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 3l9q_1_A DATA FIRST_RESID 270 DATA SEQUENCE NSSLDQIDLL STKSFPPCMR QLHKALRENH HLRHGGRMQY GLFLKGIGLT DATA SEQUENCE LEQALQFWKQ XXXXXXXXXX XFDKGYSYNI RHSFXXXXXX TDYTPFSCLK DATA SEQUENCE IILSNPPSQG DYHGCPFRHS DPELLKQKLQ SYKISPGGIS QILDLVKGTH DATA SEQUENCE YQVACQKYFE MIHNVDDCGF SLNHPNQFFC ESQRILNG 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 270 N HA 0.000 nan 4.740 nan 0.000 0.220 270 N C 0.000 175.529 175.510 0.032 0.000 1.280 270 N CA 0.000 53.059 53.050 0.015 0.000 0.885 270 N CB 0.000 38.497 38.487 0.016 0.000 1.341 271 S N -0.478 115.242 115.700 0.032 0.000 2.627 271 S HA 0.731 5.201 4.470 0.000 0.000 0.283 271 S C -0.926 173.713 174.600 0.064 0.000 1.127 271 S CA -0.600 57.629 58.200 0.048 0.000 0.863 271 S CB 1.395 64.621 63.200 0.044 0.000 1.121 271 S HN 0.702 nan 8.310 nan 0.000 0.479 272 S N 1.302 117.049 115.700 0.077 0.000 2.576 272 S HA 0.285 4.755 4.470 0.000 0.000 0.276 272 S C 1.349 176.020 174.600 0.119 0.000 1.339 272 S CA -0.455 57.805 58.200 0.100 0.000 1.039 272 S CB 0.065 63.322 63.200 0.095 0.000 0.902 272 S HN 0.648 nan 8.310 nan 0.000 0.516 273 L N 2.276 123.590 121.223 0.152 0.000 2.275 273 L HA -0.076 4.264 4.340 0.000 0.000 0.215 273 L C 1.979 178.993 176.870 0.240 0.000 1.119 273 L CA 1.268 56.235 54.840 0.211 0.000 0.790 273 L CB -0.446 41.734 42.059 0.201 0.000 0.919 273 L HN 0.810 nan 8.230 nan 0.000 0.443 274 D N -1.318 119.178 120.400 0.159 0.000 2.310 274 D HA -0.224 4.417 4.640 0.000 0.000 0.212 274 D C 1.757 178.128 176.300 0.118 0.000 0.965 274 D CA 0.681 54.767 54.000 0.143 0.000 0.879 274 D CB -0.240 40.618 40.800 0.097 0.000 0.921 274 D HN 0.252 nan 8.370 nan 0.000 0.510 275 Q N 0.133 119.996 119.800 0.105 0.000 2.364 275 Q HA 0.002 4.342 4.340 0.000 0.000 0.209 275 Q C 1.930 177.958 176.000 0.047 0.000 0.977 275 Q CA 0.708 56.554 55.803 0.071 0.000 0.885 275 Q CB -0.041 28.737 28.738 0.067 0.000 0.941 275 Q HN 0.721 nan 8.270 nan 0.000 0.464 276 I N -3.928 116.670 120.570 0.046 0.000 3.936 276 I HA 0.221 4.391 4.170 0.000 0.000 0.330 276 I C 0.335 176.308 176.117 -0.241 0.000 1.509 276 I CA -0.222 61.031 61.300 -0.079 0.000 1.126 276 I CB 0.429 38.389 38.000 -0.066 0.000 1.115 276 I HN -0.324 nan 8.210 nan 0.000 0.424 277 D N 1.850 122.228 120.400 -0.036 0.000 2.106 277 D HA -0.195 4.445 4.640 0.000 0.000 0.191 277 D C 1.980 178.201 176.300 -0.132 0.000 0.997 277 D CA 1.530 55.529 54.000 -0.002 0.000 0.834 277 D CB 0.037 40.891 40.800 0.090 0.000 0.956 277 D HN 0.396 nan 8.370 nan 0.000 0.448 278 L N 0.375 121.542 121.223 -0.095 0.000 2.056 278 L HA -0.077 4.263 4.340 0.000 0.000 0.207 278 L C 2.134 178.910 176.870 -0.156 0.000 1.078 278 L CA 1.214 55.997 54.840 -0.096 0.000 0.749 278 L CB -0.740 41.290 42.059 -0.048 0.000 0.901 278 L HN 0.026 nan 8.230 nan 0.000 0.433 279 L N -0.596 120.512 121.223 -0.191 0.000 2.042 279 L HA -0.215 4.125 4.340 0.000 0.000 0.210 279 L C 2.795 179.353 176.870 -0.520 0.000 1.076 279 L CA 2.198 56.909 54.840 -0.215 0.000 0.749 279 L CB -0.925 41.056 42.059 -0.132 0.000 0.893 279 L HN 0.613 nan 8.230 nan 0.000 0.432 280 S N -1.801 113.352 115.700 -0.912 0.000 2.368 280 S HA -0.238 4.232 4.470 0.000 0.000 0.225 280 S C 2.076 176.433 174.600 -0.405 0.000 1.030 280 S CA 1.773 59.238 58.200 -1.225 0.000 0.999 280 S CB -1.530 61.095 63.200 -0.959 0.000 0.844 280 S HN 0.693 nan 8.310 nan 0.000 0.459 281 T N -0.012 114.387 114.554 -0.258 0.000 2.821 281 T HA 0.034 4.384 4.350 0.000 0.000 0.267 281 T C 1.756 176.391 174.700 -0.109 0.000 1.046 281 T CA 1.165 63.173 62.100 -0.154 0.000 1.139 281 T CB -0.462 68.332 68.868 -0.123 0.000 0.871 281 T HN 0.507 nan 8.240 nan 0.000 0.454 282 K N 0.568 120.911 120.400 -0.095 0.000 2.116 282 K HA 0.184 4.504 4.320 0.000 0.000 0.203 282 K C 1.898 178.535 176.600 0.062 0.000 1.052 282 K CA 1.183 57.428 56.287 -0.070 0.000 0.952 282 K CB 0.170 32.638 32.500 -0.054 0.000 0.729 282 K HN 0.277 nan 8.250 nan 0.000 0.446 283 S N -0.654 115.189 115.700 0.237 0.000 2.728 283 S HA 0.236 4.706 4.470 0.000 0.000 0.257 283 S C -0.472 174.723 174.600 0.992 0.000 1.060 283 S CA -0.517 58.013 58.200 0.550 0.000 1.126 283 S CB 0.447 63.884 63.200 0.395 0.000 1.099 283 S HN -0.009 nan 8.310 nan 0.000 0.617 284 F N 4.061 124.279 119.950 0.447 0.000 2.396 284 F HA 0.452 4.980 4.527 0.001 0.000 0.343 284 F C -2.169 173.595 175.800 -0.061 0.000 1.104 284 F CA -3.340 54.826 58.000 0.277 0.000 1.161 284 F CB -0.013 39.051 39.000 0.107 0.000 1.146 284 F HN -0.024 nan 8.300 nan 0.000 0.522 285 P HA 0.126 nan 4.420 nan 0.000 0.272 285 P C -2.292 174.760 177.300 -0.413 0.000 1.240 285 P CA -1.273 61.272 63.100 -0.925 0.000 0.791 285 P CB 0.340 31.425 31.700 -1.026 0.000 0.978 286 P HA -0.183 nan 4.420 nan 0.000 0.216 286 P C 1.455 178.605 177.300 -0.250 0.000 1.150 286 P CA 1.586 64.472 63.100 -0.357 0.000 0.843 286 P CB -0.505 30.867 31.700 -0.547 0.000 0.787 287 C N -2.789 116.360 119.300 -0.252 0.000 2.425 287 C HA -0.035 4.425 4.460 0.000 0.000 0.277 287 C C 2.327 177.169 174.990 -0.246 0.000 1.280 287 C CA 0.721 59.617 59.018 -0.204 0.000 1.744 287 C CB -1.922 25.728 27.740 -0.150 0.000 1.989 287 C HN 0.105 nan 8.230 nan 0.000 0.491 288 M N 0.677 120.060 119.600 -0.363 0.000 2.394 288 M HA 0.093 4.573 4.480 0.000 0.000 0.266 288 M C 2.424 178.602 176.300 -0.203 0.000 1.098 288 M CA 0.936 55.976 55.300 -0.433 0.000 1.149 288 M CB -1.327 30.661 32.600 -1.019 0.000 1.369 288 M HN 0.529 nan 8.290 nan 0.000 0.450 289 R N 0.585 121.048 120.500 -0.061 0.000 2.083 289 R HA -0.230 4.110 4.340 0.000 0.000 0.237 289 R C 2.265 178.551 176.300 -0.024 0.000 1.137 289 R CA 1.837 57.959 56.100 0.036 0.000 0.951 289 R CB -0.081 30.206 30.300 -0.022 0.000 0.851 289 R HN 0.182 nan 8.270 nan 0.000 0.434 290 Q N 0.588 120.350 119.800 -0.063 0.000 2.167 290 Q HA -0.064 4.277 4.340 0.000 