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 3osa_1_C DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYXXX XXXXXXSMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTRHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GXXXEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PSYDLLLEML DA 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 0.000 174.623 174.600 0.039 0.000 1.055 305 S CA 0.000 58.227 58.200 0.046 0.000 1.107 305 S CB 0.000 63.203 63.200 0.005 0.000 0.593 306 L N 2.765 124.004 121.223 0.028 0.000 1.978 306 L HA 0.342 4.681 4.340 -0.001 0.000 0.218 306 L C 3.333 180.219 176.870 0.028 0.000 1.075 306 L CA 3.406 58.259 54.840 0.021 0.000 0.767 306 L CB -2.563 39.505 42.059 0.015 0.000 0.890 306 L HN 1.157 nan 8.230 nan 0.000 0.434 307 A N -0.757 122.091 122.820 0.047 0.000 1.948 307 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 307 A C 2.324 179.921 177.584 0.023 0.000 1.177 307 A CA 1.841 53.900 52.037 0.036 0.000 0.636 307 A CB -0.683 18.350 19.000 0.056 0.000 0.815 307 A HN 0.742 nan 8.150 nan 0.000 0.449 308 L N 0.156 121.404 121.223 0.041 0.000 2.376 308 L HA -0.069 4.271 4.340 -0.001 0.000 0.219 308 L C 2.539 179.416 176.870 0.011 0.000 1.133 308 L CA 1.277 56.133 54.840 0.027 0.000 0.816 308 L CB -0.356 41.732 42.059 0.049 0.000 0.933 308 L HN 0.599 nan 8.230 nan 0.000 0.449 309 S N -0.855 114.851 115.700 0.010 0.000 2.548 309 S HA 0.146 4.616 4.470 -0.001 0.000 0.215 309 S C 0.884 175.478 174.600 -0.010 0.000 0.976 309 S CA -0.425 57.775 58.200 -0.000 0.000 0.908 309 S CB -0.148 63.053 63.200 0.002 0.000 0.781 309 S HN 0.177 nan 8.310 nan 0.000 0.519 310 L N 3.006 124.222 121.223 -0.012 0.000 2.483 310 L HA 0.206 4.545 4.340 -0.001 0.000 0.275 310 L C 1.296 178.142 176.870 -0.039 0.000 1.220 310 L CA -0.017 54.810 54.840 -0.022 0.000 0.833 310 L CB 0.246 42.294 42.059 -0.019 0.000 1.102 310 L HN 0.400 nan 8.230 nan 0.000 0.490 311 T N -1.426 113.096 114.554 -0.052 0.000 2.810 311 T HA 0.380 4.730 4.350 -0.001 0.000 0.277 311 T C 1.159 175.796 174.700 -0.105 0.000 0.973 311 T CA -0.177 61.868 62.100 -0.092 0.000 0.949 311 T CB 1.370 70.170 68.868 -0.113 0.000 1.075 311 T HN 0.619 nan 8.240 nan 0.000 0.537 312 A N 0.514 123.225 122.820 -0.182 0.000 1.948 312 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 312 A C 1.998 179.536 177.584 -0.076 0.000 1.177 312 A CA 1.953 53.895 52.037 -0.157 0.000 0.636 312 A CB -1.100 17.695 19.000 -0.341 0.000 0.815 312 A HN 0.884 nan 8.150 nan 0.000 0.449 313 D N -0.906 119.434 120.400 -0.100 0.000 2.162 313 D HA -0.074 4.565 4.640 -0.001 0.000 0.203 313 D C 2.200 178.494 176.300 -0.010 0.000 0.967 313 D CA 1.145 55.137 54.000 -0.014 0.000 0.840 313 D CB -0.353 40.446 40.800 -0.003 0.000 0.972 313 D HN 0.620 nan 8.370 nan 0.000 0.482 314 Q N -0.281 119.503 119.800 -0.027 0.000 2.119 314 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 314 Q C 2.049 178.042 176.000 -0.011 0.000 0.972 314 Q CA 0.853 56.647 55.803 -0.015 0.000 0.847 314 Q CB -0.050 28.677 28.738 -0.020 0.000 0.903 314 Q HN 0.149 nan 8.270 nan 0.000 0.433 315 M N 0.084 119.673 119.600 -0.019 0.000 2.086 315 M HA -0.143 4.337 4.480 -0.001 0.000 0.261 315 M C 1.858 178.154 176.300 -0.006 0.000 1.067 315 M CA 1.535 56.825 55.300 -0.016 0.000 1.116 315 M CB -0.249 32.337 32.600 -0.023 0.000 1.348 315 M HN -0.006 nan 8.290 nan 0.000 0.407 316 V N -0.337 119.578 119.914 0.001 0.000 2.343 316 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 316 V C 2.588 178.692 176.094 0.017 0.000 1.051 316 V CA 2.022 64.328 62.300 0.010 0.000 1.036 316 V CB -1.317 30.520 31.823 0.023 0.000 0.654 316 V HN 0.753 nan 8.190 nan 0.000 0.451 317 S N 0.437 116.147 115.700 0.018 0.000 2.368 317 S HA -0.179 4.290 4.470 -0.001 0.000 0.225 317 S C 2.117 176.732 174.600 0.024 0.000 1.030 317 S CA 1.676 59.890 58.200 0.023 0.000 0.999 317 S CB -0.348 62.864 63.200 0.019 0.000 0.844 317 S HN 0.587 nan 8.310 nan 0.000 0.459 318 A N 1.615 124.444 122.820 0.015 0.000 1.902 318 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 318 A C 2.316 179.917 177.584 0.028 0.000 1.181 318 A CA 1.472 53.517 52.037 0.014 0.000 0.623 318 A CB -0.789 18.209 19.000 -0.002 0.000 0.818 318 A HN 0.598 nan 8.150 nan 0.000 0.443 319 L N -0.878 120.363 121.223 0.030 0.000 2.156 319 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 319 L C 2.490 179.416 176.870 0.094 0.000 1.095 319 L CA 0.799 55.678 54.840 0.065 0.000 0.770 319 L CB -0.514 41.568 42.059 0.038 0.000 0.914 319 L HN 0.383 nan 8.230 nan 0.000 0.439 320 L N -0.582 120.679 121.223 0.063 0.000 2.072 320 L HA -0.186 4.154 4.340 -0.001 0.000 0.205 320 L C 2.150 179.070 176.870 0.084 0.000 1.079 320 L CA 0.958 55.839 54.840 0.069 0.000 0.752 320 L CB -0.586 41.505 42.059 0.053 0.000 0.906 320 L HN 0.198 nan 8.230 nan 0.000 0.436 321 D N 0.466 120.910 120.400 0.073 0.000 2.182 321 D HA -0.170 4.470 4.640 -0.001 0.000 0.201 321 D C 2.054 178.416 176.300 0.103 0.000 0.986 321 D CA 1.469 55.513 54.000 0.074 0.000 0.847 321 D CB 0.008 40.841 40.800 0.055 0.000 0.942 321 D HN 0.336 nan 8.370 nan 0.000 0.467 322 A N 0.460 123.362 122.820 0.138 0.000 2.208 322 A HA -0.037 4.283 4.320 -0.001 0.000 0.209 322 A C 0.904 178.690 177.584 0.337 0.000 1.161 322 A CA 0.074 52.241 52.037 0.218 0.000 0.782 322 A CB 0.028 19.135 19.000 0.178 0.000 0.816 322 A HN -0.066 nan 8.150 nan 0.000 0.477 323 E N 1.562 121.894 120.200 0.220 0.000 2.529 323 E HA 0.109 4.459 4.350 -0.001 0.000 0.259 323 E C -2.225 174.426 176.600 0.086 0.000 0.966 323 E CA -1.043 55.423 56.400 0.110 0.000 0.937 323 E CB 0.134 29.879 29.700 0.076 0.000 0.923 323 E HN 0.287 nan 8.360 nan 0.000 0.468 324 P HA 0.161 nan 4.420 nan 0.000 0.272 324 P C -2.290 174.971 177.300 -0.065 0.000 1.230 324 P CA -1.018 62.075 63.100 -0.012 0.000 0.788 324 P CB -0.303 31.365 31.700 -0.054 0.000 0.949 325 P HA 0.233 nan 4.420 nan 0.000 0.274 325 P C -0.420 176.817 177.300 -0.105 0.000 1.246 325 P CA -0.118 62.917 63.100 -0.108 0.000 0.795 325 P CB 0.612 32.225 31.700 -0.145 0.000 1.006 326 I N 1.081 121.629 120.570 -0.037 0.000 2.352 326 I HA 0.163 4.332 4.170 -0.001 0.000 0.290 326 I C 0.655 176.768 176.117 -0.007 0.000 1.036 326 I CA -0.478 60.800 61.300 -0.037 0.000 1.336 326 I CB 0.141 38.113 38.000 -0.047 0.000 1.407 326 I HN 0.068 nan 8.210 nan 0.000 0.497 327 L N 6.240 127.460 121.223 -0.005 0.000 2.379 327 L HA 0.376 4.715 4.340 -0.001 0.000 0.269 327 L C -0.604 176.322 176.870 0.093 0.000 1.084 327 L CA -0.785 54.109 54.840 0.091 0.000 0.802 327 L CB 0.416 42.525 42.059 0.084 0.000 1.175 327 L HN 0.356 nan 8.230 nan 0.000 0.448 328 Y N 0.117 120.429 120.300 0.020 0.000 2.301 328 Y HA 0.130 4.679 4.550 -0.001 0.000 0.325 328 Y C 0.807 176.727 175.900 0.033 0.000 1.203 328 Y CA -0.335 57.780 58.100 0.025 0.000 1.255 328 Y CB 1.509 39.980 38.460 0.018 0.000 1.232 328 Y HN 0.504 nan 8.280 nan 0.000 0.501 329 S N 2.540 118.326 115.700 0.143 0.000 2.488 329 S HA 0.067 4.536 4.470 -0.001 0.000 0.278 329 S C 0.008 174.679 174.600 0.118 0.000 1.259 329 S CA -0.783 57.478 58.200 0.102 0.000 1.061 329 S CB -0.242 62.992 63.200 0.058 0.000 0.910 329 S HN 0.691 nan 8.310 nan 0.000 0.491 330 E N 3.627 123.881 120.200 0.091 0.000 2.201 330 E HA 0.528 4.878 4.350 -0.001 0.000 0.272 330 E C -0.056 176.572 176.600 0.047 0.000 1.228 330 E CA -0.722 55.721 56.400 0.071 0.000 1.305 330 E CB -0.403 29.334 29.700 0.062 0.000 1.381 330 E HN 0.741 nan 8.360 nan 0.000 0.475 342 M N 2.606 122.189 119.600 -0.028 0.000 2.089 342 M HA 0.038 4.517 4.480 -0.001 0.000 0.257 342 M C 1.992 178.266 176.300 -0.045 0.000 1.071 342 M CA 2.313 57.577 55.300 -0.060 0.000 1.096 342 M CB -0.758 31.816 32.600 -0.044 0.000 1.330 342 M HN 0.419 nan 8.290 nan 0.000 0.403 343 M N -0.423 119.180 119.600 0.005 0.000 2.213 343 M HA -0.052 4.427 4.480 -0.001 0.000 0.263 343 M C 2.249 178.559 176.300 0.017 0.000 1.062 343 M CA 1.611 56.929 55.300 0.030 0.000 1.105 343 M CB -2.194 30.437 32.600 0.051 0.000 1.385 343 M HN 0.548 nan 8.290 nan 0.000 0.417 344 G N 0.138 108.940 108.800 0.004 0.000 2.421 