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 3os8_1_D DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDXX XXXXXXSMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTRHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PSYDLLLEML DAH 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.621 174.600 0.035 0.000 1.055 305 S CA 0.000 58.227 58.200 0.045 0.000 1.107 305 S CB 0.000 63.211 63.200 0.019 0.000 0.593 306 L N -2.621 118.633 121.223 0.051 0.000 1.998 306 L HA 0.661 5.000 4.340 -0.001 0.000 0.194 306 L C 1.991 178.881 176.870 0.034 0.000 1.198 306 L CA 0.098 54.958 54.840 0.033 0.000 1.134 306 L CB -0.990 41.085 42.059 0.026 0.000 2.366 306 L HN 0.272 nan 8.230 nan 0.000 0.504 307 A N 1.435 124.287 122.820 0.054 0.000 1.972 307 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 307 A C 2.162 179.754 177.584 0.014 0.000 1.169 307 A CA 1.775 53.831 52.037 0.031 0.000 0.635 307 A CB -0.785 18.239 19.000 0.040 0.000 0.810 307 A HN 0.478 nan 8.150 nan 0.000 0.446 308 L N 0.312 121.555 121.223 0.033 0.000 2.465 308 L HA -0.068 4.272 4.340 -0.001 0.000 0.224 308 L C 2.483 179.357 176.870 0.008 0.000 1.145 308 L CA 1.204 56.054 54.840 0.017 0.000 0.834 308 L CB -0.262 41.822 42.059 0.040 0.000 0.944 308 L HN 0.596 nan 8.230 nan 0.000 0.451 309 S N -1.023 114.682 115.700 0.008 0.000 2.517 309 S HA 0.157 4.626 4.470 -0.001 0.000 0.214 309 S C 0.814 175.407 174.600 -0.011 0.000 0.991 309 S CA -0.433 57.767 58.200 -0.000 0.000 0.906 309 S CB -0.166 63.037 63.200 0.004 0.000 0.789 309 S HN 0.186 nan 8.310 nan 0.000 0.513 310 L N 3.456 124.671 121.223 -0.013 0.000 2.485 310 L HA 0.200 4.540 4.340 -0.001 0.000 0.275 310 L C 1.168 178.014 176.870 -0.041 0.000 1.207 310 L CA -0.175 54.651 54.840 -0.023 0.000 0.855 310 L CB 0.319 42.365 42.059 -0.021 0.000 1.114 310 L HN 0.357 nan 8.230 nan 0.000 0.485 311 T N -0.548 113.973 114.554 -0.056 0.000 2.816 311 T HA 0.346 4.695 4.350 -0.001 0.000 0.282 311 T C 1.210 175.840 174.700 -0.117 0.000 0.993 311 T CA -0.236 61.806 62.100 -0.097 0.000 0.994 311 T CB 1.444 70.246 68.868 -0.110 0.000 1.025 311 T HN 0.637 nan 8.240 nan 0.000 0.529 312 A N 0.863 123.559 122.820 -0.206 0.000 1.917 312 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 312 A C 2.002 179.526 177.584 -0.099 0.000 1.182 312 A CA 1.983 53.909 52.037 -0.186 0.000 0.633 312 A CB -1.116 17.656 19.000 -0.381 0.000 0.819 312 A HN 0.899 nan 8.150 nan 0.000 0.448 313 D N -0.598 119.730 120.400 -0.120 0.000 2.097 313 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 313 D C 2.234 178.525 176.300 -0.014 0.000 0.984 313 D CA 1.455 55.442 54.000 -0.021 0.000 0.826 313 D CB -0.488 40.310 40.800 -0.003 0.000 0.973 313 D HN 0.635 nan 8.370 nan 0.000 0.460 314 Q N -0.372 119.410 119.800 -0.030 0.000 2.084 314 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 314 Q C 2.107 178.099 176.000 -0.014 0.000 0.978 314 Q CA 1.119 56.912 55.803 -0.017 0.000 0.844 314 Q CB -0.143 28.582 28.738 -0.021 0.000 0.898 314 Q HN 0.197 nan 8.270 nan 0.000 0.426 315 M N 0.096 119.682 119.600 -0.023 0.000 2.086 315 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 315 M C 1.907 178.201 176.300 -0.009 0.000 1.067 315 M CA 1.448 56.737 55.300 -0.020 0.000 1.116 315 M CB -0.184 32.400 32.600 -0.027 0.000 1.348 315 M HN -0.002 nan 8.290 nan 0.000 0.407 316 V N -0.553 119.360 119.914 -0.002 0.000 2.295 316 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 316 V C 2.544 178.647 176.094 0.015 0.000 1.049 316 V CA 2.058 64.363 62.300 0.008 0.000 1.024 316 V CB -1.254 30.583 31.823 0.022 0.000 0.648 316 V HN 0.728 nan 8.190 nan 0.000 0.447 317 S N 0.180 115.889 115.700 0.016 0.000 2.365 317 S HA -0.254 4.215 4.470 -0.001 0.000 0.225 317 S C 2.149 176.763 174.600 0.023 0.000 1.039 317 S CA 1.980 60.193 58.200 0.021 0.000 1.033 317 S CB -0.447 62.763 63.200 0.017 0.000 0.887 317 S HN 0.620 nan 8.310 nan 0.000 0.447 318 A N 1.465 124.293 122.820 0.013 0.000 1.908 318 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 318 A C 2.333 179.931 177.584 0.024 0.000 1.181 318 A CA 1.678 53.722 52.037 0.011 0.000 0.627 318 A CB -0.878 18.119 19.000 -0.005 0.000 0.818 318 A HN 0.603 nan 8.150 nan 0.000 0.445 319 L N -0.851 120.386 121.223 0.024 0.000 2.056 319 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 319 L C 2.584 179.507 176.870 0.088 0.000 1.078 319 L CA 0.959 55.834 54.840 0.058 0.000 0.749 319 L CB -0.560 41.518 42.059 0.031 0.000 0.901 319 L HN 0.375 nan 8.230 nan 0.000 0.433 320 L N -0.392 120.865 121.223 0.056 0.000 2.046 320 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 320 L C 2.140 179.057 176.870 0.078 0.000 1.077 320 L CA 1.094 55.971 54.840 0.062 0.000 0.747 320 L CB -0.611 41.478 42.059 0.049 0.000 0.896 320 L HN 0.265 nan 8.230 nan 0.000 0.432 321 D N 0.145 120.586 120.400 0.069 0.000 2.218 321 D HA -0.124 4.516 4.640 -0.001 0.000 0.204 321 D C 2.052 178.411 176.300 0.098 0.000 0.976 321 D CA 1.340 55.383 54.000 0.071 0.000 0.853 321 D CB 0.064 40.895 40.800 0.052 0.000 0.939 321 D HN 0.317 nan 8.370 nan 0.000 0.481 322 A N 0.413 123.313 122.820 0.132 0.000 2.178 322 A HA -0.026 4.293 4.320 -0.001 0.000 0.211 322 A C 0.913 178.691 177.584 0.323 0.000 1.157 322 A CA 0.054 52.216 52.037 0.209 0.000 0.780 322 A CB 0.033 19.136 19.000 0.172 0.000 0.828 322 A HN -0.075 nan 8.150 nan 0.000 0.476 323 E N 1.655 121.982 120.200 0.211 0.000 2.529 323 E HA 0.102 4.451 4.350 -0.001 0.000 0.259 323 E C -2.205 174.440 176.600 0.076 0.000 0.966 323 E CA -0.985 55.478 56.400 0.105 0.000 0.937 323 E CB 0.233 29.976 29.700 0.072 0.000 0.923 323 E HN 0.309 nan 8.360 nan 0.000 0.468 324 P HA 0.207 nan 4.420 nan 0.000 0.274 324 P C -2.334 174.915 177.300 -0.085 0.000 1.246 324 P CA -1.104 61.978 63.100 -0.030 0.000 0.795 324 P CB -0.277 31.386 31.700 -0.062 0.000 1.006 325 P HA 0.304 nan 4.420 nan 0.000 0.276 325 P C -0.429 176.800 177.300 -0.119 0.000 1.261 325 P CA -0.281 62.745 63.100 -0.125 0.000 0.800 325 P CB 0.692 32.304 31.700 -0.148 0.000 1.066 326 I N 1.121 121.662 120.570 -0.048 0.000 2.337 326 I HA 0.155 4.325 4.170 -0.001 0.000 0.291 326 I C 0.690 176.788 176.117 -0.031 0.000 1.046 326 I CA -0.449 60.821 61.300 -0.051 0.000 1.324 326 I CB 0.088 38.052 38.000 -0.060 0.000 1.409 326 I HN 0.063 nan 8.210 nan 0.000 0.494 327 L N 6.334 127.543 121.223 -0.024 0.000 2.421 327 L HA 0.333 4.673 4.340 -0.001 0.000 0.263 327 L C -0.610 176.288 176.870 0.046 0.000 1.122 327 L CA -0.650 54.230 54.840 0.067 0.000 0.804 327 L CB 0.426 42.534 42.059 0.082 0.000 1.150 327 L HN 0.373 nan 8.230 nan 0.000 0.457 328 Y N 0.093 120.408 120.300 0.025 0.000 2.334 328 Y HA 0.135 4.685 4.550 -0.001 0.000 0.328 328 Y C 0.751 176.671 175.900 0.035 0.000 1.130 328 Y CA -0.102 58.014 58.100 0.026 0.000 1.163 328 Y CB 1.761 40.233 38.460 0.020 0.000 1.207 328 Y HN 0.491 nan 8.280 nan 0.000 0.471 329 S N 2.776 118.564 115.700 0.147 0.000 2.516 329 S HA 0.037 4.506 4.470 -0.001 0.000 0.282 329 S C -0.080 174.590 174.600 0.117 0.000 1.286 329 S CA -0.804 57.459 58.200 0.105 0.000 1.066 329 S CB -0.203 63.036 63.200 0.064 0.000 0.884 329 S HN 0.660 nan 8.310 nan 0.000 0.491 330 E N 3.714 123.966 120.200 0.087 0.000 1.892 330 E HA 0.422 4.772 4.350 -0.001 0.000 0.271 330 E C 0.192 176.818 176.600 0.044 0.000 1.146 330 E CA -0.420 56.020 56.400 0.067 0.000 1.096 330 E CB -0.684 29.049 29.700 0.055 0.000 1.155 330 E HN 0.978 nan 8.360 nan 0.000 0.458 331 Y N -0.602 119.724 120.300 0.044 0.000 4.171 331 Y HA 0.003 4.553 4.550 -0.001 0.000 0.341 331 Y C 0.606 176.522 175.900 0.027 0.000 0.828 331 Y CA 0.510 58.627 58.100 0.029 0.000 1.238 331 Y CB -2.132 36.339 38.460 0.018 0.000 0.770 331 Y HN 0.922 nan 8.280 nan 0.000 0.396 342 M N 2.452 122.028 119.600 -0.039 0.000 2.106 342 M HA 0.108 4.587 4.480 -0.001 0.000 0.259 342 M C 1.993 178.257 176.300 -0.061 0.000 1.068 342 M CA 2.079 57.334 55.300 -0.075 0.000 1.100 342 M CB -0.760 31.802 32.600 -0.063 0.000 1.351 342 M HN 0.402 nan 8.290 nan 0.000 0.404 343 M N -0.477 119.116 119.600 -0.011 0.000 2.159 343 M HA -0.032 4.448 4.480 -0.001 0.000 0.263 343 M C 2.288 