0.000 0.202 290 Q C 1.943 177.844 176.000 -0.165 0.000 0.970 290 Q CA 1.470 57.233 55.803 -0.067 0.000 0.855 290 Q CB -0.150 28.560 28.738 -0.046 0.000 0.911 290 Q HN 0.460 nan 8.270 nan 0.000 0.438 291 L N -0.928 120.139 121.223 -0.260 0.000 2.109 291 L HA -0.136 4.204 4.340 0.000 0.000 0.207 291 L C 2.311 178.829 176.870 -0.587 0.000 1.086 291 L CA 1.312 55.916 54.840 -0.393 0.000 0.760 291 L CB -0.410 41.397 42.059 -0.421 0.000 0.910 291 L HN 0.361 nan 8.230 nan 0.000 0.437 292 H N 0.390 119.002 119.070 -0.764 0.000 2.321 292 H HA -0.220 4.337 4.556 0.000 0.000 0.300 292 H C 2.300 177.459 175.328 -0.282 0.000 1.087 292 H CA 2.019 57.740 56.048 -0.544 0.000 1.319 292 H CB 0.166 29.798 29.762 -0.216 0.000 1.379 292 H HN 0.070 nan 8.280 nan 0.000 0.501 293 K N -0.233 120.040 120.400 -0.212 0.000 2.057 293 K HA -0.108 4.212 4.320 0.000 0.000 0.207 293 K C 2.272 178.671 176.600 -0.334 0.000 1.049 293 K CA 1.220 57.375 56.287 -0.220 0.000 0.931 293 K CB -0.295 32.146 32.500 -0.099 0.000 0.714 293 K HN 0.355 nan 8.250 nan 0.000 0.440 294 A N 0.808 123.385 122.820 -0.406 0.000 1.930 294 A HA -0.109 4.211 4.320 0.000 0.000 0.217 294 A C 2.001 179.284 177.584 -0.501 0.000 1.175 294 A CA 1.150 52.835 52.037 -0.586 0.000 0.627 294 A CB -0.538 17.911 19.000 -0.917 0.000 0.815 294 A HN 0.375 nan 8.150 nan 0.000 0.443 295 L N -0.340 120.612 121.223 -0.452 0.000 2.056 295 L HA -0.095 4.245 4.340 0.000 0.000 0.207 295 L C 2.383 179.028 176.870 -0.375 0.000 1.078 295 L CA 1.688 56.278 54.840 -0.417 0.000 0.749 295 L CB -0.504 41.310 42.059 -0.408 0.000 0.901 295 L HN 0.238 nan 8.230 nan 0.000 0.433 296 R N -0.128 120.123 120.500 -0.415 0.000 2.075 296 R HA -0.092 4.248 4.340 0.000 0.000 0.232 296 R C 2.109 178.172 176.300 -0.395 0.000 1.126 296 R CA 1.591 57.484 56.100 -0.344 0.000 0.963 296 R CB -0.400 29.690 30.300 -0.351 0.000 0.858 296 R HN 0.578 nan 8.270 nan 0.000 0.435 297 E N 0.107 120.074 120.200 -0.388 0.000 2.122 297 E HA -0.032 4.318 4.350 0.000 0.000 0.190 297 E C 1.286 177.608 176.600 -0.463 0.000 0.977 297 E CA 0.544 56.719 56.400 -0.374 0.000 0.820 297 E CB 0.087 29.627 29.700 -0.267 0.000 0.770 297 E HN 0.280 nan 8.360 nan 0.000 0.462 298 N N -0.169 118.290 118.700 -0.402 0.000 2.325 298 N HA -0.020 4.720 4.740 0.000 0.000 0.182 298 N C -0.278 175.199 175.510 -0.055 0.000 1.088 298 N CA 0.378 53.297 53.050 -0.219 0.000 0.879 298 N CB 0.374 38.761 38.487 -0.168 0.000 0.983 298 N HN 0.188 nan 8.380 nan 0.000 0.471 299 H N -0.758 118.329 119.070 0.028 0.000 3.047 299 H HA -0.202 4.354 4.556 0.000 0.000 0.263 299 H C -0.141 175.364 175.328 0.295 0.000 1.168 299 H CA 1.420 57.551 56.048 0.140 0.000 1.152 299 H CB -1.938 27.940 29.762 0.193 0.000 1.278 299 H HN 0.561 nan 8.280 nan 0.000 0.339 300 H N -1.499 117.606 119.070 0.059 0.000 3.005 300 H HA 0.526 5.082 4.556 0.000 0.000 0.311 300 H C -1.301 173.976 175.328 -0.086 0.000 1.366 300 H CA -0.612 55.483 56.048 0.077 0.000 1.210 300 H CB 1.390 31.338 29.762 0.309 0.000 1.894 300 H HN 0.027 nan 8.280 nan 0.000 0.520 301 L N 2.834 123.681 121.223 -0.626 0.000 2.409 301 L HA 0.505 4.845 4.340 0.000 0.000 0.262 301 L C 0.245 176.754 176.870 -0.601 0.000 0.992 301 L CA -0.883 53.692 54.840 -0.441 0.000 0.817 301 L CB 2.539 44.428 42.059 -0.283 0.000 1.350 301 L HN 0.527 nan 8.230 nan 0.000 0.411 302 R N 0.402 120.764 120.500 -0.230 0.000 2.822 302 R HA 0.048 4.388 4.340 0.000 0.000 0.277 302 R C 1.281 177.560 176.300 -0.034 0.000 1.102 302 R CA -0.354 55.695 56.100 -0.084 0.000 1.207 302 R CB 0.266 30.597 30.300 0.052 0.000 1.139 302 R HN 0.632 nan 8.270 nan 0.000 0.557 303 H N 0.728 119.765 119.070 -0.056 0.000 2.352 303 H HA -0.130 4.426 4.556 0.000 0.000 0.299 303 H C 1.769 177.031 175.328 -0.110 0.000 1.097 303 H CA 2.069 58.075 56.048 -0.071 0.000 1.311 303 H CB -0.025 29.709 29.762 -0.047 0.000 1.377 303 H HN 0.807 nan 8.280 nan 0.000 0.504 304 G N -0.515 108.200 108.800 -0.141 0.000 2.442 304 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 304 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 304 G C 1.889 176.568 174.900 -0.367 0.000 1.141 304 G CA 0.775 45.611 45.100 -0.439 0.000 0.763 304 G HN 0.530 nan 8.290 nan 0.000 0.554 305 G N 0.214 108.955 108.800 -0.100 0.000 2.396 305 G HA2 -0.068 3.893 3.960 0.000 0.000 0.214 305 G HA3 -0.068 3.893 3.960 0.000 0.000 0.214 305 G C 1.902 176.735 174.900 -0.110 0.000 1.166 305 G CA 0.460 45.537 45.100 -0.038 0.000 0.793 305 G HN 0.409 nan 8.290 nan 0.000 0.533 306 R N -0.471 119.931 120.500 -0.163 0.000 2.105 306 R HA -0.008 4.332 4.340 0.000 0.000 0.239 306 R C 2.614 178.761 176.300 -0.255 0.000 1.135 306 R CA 1.233 57.243 56.100 -0.150 0.000 0.967 306 R CB -0.312 29.922 30.300 -0.109 0.000 0.861 306 R HN 0.274 nan 8.270 nan 0.000 0.442 307 M N 0.504 119.849 119.600 -0.425 0.000 2.077 307 M HA -0.169 4.311 4.480 0.000 0.000 0.261 307 M C 2.385 178.289 176.300 -0.659 0.000 1.070 307 M CA 1.648 56.624 55.300 -0.540 0.000 1.125 307 M CB -0.952 31.309 32.600 -0.564 0.000 1.339 307 M HN 0.193 nan 8.290 nan 0.000 0.409 308 Q N -0.750 118.696 119.800 -0.589 0.000 2.050 308 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 308 Q C 2.133 177.957 176.000 -0.294 0.000 0.980 308 Q CA 1.789 57.219 55.803 -0.621 0.000 0.840 308 Q CB -0.232 28.371 28.738 -0.224 0.000 0.898 308 Q HN 0.468 nan 8.270 nan 0.000 0.424 309 Y N 0.051 120.188 120.300 -0.272 0.000 2.243 309 Y HA 0.090 4.640 4.550 0.001 0.000 0.293 309 Y C 2.065 177.906 175.900 -0.099 0.000 1.124 309 Y CA 1.505 59.517 58.100 -0.146 0.000 1.159 309 Y CB -0.780 37.615 38.460 -0.109 0.000 1.008 309 Y HN 0.189 nan 8.280 nan 0.000 0.527 310 G N 0.417 109.076 108.800 -0.236 0.000 2.440 310 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 310 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 310 G C 1.677 176.414 174.900 -0.271 0.000 1.154 310 G CA 1.281 