344 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 344 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 344 G C 1.687 176.587 174.900 0.001 0.000 1.171 344 G CA 0.359 45.462 45.100 0.005 0.000 0.775 344 G HN 0.387 nan 8.290 nan 0.000 0.543 345 L N -0.018 121.191 121.223 -0.024 0.000 2.072 345 L HA 0.063 4.403 4.340 -0.001 0.000 0.205 345 L C 2.931 179.788 176.870 -0.023 0.000 1.079 345 L CA 0.495 55.315 54.840 -0.034 0.000 0.752 345 L CB -0.417 41.594 42.059 -0.080 0.000 0.906 345 L HN 0.208 nan 8.230 nan 0.000 0.436 346 L N -0.863 120.338 121.223 -0.037 0.000 2.046 346 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 346 L C 2.598 179.512 176.870 0.073 0.000 1.077 346 L CA 1.393 56.244 54.840 0.017 0.000 0.747 346 L CB -1.043 41.030 42.059 0.024 0.000 0.896 346 L HN 0.250 nan 8.230 nan 0.000 0.432 347 T N -0.488 114.103 114.554 0.063 0.000 2.708 347 T HA -0.202 4.148 4.350 -0.001 0.000 0.266 347 T C 1.802 176.538 174.700 0.062 0.000 1.037 347 T CA 1.672 63.815 62.100 0.071 0.000 1.146 347 T CB -0.389 68.511 68.868 0.052 0.000 0.865 347 T HN 0.400 nan 8.240 nan 0.000 0.435 348 N N 0.773 119.502 118.700 0.048 0.000 2.069 348 N HA -0.130 4.609 4.740 -0.001 0.000 0.191 348 N C 2.053 177.604 175.510 0.068 0.000 1.031 348 N CA 1.221 54.300 53.050 0.049 0.000 0.852 348 N CB -0.215 38.296 38.487 0.040 0.000 1.018 348 N HN 0.235 nan 8.380 nan 0.000 0.423 349 L N 1.455 122.723 121.223 0.076 0.000 2.005 349 L HA 0.031 4.371 4.340 -0.001 0.000 0.207 349 L C 2.561 179.501 176.870 0.117 0.000 1.072 349 L CA 1.888 56.785 54.840 0.096 0.000 0.744 349 L CB -1.044 41.074 42.059 0.099 0.000 0.895 349 L HN 0.216 nan 8.230 nan 0.000 0.433 350 A N -0.630 122.270 122.820 0.132 0.000 1.892 350 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 350 A C 2.056 179.719 177.584 0.132 0.000 1.188 350 A CA 2.191 54.331 52.037 0.171 0.000 0.631 350 A CB -1.041 18.096 19.000 0.229 0.000 0.822 350 A HN 0.556 nan 8.150 nan 0.000 0.447 351 D N -0.875 119.579 120.400 0.090 0.000 2.149 351 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 351 D C 2.232 178.571 176.300 0.065 0.000 0.990 351 D CA 1.207 55.238 54.000 0.052 0.000 0.839 351 D CB -0.268 40.553 40.800 0.034 0.000 0.948 351 D HN 0.483 nan 8.370 nan 0.000 0.460 352 R N 0.368 120.924 120.500 0.093 0.000 2.093 352 R HA 0.015 4.355 4.340 -0.001 0.000 0.224 352 R C 2.193 178.607 176.300 0.191 0.000 1.101 352 R CA 0.607 56.781 56.100 0.123 0.000 0.979 352 R CB 0.021 30.402 30.300 0.135 0.000 0.877 352 R HN 0.262 nan 8.270 nan 0.000 0.441 353 E N 0.675 120.984 120.200 0.181 0.000 2.110 353 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 353 E C 1.875 178.595 176.600 0.200 0.000 0.988 353 E CA 0.837 57.360 56.400 0.205 0.000 0.804 353 E CB -0.041 29.750 29.700 0.152 0.000 0.745 353 E HN 0.094 nan 8.360 nan 0.000 0.458 354 L N 0.738 122.050 121.223 0.147 0.000 2.046 354 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 354 L C 2.186 179.109 176.870 0.089 0.000 1.077 354 L CA 1.332 56.243 54.840 0.118 0.000 0.747 354 L CB -0.314 41.773 42.059 0.047 0.000 0.896 354 L HN -0.062 nan 8.230 nan 0.000 0.432 355 V N -0.311 119.628 119.914 0.043 0.000 2.282 355 V HA -0.375 3.745 4.120 -0.001 0.000 0.249 355 V C 2.568 178.635 176.094 -0.045 0.000 1.057 355 V CA 2.216 64.494 62.300 -0.038 0.000 1.032 355 V CB -1.225 30.527 31.823 -0.118 0.000 0.645 355 V HN 0.572 nan 8.190 nan 0.000 0.447 356 H N -1.145 117.975 119.070 0.084 0.000 2.389 356 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 356 H C 2.247 177.669 175.328 0.156 0.000 1.081 356 H CA 1.895 58.006 56.048 0.104 0.000 1.345 356 H CB -0.090 29.724 29.762 0.087 0.000 1.393 356 H HN 0.393 nan 8.280 nan 0.000 0.520 357 M N 0.445 120.206 119.600 0.270 0.000 2.117 357 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 357 M C 1.821 178.308 176.300 0.311 0.000 1.065 357 M CA 1.368 56.854 55.300 0.311 0.000 1.114 357 M CB -0.030 32.712 32.600 0.237 0.000 1.361 357 M HN 0.058 nan 8.290 nan 0.000 0.408 358 I N 1.252 121.927 120.570 0.174 0.000 2.361 358 I HA -0.295 3.875 4.170 -0.001 0.000 0.251 358 I C 2.073 178.238 176.117 0.079 0.000 1.133 358 I CA 1.341 62.701 61.300 0.100 0.000 1.413 358 I CB -0.888 37.149 38.000 0.061 0.000 1.073 358 I HN 0.395 nan 8.210 nan 0.000 0.424 359 N N -1.179 117.589 118.700 0.113 0.000 2.376 359 N HA -0.180 4.560 4.740 -0.001 0.000 0.177 359 N C 1.728 177.312 175.510 0.124 0.000 1.024 359 N CA 0.769 53.877 53.050 0.095 0.000 0.893 359 N CB -0.186 38.349 38.487 0.081 0.000 0.980 359 N HN 0.489 nan 8.380 nan 0.000 0.439 360 W N 2.652 123.956 121.300 0.007 0.000 2.355 360 W HA -0.093 4.566 4.660 -0.000 0.000 0.309 360 W C 2.344 178.796 176.519 -0.111 0.000 1.206 360 W CA 2.065 59.393 57.345 -0.028 0.000 1.284 360 W CB -0.481 28.968 29.460 -0.017 0.000 1.145 360 W HN 0.003 nan 8.180 nan 0.000 0.502 361 A N 0.991 123.522 122.820 -0.482 0.000 1.873 361 A HA -0.289 4.031 4.320 -0.001 0.000 0.218 361 A C 1.925 179.054 177.584 -0.760 0.000 1.193 361 A CA 2.432 53.827 52.037 -1.070 0.000 0.629 361 A CB -1.014 17.461 19.000 -0.875 0.000 0.826 361 A HN 0.389 nan 8.150 nan 0.000 0.447 362 K N -0.745 119.507 120.400 -0.247 0.000 2.360 362 K HA -0.115 4.205 4.320 -0.001 0.000 0.201 362 K C 1.894 178.454 176.600 -0.066 0.000 1.046 362 K CA 1.366 57.660 56.287 0.011 0.000 0.940 362 K CB -0.119 32.410 32.500 0.048 0.000 0.748 362 K HN 0.463 nan 8.250 nan 0.000 0.465 363 R N -0.031 120.342 120.500 -0.212 0.000 2.312 363 R HA 0.105 4.445 4.340 -0.001 0.000 0.205 363 R C -0.159 175.998 176.300 -0.240 0.000 0.904 363 R CA -0.092 55.908 56.100 -0.166 0.000 1.052 363 R CB 0.546 30.789 30.300 -0.094 0.000 1.014 363 R HN -0.091 nan 8.270 nan 0.000 0.503 364 V N 4.328 123.979 119.914 -0.438 0.000 2.485 364 V HA 0.068 4.188 4.120 -0.001 0.000 0.287 364 V C -2.076 173.940 176.094 -0.131 0.000 1.022 364 V CA -1.405 60.666 62.300 -0.381 0.000 1.067 364 V CB 0.634 32.075 31.823 -0.637 0.000 0.967 364 V HN -0.014 nan 8.190 nan 0.000 0.479 365 P HA 0.233 nan 4.420 nan 0.000 0.264 365 P C 1.003 178.317 177.300 0.023 0.000 1.193 365 P CA 1.380 64.472 63.100 -0.014 0.000 0.763 365 P CB 0.650 32.337 31.700 -0.022 0.000 0.810 366 G N 2.525 111.379 108.800 0.090 0.000 2.308 366 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.221 366 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.221 366 G C 0.914 175.957 174.900 0.239 0.000 1.032 366 G CA 0.170 45.384 45.100 0.189 0.000 0.623 366 G HN 0.489 nan 8.290 nan 0.000 0.506 367 F N 2.396 122.342 119.950 -0.007 0.000 2.186 367 F HA 0.058 4.585 4.527 -0.001 0.000 0.299 367 F C 2.687 178.481 175.800 -0.010 0.000 1.090 367 F CA 2.784 60.766 58.000 -0.030 0.000 1.307 367 F CB 0.016 38.938 39.000 -0.131 0.000 1.019 367 F HN 0.455 nan 8.300 nan 0.000 0.489 368 V N -3.100 116.840 119.914 0.043 0.000 3.129 368 V HA -0.086 4.034 4.120 -0.001 0.000 0.259 368 V C 1.528 177.563 176.094 -0.098 0.000 1.116 368 V CA 1.531 63.797 62.300 -0.056 0.000 1.127 368 V CB -0.820 31.012 31.823 0.014 0.000 0.742 368 V HN 0.130 nan 8.190 nan 0.000 0.474 369 D N 1.167 121.529 120.400 -0.065 0.000 2.350 369 D HA 0.071 4.710 4.640 -0.001 0.000 0.216 369 D C 0.974 177.172 176.300 -0.169 0.000 0.968 369 D CA 0.668 54.587 54.000 -0.134 0.000 0.894 369 D CB -0.107 40.561 40.800 -0.219 0.000 0.909 369 D HN 0.456 nan 8.370 nan 0.000 0.520 370 L N 0.840 121.964 121.223 -0.164 0.000 2.466 370 L HA 0.138 4.477 4.340 -0.001 0.000 0.257 370 L C 1.273 178.027 176.870 -0.194 0.000 1.189 370 L CA -0.570 54.165 54.840 -0.175 0.000 0.813 370 L CB 0.468 42.384 42.059 -0.238 0.000 1.118 370 L HN -0.050 nan 8.230 nan 0.000 0.471 371 T N -1.722 112.734 114.554 -0.163 0.000 2.856 371 T HA 0.174 4.524 4.350 -0.001 0.000 0.306 371 T C 1.318 175.927 174.700 -0.152 0.000 1.062 371 T CA 0.071 62.094 62.100 -0.129 0.000 1.083 371 T CB 1.075 69.890 68.868 -0.088 0.000 0.984 371 T HN 0.738 nan 8.240 nan 0.000 0.542 372 R N 0.433 120.874 120.500 -0.100 0.000 2.105 372 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 372 R C 2.396 178.653 176.300 -0.071 0.000 1.135 372 