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 1yoj_1_A DATA FIRST_RESID 263 DATA SEQUENCE EIPRESLRLE VKLGQGXXGE VWMGTWNGTT RVAIKTLXXX XXXXXXXXXX DATA SEQUENCE XXXMKKLRHE KLVQLYAVVS EEPIYIVTEY MNKGSLLDFL KGETGKYLRL DATA SEQUENCE PQLVDMSAQI ASGMAYVERM NYVHRDLRAA NILVGENLVC KVAXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXPIKWTA PEAALYGRFT IKSDVWSFGI LLTELTTKGR DATA SEQUENCE VPYPGMVNRE VLDQVERGYR MPCPPECPES LHDLMCQCWR KEPEERPTFE DATA SEQUENCE YLQAFLEDYF TSTEPQYQPG ENL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 263 E HA 0.000 nan 4.350 nan 0.000 0.291 263 E C 0.000 176.633 176.600 0.055 0.000 1.382 263 E CA 0.000 56.415 56.400 0.026 0.000 0.976 263 E CB 0.000 29.716 29.700 0.027 0.000 0.812 264 I N 0.172 120.767 120.570 0.043 0.000 2.969 264 I HA 0.814 4.931 4.170 -0.088 0.000 0.307 264 I C -2.322 173.826 176.117 0.052 0.000 1.149 264 I CA -2.728 58.629 61.300 0.096 0.000 1.008 264 I CB 2.046 40.147 38.000 0.167 0.000 1.232 264 I HN 0.232 nan 8.210 nan 0.000 0.435 265 P HA 0.247 nan 4.420 nan 0.000 0.265 265 P C 0.021 177.312 177.300 -0.015 0.000 1.193 265 P CA -0.237 62.876 63.100 0.023 0.000 0.765 265 P CB 0.632 32.352 31.700 0.033 0.000 0.823 266 R N 2.344 122.801 120.500 -0.072 0.000 2.092 266 R HA -0.128 4.159 4.340 -0.088 0.000 0.231 266 R C 1.810 178.020 176.300 -0.149 0.000 1.119 266 R CA 1.205 57.205 56.100 -0.165 0.000 0.970 266 R CB -0.199 29.990 30.300 -0.185 0.000 0.864 266 R HN 0.629 nan 8.270 nan 0.000 0.440 267 E N 0.984 121.134 120.200 -0.083 0.000 2.418 267 E HA -0.097 4.200 4.350 -0.088 0.000 0.197 267 E C 1.278 177.860 176.600 -0.030 0.000 1.026 267 E CA 1.321 57.682 56.400 -0.064 0.000 0.862 267 E CB -0.023 29.650 29.700 -0.046 0.000 0.799 267 E HN 0.270 nan 8.360 nan 0.000 0.518 268 S N 0.403 116.111 115.700 0.013 0.000 2.561 268 S HA 0.087 4.504 4.470 -0.088 0.000 0.225 268 S C 0.997 175.689 174.600 0.153 0.000 0.977 268 S CA -0.223 58.030 58.200 0.087 0.000 0.926 268 S CB -0.359 62.940 63.200 0.165 0.000 0.769 268 S HN 0.174 nan 8.310 nan 0.000 0.533 269 L N 2.244 123.498 121.223 0.052 0.000 2.277 269 L HA 0.577 4.864 4.340 -0.088 0.000 0.284 269 L C 0.564 177.407 176.870 -0.044 0.000 1.028 269 L CA -0.617 54.239 54.840 0.026 0.000 0.835 269 L CB 1.104 43.112 42.059 -0.085 0.000 1.215 269 L HN 0.239 nan 8.230 nan 0.000 0.425 270 R N 3.912 124.409 120.500 -0.005 0.000 2.216 270 R HA 0.552 4.839 4.340 -0.088 0.000 0.332 270 R C -0.867 175.407 176.300 -0.043 0.000 1.056 270 R CA -0.469 55.610 56.100 -0.035 0.000 0.901 270 R CB 0.210 30.505 30.300 -0.008 0.000 1.039 270 R HN 0.458 nan 8.270 nan 0.000 0.456 271 L N 3.364 124.514 121.223 -0.121 0.000 2.261 271 L HA 0.289 4.576 4.340 -0.088 0.000 0.289 271 L C 0.873 177.745 176.870 0.003 0.000 1.059 271 L CA 0.127 54.865 54.840 -0.170 0.000 0.816 271 L CB 1.423 43.106 42.059 -0.627 0.000 1.191 271 L HN 0.900 nan 8.230 nan 0.000 0.431 272 E N 1.755 122.078 120.200 0.206 0.000 2.068 272 E HA 0.195 4.492 4.350 -0.088 0.000 0.201 272 E C -0.393 176.458 176.600 0.418 0.000 0.947 272 E CA 0.143 56.687 56.400 0.240 0.000 0.909 272 E CB 0.331 30.101 29.700 0.117 0.000 1.015 272 E HN 0.267 nan 8.360 nan 0.000 0.484 273 V N 2.084 122.183 119.914 0.308 0.000 2.427 273 V HA 0.196 4.263 4.120 -0.088 0.000 0.286 273 V C -0.204 175.839 176.094 -0.086 0.000 1.034 273 V CA -0.642 61.732 62.300 0.123 0.000 0.893 273 V CB 1.345 33.200 31.823 0.054 0.000 0.982 273 V HN 0.140 nan 8.190 nan 0.000 0.452 274 K N 3.613 123.659 120.400 -0.590 0.000 2.312 274 K HA 0.403 4.670 4.320 -0.088 0.000 0.287 274 K C 0.443 176.751 176.600 -0.487 0.000 1.062 274 K CA -0.339 55.291 56.287 -1.095 0.000 0.934 274 K CB 0.689 32.319 32.500 -1.449 0.000 1.027 274 K HN 0.652 nan 8.250 nan 0.000 0.478 275 L N 2.579 123.585 121.223 -0.361 0.000 2.354 275 L HA 0.285 4.572 4.340 -0.088 0.000 0.212 275 L C 1.039 177.821 176.870 -0.148 0.000 1.091 275 L CA 0.123 54.868 54.840 -0.159 0.000 0.828 275 L CB 0.421 42.455 42.059 -0.043 0.000 0.973 275 L HN 0.847 nan 8.230 nan 0.000 0.461 276 G N -0.980 107.705 108.800 -0.192 0.000 2.368 276 G HA2 0.410 4.317 3.960 -0.088 0.000 0.293 276 G HA3 0.410 4.317 3.960 -0.088 0.000 0.293 276 G C -1.937 172.890 174.900 -0.121 0.000 1.467 276 G CA -0.560 44.462 45.100 -0.130 0.000 0.804 276 G HN -0.137 nan 8.290 nan 0.000 0.535 277 Q N -1.158 118.594 119.800 -0.080 0.000 2.484 277 Q HA 0.780 5.067 4.340 -0.088 0.000 0.285 277 Q C -0.284 175.694 176.000 -0.038 0.000 1.097 277 Q CA -0.733 55.037 55.803 -0.055 0.000 0.802 277 Q CB 2.900 31.608 28.738 -0.049 0.000 1.444 277 Q HN 1.420 nan 8.270 nan 0.000 0.429 282 E N -1.291 118.925 120.200 0.027 0.000 2.320 282 E HA 0.695 4.992 4.350 -0.088 0.000 0.264 282 E C -1.273 175.378 176.600 0.084 0.000 0.923 282 E CA -0.831 55.598 56.400 0.049 0.000 0.796 282 E CB 3.148 32.941 29.700 0.155 0.000 1.262 282 E HN 0.301 nan 8.360 nan 0.000 0.428 283 V N 1.439 121.358 119.914 0.009 0.000 2.531 283 V HA 0.423 4.490 4.120 -0.088 0.000 0.301 283 V C -1.433 174.663 176.094 0.004 0.000 1.034 283 V CA -0.780 61.559 62.300 0.065 0.000 0.865 283 V CB 0.848 32.680 31.823 0.014 0.000 0.995 283 V HN 0.595 nan 8.190 nan 0.000 0.424 284 W N 3.980 125.298 121.300 0.031 0.000 2.761 284 W HA 0.670 5.276 4.660 -0.090 0.000 0.340 284 W C 0.040 176.590 176.519 0.052 0.000 1.072 284 W CA -0.741 56.630 57.345 0.042 0.000 1.215 284 W CB 1.768 31.255 29.460 0.044 0.000 1.420 284 W HN 0.307 nan 8.180 nan 0.000 0.519 285 M N 2.756 122.507 119.600 0.251 0.000 2.249 285 M HA 0.646 5.073 4.480 -0.088 0.000 0.351 285 M C 0.036 176.384 176.300 0.080 0.000 1.180 285 M CA 0.600 55.935 55.300 0.057 0.000 1.127 285 M CB 0.500 33.065 32.600 -0.058 0.000 1.546 285 M HN 0.701 nan 8.290 nan 0.000 0.461 286 G N 2.751 111.524 108.800 -0.045 0.000 2.561 286 G HA2 0.574 4.481 3.960 -0.088 0.000 0.310 286 G HA3 0.574 4.481 3.960 -0.088 0.000 0.310 286 G C -1.800 173.094 174.900 -0.010 0.000 1.292 286 G CA -0.468 44.638 45.100 0.010 0.000 0.811 286 G HN 0.614 nan 8.290 nan 0.000 0.482 287 T N -0.353 114.229 114.554 0.046 0.000 2.876 287 T HA 0.514 4.811 4.350 -0.088 0.000 0.289 287 T C -1.841 172.974 174.700 0.192 0.000 1.014 287 T CA -0.218 61.937 62.100 0.091 0.000 0.986 287 T CB 2.327 71.223 68.868 0.046 0.000 1.021 287 T HN 0.601 nan 8.240 nan 0.000 0.458 288 W N 3.128 124.434 121.300 0.011 0.000 2.471 288 W HA 0.457 5.066 4.660 -0.085 0.000 0.318 288 W C -0.036 176.482 176.519 -0.001 0.000 1.034 288 W CA -1.404 55.949 57.345 0.014 0.000 1.224 288 W CB -0.346 29.151 29.460 0.062 0.000 1.335 288 W HN 0.954 nan 8.180 nan 0.000 0.452 289 N N 4.031 122.656 118.700 -0.125 0.000 2.740 289 N HA -0.210 4.477 4.740 -0.088 0.000 0.248 289 N C 1.060 176.492 175.510 -0.131 0.000 1.062 289 N CA 0.842 53.751 53.050 -0.236 0.000 0.704 289 N CB -1.031 37.156 38.487 -0.500 0.000 0.968 289 N HN 1.103 nan 8.380 nan 0.000 0.547 290 G N -1.171 107.601 108.800 -0.046 0.000 2.256 290 G HA2 -0.425 3.482 3.960 -0.088 0.000 0.279 290 G HA3 -0.425 3.482 3.960 -0.088 0.000 0.279 290 G C 0.893 175.772 174.900 -0.035 0.000 0.998 290 G CA 2.085 47.166 45.100 -0.030 0.000 0.720 290 G HN 0.797 nan 8.290 nan 0.000 0.521 291 T N -5.021 109.505 114.554 -0.047 0.000 3.177 291 T HA 0.283 4.580 4.350 -0.088 0.000 0.262 291 T C 0.853 175.551 174.700 -0.003 0.000 0.959 291 T CA 1.061 63.136 62.100 -0.042 0.000 0.996 291 T CB 0.489 69.307 68.868 -0.084 0.000 1.185 291 T HN 0.419 nan 8.240 nan 0.000 0.486 292 T N 3.142 117.708 114.554 0.020 0.000 2.727 292 T HA 0.530 4.827 4.350 -0.088 0.000 0.298 292 T C -0.185 174.625 174.700 0.183 0.000 0.942 292 T CA -0.545 61.627 62.100 0.120 0.000 0.997 292 T CB 1.528 70.507 68.868 0.186 0.000 0.917 292 T HN 0.296 nan 8.240 nan 0.000 0.487 293 R N 2.797 123.377 120.500 0.134 0.000 2.489 293 R HA 0.396 4.683 4.340 -0.088 0.000 0.287 293 R C -0.269 176.119 176.300 0.148 0.000 1.053 293 R CA -0.101 56.033 56.100 0.057 0.000 1.036 293 R CB 0.068 30.358 30.300 -0.017 0.000 0.966 293 R HN 