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 2qa8_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEXXXX XXFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAHR 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 0.000 174.629 174.600 0.049 0.000 1.055 305 S CA 0.000 58.216 58.200 0.027 0.000 1.107 305 S CB 0.000 63.270 63.200 0.117 0.000 0.593 306 L N 3.480 124.724 121.223 0.035 0.000 2.478 306 L HA 0.220 4.571 4.340 0.018 0.000 0.223 306 L C 2.730 179.615 176.870 0.024 0.000 1.140 306 L CA 1.735 56.589 54.840 0.022 0.000 0.842 306 L CB -2.238 39.827 42.059 0.010 0.000 0.953 306 L HN 0.869 nan 8.230 nan 0.000 0.452 307 A N 0.247 123.092 122.820 0.042 0.000 1.908 307 A HA -0.186 4.145 4.320 0.018 0.000 0.218 307 A C 2.264 179.853 177.584 0.008 0.000 1.181 307 A CA 1.406 53.453 52.037 0.018 0.000 0.627 307 A CB -0.541 18.468 19.000 0.015 0.000 0.818 307 A HN 0.324 nan 8.150 nan 0.000 0.445 308 L N 0.624 121.867 121.223 0.033 0.000 2.275 308 L HA -0.081 4.270 4.340 0.018 0.000 0.215 308 L C 2.533 179.407 176.870 0.007 0.000 1.119 308 L CA 1.943 56.795 54.840 0.022 0.000 0.790 308 L CB -0.260 41.831 42.059 0.053 0.000 0.919 308 L HN 0.532 nan 8.230 nan 0.000 0.443 309 S N -2.058 113.646 115.700 0.007 0.000 2.575 309 S HA 0.132 4.613 4.470 0.018 0.000 0.215 309 S C 0.683 175.275 174.600 -0.014 0.000 0.966 309 S CA -0.436 57.763 58.200 -0.002 0.000 0.911 309 S CB -0.313 62.888 63.200 0.001 0.000 0.780 309 S HN 0.033 nan 8.310 nan 0.000 0.514 310 L N 4.142 125.354 121.223 -0.018 0.000 2.485 310 L HA 0.236 4.587 4.340 0.018 0.000 0.275 310 L C 1.267 178.110 176.870 -0.046 0.000 1.207 310 L CA 0.416 55.238 54.840 -0.030 0.000 0.855 310 L CB 0.231 42.271 42.059 -0.032 0.000 1.114 310 L HN 0.454 nan 8.230 nan 0.000 0.485 311 T N 0.231 114.751 114.554 -0.057 0.000 2.698 311 T HA 0.390 4.752 4.350 0.018 0.000 0.295 311 T C 1.242 175.867 174.700 -0.124 0.000 1.007 311 T CA -0.099 61.945 62.100 -0.093 0.000 0.980 311 T CB 0.543 69.353 68.868 -0.096 0.000 1.036 311 T HN 0.613 nan 8.240 nan 0.000 0.526 312 A N 0.269 122.955 122.820 -0.224 0.000 1.930 312 A HA -0.025 4.306 4.320 0.018 0.000 0.217 312 A C 2.106 179.596 177.584 -0.158 0.000 1.175 312 A CA 1.393 53.281 52.037 -0.249 0.000 0.627 312 A CB -0.964 17.702 19.000 -0.557 0.000 0.815 312 A HN 0.902 nan 8.150 nan 0.000 0.443 313 D N -0.274 120.031 120.400 -0.159 0.000 2.144 313 D HA -0.147 4.504 4.640 0.018 0.000 0.199 313 D C 2.158 178.441 176.300 -0.029 0.000 0.984 313 D CA 1.438 55.410 54.000 -0.045 0.000 0.834 313 D CB -0.295 40.495 40.800 -0.016 0.000 0.955 313 D HN 0.631 nan 8.370 nan 0.000 0.465 314 Q N -0.308 119.467 119.800 -0.042 0.000 2.123 314 Q HA -0.098 4.253 4.340 0.018 0.000 0.199 314 Q C 2.080 178.063 176.000 -0.028 0.000 0.966 314 Q CA 0.766 56.552 55.803 -0.028 0.000 0.845 314 Q CB -0.079 28.641 28.738 -0.029 0.000 0.907 314 Q HN 0.155 nan 8.270 nan 0.000 