R CA 2.467 58.511 56.100 -0.093 0.000 0.967 372 R CB -2.261 nan 30.300 nan 0.000 0.861 372 R HN 1.012 nan 8.270 nan 0.000 0.442 373 H N 0.050 119.064 119.070 -0.094 0.000 2.457 373 H HA -0.078 4.478 4.556 -0.001 0.000 0.294 373 H C 0.757 176.042 175.328 -0.071 0.000 1.064 373 H CA 1.511 57.554 56.048 -0.009 0.000 1.330 373 H CB 0.075 29.847 29.762 0.017 0.000 1.395 373 H HN 0.478 nan 8.280 nan 0.000 0.541 374 D N 0.517 120.709 120.400 -0.346 0.000 2.137 374 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 374 D C 2.383 178.543 176.300 -0.233 0.000 0.970 374 D CA 0.610 54.296 54.000 -0.522 0.000 0.837 374 D CB -0.081 40.386 40.800 -0.557 0.000 0.981 374 D HN 0.542 nan 8.370 nan 0.000 0.475 375 Q N 0.308 119.933 119.800 -0.290 0.000 2.112 375 Q HA -0.114 4.225 4.340 -0.001 0.000 0.206 375 Q C 2.307 178.341 176.000 0.057 0.000 0.987 375 Q CA 1.018 56.632 55.803 -0.315 0.000 0.858 375 Q CB -0.042 28.413 28.738 -0.472 0.000 0.905 375 Q HN 0.151 nan 8.270 nan 0.000 0.420 376 V N 0.453 120.338 119.914 -0.049 0.000 2.515 376 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 376 V C 2.241 178.383 176.094 0.080 0.000 1.058 376 V CA 1.883 64.148 62.300 -0.059 0.000 1.064 376 V CB -0.714 30.880 31.823 -0.381 0.000 0.675 376 V HN 0.511 nan 8.190 nan 0.000 0.461 377 H N -0.190 118.885 119.070 0.009 0.000 2.372 377 H HA -0.021 4.534 4.556 -0.001 0.000 0.301 377 H C 2.251 177.707 175.328 0.214 0.000 1.065 377 H CA 1.405 57.526 56.048 0.123 0.000 1.364 377 H CB 0.150 29.920 29.762 0.012 0.000 1.406 377 H HN 0.339 nan 8.280 nan 0.000 0.521 378 L N 0.514 121.904 121.223 0.278 0.000 2.012 378 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 378 L C 2.901 179.889 176.870 0.197 0.000 1.073 378 L CA 1.066 56.057 54.840 0.251 0.000 0.748 378 L CB -0.522 41.787 42.059 0.416 0.000 0.891 378 L HN 0.252 nan 8.230 nan 0.000 0.431 379 L N -0.541 120.825 121.223 0.238 0.000 2.083 379 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 379 L C 2.652 179.663 176.870 0.236 0.000 1.083 379 L CA 1.208 56.179 54.840 0.218 0.000 0.752 379 L CB -0.431 41.744 42.059 0.192 0.000 0.899 379 L HN 0.329 nan 8.230 nan 0.000 0.433 380 E N -0.513 119.792 120.200 0.175 0.000 2.077 380 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 380 E C 2.290 179.065 176.600 0.291 0.000 0.989 380 E CA 1.601 58.126 56.400 0.208 0.000 0.800 380 E CB 0.038 29.832 29.700 0.157 0.000 0.746 380 E HN 0.553 nan 8.360 nan 0.000 0.452 381 C N -0.158 119.205 119.300 0.106 0.000 2.450 381 C HA 0.093 4.553 4.460 -0.001 0.000 0.279 381 C C 2.583 177.616 174.990 0.071 0.000 1.335 381 C CA 0.830 59.877 59.018 0.048 0.000 1.749 381 C CB -0.484 27.199 27.740 -0.095 0.000 1.963 381 C HN 0.525 nan 8.230 nan 0.000 0.501 382 A N 0.570 123.461 122.820 0.118 0.000 2.169 382 A HA 0.040 4.360 4.320 -0.001 0.000 0.210 382 A C 1.945 179.565 177.584 0.060 0.000 1.168 382 A CA 0.421 52.502 52.037 0.074 0.000 0.813 382 A CB -0.684 18.381 19.000 0.108 0.000 0.861 382 A HN 0.830 nan 8.150 nan 0.000 0.481 383 W N 0.049 121.378 121.300 0.048 0.000 2.318 383 W HA -0.251 4.408 4.660 -0.001 0.000 0.313 383 W C 1.215 177.757 176.519 0.038 0.000 1.221 383 W CA 1.551 58.928 57.345 0.053 0.000 1.266 383 W CB -1.196 28.298 29.460 0.058 0.000 1.150 383 W HN 0.294 nan 8.180 nan 0.000 0.496 384 L N 1.968 122.514 121.223 -1.130 0.000 2.109 384 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 384 L C 2.583 179.196 176.870 -0.429 0.000 1.086 384 L CA 2.094 56.315 54.840 -1.032 0.000 0.760 384 L CB -0.973 40.325 42.059 -1.268 0.000 0.910 384 L HN 0.014 nan 8.230 nan 0.000 0.437 385 E N -0.591 119.426 120.200 -0.305 0.000 2.153 385 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 385 E C 2.226 178.764 176.600 -0.103 0.000 0.988 385 E CA 1.383 57.682 56.400 -0.167 0.000 0.811 385 E CB -0.136 29.501 29.700 -0.105 0.000 0.746 385 E HN 0.541 nan 8.360 nan 0.000 0.466 386 I N 0.821 121.343 120.570 -0.079 0.000 2.233 386 I HA -0.240 3.930 4.170 -0.001 0.000 0.243 386 I C 2.263 178.343 176.117 -0.062 0.000 1.093 386 I CA 0.731 61.992 61.300 -0.065 0.000 1.380 386 I CB -0.092 37.891 38.000 -0.028 0.000 1.067 386 I HN 0.071 nan 8.210 nan 0.000 0.413 387 L N -0.256 120.945 121.223 -0.036 0.000 1.971 387 L HA -0.309 4.031 4.340 -0.001 0.000 0.215 387 L C 2.682 179.527 176.870 -0.041 0.000 1.072 387 L CA 1.791 56.624 54.840 -0.012 0.000 0.758 387 L CB -0.550 41.520 42.059 0.018 0.000 0.889 387 L HN 0.269 nan 8.230 nan 0.000 0.433 388 M N -0.871 118.676 119.600 -0.089 0.000 2.108 388 M HA -0.272 4.208 4.480 -0.001 0.000 0.261 388 M C 2.359 178.624 176.300 -0.058 0.000 1.066 388 M CA 1.829 57.066 55.300 -0.106 0.000 1.107 388 M CB -0.332 32.180 32.600 -0.147 0.000 1.356 388 M HN 0.273 nan 8.290 nan 0.000 0.406 389 I N -0.145 120.427 120.570 0.004 0.000 2.439 389 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 389 I C 2.213 178.492 176.117 0.270 0.000 1.139 389 I CA 1.238 62.621 61.300 0.139 0.000 1.438 389 I CB -0.326 37.782 38.000 0.181 0.000 1.085 389 I HN 0.271 nan 8.210 nan 0.000 0.427 390 G N 0.990 109.900 108.800 0.183 0.000 2.422 390 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 390 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 390 G C 1.556 176.509 174.900 0.088 0.000 1.146 390 G CA 0.885 46.106 45.100 0.202 0.000 0.769 390 G HN 0.388 nan 8.290 nan 0.000 0.547 391 L N 0.755 121.965 121.223 -0.021 0.000 2.046 391 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 391 L C 2.876 179.645 176.870 -0.169 0.000 1.077 391 L CA 1.452 56.195 54.840 -0.161 0.000 0.747 391 L CB -0.573 41.322 42.059 -0.273 0.000 0.896 391 L HN 0.079 nan 8.230 nan 0.000 0.432 392 V N -0.823 119.028 119.914 -0.104 0.000 2.358 392 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 392 V C 2.184 178.299 176.094 0.035 0.000 1.047 392 V CA 2.050 64.267 62.300 -0.139 0.000 1.035 392 V CB -0.840 30.813 31.823 -0.284 0.000 0.658 392 V HN 0.757 nan 8.190 nan 0.000 0.452 393 W N 1.242 122.532 121.300 -0.016 0.000 2.358 393 W HA -0.178 4.481 4.660 -0.000 0.000 0.303 393 W C 2.492 178.896 176.519 -0.192 0.000 1.208 393 W CA 1.507 58.770 57.345 -0.136 0.000 1.274 393 W CB -0.197 28.832 29.460 -0.718 0.000 1.138 393 W HN 0.190 nan 8.180 nan 0.000 0.515 394 R N 0.124 120.492 120.500 -0.220 0.000 2.120 394 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 394 R C 2.122 178.296 176.300 -0.209 0.000 1.123 394 R CA 1.760 57.690 56.100 -0.283 0.000 0.975 394 R CB -0.617 29.581 30.300 -0.170 0.000 0.866 394 R HN 0.034 nan 8.270 nan 0.000 0.446 395 S N 0.657 116.254 115.700 -0.172 0.000 2.593 395 S HA 0.056 4.526 4.470 -0.001 0.000 0.217 395 S C 1.524 176.072 174.600 -0.087 0.000 0.966 395 S CA -0.001 58.152 58.200 -0.078 0.000 0.914 395 S CB 0.161 63.257 63.200 -0.174 0.000 0.776 395 S HN 0.242 nan 8.310 nan 0.000 0.523 396 M N 2.070 121.552 119.600 -0.197 0.000 2.106 396 M HA -0.148 4.331 4.480 -0.001 0.000 0.259 396 M C 1.730 177.898 176.300 -0.220 0.000 1.068 396 M CA 1.507 56.697 55.300 -0.183 0.000 1.100 396 M CB -0.045 32.395 32.600 -0.267 0.000 1.351 396 M HN 0.206 nan 8.290 nan 0.000 0.404 397 E N -0.914 119.069 120.200 -0.362 0.000 2.368 397 E HA -0.023 4.326 4.350 -0.001 0.000 0.188 397 E C -0.665 175.541 176.600 -0.656 0.000 1.061 397 E CA 0.281 56.397 56.400 -0.474 0.000 0.933 397 E CB -0.377 28.992 29.700 -0.552 0.000 1.091 397 E HN 0.587 nan 8.360 nan 0.000 0.458 398 H N 1.208 120.203 119.070 -0.126 0.000 2.380 398 H HA 0.329 4.885 4.556 -0.001 0.000 0.231 398 H C -2.538 172.748 175.328 -0.070 0.000 1.415 398 H CA -1.955 54.038 56.048 -0.092 0.000 1.433 398 H CB 0.895 30.598 29.762 -0.098 0.000 1.544 398 H HN 0.085 nan 8.280 nan 0.000 0.503 399 P HA 0.072 nan 4.420 nan 0.000 0.267 399 P C 1.206 178.523 177.300 0.028 0.000 1.205 399 P CA 1.029 64.131 63.100 0.002 0.000 0.765 399 P CB 0.773 32.463 31.700 -0.016 0.000 0.828 400 G N 1.746 110.567 108.800 0.034 0.000 2.175 400 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 400 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 400 G C -0.082 174.874 174.900 0.094 0.000 0.982 400 G CA -0.146 