0.603 nan 8.270 nan 0.000 0.432 294 V N 0.572 120.517 119.914 0.052 0.000 3.147 294 V HA 0.845 4.912 4.120 -0.088 0.000 0.306 294 V C -0.843 175.301 176.094 0.083 0.000 1.209 294 V CA -1.097 61.277 62.300 0.123 0.000 1.023 294 V CB 1.848 33.776 31.823 0.174 0.000 1.059 294 V HN 0.874 nan 8.190 nan 0.000 0.435 295 A N 3.045 125.955 122.820 0.150 0.000 2.306 295 A HA 0.924 5.191 4.320 -0.088 0.000 0.314 295 A C -0.514 177.123 177.584 0.088 0.000 1.164 295 A CA -0.605 51.540 52.037 0.181 0.000 0.822 295 A CB 0.395 19.501 19.000 0.176 0.000 1.130 295 A HN 0.983 nan 8.150 nan 0.000 0.496 296 I N 1.731 122.387 120.570 0.144 0.000 2.439 296 I HA 0.479 4.596 4.170 -0.088 0.000 0.285 296 I C 0.442 176.648 176.117 0.148 0.000 1.021 296 I CA -0.394 60.987 61.300 0.136 0.000 1.091 296 I CB 1.752 39.854 38.000 0.170 0.000 1.242 296 I HN 0.689 nan 8.210 nan 0.000 0.439 297 K N 3.270 123.704 120.400 0.056 0.000 2.159 297 K HA 0.805 5.072 4.320 -0.088 0.000 0.266 297 K C -0.075 176.460 176.600 -0.108 0.000 0.975 297 K CA -0.601 55.691 56.287 0.009 0.000 0.865 297 K CB 1.323 33.814 32.500 -0.016 0.000 1.087 297 K HN 0.710 nan 8.250 nan 0.000 0.446 298 T N -1.201 113.271 114.554 -0.138 0.000 2.940 298 T HA 0.655 4.952 4.350 -0.088 0.000 0.288 298 T C 0.451 175.048 174.700 -0.173 0.000 1.045 298 T CA -0.384 61.528 62.100 -0.314 0.000 1.018 298 T CB 0.854 69.525 68.868 -0.329 0.000 1.151 298 T HN 1.120 nan 8.240 nan 0.000 0.529 317 K N 0.648 121.046 120.400 -0.003 0.000 2.296 317 K HA 0.065 4.332 4.320 -0.088 0.000 0.200 317 K C 1.449 178.067 176.600 0.030 0.000 1.048 317 K CA 0.836 57.134 56.287 0.018 0.000 0.966 317 K CB 0.360 32.873 32.500 0.020 0.000 0.754 317 K HN 0.283 nan 8.250 nan 0.000 0.466 318 K N 0.176 120.589 120.400 0.021 0.000 2.186 318 K HA 0.078 4.345 4.320 -0.088 0.000 0.202 318 K C 0.320 176.957 176.600 0.062 0.000 1.052 318 K CA 0.401 56.714 56.287 0.044 0.000 0.965 318 K CB 0.245 32.780 32.500 0.058 0.000 0.746 318 K HN 0.039 nan 8.250 nan 0.000 0.457 319 L N 1.838 123.076 121.223 0.024 0.000 2.265 319 L HA 0.291 4.578 4.340 -0.088 0.000 0.288 319 L C -0.146 176.807 176.870 0.137 0.000 1.058 319 L CA -0.390 54.531 54.840 0.135 0.000 0.809 319 L CB 0.937 43.014 42.059 0.030 0.000 1.179 319 L HN -0.001 nan 8.230 nan 0.000 0.429 320 R N 3.303 123.897 120.500 0.156 0.000 2.507 320 R HA 0.401 4.688 4.340 -0.088 0.000 0.298 320 R C -1.394 174.729 176.300 -0.295 0.000 1.087 320 R CA -0.493 55.591 56.100 -0.028 0.000 0.917 320 R CB 0.750 31.063 30.300 0.023 0.000 1.173 320 R HN 0.606 nan 8.270 nan 0.000 0.472 321 H N 2.119 120.928 119.070 -0.436 0.000 3.038 321 H HA 0.040 4.544 4.556 -0.087 0.000 0.362 321 H C -0.172 175.001 175.328 -0.258 0.000 1.167 321 H CA -0.344 55.376 56.048 -0.547 0.000 1.197 321 H CB 2.232 31.376 29.762 -1.030 0.000 1.840 321 H HN 0.764 nan 8.280 nan 0.000 0.540 322 E N 2.196 122.053 120.200 -0.572 0.000 2.187 322 E HA -0.172 4.125 4.350 -0.088 0.000 0.199 322 E C 0.295 176.858 176.600 -0.062 0.000 1.004 322 E CA 1.256 57.475 56.400 -0.302 0.000 0.813 322 E CB 0.318 29.786 29.700 -0.387 0.000 0.736 322 E HN 0.290 nan 8.360 nan 0.000 0.468 323 K N 0.039 120.567 120.400 0.213 0.000 2.498 323 K HA 0.186 4.453 4.320 -0.088 0.000 0.207 323 K C -0.715 175.954 176.600 0.116 0.000 1.033 323 K CA -0.126 56.275 56.287 0.189 0.000 1.138 323 K CB 0.552 33.180 32.500 0.214 0.000 0.860 323 K HN 0.037 nan 8.250 nan 0.000 0.490 324 L N 0.564 121.841 121.223 0.091 0.000 2.362 324 L HA 0.288 4.575 4.340 -0.088 0.000 0.275 324 L C -0.194 176.676 176.870 0.002 0.000 0.998 324 L CA -0.877 53.982 54.840 0.031 0.000 0.820 324 L CB 1.951 44.027 42.059 0.029 0.000 1.270 324 L HN -0.229 nan 8.230 nan 0.000 0.415 325 V N 2.827 122.732 119.914 -0.016 0.000 2.557 325 V HA -0.011 4.056 4.120 -0.088 0.000 0.301 325 V C 0.354 176.418 176.094 -0.050 0.000 1.026 325 V CA -0.026 62.246 62.300 -0.046 0.000 1.137 325 V CB 0.638 32.424 31.823 -0.062 0.000 0.917 325 V HN 0.793 nan 8.190 nan 0.000 0.484 326 Q N 4.303 124.067 119.800 -0.061 0.000 2.274 326 Q HA 0.414 4.701 4.340 -0.088 0.000 0.256 326 Q C -0.783 175.166 176.000 -0.086 0.000 0.927 326 Q CA -0.467 55.327 55.803 -0.016 0.000 0.939 326 Q CB 1.396 30.195 28.738 0.101 0.000 1.201 326 Q HN 0.664 nan 8.270 nan 0.000 0.426 327 L N 5.524 126.739 121.223 -0.015 0.000 2.462 327 L HA 0.077 4.364 4.340 -0.088 0.000 0.272 327 L C -0.457 176.514 176.870 0.168 0.000 1.166 327 L CA 0.734 55.568 54.840 -0.010 0.000 0.880 327 L CB 0.161 42.219 42.059 -0.002 0.000 1.142 327 L HN 0.766 nan 8.230 nan 0.000 0.473 328 Y N 4.320 124.558 120.300 -0.104 0.000 2.353 328 Y HA 0.586 5.088 4.550 -0.080 0.000 0.294 328 Y C 0.985 176.726 175.900 -0.266 0.000 1.135 328 Y CA 0.014 58.016 58.100 -0.163 0.000 1.176 328 Y CB -0.385 37.910 38.460 -0.275 0.000 1.124 328 Y HN 0.681 nan 8.280 nan 0.000 0.537 329 A N -0.575 122.146 122.820 -0.165 0.000 2.601 329 A HA 0.649 4.916 4.320 -0.088 0.000 0.291 329 A C -1.441 176.051 177.584 -0.153 0.000 1.075 329 A CA -0.146 51.757 52.037 -0.223 0.000 0.671 329 A CB 0.898 19.593 19.000 -0.508 0.000 1.277 329 A HN 0.103 nan 8.150 nan 0.000 0.417 330 V N -1.968 117.892 119.914 -0.091 0.000 3.102 330 V HA 0.937 5.005 4.120 -0.088 0.000 0.312 330 V C -0.974 175.108 176.094 -0.019 0.000 1.135 330 V CA -0.852 61.422 62.300 -0.043 0.000 1.022 330 V CB 1.723 33.536 31.823 -0.017 0.000 1.056 330 V HN 1.093 nan 8.190 nan 0.000 0.436 331 V N 2.406 122.335 119.914 0.024 0.000 2.349 331 V HA 0.367 4.434 4.120 -0.088 0.000 0.284 331 V C 0.890 177.015 176.094 0.051 0.000 1.014 331 V CA 0.297 62.620 62.300 0.037 0.000 0.826 331 V CB 0.696 32.547 31.823 0.047 0.000 1.009 331 V HN 1.042 nan 8.190 nan 0.000 0.431 332 S N 2.415 118.132 115.700 0.029 0.000 2.395 332 S HA 0.036 4.453 4.470 -0.088 0.000 0.225 332 S C 0.796 175.411 174.600 0.025 0.000 1.027 332 S CA 0.619 58.832 58.200 0.022 0.000 0.965 332 S CB 0.144 63.353 63.200 0.014 0.000 0.812 332 S HN 0.790 nan 8.310 nan 0.000 0.482 333 E N 1.615 121.832 120.200 0.028 0.000 2.349 333 E HA 0.117 4.414 4.350 -0.088 0.000 0.262 333 E C -0.300 176.325 176.600 0.043 0.000 1.088 333 E CA -0.289 56.127 56.400 0.027 0.000 0.899 333 E CB 0.488 30.201 29.700 0.020 0.000 1.044 333 E HN 0.268 nan 8.360 nan 0.000 0.420 334 E N 2.737 122.958 120.200 0.036 0.000 2.392 334 E HA 0.109 4.406 4.350 -0.088 0.000 0.264 334 E C -1.954 174.684 176.600 0.064 0.000 1.024 334 E CA -1.462 54.964 56.400 0.044 0.000 0.903 334 E CB -0.172 29.543 29.700 0.026 0.000 0.963 334 E HN 0.283 nan 8.360 nan 0.000 0.432 335 P HA 0.203 nan 4.420 nan 0.000 0.276 335 P C -0.053 177.353 177.300 0.176 0.000 1.230 335 P CA -0.056 63.114 63.100 0.117 0.000 0.776 335 P CB 0.574 32.379 31.700 0.175 0.000 0.888 336 I N 3.417 124.011 120.570 0.040 0.000 2.496 336 I HA 0.124 4.241 4.170 -0.088 0.000 0.285 336 I C -0.010 176.072 176.117 -0.058 0.000 1.080 336 I CA -0.143 61.182 61.300 0.042 0.000 1.404 336 I CB -0.040 37.953 38.000 -0.010 0.000 1.403 336 I HN 0.297 nan 8.210 nan 0.000 0.539 337 Y N 6.171 126.444 120.300 -0.044 0.000 2.425 337 Y HA 0.599 5.097 4.550 -0.088 0.000 0.344 337 Y C -0.191 175.668 175.900 -0.068 0.000 0.969 337 Y CA -0.657 57.410 58.100 -0.056 0.000 1.052 337 Y CB 1.801 40.215 38.460 -0.077 0.000 1.215 337 Y HN 0.322 nan 8.280 nan 0.000 0.451 338 I N 3.768 124.361 120.570 0.037 0.000 2.465 338 I HA 0.525 4.642 4.170 -0.088 0.000 0.291 338 I C -1.122 174.974 176.117 -0.036 0.000 1.014 338 I CA -0.975 60.315 61.300 -0.016 0.000 1.093 338 I CB 1.735 39.714 38.000 -0.035 0.000 1.267 338 I HN 0.200 nan 8.210 nan 0.000 0.431 339 V N 4.568 124.422 119.914 -0.100 0.000 2.409 339 V HA 0.615 4.682 4.120 -0.088 0.000 0.291 339 V C 0.079 176.050 176.094 -0.205 0.000 1.020 339 V CA -0.417 61.786 62.300 -0.160 0.000 0.848 339 V CB 1.664 33.296 31.823 -0.318 0.000 0.990 339 V HN 0.889 nan 8.190 nan 0.000 0.430 340 T N 0.388 114.789 114.554 -0.255 0.000 2.916 340 T HA 0.628 4.925 4.350 -0.088 0.000 0.292 340 T C -0.306 173.968 174.700 -0.710 0.000 1.064 340 T CA -0.872 60.965 62.100 -0.438 0.000 1.011 340 T CB 1.856 70.583 68.868 -0.235 0.000 1.152 340 T HN 0.861 nan 8.240 nan 0.000 0.510 341 E N 0.626 120.204 120.200 -1.037 0.000 2.467 341 E HA -0.015 4.282 4.350 -0.088 0.000 0.264 341 E C -1.210 175.292 176.600 -0.163 0.000 1.020 341 E CA -0.587 55.408 56.400 -0.676 0.000 0.945 341 E CB 0.190 29.706 29.700 -0.306 0.000 0.942 341 E HN 0.629 nan 8.360 nan 0.000 0.449 342 Y N 3.534 123.766 120.300 -0.114 0.000 2.327 342 Y HA 0.223 4.726 4.550 -0.078 0.000 0.336 342 Y C -0.553 175.326 175.900 -0.034 0.000 1.035 342 Y CA -1.088 56.984 58.100 -0.046 0.000 1.165 342 Y CB 1.036 39.508 38.460 0.019 0.000 1.181 342 Y HN 0.485 nan 8.280 nan 0.000 0.494 343 M N 7.151 126.408 119.600 -0.572 0.000 2.055 343 M HA 0.139 4.566 4.480 -0.088 0.000 0.346 343 M C 0.741 176.589 176.300 -0.754 0.000 1.074 343 M CA -0.364 54.641 55.300 -0.492 0.000 1.009 343 M CB 0.783 33.208 32.600 -0.292 0.000 1.423 343 M HN 0.806 nan 8.290 nan 0.000 0.410 344 N N 1.807 120.152 118.700 -0.592 0.000 2.494 344 N HA -0.106 4.581 4.740 -0.088 0.000 0.182 344 N C 0.484 175.869 175.510 -0.207 0.000 1.076 344 N CA 0.745 53.526 53.050 -0.450 0.000 0.908 344 N CB 0.294 38.747 38.487 -0.056 0.000 0.967 344 N HN 0.279 nan 8.380 nan 0.000 0.449 345 K N 0.523 120.794 120.400 -0.215 0.000 2.387 345 K HA 0.219 4.486 4.320 -0.088 0.000 0.198 345 K C 0.951 177.510 176.600 -0.068 0.000 1.022 345 K CA 0.380 56.596 56.287 -0.118 0.000 1.128 345 K CB 0.092 32.429 32.500 -0.272 0.000 0.853 345 K HN 0.403 nan 8.250 nan 0.000 0.523 346 G N 1.405 110.126 108.800 -0.131 0.000 2.562 346 G HA2 -0.313 3.594 3.960 -0.088 0.000 0.250 346 G HA3 -0.313 3.594 3.960 -0.088 0.000 0.250 346 G C -0.153 174.707 174.900 -0.066 0.000 1.269 346 G CA 0.013 45.065 45.100 -0.081 0.000 0.919 346 G HN 0.363 nan 8.290 nan 0.000 0.574 347 S N -0.387 115.300 115.700 -0.022 0.000 2.585 347 S HA 0.472 4.889 4.470 -0.088 0.000 0.273 347 S C 1.742 176.368 174.600 0.044 0.000 1.339 347 S CA 0.225 58.420 58.200 -0.009 0.000 1.028 347 S CB 1.453 64.647 63.200 -0.009 0.000 0.906 347 S HN 1.261 nan 8.310 nan 0.000 0.528 348 L N 1.192 122.438 121.223 0.039 0.000 2.043 348 L HA -0.142 4.145 4.340 -0.088 0.000 0.212 348 L C 2.430 179.386 176.870 0.143 0.000 1.075 348 L CA 1.569 56.475 54.840 0.110 0.000 0.752 348 L CB -0.502 41.600 42.059 0.071 0.000 0.891 348 L HN 0.838 nan 8.230 nan 0.000 0.432 349 L N -0.009 121.263 121.223 0.082 0.000 1.989 349 L HA -0.283 4.004 4.340 -0.088 0.000 0.211 349 L C 2.057 178.975 176.870 0.081 0.000 1.071 349 L CA 2.084 56.969 54.840 0.076 0.000 0.749 349 L CB -0.814 41.270 42.059 0.041 0.000 0.890 349 L HN 0.261 nan 8.230 nan 0.000 0.431 350 D N -1.160 119.288 120.400 0.080 0.000 2.144 350 D HA -0.211 4.376 4.640 -0.088 0.000 0.200 350 D C 2.017 178.392 176.300 0.124 0.000 0.978 350 D CA 1.264 55.311 54.000 0.078 0.000 0.833 350 D CB -0.290 40.546 40.800 0.061 0.000 0.961 350 D HN 0.394 nan 8.370 nan 0.000 0.470 351 F N 1.386 121.337 119.950 0.001 0.000 2.102 351 F HA -0.108 4.366 4.527 -0.089 0.000 0.298 351 F C 2.113 177.925 175.800 0.019 0.000 1.105 351 F CA 1.107 59.113 58.000 0.009 0.000 1.239 351 F CB -0.357 38.644 39.000 0.003 0.000 0.991 351 F HN -0.128 nan 8.300 nan 0.000 0.474 352 L N -0.078 121.149 121.223 0.007 0.000 2.083 352 L HA -0.205 4.082 4.340 -0.088 0.000 0.209 352 L C 2.131 178.937 176.870 -0.106 0.000 1.083 352 L CA 1.505 56.288 54.840 -0.096 0.000 0.752 352 L CB -0.635 41.437 42.059 0.021 0.000 0.899 352 L HN 0.043 nan 8.230 nan 0.000 0.433 353 K N 0.024 120.397 120.400 -0.045 0.000 2.459 353 K HA 0.083 4.350 4.320 -0.088 0.000 0.193 353 K C 1.131 177.699 176.600 -0.052 0.000 1.030 353 K CA 0.159 56.425 56.287 -0.035 0.000 1.026 353 K CB 0.089 32.590 32.500 0.002 0.000 0.809 353 K HN 0.306 nan 8.250 nan 0.000 0.504 354 G N 0.536 109.288 108.800 -0.080 0.000 2.510 354 G HA2 -0.038 3.869 3.960 -0.088 0.000 0.280 354 G HA3 -0.038 3.869 3.960 -0.088 0.000 0.280 354 G C 0.304 175.152 174.900 -0.087 0.000 1.386 354 G CA -0.406 44.656 45.100 -0.063 0.000 1.047 354 G HN 0.105 nan 8.290 nan 0.000 0.527 355 E N -1.418 118.760 120.200 -0.037 0.000 2.171 355 E HA -0.152 4.145 4.350 -0.088 0.000 0.197 355 E C 2.250 178.867 176.600 0.027 0.000 0.997 355 E CA 1.694 58.096 56.400 0.004 0.000 0.810 355 E CB 0.025 29.755 29.700 0.048 0.000 0.738 355 E HN 0.451 nan 8.360 nan 0.000 0.467 356 T N -1.044 113.466 114.554 -0.074 0.000 3.035 356 T HA 0.033 4.330 4.350 -0.088 0.000 0.259 356 T C 1.652 176.263 174.700 -0.148 0.000 1.078 356 T CA 0.542 62.610 62.100 -0.054 0.000 1.132 356 T CB -0.014 68.709 68.868 -0.242 0.000 0.900 356 T HN 0.322 nan 8.240 nan 0.000 0.480 357 G N 3.071 111.685 108.800 -0.310 0.000 2.469 357 G HA2 -0.313 3.594 3.960 -0.088 0.000 0.219 357 G HA3 -0.313 3.594 3.960 -0.088 0.000 0.219 357 G C 1.477 176.275 174.900 -0.169 0.000 1.150 357 G CA 1.295 46.233 45.100 -0.270 0.000 0.763 357 G HN 0.659 nan 8.290 nan 0.000 0.561 358 K N -0.721 119.545 120.400 -0.223 0.000 2.360 358 K HA -0.087 4.180 4.320 -0.088 0.000 0.201 358 K C 1.795 178.198 176.600 -0.329 0.000 1.046 358 K CA 1.319 57.422 56.287 -0.307 0.000 0.940 358 K CB -0.381 31.852 32.500 -0.445 0.000 0.748 358 K HN 0.436 nan 8.250 nan 0.000 0.465 359 Y N 1.381 121.643 120.300 -0.063 0.000 2.503 359 Y HA 0.249 4.745 4.550 -0.091 0.000 0.278 359 Y C 0.712 176.601 175.900 -0.018 0.000 1.111 359 Y CA -0.534 57.546 58.100 -0.033 0.000 1.270 359 Y CB 0.141 38.584 38.460 -0.029 0.000 1.063 359 Y HN -0.133 nan 8.280 nan 0.000 0.548 360 L N 1.751 123.031 121.223 0.094 0.000 2.525 360 L HA 0.044 4.331 4.340 -0.088 0.000 0.278 360 L C 0.168 177.077 176.870 0.066 0.000 1.218 360 L CA 0.637 55.519 54.840 0.070 0.000 0.878 360 L CB 0.310 42.391 42.059 0.036 0.000 1.127 360 L HN 0.151 nan 8.230 nan 0.000 0.492 361 R N 1.287 121.833 120.500 0.075 0.000 2.930 361 R HA 0.309 4.596 4.340 -0.088 0.000 0.257 361 R C 0.595 176.934 176.300 0.066 0.000 1.107 361 R CA -0.993 55.163 56.100 0.093 0.000 0.999 361 R CB 0.725 31.103 30.300 0.129 0.000 1.209 361 R HN 0.343 nan 8.270 nan 0.000 0.486 362 L N 2.008 123.281 121.223 0.082 0.000 2.043 362 L HA -0.096 4.191 4.340 -0.088 0.000 0.212 362 L C -1.092 175.807 176.870 0.048 0.000 1.075 362 L CA 2.138 57.009 54.840 0.052 0.000 0.752 362 L CB -0.783 41.309 42.059 0.055 0.000 0.891 362 L HN 0.552 nan 8.230 nan 0.000 0.432 363 P HA -0.195 nan 4.420 nan 0.000 0.216 363 P C 1.392 178.653 177.300 -0.065 0.000 1.153 363 P CA 1.412 64.287 63.100 -0.374 0.000 0.858 363 P CB 0.037 31.359 31.700 -0.631 0.000 0.789 364 Q N -1.085 118.702 119.800 -0.022 0.000 2.123 364 Q HA -0.019 4.268 4.340 -0.088 0.000 0.199 364 Q C 2.150 178.190 176.000 0.067 0.000 0.966 364 Q CA 1.096 56.921 55.803 0.036 0.000 0.845 364 Q CB -1.002 27.775 28.738 0.065 0.000 0.907 364 Q HN 0.237 nan 8.270 nan 0.000 0.439 365 L N -0.810 120.451 121.223 0.063 0.000 2.056 365 L HA -0.140 4.147 4.340 -0.088 0.000 0.207 365 L C 2.065 178.958 176.870 0.038 0.000 1.078 365 L CA 0.682 55.555 54.840 0.055 0.000 0.749 365 L CB -0.424 41.656 42.059 0.036 0.000 0.901 365 L HN 0.091 nan 8.230 nan 0.000 0.433 366 V N -0.104 119.839 119.914 0.048 0.000 2.358 366 V HA -0.297 3.770 4.120 -0.088 0.000 0.246 366 V C 2.120 178.263 176.094 0.081 0.000 1.047 366 V CA 2.064 64.375 62.300 0.020 0.000 1.035 366 V CB -0.386 31.429 31.823 -0.012 0.000 0.658 366 V HN 0.477 nan 8.190 nan 0.000 0.452 367 D N -0.282 120.184 120.400 0.109 0.000 2.092 367 D HA -0.237 4.350 4.640 -0.088 0.000 0.193 367 D C 2.235 178.584 176.300 0.082 0.000 0.994 367 D CA 1.837 55.893 54.000 0.093 0.000 0.828 367 D CB -0.138 40.705 40.800 0.070 0.000 0.963 367 D HN 0.327 nan 8.370 nan 0.000 0.450 368 M N 0.171 119.816 119.600 0.075 0.000 2.089 368 M HA -0.228 4.199 4.480 -0.088 0.000 0.257 368 M C 2.458 178.817 176.300 0.098 0.000 1.071 368 M CA 2.046 57.390 55.300 0.073 0.000 1.096 368 M CB -0.553 32.092 32.600 