528 0.000 2.281 426 L HA 0.495 4.835 4.340 0.000 0.000 0.285 426 L C 0.228 176.953 176.870 -0.243 0.000 1.074 426 L CA 0.203 54.899 54.840 -0.240 0.000 0.817 426 L CB 0.717 42.727 42.059 -0.083 0.000 1.168 426 L HN 0.672 nan 8.230 nan 0.000 0.434 427 R N 5.659 126.073 120.500 -0.144 0.000 2.255 427 R HA 0.579 4.919 4.340 0.000 0.000 0.326 427 R C -1.484 174.770 176.300 -0.076 0.000 0.986 427 R CA -0.558 55.462 56.100 -0.133 0.000 0.847 427 R CB 0.571 30.801 30.300 -0.117 0.000 1.111 427 R HN 0.716 nan 8.270 nan 0.000 0.452 428 L N 3.891 125.056 121.223 -0.095 0.000 2.309 428 L HA 0.543 4.883 4.340 0.000 0.000 0.282 428 L C 0.055 176.812 176.870 -0.189 0.000 1.036 428 L CA -1.137 53.656 54.840 -0.079 0.000 0.806 428 L CB 1.532 43.590 42.059 -0.001 0.000 1.220 428 L HN 0.447 nan 8.230 nan 0.000 0.429 429 R N 1.981 122.233 120.500 -0.413 0.000 2.297 429 R HA 0.569 4.909 4.340 0.000 0.000 0.308 429 R C -1.369 174.566 176.300 -0.608 0.000 1.029 429 R CA -0.346 55.376 56.100 -0.631 0.000 0.929 429 R CB 1.202 30.834 30.300 -1.114 0.000 1.046 429 R HN 0.411 nan 8.270 nan 0.000 0.461 430 V N 5.659 125.399 119.914 -0.291 0.000 2.380 430 V HA 0.426 4.546 4.120 0.000 0.000 0.286 430 V C -0.536 175.518 176.094 -0.067 0.000 1.015 430 V CA -0.648 61.591 62.300 -0.100 0.000 0.834 430 V CB 0.894 32.858 31.823 0.235 0.000 1.009 430 V HN 0.953 nan 8.190 nan 0.000 0.428 431 E N 3.297 123.430 120.200 -0.112 0.000 2.458 431 E HA 0.847 5.198 4.350 0.000 0.000 0.278 431 E C -0.001 176.626 176.600 0.045 0.000 1.004 431 E CA -0.556 55.839 56.400 -0.008 0.000 0.823 431 E CB 2.384 32.086 29.700 0.003 0.000 1.396 431 E HN 1.216 nan 8.360 nan 0.000 0.463 432 G N -1.045 107.794 108.800 0.065 0.000 2.795 432 G HA2 0.228 4.188 3.960 0.000 0.000 0.664 432 G HA3 0.228 4.188 3.960 0.000 0.000 0.664 432 G C 0.739 175.662 174.900 0.039 0.000 1.381 432 G CA 0.395 45.537 45.100 0.070 0.000 0.853 432 G HN 1.860 nan 8.290 nan 0.000 0.545 433 G N -1.295 107.526 108.800 0.036 0.000 2.176 433 G HA2 0.439 4.399 3.960 0.000 0.000 0.253 433 G HA3 0.439 4.399 3.960 0.000 0.000 0.253 433 G C 1.683 176.585 174.900 0.004 0.000 0.979 433 G CA 0.780 45.889 45.100 0.015 0.000 0.641 433 G HN 3.311 nan 8.290 nan 0.000 0.530 434 G N -1.532 107.277 108.800 0.014 0.000 2.698 434 G HA2 0.313 4.273 3.960 0.000 0.000 0.233 434 G HA3 0.313 4.273 3.960 0.000 0.000 0.233 434 G C -0.041 174.858 174.900 -0.002 0.000 1.352 434 G CA 0.831 45.938 45.100 0.012 0.000 0.879 434 G HN 2.036 nan 8.290 nan 0.000 0.567 435 S N -1.723 113.979 115.700 0.003 0.000 2.611 435 S HA 0.727 5.197 4.470 0.000 0.000 0.268 435 S C -0.497 174.114 174.600 0.018 