44.988 45.100 0.057 0.000 0.641 400 G HN 0.567 nan 8.290 nan 0.000 0.527 401 K N -0.419 120.029 120.400 0.079 0.000 2.469 401 K HA 0.686 5.006 4.320 -0.001 0.000 0.254 401 K C -0.671 175.921 176.600 -0.014 0.000 0.939 401 K CA -0.916 55.423 56.287 0.087 0.000 0.812 401 K CB 2.225 34.755 32.500 0.051 0.000 1.301 401 K HN 0.078 nan 8.250 nan 0.000 0.433 402 L N 3.145 124.336 121.223 -0.053 0.000 2.265 402 L HA 0.391 4.730 4.340 -0.001 0.000 0.289 402 L C -0.207 176.467 176.870 -0.328 0.000 1.033 402 L CA -0.713 53.903 54.840 -0.373 0.000 0.814 402 L CB 0.986 42.529 42.059 -0.859 0.000 1.203 402 L HN 0.434 nan 8.230 nan 0.000 0.423 403 L N 3.605 124.619 121.223 -0.349 0.000 2.387 403 L HA 0.154 4.494 4.340 -0.001 0.000 0.267 403 L C 0.711 177.413 176.870 -0.280 0.000 1.197 403 L CA -0.023 54.647 54.840 -0.283 0.000 1.070 403 L CB -0.064 41.804 42.059 -0.318 0.000 1.349 403 L HN 0.538 nan 8.230 nan 0.000 0.422 404 F N 2.488 122.359 119.950 -0.132 0.000 2.095 404 F HA -0.072 4.454 4.527 -0.001 0.000 0.298 404 F C 1.490 177.221 175.800 -0.116 0.000 1.104 404 F CA 1.299 59.236 58.000 -0.104 0.000 1.232 404 F CB -0.177 38.783 39.000 -0.067 0.000 0.987 404 F HN 0.501 nan 8.300 nan 0.000 0.475 405 A N -1.959 120.878 122.820 0.029 0.000 2.602 405 A HA 0.527 4.846 4.320 -0.001 0.000 0.290 405 A C -2.096 175.338 177.584 -0.250 0.000 1.114 405 A CA -1.076 50.875 52.037 -0.142 0.000 0.683 405 A CB 0.373 19.304 19.000 -0.115 0.000 1.281 405 A HN -0.152 nan 8.150 nan 0.000 0.416 406 P HA -0.119 nan 4.420 nan 0.000 0.219 406 P C 0.552 177.722 177.300 -0.217 0.000 1.146 406 P CA 1.719 64.573 63.100 -0.410 0.000 0.808 406 P CB 0.053 31.352 31.700 -0.668 0.000 0.779 407 N N -0.799 117.800 118.700 -0.168 0.000 2.320 407 N HA 0.126 4.865 4.740 -0.001 0.000 0.237 407 N C -0.256 175.258 175.510 0.007 0.000 1.129 407 N CA -0.115 52.940 53.050 0.010 0.000 0.854 407 N CB -0.133 38.448 38.487 0.158 0.000 1.083 407 N HN 0.054 nan 8.380 nan 0.000 0.504 408 L N 0.396 121.609 121.223 -0.016 0.000 2.440 408 L HA 0.440 4.780 4.340 -0.001 0.000 0.261 408 L C -1.913 175.007 176.870 0.084 0.000 1.382 408 L CA -0.668 54.195 54.840 0.038 0.000 0.871 408 L CB 0.972 43.061 42.059 0.051 0.000 1.052 408 L HN 0.090 nan 8.230 nan 0.000 0.509 409 L N 3.682 124.926 121.223 0.036 0.000 2.295 409 L HA 0.632 4.972 4.340 -0.001 0.000 0.281 409 L C -1.380 175.547 176.870 0.095 0.000 1.018 409 L CA -0.044 54.802 54.840 0.011 0.000 0.841 409 L CB 0.930 42.910 42.059 -0.132 0.000 1.218 409 L HN 0.402 nan 8.230 nan 0.000 0.424 410 L N 3.862 125.229 121.223 0.240 0.000 2.334 410 L HA 0.543 4.883 4.340 -0.001 0.000 0.275 410 L C -0.350 176.714 176.870 0.323 0.000 1.036 410 L CA -0.931 54.096 54.840 0.312 0.000 0.807 410 L CB 1.672 44.036 42.059 0.508 0.000 1.231 410 L HN 0.627 nan 8.230 nan 0.000 0.438 411 D N 1.028 121.533 120.400 0.175 0.000 2.440 411 D HA 0.155 4.794 4.640 -0.001 0.000 0.258 411 D C 0.769 177.011 176.300 -0.097 0.000 1.092 411 D CA -0.791 53.272 54.000 0.105 0.000 1.016 411 D CB 1.021 41.842 40.800 0.035 0.000 1.141 411 D HN 0.425 nan 8.370 nan 0.000 0.552 412 R N -0.096 120.327 120.500 -0.127 0.000 2.127 412 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 412 R C 1.026 177.084 176.300 -0.403 0.000 1.134 412 R CA 1.226 57.104 56.100 -0.370 0.000 0.975 412 R CB -0.125 30.104 30.300 -0.119 0.000 0.865 412 R HN 0.400 nan 8.270 nan 0.000 0.447 413 N N 0.551 119.118 118.700 -0.221 0.000 2.300 413 N HA -0.105 4.635 4.740 -0.001 0.000 0.179 413 N C 1.413 176.824 175.510 -0.165 0.000 1.016 413 N CA 1.004 53.956 53.050 -0.164 0.000 0.876 413 N CB -0.014 38.418 38.487 -0.092 0.000 0.979 413 N HN 0.400 nan 8.380 nan 0.000 0.432 414 Q N 0.303 120.007 119.800 -0.160 0.000 2.437 414 Q HA 0.066 4.406 4.340 -0.001 0.000 0.210 414 Q C 1.148 177.030 176.000 -0.196 0.000 0.972 414 Q CA 0.526 56.256 55.803 -0.122 0.000 0.903 414 Q CB 0.003 28.708 28.738 -0.054 0.000 0.967 414 Q HN 0.225 nan 8.270 nan 0.000 0.486 420 G N -0.083 108.764 108.800 0.078 0.000 2.525 420 G HA2 0.487 4.447 3.960 -0.001 0.000 0.276 420 G HA3 0.487 4.447 3.960 -0.001 0.000 0.276 420 G C 1.243 176.112 174.900 -0.051 0.000 1.388 420 G CA 1.289 46.440 45.100 0.085 0.000 1.050 420 G HN 1.997 nan 8.290 nan 0.000 0.520 421 M N -3.096 116.386 119.600 -0.197 0.000 2.503 421 M HA -0.215 4.265 4.480 -0.001 0.000 0.199 421 M C 0.460 176.754 176.300 -0.010 0.000 0.466 421 M CA 1.013 56.164 55.300 -0.247 0.000 0.510 421 M CB -2.475 29.838 32.600 -0.477 0.000 1.858 421 M HN 0.163 nan 8.290 nan 0.000 0.799 422 V N -1.073 118.842 119.914 0.002 0.000 3.041 422 V HA -0.066 4.054 4.120 -0.001 0.000 0.260 422 V C 2.488 178.629 176.094 0.078 0.000 1.105 422 V CA 1.722 64.040 62.300 0.031 0.000 1.125 422 V CB -0.580 31.225 31.823 -0.029 0.000 0.730 422 V HN 0.588 nan 8.190 nan 0.000 0.479 423 E N 0.776 121.004 120.200 0.046 0.000 2.046 423 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 423 E C 2.226 178.870 176.600 0.073 0.000 0.982 423 E CA 1.154 57.587 56.400 0.056 0.000 0.800 423 E CB -0.200 29.524 29.700 0.041 0.000 0.756 423 E HN 0.538 nan 8.360 nan 0.000 0.449 424 I N 0.435 121.029 120.570 0.041 0.000 2.252 424 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 424 I C 2.347 178.496 176.117 0.054 0.000 1.102 424 I CA 0.732 62.040 61.300 0.014 0.000 1.385 424 I CB -0.247 37.724 38.000 -0.048 0.000 1.064 424 I HN -0.062 nan 8.210 nan 0.000 0.414 425 F N 2.087 122.025 119.950 -0.020 0.000 2.091 425 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 425 F C 2.260 178.058 175.800 -0.004 0.000 1.103 425 F CA 1.959 59.963 58.000 0.006 0.000 1.228 425 F CB -0.338 38.677 39.000 0.024 0.000 0.984 425 F HN 0.116 nan 8.300 nan 0.000 0.477 426 D N -0.177 120.393 120.400 0.282 0.000 2.104 426 D HA -0.220 4.419 4.640 -0.001 0.000 0.194 426 D C 2.413 178.775 176.300 0.105 0.000 0.994 426 D CA 1.795 55.899 54.000 0.173 0.000 0.830 426 D CB -0.417 40.452 40.800 0.115 0.000 0.959 426 D HN 0.320 nan 8.370 nan 0.000 0.452 427 M N 0.083 119.746 119.600 0.106 0.000 2.108 427 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 427 M C 2.461 178.811 176.300 0.084 0.000 1.066 427 M CA 1.039 56.435 55.300 0.160 0.000 1.107 427 M CB -0.409 32.299 32.600 0.179 0.000 1.356 427 M HN 0.007 nan 8.290 nan 0.000 0.406 428 L N 0.316 121.510 121.223 -0.048 0.000 1.990 428 L HA -0.260 4.079 4.340 -0.001 0.000 0.213 428 L C 2.503 179.278 176.870 -0.157 0.000 1.072 428 L CA 1.425 56.165 54.840 -0.166 0.000 0.755 428 L CB -0.774 41.101 42.059 -0.306 0.000 0.889 428 L HN 0.319 nan 8.230 nan 0.000 0.432 429 L N -0.501 120.656 121.223 -0.109 0.000 2.013 429 L HA -0.277 4.063 4.340 -0.001 0.000 0.212 429 L C 2.848 179.685 176.870 -0.054 0.000 1.073 429 L CA 1.437 56.239 54.840 -0.062 0.000 0.753 429 L CB -0.695 41.389 42.059 0.041 0.000 0.890 429 L HN 0.301 nan 8.230 nan 0.000 0.432 430 A N -0.679 122.127 122.820 -0.023 0.000 1.933 430 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 430 A C 2.325 179.861 177.584 -0.080 0.000 1.175 430 A CA 2.278 54.291 52.037 -0.040 0.000 0.628 430 A CB -0.862 18.116 19.000 -0.037 0.000 0.814 430 A HN 0.455 nan 8.150 nan 0.000 0.444 431 T N -0.607 113.894 114.554 -0.089 0.000 2.737 431 T HA -0.135 4.215 4.350 -0.001 0.000 0.265 431 T C 2.249 176.718 174.700 -0.385 0.000 1.038 431 T CA 1.626 63.602 62.100 -0.207 0.000 1.144 431 T CB -0.450 68.297 68.868 -0.202 0.000 0.866 431 T HN 0.539 nan 8.240 nan 0.000 0.434 432 S N 1.157 116.671 115.700 -0.309 0.000 2.370 432 S HA -0.174 4.296 4.470 -0.001 0.000 0.226 432 S C 2.356 176.914 174.600 -0.070 0.000 1.033 432 S CA 1.934 59.995 58.200 -0.232 0.000 1.011 432 S CB -0.649 62.454 63.200 -0.161 0.000 0.852 432 S HN 0.499 nan 8.310 nan 0.000 0.457 433 S N 0.587 116.251 115.700 -0.060 0.000 2.402 433 S HA -0.074 4.396 4.470 -0.001 0.000 0.229 433 S C 2.001 176.616 174.600 0.025 0.000 1.021 433 S CA 1.356 59.548 58.200 -0.013 0.000 0.974 433 S CB -0.505 62.682 63.200 -0.022 0.000 0.800 433 S HN 0.569 nan 8.310 nan 0.000 0.484 434 R N 0.560 121.070 120.500 0.017 0.000 2.073 434 R HA 0.030 4.370 