0.075 0.000 1.330 368 M HN 0.177 nan 8.290 nan 0.000 0.403 369 S N 0.277 116.039 115.700 0.102 0.000 2.402 369 S HA -0.032 4.385 4.470 -0.088 0.000 0.229 369 S C 2.065 176.849 174.600 0.307 0.000 1.021 369 S CA 0.901 59.206 58.200 0.174 0.000 0.974 369 S CB -0.555 62.688 63.200 0.071 0.000 0.800 369 S HN 0.457 nan 8.310 nan 0.000 0.484 370 A N 1.732 124.670 122.820 0.196 0.000 1.902 370 A HA -0.118 4.149 4.320 -0.088 0.000 0.217 370 A C 2.350 180.019 177.584 0.141 0.000 1.181 370 A CA 1.568 53.705 52.037 0.166 0.000 0.623 370 A CB -0.848 18.222 19.000 0.117 0.000 0.818 370 A HN 0.683 nan 8.150 nan 0.000 0.443 371 Q N -0.580 119.292 119.800 0.120 0.000 2.119 371 Q HA -0.088 4.199 4.340 -0.088 0.000 0.201 371 Q C 2.019 178.080 176.000 0.102 0.000 0.972 371 Q CA 1.448 57.309 55.803 0.097 0.000 0.847 371 Q CB -0.326 28.453 28.738 0.069 0.000 0.903 371 Q HN 0.747 nan 8.270 nan 0.000 0.433 372 I N 0.745 121.403 120.570 0.146 0.000 2.179 372 I HA -0.285 3.832 4.170 -0.088 0.000 0.242 372 I C 2.468 178.646 176.117 0.100 0.000 1.088 372 I CA 1.001 62.397 61.300 0.160 0.000 1.357 372 I CB -0.466 37.707 38.000 0.287 0.000 1.051 372 I HN 0.159 nan 8.210 nan 0.000 0.409 373 A N -0.151 122.763 122.820 0.156 0.000 1.948 373 A HA -0.286 3.981 4.320 -0.088 0.000 0.220 373 A C 2.492 180.043 177.584 -0.054 0.000 1.177 373 A CA 2.423 54.421 52.037 -0.065 0.000 0.636 373 A CB -0.875 18.085 19.000 -0.066 0.000 0.815 373 A HN 0.441 nan 8.150 nan 0.000 0.449 374 S N -0.716 114.991 115.700 0.012 0.000 2.355 374 S HA -0.017 4.400 4.470 -0.088 0.000 0.222 374 S C 2.078 176.609 174.600 -0.116 0.000 1.031 374 S CA 1.750 59.964 58.200 0.023 0.000 0.993 374 S CB -0.747 62.522 63.200 0.115 0.000 0.859 374 S HN 0.700 nan 8.310 nan 0.000 0.453 375 G N 1.335 110.057 108.800 -0.130 0.000 2.422 375 G HA2 -0.149 3.758 3.960 -0.088 0.000 0.218 375 G HA3 -0.149 3.758 3.960 -0.088 0.000 0.218 375 G C 1.446 176.183 174.900 -0.271 0.000 1.146 375 G CA 0.968 45.912 45.100 -0.260 0.000 0.769 375 G HN 0.440 nan 8.290 nan 0.000 0.547 376 M N 0.994 120.372 119.600 -0.369 0.000 2.319 376 M HA 0.201 4.628 4.480 -0.088 0.000 0.265 376 M C 2.889 178.879 176.300 -0.518 0.000 1.068 376 M CA 0.756 55.642 55.300 -0.691 0.000 1.118 376 M CB -0.893 30.763 32.600 -1.573 0.000 1.395 376 M HN 0.315 nan 8.290 nan 0.000 0.435 377 A N -0.884 121.792 122.820 -0.239 0.000 1.930 377 A HA -0.204 4.063 4.320 -0.088 0.000 0.217 377 A C 2.111 179.686 177.584 -0.015 0.000 1.175 377 A CA 1.191 53.218 52.037 -0.016 0.000 0.627 377 A CB -0.947 18.084 19.000 0.052 0.000 0.815 377 A HN 0.491 nan 8.150 nan 0.000 0.443 378 Y N 0.679 120.836 120.300 -0.237 0.000 2.133 378 Y HA -0.166 4.323 4.550 -0.101 0.000 0.287 378 Y C 2.298 178.141 175.900 -0.094 0.000 1.134 378 Y CA 1.903 59.880 58.100 -0.204 0.000 1.133 378 Y CB -0.502 37.660 38.460 -0.497 0.000 0.987 378 Y HN 0.047 nan 8.280 nan 0.000 0.502 379 V N 1.165 120.984 119.914 -0.158 0.000 2.278 379 V HA -0.390 3.677 4.120 -0.088 0.000 0.251 379 V C 2.426 178.490 176.094 -0.050 0.000 1.062 379 V CA 2.450 64.675 62.300 -0.125 0.000 1.038 379 V CB -0.875 30.916 31.823 -0.053 0.000 0.646 379 V HN 0.569 nan 8.190 nan 0.000 0.447 380 E N 0.040 120.223 120.200 -0.029 0.000 2.058 380 E HA -0.263 4.034 4.350 -0.088 0.000 0.194 380 E C 2.457 179.067 176.600 0.017 0.000 0.997 380 E CA 1.526 57.962 56.400 0.060 0.000 0.801 380 E CB -0.105 29.691 29.700 0.160 0.000 0.746 380 E HN 0.529 nan 8.360 nan 0.000 0.450 381 R N -0.584 119.898 120.500 -0.030 0.000 2.115 381 R HA -0.027 4.260 4.340 -0.088 0.000 0.230 381 R C 1.992 178.245 176.300 -0.079 0.000 1.111 381 R CA 1.077 57.153 56.100 -0.039 0.000 0.976 381 R CB -0.037 30.249 30.300 -0.023 0.000 0.870 381 R HN 0.304 nan 8.270 nan 0.000 0.445 382 M N 0.849 120.360 119.600 -0.147 0.000 2.618 382 M HA 0.034 4.461 4.480 -0.088 0.000 0.240 382 M C -0.177 176.125 176.300 0.003 0.000 1.123 382 M CA 0.389 55.649 55.300 -0.068 0.000 1.060 382 M CB -0.433 32.088 32.600 -0.133 0.000 1.535 382 M HN 0.112 nan 8.290 nan 0.000 0.507 383 N N 0.233 118.911 118.700 -0.037 0.000 2.735 383 N HA -0.221 4.466 4.740 -0.088 0.000 0.248 383 N C -1.110 174.263 175.510 -0.228 0.000 1.083 383 N CA 0.799 53.784 53.050 -0.109 0.000 0.703 383 N CB -1.895 36.499 38.487 -0.155 0.000 1.005 383 N HN 0.378 nan 8.380 nan 0.000 0.550 384 Y N -0.999 119.273 120.300 -0.046 0.000 2.568 384 Y HA 0.685 5.185 4.550 -0.083 0.000 0.327 384 Y C 0.844 176.760 175.900 0.027 0.000 1.163 384 Y CA -0.789 57.298 58.100 -0.021 0.000 1.219 384 Y CB 1.402 39.835 38.460 -0.046 0.000 1.308 384 Y HN -0.154 nan 8.280 nan 0.000 0.503 385 V N 0.460 120.512 119.914 0.229 0.000 2.577 385 V HA 0.139 4.206 4.120 -0.088 0.000 0.303 385 V C -0.001 176.213 176.094 0.200 0.000 1.042 385 V CA -0.731 61.694 62.300 0.209 0.000 0.872 385 V CB 1.476 33.409 31.823 0.184 0.000 0.998 385 V HN 0.971 nan 8.190 nan 0.000 0.423 386 H N 4.018 123.168 119.070 0.133 0.000 2.294 386 H HA 0.108 4.661 4.556 -0.005 0.000 0.306 386 H C 1.701 177.082 175.328 0.089 0.000 1.065 386 H CA 2.209 58.311 56.048 0.090 0.000 1.343 386 H CB 0.198 30.003 29.762 0.071 0.000 1.396 386 H HN 0.682 nan 8.280 nan 0.000 0.506 387 R N -1.863 118.857 120.500 0.367 0.000 3.415 387 R HA -0.168 4.119 4.340 -0.088 0.000 0.433 387 R C -0.621 175.871 176.300 0.319 0.000 0.524 387 R CA 1.240 57.511 56.100 0.285 0.000 1.484 387 R CB -1.539 28.713 30.300 -0.079 0.000 2.053 387 R HN 0.408 nan 8.270 nan 0.000 0.346 388 D N 0.538 121.202 120.400 0.441 0.000 2.879 388 D HA 0.192 4.779 4.640 -0.088 0.000 0.351 388 D C -1.375 175.065 176.300 0.232 0.000 1.239 388 D CA -0.410 53.770 54.000 0.300 0.000 0.771 388 D CB 0.521 41.410 40.800 0.150 0.000 1.176 388 D HN 0.044 nan 8.370 nan 0.000 0.496 389 L N 2.916 124.225 121.223 0.144 0.000 2.315 389 L HA 0.514 4.801 4.340 -0.088 0.000 0.283 389 L C -0.097 176.785 176.870 0.020 0.000 1.089 389 L CA 0.421 55.215 54.840 -0.077 0.000 0.833 389 L CB -0.141 41.935 42.059 0.028 0.000 1.170 389 L HN 0.344 nan 8.230 nan 0.000 0.442 390 R N 3.548 123.983 120.500 -0.108 0.000 2.741 390 R HA 0.612 4.899 4.340 -0.088 0.000 0.276 390 R C -0.089 176.136 176.300 -0.125 0.000 1.028 390 R CA -0.364 55.621 56.100 -0.192 0.000 0.865 390 R CB 0.332 30.053 30.300 -0.965 0.000 1.268 390 R HN 0.316 nan 8.270 nan 0.000 0.475 391 A N 0.756 123.553 122.820 -0.037 0.000 2.019 391 A HA -0.039 4.228 4.320 -0.088 0.000 0.219 391 A C 2.151 179.711 177.584 -0.040 0.000 1.164 391 A CA 1.962 54.001 52.037 0.004 0.000 0.644 391 A CB -0.843 18.204 19.000 0.078 0.000 0.805 391 A HN 0.828 nan 8.150 nan 0.000 0.449 392 A N 0.003 122.755 122.820 -0.114 0.000 2.024 392 A HA -0.149 4.118 4.320 -0.088 0.000 0.220 392 A C 1.538 179.076 177.584 -0.077 0.000 1.164 392 A CA 1.635 53.610 52.037 -0.102 0.000 0.643 392 A CB -0.372 18.525 19.000 -0.171 0.000 0.806 392 A HN 0.499 nan 8.150 nan 0.000 0.451 393 N N -0.329 118.321 118.700 -0.083 0.000 2.251 393 N HA 0.204 4.891 4.740 -0.088 0.000 0.217 393 N C -0.518 174.978 175.510 -0.023 0.000 1.124 393 N CA 0.128 53.158 53.050 -0.033 0.000 0.843 393 N CB 0.495 38.989 38.487 0.012 0.000 1.024 393 N HN 0.270 nan 8.380 nan 0.000 0.501 394 I N 1.254 121.805 120.570 -0.033 0.000 2.460 394 I HA 0.387 4.504 4.170 -0.088 0.000 0.298 394 I C 0.208 176.302 176.117 -0.038 0.000 0.989 394 I CA -0.662 60.622 61.300 -0.027 0.000 1.173 394 I CB 1.659 39.651 38.000 -0.013 0.000 1.338 394 I HN -0.230 nan 8.210 nan 0.000 0.456 395 L N 5.176 126.365 121.223 -0.057 0.000 2.342 395 L HA 0.681 4.968 4.340 -0.088 0.000 0.271 395 L C -0.577 176.215 176.870 -0.130 0.000 1.008 395 L CA -0.998 53.786 54.840 -0.094 0.000 0.818 395 L CB 2.265 44.260 42.059 -0.107 0.000 1.296 395 L HN 0.182 nan 8.230 nan 0.000 0.427 396 V N 1.021 120.820 119.914 -0.193 0.000 2.555 396 V HA 0.712 4.779 4.120 -0.088 0.000 0.302 396 V C 0.469 176.385 176.094 -0.297 0.000 1.038 396 V CA -0.368 61.758 62.300 -0.289 0.000 0.887 396 V CB 1.533 33.049 31.823 -0.511 0.000 0.991 