178.589 176.300 0.003 0.000 1.063 343 M CA 1.680 56.988 55.300 0.013 0.000 1.110 343 M CB -2.205 30.415 32.600 0.034 0.000 1.374 343 M HN 0.512 nan 8.290 nan 0.000 0.411 344 G N 0.122 108.918 108.800 -0.007 0.000 2.440 344 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.218 344 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.218 344 G C 1.699 176.593 174.900 -0.010 0.000 1.154 344 G CA 0.493 45.590 45.100 -0.005 0.000 0.767 344 G HN 0.392 nan 8.290 nan 0.000 0.552 345 L N -0.212 120.991 121.223 -0.033 0.000 2.095 345 L HA 0.102 4.442 4.340 -0.001 0.000 0.204 345 L C 2.926 179.774 176.870 -0.036 0.000 1.080 345 L CA 0.363 55.178 54.840 -0.042 0.000 0.759 345 L CB -0.416 41.593 42.059 -0.084 0.000 0.914 345 L HN 0.183 nan 8.230 nan 0.000 0.439 346 L N -0.615 120.575 121.223 -0.057 0.000 2.042 346 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 346 L C 2.642 179.545 176.870 0.055 0.000 1.076 346 L CA 1.575 56.412 54.840 -0.005 0.000 0.749 346 L CB -1.002 41.059 42.059 0.002 0.000 0.893 346 L HN 0.290 nan 8.230 nan 0.000 0.432 347 T N -0.578 114.002 114.554 0.045 0.000 2.684 347 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 347 T C 1.761 176.488 174.700 0.045 0.000 1.036 347 T CA 1.823 63.954 62.100 0.051 0.000 1.148 347 T CB -0.452 68.434 68.868 0.032 0.000 0.863 347 T HN 0.419 nan 8.240 nan 0.000 0.436 348 N N 0.719 119.439 118.700 0.034 0.000 2.120 348 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 348 N C 2.045 177.589 175.510 0.056 0.000 1.024 348 N CA 1.138 54.210 53.050 0.037 0.000 0.852 348 N CB -0.187 38.318 38.487 0.030 0.000 1.003 348 N HN 0.243 nan 8.380 nan 0.000 0.424 349 L N 1.328 122.590 121.223 0.065 0.000 2.044 349 L HA 0.098 4.437 4.340 -0.001 0.000 0.205 349 L C 2.507 179.442 176.870 0.108 0.000 1.075 349 L CA 1.742 56.635 54.840 0.088 0.000 0.747 349 L CB -0.942 41.171 42.059 0.090 0.000 0.903 349 L HN 0.193 nan 8.230 nan 0.000 0.435 350 A N -0.698 122.193 122.820 0.119 0.000 1.902 350 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 350 A C 1.988 179.637 177.584 0.108 0.000 1.181 350 A CA 1.904 54.033 52.037 0.153 0.000 0.623 350 A CB -0.892 18.234 19.000 0.211 0.000 0.818 350 A HN 0.526 nan 8.150 nan 0.000 0.443 351 D N -0.471 119.969 120.400 0.066 0.000 2.104 351 D HA -0.148 4.492 4.640 -0.001 0.000 0.194 351 D C 2.179 178.505 176.300 0.044 0.000 0.994 351 D CA 1.331 55.349 54.000 0.029 0.000 0.830 351 D CB -0.313 40.497 40.800 0.016 0.000 0.959 351 D HN 0.462 nan 8.370 nan 0.000 0.452 352 R N 0.380 120.924 120.500 0.074 0.000 2.115 352 R HA -0.007 4.333 4.340 -0.001 0.000 0.226 352 R C 2.182 178.582 176.300 0.167 0.000 1.100 352 R CA 0.684 56.844 56.100 0.100 0.000 0.980 352 R CB 0.006 30.379 30.300 0.121 0.000 0.875 352 R HN 0.310 nan 8.270 nan 0.000 0.445 353 E N 0.550 120.851 120.200 0.169 0.000 2.150 353 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 353 E C 1.844 178.552 176.600 0.179 0.000 0.985 353 E CA 0.633 57.154 56.400 0.201 0.000 0.814 353 E CB -0.016 29.775 29.700 0.151 0.000 0.752 353 E HN 0.084 nan 8.360 nan 0.000 0.466 354 L N 0.867 122.164 121.223 0.123 0.000 2.042 354 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 354 L C 2.196 179.107 176.870 0.070 0.000 1.076 354 L CA 1.451 56.345 54.840 0.091 0.000 0.749 354 L CB -0.390 41.678 42.059 0.014 0.000 0.893 354 L HN -0.052 nan 8.230 nan 0.000 0.432 355 V N -0.540 119.386 119.914 0.019 0.000 2.332 355 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 355 V C 2.557 178.619 176.094 -0.054 0.000 1.055 355 V CA 2.056 64.322 62.300 -0.056 0.000 1.038 355 V CB -1.119 30.614 31.823 -0.149 0.000 0.651 355 V HN 0.561 nan 8.190 nan 0.000 0.450 356 H N -1.117 117.999 119.070 0.077 0.000 2.389 356 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 356 H C 2.243 177.660 175.328 0.148 0.000 1.081 356 H CA 1.872 57.979 56.048 0.098 0.000 1.345 356 H CB -0.100 29.709 29.762 0.079 0.000 1.393 356 H HN 0.378 nan 8.280 nan 0.000 0.520 357 M N 0.347 120.101 119.600 0.257 0.000 2.086 357 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 357 M C 1.976 178.462 176.300 0.310 0.000 1.067 357 M CA 1.380 56.856 55.300 0.295 0.000 1.116 357 M CB -0.069 32.665 32.600 0.223 0.000 1.348 357 M HN 0.061 nan 8.290 nan 0.000 0.407 358 I N 1.487 122.161 120.570 0.173 0.000 2.151 358 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 358 I C 2.122 178.289 176.117 0.084 0.000 1.080 358 I CA 1.577 62.939 61.300 0.103 0.000 1.339 358 I CB -0.947 37.090 38.000 0.061 0.000 1.039 358 I HN 0.406 nan 8.210 nan 0.000 0.409 359 N N -1.145 117.622 118.700 0.112 0.000 2.270 359 N HA -0.211 4.528 4.740 -0.001 0.000 0.181 359 N C 1.746 177.327 175.510 0.119 0.000 1.016 359 N CA 1.110 54.219 53.050 0.098 0.000 0.870 359 N CB -0.370 38.175 38.487 0.098 0.000 0.979 359 N HN 0.524 nan 8.380 nan 0.000 0.431 360 W N 2.545 123.848 121.300 0.005 0.000 2.355 360 W HA -0.106 4.553 4.660 -0.000 0.000 0.309 360 W C 2.351 178.803 176.519 -0.111 0.000 1.206 360 W CA 2.134 59.460 57.345 -0.031 0.000 1.284 360 W CB -0.481 28.964 29.460 -0.025 0.000 1.145 360 W HN 0.023 nan 8.180 nan 0.000 0.502 361 A N 0.785 123.327 122.820 -0.463 0.000 1.908 361 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 361 A C 1.911 179.024 177.584 -0.785 0.000 1.181 361 A CA 2.151 53.537 52.037 -1.086 0.000 0.627 361 A CB -0.853 17.630 19.000 -0.863 0.000 0.818 361 A HN 0.393 nan 8.150 nan 0.000 0.445 362 K N -0.708 119.537 120.400 -0.258 0.000 2.442 362 K HA -0.048 4.271 4.320 -0.001 0.000 0.198 362 K C 1.797 178.366 176.600 -0.051 0.000 1.044 362 K CA 1.004 57.305 56.287 0.023 0.000 0.948 362 K CB -0.065 32.474 32.500 0.066 0.000 0.762 362 K HN 0.432 nan 8.250 nan 0.000 0.472 363 R N -0.022 120.357 120.500 -0.203 0.000 2.334 363 R HA 0.115 4.455 4.340 -0.001 0.000 0.212 363 R C -0.171 175.989 176.300 -0.234 0.000 0.897 363 R CA -0.100 55.903 56.100 -0.161 0.000 1.056 363 R CB 0.597 30.836 30.300 -0.102 0.000 1.046 363 R HN -0.091 nan 8.270 nan 0.000 0.513 364 V N 4.338 123.996 119.914 -0.425 0.000 2.485 364 V HA 0.063 4.183 4.120 -0.001 0.000 0.287 364 V C -2.065 173.957 176.094 -0.120 0.000 1.022 364 V CA -1.357 60.721 62.300 -0.369 0.000 1.067 364 V CB 0.613 32.072 31.823 -0.607 0.000 0.967 364 V HN -0.016 nan 8.190 nan 0.000 0.479 365 P HA 0.180 nan 4.420 nan 0.000 0.262 365 P C 1.011 178.330 177.300 0.031 0.000 1.182 365 P CA 1.463 64.557 63.100 -0.010 0.000 0.761 365 P CB 0.535 32.223 31.700 -0.021 0.000 0.795 366 G N 2.367 111.225 108.800 0.097 0.000 2.241 366 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.244 366 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.244 366 G C 0.852 175.897 174.900 0.242 0.000 0.998 366 G CA 0.198 45.422 45.100 0.206 0.000 0.621 366 G HN 0.493 nan 8.290 nan 0.000 0.519 367 F N 2.107 122.060 119.950 0.006 0.000 2.146 367 F HA 0.080 4.606 4.527 -0.001 0.000 0.298 367 F C 2.645 178.448 175.800 0.005 0.000 1.096 367 F CA 2.636 60.627 58.000 -0.015 0.000 1.275 367 F CB -0.120 38.810 39.000 -0.117 0.000 1.008 367 F HN 0.466 nan 8.300 nan 0.000 0.480 368 V N -2.760 117.182 119.914 0.046 0.000 3.510 368 V HA -0.053 4.067 4.120 -0.001 0.000 0.270 368 V C 1.333 177.375 176.094 -0.086 0.000 1.201 368 V CA 1.449 63.719 62.300 -0.049 0.000 1.166 368 V CB -0.850 30.988 31.823 0.023 0.000 0.825 368 V HN 0.137 nan 8.190 nan 0.000 0.484 369 D N 1.013 121.376 120.400 -0.062 0.000 2.312 369 D HA 0.142 4.782 4.640 -0.001 0.000 0.211 369 D C 0.918 177.111 176.300 -0.178 0.000 0.964 369 D CA 0.623 54.542 54.000 -0.135 0.000 0.877 369 D CB 0.005 40.677 40.800 -0.214 0.000 0.924 369 D HN 0.466 nan 8.370 nan 0.000 0.515 370 L N 0.767 121.890 121.223 -0.168 0.000 2.439 370 L HA 0.178 4.518 4.340 -0.001 0.000 0.261 370 L C 1.231 177.998 176.870 -0.172 0.000 1.153 370 L CA -0.681 54.062 54.840 -0.162 0.000 0.808 370 L CB 0.614 42.551 42.059 -0.203 0.000 1.126 370 L HN -0.067 nan 8.230 nan 0.000 0.460 371 T N -1.635 112.841 114.554 -0.131 0.000 2.855 371 T HA 0.135 4.484 4.350 -0.001 0.000 0.314 371 T C 1.332 175.965 174.700 -0.111 0.000 1.077 371 T CA 0.152 62.192 62.100 -0.100 0.000 1.095 