46.212 45.100 -0.282 0.000 0.767 310 G HN 0.444 nan 8.290 nan 0.000 0.552 311 L N -0.850 120.203 121.223 -0.282 0.000 2.179 311 L HA 0.133 4.473 4.340 0.000 0.000 0.208 311 L C 2.496 179.269 176.870 -0.163 0.000 1.096 311 L CA 0.423 55.126 54.840 -0.228 0.000 0.779 311 L CB -0.378 41.499 42.059 -0.303 0.000 0.922 311 L HN 0.237 nan 8.230 nan 0.000 0.443 312 F N 1.155 120.918 119.950 -0.312 0.000 2.102 312 F HA -0.226 4.301 4.527 0.000 0.000 0.298 312 F C 2.136 177.724 175.800 -0.353 0.000 1.105 312 F CA 1.586 59.422 58.000 -0.273 0.000 1.239 312 F CB -0.230 38.608 39.000 -0.269 0.000 0.991 312 F HN -0.130 nan 8.300 nan 0.000 0.474 313 L N 0.417 121.319 121.223 -0.534 0.000 2.083 313 L HA -0.238 4.102 4.340 0.000 0.000 0.209 313 L C 2.635 179.238 176.870 -0.445 0.000 1.083 313 L CA 1.795 56.267 54.840 -0.613 0.000 0.752 313 L CB -0.856 40.891 42.059 -0.520 0.000 0.899 313 L HN 0.163 nan 8.230 nan 0.000 0.433 314 K N 0.497 120.710 120.400 -0.312 0.000 2.063 314 K HA -0.184 4.136 4.320 0.000 0.000 0.208 314 K C 2.026 178.507 176.600 -0.197 0.000 1.048 314 K CA 1.603 57.767 56.287 -0.204 0.000 0.928 314 K CB -0.347 32.075 32.500 -0.128 0.000 0.713 314 K HN 0.353 nan 8.250 nan 0.000 0.442 315 G N 1.052 109.712 108.800 -0.233 0.000 2.448 315 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 315 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 315 G C 1.427 176.182 174.900 -0.242 0.000 1.127 315 G CA 0.686 45.670 45.100 -0.193 0.000 0.766 315 G HN 0.299 nan 8.290 nan 0.000 0.552 316 I N 0.183 120.506 120.570 -0.412 0.000 2.761 316 I HA 0.141 4.311 4.170 0.000 0.000 0.261 316 I C 1.994 178.011 176.117 -0.168 0.000 1.198 316 I CA 0.871 61.950 61.300 -0.368 0.000 1.482 316 I CB 0.142 37.725 38.000 -0.695 0.000 1.100 316 I HN 0.336 nan 8.210 nan 0.000 0.445 317 G N 1.259 109.960 108.800 -0.166 0.000 2.143 317 G HA2 -0.155 3.805 3.960 0.000 0.000 0.175 317 G HA3 -0.155 3.805 3.960 0.000 0.000 0.175 317 G C -0.108 174.717 174.900 -0.124 0.000 1.004 317 G CA -0.613 44.444 45.100 -0.072 0.000 0.671 317 G HN 0.175 nan 8.290 nan 0.000 0.512 318 L N 1.369 122.463 121.223 -0.214 0.000 2.341 318 L HA 0.722 5.062 4.340 0.000 0.000 0.278 318 L C 0.559 177.303 176.870 -0.211 0.000 1.005 318 L CA -0.618 54.072 54.840 -0.250 0.000 0.818 318 L CB 2.197 44.085 42.059 -0.285 0.000 1.259 318 L HN 0.227 nan 8.230 nan 0.000 0.418 319 T N 2.955 117.402 114.554 -0.178 0.000 2.749 319 T HA 0.434 4.785 4.350 0.000 0.000 0.287 319 T C -0.555 174.076 174.700 -0.114 0.000 0.970 319 T CA -0.592 61.426 62.100 -0.136 0.000 0.980 319 T CB 0.794 69.601 68.868 -0.101 0.000 0.924 319 T HN 0.338 nan 8.240 nan 0.000 0.456 320 L N 4.171 125.329 121.223 -0.109 0.000 2.380 320 L HA 0.524 4.864 4.340 0.000 0.000 0.273 320 L C 0.145 177.005 176.870 -0.016 0.000 1.138 320 L CA 0.291 55.103 54.840 -0.046 0.000 0.832 320 L CB 0.656 42.678 42.059 -0.062 0.000 1.124 320 L HN 0.855 nan 8.230 nan 0.000 0.454 321 E N 4.221 124.425 120.200 0.008 0.000 2.224 321 E HA 0.256 4.606 4.350 0.000 0.000 0.265 321 E C -1.407 175.100 176.600 -0.156 0.000 0.878 321 E CA -0.700 55.670 56.400 -0.050 0.000 0.759 321 E CB 1.290 30.960 29.700 -0.050 0.000 1.164 321 E HN 0.718 nan 8.360 nan 0.000 0.414 322 Q N 2.983 122.603 119.800 -0.301 0.000 2.256 322 Q HA 0.615 4.955 4.340 0.000 0.000 0.254 322 Q C -1.590 174.187 176.000 -0.370 0.000 0.916 322 Q CA -0.434 54.952 55.803 -0.695 0.000 0.932 322 Q CB 1.435 29.794 28.738 -0.632 0.000 1.207 322 Q HN 0.563 nan 8.270 nan 0.000 0.426 323 A N 3.705 126.330 122.820 -0.324 0.000 2.498 323 A HA 0.616 4.937 4.320 0.000 0.000 0.298 323 A C -1.929 175.632 177.584 -0.038 0.000 1.075 323 A CA -0.739 51.221 52.037 -0.128 0.000 0.714 323 A CB 1.591 20.538 19.000 -0.089 0.000 1.299 323 A HN 0.677 nan 8.150 nan 0.000 0.407 324 L N 1.177 122.371 121.223 -0.049 0.000 2.287 324 L HA 0.431 4.771 4.340 0.000 0.000 0.287 324 L C -0.106 176.605 176.870 -0.266 0.000 1.022 324 L CA -0.120 54.629 54.840 -0.153 0.000 0.814 324 L CB 1.321 43.300 42.059 -0.132 0.000 1.217 324 L HN 0.703 nan 8.230 nan 0.000 0.420 325 Q N 3.777 123.277 119.800 -0.499 0.000 2.373 325 Q HA 0.066 4.406 4.340 0.000 0.000 0.255 325 Q C 0.889 176.485 176.000 -0.674 0.000 0.980 325 Q CA 0.055 55.472 55.803 -0.644 0.000 0.882 325 Q CB 0.684 28.732 28.738 -1.150 0.000 1.249 325 Q HN 0.790 nan 8.270 nan 0.000 0.438 326 F N 0.501 120.259 119.950 -0.320 0.000 2.269 326 F HA -0.126 4.402 4.527 0.000 0.000 0.301 326 F C 1.575 177.306 175.800 -0.114 0.000 1.082 326 F CA 0.670 58.577 58.000 -0.155 0.000 1.360 326 F CB -0.546 38.443 39.000 -0.018 0.000 1.041 326 F HN 0.623 nan 8.300 nan 0.000 0.512 327 W N 1.249 122.122 121.300 -0.713 0.000 2.770 327 W HA 0.211 4.871 4.660 0.001 0.000 0.256 327 W C 0.486 176.870 176.519 -0.226 0.000 1.291 327 W CA -0.363 56.719 57.345 -0.438 0.000 1.396 327 W CB -0.922 28.158 29.460 -0.633 0.000 1.114 327 W HN -0.043 nan 8.180 nan 0.000 0.637 328 K N 2.931 123.061 120.400 -0.449 0.000 2.416 328 K HA -0.009 4.311 4.320 0.000 0.000 0.283 328 K C -0.101 176.408 176.600 -0.151 0.000 1.037 328 K CA 0.325 56.419 56.287 -0.321 0.000 0.995 328 K CB 0.609 32.764 32.500 -0.575 0.000 0.938 328 K HN 0.156 nan 8.250 nan 0.000 0.475 342 D N 2.729 123.253 120.400 0.207 0.000 2.352 342 D HA 0.159 4.799 4.640 0.000 0.000 0.245 342 D C 0.837 177.169 176.300 0.052 0.000 1.224 342 D CA 0.252 54.361 54.000 0.183 0.000 0.879 342 D CB 1.060 42.000 40.800 0.234 0.000 1.057 342 D HN 0.257 nan 8.370 nan 0.000 0.491 343 K N 1.914 122.308 120.400 -0.011 0.000 2.442 343 K HA 0.021 4.341 4.320 0.000 0.000 0.198 343 K C 1.202 177.403 176.600 -0.665 0.000 1.042 343 K CA 0.559 56.684 56.287 -0.270 0.000 0.958 343 K CB 0.134 32.522 32.500 -0.187 0.000 0.766 343 K HN 0.666 nan 8.250 nan 0.000 0.474 344 G N 0.910 109.411 108.800 -0.499 0.000 2.137 344 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 