396 V HN 0.931 nan 8.190 nan 0.000 0.434 397 G N 2.297 110.944 108.800 -0.254 0.000 2.857 397 G HA2 0.556 4.463 3.960 -0.088 0.000 0.217 397 G HA3 0.556 4.463 3.960 -0.088 0.000 0.217 397 G C -0.540 174.245 174.900 -0.192 0.000 1.357 397 G CA -0.399 44.580 45.100 -0.202 0.000 1.033 397 G HN 0.515 nan 8.290 nan 0.000 0.571 398 E N 0.307 120.442 120.200 -0.108 0.000 2.371 398 E HA 0.135 4.432 4.350 -0.088 0.000 0.257 398 E C 0.392 176.953 176.600 -0.065 0.000 1.134 398 E CA -0.339 56.018 56.400 -0.071 0.000 0.919 398 E CB 0.682 30.369 29.700 -0.022 0.000 1.025 398 E HN 0.522 nan 8.360 nan 0.000 0.438 399 N N 0.899 119.577 118.700 -0.038 0.000 2.782 399 N HA -0.241 4.446 4.740 -0.088 0.000 0.251 399 N C -0.319 175.172 175.510 -0.032 0.000 1.101 399 N CA 0.837 53.874 53.050 -0.021 0.000 0.764 399 N CB -0.907 37.570 38.487 -0.017 0.000 1.122 399 N HN 0.603 nan 8.380 nan 0.000 0.561 400 L N -2.195 118.987 121.223 -0.068 0.000 3.839 400 L HA -0.272 4.015 4.340 -0.088 0.000 0.416 400 L C -0.002 176.812 176.870 -0.094 0.000 1.195 400 L CA 0.361 55.143 54.840 -0.097 0.000 0.946 400 L CB -1.670 40.396 42.059 0.011 0.000 1.891 400 L HN 0.029 nan 8.230 nan 0.000 0.963 401 V N -0.341 119.509 119.914 -0.106 0.000 2.555 401 V HA 0.115 4.182 4.120 -0.088 0.000 0.286 401 V C 0.754 176.786 176.094 -0.103 0.000 1.044 401 V CA -0.002 62.251 62.300 -0.077 0.000 1.026 401 V CB 1.353 33.138 31.823 -0.063 0.000 0.981 401 V HN 0.397 nan 8.190 nan 0.000 0.480 402 C N 5.730 124.995 119.300 -0.058 0.000 2.455 402 C HA 0.659 5.066 4.460 -0.088 0.000 0.320 402 C C 0.027 175.003 174.990 -0.023 0.000 1.226 402 C CA -1.143 57.844 59.018 -0.051 0.000 1.569 402 C CB 1.061 28.792 27.740 -0.015 0.000 2.200 402 C HN 0.887 nan 8.230 nan 0.000 0.491 403 K N 1.991 122.371 120.400 -0.032 0.000 2.468 403 K HA 0.555 4.822 4.320 -0.088 0.000 0.252 403 K C -1.210 175.382 176.600 -0.013 0.000 0.932 403 K CA -0.615 55.664 56.287 -0.014 0.000 0.794 403 K CB 2.116 34.602 32.500 -0.024 0.000 1.241 403 K HN 0.413 nan 8.250 nan 0.000 0.428 404 V N 2.353 122.267 119.914 -0.000 0.000 2.585 404 V HA 0.240 4.307 4.120 -0.088 0.000 0.296 404 V C 0.396 176.513 176.094 0.039 0.000 1.035 404 V CA 0.041 62.346 62.300 0.008 0.000 1.084 404 V CB 0.720 32.544 31.823 0.001 0.000 0.953 404 V HN 0.930 nan 8.190 nan 0.000 0.483 428 I N 1.213 121.917 120.570 0.223 0.000 2.145 428 I HA -0.277 3.840 4.170 -0.088 0.000 0.244 428 I C 1.989 178.201 176.117 0.159 0.000 1.075 428 I CA 1.519 62.902 61.300 0.137 0.000 1.332 428 I CB -0.363 37.661 38.000 0.040 0.000 1.033 428 I HN 0.412 nan 8.210 nan 0.000 0.410 429 K N -0.979 119.544 120.400 0.206 0.000 2.281 429 K HA -0.195 4.072 4.320 -0.088 0.000 0.203 429 K C 1.846 178.519 176.600 0.122 0.000 1.046 429 K CA 1.117 57.460 56.287 0.093 0.000 0.938 429 K CB -0.083 32.376 32.500 -0.068 0.000 0.737 429 K HN 0.457 nan 8.250 nan 0.000 0.458 430 W N 1.104 122.552 121.300 0.247 0.000 3.211 430 W HA 0.094 4.724 4.660 -0.050 0.000 0.292 430 W C 0.039 176.760 176.519 0.337 0.000 1.268 430 W CA 0.052 57.580 57.345 0.305 0.000 1.702 430 W CB 0.415 30.015 29.460 0.234 0.000 1.092 430 W HN -0.173 nan 8.180 nan 0.000 0.643 431 T N 1.335 116.097 114.554 0.347 0.000 2.799 431 T HA 0.494 4.791 4.350 -0.088 0.000 0.286 431 T C 0.334 174.809 174.700 -0.375 0.000 0.973 431 T CA -0.386 61.768 62.100 0.089 0.000 1.035 431 T CB 1.927 70.836 68.868 0.068 0.000 0.932 431 T HN -0.033 nan 8.240 nan 0.000 0.469 432 A N 5.383 127.792 122.820 -0.685 0.000 2.531 432 A HA 0.302 4.569 4.320 -0.088 0.000 0.236 432 A C -1.054 175.986 177.584 -0.907 0.000 1.062 432 A CA -0.977 50.255 52.037 -1.341 0.000 0.760 432 A CB -0.178 18.396 19.000 -0.710 0.000 0.995 432 A HN 0.530 nan 8.150 nan 0.000 0.501 433 P HA -0.238 nan 4.420 nan 0.000 0.216 433 P C 1.379 178.390 177.300 -0.482 0.000 1.153 433 P CA 1.787 64.535 63.100 -0.586 0.000 0.858 433 P CB 0.071 31.486 31.700 -0.474 0.000 0.789 434 E N -0.021 119.948 120.200 -0.386 0.000 2.208 434 E HA -0.111 4.186 4.350 -0.088 0.000 0.193 434 E C 1.763 178.176 176.600 -0.312 0.000 0.988 434 E CA 1.524 57.797 56.400 -0.212 0.000 0.828 434 E CB -0.930 28.731 29.700 -0.065 0.000 0.763 434 E HN 0.164 nan 8.360 nan 0.000 0.478 435 A N 1.910 124.427 122.820 -0.504 0.000 1.861 435 A HA 0.293 4.560 4.320 -0.088 0.000 0.212 435 A C 2.534 179.763 177.584 -0.592 0.000 1.199 435 A CA 1.573 53.123 52.037 -0.811 0.000 0.613 435 A CB -0.745 17.441 19.000 -1.358 0.000 0.846 435 A HN 0.365 nan 8.150 nan 0.000 0.446 436 A N -0.494 122.048 122.820 -0.464 0.000 1.978 436 A HA -0.039 4.228 4.320 -0.088 0.000 0.220 436 A C 2.113 179.524 177.584 -0.288 0.000 1.170 436 A CA 1.676 53.545 52.037 -0.280 0.000 0.636 436 A CB -0.445 18.397 19.000 -0.263 0.000 0.810 436 A HN 0.468 nan 8.150 nan 0.000 0.448 437 L N -3.419 117.515 121.223 -0.481 0.000 2.286 437 L HA 0.084 4.371 4.340 -0.088 0.000 0.203 437 L C 1.437 177.930 176.870 -0.628 0.000 1.068 437 L CA 0.629 55.054 54.840 -0.692 0.000 0.811 437 L CB 0.051 41.389 42.059 -1.202 0.000 0.989 437 L HN 0.460 nan 8.230 nan 0.000 0.467 438 Y N -0.602 119.644 120.300 -0.090 0.000 2.557 438 Y HA 0.408 4.906 4.550 -0.087 0.000 0.247 438 Y C 1.585 177.471 175.900 -0.023 0.000 1.164 438 Y CA -0.381 57.688 58.100 -0.053 0.000 1.218 438 Y CB -0.005 38.419 38.460 -0.062 0.000 1.210 438 Y HN 0.165 nan 8.280 nan 0.000 0.529 439 G N 1.507 110.339 108.800 0.054 0.000 2.187 439 G HA2 -0.353 3.554 3.960 -0.088 0.000 0.261 439 G HA3 -0.353 3.554 3.960 -0.088 0.000 0.261 439 G C 0.275 175.277 174.900 0.169 0.000 1.000 439 G CA -0.081 45.121 45.100 0.169 0.000 0.718 439 G HN 0.412 nan 8.290 nan 0.000 0.519 440 R N -0.166 120.337 120.500 0.006 0.000 2.612 440 R HA 0.393 4.680 4.340 -0.088 0.000 0.273 440 R C -0.616 175.627 176.300 -0.095 0.000 1.376 440 R CA -0.221 55.890 56.100 0.017 0.000 1.171 440 R CB -0.025 30.283 30.300 0.014 0.000 1.151 440 R HN 0.193 nan 8.270 nan 0.000 0.560 441 F N 1.722 121.697 119.950 0.042 0.000 2.404 441 F HA 0.197 4.666 4.527 -0.096 0.000 0.358 441 F C 1.195 177.034 175.800 0.065 0.000 1.120 441 F CA -0.103 57.931 58.000 0.057 0.000 1.144 441 F CB 1.400 40.436 39.000 0.060 0.000 1.133 441 F HN 0.376 nan 8.300 nan 0.000 0.495 442 T N -0.035 114.641 114.554 0.202 0.000 2.838 442 T HA 0.350 4.647 4.350 -0.088 0.000 0.292 442 T C 0.662 175.484 174.700 0.204 0.000 1.113 442 T CA -0.705 61.496 62.100 0.167 0.000 1.008 442 T CB 1.202 70.132 68.868 0.103 0.000 1.259 442 T HN 0.329 nan 8.240 nan 0.000 0.520 443 I N 0.829 121.512 120.570 0.189 0.000 2.423 443 I HA -0.063 4.054 4.170 -0.088 0.000 0.254 443 I C 1.960 178.218 176.117 0.234 0.000 1.151 443 I CA 1.550 63.003 61.300 0.255 0.000 1.421 443 I CB -0.464 37.673 38.000 0.229 0.000 1.079 443 I HN 0.524 nan 8.210 nan 0.000 0.431 444 K N 0.150 120.635 120.400 0.141 0.000 2.217 444 K HA 0.016 4.283 4.320 -0.088 0.000 0.202 444 K C 2.286 178.983 176.600 0.161 0.000 1.051 444 K CA 1.341 57.686 56.287 0.097 0.000 0.952 444 K CB -0.702 31.835 32.500 0.062 0.000 0.736 444 K HN 0.556 nan 8.250 nan 0.000 0.453 445 S N 1.044 116.843 115.700 0.164 0.000 2.406 445 S HA -0.089 4.328 4.470 -0.088 0.000 0.228 445 S C 1.436 176.228 174.600 0.320 0.000 1.020 445 S CA 0.815 59.116 58.200 0.168 0.000 0.965 445 S CB -0.103 63.089 63.200 -0.014 0.000 0.798 445 S HN 0.109 nan 8.310 nan 0.000 0.488 446 D N 1.925 122.546 120.400 0.368 0.000 2.117 446 D HA -0.050 4.537 4.640 -0.088 0.000 0.197 446 D C 2.118 178.746 176.300 0.547 0.000 0.987 446 D CA 1.019 55.318 54.000 0.497 0.000 0.829 446 D CB -0.590 40.546 40.800 0.560 0.000 0.961 446 D HN 0.321 nan 8.370 nan 0.000 0.460 447 V N 1.065 121.135 119.914 0.261 0.000 2.332 447 V HA -0.224 3.843 4.120 -0.088 0.000 0.248 447 V C 2.201 178.440 176.094 0.242 0.000 1.055 447 V CA 1.429 63.689 62.300 -0.067 0.000 1.038 447 V CB -0.514 31.107 31.823 -0.336 0.000 0.651 447 V HN 0.393 nan 8.190 nan 0.000 0.450 448 W N 1.131 122.535 121.300 0.173 0.000 2.335 448 W HA -0.226 4.373 4.660 -0.100 0.000 0.311 448 W C 2.537 179.297 176.519 0.402 0.000 1.213 448 W CA 2.238 59.769 57.345 0.309 0.000 1.274 448 W CB -0.618 28.990 29.460 0.247 0.000 1.148 448 W HN 0.332 nan 8.180 nan 0.000 0.498 449 S N 0.521 116.655 115.700 0.723 0.000 2.399 449 S HA -0.225 4.192 4.470 -0.088 0.000 0.231 449 S C 1.552 176.471 174.600 0.532 0.000 1.022 449 S CA 1.566 60.162 58.200 0.659 0.000 0.983 449 S CB -0.944 62.596 63.200 0.567 0.000 0.803 449 S HN 0.328 nan 8.310 nan 0.000 0.480 450 F N 2.453 122.609 119.950 0.343 0.000 2.146 450 F HA 0.025 4.478 4.527 -0.122 0.000 0.298 450 F C 2.283 178.149 175.800 0.111 0.000 1.096 450 F CA 1.143 59.292 58.000 0.250 0.000 1.275 450 F CB -0.906 38.279 39.000 0.309 0.000 1.008 450 F HN 0.221 nan 8.300 nan 0.000 0.480 451 G N 1.308 110.171 108.800 0.105 0.000 2.476 451 G HA2 -0.269 3.638 3.960 -0.088 0.000 0.218 451 G HA3 -0.269 3.638 3.960 -0.088 0.000 0.218 451 G C 1.646 176.599 174.900 0.089 0.000 1.164 451 G CA 1.222 46.169 45.100 -0.255 0.000 0.768 451 G HN 0.337 nan 8.290 nan 0.000 0.560 452 I N 0.791 121.590 120.570 0.381 0.000 2.163 452 I HA -0.123 3.994 4.170 -0.088 0.000 0.243 452 I C 2.675 178.850 176.117 0.096 0.000 1.085 452 I CA 0.873 62.284 61.300 0.184 0.000 1.347 452 I CB -1.322 36.698 38.000 0.033 0.000 1.044 452 I HN 0.190 nan 8.210 nan 0.000 0.408 453 L N 1.073 122.389 121.223 0.154 0.000 2.079 453 L HA -0.170 4.117 4.340 -0.088 0.000 0.210 453 L C 2.371 179.173 176.870 -0.112 0.000 1.081 453 L CA 1.682 56.572 54.840 0.084 0.000 0.752 453 L CB -0.835 41.242 42.059 0.030 0.000 0.896 453 L HN 0.127 nan 8.230 nan 0.000 0.433 454 L N -0.527 120.527 121.223 -0.282 0.000 2.079 454 L HA -0.237 4.050 4.340 -0.088 0.000 0.210 454 L C 2.590 179.394 176.870 -0.110 0.000 1.081 454 L CA 1.898 56.580 54.840 -0.263 0.000 0.752 454 L CB -1.132 40.725 42.059 -0.336 0.000 0.896 454 L HN 0.593 nan 8.230 nan 0.000 0.433 455 T N -3.360 111.167 114.554 -0.044 0.000 2.867 455 T HA -0.168 4.129 4.350 -0.088 0.000 0.268 455 T C 1.577 176.268 174.700 -0.015 0.000 1.057 455 T CA 1.164 63.254 62.100 -0.017 0.000 1.136 455 T CB -0.199 68.659 68.868 -0.016 0.000 0.874 455 T HN 0.392 nan 8.240 nan 0.000 0.466 456 E N 0.927 121.138 120.200 0.018 0.000 2.051 456 E HA -0.017 4.280 4.350 -0.088 0.000 0.192 456 E C 2.242 178.863 176.600 0.035 0.000 0.991 456 E CA 1.205 57.643 56.400 0.064 0.000 0.799 456 E CB -0.335 29.464 29.700 0.165 0.000 0.748 456 E HN 0.468 nan 8.360 nan 0.000 0.449 457 L N 0.772 121.999 121.223 0.006 0.000 1.994 457 L HA -0.185 4.102 4.340 -0.088 0.000 0.208 457 L C 2.845 179.713 176.870 -0.002 0.000 1.071 457 L CA 1.809 56.650 54.840 0.001 0.000 0.745 457 L CB -0.790 41.252 42.059 -0.028 0.000 0.892 457 L HN 0.277 nan 8.230 nan 0.000 0.431 458 T N -4.546 109.998 114.554 -0.018 0.000 3.007 458 T HA -0.121 4.176 4.350 -0.088 0.000 0.270 458 T C 1.451 176.150 174.700 -0.002 0.000 1.107 458 T CA 1.278 63.373 62.100 -0.008 0.000 1.118 458 T CB -0.694 68.165 68.868 -0.015 0.000 0.889 458 T HN 0.476 nan 8.240 nan 0.000 0.506 459 T N -1.146 113.405 114.554 -0.004 0.000 3.105 459 T HA 0.304 4.601 4.350 -0.088 0.000 0.253 459 T C 0.495 175.194 174.700 -0.002 0.000 1.047 459 T CA -0.636 61.461 62.100 -0.005 0.000 0.944 459 T CB -0.568 68.294 68.868 -0.011 0.000 1.016 459 T HN 0.453 nan 8.240 nan 0.000 0.544 460 K N 1.098 121.498 120.400 0.001 0.000 3.156 460 K HA -0.185 4.082 4.320 -0.088 0.000 0.266 460 K C 0.969 177.573 176.600 0.006 0.000 0.966 460 K CA 0.450 56.735 56.287 -0.004 0.000 0.719 460 K CB -2.028 30.455 32.500 -0.029 0.000 1.333 460 K HN 0.911 nan 8.250 nan 0.000 0.468 461 G N -0.409 108.410 108.800 0.032 0.000 2.168 461 G HA2 -0.220 3.687 3.960 -0.088 0.000 0.197 461 G HA3 -0.220 3.687 3.960 -0.088 0.000 0.197 461 G C -0.091 174.852 174.900 0.072 0.000 0.997 461 G CA -0.349 44.787 45.100 0.060 0.000 0.658 461 G HN 0.162 nan 8.290 nan 0.000 0.513 462 R N 0.394 120.922 120.500 0.047 0.000 2.643 462 R HA 0.398 4.684 4.340 -0.088 0.000 0.270 462 R C 0.885 177.225 176.300 0.066 0.000 1.061 462 R CA -0.394 55.732 56.100 0.044 0.000 1.107 462 R CB 0.400 30.706 30.300 0.010 0.000 0.999 462 R HN 0.200 nan 8.270 nan 0.000 0.460 463 V N 5.738 125.697 119.914 0.076 0.000 2.599 463 V HA 0.031 4.098 4.120 -0.088 0.000 0.300 463 V C -1.372 174.680 176.094 -0.069 0.000 1.034 463 V CA -0.795 61.545 62.300 0.067 0.000 1.115 463 V CB 0.403 32.290 31.823 0.107 0.000 0.934 463 V HN 0.679 nan 8.190 nan 0.000 0.485 464 P HA 0.086 nan 4.420 nan 0.000 0.272 464 P C -0.711 176.474 177.300 -0.191 0.000 1.240 464 P CA -0.178 62.701 63.100 -0.368 0.000 0.791 464 P CB 0.103 31.404 31.700 -0.666 0.000 0.978 465 Y N -3.016 117.207 120.300 -0.127 0.000 2.988 465 Y HA -0.156 4.339 4.550 -0.091 0.000 0.193 465 Y C -1.761 174.100 175.900 -0.064 0.000 1.388 465 Y CA -0.306 57.751 58.100 -0.071 0.000 0.904 465 Y CB -2.868 35.535 38.460 -0.095 0.000 1.297 465 Y HN 0.358 nan 8.280 nan 0.000 0.432 466 P HA 0.220 nan 4.420 nan 0.000 0.264 466 P C 1.200 178.515 177.300 0.025 0.000 1.193 466 P CA 1.799 64.911 63.100 0.020 0.000 0.763 466 P CB 1.015 32.716 31.700 0.002 0.000 0.810 467 G N 2.013 110.824 108.800 0.017 0.000 2.225 467 G HA2 -0.252 3.655 3.960 -0.088 0.000 0.254 467 G HA3 -0.252 3.655 3.960 -0.088 0.000 0.254 467 G C 0.049 174.944 174.900 -0.009 0.000 0.988 467 G CA -0.162 44.939 45.100 0.002 0.000 0.625 467 G HN 0.477 nan 8.290 nan 0.000 0.527 468 M N 1.431 121.030 119.600 -0.003 0.000 2.300 468 M HA 0.586 5.013 4.480 -0.088 0.000 0.348 468 M C 0.900 177.180 176.300 -0.033 0.000 1.151 468 M CA -0.926 54.351 55.300 -0.038 0.000 1.046 468 M CB 2.053 34.611 32.600 -0.071 0.000 1.647 468 M HN 0.301 nan 8.290 nan 0.000 0.451 469 V N 0.166 120.051 119.914 -0.049 0.000 3.170 469 V HA 0.328 4.395 4.120 -0.088 0.000 0.309 469 V C 0.989 177.045 176.094 -0.064 0.000 1.071 469 V CA -0.766 61.512 62.300 -0.036 0.000 1.063 469 V CB 0.457 32.261 31.823 -0.031 0.000 1.123 469 V HN 0.835 nan 8.190 nan 0.000 0.464 470 N N 0.838 119.511 118.700 -0.045 0.000 2.061 470 N HA -0.206 4.481 4.740 -0.088 0.000 0.193 470 N C 1.733 177.183 175.510 -0.100 0.000 1.030 470 N CA 2.163 55.174 53.050 -0.064 0.000 0.856 470 N CB -0.724 37.750 38.487 -0.022 0.000 1.023 470 N HN 0.758 nan 8.380 nan 0.000 0.424 471 R N 1.268 121.720 120.500 -0.079 0.000 2.096 471 R HA -0.009 4.278 4.340 -0.088 0.000 0.235 471 R C 1.892 178.124 176.300 -0.114 0.000 1.127 471 R CA 1.208 57.256 56.100 -0.087 0.000 0.968 471 R CB -0.077 30.185 30.300 -0.063 0.000 0.861 471 R HN 0.388 nan 8.270 nan 0.000 0.440 472 E N -0.896 119.231 120.200 -0.122 0.000 2.106 472 E HA -0.152 4.145 4.350 -0.088 0.000 0.192 472 E C 1.840 178.310 176.600 -0.217 0.000 0.984 472 E CA 1.397 57.708 56.400 -0.149 0.000 0.806 472 E CB 0.092 29.706 29.700 -0.143 0.000 0.750 472 E HN 0.135 nan 8.360 nan 0.000 0.458 473 V N 1.224 120.976 119.914 -0.270 0.000 2.307 473 V HA -0.231 3.836 4.120 -0.088 0.000 0.245 473 V C 2.291 178.177 176.094 -0.348 0.000 1.045 473 V CA 1.304 63.332 62.300 -0.454 0.000 1.024 473 V CB -0.315 31.148 31.823 -0.600 0.000 0.651 473 V HN 0.237 nan 8.190 nan 0.000 0.449 474 L N -0.170 120.906 121.223 -0.246 0.000 2.017 474 L HA -0.194 4.093 4.340 -0.088 0.000 0.208 474 L C 2.347 179.127 176.870 -0.150 0.000 1.073 474 L CA 1.860 56.584 54.840 -0.193 0.000 0.745 474 L CB -0.484 41.480 42.059 -0.159 0.000 0.894 474 L HN 0.342 nan 8.230 nan 0.000 0.432 475 D N -0.788 119.532 120.400 -0.133 0.000 2.092 475 D HA -0.219 4.368 4.640 -0.088 0.000 0.193 475 D C 2.263 178.511 176.300 -0.087 0.000 0.994 475 D CA 1.116 55.056 54.000 -0.100 0.000 0.828 475 D CB -0.181 40.563 40.800 -0.093 0.000 0.963 475 D HN 0.306 nan 8.370 nan 0.000 0.450 476 Q N 0.162 119.890 119.800 -0.121 0.000 2.079 476 Q HA -0.037 4.250 4.340 -0.088 0.000 0.200 476 Q C 2.473 178.500 176.000 0.046 0.000 0.974 476 Q CA 0.455 56.208 55.803 -0.082 0.000 0.840 476 Q CB -0.333 28.253 28.738 -0.252 0.000 0.898 476 Q HN 0.218 nan 8.270 nan 0.000 