0.439 315 M N 0.459 120.034 119.600 -0.041 0.000 2.065 315 M HA -0.152 4.339 4.480 0.018 0.000 0.259 315 M C 1.956 178.239 176.300 -0.028 0.000 1.069 315 M CA 1.559 56.836 55.300 -0.039 0.000 1.110 315 M CB -0.388 32.183 32.600 -0.048 0.000 1.328 315 M HN 0.002 nan 8.290 nan 0.000 0.405 316 V N -0.306 119.597 119.914 -0.020 0.000 2.332 316 V HA -0.278 3.853 4.120 0.018 0.000 0.248 316 V C 2.381 178.476 176.094 0.002 0.000 1.055 316 V CA 2.091 64.388 62.300 -0.006 0.000 1.038 316 V CB -1.139 30.691 31.823 0.012 0.000 0.651 316 V HN 0.567 nan 8.190 nan 0.000 0.450 317 S N 0.021 115.724 115.700 0.004 0.000 2.345 317 S HA -0.151 4.330 4.470 0.018 0.000 0.220 317 S C 2.267 176.875 174.600 0.012 0.000 1.031 317 S CA 1.392 59.599 58.200 0.012 0.000 0.996 317 S CB -0.555 62.651 63.200 0.010 0.000 0.882 317 S HN 0.654 nan 8.310 nan 0.000 0.445 318 A N 1.723 124.544 122.820 0.001 0.000 1.892 318 A HA -0.108 4.223 4.320 0.018 0.000 0.218 318 A C 2.148 179.735 177.584 0.005 0.000 1.188 318 A CA 1.436 53.471 52.037 -0.003 0.000 0.631 318 A CB -0.941 18.046 19.000 -0.021 0.000 0.822 318 A HN 0.447 nan 8.150 nan 0.000 0.447 319 L N -0.874 120.350 121.223 0.001 0.000 1.989 319 L HA -0.217 4.134 4.340 0.018 0.000 0.211 319 L C 2.661 179.570 176.870 0.065 0.000 1.071 319 L CA 1.465 56.320 54.840 0.026 0.000 0.749 319 L CB -0.694 41.364 42.059 -0.002 0.000 0.890 319 L HN 0.384 nan 8.230 nan 0.000 0.431 320 L N -0.386 120.864 121.223 0.044 0.000 2.079 320 L HA -0.271 4.080 4.340 0.018 0.000 0.210 320 L C 2.000 178.917 176.870 0.078 0.000 1.081 320 L CA 1.448 56.324 54.840 0.060 0.000 0.752 320 L CB -0.566 41.522 42.059 0.048 0.000 0.896 320 L HN 0.284 nan 8.230 nan 0.000 0.433 321 D N -0.312 120.127 120.400 0.065 0.000 2.178 321 D HA -0.108 4.543 4.640 0.018 0.000 0.202 321 D C 2.029 178.384 176.300 0.092 0.000 0.974 321 D CA 1.096 55.136 54.000 0.067 0.000 0.841 321 D CB 0.057 40.884 40.800 0.045 0.000 0.953 321 D HN 0.310 nan 8.370 nan 0.000 0.478 322 A N 0.290 123.179 122.820 0.115 0.000 2.238 322 A HA -0.010 4.321 4.320 0.018 0.000 0.208 322 A C 0.705 178.482 177.584 0.322 0.000 1.177 322 A CA 0.164 52.304 52.037 0.171 0.000 0.804 322 A CB 0.021 19.072 19.000 0.085 0.000 0.823 322 A HN -0.013 nan 8.150 nan 0.000 0.482 323 E N 1.792 122.134 120.200 0.236 0.000 2.502 323 E HA 0.078 4.439 4.350 0.018 0.000 0.261 323 E C -2.124 174.555 176.600 0.132 0.000 0.974 323 E CA -0.967 55.534 56.400 0.168 0.000 0.936 323 E CB 0.346 30.117 29.700 0.119 0.000 0.926 323 E HN 0.377 nan 8.360 nan 0.000 0.459 324 P HA 0.253 nan 4.420 nan 0.000 0.276 324 P C -2.442 174.857 177.300 -0.001 0.000 1.252 324 P CA -1.225 61.905 63.100 0.050 0.000 0.802 324 P CB -0.254 31.443 31.700 -0.006 0.000 1.035 325 P HA 0.311 nan 4.420 nan 0.000 0.274 325 P C -0.144 177.099 177.300 -0.095 0.000 1.237 325 P CA -0.159 62.886 63.100 -0.091 0.000 0.793 325 P CB 0.470 32.064 31.700 -0.176 