371 T CB 0.959 69.786 68.868 -0.068 0.000 0.987 371 T HN 0.749 nan 8.240 nan 0.000 0.546 372 R N 0.501 120.959 120.500 -0.071 0.000 2.105 372 R HA -0.143 4.196 4.340 -0.001 0.000 0.239 372 R C 2.432 178.698 176.300 -0.057 0.000 1.135 372 R CA 2.368 58.426 56.100 -0.071 0.000 0.967 372 R CB -2.200 nan 30.300 nan 0.000 0.861 372 R HN 1.001 nan 8.270 nan 0.000 0.442 373 H N 0.711 119.730 119.070 -0.084 0.000 2.353 373 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 373 H C 0.904 176.194 175.328 -0.064 0.000 1.090 373 H CA 1.780 57.815 56.048 -0.022 0.000 1.327 373 H CB -0.082 29.683 29.762 0.005 0.000 1.383 373 H HN 0.467 nan 8.280 nan 0.000 0.508 374 D N 0.580 120.891 120.400 -0.148 0.000 2.144 374 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 374 D C 2.425 178.661 176.300 -0.107 0.000 0.978 374 D CA 0.695 54.517 54.000 -0.297 0.000 0.833 374 D CB -0.152 40.423 40.800 -0.374 0.000 0.961 374 D HN 0.568 nan 8.370 nan 0.000 0.470 375 Q N 0.190 119.870 119.800 -0.200 0.000 2.084 375 Q HA -0.095 4.245 4.340 -0.001 0.000 0.202 375 Q C 2.353 178.395 176.000 0.070 0.000 0.978 375 Q CA 0.886 56.551 55.803 -0.230 0.000 0.844 375 Q CB 0.036 28.536 28.738 -0.396 0.000 0.898 375 Q HN 0.155 nan 8.270 nan 0.000 0.426 376 V N 0.196 120.070 119.914 -0.066 0.000 2.407 376 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 376 V C 2.093 178.197 176.094 0.017 0.000 1.055 376 V CA 2.203 64.433 62.300 -0.117 0.000 1.049 376 V CB -0.624 30.909 31.823 -0.482 0.000 0.662 376 V HN 0.420 nan 8.190 nan 0.000 0.455 377 H N -0.002 119.041 119.070 -0.044 0.000 2.357 377 H HA -0.082 4.474 4.556 -0.001 0.000 0.301 377 H C 2.046 177.511 175.328 0.228 0.000 1.082 377 H CA 1.783 57.895 56.048 0.107 0.000 1.342 377 H CB -0.196 29.612 29.762 0.076 0.000 1.389 377 H HN 0.309 nan 8.280 nan 0.000 0.511 378 L N -0.357 121.012 121.223 0.242 0.000 2.012 378 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 378 L C 2.534 179.508 176.870 0.174 0.000 1.073 378 L CA 1.287 56.260 54.840 0.222 0.000 0.748 378 L CB -0.487 41.816 42.059 0.407 0.000 0.891 378 L HN 0.316 nan 8.230 nan 0.000 0.431 379 L N -0.579 120.777 121.223 0.221 0.000 2.093 379 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 379 L C 2.613 179.618 176.870 0.226 0.000 1.085 379 L CA 1.122 56.088 54.840 0.209 0.000 0.755 379 L CB -0.393 41.779 42.059 0.187 0.000 0.904 379 L HN 0.308 nan 8.230 nan 0.000 0.435 380 E N -0.482 119.815 120.200 0.162 0.000 2.058 380 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 380 E C 2.269 179.036 176.600 0.278 0.000 0.997 380 E CA 1.874 58.398 56.400 0.206 0.000 0.801 380 E CB -0.004 29.793 29.700 0.161 0.000 0.746 380 E HN 0.570 nan 8.360 nan 0.000 0.450 381 C N -0.242 119.110 119.300 0.087 0.000 2.450 381 C HA 0.087 4.547 4.460 -0.001 0.000 0.279 381 C C 2.586 177.606 174.990 0.051 0.000 1.335 381 C CA 0.698 59.738 59.018 0.037 0.000 1.749 381 C CB -0.561 27.118 27.740 -0.101 0.000 1.963 381 C HN 0.507 nan 8.230 nan 0.000 0.501 382 A N 0.762 123.641 122.820 0.098 0.000 2.115 382 A HA 0.030 4.350 4.320 -0.001 0.000 0.211 382 A C 1.968 179.577 177.584 0.041 0.000 1.169 382 A CA 0.495 52.566 52.037 0.058 0.000 0.787 382 A CB -0.717 18.343 19.000 0.100 0.000 0.858 382 A HN 0.828 nan 8.150 nan 0.000 0.474 383 W N 0.159 121.486 121.300 0.044 0.000 2.304 383 W HA -0.266 4.394 4.660 -0.001 0.000 0.315 383 W C 1.241 177.780 176.519 0.033 0.000 1.233 383 W CA 1.618 58.992 57.345 0.047 0.000 1.261 383 W CB -1.205 28.287 29.460 0.052 0.000 1.150 383 W HN 0.295 nan 8.180 nan 0.000 0.494 384 L N 1.866 122.384 121.223 -1.175 0.000 2.156 384 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 384 L C 2.607 179.206 176.870 -0.452 0.000 1.095 384 L CA 2.022 56.207 54.840 -1.093 0.000 0.770 384 L CB -0.876 40.383 42.059 -1.333 0.000 0.914 384 L HN 0.007 nan 8.230 nan 0.000 0.439 385 E N -0.432 119.576 120.200 -0.321 0.000 2.077 385 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 385 E C 2.241 178.774 176.600 -0.111 0.000 0.989 385 E CA 1.614 57.908 56.400 -0.175 0.000 0.800 385 E CB -0.171 29.460 29.700 -0.116 0.000 0.746 385 E HN 0.545 nan 8.360 nan 0.000 0.452 386 I N 0.965 121.484 120.570 -0.085 0.000 2.252 386 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 386 I C 2.314 178.390 176.117 -0.068 0.000 1.102 386 I CA 0.838 62.093 61.300 -0.076 0.000 1.385 386 I CB -0.133 37.839 38.000 -0.047 0.000 1.064 386 I HN 0.107 nan 8.210 nan 0.000 0.414 387 L N -0.305 120.892 121.223 -0.044 0.000 2.017 387 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 387 L C 2.662 179.507 176.870 -0.041 0.000 1.073 387 L CA 1.596 56.430 54.840 -0.010 0.000 0.745 387 L CB -0.430 41.651 42.059 0.036 0.000 0.894 387 L HN 0.274 nan 8.230 nan 0.000 0.432 388 M N -0.816 118.730 119.600 -0.090 0.000 2.117 388 M HA -0.246 4.233 4.480 -0.001 0.000 0.262 388 M C 2.349 178.604 176.300 -0.076 0.000 1.065 388 M CA 1.766 56.999 55.300 -0.112 0.000 1.114 388 M CB -0.243 32.267 32.600 -0.150 0.000 1.361 388 M HN 0.241 nan 8.290 nan 0.000 0.408 389 I N -0.018 120.549 120.570 -0.005 0.000 2.439 389 I HA -0.146 4.024 4.170 -0.001 0.000 0.251 389 I C 2.201 178.475 176.117 0.262 0.000 1.139 389 I CA 1.116 62.496 61.300 0.134 0.000 1.438 389 I CB -0.301 37.820 38.000 0.202 0.000 1.085 389 I HN 0.274 nan 8.210 nan 0.000 0.427 390 G N 1.061 109.969 108.800 0.180 0.000 2.421 390 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.216 390 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.216 390 G C 1.552 176.490 174.900 0.064 0.000 1.171 390 G CA 0.913 46.132 45.100 0.199 0.000 0.775 390 G HN 0.388 nan 8.290 nan 0.000 0.543 391 L N 0.840 122.031 121.223 -0.053 0.000 2.017 391 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 391 L C 2.886 179.620 176.870 -0.227 0.000 1.073 391 L CA 1.545 56.262 54.840 -0.205 0.000 0.745 391 L CB -0.668 41.191 42.059 -0.332 0.000 0.894 391 L HN 0.075 nan 8.230 nan 0.000 0.432 392 V N -0.535 119.267 119.914 -0.186 0.000 2.332 392 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 392 V C 2.222 178.251 176.094 -0.109 0.000 1.055 392 V CA 2.276 64.430 62.300 -0.242 0.000 1.038 392 V CB -0.965 30.629 31.823 -0.382 0.000 0.651 392 V HN 0.783 nan 8.190 nan 0.000 0.450 393 W N 1.184 122.383 121.300 -0.169 0.000 2.358 393 W HA -0.182 4.478 4.660 -0.000 0.000 0.303 393 W C 2.543 178.920 176.519 -0.238 0.000 1.208 393 W CA 1.574 58.775 57.345 -0.240 0.000 1.274 393 W CB -0.229 28.705 29.460 -0.875 0.000 1.138 393 W HN 0.176 nan 8.180 nan 0.000 0.515 394 R N 0.154 120.488 120.500 -0.277 0.000 2.152 394 R HA -0.095 4.245 4.340 -0.001 0.000 0.232 394 R C 2.131 178.280 176.300 -0.252 0.000 1.117 394 R CA 1.698 57.602 56.100 -0.327 0.000 0.981 394 R CB -0.505 29.675 30.300 -0.199 0.000 0.870 394 R HN 0.044 nan 8.270 nan 0.000 0.451 395 S N 0.594 116.159 115.700 -0.225 0.000 2.575 395 S HA 0.051 4.520 4.470 -0.001 0.000 0.215 395 S C 1.529 176.071 174.600 -0.097 0.000 0.966 395 S CA -0.023 58.094 58.200 -0.137 0.000 0.911 395 S CB 0.176 63.234 63.200 -0.236 0.000 0.780 395 S HN 0.242 nan 8.310 nan 0.000 0.514 396 M N 2.189 121.668 119.600 -0.202 0.000 2.082 396 M HA -0.165 4.315 4.480 -0.001 0.000 0.258 396 M C 1.862 178.043 176.300 -0.199 0.000 1.069 396 M CA 1.588 56.775 55.300 -0.189 0.000 1.102 396 M CB -0.091 32.344 32.600 -0.275 0.000 1.336 396 M HN 0.218 nan 8.290 nan 0.000 0.404 397 E N -0.940 119.080 120.200 -0.300 0.000 2.403 397 E HA -0.058 4.292 4.350 -0.001 0.000 0.187 397 E C -0.630 175.628 176.600 -0.571 0.000 1.073 397 E CA 0.361 56.517 56.400 -0.408 0.000 0.888 397 E CB -0.393 29.018 29.700 -0.481 0.000 1.035 397 E HN 0.612 nan 8.360 nan 0.000 0.471 398 H N 1.314 120.301 119.070 -0.138 0.000 2.380 398 H HA 0.325 4.880 4.556 -0.001 0.000 0.231 398 H C -2.479 172.799 175.328 -0.083 0.000 1.415 398 H CA -1.968 54.018 56.048 -0.103 0.000 1.433 398 H CB 0.861 30.557 29.762 -0.111 0.000 1.544 398 H HN 0.087 nan 8.280 nan 0.000 0.503 399 P HA -0.004 nan 4.420 nan 0.000 0.262 399 P C 1.226 178.537 177.300 0.019 0.000 1.182 399 P CA 1.231 64.326 63.100 -0.008 0.000 0.761 399 P CB 0.629 32.316 31.700 -0.022 