344 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 344 G C -0.466 173.973 174.900 -0.768 0.000 1.002 344 G CA -0.172 44.422 45.100 -0.843 0.000 0.702 344 G HN 0.176 nan 8.290 nan 0.000 0.515 345 Y N 0.275 120.438 120.300 -0.228 0.000 2.376 345 Y HA 0.738 5.289 4.550 0.000 0.000 0.325 345 Y C 0.729 176.617 175.900 -0.020 0.000 1.199 345 Y CA -0.730 57.279 58.100 -0.152 0.000 1.206 345 Y CB 2.064 40.500 38.460 -0.040 0.000 1.229 345 Y HN 0.204 nan 8.280 nan 0.000 0.480 346 S N 1.656 117.432 115.700 0.127 0.000 2.547 346 S HA 0.626 5.096 4.470 0.000 0.000 0.281 346 S C -1.754 172.908 174.600 0.103 0.000 1.118 346 S CA -0.528 57.773 58.200 0.168 0.000 0.947 346 S CB 0.360 63.606 63.200 0.075 0.000 1.053 346 S HN 0.500 nan 8.310 nan 0.000 0.482 347 Y N 3.112 123.480 120.300 0.113 0.000 2.446 347 Y HA 0.544 5.094 4.550 0.001 0.000 0.338 347 Y C 0.511 176.453 175.900 0.071 0.000 1.055 347 Y CA -0.662 57.488 58.100 0.084 0.000 1.101 347 Y CB 1.836 40.351 38.460 0.092 0.000 1.221 347 Y HN 0.891 nan 8.280 nan 0.000 0.460 348 N N 1.521 120.322 118.700 0.169 0.000 2.455 348 N HA 0.704 5.444 4.740 0.000 0.000 0.278 348 N C -1.687 173.866 175.510 0.072 0.000 1.291 348 N CA -0.938 52.178 53.050 0.110 0.000 0.780 348 N CB 1.906 40.431 38.487 0.063 0.000 1.520 348 N HN 0.554 nan 8.380 nan 0.000 0.486 349 I N -3.297 117.295 120.570 0.037 0.000 2.892 349 I HA 0.760 4.931 4.170 0.000 0.000 0.306 349 I C -0.753 175.324 176.117 -0.066 0.000 1.078 349 I CA -1.146 60.138 61.300 -0.027 0.000 1.032 349 I CB 2.274 40.251 38.000 -0.039 0.000 1.229 349 I HN 0.858 nan 8.210 nan 0.000 0.435 350 R N 1.639 122.062 120.500 -0.128 0.000 2.710 350 R HA 0.467 4.807 4.340 0.000 0.000 0.270 350 R C -1.321 174.819 176.300 -0.267 0.000 1.021 350 R CA -0.916 55.090 56.100 -0.156 0.000 0.889 350 R CB 1.074 31.315 30.300 -0.099 0.000 1.243 350 R HN 0.643 nan 8.270 nan 0.000 0.464 351 H N 1.000 119.893 119.070 -0.294 0.000 2.848 351 H HA 0.017 4.573 4.556 0.000 0.000 0.341 351 H C 0.790 175.759 175.328 -0.600 0.000 1.060 351 H CA 1.201 56.956 56.048 -0.489 0.000 1.444 351 H CB 1.530 30.805 29.762 -0.811 0.000 1.446 351 H HN 0.811 nan 8.280 nan 0.000 0.583 352 S N 3.527 119.049 115.700 -0.296 0.000 2.527 352 S HA -0.056 4.414 4.470 0.000 0.000 0.222 352 S C 0.866 175.389 174.600 -0.127 0.000 0.985 352 S CA -0.302 57.787 58.200 -0.185 0.000 0.921 352 S CB -0.359 62.787 63.200 -0.089 0.000 0.772 352 S HN 0.441 nan 8.310 nan 0.000 0.529 361 D N 1.099 121.415 120.400 -0.140 0.000 2.388 361 D HA 0.364 5.004 4.640 0.000 0.000 0.221 361 D C -0.700 175.550 176.300 -0.084 0.000 1.133 361 D CA -0.286 53.651 54.000 -0.105 0.000 0.831 361 D CB -0.318 40.407 40.800 -0.125 0.000 0.962 361 D HN 0.420 nan 8.370 nan 0.000 0.502 362 Y N 0.851 121.177 120.300 0.043 0.000 2.497 362 Y HA 0.122 4.672 4.550 0.001 0.000 0.334 362 Y C 1.359 177.307 175.900 0.079 0.000 1.199 362 Y CA 0.233 58.376 58.100 0.072 0.000 1.425 362 Y CB 0.565 39.069 38.460 0.075 0.000 1.291 362 Y HN -0.285 nan 8.280 nan 0.000 0.562 363 T N 6.203 120.941 114.554 0.306 0.000 2.795 363 T HA 0.297 4.648 4.350 0.000 0.000 0.282 363 T C -2.464 172.427 174.700 0.319 0.000 0.980 363 T CA -1.628 60.617 62.100 0.242 0.000 1.012 363 T CB 0.965 69.957 68.868 0.206 0.000 0.936 363 T HN 0.282 nan 8.240 nan 0.000 0.457 364 P HA 0.080 nan 4.420 nan 0.000 0.264 364 P C -0.413 177.157 177.300 0.450 0.000 1.183 364 P CA -0.213 63.036 63.100 0.249 0.000 0.763 364 P CB 0.182 32.027 31.700 0.241 0.000 0.807 365 F N 1.137 121.120 119.950 0.055 0.000 2.484 365 F HA 0.120 4.648 4.527 0.000 0.000 0.360 365 F C 1.583 177.180 175.800 -0.338 0.000 1.101 365 F CA -0.960 57.007 58.000 -0.054 0.000 1.251 365 F CB -0.403 38.559 39.000 -0.063 0.000 1.132 365 F HN 0.241 nan 8.300 nan 0.000 0.570 366 S N 1.175 116.813 115.700 -0.103 0.000 2.645 366 S HA 0.139 4.610 4.470 0.000 0.000 0.266 366 S C 1.135 175.672 174.600 -0.105 0.000 1.258 366 S CA -0.774 57.253 58.200 -0.287 0.000 0.990 366 S CB 0.782 64.004 63.200 0.036 0.000 0.967 366 S HN 0.704 nan 8.310 nan 0.000 0.556 367 C N 0.295 119.574 119.300 -0.035 0.000 2.413 367 C HA -0.053 4.407 4.460 0.000 0.000 0.276 367 C C 2.723 177.747 174.990 0.058 0.000 1.248 367 C CA 0.525 59.573 59.018 0.050 0.000 1.742 367 C CB -1.809 25.998 27.740 0.112 0.000 2.017 367 C HN 0.815 nan 8.230 nan 0.000 0.481 368 L N 0.674 121.931 121.223 0.056 0.000 2.083 368 L HA -0.179 4.161 4.340 0.000 0.000 0.209 368 L C 2.665 179.545 176.870 0.018 0.000 1.083 368 L CA 1.640 56.510 54.840 0.049 0.000 0.752 368 L CB -0.675 41.415 42.059 0.052 0.000 0.899 368 L HN 0.426 nan 8.230 nan 0.000 0.433 369 K N 0.887 121.278 120.400 -0.015 0.000 2.057 369 K HA -0.174 4.146 4.320 0.000 0.000 0.207 369 K C 2.047 178.608 176.600 -0.065 0.000 1.049 369 K CA 1.387 57.619 56.287 -0.092 0.000 0.931 369 K CB -0.057 32.320 32.500 -0.204 0.000 0.714 369 K HN 0.201 nan 8.250 nan 0.000 0.440 370 I N 0.682 121.267 120.570 0.024 0.000 2.252 370 I HA -0.253 3.917 4.170 0.000 0.000 0.245 370 I C 2.176 178.385 176.117 0.154 0.000 1.102 370 I CA 1.097 62.466 61.300 0.116 0.000 1.385 370 I CB -0.135 37.950 38.000 0.143 0.000 1.064 370 I HN 0.177 nan 8.210 nan 0.000 0.414 371 I N 0.199 120.818 120.570 0.082 0.000 2.286 371 I HA -0.239 3.931 4.170 0.000 0.000 0.245 371 I C 2.130 178.262 176.117 0.026 0.000 1.104 371 I CA 1.391 62.693 61.300 0.003 0.000 1.397 371 I CB -0.032 37.961 38.000 -0.013 0.000 1.072 371 I HN 0.177 nan 8.210 nan 0.000 0.417 372 L N -0.666 120.584 121.223 0.044 0.000 2.463 372 L HA 0.130 4.470 4.340 0.000 0.000 0.219 372 L C 1.072 177.966 176.870 0.040 0.000 1.088 372 L CA -0.054 54.809 54.840 0.038 0.000 0.849 372 L CB -0.066 42.009 42.059 0.027 0.000 1.012 372 L HN 0.239 nan 8.230 nan 0.000 0.468 373 S N -1.795 113.922 115.700 0.027 0.000 2.726 373 S HA 0.355 4.825 4.470 0.000 0.000 0.308 373 