4.340 -0.001 0.000 0.234 434 R C 1.750 178.190 176.300 0.233 0.000 1.134 434 R CA 1.766 57.914 56.100 0.080 0.000 0.952 434 R CB -1.358 28.971 30.300 0.048 0.000 0.850 434 R HN 0.430 nan 8.270 nan 0.000 0.433 435 F N 1.091 121.061 119.950 0.033 0.000 2.065 435 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 435 F C 2.484 178.302 175.800 0.030 0.000 1.112 435 F CA 1.770 59.806 58.000 0.060 0.000 1.212 435 F CB -1.065 37.989 39.000 0.090 0.000 0.975 435 F HN 0.141 nan 8.300 nan 0.000 0.476 436 R N 0.727 121.345 120.500 0.196 0.000 2.083 436 R HA -0.225 4.115 4.340 -0.001 0.000 0.237 436 R C 2.259 178.588 176.300 0.048 0.000 1.137 436 R CA 2.192 58.334 56.100 0.069 0.000 0.951 436 R CB -0.359 29.949 30.300 0.013 0.000 0.851 436 R HN 0.422 nan 8.270 nan 0.000 0.434 437 M N -1.479 118.153 119.600 0.053 0.000 2.460 437 M HA -0.036 4.444 4.480 -0.001 0.000 0.263 437 M C 1.550 177.874 176.300 0.039 0.000 1.071 437 M CA 1.555 56.875 55.300 0.033 0.000 1.096 437 M CB -0.110 32.505 32.600 0.026 0.000 1.408 437 M HN 0.072 nan 8.290 nan 0.000 0.463 438 M N 0.595 120.234 119.600 0.065 0.000 2.561 438 M HA 0.102 4.582 4.480 -0.001 0.000 0.238 438 M C -0.218 176.100 176.300 0.030 0.000 1.131 438 M CA 0.104 55.434 55.300 0.050 0.000 1.046 438 M CB -0.191 32.451 32.600 0.071 0.000 1.532 438 M HN 0.376 nan 8.290 nan 0.000 0.497 439 N N 1.736 120.454 118.700 0.030 0.000 2.721 439 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 439 N C -0.510 175.018 175.510 0.030 0.000 1.072 439 N CA 0.414 53.477 53.050 0.021 0.000 0.710 439 N CB -1.689 36.803 38.487 0.008 0.000 0.993 439 N HN 0.297 nan 8.380 nan 0.000 0.547 440 L N 0.765 122.006 121.223 0.030 0.000 2.578 440 L HA -0.043 4.297 4.340 -0.001 0.000 0.279 440 L C 0.577 177.526 176.870 0.130 0.000 1.227 440 L CA 0.883 55.720 54.840 -0.005 0.000 0.900 440 L CB 0.534 42.468 42.059 -0.209 0.000 1.144 440 L HN 0.072 nan 8.230 nan 0.000 0.496 441 Q N 3.707 123.545 119.800 0.063 0.000 2.222 441 Q HA 0.286 4.625 4.340 -0.001 0.000 0.252 441 Q C 1.083 177.091 176.000 0.013 0.000 0.926 441 Q CA 0.290 56.155 55.803 0.103 0.000 0.899 441 Q CB 1.461 30.221 28.738 0.037 0.000 1.250 441 Q HN 0.910 nan 8.270 nan 0.000 0.441 442 G N 2.018 110.879 108.800 0.101 0.000 2.503 442 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.221 442 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.221 442 G C 1.009 175.823 174.900 -0.143 0.000 1.131 442 G CA 1.054 46.056 45.100 -0.165 0.000 0.756 442 G HN 0.569 nan 8.290 nan 0.000 0.572 443 E N 0.150 120.320 120.200 -0.051 0.000 2.107 443 E HA 0.033 4.383 4.350 -0.001 0.000 0.191 443 E C 2.448 178.999 176.600 -0.082 0.000 0.982 443 E CA 0.872 57.245 56.400 -0.045 0.000 0.809 443 E CB -0.051 29.644 29.700 -0.008 0.000 0.756 443 E HN 0.583 nan 8.360 nan 0.000 0.459 444 E N -0.232 119.914 120.200 -0.090 0.000 2.072 444 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 444 E C 1.741 178.236 176.600 -0.175 0.000 0.982 444 E CA 0.690 57.026 56.400 -0.107 0.000 0.803 444 E CB -0.165 29.480 29.700 -0.093 0.000 0.755 444 E HN 0.216 nan 8.360 nan 0.000 0.453 445 F N 1.825 121.521 119.950 -0.423 0.000 2.091 445 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 445 F C 2.177 177.742 175.800 -0.392 0.000 1.103 445 F CA 1.744 59.404 58.000 -0.567 0.000 1.228 445 F CB -0.533 37.756 39.000 -1.186 0.000 0.984 445 F HN -0.081 nan 8.300 nan 0.000 0.477 446 V N -1.987 117.583 119.914 -0.573 0.000 2.626 446 V HA -0.220 3.899 4.120 -0.001 0.000 0.252 446 V C 2.381 178.278 176.094 -0.328 0.000 1.067 446 V CA 1.593 63.569 62.300 -0.540 0.000 1.081 446 V CB -1.934 29.779 31.823 -0.182 0.000 0.686 446 V HN 0.539 nan 8.190 nan 0.000 0.468 447 C N 0.136 119.291 119.300 -0.240 0.000 2.440 447 C HA 0.080 4.539 4.460 -0.001 0.000 0.278 447 C C 2.716 177.620 174.990 -0.144 0.000 1.295 447 C CA 1.018 59.953 59.018 -0.139 0.000 1.738 447 C CB -1.085 26.600 27.740 -0.092 0.000 1.987 447 C HN 0.600 nan 8.230 nan 0.000 0.492 448 L N 0.538 121.633 121.223 -0.213 0.000 2.056 448 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 448 L C 2.597 179.366 176.870 -0.167 0.000 1.078 448 L CA 1.446 56.191 54.840 -0.157 0.000 0.749 448 L CB -0.712 41.263 42.059 -0.140 0.000 0.901 448 L HN 0.334 nan 8.230 nan 0.000 0.433 449 K N 0.186 120.376 120.400 -0.350 0.000 2.020 449 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 449 K C 2.232 178.861 176.600 0.048 0.000 1.050 449 K CA 2.067 58.193 56.287 -0.269 0.000 0.929 449 K CB -0.039 32.107 32.500 -0.590 0.000 0.714 449 K HN 0.134 nan 8.250 nan 0.000 0.443 450 S N 0.781 116.542 115.700 0.101 0.000 2.383 450 S HA -0.130 4.340 4.470 -0.001 0.000 0.229 450 S C 1.881 176.495 174.600 0.022 0.000 1.030 450 S CA 1.375 59.635 58.200 0.099 0.000 1.002 450 S CB -0.303 62.905 63.200 0.013 0.000 0.829 450 S HN 0.273 nan 8.310 nan 0.000 0.467 451 I N 1.267 121.835 120.570 -0.004 0.000 2.208 451 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 451 I C 2.042 178.169 176.117 0.016 0.000 1.097 451 I CA 1.312 62.611 61.300 -0.003 0.000 1.363 451 I CB -0.355 37.641 38.000 -0.006 0.000 1.051 451 I HN 0.277 nan 8.210 nan 0.000 0.413 452 I N 0.004 120.590 120.570 0.028 0.000 2.315 452 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 452 I C 2.495 178.648 176.117 0.061 0.000 1.117 452 I CA 0.920 62.245 61.300 0.041 0.000 1.404 452 I CB -0.193 37.826 38.000 0.031 0.000 1.071 452 I HN 0.249 nan 8.210 nan 0.000 0.419 453 L N 0.813 122.090 121.223 0.090 0.000 2.046 453 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 453 L C 2.155 179.073 176.870 0.080 0.000 1.077 453 L CA 1.992 56.885 54.840 0.089 0.000 0.747 453 L CB -0.352 41.710 42.059 0.006 0.000 0.896 453 L HN 0.137 nan 8.230 nan 0.000 0.432 454 L N -0.965 120.282 121.223 0.041 0.000 2.249 454 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 454 L C 2.256 179.087 176.870 -0.066 0.000 1.090 454 L CA 0.926 55.774 54.840 0.013 0.000 0.802 454 L CB -0.555 41.488 42.059 -0.026 0.000 0.947 454 L HN 0.438 nan 8.230 nan 0.000 0.453 455 N N -0.426 118.254 118.700 -0.034 0.000 2.395 455 N HA -0.086 4.654 4.740 -0.001 0.000 0.175 455 N C 1.666 177.185 175.510 0.015 0.000 1.029 455 N CA 0.647 53.678 53.050 -0.032 0.000 0.897 455 N CB 0.391 38.906 38.487 0.047 0.000 0.991 455 N HN 0.134 nan 8.380 nan 0.000 0.441 456 S N -0.747 114.972 115.700 0.032 0.000 2.428 456 S HA 0.036 4.505 4.470 -0.001 0.000 0.230 456 S C 1.517 176.146 174.600 0.049 0.000 1.014 456 S CA 0.858 59.092 58.200 0.056 0.000 0.957 456 S CB 0.187 63.410 63.200 0.038 0.000 0.784 456 S HN 0.512 nan 8.310 nan 0.000 0.499 457 G N -0.044 108.758 108.800 0.004 0.000 3.192 457 G HA2 0.165 4.125 3.960 -0.001 0.000 0.239 457 G HA3 0.165 4.125 3.960 -0.001 0.000 0.239 457 G C 0.973 175.854 174.900 -0.032 0.000 1.084 457 G CA -0.046 45.059 45.100 0.009 0.000 0.784 457 G HN 0.344 nan 8.290 nan 0.000 0.540 458 V N -0.104 119.609 119.914 -0.336 0.000 2.871 458 V HA 0.022 4.142 4.120 -0.001 0.000 0.256 458 V C 1.947 177.615 176.094 -0.710 0.000 1.082 458 V CA 1.155 62.949 62.300 -0.844 0.000 1.105 458 V CB -0.457 30.829 31.823 -0.895 0.000 0.713 458 V HN 0.501 nan 8.190 nan 0.000 0.473 459 Y N 0.872 121.095 120.300 -0.128 0.000 2.544 459 Y HA 0.065 4.615 4.550 -0.001 0.000 0.286 459 Y C 1.801 177.721 175.900 0.034 0.000 1.141 459 Y CA 0.972 59.054 58.100 -0.030 0.000 1.299 459 Y CB -0.069 38.401 38.460 0.016 0.000 1.030 459 Y HN 0.455 nan 8.280 nan 0.000 0.543 460 T N -3.379 111.301 114.554 0.210 0.000 3.327 460 T HA 0.257 4.606 4.350 -0.001 0.000 0.244 460 T C 0.795 175.656 174.700 0.268 0.000 1.074 460 T CA -0.344 61.924 62.100 0.280 0.000 1.156 460 T CB -1.168 67.922 68.868 0.371 0.000 1.087 460 T HN 0.260 nan 8.240 nan 0.000 0.575 461 F N 0.968 120.897 119.950 -0.035 0.000 2.179 461 F HA 0.283 4.809 4.527 -0.001 0.000 0.292 461 F C 2.441 178.182 175.800 -0.099 0.000 1.089 461 F CA 0.665 58.561 58.000 -0.173 0.000 1.295 461 F CB 0.265 39.215 39.000 -0.084 0.000 1.041 461 F HN 0.428 nan 8.300 nan 0.000 0.487 462 L N -0.787 120.545 121.223 0.180 0.000 1.616 462 L HA -0.133 4.206 4.340 -0.001 0.000 0.494 462 L C 1.073 177.997 176.870 0.091 0.000 0.776 462 L CA 0.934 55.833 54.840 0.100 0.000 2.224 462 L CB -2.344 39.744 42.059 0.049 0.000 1.208 462 L HN 0.316 nan 8.230 nan 0.000 0.493 463 S N 0.144 115.919 115.700 0.124 0.000 4.148 463 S HA -0.219 4.251 4.470 -0.001 0.000 0.538 463 S C 2.363 176.999 174.600 0.061 0.000 1.133 463 S CA 4.493 62.751 58.200 0.097 0.000 3.548 463 S CB -1.069 62.180 63.200 0.082 0.000 2.157 463 S HN 3.201 nan 8.310 nan 0.000 0.471 464 S N -0.673 115.053 115.700 0.044 0.000 4.155 464 S HA -0.359 4.111 4.470 -0.001 0.000 0.552 464 S C 1.448 176.059 174.600 0.019 0.000 1.869 464 S CA 3.351 61.566 58.200 0.024 0.000 4.246 464 S CB -3.275 59.932 63.200 0.012 0.000 0.245 464 S HN 2.670 nan 8.310 nan 0.000 0.461 465 T N 1.402 115.960 114.554 0.008 0.000 2.716 465 T HA 0.348 4.697 4.350 -0.001 0.000 0.335 465 T C 1.291 175.998 174.700 0.012 0.000 1.081 465 T CA 0.393 62.494 62.100 0.001 0.000 1.073 465 T CB 0.203 69.063 68.868 -0.015 0.000 0.993 465 T HN 1.448 nan 8.240 nan 0.000 0.547 466 L N 0.384 121.611 121.223 0.006 0.000 2.093 466 L HA 0.084 4.424 4.340 -0.001 0.000 0.208 466 L C 2.489 179.369 176.870 0.015 0.000 1.085 466 L CA 1.902 56.749 54.840 0.012 0.000 0.755 466 L CB -1.145 40.917 42.059 0.005 0.000 0.904 466 L HN 0.833 nan 8.230 nan 0.000 0.435 467 K N -0.649 119.753 120.400 0.003 0.000 2.026 467 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 467 K C 2.394 179.007 176.600 0.022 0.000 1.048 467 K CA 1.830 58.116 56.287 -0.001 0.000 0.929 467 K CB -0.814 31.672 32.500 -0.023 0.000 0.713 467 K HN 0.358 nan 8.250 nan 0.000 0.439 468 S N -0.347 115.371 115.700 0.030 0.000 2.399 468 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 468 S C 1.800 176.483 174.600 0.139 0.000 1.022 468 S CA 1.020 59.268 58.200 0.080 0.000 0.983 468 S CB -0.221 63.023 63.200 0.073 0.000 0.803 468 S HN 0.364 nan 8.310 nan 0.000 0.480 469 L N 0.735 122.014 121.223 0.093 0.000 2.072 469 L HA -0.011 4.329 4.340 -0.001 0.000 0.205 469 L C 2.712 179.637 176.870 0.091 0.000 1.079 469 L CA 1.543 56.438 54.840 0.092 0.000 0.752 469 L CB -0.438 41.660 42.059 0.065 0.000 0.906 469 L HN 0.431 nan 8.230 nan 0.000 0.436 470 E N -0.080 120.162 120.200 0.070 0.000 2.110 470 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 470 E C 1.967 178.626 176.600 0.099 0.000 0.988 470 E CA 1.014 57.452 56.400 0.065 0.000 0.804 470 E CB 0.220 29.936 29.700 0.027 0.000 0.745 470 E HN 0.400 nan 8.360 nan 0.000 0.458 471 E N 0.664 120.932 120.200 0.113 0.000 2.077 471 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 471 E C 2.034 178.751 176.600 0.196 0.000 0.989 471 E CA 0.904 57.409 56.400 0.175 0.000 0.800 471 E CB -0.096 29.720 29.700 0.194 0.000 0.746 471 E HN 0.274 nan 8.360 nan 0.000 0.452 472 K N 0.738 121.230 120.400 0.154 0.000 2.057 472 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 472 K C 1.866 178.471 176.600 0.009 0.000 1.050 472 K CA 1.530 57.808 56.287 -0.014 0.000 0.935 472 K CB -0.147 32.374 32.500 0.034 0.000 0.715 472 K HN 0.056 nan 8.250 nan 0.000 0.439 473 D N -0.439 120.035 120.400 0.124 0.000 2.104 473 D HA -0.190 4.450 4.640 -0.001 0.000 0.194 473 D C 1.878 178.246 176.300 0.113 0.000 0.994 473 D CA 1.393 55.486 54.000 0.153 0.000 0.830 473 D CB -0.058 40.816 40.800 0.123 0.000 0.959 473 D HN 0.275 nan 8.370 nan 0.000 0.452 474 H N 0.215 119.293 119.070 0.014 0.000 2.353 474 H HA -0.030 4.526 4.556 -0.001 0.000 0.300 474 H C 1.874 177.184 175.328 -0.030 0.000 1.090 474 H CA 1.297 57.344 56.048 -0.000 0.000 1.327 474 H CB -0.315 29.445 29.762 -0.002 0.000 1.383 474 H HN 0.145 nan 8.280 nan 0.000 0.508 475 I N 0.069 120.510 120.570 -0.215 0.000 2.163 475 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 475 I C 2.308 178.244 176.117 -0.302 0.000 1.085 475 I CA 1.550 62.657 61.300 -0.322 0.000 1.347 475 I CB -0.391 37.406 38.000 -0.339 0.000 1.044 475 I HN 0.460 nan 8.210 nan 0.000 0.408 476 H N 0.528 119.521 119.070 -0.128 0.000 2.387 476 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 476 H C 2.448 177.724 175.328 -0.086 0.000 1.090 476 H CA 1.272 57.261 56.048 -0.098 0.000 1.332 476 H CB -0.237 29.484 29.762 -0.069 0.000 1.386 476 H HN 0.300 nan 8.280 nan 0.000 0.516 477 R N 0.029 120.535 120.500 0.011 0.000 2.096 477 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 477 R C 2.473 178.726 176.300 -0.079 0.000 1.127 477 R CA 0.968 57.055 56.100 -0.022 0.000 0.968 477 R CB -0.028 30.270 30.300 -0.002 0.000 0.861 477 R HN 0.064 nan 8.270 nan 0.000 0.440 478 V N 0.984 120.791 119.914 -0.179 0.000 2.379 478 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 478 V C 2.228 178.269 176.094 -0.088 0.000 1.044 478 V CA 1.439 63.642 62.300 -0.163 0.000 1.036 478 V CB -0.404 31.271 31.823 -0.246 0.000 0.664 478 V HN 0.281 nan 8.190 nan 0.000 0.453 479 L N 0.061 121.238 121.223 -0.077 0.000 2.043 479 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 479 L C 2.387 179.253 176.870 -0.007 0.000 1.075 479 L CA 1.745 56.567 54.840 -0.030 0.000 0.752 479 L CB -0.722 41.336 42.059 -0.002 0.000 0.891 479 L HN 0.363 nan 8.230 nan 0.000 0.432 480 D N -0.252 120.149 120.400 0.001 0.000 2.144 480 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 480 D C 2.140 178.439 176.300 -0.003 0.000 0.984 480 D CA 1.115 55.119 54.000 0.007 0.000 0.834 480 D CB -0.020 40.787 40.800 0.011 0.000 0.955 480 D HN 0.157 nan 8.370 nan 0.000 0.465 481 K N 0.224 120.614 120.400 -0.017 0.000 2.211 481 K HA 0.025 4.345 4.320 -0.001 0.000 0.203 481 K C 1.948 178.538 176.600 -0.017 0.000 1.050 481 K CA 0.480 56.756 56.287 -0.018 0.000 0.945 481 K CB 0.048 32.533 32.500 -0.026 0.000 0.732 481 K HN 0.123 nan 8.250 nan 0.000 0.451 482 I N -0.044 120.515 120.570 -0.020 0.000 2.617 482 I HA -0.188 3.982 4.170 -0.001 0.000 0.256 482 I C 1.744 177.859 176.117 -0.004 0.000 1.167 482 I CA 0.870 62.160 61.300 -0.017 0.000 1.469 482 I CB -0.302 37.683 38.000 -0.026 0.000 1.098 482 I HN 0.159 nan 8.210 nan 0.000 0.436 483 T N 0.461 115.017 114.554 0.004 0.000 2.701 483 T HA -0.146 4.204 4.350 -0.001 0.000 0.263 483 T C 1.485 176.199 174.700 0.023 0.000 1.040 483 T CA 1.528 63.637 62.100 0.015 0.000 1.147 483 T CB -0.263 68.616 68.868 0.019 0.000 0.865 483 T HN 0.292 nan 8.240 nan 0.000 0.426 484 D N 1.089 121.501 120.400 0.020 0.000 2.149 484 D HA -0.085 4.555 4.640 -0.001 0.000 0.198 484 D C 2.271 178.601 176.300 0.050 0.000 0.990 484 D CA 1.280 55.298 54.000 0.030 0.000 0.839 484 D CB -0.743 40.064 40.800 0.012 0.000 0.948 484 D HN 0.346 nan 8.370 nan 0.000 0.460 485 T N 1.094 115.666 114.554 0.030 0.000 2.708 485 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 485 T C 2.279 177.020 174.700 0.068 0.000 1.037 485 T CA 0.538 62.665 62.100 0.045 0.000 1.146 485 T CB -0.383 68.491 68.868 0.010 0.000 0.865 485 T HN 0.099 nan 8.240 nan 0.000 0.435 486 L N 0.547 121.790 121.223 0.033 0.000 2.012 486 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 486 L C 2.535 179.423 176.870 0.030 0.000 1.073 486 L CA 1.045 55.898 54.840 0.020 0.000 0.748 486 L CB -0.535 41.526 42.059 0.005 0.000 0.891 486 L HN 0.241 nan 8.230 nan 0.000 0.431 487 I N -0.809 119.787 120.570 0.044 0.000 2.208 487 I HA -0.359 3.810 4.170 -0.001 0.000 0.245 487 I C 2.548 178.692 176.117 0.046 0.000 1.097 487 I CA 1.672 62.996 61.300 0.040 0.000 1.363 487 I CB -1.392 36.638 38.000 0.050 0.000 1.051 487 I HN 0.481 nan 8.210 nan 0.000 0.413 488 H N 1.507 120.574 119.070 -0.005 0.000 2.319 488 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 488 H C 2.374 177.697 175.328 -0.008 0.000 1.092 488 H CA 1.506 57.551 56.048 -0.005 0.000 1.302 488 H CB 0.059 29.818 29.762 -0.005 0.000 1.373 488 H HN 0.247 nan 8.280 nan 0.000 0.497 489 L N 0.065 121.280 121.223 -0.013 0.000 2.127 489 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 489 L C 2.813 179.621 176.870 -0.104 0.000 1.089 489 L CA 1.146 55.945 54.840 -0.067 0.000 0.757 489 L CB -0.276 41.783 42.059 -0.000 0.000 0.899 489 L HN 0.344 nan 8.230 nan 0.000 0.434 490 M N -1.079 118.474 119.600 -0.079 0.000 2.248 490 M HA -0.045 4.435 4.480 -0.001 0.000 0.265 490 M C 2.523 178.766 176.300 -0.096 0.000 1.079 490 M CA 1.427 56.685 55.300 -0.071 0.000 1.150 490 M CB -0.407 32.165 32.600 -0.047 0.000 1.366 490 M HN 0.223 nan 8.290 nan 0.000 0.433 491 A N 0.550 123.300 122.820 -0.117 0.000 1.978 491 A HA -0.187 4.133 4.320 -0.001 0.000 0.220 491 A C 2.216 179.711 177.584 -0.149 0.000 1.170 491 A CA 1.741 53.708 52.037 -0.116 0.000 0.636 491 A CB -0.627 18.313 19.000 -0.100 0.000 0.810 491 A HN 0.424 nan 8.150 nan 0.000 0.448 492 K N -0.480 119.778 120.400 -0.237 0.000 2.228 492 K HA 0.076 4.395 4.320 -0.001 0.000 0.202 492 K C 1.836 178.364 176.600 -0.120 0.000 1.051 492 K CA 0.913 57.068 56.287 -0.221 0.000 0.960 492 K CB -0.183 32.107 32.500 -0.350 0.000 0.743 492 K HN 0.380 nan 8.250 nan 0.000 0.458 493 A N -0.012 122.747 122.820 -0.101 0.000 2.169 493 A HA 0.166 4.485 4.320 -0.001 0.000 0.212 493 A C 1.314 178.867 177.584 -0.052 0.000 1.153 493 A CA 1.072 53.071 52.037 -0.062 0.000 0.756 493 A CB -0.123 18.847 19.000 -0.050 0.000 0.813 493 A HN 0.512 nan 8.150 nan 0.000 0.471 494 G N -1.524 107.240 108.800 -0.060 0.000 2.184 494 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.206 494 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.206 494 G C 0.131 175.002 174.900 -0.048 0.000 0.995 494 G CA -0.080 44.991 45.100 -0.048 0.000 0.651 494 G HN 0.365 nan 8.290 nan 0.000 0.511 495 L N 2.372 123.562 121.223 -0.054 0.000 2.483 495 L HA 0.369 4.708 4.340 -0.001 0.000 0.276 495 L C 1.593 178.425 176.870 -0.063 0.000 1.213 495 L CA 0.618 55.424 54.840 -0.058 0.000 0.843 495 L CB -0.016 42.006 42.059 -0.063 0.000 1.107 495 L HN 0.445 nan 8.230 nan 0.000 0.487 496 T N -0.860 113.653 114.554 -0.068 0.000 2.898 496 T HA 0.221 4.571 4.350 -0.001 0.000 0.301 496 T C 1.410 176.046 174.700 -0.107 0.000 1.049 496 T CA -0.707 61.350 62.100 -0.072 0.000 1.095 496 T CB 1.116 69.945 68.868 -0.065 0.000 0.976 496 T HN 0.504 nan 8.240 nan 0.000 0.539 497 L N 0.847 122.017 121.223 -0.088 0.000 2.054 497 L HA -0.271 4.069 4.340 -0.001 0.000 0.220 497 L C 3.212 179.903 176.870 -0.298 0.000 1.081 497 L CA 2.237 57.013 54.840 -0.107 0.000 0.780 497 L CB -0.589 41.451 42.059 -0.031 0.000 0.893 497 L HN 0.891 nan 8.230 nan 0.000 0.438 498 Q N -0.562 119.054 119.800 -0.307 0.000 2.050 498 Q HA -0.271 4.069 4.340 -0.001 0.000 0.202 498 Q C 2.231 177.876 176.000 -0.592 0.000 0.980 498 Q CA 1.823 57.292 55.803 -0.557 0.000 0.840 498 Q CB -0.028 28.603 28.738 -0.178 0.000 0.898 498 Q HN 0.555 nan 8.270 nan 0.000 0.424 499 Q N -0.306 119.327 119.800 -0.278 0.000 2.119 499 Q HA -0.191 4.148 4.340 -0.001 0.000 0.201 499 Q C 2.161 178.066 176.000 -0.158 0.000 0.972 499 Q CA 1.349 57.052 55.803 -0.168 0.000 0.847 499 Q CB 0.037 28.716 28.738 -0.098 0.000 0.903 499 Q HN 0.494 nan 8.270 nan 0.000 0.433 500 Q N -0.005 119.688 119.800 -0.179 0.000 2.014 500 Q HA -0.245 4.095 4.340 -0.001 0.000 0.207 500 Q C 2.001 177.968 176.000 -0.056 0.000 0.993 500 Q CA 2.009 57.750 55.803 -0.102 0.000 0.850 500 Q CB -0.320 28.372 28.738 -0.077 0.000 0.916 500 Q HN 0.692 nan 8.270 nan 0.000 0.417 501 H N -0.568 118.502 119.070 0.001 0.000 2.423 501 H HA -0.008 4.548 4.556 -0.001 0.000 0.297 501 H C 1.615 176.946 175.328 0.004 0.000 1.075 501 H CA 1.327 57.377 56.048 0.003 0.000 1.342 501 H CB -0.407 29.358 29.762 0.004 0.000 1.395 501 H HN 0.255 nan 8.280 nan 0.000 0.530 502 Q N 0.162 120.047 119.800 0.143 0.000 2.119 502 Q HA -0.086 4.254 4.340 -0.001 0.000 0.201 502 Q C 2.390 178.423 176.000 0.056 0.000 0.972 502 Q CA 1.340 57.212 55.803 0.115 0.000 0.847 502 Q CB -0.002 28.772 28.738 0.059 0.000 0.903 502 Q HN 0.524 nan 8.270 nan 0.000 0.433 503 R N 0.493 121.006 120.500 0.022 0.000 2.075 503 R HA -0.105 4.235 4.340 -0.001 0.000 0.226 503 R C 2.247 178.562 176.300 0.026 0.000 1.114 503 R CA 0.636 56.745 56.100 0.015 0.000 0.972 503 R CB -0.197 30.100 30.300 -0.006 0.000 0.869 503 R HN 0.225 nan 8.270 nan 0.000 0.437 504 L N 0.898 122.141 121.223 0.033 0.000 2.043 504 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 504 L C 2.178 179.075 176.870 0.045 0.000 1.075 504 L CA 2.317 57.179 54.840 0.038 0.000 0.752 504 L CB -0.583 41.506 42.059 0.051 0.000 0.891 504 L HN 0.249 nan 8.230 nan 0.000 0.432 505 A N -1.219 121.635 122.820 0.057 0.000 1.930 505 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 505 A C 2.190 179.803 177.584 0.047 0.000 1.175 505 A CA 1.628 53.695 52.037 0.050 0.000 0.627 505 A CB -0.527 18.505 19.000 0.054 0.000 0.815 505 A HN 0.655 nan 8.150 nan 0.000 0.443 506 Q N -0.282 119.547 119.800 0.048 0.000 2.079 506 Q HA -0.044 4.296 4.340 -0.001 0.000 0.200 506 Q C 2.049 178.089 176.000 0.067 0.000 0.974 506 Q CA 1.352 57.185 55.803 0.051 0.000 0.840 506 Q CB -0.325 28.440 28.738 0.045 0.000 0.898 506 Q HN 0.663 nan 8.270 nan 0.000 0.430 507 L N 0.148 121.405 121.223 0.057 0.000 1.989 507 L HA -0.235 4.105 4.340 -0.001 0.000 0.211 507 L C 2.281 179.198 176.870 0.079 0.000 1.071 507 L CA 1.229 56.106 54.840 0.062 0.000 0.749 507 L CB -0.507 41.566 42.059 0.022 0.000 0.890 507 L HN 0.295 nan 8.230 nan 0.000 0.431 508 L N -0.716 120.543 121.223 0.059 0.000 2.093 508 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 508 L C 2.517 179.428 176.870 0.068 0.000 1.085 508 L CA 0.899 55.775 54.840 0.059 0.000 0.755 508 L CB -0.408 41.679 42.059 0.047 0.000 0.904 508 L HN 0.287 nan 8.230 nan 0.000 0.435 509 L N -0.329 120.932 121.223 0.063 0.000 2.083 509 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 509 L C 2.490 179.409 176.870 0.082 0.000 1.083 509 L CA 1.240 56.115 54.840 0.058 0.000 0.752 509 L CB -0.364 41.720 42.059 0.041 0.000 0.899 509 L HN 0.221 nan 8.230 nan 0.000 0.433 510 I N -0.186 120.450 120.570 0.110 0.000 2.335 510 I HA -0.338 3.832 4.170 -0.001 0.000 0.251 510 I C 2.353 178.564 176.117 0.157 0.000 1.129 510 I CA 1.230 62.624 61.300 0.155 0.000 1.402 510 I CB -0.209 37.935 38.000 0.239 0.000 1.069 510 I HN 0.240 nan 8.210 nan 0.000 0.424 511 L N -0.384 120.914 121.223 0.125 0.000 2.127 511 L HA -0.225 4.115 4.340 -0.001 0.000 0.211 511 L C 2.578 179.498 176.870 0.083 0.000 1.089 511 L CA 1.139 56.037 54.840 0.096 0.000 0.757 511 L CB -0.751 41.354 42.059 0.077 0.000 0.899 511 L HN 0.232 nan 8.230 nan 0.000 0.434 512 S N -1.245 114.509 115.700 0.089 0.000 2.382 512 S HA -0.229 4.241 4.470 -0.001 0.000 0.228 512 S C 1.916 176.587 174.600 0.119 0.000 1.027 512 S CA 1.257 59.507 58.200 0.084 0.000 0.991 512 S CB -0.341 62.899 63.200 0.066 0.000 0.823 512 S HN 0.515 nan 8.310 nan 0.000 0.469 513 H N 1.458 120.542 119.070 0.023 0.000 2.389 513 H HA 0.124 4.679 4.556 -0.001 0.000 0.299 513 H C 1.794 177.152 175.328 0.049 0.000 1.081 513 H CA 1.405 57.465 56.048 0.019 0.000 1.345 513 H CB -0.381 29.370 29.762 -0.019 0.000 1.393 513 H HN 0.346 nan 8.280 nan 0.000 0.520 514 I N -0.312 120.234 120.570 -0.041 0.000 2.226 514 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 514 I C 2.617 178.674 176.117 -0.101 0.000 1.100 514 I CA 1.252 62.487 61.300 -0.110 0.000 1.374 514 I CB -0.252 37.732 38.000 -0.027 0.000 1.057 514 I HN 0.162 nan 8.210 nan 0.000 0.413 515 R N 0.654 121.134 120.500 -0.032 0.000 2.096 515 R HA -0.270 4.069 4.340 -0.001 0.000 0.240 515 R C 2.340 178.611 176.300 -0.048 0.000 1.139 515 R CA 2.056 58.137 56.100 -0.031 0.000 0.952 515 R CB -0.901 29.408 30.300 0.014 0.000 0.854 515 R HN 0.418 nan 8.270 nan 0.000 0.436 516 H N -0.421 118.583 119.070 -0.110 0.000 2.265 516 H HA -0.139 4.417 4.556 -0.001 0.000 0.295 516 H C 1.938 177.166 175.328 -0.166 0.000 1.084 516 H CA 2.866 58.846 56.048 -0.115 0.000 1.261 516 H CB -0.188 29.529 29.762 -0.075 0.000 1.360 516 H HN 0.182 nan 8.280 nan 0.000 0.487 517 M N -0.754 118.724 119.600 -0.204 0.000 2.106 517 M HA -0.246 4.234 4.480 -0.001 0.000 0.259 517 M C 2.689 178.856 176.300 -0.222 0.000 1.068 517 M CA 1.874 57.030 55.300 -0.241 0.000 1.100 517 M CB -0.440 31.986 32.600 -0.290 0.000 1.351 517 M HN 0.353 nan 8.290 nan 0.000 0.404 518 S N 0.786 116.359 115.700 -0.212 0.000 2.353 518 S HA -0.177 4.292 4.470 -0.001 0.000 0.222 