0.000 0.795 400 G N 1.711 110.523 108.800 0.020 0.000 2.179 400 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.260 400 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.260 400 G C -0.046 174.902 174.900 0.081 0.000 0.977 400 G CA 0.033 45.161 45.100 0.047 0.000 0.641 400 G HN 0.569 nan 8.290 nan 0.000 0.533 401 K N -0.497 119.937 120.400 0.057 0.000 2.426 401 K HA 0.721 5.040 4.320 -0.001 0.000 0.251 401 K C -0.576 175.992 176.600 -0.054 0.000 0.941 401 K CA -0.925 55.397 56.287 0.059 0.000 0.808 401 K CB 2.222 34.746 32.500 0.039 0.000 1.265 401 K HN 0.078 nan 8.250 nan 0.000 0.432 402 L N 3.061 124.225 121.223 -0.098 0.000 2.287 402 L HA 0.402 4.741 4.340 -0.001 0.000 0.287 402 L C -0.370 176.300 176.870 -0.333 0.000 1.022 402 L CA -0.753 53.859 54.840 -0.380 0.000 0.814 402 L CB 1.180 42.769 42.059 -0.783 0.000 1.217 402 L HN 0.434 nan 8.230 nan 0.000 0.420 403 L N 3.506 124.494 121.223 -0.392 0.000 2.389 403 L HA 0.209 4.548 4.340 -0.001 0.000 0.265 403 L C 0.612 177.307 176.870 -0.291 0.000 1.167 403 L CA -0.083 54.565 54.840 -0.319 0.000 1.045 403 L CB -0.041 41.782 42.059 -0.393 0.000 1.351 403 L HN 0.527 nan 8.230 nan 0.000 0.419 404 F N 2.573 122.437 119.950 -0.144 0.000 2.161 404 F HA -0.032 4.495 4.527 -0.001 0.000 0.300 404 F C 1.462 177.190 175.800 -0.120 0.000 1.089 404 F CA 1.161 59.096 58.000 -0.109 0.000 1.282 404 F CB -0.141 38.820 39.000 -0.065 0.000 1.010 404 F HN 0.521 nan 8.300 nan 0.000 0.485 405 A N -1.907 120.923 122.820 0.017 0.000 2.610 405 A HA 0.505 4.824 4.320 -0.001 0.000 0.291 405 A C -2.125 175.319 177.584 -0.233 0.000 1.086 405 A CA -1.037 50.915 52.037 -0.142 0.000 0.677 405 A CB 0.278 19.212 19.000 -0.110 0.000 1.278 405 A HN -0.181 nan 8.150 nan 0.000 0.414 406 P HA -0.122 nan 4.420 nan 0.000 0.219 406 P C 0.630 177.829 177.300 -0.170 0.000 1.146 406 P CA 1.842 64.725 63.100 -0.361 0.000 0.808 406 P CB 0.056 31.390 31.700 -0.610 0.000 0.779 407 N N -1.422 117.210 118.700 -0.113 0.000 2.214 407 N HA 0.096 4.836 4.740 -0.001 0.000 0.214 407 N C -0.154 175.369 175.510 0.021 0.000 1.132 407 N CA -0.041 53.032 53.050 0.037 0.000 0.856 407 N CB -0.141 38.451 38.487 0.175 0.000 1.020 407 N HN 0.056 nan 8.380 nan 0.000 0.509 408 L N 0.932 122.151 121.223 -0.006 0.000 2.480 408 L HA 0.482 4.822 4.340 -0.001 0.000 0.253 408 L C -1.677 175.238 176.870 0.075 0.000 1.324 408 L CA -0.814 54.051 54.840 0.042 0.000 0.916 408 L CB 0.930 43.026 42.059 0.060 0.000 1.160 408 L HN 0.085 nan 8.230 nan 0.000 0.503 409 L N 3.656 124.898 121.223 0.031 0.000 2.280 409 L HA 0.651 4.990 4.340 -0.001 0.000 0.287 409 L C -1.363 175.561 176.870 0.091 0.000 1.023 409 L CA -0.102 54.743 54.840 0.007 0.000 0.819 409 L CB 1.190 43.186 42.059 -0.106 0.000 1.212 409 L HN 0.358 nan 8.230 nan 0.000 0.420 410 L N 4.203 125.548 121.223 0.204 0.000 2.334 410 L HA 0.569 4.908 4.340 -0.001 0.000 0.276 410 L C -0.570 176.485 176.870 0.308 0.000 1.014 410 L CA -1.005 54.007 54.840 0.286 0.000 0.815 410 L CB 1.859 44.220 42.059 0.503 0.000 1.268 410 L HN 0.628 nan 8.230 nan 0.000 0.428 411 D N 1.176 121.683 120.400 0.178 0.000 2.487 411 D HA 0.165 4.805 4.640 -0.001 0.000 0.262 411 D C 0.847 177.152 176.300 0.008 0.000 1.130 411 D CA -0.775 53.310 54.000 0.141 0.000 1.038 411 D CB 0.991 41.823 40.800 0.054 0.000 1.142 411 D HN 0.433 nan 8.370 nan 0.000 0.575 412 R N -0.258 120.240 120.500 -0.004 0.000 2.105 412 R HA -0.156 4.183 4.340 -0.001 0.000 0.239 412 R C 1.250 177.350 176.300 -0.334 0.000 1.135 412 R CA 1.364 57.345 56.100 -0.199 0.000 0.967 412 R CB -0.143 30.139 30.300 -0.030 0.000 0.861 412 R HN 0.402 nan 8.270 nan 0.000 0.442 413 N N 0.543 119.131 118.700 -0.187 0.000 2.250 413 N HA -0.119 4.621 4.740 -0.001 0.000 0.181 413 N C 1.522 176.924 175.510 -0.180 0.000 1.017 413 N CA 1.170 54.126 53.050 -0.156 0.000 0.866 413 N CB -0.067 38.369 38.487 -0.084 0.000 0.985 413 N HN 0.400 nan 8.380 nan 0.000 0.429 414 Q N -0.332 119.363 119.800 -0.174 0.000 2.364 414 Q HA 0.036 4.376 4.340 -0.001 0.000 0.207 414 Q C 1.695 177.538 176.000 -0.262 0.000 0.970 414 Q CA 1.059 56.771 55.803 -0.151 0.000 0.888 414 Q CB -0.094 28.600 28.738 -0.074 0.000 0.951 414 Q HN 0.301 nan 8.270 nan 0.000 0.469 415 G N -0.082 108.389 108.800 -0.549 0.000 2.985 415 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.209 415 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.209 415 G C 1.404 176.031 174.900 -0.455 0.000 1.165 415 G CA 0.624 45.194 45.100 -0.883 0.000 0.776 415 G HN 0.341 nan 8.290 nan 0.000 0.541 416 K N -0.428 119.800 120.400 -0.287 0.000 2.242 416 K HA 0.150 4.469 4.320 -0.001 0.000 0.200 416 K C 2.217 178.756 176.600 -0.101 0.000 1.050 416 K CA 0.967 57.158 56.287 -0.160 0.000 0.981 416 K CB -1.037 31.390 32.500 -0.123 0.000 0.795 416 K HN 0.304 nan 8.250 nan 0.000 0.477 417 C N 1.039 120.279 119.300 -0.100 0.000 2.411 417 C HA -0.011 4.449 4.460 -0.001 0.000 0.279 417 C C 1.211 176.177 174.990 -0.040 0.000 1.288 417 C CA 0.363 59.345 59.018 -0.060 0.000 1.764 417 C CB -0.849 26.857 27.740 -0.057 0.000 1.974 417 C HN 0.450 nan 8.230 nan 0.000 0.498 418 V N 1.356 121.239 119.914 -0.052 0.000 2.377 418 V HA 0.387 4.506 4.120 -0.001 0.000 0.254 418 V C 1.229 177.328 176.094 0.008 0.000 1.060 418 V CA 0.517 62.810 62.300 -0.012 0.000 1.068 418 V CB -1.490 30.327 31.823 -0.011 0.000 1.113 418 V HN 0.675 nan 8.190 nan 0.000 0.484 419 E N 5.092 125.320 120.200 0.046 0.000 2.358 419 E HA -0.315 4.035 4.350 -0.001 0.000 0.250 419 E C 1.897 178.536 176.600 0.065 0.000 0.987 419 E CA 2.189 58.629 56.400 0.067 0.000 1.029 419 E CB -1.272 28.494 29.700 0.109 0.000 0.979 419 E HN 1.166 nan 8.360 nan 0.000 0.533 420 G N -1.393 107.491 108.800 0.139 0.000 3.434 420 G HA2 0.400 4.359 3.960 -0.001 0.000 0.258 420 G HA3 0.400 4.359 3.960 -0.001 0.000 0.258 420 G C 1.208 176.005 174.900 -0.171 0.000 1.128 420 G CA 0.525 45.666 45.100 0.069 0.000 0.792 420 G HN 0.388 nan 8.290 nan 0.000 0.539 421 M N 0.279 119.757 119.600 -0.203 0.000 2.509 421 M HA 0.056 4.535 4.480 -0.001 0.000 0.250 421 M C 2.220 178.525 176.300 0.007 0.000 1.132 421 M CA 0.290 55.471 55.300 -0.198 0.000 1.080 421 M CB 0.355 32.889 32.600 -0.110 0.000 1.408 421 M HN 0.118 nan 8.290 nan 0.000 0.484 422 V N 0.431 120.342 119.914 -0.006 0.000 2.324 422 V HA -0.270 3.849 4.120 -0.001 0.000 0.250 422 V C 1.971 178.113 176.094 0.081 0.000 1.060 422 V CA 1.946 64.256 62.300 0.016 0.000 1.042 422 V CB -0.954 30.850 31.823 -0.030 0.000 0.650 422 V HN 0.505 nan 8.190 nan 0.000 0.450 423 E N -0.030 120.198 120.200 0.047 0.000 2.072 423 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 423 E C 2.209 178.853 176.600 0.072 0.000 0.985 423 E CA 1.484 57.920 56.400 0.059 0.000 0.801 423 E CB -0.197 29.529 29.700 0.043 0.000 0.750 423 E HN 0.595 nan 8.360 nan 0.000 0.452 424 I N 0.244 120.839 120.570 0.042 0.000 2.315 424 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 424 I C 2.146 178.294 176.117 0.053 0.000 1.117 424 I CA 0.733 62.043 61.300 0.016 0.000 1.404 424 I CB -0.195 37.779 38.000 -0.043 0.000 1.071 424 I HN 0.071 nan 8.210 nan 0.000 0.419 425 F N 1.950 121.886 119.950 -0.023 0.000 2.091 425 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 425 F C 2.243 178.037 175.800 -0.010 0.000 1.103 425 F CA 2.020 60.020 58.000 -0.000 0.000 1.228 425 F CB -0.249 38.761 39.000 0.016 0.000 0.984 425 F HN 0.105 nan 8.300 nan 0.000 0.477 426 D N -0.272 120.273 120.400 0.243 0.000 2.117 426 D HA -0.206 4.433 4.640 -0.001 0.000 0.197 426 D C 2.385 178.736 176.300 0.086 0.000 0.987 426 D CA 1.589 55.678 54.000 0.148 0.000 0.829 426 D CB -0.375 40.492 40.800 0.111 0.000 0.961 426 D HN 0.312 nan 8.370 nan 0.000 0.460 427 M N -0.108 119.547 119.600 0.091 0.000 2.117 427 M HA -0.130 4.350 4.480 -0.001 0.000 0.262 427 M C 2.325 178.673 176.300 0.080 0.000 1.065 427 M CA 1.024 56.413 55.300 0.148 0.000 1.114 427 M CB -0.262 32.420 32.600 0.136 0.000 1.361 427 M HN 0.009 nan 8.290 nan 0.000 0.408 428 L N 0.041 121.226 121.223 -0.062 0.000 2.017 428 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 428 L C 2.417 179.177 176.870 -0.184 0.000 