S C 0.042 174.656 174.600 0.023 0.000 1.115 373 S CA -0.639 57.561 58.200 0.000 0.000 0.965 373 S CB 1.415 64.575 63.200 -0.066 0.000 1.145 373 S HN 0.340 nan 8.310 nan 0.000 0.532 374 N N 0.790 119.493 118.700 0.006 0.000 2.688 374 N HA -0.106 4.635 4.740 0.000 0.000 0.258 374 N C -2.679 172.886 175.510 0.092 0.000 1.016 374 N CA 0.563 53.634 53.050 0.035 0.000 0.747 374 N CB -1.156 37.314 38.487 -0.029 0.000 0.895 374 N HN 0.599 nan 8.380 nan 0.000 0.543 375 P HA 0.103 nan 4.420 nan 0.000 0.268 375 P C -2.464 174.703 177.300 -0.221 0.000 1.205 375 P CA -0.680 62.301 63.100 -0.199 0.000 0.771 375 P CB 0.322 31.988 31.700 -0.056 0.000 0.858 376 P HA 0.160 nan 4.420 nan 0.000 0.276 376 P C -0.022 177.076 177.300 -0.337 0.000 1.230 376 P CA 0.093 62.809 63.100 -0.641 0.000 0.776 376 P CB 0.560 31.711 31.700 -0.915 0.000 0.888 377 S N 1.806 117.378 115.700 -0.214 0.000 0.000 377 S HA 0.086 4.557 4.470 0.000 0.000 0.000 377 S C 1.528 176.010 174.600 -0.196 0.000 0.000 377 S CA -0.540 57.569 58.200 -0.151 0.000 0.000 377 S CB 0.301 63.458 63.200 -0.072 0.000 0.000 377 S HN 0.407 nan 8.310 nan 0.000 0.000 378 Q N 0.710 120.420 119.800 -0.151 0.000 2.226 378 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 378 Q C 1.923 177.799 176.000 -0.207 0.000 0.975 378 Q CA 1.369 57.067 55.803 -0.175 0.000 0.866 378 Q CB -0.984 27.685 28.738 -0.114 0.000 0.915 378 Q HN 0.853 nan 8.270 nan 0.000 0.440 379 G N 0.284 109.002 108.800 -0.137 0.000 2.920 379 G HA2 -0.047 3.913 3.960 0.000 0.000 0.208 379 G HA3 -0.047 3.913 3.960 0.000 0.000 0.208 379 G C -0.077 174.740 174.900 -0.138 0.000 1.159 379 G CA -0.088 44.957 45.100 -0.092 0.000 0.784 379 G HN 0.133 nan 8.290 nan 0.000 0.535 380 D N -0.892 119.343 120.400 -0.275 0.000 2.163 380 D HA 0.384 5.024 4.640 0.000 0.000 0.248 380 D C -0.409 175.576 176.300 -0.525 0.000 1.035 380 D CA -0.498 53.352 54.000 -0.250 0.000 0.872 380 D CB 1.564 42.187 40.800 -0.296 0.000 1.183 380 D HN 0.147 nan 8.370 nan 0.000 0.445 381 Y N -0.593 119.606 120.300 -0.169 0.000 2.557 381 Y HA 0.068 4.618 4.550 0.000 0.000 0.247 381 Y C 0.966 176.760 175.900 -0.178 0.000 1.164 381 Y CA -0.499 57.491 58.100 -0.183 0.000 1.218 381 Y CB 0.044 38.414 38.460 -0.150 0.000 1.210 381 Y HN 0.451 nan 8.280 nan 0.000 0.529 382 H N -1.658 117.377 119.070 -0.059 0.000 2.344 382 H HA 0.754 5.310 4.556 0.000 0.000 0.333 382 H C 1.025 176.281 175.328 -0.121 0.000 1.607 382 H CA -0.476 55.524 56.048 -0.080 0.000 1.455 382 H CB 0.292 30.015 29.762 -0.064 0.000 1.716 382 H HN 0.163 nan 8.280 nan 0.000 0.646 383 G N -1.789 107.082 108.800 0.118 0.000 2.582 383 G HA2 -0.172 3.789 3.960 0.000 0.000 0.222 383 G HA3 -0.172 3.789 3.960 0.000 0.000 0.222 383 G C -0.947 174.041 174.900 0.146 0.000 1.311 383 G CA -0.514 44.634 45.100 0.079 0.000 0.915 383 G HN 1.140 nan 8.290 nan 0.000 0.528 384 C N 1.850 121.332 119.300 0.303 0.000 2.301 384 C HA 0.764 5.224 4.460 0.000 0.000 0.323 384 C C -0.478 174.476 174.990 -0.059 0.000 1.265 384 C CA -1.137 57.915 59.018 0.057 0.000 1.503 384 C CB 1.016 28.760 27.740 0.006 0.000 2.195 384 C HN 0.586 nan 8.230 nan 0.000 0.477 385 P HA -0.066 nan 4.420 nan 0.000 0.218 385 P C 1.127 178.225 177.300 -0.337 0.000 1.148 385 P CA 1.531 64.440 63.100 -0.319 0.000 0.822 385 P CB -0.056 31.342 31.700 -0.504 0.000 0.784 386 F N -0.131 119.763 119.950 -0.094 0.000 2.234 386 F HA -0.093 4.434 4.527 0.000 0.000 0.299 386 F C 2.591 178.251 175.800 -0.233 0.000 1.087 386 F CA 1.146 59.126 58.000 -0.034 0.000 1.340 386 F CB -0.797 38.273 39.000 0.116 0.000 1.031 386 F HN -0.146 nan 8.300 nan 0.000 0.500 387 R N -0.464 119.746 120.500 -0.483 0.000 2.090 387 R HA 0.007 4.348 4.340 0.000 0.000 0.219 387 R C 1.513 177.427 176.300 -0.642 0.000 1.100 387 R CA 1.718 57.167 56.100 -1.085 0.000 0.991 387 R CB -0.757 28.729 30.300 -1.357 0.000 0.893 387 R HN 0.320 nan 8.270 nan 0.000 0.443 388 H N -1.198 117.724 119.070 -0.247 0.000 2.654 388 H HA 0.415 4.971 4.556 0.000 0.000 0.264 388 H C -0.147 175.085 175.328 -0.160 0.000 0.954 388 H CA 0.204 56.139 56.048 -0.189 0.000 1.199 388 H CB 0.657 30.304 29.762 -0.192 0.000 1.446 388 H HN 0.006 nan 8.280 nan 0.000 0.516 389 S N 0.999 116.659 115.700 -0.066 0.000 2.545 389 S HA 0.001 4.471 4.470 0.000 0.000 0.275 389 S C -0.213 174.352 174.600 -0.058 0.000 1.299 389 S CA -0.604 57.546 58.200 -0.083 0.000 1.048 389 S CB 0.971 64.095 63.200 -0.126 0.000 0.938 389 S HN 0.369 nan 8.310 nan 0.000 0.496 390 D N 2.874 123.242 120.400 -0.053 0.000 2.525 390 D HA 0.065 4.705 4.640 0.000 0.000 0.235 390 D C -1.540 174.744 176.300 -0.028 0.000 1.137 390 D CA -1.169 52.810 54.000 -0.035 0.000 0.868 390 D CB 0.750 41.527 40.800 -0.039 0.000 1.180 390 D HN 0.119 nan 8.370 nan 0.000 0.465 391 P HA -0.167 nan 4.420 nan 0.000 0.218 391 P C 0.902 178.199 177.300 -0.004 0.000 1.148 391 P CA 0.873 63.979 63.100 0.010 0.000 0.822 391 P CB 0.170 31.885 31.700 0.026 0.000 0.784 392 E N -0.021 120.172 120.200 -0.013 0.000 2.077 392 E HA -0.141 4.209 4.350 0.000 0.000 0.193 392 E C 1.869 178.447 176.600 -0.036 0.000 0.989 392 E CA 1.287 57.675 56.400 -0.019 0.000 0.800 392 E CB -1.181 28.508 29.700 -0.019 0.000 0.746 392 E HN 0.156 nan 8.360 nan 0.000 0.452 393 L N -0.153 121.041 121.223 -0.048 0.000 2.109 393 L HA -0.092 4.248 4.340 0.000 0.000 0.207 393 L C 2.471 179.285 176.870 -0.093 0.000 1.086 393 L CA 0.649 55.446 54.840 -0.071 0.000 0.760 393 L CB -0.511 41.501 42.059 -0.077 0.000 0.910 393 L HN 0.217 nan 8.230 nan 0.000 0.437 394 L N 0.529 121.701 121.223 -0.084 0.000 2.046 394 L HA -0.222 4.119 4.340 0.000 0.000 0.208 394 L C 2.605 179.428 176.870 -0.079 0.000 1.077 394 L CA 1.821 56.598 54.840 -0.105 0.000 0.747 394 L CB -0.581 41.438 42.059 -0.066 0.000 0.896 394 L HN 0.131 nan 8.230 nan 0.000 0.432 395 K N -0.864 119.515 120.400 -0.034 0.000 2.044 395 K HA -0.262 4.059 4.320 