518 S C 1.679 176.153 174.600 -0.209 0.000 1.035 518 S CA 1.782 59.847 58.200 -0.225 0.000 1.025 518 S CB -0.361 62.704 63.200 -0.224 0.000 0.902 518 S HN 0.453 nan 8.310 nan 0.000 0.440 519 N N 1.453 120.032 118.700 -0.201 0.000 2.069 519 N HA -0.088 4.652 4.740 -0.001 0.000 0.191 519 N C 1.694 177.081 175.510 -0.204 0.000 1.031 519 N CA 1.164 54.096 53.050 -0.196 0.000 0.852 519 N CB -0.499 37.876 38.487 -0.186 0.000 1.018 519 N HN 0.311 nan 8.380 nan 0.000 0.423 520 K N 0.856 121.101 120.400 -0.259 0.000 2.044 520 K HA -0.060 4.260 4.320 -0.001 0.000 0.210 520 K C 2.076 178.626 176.600 -0.083 0.000 1.049 520 K CA 1.198 57.375 56.287 -0.183 0.000 0.927 520 K CB -1.200 31.181 32.500 -0.198 0.000 0.713 520 K HN 0.309 nan 8.250 nan 0.000 0.443 521 G N 1.379 110.120 108.800 -0.099 0.000 2.514 521 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 521 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 521 G C 1.513 176.430 174.900 0.029 0.000 1.198 521 G CA 1.307 46.386 45.100 -0.035 0.000 0.780 521 G HN 0.145 nan 8.290 nan 0.000 0.565 522 M N 0.499 120.071 119.600 -0.046 0.000 2.082 522 M HA -0.076 4.403 4.480 -0.001 0.000 0.258 522 M C 2.272 178.516 176.300 -0.093 0.000 1.069 522 M CA 1.559 56.833 55.300 -0.043 0.000 1.102 522 M CB -1.377 31.131 32.600 -0.153 0.000 1.336 522 M HN 0.490 nan 8.290 nan 0.000 0.404 523 E N -0.433 119.693 120.200 -0.123 0.000 2.086 523 E HA -0.285 4.064 4.350 -0.001 0.000 0.200 523 E C 2.186 178.824 176.600 0.063 0.000 1.012 523 E CA 1.572 57.924 56.400 -0.079 0.000 0.812 523 E CB -0.267 29.396 29.700 -0.062 0.000 0.743 523 E HN 0.559 nan 8.360 nan 0.000 0.453 524 H N 0.425 119.502 119.070 0.012 0.000 2.389 524 H HA -0.086 4.470 4.556 -0.001 0.000 0.299 524 H C 2.273 177.668 175.328 0.112 0.000 1.081 524 H CA 1.367 57.447 56.048 0.054 0.000 1.345 524 H CB 0.011 29.795 29.762 0.036 0.000 1.393 524 H HN 0.220 nan 8.280 nan 0.000 0.520 525 L N -0.294 121.025 121.223 0.161 0.000 2.012 525 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 525 L C 2.509 179.495 176.870 0.193 0.000 1.073 525 L CA 1.502 56.448 54.840 0.176 0.000 0.748 525 L CB -0.923 41.326 42.059 0.316 0.000 0.891 525 L HN 0.317 nan 8.230 nan 0.000 0.431 526 Y N -0.004 120.293 120.300 -0.005 0.000 2.274 526 Y HA -0.241 4.309 4.550 -0.001 0.000 0.290 526 Y C 2.935 178.812 175.900 -0.037 0.000 1.145 526 Y CA 1.007 59.103 58.100 -0.006 0.000 1.203 526 Y CB -0.112 38.357 38.460 0.015 0.000 0.984 526 Y HN 0.320 nan 8.280 nan 0.000 0.533 527 S N -1.181 114.571 115.700 0.087 0.000 2.558 527 S HA -0.005 4.465 4.470 -0.001 0.000 0.217 527 S C 1.400 175.950 174.600 -0.084 0.000 0.975 527 S CA 0.134 58.336 58.200 0.002 0.000 0.912 527 S CB -0.035 63.167 63.200 0.004 0.000 0.776 527 S HN 0.221 nan 8.310 nan 0.000 0.526 528 M N 0.924 120.438 119.600 -0.144 0.000 2.495 528 M HA 0.312 4.791 4.480 -0.001 0.000 0.237 528 M C 1.556 177.814 176.300 -0.070 0.000 1.131 528 M CA 0.720 55.929 55.300 -0.150 0.000 1.032 528 M CB -1.085 31.381 32.600 -0.224 0.000 1.513 528 M HN 0.624 nan 8.290 nan 0.000 0.488 529 K N -0.911 119.458 120.400 -0.053 0.000 3.209 529 K HA -0.200 4.120 4.320 -0.001 0.000 0.289 529 K C 0.801 177.366 176.600 -0.058 0.000 1.191 529 K CA 1.195 57.449 56.287 -0.054 0.000 0.851 529 K CB -3.426 29.049 32.500 -0.041 0.000 1.242 529 K HN 0.577 nan 8.250 nan 0.000 0.480 530 C N 1.300 120.574 119.300 -0.045 0.000 2.525 530 C HA 0.174 4.633 4.460 -0.001 0.000 0.313 530 C C 2.116 177.092 174.990 -0.023 0.000 1.311 530 C CA 0.087 59.095 59.018 -0.017 0.000 1.725 530 C CB -0.912 26.840 27.740 0.021 0.000 1.926 530 C HN 0.755 nan 8.230 nan 0.000 0.595 531 K N 1.965 122.287 120.400 -0.131 0.000 2.242 531 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 531 K C 1.446 177.988 176.600 -0.097 0.000 1.045 531 K CA 1.494 57.628 56.287 -0.256 0.000 0.930 531 K CB -0.257 31.952 32.500 -0.485 0.000 0.726 531 K HN 0.699 nan 8.250 nan 0.000 0.462 532 N N 1.107 119.769 118.700 -0.062 0.000 2.309 532 N HA -0.103 4.637 4.740 -0.001 0.000 0.182 532 N C 1.611 177.107 175.510 -0.023 0.000 1.018 532 N CA 1.151 54.176 53.050 -0.041 0.000 0.876 532 N CB -0.316 38.150 38.487 -0.035 0.000 0.972 532 N HN 0.041 nan 8.380 nan 0.000 0.434 533 V N 1.305 121.227 119.914 0.013 0.000 3.380 533 V HA -0.011 4.109 4.120 -0.001 0.000 0.268 533 V C 1.074 177.134 176.094 -0.057 0.000 1.168 533 V CA 0.351 62.660 62.300 0.014 0.000 1.156 533 V CB -0.550 31.330 31.823 0.094 0.000 0.785 533 V HN 0.007 nan 8.190 nan 0.000 0.487 534 V N 2.371 122.269 119.914 -0.026 0.000 2.637 534 V HA 0.178 4.298 4.120 -0.001 0.000 0.296 534 V C -1.985 173.926 176.094 -0.304 0.000 1.046 534 V CA -1.354 60.869 62.300 -0.129 0.000 1.066 534 V CB 0.667 32.571 31.823 0.134 0.000 0.968 534 V HN 0.348 nan 8.190 nan 0.000 0.483 535 P HA 0.227 nan 4.420 nan 0.000 0.276 535 P C -0.259 176.912 177.300 -0.215 0.000 1.243 535 P CA -0.148 62.701 63.100 -0.418 0.000 0.768 535 P CB 0.655 32.007 31.700 -0.580 0.000 0.856 536 S N 2.729 118.372 115.700 -0.095 0.000 2.632 536 S HA 0.128 4.598 4.470 -0.001 0.000 0.267 536 S C 1.056 175.689 174.600 0.055 0.000 1.276 536 S CA -0.396 57.813 58.200 0.014 0.000 0.998 536 S CB 0.246 63.468 63.200 0.036 0.000 0.953 536 S HN 0.466 nan 8.310 nan 0.000 0.547 537 Y N 1.218 121.529 120.300 0.018 0.000 2.114 537 Y HA -0.242 4.307 4.550 -0.001 0.000 0.282 537 Y C 1.833 177.748 175.900 0.026 0.000 1.165 537 Y CA 2.564 60.689 58.100 0.040 0.000 1.148 537 Y CB -0.450 38.056 38.460 0.075 0.000 0.972 537 Y HN 0.742 nan 8.280 nan 0.000 0.504 538 D N -0.030 120.463 120.400 0.155 0.000 2.103 538 D HA -0.170 4.469 4.640 -0.001 0.000 0.199 538 D C 2.229 178.507 176.300 -0.037 0.000 0.978 538 D CA 1.267 55.301 54.000 0.057 0.000 0.829 538 D CB -0.632 40.235 40.800 0.111 0.000 0.981 538 D HN 0.362 nan 8.370 nan 0.000 0.464 539 L N 1.404 122.609 121.223 -0.029 0.000 2.034 539 L HA -0.222 4.118 4.340 -0.001 0.000 0.217 539 L C 2.260 179.079 176.870 -0.085 0.000 1.077 539 L CA 1.571 56.376 54.840 -0.058 0.000 0.769 539 L CB -0.950 41.065 42.059 -0.073 0.000 0.890 539 L HN 0.039 nan 8.230 nan 0.000 0.435 540 L N -1.775 119.379 121.223 -0.116 0.000 2.056 540 L HA -0.203 4.136 4.340 -0.001 0.000 0.207 540 L C 2.435 179.218 176.870 -0.144 0.000 1.078 540 L CA 0.971 55.736 54.840 -0.125 0.000 0.749 540 L CB -0.570 41.409 42.059 -0.134 0.000 0.901 540 L HN 0.365 nan 8.230 nan 0.000 0.433 541 L N 0.137 121.223 121.223 -0.228 0.000 2.083 541 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 541 L C 2.470 179.279 176.870 -0.102 0.000 1.083 541 L CA 1.750 56.462 54.840 -0.212 0.000 0.752 541 L CB -0.523 41.372 42.059 -0.275 0.000 0.899 541 L HN 0.331 nan 8.230 nan 0.000 0.433 542 E N -1.181 118.974 120.200 -0.076 0.000 2.072 542 E HA -0.224 4.126 4.350 -0.001 0.000 0.190 542 E C 2.173 178.750 176.600 -0.038 0.000 0.982 542 E CA 1.370 57.743 56.400 -0.044 0.000 0.803 542 E CB -0.466 29.214 29.700 -0.033 0.000 0.755 542 E HN 0.512 nan 8.360 nan 0.000 0.453 543 M N 0.823 120.397 119.600 -0.043 0.000 2.117 543 M HA -0.128 4.352 4.480 -0.001 0.000 0.262 543 M C 2.394 178.684 176.300 -0.017 0.000 1.065 543 M CA 1.328 56.610 55.300 -0.030 0.000 1.114 543 M CB -0.294 32.288 32.600 -0.030 0.000 1.361 543 M HN 0.102 nan 8.290 nan 0.000 0.408 544 L N 0.077 121.289 121.223 -0.018 0.000 2.017 544 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 544 L C 1.976 178.843 176.870 -0.005 0.000 1.073 544 L CA 1.194 56.036 54.840 0.003 0.000 0.745 544 L CB -0.681 41.377 42.059 -0.001 0.000 0.894 544 L HN 0.253 nan 8.230 nan 0.000 0.432 545 D N 0.414 120.802 120.400 -0.020 0.000 2.178 545 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 545 D C 1.354 177.646 176.300 -0.012 0.000 0.980 545 D CA 0.954 54.943 54.000 -0.018 0.000 0.842 545 D CB -0.396 40.390 40.800 -0.023 0.000 0.948 545 D HN 0.334 nan 8.370 nan 0.000 0.472 546 A N 0.000 122.813 122.820 -0.012 0.000 2.254 546 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 546 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 546 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486