1.073 428 L CA 1.203 55.934 54.840 -0.181 0.000 0.745 428 L CB -0.660 41.207 42.059 -0.319 0.000 0.894 428 L HN 0.312 nan 8.230 nan 0.000 0.432 429 L N -0.433 120.705 121.223 -0.142 0.000 2.042 429 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 429 L C 2.840 179.666 176.870 -0.073 0.000 1.076 429 L CA 1.301 56.083 54.840 -0.098 0.000 0.749 429 L CB -0.677 41.380 42.059 -0.002 0.000 0.893 429 L HN 0.280 nan 8.230 nan 0.000 0.432 430 A N -0.742 122.058 122.820 -0.034 0.000 1.933 430 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 430 A C 2.322 179.863 177.584 -0.073 0.000 1.175 430 A CA 2.197 54.211 52.037 -0.039 0.000 0.628 430 A CB -0.764 18.221 19.000 -0.026 0.000 0.814 430 A HN 0.414 nan 8.150 nan 0.000 0.444 431 T N -0.725 113.779 114.554 -0.083 0.000 2.812 431 T HA -0.107 4.242 4.350 -0.001 0.000 0.264 431 T C 2.257 176.728 174.700 -0.381 0.000 1.042 431 T CA 1.565 63.555 62.100 -0.184 0.000 1.140 431 T CB -0.321 68.438 68.868 -0.181 0.000 0.870 431 T HN 0.534 nan 8.240 nan 0.000 0.445 432 S N 1.047 116.545 115.700 -0.336 0.000 2.368 432 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 432 S C 2.337 176.875 174.600 -0.103 0.000 1.030 432 S CA 1.788 59.814 58.200 -0.290 0.000 0.999 432 S CB -0.580 62.489 63.200 -0.219 0.000 0.844 432 S HN 0.454 nan 8.310 nan 0.000 0.459 433 S N 0.498 116.153 115.700 -0.075 0.000 2.402 433 S HA -0.061 4.408 4.470 -0.001 0.000 0.229 433 S C 1.994 176.610 174.600 0.027 0.000 1.021 433 S CA 1.326 59.514 58.200 -0.021 0.000 0.974 433 S CB -0.453 62.730 63.200 -0.028 0.000 0.800 433 S HN 0.567 nan 8.310 nan 0.000 0.484 434 R N 0.437 120.957 120.500 0.035 0.000 2.075 434 R HA 0.068 4.407 4.340 -0.001 0.000 0.232 434 R C 1.737 178.195 176.300 0.264 0.000 1.126 434 R CA 1.718 57.885 56.100 0.111 0.000 0.963 434 R CB -1.231 29.129 30.300 0.099 0.000 0.858 434 R HN 0.425 nan 8.270 nan 0.000 0.435 435 F N 0.889 120.855 119.950 0.026 0.000 2.126 435 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 435 F C 2.423 178.237 175.800 0.024 0.000 1.096 435 F CA 1.538 59.569 58.000 0.053 0.000 1.255 435 F CB -0.848 38.200 39.000 0.080 0.000 0.997 435 F HN 0.122 nan 8.300 nan 0.000 0.479 436 R N 0.611 121.226 120.500 0.191 0.000 2.073 436 R HA -0.195 4.145 4.340 -0.001 0.000 0.234 436 R C 2.302 178.630 176.300 0.047 0.000 1.134 436 R CA 1.955 58.095 56.100 0.067 0.000 0.952 436 R CB -0.281 30.027 30.300 0.014 0.000 0.850 436 R HN 0.388 nan 8.270 nan 0.000 0.433 437 M N -1.498 118.134 119.600 0.054 0.000 2.374 437 M HA -0.027 4.453 4.480 -0.001 0.000 0.264 437 M C 1.505 177.825 176.300 0.035 0.000 1.067 437 M CA 1.574 56.894 55.300 0.032 0.000 1.103 437 M CB -0.082 32.534 32.600 0.027 0.000 1.402 437 M HN 0.065 nan 8.290 nan 0.000 0.444 438 M N 0.585 120.219 119.600 0.056 0.000 2.556 438 M HA 0.119 4.598 4.480 -0.001 0.000 0.245 438 M C -0.295 176.017 176.300 0.019 0.000 1.128 438 M CA 0.054 55.376 55.300 0.036 0.000 1.069 438 M CB -0.148 32.477 32.600 0.042 0.000 1.469 438 M HN 0.358 nan 8.290 nan 0.000 0.494 439 N N 1.967 120.683 118.700 0.027 0.000 2.725 439 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 439 N C -0.599 174.928 175.510 0.028 0.000 1.031 439 N CA 0.385 53.448 53.050 0.021 0.000 0.720 439 N CB -1.641 36.851 38.487 0.008 0.000 0.930 439 N HN 0.289 nan 8.380 nan 0.000 0.543 440 L N 0.585 121.825 121.223 0.028 0.000 2.540 440 L HA -0.033 4.307 4.340 -0.001 0.000 0.276 440 L C 0.605 177.561 176.870 0.143 0.000 1.212 440 L CA 0.858 55.695 54.840 -0.005 0.000 0.893 440 L CB 0.548 42.486 42.059 -0.202 0.000 1.138 440 L HN 0.096 nan 8.230 nan 0.000 0.491 441 Q N 3.553 123.397 119.800 0.072 0.000 2.214 441 Q HA 0.308 4.647 4.340 -0.001 0.000 0.251 441 Q C 1.034 177.051 176.000 0.028 0.000 0.936 441 Q CA 0.266 56.139 55.803 0.117 0.000 0.894 441 Q CB 1.391 30.156 28.738 0.044 0.000 1.252 441 Q HN 0.895 nan 8.270 nan 0.000 0.448 442 G N 1.724 110.595 108.800 0.117 0.000 2.469 442 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.219 442 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.219 442 G C 0.998 175.826 174.900 -0.119 0.000 1.150 442 G CA 1.005 46.032 45.100 -0.122 0.000 0.763 442 G HN 0.569 nan 8.290 nan 0.000 0.561 443 E N 0.552 120.730 120.200 -0.037 0.000 2.077 443 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 443 E C 2.469 179.024 176.600 -0.076 0.000 0.989 443 E CA 1.268 57.645 56.400 -0.038 0.000 0.800 443 E CB -0.136 29.561 29.700 -0.004 0.000 0.746 443 E HN 0.626 nan 8.360 nan 0.000 0.452 444 E N -0.290 119.859 120.200 -0.084 0.000 2.106 444 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 444 E C 1.801 178.303 176.600 -0.163 0.000 0.984 444 E CA 0.721 57.058 56.400 -0.104 0.000 0.806 444 E CB -0.208 29.436 29.700 -0.094 0.000 0.750 444 E HN 0.224 nan 8.360 nan 0.000 0.458 445 F N 2.046 121.749 119.950 -0.413 0.000 2.095 445 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 445 F C 2.208 177.784 175.800 -0.374 0.000 1.104 445 F CA 1.640 59.313 58.000 -0.545 0.000 1.232 445 F CB -0.525 37.782 39.000 -1.155 0.000 0.987 445 F HN -0.083 nan 8.300 nan 0.000 0.475 446 V N -1.687 117.892 119.914 -0.558 0.000 2.515 446 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 446 V C 2.386 178.300 176.094 -0.300 0.000 1.058 446 V CA 1.684 63.680 62.300 -0.507 0.000 1.064 446 V CB -1.976 29.731 31.823 -0.193 0.000 0.675 446 V HN 0.527 nan 8.190 nan 0.000 0.461 447 C N 0.166 119.337 119.300 -0.215 0.000 2.446 447 C HA 0.033 4.493 4.460 -0.001 0.000 0.277 447 C C 2.764 177.674 174.990 -0.133 0.000 1.275 447 C CA 1.097 60.040 59.018 -0.125 0.000 1.727 447 C CB -1.175 26.515 27.740 -0.084 0.000 2.010 447 C HN 0.597 nan 8.230 nan 0.000 0.486 448 L N 0.627 121.736 121.223 -0.190 0.000 2.017 448 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 448 L C 2.671 179.451 176.870 -0.149 0.000 1.073 448 L CA 1.665 56.421 54.840 -0.140 0.000 0.745 448 L CB -0.704 41.283 42.059 -0.119 0.000 0.894 448 L HN 0.372 nan 8.230 nan 0.000 0.432 449 K N -0.243 119.967 120.400 -0.316 0.000 2.063 449 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 449 K C 2.236 178.872 176.600 0.060 0.000 1.048 449 K CA 1.798 57.940 56.287 -0.241 0.000 0.928 449 K CB 0.020 32.173 32.500 -0.578 0.000 0.713 449 K HN 0.158 nan 8.250 nan 0.000 0.442 450 S N 0.835 116.586 115.700 0.086 0.000 2.368 450 S HA -0.108 4.362 4.470 -0.001 0.000 0.225 450 S C 1.854 176.471 174.600 0.028 0.000 1.030 450 S CA 1.193 59.448 58.200 0.091 0.000 0.999 450 S CB -0.219 62.985 63.200 0.007 0.000 0.844 450 S HN 0.255 nan 8.310 nan 0.000 0.459 451 I N 1.377 121.949 120.570 0.003 0.000 2.208 451 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 451 I C 2.045 178.175 176.117 0.022 0.000 1.097 451 I CA 1.214 62.517 61.300 0.006 0.000 1.363 451 I CB -0.396 37.603 38.000 -0.002 0.000 1.051 451 I HN 0.260 nan 8.210 nan 0.000 0.413 452 I N 0.086 120.671 120.570 0.026 0.000 2.208 452 I HA -0.315 3.855 4.170 -0.001 0.000 0.245 452 I C 2.539 178.690 176.117 0.058 0.000 1.097 452 I CA 1.192 62.511 61.300 0.033 0.000 1.363 452 I CB -0.311 37.702 38.000 0.022 0.000 1.051 452 I HN 0.262 nan 8.210 nan 0.000 0.413 453 L N 0.865 122.144 121.223 0.093 0.000 1.989 453 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 453 L C 2.214 179.141 176.870 0.095 0.000 1.071 453 L CA 1.982 56.879 54.840 0.095 0.000 0.749 453 L CB -0.503 41.568 42.059 0.019 0.000 0.890 453 L HN 0.138 nan 8.230 nan 0.000 0.431 454 L N -0.707 120.556 121.223 0.066 0.000 2.313 454 L HA -0.073 4.267 4.340 -0.001 0.000 0.214 454 L C 2.240 179.116 176.870 0.010 0.000 1.119 454 L CA 1.058 55.934 54.840 0.059 0.000 0.809 454 L CB -0.544 41.527 42.059 0.019 0.000 0.933 454 L HN 0.499 nan 8.230 nan 0.000 0.449 455 N N -0.776 117.939 118.700 0.025 0.000 2.432 455 N HA -0.067 4.673 4.740 -0.001 0.000 0.174 455 N C 1.714 177.249 175.510 0.042 0.000 1.037 455 N CA 0.465 53.539 53.050 0.040 0.000 0.892 455 N CB 0.415 38.928 38.487 0.044 0.000 1.049 455 N HN 0.101 nan 8.380 nan 0.000 0.442 456 S N -0.468 115.246 115.700 0.024 0.000 2.402 456 S HA -0.009 4.461 4.470 -0.001 0.000 0.229 456 S C 1.561 176.169 174.600 