0.000 0.000 0.210 395 K C 2.099 178.672 176.600 -0.045 0.000 1.049 395 K CA 2.147 58.426 56.287 -0.014 0.000 0.927 395 K CB -0.185 32.315 32.500 0.001 0.000 0.713 395 K HN 0.535 nan 8.250 nan 0.000 0.443 396 Q N 0.147 119.907 119.800 -0.066 0.000 2.084 396 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 396 Q C 2.068 177.981 176.000 -0.145 0.000 0.978 396 Q CA 1.629 57.382 55.803 -0.083 0.000 0.844 396 Q CB -0.083 28.609 28.738 -0.076 0.000 0.898 396 Q HN 0.107 nan 8.270 nan 0.000 0.426 397 K N 1.183 121.457 120.400 -0.209 0.000 2.057 397 K HA -0.104 4.216 4.320 0.000 0.000 0.206 397 K C 1.747 178.030 176.600 -0.527 0.000 1.050 397 K CA 1.180 57.227 56.287 -0.399 0.000 0.935 397 K CB -0.283 31.966 32.500 -0.418 0.000 0.715 397 K HN 0.141 nan 8.250 nan 0.000 0.439 398 L N 0.487 121.555 121.223 -0.257 0.000 2.131 398 L HA -0.182 4.158 4.340 0.000 0.000 0.210 398 L C 2.537 179.417 176.870 0.018 0.000 1.092 398 L CA 1.285 56.099 54.840 -0.044 0.000 0.759 398 L CB -0.400 41.720 42.059 0.103 0.000 0.903 398 L HN 0.312 nan 8.230 nan 0.000 0.435 399 Q N -0.357 119.424 119.800 -0.030 0.000 2.079 399 Q HA -0.186 4.155 4.340 0.000 0.000 0.200 399 Q C 2.469 178.470 176.000 0.002 0.000 0.974 399 Q CA 1.858 57.662 55.803 0.002 0.000 0.840 399 Q CB -0.175 28.556 28.738 -0.012 0.000 0.898 399 Q HN 0.600 nan 8.270 nan 0.000 0.430 400 S N -0.288 115.370 115.700 -0.070 0.000 2.419 400 S HA -0.144 4.326 4.470 0.000 0.000 0.233 400 S C 1.435 176.102 174.600 0.111 0.000 1.016 400 S CA 0.740 58.918 58.200 -0.036 0.000 0.974 400 S CB -0.269 62.859 63.200 -0.121 0.000 0.786 400 S HN 0.332 nan 8.310 nan 0.000 0.492 401 Y N 1.683 122.014 120.300 0.052 0.000 2.529 401 Y HA 0.372 4.922 4.550 -0.000 0.000 0.290 401 Y C 1.046 176.980 175.900 0.057 0.000 1.177 401 Y CA -0.642 57.506 58.100 0.079 0.000 1.305 401 Y CB -0.744 37.817 38.460 0.169 0.000 1.047 401 Y HN 0.313 nan 8.280 nan 0.000 0.522 402 K N -0.454 120.056 120.400 0.183 0.000 3.192 402 K HA -0.171 4.149 4.320 0.000 0.000 0.278 402 K C -0.565 176.094 176.600 0.098 0.000 1.164 402 K CA 0.135 56.485 56.287 0.106 0.000 0.816 402 K CB -1.682 30.861 32.500 0.073 0.000 1.256 402 K HN 0.071 nan 8.250 nan 0.000 0.497 403 I N 1.819 122.473 120.570 0.140 0.000 2.634 403 I HA -0.013 4.157 4.170 0.000 0.000 0.284 403 I C 1.610 177.778 176.117 0.086 0.000 1.124 403 I CA 0.156 61.529 61.300 0.122 0.000 1.417 403 I CB 0.739 38.856 38.000 0.195 0.000 1.396 403 I HN 0.242 nan 8.210 nan 0.000 0.571 404 S N 6.709 122.447 115.700 0.064 0.000 2.573 404 S HA 0.135 4.605 4.470 0.000 0.000 0.277 404 S C -1.743 172.890 174.600 0.056 0.000 1.346 404 S CA -0.796 57.433 58.200 0.049 0.000 1.034 404 S CB 0.507 63.730 63.200 0.037 0.000 0.879 404 S HN 0.442 nan 8.310 nan 0.000 0.528 405 P HA -0.015 nan 4.420 nan 0.000 0.216 405 P C 1.739 179.067 177.300 0.046 0.000 1.153 405 P CA 1.701 64.826 63.100 0.042 0.000 0.858 405 P CB -0.474 31.245 31.700 0.031 0.000 0.789 406 G N -0.483 108.341 108.800 0.041 0.000 2.418 406 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 406 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 406 G C 1.796 176.727 174.900 0.052 0.000 1.158 406 G CA 0.915 46.039 45.100 0.039 0.000 0.771 406 G HN 0.360 nan 8.290 nan 0.000 0.545 407 G N 1.066 109.903 108.800 0.062 0.000 2.421 407 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 407 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 407 G C 1.772 176.739 174.900 0.110 0.000 1.171 407 G CA 0.785 45.936 45.100 0.084 0.000 0.775 407 G HN 0.433 nan 8.290 nan 0.000 0.543 408 I N 0.731 121.367 120.570 0.109 0.000 2.226 408 I HA -0.192 3.978 4.170 0.000 0.000 0.245 408 I C 3.006 179.183 176.117 0.100 0.000 1.100 408 I CA 1.299 62.672 61.300 0.121 0.000 1.374 408 I CB -0.289 37.769 38.000 0.097 0.000 1.057 408 I HN 0.257 nan 8.210 nan 0.000 0.413 409 S N 0.229 115.973 115.700 0.074 0.000 2.359 409 S HA -0.257 4.213 4.470 0.000 0.000 0.224 409 S C 2.037 176.675 174.600 0.063 0.000 1.035 409 S CA 1.625 59.861 58.200 0.060 0.000 1.018 409 S CB -0.162 63.065 63.200 0.044 0.000 0.876 409 S HN 0.434 nan 8.310 nan 0.000 0.448 410 Q N -0.044 119.795 119.800 0.064 0.000 2.084 410 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 410 Q C 2.249 178.291 176.000 0.070 0.000 0.978 410 Q CA 1.560 57.396 55.803 0.056 0.000 0.844 410 Q CB -0.266 28.500 28.738 0.047 0.000 0.898 410 Q HN 0.599 nan 8.270 nan 0.000 0.426 411 I N 0.641 121.274 120.570 0.105 0.000 2.179 411 I HA -0.303 3.867 4.170 0.000 0.000 0.242 411 I C 2.186 178.386 176.117 0.139 0.000 1.088 411 I CA 1.126 62.507 61.300 0.134 0.000 1.357 411 I CB -0.226 37.919 38.000 0.243 0.000 1.051 411 I HN 0.205 nan 8.210 nan 0.000 0.409 412 L N 0.092 121.395 121.223 0.133 0.000 2.093 412 L HA -0.215 4.125 4.340 0.000 0.000 0.208 412 L C 2.066 178.987 176.870 0.085 0.000 1.085 412 L CA 1.123 56.034 54.840 0.118 0.000 0.755 412 L CB -0.681 41.434 42.059 0.092 0.000 0.904 412 L HN 0.247 nan 8.230 nan 0.000 0.435 413 D N 0.179 120.620 120.400 0.068 0.000 2.144 413 D HA -0.129 4.511 4.640 0.000 0.000 0.200 413 D C 2.402 178.739 176.300 0.062 0.000 0.978 413 D CA 1.051 55.083 54.000 0.053 0.000 0.833 413 D CB -0.117 40.709 40.800 0.044 0.000 0.961 413 D HN 0.224 nan 8.370 nan 0.000 0.470 414 L N 0.168 121.432 121.223 0.069 0.000 2.046 414 L HA -0.149 4.192 4.340 0.000 0.000 0.208 414 L C 2.479 179.366 176.870 0.028 0.000 1.077 414 L CA 0.614 55.509 54.840 0.091 0.000 0.747 414 L CB -0.321 41.761 42.059 0.039 0.000 0.896 414 L HN -0.045 nan 8.230 nan 0.000 0.432 415 V N -0.165 119.781 119.914 0.053 0.000 2.343 415 V HA -0.302 3.818 4.120 0.000 0.000 0.247 415 V C 2.462 178.555 176.094 -0.001 0.000 1.051 415 V CA 1.691 64.040 62.300 0.083 0.000 1.036 415 V CB -0.568 31.399 31.823 0.241 0.000 0.654 415 V HN 0.421 nan 8.190 nan 0.000 0.451 416 K N 0.248 120.654 120.400 0.010 0.000 2.113 416 