0.000 1.156 435 S CA 0.090 58.290 58.200 0.000 0.000 0.817 435 S CB 1.125 64.357 63.200 0.054 0.000 1.122 435 S HN 1.813 nan 8.310 nan 0.000 0.466 436 I N -0.971 119.621 120.570 0.037 0.000 3.239 436 I HA 0.679 4.850 4.170 0.000 0.000 0.314 436 I C -0.406 175.817 176.117 0.177 0.000 1.126 436 I CA -0.879 60.459 61.300 0.065 0.000 0.973 436 I CB 1.785 39.794 38.000 0.014 0.000 1.252 436 I HN 0.436 nan 8.210 nan 0.000 0.463 437 T N 3.379 118.000 114.554 0.112 0.000 2.870 437 T HA 0.344 4.694 4.350 0.000 0.000 0.300 437 T C -0.391 174.393 174.700 0.140 0.000 0.989 437 T CA 0.227 62.383 62.100 0.093 0.000 1.139 437 T CB -0.414 68.472 68.868 0.031 0.000 0.920 437 T HN 0.842 nan 8.240 nan 0.000 0.537 438 H N -0.544 118.518 119.070 -0.013 0.000 3.037 438 H HA 0.388 4.944 4.556 0.000 0.000 0.336 438 H C -0.801 174.526 175.328 -0.002 0.000 1.323 438 H CA -0.912 55.121 56.048 -0.023 0.000 1.159 438 H CB 0.669 30.401 29.762 -0.050 0.000 1.882 438 H HN 0.401 nan 8.280 nan 0.000 0.535 439 S N 0.553 116.255 115.700 0.003 0.000 2.589 439 S HA 0.184 4.654 4.470 0.000 0.000 0.235 439 S C 0.177 174.849 174.600 0.119 0.000 1.051 439 S CA -0.285 57.903 58.200 -0.021 0.000 0.978 439 S CB 0.300 63.489 63.200 -0.018 0.000 0.929 439 S HN 0.560 nan 8.310 nan 0.000 0.523 440 N N 1.629 120.427 118.700 0.163 0.000 2.229 440 N HA 0.430 5.170 4.740 0.000 0.000 0.298 440 N C -1.503 174.030 175.510 0.040 0.000 1.114 440 N CA -0.205 52.904 53.050 0.098 0.000 0.776 440 N CB 2.318 40.826 38.487 0.035 0.000 1.501 440 N HN 0.186 nan 8.380 nan 0.000 0.474 441 S N -0.072 115.578 115.700 -0.085 0.000 2.561 441 S HA 0.357 4.828 4.470 0.000 0.000 0.303 441 S C -0.604 173.894 174.600 -0.169 0.000 1.110 441 S CA -0.913 57.183 58.200 -0.173 0.000 1.034 441 S CB 2.268 65.420 63.200 -0.080 0.000 1.010 441 S HN 0.519 nan 8.310 nan 0.000 0.482 442 K N 2.961 123.203 120.400 -0.265 0.000 2.292 442 K HA 0.335 4.655 4.320 0.000 0.000 0.270 442 K C -1.603 174.869 176.600 -0.214 0.000 1.062 442 K CA -0.532 55.654 56.287 -0.169 0.000 0.916 442 K CB 0.463 32.880 32.500 -0.138 0.000 1.166 442 K HN 0.706 nan 8.250 nan 0.000 0.458 443 W N 5.981 127.037 121.300 -0.407 0.000 2.365 443 W HA 0.288 4.948 4.660 0.000 0.000 0.316 443 W C -1.910 174.427 176.519 -0.303 0.000 1.164 443 W CA -1.872 55.181 57.345 -0.486 0.000 1.204 443 W CB 0.847 29.581 29.460 -1.210 0.000 1.213 443 W HN 0.481 nan 8.180 nan 0.000 0.539 444 P HA 0.282 nan 4.420 nan 0.000 0.276 444 P C -0.598 176.794 177.300 0.153 0.000 1.252 444 P CA -0.423 62.729 63.100 0.087 0.000 0.802 444 P CB 0.743 32.486 31.700 0.071 0.000 1.035 445 A N 2.536 125.447 122.820 0.151 0.000 