0.014 0.000 1.021 456 S CA 1.190 59.393 58.200 0.005 0.000 0.974 456 S CB -0.057 63.142 63.200 -0.001 0.000 0.800 456 S HN 0.542 nan 8.310 nan 0.000 0.484 457 G N -0.111 108.697 108.800 0.012 0.000 3.192 457 G HA2 0.161 4.120 3.960 -0.001 0.000 0.239 457 G HA3 0.161 4.120 3.960 -0.001 0.000 0.239 457 G C 1.021 175.966 174.900 0.074 0.000 1.084 457 G CA 0.010 45.111 45.100 0.002 0.000 0.784 457 G HN 0.353 nan 8.290 nan 0.000 0.540 458 V N -0.087 119.766 119.914 -0.102 0.000 2.667 458 V HA -0.024 4.095 4.120 -0.001 0.000 0.252 458 V C 1.895 177.797 176.094 -0.319 0.000 1.065 458 V CA 1.218 63.182 62.300 -0.560 0.000 1.083 458 V CB -0.437 31.104 31.823 -0.469 0.000 0.692 458 V HN 0.437 nan 8.190 nan 0.000 0.468 459 Y N 1.039 121.274 120.300 -0.109 0.000 2.546 459 Y HA 0.141 4.691 4.550 -0.001 0.000 0.287 459 Y C 1.812 177.762 175.900 0.083 0.000 1.158 459 Y CA 0.897 58.999 58.100 0.003 0.000 1.307 459 Y CB -0.266 38.213 38.460 0.031 0.000 1.036 459 Y HN 0.499 nan 8.280 nan 0.000 0.532 460 T N -2.977 111.762 114.554 0.309 0.000 3.393 460 T HA 0.323 4.673 4.350 -0.001 0.000 0.255 460 T C -0.025 174.862 174.700 0.311 0.000 1.008 460 T CA -0.343 61.953 62.100 0.325 0.000 1.053 460 T CB -1.068 68.032 68.868 0.385 0.000 1.120 460 T HN -0.007 nan 8.240 nan 0.000 0.538 468 S N 0.592 116.291 115.700 -0.003 0.000 2.399 468 S HA 0.030 4.499 4.470 -0.001 0.000 0.231 468 S C 1.957 176.628 174.600 0.118 0.000 1.022 468 S CA 1.459 59.684 58.200 0.042 0.000 0.983 468 S CB -0.343 62.868 63.200 0.019 0.000 0.803 468 S HN 0.436 nan 8.310 nan 0.000 0.480 469 L N 0.847 122.114 121.223 0.073 0.000 2.056 469 L HA -0.045 4.295 4.340 -0.001 0.000 0.207 469 L C 2.704 179.624 176.870 0.084 0.000 1.078 469 L CA 1.728 56.614 54.840 0.076 0.000 0.749 469 L CB -0.499 41.586 42.059 0.043 0.000 0.901 469 L HN 0.456 nan 8.230 nan 0.000 0.433 470 E N -0.078 120.160 120.200 0.064 0.000 2.153 470 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 470 E C 1.915 178.575 176.600 0.100 0.000 0.988 470 E CA 0.861 57.298 56.400 0.063 0.000 0.811 470 E CB 0.240 29.955 29.700 0.025 0.000 0.746 470 E HN 0.391 nan 8.360 nan 0.000 0.466 471 E N 0.742 121.014 120.200 0.120 0.000 2.072 471 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 471 E C 1.981 178.724 176.600 0.239 0.000 0.985 471 E CA 0.858 57.370 56.400 0.188 0.000 0.801 471 E CB -0.037 29.785 29.700 0.203 0.000 0.750 471 E HN 0.291 nan 8.360 nan 0.000 0.452 472 K N 0.724 121.247 120.400 0.204 0.000 2.057 472 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 472 K C 1.874 178.536 176.600 0.103 0.000 1.050 472 K CA 0.954 57.282 56.287 0.068 0.000 0.935 472 K CB -0.022 32.524 32.500 0.077 0.000 0.715 472 K HN 0.110 nan 8.250 nan 0.000 0.439 473 D N 0.170 120.667 120.400 0.161 0.000 2.104 473 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 473 D C 1.948 178.336 176.300 0.147 0.000 0.994 473 D CA 1.420 55.519 54.000 0.166 0.000 0.830 473 D CB -0.075 40.795 40.800 0.118 0.000 0.959 473 D HN 0.278 nan 8.370 nan 0.000 0.452 474 H N 0.832 119.929 119.070 0.045 0.000 2.353 474 H HA -0.062 4.494 4.556 -0.001 0.000 0.300 474 H C 2.200 177.531 175.328 0.005 0.000 1.090 474 H CA 1.284 57.348 56.048 0.026 0.000 1.327 474 H CB -0.362 29.413 29.762 0.021 0.000 1.383 474 H HN 0.086 nan 8.280 nan 0.000 0.508 475 I N -0.124 120.399 120.570 -0.078 0.000 2.208 475 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 475 I C 2.308 178.286 176.117 -0.231 0.000 1.097 475 I CA 1.407 62.585 61.300 -0.204 0.000 1.363 475 I CB -0.336 37.518 38.000 -0.243 0.000 1.051 475 I HN 0.452 nan 8.210 nan 0.000 0.413 476 H N 0.599 119.631 119.070 -0.064 0.000 2.389 476 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 476 H C 2.473 177.766 175.328 -0.058 0.000 1.081 476 H CA 1.279 57.296 56.048 -0.052 0.000 1.345 476 H CB -0.198 29.537 29.762 -0.045 0.000 1.393 476 H HN 0.311 nan 8.280 nan 0.000 0.520 477 R N 0.097 120.616 120.500 0.032 0.000 2.081 477 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 477 R C 2.531 178.786 176.300 -0.075 0.000 1.131 477 R CA 1.087 57.176 56.100 -0.017 0.000 0.960 477 R CB -0.209 30.082 30.300 -0.015 0.000 0.856 477 R HN 0.055 nan 8.270 nan 0.000 0.436 478 V N 1.383 121.194 119.914 -0.172 0.000 2.343 478 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 478 V C 2.278 178.327 176.094 -0.075 0.000 1.051 478 V CA 1.629 63.835 62.300 -0.158 0.000 1.036 478 V CB -0.461 31.222 31.823 -0.233 0.000 0.654 478 V HN 0.277 nan 8.190 nan 0.000 0.451 479 L N -0.115 121.076 121.223 -0.052 0.000 2.043 479 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 479 L C 2.416 179.291 176.870 0.009 0.000 1.075 479 L CA 1.720 56.556 54.840 -0.007 0.000 0.752 479 L CB -0.780 41.297 42.059 0.030 0.000 0.891 479 L HN 0.344 nan 8.230 nan 0.000 0.432 480 D N -0.194 120.215 120.400 0.015 0.000 2.149 480 D HA -0.199 4.441 4.640 -0.001 0.000 0.198 480 D C 2.138 178.441 176.300 0.005 0.000 0.990 480 D CA 1.079 55.089 54.000 0.017 0.000 0.839 480 D CB -0.047 40.763 40.800 0.018 0.000 0.948 480 D HN 0.040 nan 8.370 nan 0.000 0.460 481 K N 0.907 121.301 120.400 -0.011 0.000 2.097 481 K HA 0.010 4.329 4.320 -0.001 0.000 0.205 481 K C 2.000 178.592 176.600 -0.013 0.000 1.050 481 K CA 0.624 56.902 56.287 -0.016 0.000 0.938 481 K CB -0.463 32.019 32.500 -0.030 0.000 0.718 481 K HN 0.182 nan 8.250 nan 0.000 0.442 482 I N 0.069 120.631 120.570 -0.015 0.000 2.394 482 I HA -0.222 3.948 4.170 -0.001 0.000 0.251 482 I C 1.719 177.837 176.117 0.002 0.000 1.136 482 I CA 1.207 62.500 61.300 -0.012 0.000 1.425 482 I CB -0.450 37.539 38.000 -0.018 0.000 1.079 482 I HN 0.115 nan 8.210 nan 0.000 0.425 483 T N 0.323 114.884 114.554 0.012 0.000 2.708 483 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 483 T C 1.497 176.218 174.700 0.034 0.000 1.037 483 T CA 1.599 63.714 62.100 0.026 0.000 1.146 483 T CB -0.310 68.578 68.868 0.033 0.000 0.865 483 T HN 0.303 nan 8.240 nan 0.000 0.435 484 D N 1.014 121.431 120.400 0.029 0.000 2.133 484 D HA -0.087 4.553 4.640 -0.001 0.000 0.195 484 D C 2.337 178.666 176.300 0.050 0.000 0.997 484 D CA 1.342 55.364 54.000 0.036 0.000 0.840 484 D CB -0.756 40.053 40.800 0.014 0.000 0.947 484 D HN 0.338 nan 8.370 nan 0.000 0.452 485 T N 1.198 115.769 114.554 0.029 0.000 2.674 485 T HA -0.104 4.245 4.350 -0.001 0.000 0.265 485 T C 2.276 177.017 174.700 0.069 0.000 1.039 485 T CA 0.624 62.748 62.100 0.041 0.000 1.150 485 T CB -0.462 68.411 68.868 0.008 0.000 0.864 485 T HN 0.106 nan 8.240 nan 0.000 0.427 486 L N 0.519 121.763 121.223 0.034 0.000 2.013 486 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 486 L C 2.560 179.445 176.870 0.026 0.000 1.073 486 L CA 1.107 55.959 54.840 0.020 0.000 0.753 486 L CB -0.584 41.478 42.059 0.006 0.000 0.890 486 L HN 0.253 nan 8.230 nan 0.000 0.432 487 I N -0.882 119.712 120.570 0.040 0.000 2.226 487 I HA -0.346 3.824 4.170 -0.001 0.000 0.245 487 I C 2.546 178.680 176.117 0.029 0.000 1.100 487 I CA 1.639 62.953 61.300 0.023 0.000 1.374 487 I CB -1.405 36.621 38.000 0.044 0.000 1.057 487 I HN 0.472 nan 8.210 nan 0.000 0.413 488 H N 1.437 120.496 119.070 -0.017 0.000 2.319 488 H HA -0.152 4.403 4.556 -0.001 0.000 0.299 488 H C 2.405 177.721 175.328 -0.020 0.000 1.092 488 H CA 1.618 57.656 56.048 -0.017 0.000 1.302 488 H CB 0.032 29.788 29.762 -0.010 0.000 1.373 488 H HN 0.229 nan 8.280 nan 0.000 0.497 489 L N 0.120 121.336 121.223 -0.011 0.000 2.042 489 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 489 L C 3.004 179.811 176.870 -0.105 0.000 1.076 489 L CA 1.430 56.232 54.840 -0.064 0.000 0.749 489 L CB -0.318 41.741 42.059 -0.000 0.000 0.893 489 L HN 0.327 nan 8.230 nan 0.000 0.432 490 M N -1.066 118.485 119.600 -0.082 0.000 2.156 490 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 490 M C 2.544 178.780 176.300 -0.108 0.000 1.067 490 M CA 1.688 56.939 55.300 -0.083 0.000 1.131 490 M CB -0.521 32.036 32.600 -0.071 0.000 1.368 490 M HN 0.286 nan 8.290 nan 0.000 0.416 491 A N 1.202 123.942 122.820 -0.132 0.000 1.902 491 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 491 A C 2.431 179.919 177.584 -0.161 0.000 1.181 