0.430 477 V N 1.612 121.535 119.914 0.014 0.000 2.515 477 V HA -0.177 3.890 4.120 -0.088 0.000 0.250 477 V C 2.152 178.284 176.094 0.063 0.000 1.058 477 V CA 1.362 63.716 62.300 0.091 0.000 1.064 477 V CB -0.341 31.505 31.823 0.038 0.000 0.675 477 V HN 0.262 nan 8.190 nan 0.000 0.461 478 E N 0.466 120.664 120.200 -0.003 0.000 2.204 478 E HA -0.119 4.178 4.350 -0.088 0.000 0.194 478 E C 2.084 178.699 176.600 0.024 0.000 0.989 478 E CA 0.778 57.174 56.400 -0.007 0.000 0.824 478 E CB -0.156 29.519 29.700 -0.042 0.000 0.756 478 E HN 0.563 nan 8.360 nan 0.000 0.477 479 R N -0.545 119.977 120.500 0.035 0.000 2.391 479 R HA 0.135 4.422 4.340 -0.088 0.000 0.249 479 R C 1.020 177.368 176.300 0.079 0.000 0.957 479 R CA 0.498 56.627 56.100 0.048 0.000 1.093 479 R CB 0.387 30.710 30.300 0.038 0.000 1.156 479 R HN 0.195 nan 8.270 nan 0.000 0.526 480 G N 0.472 109.331 108.800 0.098 0.000 2.195 480 G HA2 -0.353 3.554 3.960 -0.088 0.000 0.246 480 G HA3 -0.353 3.554 3.960 -0.088 0.000 0.246 480 G C -0.044 174.931 174.900 0.126 0.000 0.984 480 G CA -0.137 45.026 45.100 0.106 0.000 0.633 480 G HN 0.445 nan 8.290 nan 0.000 0.525 481 Y N 2.877 123.201 120.300 0.040 0.000 2.712 481 Y HA 0.491 4.987 4.550 -0.090 0.000 0.333 481 Y C 0.641 176.573 175.900 0.054 0.000 1.225 481 Y CA 0.174 58.300 58.100 0.043 0.000 1.499 481 Y CB 0.474 38.949 38.460 0.026 0.000 1.288 481 Y HN 0.238 nan 8.280 nan 0.000 0.575 482 R N 6.149 126.191 120.500 -0.764 0.000 2.725 482 R HA 0.317 4.604 4.340 -0.088 0.000 0.277 482 R C -0.835 174.950 176.300 -0.859 0.000 0.987 482 R CA -1.175 54.560 56.100 -0.609 0.000 0.901 482 R CB 1.718 31.914 30.300 -0.174 0.000 1.207 482 R HN 0.860 nan 8.270 nan 0.000 0.463 483 M N 4.244 123.495 119.600 -0.580 0.000 2.250 483 M HA 0.073 4.500 4.480 -0.088 0.000 0.337 483 M C -1.582 174.706 176.300 -0.020 0.000 1.161 483 M CA -0.525 54.597 55.300 -0.297 0.000 1.088 483 M CB 0.354 32.747 32.600 -0.345 0.000 1.639 483 M HN 0.220 nan 8.290 nan 0.000 0.447 484 P HA 0.045 nan 4.420 nan 0.000 0.279 484 P C -0.711 176.291 177.300 -0.497 0.000 1.282 484 P CA -0.658 62.324 63.100 -0.197 0.000 0.788 484 P CB 0.463 32.088 31.700 -0.124 0.000 1.139 485 C N 1.747 120.513 119.300 -0.891 0.000 2.638 485 C HA 0.181 4.588 4.460 -0.088 0.000 0.410 485 C C -1.887 172.947 174.990 -0.261 0.000 1.404 485 C CA -0.964 57.617 59.018 -0.727 0.000 1.651 485 C CB -1.751 25.701 27.740 -0.480 0.000 2.495 485 C HN 0.387 nan 8.230 nan 0.000 0.606 486 P HA 0.146 nan 4.420 nan 0.000 0.266 486 P C -2.335 174.936 177.300 -0.048 0.000 1.193 486 P CA -0.489 62.570 63.100 -0.067 0.000 0.770 486 P CB -0.088 31.593 31.700 -0.032 0.000 0.836 487 P HA -0.086 nan 4.420 nan 0.000 0.264 487 P C 0.338 177.640 177.300 0.005 0.000 1.183 487 P CA 0.531 63.621 63.100 -0.016 0.000 0.763 487 P CB 0.044 31.736 31.700 -0.013 0.000 0.807 488 E N -1.440 118.770 120.200 0.016 0.000 3.146 488 E HA -0.308 3.989 4.350 -0.088 0.000 0.277 488 E C -0.028 176.616 176.600 0.074 0.000 1.003 488 E CA 0.278 56.705 56.400 0.045 0.000 0.861 488 E CB -2.451 27.282 29.700 0.054 0.000 1.436 488 E HN 0.426 nan 8.360 nan 0.000 0.455 489 C N 1.749 121.079 119.300 0.050 0.000 2.415 489 C HA 0.363 4.770 4.460 -0.088 0.000 0.369 489 C C -1.879 173.166 174.990 0.092 0.000 1.279 489 C CA -1.866 57.194 59.018 0.069 0.000 1.886 489 C CB -0.124 27.635 27.740 0.032 0.000 2.468 489 C HN 0.146 nan 8.230 nan 0.000 0.553 490 P HA 0.062 nan 4.420 nan 0.000 0.265 490 P C 0.566 177.952 177.300 0.142 0.000 1.187 490 P CA 0.538 63.733 63.100 0.158 0.000 0.766 490 P CB 0.503 32.344 31.700 0.234 0.000 0.820 491 E N 2.480 122.749 120.200 0.115 0.000 2.130 491 E HA -0.210 4.087 4.350 -0.088 0.000 0.196 491 E C 1.676 178.361 176.600 0.143 0.000 0.998 491 E CA 2.179 58.653 56.400 0.123 0.000 0.806 491 E CB -0.677 29.076 29.700 0.088 0.000 0.738 491 E HN 0.470 nan 8.360 nan 0.000 0.459 492 S N -0.410 115.386 115.700 0.159 0.000 2.399 492 S HA -0.170 4.247 4.470 -0.088 0.000 0.231 492 S C 1.938 176.708 174.600 0.284 0.000 1.022 492 S CA 1.125 59.456 58.200 0.218 0.000 0.983 492 S CB -0.432 62.910 63.200 0.236 0.000 0.803 492 S HN 0.284 nan 8.310 nan 0.000 0.480 493 L N 1.602 122.987 121.223 0.271 0.000 2.131 493 L HA 0.081 4.368 4.340 -0.088 0.000 0.206 493 L C 2.502 179.369 176.870 -0.006 0.000 1.087 493 L CA 1.777 56.697 54.840 0.133 0.000 0.767 493 L CB -0.981 41.087 42.059 0.016 0.000 0.917 493 L HN 0.512 nan 8.230 nan 0.000 0.441 494 H N -1.131 117.902 119.070 -0.063 0.000 2.457 494 H HA -0.166 4.336 4.556 -0.090 0.000 0.294 494 H C 1.657 176.871 175.328 -0.189 0.000 1.064 494 H CA 1.448 57.416 56.048 -0.134 0.000 1.330 494 H CB 0.212 29.935 29.762 -0.066 0.000 1.395 494 H HN 0.482 nan 8.280 nan 0.000 0.541 495 D N 0.485 120.781 120.400 -0.173 0.000 2.117 495 D HA -0.145 4.442 4.640 -0.088 0.000 0.198 495 D C 2.394 178.476 176.300 -0.363 0.000 0.982 495 D CA 0.485 54.341 54.000 -0.240 0.000 0.828 495 D CB 0.027 40.772 40.800 -0.091 0.000 0.967 495 D HN 0.353 nan 8.370 nan 0.000 0.464 496 L N 0.767 121.764 121.223 -0.377 0.000 1.994 496 L HA -0.172 4.115 4.340 -0.088 0.000 0.208 496 L C 2.739 179.259 176.870 -0.582 0.000 1.071 496 L CA 1.499 56.041 54.840 -0.497 0.000 0.745 496 L CB -0.540 41.184 42.059 -0.559 0.000 0.892 496 L HN 0.034 nan 8.230 nan 0.000 0.431 497 M N -1.668 117.515 119.600 -0.695 0.000 2.147 497 M HA -0.401 4.026 4.480 -0.088 0.000 0.253 497 M C 2.403 177.758 176.300 -1.576 0.000 1.075 497 M CA 2.341 56.875 55.300 -1.276 0.000 1.085 497 M CB -1.259 30.584 32.600 -1.262 0.000 1.305 497 M HN 0.416 nan 8.290 nan 0.000 0.409 498 C N 0.052 118.737 119.300 -1.024 0.000 2.435 498 C HA -0.133 4.274 4.460 -0.088 0.000 0.279 498 C C 2.687 177.429 174.990 -0.413 0.000 1.321 498 C CA 0.822 59.481 59.018 -0.600 0.000 1.752 498 C CB -1.136 26.336 27.740 -0.446 0.000 1.959 498 C HN 0.573 nan 8.230 nan 0.000 0.500 499 Q N -0.701 118.843 119.800 -0.427 0.000 2.124 499 Q HA -0.189 4.098 4.340 -0.088 0.000 0.202 499 Q C 2.271 178.086 176.000 -0.309 0.000 0.977 499 Q CA 1.732 57.347 55.803 -0.314 0.000 0.850 499 Q CB -0.310 28.241 28.738 -0.311 0.000 0.901 499 Q HN 0.706 nan 8.270 nan 0.000 0.429 500 C N -0.542 118.477 119.300 -0.469 0.000 2.432 500 C HA -0.091 4.316 4.460 -0.088 0.000 0.280 500 C C 1.280 176.130 174.990 -0.232 0.000 1.353 500 C CA 0.001 58.791 59.018 -0.379 0.000 1.766 500 C CB -0.773 26.667 27.740 -0.500 0.000 1.924 500 C HN 0.620 nan 8.230 nan 0.000 0.509 501 W N 1.238 122.286 121.300 -0.420 0.000 3.223 501 W HA 0.320 4.921 4.660 -0.099 0.000 0.389 501 W C 0.757 177.183 176.519 -0.155 0.000 1.118 501 W CA -1.048 55.870 57.345 -0.710 0.000 1.902 501 W CB -1.025 27.853 29.460 -0.970 0.000 1.094 501 W HN 0.298 nan 8.180 nan 0.000 0.666 502 R N 1.531 122.112 120.500 0.135 0.000 2.585 502 R HA -0.059 4.228 4.340 -0.088 0.000 0.275 502 R C 1.758 178.220 176.300 0.270 0.000 1.018 502 R CA 0.259 56.445 56.100 0.143 0.000 1.072 502 R CB 0.910 31.238 30.300 0.046 0.000 0.953 502 R HN 0.041 nan 8.270 nan 0.000 0.419 503 K N 2.142 122.670 120.400 0.214 0.000 2.063 503 K HA -0.136 4.131 4.320 -0.088 0.000 0.208 503 K C -0.136 176.543 176.600 0.131 0.000 1.048 503 K CA 1.328 57.733 56.287 0.197 0.000 0.928 503 K CB 0.271 32.848 32.500 0.127 0.000 0.713 503 K HN 0.439 nan 8.250 nan 0.000 0.442 504 E N 1.191 121.445 120.200 0.090 0.000 2.217 504 E HA 0.046 4.343 4.350 -0.088 0.000 0.279 504 E C -2.032 174.604 176.600 0.060 0.000 1.068 504 E CA -2.309 54.124 56.400 0.055 0.000 0.882 504 E CB 1.178 30.895 29.700 0.028 0.000 1.039 504 E HN 0.170 nan 8.360 nan 0.000 0.418 505 P HA -0.209 nan 4.420 nan 0.000 0.215 505 P C 1.299 178.616 177.300 0.028 0.000 1.153 505 P CA 1.226 64.361 63.100 0.059 0.000 0.853 505 P CB 0.291 32.016 31.700 0.042 0.000 0.788 506 E N 0.280 120.486 120.200 0.011 0.000 2.265 506 E HA -0.215 4.082 4.350 -0.088 0.000 0.196 506 E C 1.140 177.721 176.600 -0.031 0.000 0.996 506 E CA 1.272 57.666 56.400 -0.009 0.000 0.832 506 E CB -0.773 28.922 