2.540 445 A HA 0.342 4.662 4.320 0.000 0.000 0.239 445 A C 0.315 178.021 177.584 0.202 0.000 1.061 445 A CA 0.471 52.623 52.037 0.193 0.000 0.758 445 A CB -0.803 18.289 19.000 0.154 0.000 0.991 445 A HN 0.518 nan 8.150 nan 0.000 0.502 446 M N 2.269 122.019 119.600 0.250 0.000 2.224 446 M HA 0.242 4.723 4.480 0.000 0.000 0.281 446 M C -0.799 175.655 176.300 0.256 0.000 1.025 446 M CA -0.147 55.304 55.300 0.251 0.000 0.954 446 M CB 2.502 35.285 32.600 0.305 0.000 1.639 446 M HN 0.594 nan 8.290 nan 0.000 0.461 447 T N 2.750 117.442 114.554 0.230 0.000 2.771 447 T HA 0.492 4.842 4.350 0.000 0.000 0.291 447 T C -0.250 174.618 174.700 0.280 0.000 0.954 447 T CA -0.430 61.820 62.100 0.251 0.000 1.045 447 T CB 1.052 70.049 68.868 0.216 0.000 0.917 447 T HN 0.382 nan 8.240 nan 0.000 0.484 448 V N 3.871 123.974 119.914 0.314 0.000 2.384 448 V HA 0.519 4.639 4.120 0.000 0.000 0.287 448 V C -0.045 176.275 176.094 0.377 0.000 1.020 448 V CA -0.540 61.973 62.300 0.355 0.000 0.850 448 V CB 1.607 33.643 31.823 0.355 0.000 0.987 448 V HN 0.969 nan 8.190 nan 0.000 0.436 449 S N 4.402 120.350 115.700 0.413 0.000 2.542 449 S HA 0.943 5.414 4.470 0.000 0.000 0.293 449 S C -1.219 173.655 174.600 0.458 0.000 1.089 449 S CA -0.658 57.718 58.200 0.294 0.000 0.961 449 S CB 1.920 65.307 63.200 0.312 0.000 1.062 449 S HN 0.785 nan 8.310 nan 0.000 0.483 450 Y N -1.558 118.793 120.300 0.085 0.000 2.677 450 Y HA 0.650 5.200 4.550 0.000 0.000 0.334 450 Y C -3.595 172.189 175.900 -0.194 0.000 1.196 450 Y CA -2.784 55.221 58.100 -0.158 0.000 1.059 450 Y CB -0.101 38.180 38.460 -0.299 0.000 1.315 450 Y HN 0.345 nan 8.280 nan 0.000 0.455 451 P HA 0.257 nan 4.420 nan 0.000 0.276 451 P C -0.918 176.164 177.300 -0.363 0.000 1.235 451 P CA -0.197 62.686 63.100 -0.362 0.000 0.772 451 P CB 0.853 32.401 31.700 -0.254 0.000 0.871 452 R N 2.661 122.947 120.500 -0.356 0.000 2.474 452 R HA 0.442 4.782 4.340 0.000 0.000 0.295 452 R C 0.027 176.198 176.300 -0.215 0.000 0.980 452 R CA -0.547 55.354 56.100 -0.332 0.000 0.934 452 R CB 0.879 30.977 30.300 -0.337 0.000 1.101 452 R HN 0.400 nan 8.270 nan 0.000 0.469 453 S N 2.822 118.321 115.700 -0.335 0.000 2.573 453 S HA 0.237 4.707 4.470 0.000 0.000 0.277 453 S C -0.498 174.054 174.600 -0.081 0.000 1.346 453 S CA -0.192 57.797 58.200 -0.351 0.000 1.034 453 S CB 0.125 63.017 63.200 -0.514 0.000 0.879 453 S HN 0.413 nan 8.310 nan 0.000 0.528 454 F N 0.000 119.879 119.950 -0.118 0.000 2.286 454 F HA 0.000 4.527 4.527 0.000 0.000 0.279 454 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 454 F CB 0.000 39.007 39.000 0.011 0.000 1.145 454 F HN 0.000 nan 8.300 nan 0.000 0.574