491 A CA 2.568 54.524 52.037 -0.136 0.000 0.623 491 A CB -1.097 17.828 19.000 -0.125 0.000 0.818 491 A HN 0.453 nan 8.150 nan 0.000 0.443 492 K N -0.527 119.722 120.400 -0.252 0.000 2.103 492 K HA 0.165 4.484 4.320 -0.001 0.000 0.207 492 K C 2.198 178.722 176.600 -0.127 0.000 1.048 492 K CA 1.935 58.082 56.287 -0.233 0.000 0.930 492 K CB -1.316 30.982 32.500 -0.336 0.000 0.716 492 K HN 0.993 nan 8.250 nan 0.000 0.444 493 A N -1.014 121.742 122.820 -0.107 0.000 2.206 493 A HA 0.430 4.750 4.320 -0.001 0.000 0.211 493 A C 2.048 179.598 177.584 -0.057 0.000 1.158 493 A CA 1.326 53.322 52.037 -0.067 0.000 0.761 493 A CB -0.439 18.529 19.000 -0.054 0.000 0.801 493 A HN 1.640 nan 8.150 nan 0.000 0.473 494 G N -1.588 107.172 108.800 -0.067 0.000 2.163 494 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.213 494 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.213 494 G C 0.039 174.908 174.900 -0.052 0.000 0.991 494 G CA -0.037 45.031 45.100 -0.053 0.000 0.653 494 G HN 0.333 nan 8.290 nan 0.000 0.518 495 L N 2.267 123.453 121.223 -0.061 0.000 2.456 495 L HA 0.347 4.686 4.340 -0.001 0.000 0.272 495 L C 1.692 178.522 176.870 -0.068 0.000 1.189 495 L CA 0.605 55.408 54.840 -0.061 0.000 0.846 495 L CB 0.229 42.245 42.059 -0.070 0.000 1.111 495 L HN 0.473 nan 8.230 nan 0.000 0.475 496 T N -0.646 113.873 114.554 -0.058 0.000 2.802 496 T HA 0.171 4.521 4.350 -0.001 0.000 0.305 496 T C 1.502 176.146 174.700 -0.093 0.000 1.053 496 T CA -0.677 61.388 62.100 -0.058 0.000 1.058 496 T CB 1.013 69.859 68.868 -0.037 0.000 0.988 496 T HN 0.484 nan 8.240 nan 0.000 0.539 497 L N 0.499 121.667 121.223 -0.092 0.000 2.051 497 L HA -0.218 4.121 4.340 -0.001 0.000 0.214 497 L C 3.195 179.951 176.870 -0.190 0.000 1.076 497 L CA 2.141 56.886 54.840 -0.158 0.000 0.758 497 L CB -0.630 41.397 42.059 -0.054 0.000 0.890 497 L HN 0.892 nan 8.230 nan 0.000 0.433 498 Q N -0.216 119.554 119.800 -0.051 0.000 2.050 498 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 498 Q C 2.195 178.182 176.000 -0.022 0.000 0.980 498 Q CA 1.716 57.525 55.803 0.010 0.000 0.840 498 Q CB -0.009 28.742 28.738 0.022 0.000 0.898 498 Q HN 0.537 nan 8.270 nan 0.000 0.424 499 Q N -0.276 119.495 119.800 -0.048 0.000 2.226 499 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 499 Q C 2.099 178.057 176.000 -0.070 0.000 0.975 499 Q CA 1.404 57.181 55.803 -0.043 0.000 0.866 499 Q CB 0.053 28.767 28.738 -0.041 0.000 0.915 499 Q HN 0.514 nan 8.270 nan 0.000 0.440 500 Q N -0.500 119.210 119.800 -0.149 0.000 2.046 500 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 500 Q C 1.867 177.778 176.000 -0.149 0.000 0.975 500 Q CA 1.052 56.738 55.803 -0.194 0.000 0.836 500 Q CB -0.003 28.546 28.738 -0.315 0.000 0.896 500 Q HN 0.532 nan 8.270 nan 0.000 0.428 501 H N 0.396 119.465 119.070 -0.002 0.000 2.428 501 H HA -0.029 4.526 4.556 -0.001 0.000 0.296 501 H C 1.862 177.190 175.328 0.000 0.000 1.062 501 H CA 1.009 57.057 56.048 0.000 0.000 1.350 501 H CB 0.131 29.894 29.762 0.001 0.000 1.403 501 H HN 0.362 nan 8.280 nan 0.000 0.533 502 Q N 0.371 120.225 119.800 0.091 0.000 2.049 502 Q HA -0.081 4.259 4.340 -0.001 0.000 0.198 502 Q C 2.474 178.494 176.000 0.034 0.000 0.971 502 Q CA 0.845 56.680 55.803 0.053 0.000 0.833 502 Q CB 0.137 28.894 28.738 0.031 0.000 0.896 502 Q HN 0.281 nan 8.270 nan 0.000 0.434 503 R N 0.474 120.983 120.500 0.016 0.000 2.092 503 R HA -0.142 4.198 4.340 -0.001 0.000 0.231 503 R C 2.231 178.538 176.300 0.013 0.000 1.119 503 R CA 0.733 56.836 56.100 0.005 0.000 0.970 503 R CB -0.183 30.109 30.300 -0.013 0.000 0.864 503 R HN 0.202 nan 8.270 nan 0.000 0.440 504 L N 0.850 122.088 121.223 0.025 0.000 2.012 504 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 504 L C 2.251 179.144 176.870 0.038 0.000 1.073 504 L CA 2.306 57.168 54.840 0.036 0.000 0.748 504 L CB -0.783 41.319 42.059 0.072 0.000 0.891 504 L HN 0.237 nan 8.230 nan 0.000 0.431 505 A N -1.093 121.755 122.820 0.046 0.000 1.902 505 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 505 A C 2.171 179.774 177.584 0.032 0.000 1.181 505 A CA 1.876 53.936 52.037 0.038 0.000 0.623 505 A CB -0.646 18.377 19.000 0.037 0.000 0.818 505 A HN 0.683 nan 8.150 nan 0.000 0.443 506 Q N -0.346 119.473 119.800 0.031 0.000 2.084 506 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 506 Q C 2.065 178.092 176.000 0.045 0.000 0.978 506 Q CA 1.482 57.306 55.803 0.034 0.000 0.844 506 Q CB -0.363 28.393 28.738 0.029 0.000 0.898 506 Q HN 0.681 nan 8.270 nan 0.000 0.426 507 L N 0.113 121.355 121.223 0.032 0.000 2.027 507 L HA -0.185 4.155 4.340 -0.001 0.000 0.206 507 L C 2.258 179.159 176.870 0.051 0.000 1.074 507 L CA 0.991 55.849 54.840 0.030 0.000 0.745 507 L CB -0.405 41.649 42.059 -0.009 0.000 0.898 507 L HN 0.259 nan 8.230 nan 0.000 0.433 508 L N -0.610 120.636 121.223 0.039 0.000 2.141 508 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 508 L C 2.445 179.343 176.870 0.047 0.000 1.094 508 L CA 0.925 55.789 54.840 0.040 0.000 0.763 508 L CB -0.366 41.711 42.059 0.031 0.000 0.908 508 L HN 0.296 nan 8.230 nan 0.000 0.437 509 L N -0.440 120.811 121.223 0.047 0.000 2.217 509 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 509 L C 2.389 179.302 176.870 0.071 0.000 1.107 509 L CA 0.959 55.826 54.840 0.045 0.000 0.783 509 L CB -0.230 41.847 42.059 0.030 0.000 0.919 509 L HN 0.224 nan 8.230 nan 0.000 0.442 510 I N -0.264 120.368 120.570 0.103 0.000 2.454 510 I HA -0.297 3.873 4.170 -0.001 0.000 0.254 510 I C 2.249 178.463 176.117 0.161 0.000 1.156 510 I CA 1.055 62.451 61.300 0.159 0.000 1.433 510 I CB -0.147 38.004 38.000 0.252 0.000 1.082 510 I HN 0.242 nan 8.210 nan 0.000 0.432 511 L N -0.428 120.864 121.223 0.114 0.000 2.131 511 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 511 L C 2.607 179.514 176.870 0.062 0.000 1.092 511 L CA 0.968 55.856 54.840 0.080 0.000 0.759 511 L CB -0.668 41.421 42.059 0.051 0.000 0.903 511 L HN 0.187 nan 8.230 nan 0.000 0.435 512 S N -1.044 114.696 115.700 0.066 0.000 2.383 512 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 512 S C 1.947 176.610 174.600 0.104 0.000 1.030 512 S CA 1.482 59.718 58.200 0.059 0.000 1.002 512 S CB -0.345 62.881 63.200 0.043 0.000 0.829 512 S HN 0.525 nan 8.310 nan 0.000 0.467 513 H N 1.065 120.146 119.070 0.019 0.000 2.428 513 H HA 0.190 4.745 4.556 -0.001 0.000 0.296 513 H C 1.776 177.133 175.328 0.049 0.000 1.062 513 H CA 1.188 57.252 56.048 0.026 0.000 1.350 513 H CB -0.274 29.485 29.762 -0.005 0.000 1.403 513 H HN 0.344 nan 8.280 nan 0.000 0.533 514 I N -0.266 120.290 120.570 -0.024 0.000 2.252 514 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 514 I C 2.557 178.611 176.117 -0.106 0.000 1.102 514 I CA 1.116 62.355 61.300 -0.102 0.000 1.385 514 I CB -0.201 37.787 38.000 -0.021 0.000 1.064 514 I HN 0.164 nan 8.210 nan 0.000 0.414 515 R N 0.693 121.165 120.500 -0.047 0.000 2.091 515 R HA -0.264 4.076 4.340 -0.001 0.000 0.238 515 R C 2.322 178.589 176.300 -0.055 0.000 1.136 515 R CA 1.937 58.007 56.100 -0.050 0.000 0.959 515 R CB -0.835 29.453 30.300 -0.019 0.000 0.856 515 R HN 0.415 nan 8.270 nan 0.000 0.437 516 H N -0.523 118.475 119.070 -0.120 0.000 2.321 516 H HA -0.044 4.512 4.556 -0.001 0.000 0.300 516 H C 1.862 177.092 175.328 -0.164 0.000 1.087 516 H CA 2.606 58.584 56.048 -0.116 0.000 1.319 516 H CB -0.089 29.628 29.762 -0.075 0.000 1.379 516 H HN 0.180 nan 8.280 nan 0.000 0.501 517 M N -0.919 118.552 119.600 -0.215 0.000 2.117 517 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 517 M C 2.647 178.814 176.300 -0.221 0.000 1.065 517 M CA 1.671 56.820 55.300 -0.252 0.000 1.114 517 M CB -0.272 32.148 32.600 -0.299 0.000 1.361 517 M HN 0.320 nan 8.290 nan 0.000 0.408 518 S N 0.658 116.232 115.700 -0.210 0.000 2.368 518 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 518 S C 1.662 176.147 174.600 -0.191 0.000 1.030 518 S CA 1.544 59.613 58.200 -0.218 0.000 0.999 518 S CB -0.270 62.796 63.200 -0.223 0.000 0.844 518 S HN 0.436 nan 8.310 nan 0.000 0.459 519 N N 1.408 119.992 118.700 -0.194 0.000 2.084 519 N HA -0.025 4.715 4.740 -0.001 0.000 0.190 519 N C 1.720 177.123 