K HA -0.149 4.171 4.320 0.000 0.000 0.208 416 K C 1.930 178.467 176.600 -0.104 0.000 1.047 416 K CA 1.526 57.803 56.287 -0.017 0.000 0.928 416 K CB -0.485 32.018 32.500 0.006 0.000 0.716 416 K HN 0.579 nan 8.250 nan 0.000 0.446 417 G N 0.755 109.448 108.800 -0.178 0.000 3.088 417 G HA2 -0.088 3.872 3.960 0.000 0.000 0.212 417 G HA3 -0.088 3.872 3.960 0.000 0.000 0.212 417 G C 0.421 174.825 174.900 -0.826 0.000 1.173 417 G CA 0.673 45.534 45.100 -0.398 0.000 0.779 417 G HN 0.336 nan 8.290 nan 0.000 0.540 418 T N -2.255 111.897 114.554 -0.671 0.000 4.712 418 T HA -0.272 4.078 4.350 0.000 0.000 0.304 418 T C 0.323 174.263 174.700 -1.268 0.000 1.250 418 T CA 1.061 62.539 62.100 -1.036 0.000 2.371 418 T CB -2.764 65.746 68.868 -0.597 0.000 1.829 418 T HN 0.546 nan 8.240 nan 0.000 0.953 419 H N 0.778 119.486 119.070 -0.603 0.000 2.799 419 H HA 0.316 4.873 4.556 0.000 0.000 0.225 419 H C 0.998 176.127 175.328 -0.331 0.000 1.904 419 H CA -0.363 55.452 56.048 -0.389 0.000 1.344 419 H CB -0.378 29.256 29.762 -0.214 0.000 1.744 419 H HN 0.511 nan 8.280 nan 0.000 0.542 420 Y N 0.946 121.252 120.300 0.009 0.000 2.145 420 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 420 Y C 2.427 178.247 175.900 -0.134 0.000 1.145 420 Y CA 0.965 59.044 58.100 -0.035 0.000 1.148 420 Y CB -0.239 38.245 38.460 0.040 0.000 0.981 420 Y HN 0.351 nan 8.280 nan 0.000 0.507 421 Q N -0.474 119.385 119.800 0.098 0.000 2.167 421 Q HA -0.105 4.236 4.340 0.000 0.000 0.202 421 Q C 2.308 178.286 176.000 -0.037 0.000 0.970 421 Q CA 1.551 57.386 55.803 0.053 0.000 0.855 421 Q CB -0.269 28.527 28.738 0.097 0.000 0.911 421 Q HN 0.322 nan 8.270 nan 0.000 0.438 422 V N 0.736 120.614 119.914 -0.060 0.000 2.515 422 V HA -0.223 3.897 4.120 0.000 0.000 0.250 422 V C 2.201 178.216 176.094 -0.132 0.000 1.058 422 V CA 1.590 63.831 62.300 -0.098 0.000 1.064 422 V CB -0.889 30.869 31.823 -0.108 0.000 0.675 422 V HN 0.382 nan 8.190 nan 0.000 0.461 423 A N -1.012 121.681 122.820 -0.211 0.000 1.902 423 A HA -0.292 4.029 4.320 0.000 0.000 0.217 423 A C 2.402 179.678 177.584 -0.514 0.000 1.181 423 A CA 2.095 53.917 52.037 -0.358 0.000 0.623 423 A CB -1.159 17.538 19.000 -0.504 0.000 0.818 423 A HN 0.588 nan 8.150 nan 0.000 0.443 424 C N -0.612 118.318 119.300 -0.616 0.000 2.435 424 C HA -0.088 4.373 4.460 0.000 0.000 0.279 424 C C 2.780 177.947 174.990 0.294 0.000 1.321 424 C CA 1.385 60.307 59.018 -0.160 0.000 1.752 424 C CB -1.440 26.353 27.740 0.088 0.000 1.959 424 C HN 0.689 nan 8.230 nan 0.000 0.500 425 Q N 0.235 120.092 119.800 0.094 0.000 2.084 425 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 425 Q C 2.206 178.281 176.000 0.124 0.000 0.978 425 Q CA 1.757 57.573 55.803 0.023 0.000 0.844 425 Q CB -0.177 28.441 28.738 -0.200 0.000 0.898 425 Q HN 0.521 nan 8.270 nan 0.000 0.426 426 K N 0.494 120.949 120.400 0.091 0.000 2.057 426 K HA -0.218 4.102 4.320 0.000 0.000 0.207 426 K C 1.784 178.530 176.600 0.243 0.000 1.049 426 K CA 1.341 57.702 56.287 0.123 0.000 0.931 426 K CB -0.591 31.953 32.500 0.074 0.000 0.714 426 K HN 0.251 nan 8.250 nan 0.000 0.440 427 Y N -0.044 120.391 120.300 0.226 0.000 2.128 427 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 427 Y C 1.927 178.061 175.900 0.390 0.000 1.154 427 Y CA 2.247 60.554 58.100 0.345 0.000 1.149 427 Y CB -0.675 38.095 38.460 0.517 0.000 0.976 427 Y HN 0.171 nan 8.280 nan 0.000 0.505 428 F N 1.126 121.294 119.950 0.364 0.000 2.091 428 F HA -0.250 4.277 4.527 0.001 0.000 0.299 428 F C 2.175 178.066 175.800 0.151 0.000 1.103 428 F CA 2.363 60.500 58.000 0.228 0.000 1.228 428 F CB -0.336 38.678 39.000 0.022 0.000 0.984 428 F HN 0.157 nan 8.300 nan 0.000 0.477 429 E N -0.359 120.060 120.200 0.364 0.000 2.077 429 E HA -0.235 4.116 4.350 0.000 0.000 0.193 429 E C 2.203 178.841 176.600 0.064 0.000 0.989 429 E CA 1.580 58.108 56.400 0.214 0.000 0.800 429 E CB -0.158 29.629 29.700 0.146 0.000 0.746 429 E HN 0.373 nan 8.360 nan 0.000 0.452 430 M N 0.269 119.880 119.600 0.019 0.000 2.099 430 M HA -0.122 4.359 4.480 0.000 0.000 0.262 430 M C 2.294 178.506 176.300 -0.148 0.000 1.067 430 M CA 1.151 56.427 55.300 -0.040 0.000 1.124 430 M CB -0.673 31.923 32.600 -0.007 0.000 1.353 430 M HN 0.137 nan 8.290 nan 0.000 0.410 431 I N -0.456 119.928 120.570 -0.310 0.000 2.286 431 I HA -0.244 3.926 4.170 0.000 0.000 0.248 431 I C 1.741 177.546 176.117 -0.519 0.000 1.115 431 I CA 1.672 62.679 61.300 -0.489 0.000 1.392 431 I CB -1.438 36.103 38.000 -0.764 0.000 1.065 431 I HN 0.372 nan 8.210 nan 0.000 0.418 432 H N -0.203 118.674 119.070 -0.322 0.000 2.551 432 H HA 0.135 4.691 4.556 0.001 0.000 0.271 432 H C 0.515 175.757 175.328 -0.143 0.000 0.984 432 H CA -0.052 55.828 56.048 -0.279 0.000 1.164 432 H CB -0.072 29.422 29.762 -0.447 0.000 1.437 432 H HN 0.163 nan 8.280 nan 0.000 0.550 433 N N 0.757 119.441 118.700 -0.026 0.000 2.725 433 N HA -0.163 4.578 4.740 0.000 0.000 0.251 433 N C -0.879 174.649 175.510 0.029 0.000 1.031 433 N CA 0.829 53.876 53.050 -0.004 0.000 0.720 433 N CB -1.277 37.199 38.487 -0.018 0.000 0.930 433 N HN 0.278 nan 8.380 nan 0.000 0.543 434 V N -3.162 116.788 119.914 0.059 0.000 2.864 434 V HA 0.618 4.738 4.120 0.000 0.000 0.314 434 V C 1.042 177.172 176.094 0.060 0.000 1.073 434 V CA -0.676 61.665 62.300 0.068 0.000 0.956 434 V CB 2.136 34.024 31.823 0.107 0.000 1.023 434 V HN -0.062 nan 8.190 nan 0.000 0.435 435 D N 1.123 121.547 120.400 0.039 0.000 2.234 435 D HA 0.088 4.728 4.640 0.000 0.000 0.205 435 D C 0.147 176.456 176.300 0.014 0.000 0.962 435 D CA 1.697 55.711 54.000 0.023 0.000 0.855 435 D CB 0.288 41.095 40.800 0.012 0.000 0.951 435 D HN 0.889 nan 8.370 nan 0.000 0.500 436 D N -0.866 119.543 120.400 0.015 0.000 2.736 436 D HA 0.041 4.681 4.640 0.000 0.000 0.243 436 D C 1.232 177.516 176.300 -0.027 0.000 1.304 436 D CA -0.710 53.276 54.000 -0.024 0.000 0.934 436 D CB 0.967 41.748 40.800 -0.032 0.000 1.382 436 D HN 0.012 nan 8.370 nan 0.000 0.571 437 C N 2.729 121.958 119.300 -0.118 0.000 2.419 437 C HA 0.378 4.838 4.460 0.000 0.000 0.281 437 C C 2.014 176.899 174.990 -0.175 0.000 1.336 437 C CA 0.639 59.514 59.018 -0.239 0.000 1.770 437 C CB -1.337 25.924 27.740 -0.798 0.000 1.929 437 C HN 0.986 nan 8.230 nan 0.000 0.509 438 G N 0.083 108.783 108.800 -0.166 0.000 2.159 438 G HA2 -0.174 3.786 3.960 0.000 0.000 0.256 438 G HA3 -0.174 3.786 3.960 0.000 0.000 0.256 438 G C -0.172 174.756 174.900 0.048 0.000 0.977 438 G CA 0.599 45.679 45.100 -0.032 0.000 0.652 438 G HN 1.428 nan 8.290 nan 0.000 0.531 439 F N -1.310 118.541 119.950 -0.165 0.000 2.685 439 F HA 0.836 5.363 4.527 0.000 0.000 0.315 439 F C -0.234 175.496 175.800 -0.117 0.000 1.126 439 F CA -1.223 56.694 58.000 -0.138 0.000 0.950 439 F CB 1.023 39.921 39.000 -0.169 0.000 1.360 439 F HN 0.005 nan 8.300 nan 0.000 0.469 440 S N 2.483 118.234 115.700 0.085 0.000 2.420 440 S HA 0.454 4.924 4.470 0.000 0.000 0.313 440 S C -0.746 173.961 174.600 0.179 0.000 1.079 440 S CA -0.496 57.710 58.200 0.011 0.000 1.104 440 S CB 0.890 64.111 63.200 0.035 0.000 0.969 440 S HN 0.689 nan 8.310 nan 0.000 0.471 441 L N 4.467 125.746 121.223 0.094 0.000 2.410 441 L HA 0.336 4.677 4.340 0.000 0.000 0.273 441 L C 0.594 177.606 176.870 0.236 0.000 1.144 441 L CA 0.605 55.625 54.840 0.301 0.000 0.863 441 L CB 0.123 42.332 42.059 0.250 0.000 1.140 441 L HN 0.760 nan 8.230 nan 0.000 0.463 442 N N 1.394 120.260 118.700 0.277 0.000 2.082 442 N HA 0.147 4.888 4.740 0.000 0.000 0.228 442 N C -0.531 175.146 175.510 0.279 0.000 1.341 442 N CA -0.292 52.895 53.050 0.229 0.000 0.873 442 N CB 0.044 38.643 38.487 0.187 0.000 1.137 442 N HN 0.595 nan 8.380 nan 0.000 0.505 443 H N -0.329 118.874 119.070 0.221 0.000 3.087 443 H HA 0.256 4.812 4.556 0.000 0.000 0.348 443 H C -2.460 173.038 175.328 0.284 0.000 1.092 443 H CA -1.195 54.985 56.048 0.220 0.000 1.285 443 H CB 2.765 32.636 29.762 0.181 0.000 1.875 443 H HN -0.250 nan 8.280 nan 0.000 0.512 444 P HA -0.118 nan 4.420 nan 0.000 0.216 444 P C 0.719 178.423 177.300 0.673 0.000 1.150 444 P CA 1.514 64.820 63.100 0.343 0.000 0.843 444 P CB 0.455 32.197 31.700 0.070 0.000 0.787 445 N N -1.233 117.958 118.700 0.818 0.000 2.381 445 N HA -0.144 4.596 4.740 0.000 0.000 0.182 445 N C 1.831 177.576 175.510 0.393 0.000 1.025 445 N CA 0.533 53.903 53.050 0.534 0.000 0.888 445 N CB -0.396 38.235 38.487 0.240 0.000 0.965 445 N HN 0.278 nan 8.380 nan 0.000 0.438 446 Q N 0.068 120.076 119.800 0.347 0.000 2.049 446 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 446 Q C 1.781 177.850 176.000 0.115 0.000 0.971 446 Q CA 0.957 56.843 55.803 0.138 0.000 0.833 446 Q CB -0.197 28.606 28.738 0.108 0.000 0.896 446 Q HN 0.427 nan 8.270 nan 0.000 0.434 447 F N 0.541 120.613 119.950 0.204 0.000 2.091 447 F HA -0.306 4.221 4.527 -0.000 0.000 0.299 447 F C 1.942 177.984 175.800 0.403 0.000 1.103 447 F CA 1.841 60.040 58.000 0.332 0.000 1.228 447 F CB -0.345 38.946 39.000 0.486 0.000 0.984 447 F HN 0.243 nan 8.300 nan 0.000 0.477 448 F N 0.511 120.871 119.950 0.683 0.000 2.069 448 F HA -0.259 4.268 4.527 0.000 0.000 0.298 448 F C 2.417 178.387 175.800 0.283 0.000 1.113 448 F CA 1.839 60.169 58.000 0.550 0.000 1.214 448 F CB -1.134 38.135 39.000 0.448 0.000 0.978 448 F HN 0.063 nan 8.300 nan 0.000 0.474 449 C N 0.786 120.183 119.300 0.161 0.000 2.429 449 C HA -0.147 4.313 4.460 0.000 0.000 0.277 449 C C 2.732 177.630 174.990 -0.154 0.000 1.262 449 C CA 1.139 60.129 59.018 -0.046 0.000 1.733 449 C CB -1.048 26.700 27.740 0.014 0.000 2.010 449 C HN 0.494 nan 8.230 nan 0.000 0.483 450 E N 0.433 120.508 120.200 -0.209 0.000 2.106 450 E HA -0.143 4.207 4.350 0.000 0.000 0.192 450 E C 2.345 178.919 176.600 -0.043 0.000 0.984 450 E CA 1.221 57.450 56.400 -0.285 0.000 0.806 450 E CB -0.579 28.596 29.700 -0.875 0.000 0.750 450 E HN 0.640 nan 8.360 nan 0.000 0.458 451 S N 0.644 116.364 115.700 0.033 0.000 2.348 451 S HA -0.169 4.301 4.470 0.000 0.000 0.221 451 S C 1.921 176.450 174.600 -0.118 0.000 1.033 451 S CA 1.015 59.152 58.200 -0.105 0.000 1.010 451 S CB 0.050 63.348 63.200 0.164 0.000 0.891 451 S HN 0.127 nan 8.310 nan 0.000 0.442 452 Q N 0.887 120.556 119.800 -0.218 0.000 2.135 452 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 452 Q C 2.400 178.330 176.000 -0.117 0.000 0.981 452 Q CA 1.056 56.730 55.803 -0.216 0.000 0.856 452 Q CB -0.564 27.944 28.738 -0.382 0.000 0.902 452 Q HN 0.506 nan 8.270 nan 0.000 0.425 453 R N 0.879 121.313 120.500 -0.110 0.000 2.096 453 R HA -0.086 4.254 4.340 0.000 0.000 0.235 453 R C 2.139 178.412 176.300 -0.044 0.000 1.127 453 R CA 0.903 56.962 56.100 -0.068 0.000 0.968 453 R CB -0.356 29.901 30.300 -0.071 0.000 0.861 453 R HN 0.291 nan 8.270 nan 0.000 0.440 454 I N 0.879 121.419 120.570 -0.049 0.000 2.202 454 I HA -0.292 3.878 4.170 0.000 0.000 0.242 454 I C 2.312 178.424 176.117 -0.008 0.000 1.091 454 I CA 1.029 62.312 61.300 -0.029 0.000 1.368 454 I CB -0.222 37.735 38.000 -0.072 0.000 1.058 454 I HN 0.154 nan 8.210 nan 0.000 0.410 455 L N 0.469 121.690 121.223 -0.004 0.000 2.131 455 L HA -0.195 4.146 4.340 0.000 0.000 0.210 455 L C 1.702 178.569 176.870 -0.005 0.000 1.092 455 L CA 1.056 55.900 54.840 0.007 0.000 0.759 455 L CB -0.676 41.388 42.059 0.008 0.000 0.903 455 L HN 0.330 nan 8.230 nan 0.000 0.435 456 N N 0.157 118.848 118.700 -0.015 0.000 2.461 456 N HA 0.084 4.824 4.740 0.000 0.000 0.188 456 N C 0.897 176.403 175.510 -0.007 0.000 1.134 456 N CA 0.859 53.903 53.050 -0.011 0.000 0.878 456 N CB 0.313 38.791 38.487 -0.016 0.000 0.972 456 N HN 0.387 nan 8.380 nan 0.000 0.456 457 G N 0.000 108.796 108.800 -0.006 0.000 5.446 457 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 457 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 457 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925