0.000 0.977 326 I N 1.486 122.022 120.570 -0.056 0.000 2.352 326 I HA 0.171 4.352 4.170 0.018 0.000 0.290 326 I C 0.538 176.606 176.117 -0.082 0.000 1.036 326 I CA -0.396 60.858 61.300 -0.076 0.000 1.336 326 I CB 0.187 38.133 38.000 -0.090 0.000 1.407 326 I HN 0.073 nan 8.210 nan 0.000 0.497 327 L N 6.400 127.576 121.223 -0.080 0.000 2.387 327 L HA 0.427 4.778 4.340 0.018 0.000 0.266 327 L C -0.686 176.152 176.870 -0.053 0.000 1.059 327 L CA -0.773 54.067 54.840 0.000 0.000 0.801 327 L CB 0.887 42.964 42.059 0.030 0.000 1.223 327 L HN 0.394 nan 8.230 nan 0.000 0.456 328 Y N -0.173 120.139 120.300 0.020 0.000 2.376 328 Y HA 0.184 4.746 4.550 0.019 0.000 0.325 328 Y C 0.774 176.700 175.900 0.044 0.000 1.199 328 Y CA 0.059 58.176 58.100 0.028 0.000 1.206 328 Y CB 1.892 40.363 38.460 0.019 0.000 1.229 328 Y HN 0.492 nan 8.280 nan 0.000 0.480 329 S N 1.271 117.074 115.700 0.171 0.000 2.585 329 S HA 0.124 4.605 4.470 0.018 0.000 0.273 329 S C -0.206 174.474 174.600 0.132 0.000 1.339 329 S CA -0.503 57.776 58.200 0.131 0.000 1.028 329 S CB 0.592 63.858 63.200 0.111 0.000 0.906 329 S HN 0.724 nan 8.310 nan 0.000 0.528 338 S N 0.948 116.762 115.700 0.191 0.000 2.718 338 S HA 0.466 4.947 4.470 0.018 0.000 0.300 338 S C 1.168 175.765 174.600 -0.005 0.000 1.117 338 S CA -0.274 57.967 58.200 0.068 0.000 1.002 338 S CB 2.270 65.500 63.200 0.051 0.000 1.092 338 S HN 0.670 nan 8.310 nan 0.000 0.542 339 E N 0.798 120.978 120.200 -0.033 0.000 2.070 339 E HA -0.239 4.122 4.350 0.018 0.000 0.197 339 E C 2.024 178.596 176.600 -0.047 0.000 1.004 339 E CA 1.555 57.918 56.400 -0.062 0.000 0.805 339 E CB -0.620 29.051 29.700 -0.048 0.000 0.744 339 E HN 0.792 nan 8.360 nan 0.000 0.451 340 A N 0.828 123.638 122.820 -0.018 0.000 1.902 340 A HA -0.203 4.128 4.320 0.018 0.000 0.217 340 A C 2.387 179.977 177.584 0.010 0.000 1.181 340 A CA 2.235 54.268 52.037 -0.007 0.000 0.623 340 A CB -0.813 18.187 19.000 0.001 0.000 0.818 340 A HN 0.497 nan 8.150 nan 0.000 0.443 341 S N -1.021 114.704 115.700 0.041 0.000 2.368 341 S HA -0.124 4.357 4.470 0.018 0.000 0.224 341 S C 2.075 176.727 174.600 0.086 0.000 1.029 341 S CA 1.526 59.782 58.200 0.095 0.000 0.988 341 S CB -0.473 62.833 63.200 0.176 0.000 0.838 341 S HN 0.384 nan 8.310 nan 0.000 0.462 342 M N 0.479 120.068 119.600 -0.018 0.000 2.086 342 M HA 0.005 4.496 4.480 0.018 0.000 0.261 342 M C 2.180 178.405 176.300 -0.125 0.000 1.067 342 M CA 1.432 56.609 55.300 -0.204 0.000 1.116 342 M CB -0.747 31.544 32.600 -0.514 0.000 1.348 342 M HN 0.345 nan 8.290 nan 0.000 0.407 343 M N -0.382 119.169 119.600 -0.082 0.000 2.149 343 M HA -0.119 4.372 4.480 0.018 0.000 0.261 343 M C 2.216 178.512 176.300 -0.006 0.000 1.064 343 M CA 1.678 56.958 55.300 -0.034 0.000 1.102 343 M CB -2.108 30.486 32.600 -0.011 0.000 1.369 343 M HN 0.340 nan 8.290 nan 0.000 0.408 344 G N 0.018 108.823 108.800 0.007 0.000 2.421 344 G HA2 -0.172 3.799 3.960 