175.510 -0.178 0.000 1.030 519 N CA 1.015 53.958 53.050 -0.179 0.000 0.849 519 N CB -0.346 38.030 38.487 -0.185 0.000 1.012 519 N HN 0.345 nan 8.380 nan 0.000 0.423 520 K N 0.670 120.923 120.400 -0.245 0.000 2.063 520 K HA -0.033 4.286 4.320 -0.001 0.000 0.208 520 K C 2.063 178.631 176.600 -0.053 0.000 1.048 520 K CA 1.077 57.264 56.287 -0.167 0.000 0.928 520 K CB -1.062 31.316 32.500 -0.202 0.000 0.713 520 K HN 0.261 nan 8.250 nan 0.000 0.442 521 G N 1.729 110.487 108.800 -0.070 0.000 2.491 521 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 521 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 521 G C 1.555 176.506 174.900 0.086 0.000 1.180 521 G CA 1.072 46.172 45.100 0.001 0.000 0.774 521 G HN 0.125 nan 8.290 nan 0.000 0.562 522 M N 0.461 120.081 119.600 0.034 0.000 2.080 522 M HA -0.053 4.427 4.480 -0.001 0.000 0.260 522 M C 2.284 178.664 176.300 0.134 0.000 1.068 522 M CA 1.421 56.794 55.300 0.121 0.000 1.109 522 M CB -1.251 31.365 32.600 0.028 0.000 1.342 522 M HN 0.477 nan 8.290 nan 0.000 0.405 523 E N -0.514 119.696 120.200 0.015 0.000 2.070 523 E HA -0.272 4.077 4.350 -0.001 0.000 0.197 523 E C 2.171 178.848 176.600 0.128 0.000 1.004 523 E CA 1.374 57.780 56.400 0.010 0.000 0.805 523 E CB -0.219 29.469 29.700 -0.020 0.000 0.744 523 E HN 0.549 nan 8.360 nan 0.000 0.451 524 H N 0.365 119.471 119.070 0.061 0.000 2.389 524 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 524 H C 2.263 177.662 175.328 0.118 0.000 1.081 524 H CA 1.209 57.302 56.048 0.075 0.000 1.345 524 H CB 0.042 29.834 29.762 0.050 0.000 1.393 524 H HN 0.222 nan 8.280 nan 0.000 0.520 525 L N -0.234 121.093 121.223 0.173 0.000 2.046 525 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 525 L C 2.451 179.370 176.870 0.082 0.000 1.077 525 L CA 1.381 56.297 54.840 0.127 0.000 0.747 525 L CB -0.692 41.509 42.059 0.236 0.000 0.896 525 L HN 0.291 nan 8.230 nan 0.000 0.432 526 Y N -0.197 120.097 120.300 -0.010 0.000 2.200 526 Y HA -0.261 4.289 4.550 -0.001 0.000 0.290 526 Y C 3.058 178.931 175.900 -0.044 0.000 1.137 526 Y CA 1.361 59.455 58.100 -0.010 0.000 1.163 526 Y CB -0.236 38.231 38.460 0.011 0.000 0.988 526 Y HN 0.286 nan 8.280 nan 0.000 0.518 527 S N -0.772 114.978 115.700 0.083 0.000 2.453 527 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 527 S C 1.635 176.184 174.600 -0.085 0.000 1.005 527 S CA 0.758 58.956 58.200 -0.004 0.000 0.949 527 S CB -0.199 62.993 63.200 -0.012 0.000 0.774 527 S HN 0.264 nan 8.310 nan 0.000 0.510 528 M N 1.000 120.500 119.600 -0.166 0.000 2.561 528 M HA 0.312 4.791 4.480 -0.001 0.000 0.238 528 M C 0.993 177.237 176.300 -0.093 0.000 1.131 528 M CA 0.526 55.721 55.300 -0.175 0.000 1.046 528 M CB -1.211 31.226 32.600 -0.272 0.000 1.532 528 M HN 0.594 nan 8.290 nan 0.000 0.497 529 K N -0.896 119.460 120.400 -0.074 0.000 3.281 529 K HA -0.196 4.124 4.320 -0.001 0.000 0.295 529 K C -0.411 176.136 176.600 -0.089 0.000 1.233 529 K CA 0.644 56.889 56.287 -0.071 0.000 0.866 529 K CB -1.681 30.790 32.500 -0.049 0.000 1.265 529 K HN 0.454 nan 8.250 nan 0.000 0.482 530 C N 1.154 120.394 119.300 -0.099 0.000 2.404 530 C HA 0.188 4.647 4.460 -0.001 0.000 0.325 530 C C 1.439 176.348 174.990 -0.135 0.000 1.363 530 C CA -0.427 58.542 59.018 -0.081 0.000 1.775 530 C CB -0.616 27.107 27.740 -0.028 0.000 2.254 530 C HN 0.378 nan 8.230 nan 0.000 0.568 531 K N 2.126 122.368 120.400 -0.263 0.000 2.211 531 K HA -0.186 4.134 4.320 -0.001 0.000 0.204 531 K C 1.658 178.130 176.600 -0.214 0.000 1.047 531 K CA 1.704 57.728 56.287 -0.438 0.000 0.935 531 K CB -0.251 31.924 32.500 -0.541 0.000 0.728 531 K HN 0.795 nan 8.250 nan 0.000 0.452 532 N N 0.438 119.058 118.700 -0.132 0.000 2.381 532 N HA -0.099 4.640 4.740 -0.001 0.000 0.182 532 N C 1.283 176.752 175.510 -0.069 0.000 1.025 532 N CA 0.741 53.740 53.050 -0.085 0.000 0.888 532 N CB -0.097 38.351 38.487 -0.065 0.000 0.965 532 N HN -0.071 nan 8.380 nan 0.000 0.438 533 V N 1.065 120.950 119.914 -0.047 0.000 3.380 533 V HA 0.028 4.148 4.120 -0.001 0.000 0.268 533 V C 0.906 176.942 176.094 -0.097 0.000 1.168 533 V CA 0.347 62.626 62.300 -0.036 0.000 1.156 533 V CB -0.342 31.502 31.823 0.035 0.000 0.785 533 V HN 0.105 nan 8.190 nan 0.000 0.487 534 V N 2.287 122.158 119.914 -0.072 0.000 2.508 534 V HA 0.214 4.334 4.120 -0.001 0.000 0.281 534 V C -2.045 173.876 176.094 -0.289 0.000 1.041 534 V CA -1.525 60.691 62.300 -0.141 0.000 1.016 534 V CB 0.661 32.555 31.823 0.119 0.000 0.984 534 V HN 0.335 nan 8.190 nan 0.000 0.478 535 P HA 0.132 nan 4.420 nan 0.000 0.266 535 P C -0.025 177.155 177.300 -0.200 0.000 1.215 535 P CA 0.141 62.993 63.100 -0.413 0.000 0.763 535 P CB 0.380 31.717 31.700 -0.604 0.000 0.806 536 S N 2.969 118.613 115.700 -0.094 0.000 2.632 536 S HA 0.112 4.582 4.470 -0.001 0.000 0.267 536 S C 1.030 175.660 174.600 0.051 0.000 1.276 536 S CA -0.382 57.825 58.200 0.013 0.000 0.998 536 S CB 0.256 63.475 63.200 0.031 0.000 0.953 536 S HN 0.462 nan 8.310 nan 0.000 0.547 537 Y N 1.185 121.490 120.300 0.008 0.000 2.081 537 Y HA -0.220 4.329 4.550 -0.001 0.000 0.280 537 Y C 1.918 177.823 175.900 0.007 0.000 1.163 537 Y CA 2.547 60.659 58.100 0.020 0.000 1.135 537 Y CB -0.532 37.953 38.460 0.041 0.000 0.970 537 Y HN 0.745 nan 8.280 nan 0.000 0.498 538 D N 0.041 120.559 120.400 0.197 0.000 2.117 538 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 538 D C 2.205 178.493 176.300 -0.020 0.000 0.982 538 D CA 1.412 55.468 54.000 0.094 0.000 0.828 538 D CB -0.515 40.363 40.800 0.131 0.000 0.967 538 D HN 0.406 nan 8.370 nan 0.000 0.464 539 L N 1.082 122.290 121.223 -0.024 0.000 2.013 539 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 539 L C 2.229 179.050 176.870 -0.082 0.000 1.073 539 L CA 1.493 56.301 54.840 -0.054 0.000 0.753 539 L CB -0.704 41.313 42.059 -0.069 0.000 0.890 539 L HN -0.000 nan 8.230 nan 0.000 0.432 540 L N -1.402 119.753 121.223 -0.114 0.000 2.083 540 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 540 L C 2.461 179.245 176.870 -0.142 0.000 1.083 540 L CA 0.937 55.702 54.840 -0.125 0.000 0.752 540 L CB -0.640 41.336 42.059 -0.140 0.000 0.899 540 L HN 0.371 nan 8.230 nan 0.000 0.433 541 L N 0.345 121.438 121.223 -0.217 0.000 2.083 541 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 541 L C 2.608 179.424 176.870 -0.089 0.000 1.083 541 L CA 1.802 56.524 54.840 -0.196 0.000 0.752 541 L CB -0.599 41.315 42.059 -0.241 0.000 0.899 541 L HN 0.395 nan 8.230 nan 0.000 0.433 542 E N -1.310 118.851 120.200 -0.064 0.000 2.107 542 E HA -0.227 4.123 4.350 -0.001 0.000 0.191 542 E C 2.101 178.682 176.600 -0.032 0.000 0.982 542 E CA 1.316 57.694 56.400 -0.036 0.000 0.809 542 E CB -0.544 29.142 29.700 -0.025 0.000 0.756 542 E HN 0.536 nan 8.360 nan 0.000 0.459 543 M N 0.798 120.375 119.600 -0.038 0.000 2.117 543 M HA -0.090 4.389 4.480 -0.001 0.000 0.262 543 M C 2.417 178.709 176.300 -0.013 0.000 1.065 543 M CA 1.312 56.596 55.300 -0.026 0.000 1.114 543 M CB -0.287 32.295 32.600 -0.030 0.000 1.361 543 M HN 0.098 nan 8.290 nan 0.000 0.408 544 L N 0.037 121.252 121.223 -0.014 0.000 2.017 544 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 544 L C 1.879 178.748 176.870 -0.001 0.000 1.073 544 L CA 1.070 55.913 54.840 0.007 0.000 0.745 544 L CB -0.696 41.365 42.059 0.003 0.000 0.894 544 L HN 0.255 nan 8.230 nan 0.000 0.432 545 D N 0.031 120.422 120.400 -0.014 0.000 2.309 545 D HA -0.120 4.520 4.640 -0.001 0.000 0.212 545 D C 1.921 178.217 176.300 -0.007 0.000 0.968 545 D CA 1.078 55.071 54.000 -0.012 0.000 0.882 545 D CB -0.038 40.753 40.800 -0.015 0.000 0.918 545 D HN 0.364 nan 8.370 nan 0.000 0.503 546 A N 0.874 123.690 122.820 -0.006 0.000 1.836 546 A HA -0.028 4.292 4.320 -0.001 0.000 0.212 546 A C 1.582 179.165 177.584 -0.000 0.000 1.243 546 A CA 1.819 53.853 52.037 -0.005 0.000 0.620 546 A CB -1.508 17.488 19.000 -0.008 0.000 0.889 546 A HN 0.450 nan 8.150 nan 0.000 0.463 547 H N 0.000 119.072 119.070 0.003 0.000 2.539 547 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 547 H CA 0.000 56.053 56.048 0.008 0.000 1.023 547 H CB 0.000 29.769 29.762 0.011 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496