29.700 -0.008 0.000 0.756 506 E HN 0.273 nan 8.360 nan 0.000 0.491 507 E N 0.982 121.167 120.200 -0.026 0.000 2.481 507 E HA 0.062 4.359 4.350 -0.088 0.000 0.195 507 E C 0.315 176.864 176.600 -0.086 0.000 1.047 507 E CA 0.078 56.446 56.400 -0.053 0.000 0.867 507 E CB 0.059 29.737 29.700 -0.036 0.000 0.858 507 E HN 0.327 nan 8.360 nan 0.000 0.513 508 R N 2.063 122.523 120.500 -0.066 0.000 2.594 508 R HA 0.159 4.446 4.340 -0.088 0.000 0.272 508 R C -2.080 174.111 176.300 -0.182 0.000 1.074 508 R CA -1.393 54.641 56.100 -0.111 0.000 1.105 508 R CB -0.232 30.038 30.300 -0.049 0.000 1.008 508 R HN -0.046 nan 8.270 nan 0.000 0.472 509 P HA -0.015 nan 4.420 nan 0.000 0.272 509 P C -0.301 176.844 177.300 -0.258 0.000 1.240 509 P CA -0.336 62.578 63.100 -0.309 0.000 0.791 509 P CB 0.496 31.986 31.700 -0.350 0.000 0.978 510 T N -2.265 112.186 114.554 -0.170 0.000 2.882 510 T HA 0.218 4.515 4.350 -0.088 0.000 0.287 510 T C 1.050 175.663 174.700 -0.145 0.000 1.014 510 T CA -0.244 61.785 62.100 -0.119 0.000 1.049 510 T CB -0.118 68.752 68.868 0.005 0.000 1.001 510 T HN 0.093 nan 8.240 nan 0.000 0.525 511 F N 0.301 120.213 119.950 -0.063 0.000 2.250 511 F HA 0.032 4.521 4.527 -0.064 0.000 0.301 511 F C 2.545 178.302 175.800 -0.071 0.000 1.077 511 F CA 1.511 59.428 58.000 -0.139 0.000 1.348 511 F CB -0.510 38.402 39.000 -0.147 0.000 1.040 511 F HN 0.867 nan 8.300 nan 0.000 0.509 512 E N -0.701 119.595 120.200 0.160 0.000 2.072 512 E HA -0.272 4.025 4.350 -0.088 0.000 0.191 512 E C 2.229 178.901 176.600 0.119 0.000 0.985 512 E CA 1.158 57.632 56.400 0.124 0.000 0.801 512 E CB -0.511 29.258 29.700 0.114 0.000 0.750 512 E HN 0.492 nan 8.360 nan 0.000 0.452 513 Y N 1.326 121.626 120.300 0.001 0.000 2.089 513 Y HA -0.222 4.273 4.550 -0.092 0.000 0.282 513 Y C 2.076 177.986 175.900 0.016 0.000 1.139 513 Y CA 2.019 60.119 58.100 -0.001 0.000 1.123 513 Y CB -0.340 38.092 38.460 -0.047 0.000 0.980 513 Y HN 0.020 nan 8.280 nan 0.000 0.493 514 L N 0.388 121.680 121.223 0.116 0.000 2.034 514 L HA -0.380 3.907 4.340 -0.088 0.000 0.217 514 L C 2.737 179.630 176.870 0.038 0.000 1.077 514 L CA 2.179 57.024 54.840 0.007 0.000 0.769 514 L CB -0.896 41.048 42.059 -0.193 0.000 0.890 514 L HN 0.403 nan 8.230 nan 0.000 0.435 515 Q N -0.214 119.604 119.800 0.031 0.000 2.096 515 Q HA -0.250 4.037 4.340 -0.088 0.000 0.204 515 Q C 2.273 178.300 176.000 0.045 0.000 0.982 515 Q CA 1.904 57.742 55.803 0.057 0.000 0.850 515 Q CB -0.081 28.694 28.738 0.061 0.000 0.901 515 Q HN 0.549 nan 8.270 nan 0.000 0.422 516 A N 0.238 123.057 122.820 -0.002 0.000 1.898 516 A HA -0.171 4.096 4.320 -0.088 0.000 0.216 516 A C 1.843 179.398 177.584 -0.048 0.000 1.181 516 A CA 1.192 53.207 52.037 -0.037 0.000 0.620 516 A CB -0.970 17.983 19.000 -0.078 0.000 0.819 516 A HN 0.615 nan 8.150 nan 0.000 0.442 517 F N 0.518 120.312 119.950 -0.260 0.000 2.126 517 F HA -0.137 4.336 4.527 -0.091 0.000 0.299 517 F C 1.812 177.587 175.800 -0.042 0.000 1.096 517 F CA 1.824 59.697 58.000 -0.211 0.000 1.255 517 F CB -0.146 38.678 39.000 -0.294 0.000 0.997 517 F HN 0.135 nan 8.300 nan 0.000 0.479 518 L N -0.289 121.043 121.223 0.180 0.000 2.131 518 L HA -0.088 4.199 4.340 -0.088 0.000 0.206 518 L C 2.302 179.199 176.870 0.046 0.000 1.087 518 L CA 1.044 55.943 54.840 0.098 0.000 0.767 518 L CB -0.676 41.482 42.059 0.165 0.000 0.917 518 L HN 0.094 nan 8.230 nan 0.000 0.441 519 E N 0.178 120.406 120.200 0.048 0.000 2.110 519 E HA -0.220 4.077 4.350 -0.088 0.000 0.193 519 E C 0.993 177.613 176.600 0.033 0.000 0.988 519 E CA 1.271 57.700 56.400 0.049 0.000 0.804 519 E CB 0.091 29.814 29.700 0.039 0.000 0.745 519 E HN 0.404 nan 8.360 nan 0.000 0.458 520 D N -1.172 119.206 120.400 -0.036 0.000 2.349 520 D HA -0.029 4.558 4.640 -0.088 0.000 0.214 520 D C 1.030 177.240 176.300 -0.150 0.000 1.063 520 D CA -0.012 53.940 54.000 -0.080 0.000 0.847 520 D CB -0.008 40.719 40.800 -0.121 0.000 0.933 520 D HN 0.157 nan 8.370 nan 0.000 0.513 521 Y N 0.507 120.585 120.300 -0.369 0.000 2.102 521 Y HA -0.283 4.218 4.550 -0.082 0.000 0.280 521 Y C 1.251 176.805 175.900 -0.578 0.000 1.178 521 Y CA 1.704 59.418 58.100 -0.643 0.000 1.146 521 Y CB -0.337 37.658 38.460 -0.774 0.000 0.968 521 Y HN -0.079 nan 8.280 nan 0.000 0.504 522 F N -1.167 118.717 119.950 -0.110 0.000 2.811 522 F HA 0.016 4.489 4.527 -0.092 0.000 0.301 522 F C 1.903 177.626 175.800 -0.128 0.000 1.151 522 F CA 0.988 58.903 58.000 -0.141 0.000 1.412 522 F CB -0.222 38.755 39.000 -0.039 0.000 1.113 522 F HN -0.038 nan 8.300 nan 0.000 0.579 523 T N -2.288 112.241 114.554 -0.042 0.000 3.087 523 T HA -0.013 4.284 4.350 -0.088 0.000 0.237 523 T C 1.996 176.625 174.700 -0.119 0.000 0.990 523 T CA 0.855 62.928 62.100 -0.045 0.000 1.160 523 T CB 0.000 68.856 68.868 -0.019 0.000 0.923 523 T HN 0.016 nan 8.240 nan 0.000 0.442 524 S N 0.961 116.547 115.700 -0.190 0.000 2.478 524 S HA 0.062 4.479 4.470 -0.088 0.000 0.222 524 S C 1.816 176.253 174.600 -0.272 0.000 1.008 524 S CA 0.678 58.759 58.200 -0.198 0.000 0.928 524 S CB 0.030 63.114 63.200 -0.194 0.000 0.781 524 S HN 0.440 nan 8.310 nan 0.000 0.518 525 T N 0.488 114.767 114.554 -0.458 0.000 3.075 525 T HA 0.194 4.491 4.350 -0.088 0.000 0.251 525 T C 0.203 174.585 174.700 -0.530 0.000 0.979 525 T CA 0.135 61.914 62.100 -0.535 0.000 1.033 525 T CB 0.297 68.668 68.868 -0.829 0.000 1.104 525 T HN 0.035 nan 8.240 nan 0.000 0.473 526 E N 1.948 121.729 120.200 -0.698 0.000 3.786 526 E HA 0.221 4.518 4.350 -0.088 0.000 0.215 526 E C -2.096 174.430 176.600 -0.124 0.000 1.188 526 E CA -1.666 54.494 56.400 -0.400 0.000 1.248 526 E CB 1.215 30.608 29.700 -0.512 0.000 1.260 526 E HN 0.318 nan 8.360 nan 0.000 0.426 527 P HA -0.065 nan 4.420 nan 0.000 0.233 527 P C 0.622 177.962 177.300 0.066 0.000 1.167 527 P CA 0.668 63.775 63.100 0.012 0.000 0.770 527 P CB 0.628 32.315 31.700 -0.022 0.000 0.837 528 Q N -0.774 119.062 119.800 0.059 0.000 2.201 528 Q HA 0.068 4.355 4.340 -0.088 0.000 0.217 528 Q C 0.019 176.081 176.000 0.102 0.000 0.860 528 Q CA -0.736 55.102 55.803 0.060 0.000 0.984 528 Q CB -0.535 28.216 28.738 0.022 0.000 1.095 528 Q HN 0.389 nan 8.270 nan 0.000 0.477 529 Y N 2.294 122.642 120.300 0.080 0.000 2.632 529 Y HA -0.051 4.448 4.550 -0.085 0.000 0.329 529 Y C -0.196 175.757 175.900 0.088 0.000 1.174 529 Y CA 0.510 58.689 58.100 0.132 0.000 1.469 529 Y CB 0.512 39.160 38.460 0.314 0.000 1.242 529 Y HN -0.038 nan 8.280 nan 0.000 0.540 530 Q N 8.489 127.858 119.800 -0.718 0.000 2.340 530 Q HA 0.342 4.629 4.340 -0.088 0.000 0.268 530 Q C -2.513 172.914 176.000 -0.954 0.000 1.031 530 Q CA -2.201 53.190 55.803 -0.688 0.000 0.804 530 Q CB 1.733 30.299 28.738 -0.287 0.000 1.286 530 Q HN 0.598 nan 8.270 nan 0.000 0.448 531 P HA 0.070 nan 4.420 nan 0.000 0.265 531 P C -0.048 177.168 177.300 -0.140 0.000 1.193 531 P CA 0.204 63.130 63.100 -0.289 0.000 0.765 531 P CB 0.785 32.451 31.700 -0.058 0.000 0.823 532 G N 1.604 110.385 108.800 -0.032 0.000 2.736 532 G HA2 0.151 4.058 3.960 -0.088 0.000 0.229 532 G HA3 0.151 4.058 3.960 -0.088 0.000 0.229 532 G C 0.768 175.675 174.900 0.010 0.000 1.380 532 G CA -0.254 44.840 45.100 -0.010 0.000 1.040 532 G HN 0.521 nan 8.290 nan 0.000 0.568 533 E N -0.715 119.489 120.200 0.008 0.000 2.110 533 E HA -0.124 4.173 4.350 -0.088 0.000 0.193 533 E C 1.410 178.014 176.600 0.007 0.000 0.988 533 E CA 1.799 58.201 56.400 0.003 0.000 0.804 533 E CB 0.051 29.748 29.700 -0.004 0.000 0.745 533 E HN 0.405 nan 8.360 nan 0.000 0.458 534 N N -0.923 117.789 118.700 0.019 0.000 2.360 534 N HA 0.193 4.880 4.740 -0.088 0.000 0.211 534 N C 0.118 175.659 175.510 0.052 0.000 1.147 534 N CA 0.104 53.164 53.050 0.018 0.000 0.866 534 N CB 1.008 39.496 38.487 0.002 0.000 1.206 534 N HN 0.103 nan 8.380 nan 0.000 0.478 535 L N 0.000 121.279 121.223 0.093 0.000 2.949 535 L HA 0.000 4.287 4.340 -0.088 0.000 0.249 535 L CA 0.000 54.937 54.840 0.162 0.000 0.813 535 L CB 0.000 42.154 42.059 0.159 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502