0.018 0.000 0.216 344 G HA3 -0.172 3.799 3.960 0.018 0.000 0.216 344 G C 1.484 176.404 174.900 0.034 0.000 1.171 344 G CA 0.460 45.576 45.100 0.027 0.000 0.775 344 G HN 0.298 nan 8.290 nan 0.000 0.543 345 L N 0.085 121.331 121.223 0.039 0.000 1.971 345 L HA -0.052 4.299 4.340 0.018 0.000 0.215 345 L C 2.888 179.761 176.870 0.004 0.000 1.072 345 L CA 1.137 56.002 54.840 0.041 0.000 0.758 345 L CB -1.145 40.956 42.059 0.071 0.000 0.889 345 L HN 0.096 nan 8.230 nan 0.000 0.433 346 L N -0.802 120.386 121.223 -0.059 0.000 2.012 346 L HA -0.220 4.131 4.340 0.018 0.000 0.210 346 L C 2.664 179.560 176.870 0.044 0.000 1.073 346 L CA 2.421 57.215 54.840 -0.075 0.000 0.748 346 L CB -1.649 40.328 42.059 -0.137 0.000 0.891 346 L HN 0.549 nan 8.230 nan 0.000 0.431 347 T N -3.684 110.903 114.554 0.055 0.000 2.904 347 T HA -0.140 4.221 4.350 0.018 0.000 0.267 347 T C 1.811 176.560 174.700 0.080 0.000 1.059 347 T CA 1.024 63.178 62.100 0.089 0.000 1.137 347 T CB -0.513 68.400 68.868 0.074 0.000 0.879 347 T HN 0.318 nan 8.240 nan 0.000 0.467 348 N N 1.183 119.922 118.700 0.064 0.000 2.106 348 N HA -0.098 4.653 4.740 0.018 0.000 0.188 348 N C 1.978 177.538 175.510 0.083 0.000 1.029 348 N CA 1.199 54.288 53.050 0.065 0.000 0.848 348 N CB -0.377 38.145 38.487 0.058 0.000 1.007 348 N HN 0.288 nan 8.380 nan 0.000 0.423 349 L N 1.802 123.080 121.223 0.091 0.000 1.990 349 L HA -0.131 4.220 4.340 0.018 0.000 0.213 349 L C 2.498 179.449 176.870 0.135 0.000 1.072 349 L CA 2.261 57.168 54.840 0.113 0.000 0.755 349 L CB -1.319 40.810 42.059 0.118 0.000 0.889 349 L HN 0.253 nan 8.230 nan 0.000 0.432 350 A N -1.025 121.888 122.820 0.155 0.000 1.940 350 A HA -0.311 4.020 4.320 0.018 0.000 0.219 350 A C 2.095 179.770 177.584 0.152 0.000 1.176 350 A CA 2.044 54.201 52.037 0.199 0.000 0.631 350 A CB -1.068 18.101 19.000 0.281 0.000 0.814 350 A HN 0.644 nan 8.150 nan 0.000 0.446 351 D N -1.044 119.416 120.400 0.101 0.000 2.117 351 D HA -0.129 4.522 4.640 0.018 0.000 0.198 351 D C 2.169 178.511 176.300 0.069 0.000 0.982 351 D CA 1.299 55.330 54.000 0.051 0.000 0.828 351 D CB -0.101 40.719 40.800 0.032 0.000 0.967 351 D HN 0.421 nan 8.370 nan 0.000 0.464 352 R N -0.037 120.523 120.500 0.101 0.000 2.090 352 R HA -0.022 4.329 4.340 0.018 0.000 0.228 352 R C 2.322 178.748 176.300 0.210 0.000 1.110 352 R CA 1.159 57.340 56.100 0.135 0.000 0.973 352 R CB -0.102 30.286 30.300 0.146 0.000 0.869 352 R HN 0.365 nan 8.270 nan 0.000 0.440 353 E N 0.731 121.047 120.200 0.192 0.000 2.110 353 E HA -0.181 4.180 4.350 0.018 0.000 0.193 353 E C 2.062 178.780 176.600 0.197 0.000 0.988 353 E CA 0.797 57.323 56.400 0.209 0.000 0.804 353 E CB -0.076 29.717 29.700 0.154 0.000 0.745 353 E HN 0.283 nan 8.360 nan 0.000 0.458 354 L N 0.680 121.994 121.223 0.151 0.000 2.043 354 L HA -0.249 4.102 4.340 0.018 0.000 0.212 354 L C 2.444 179.368 176.870 0.089 0.000 1.075 354 L CA 1.070 55.979 54.840 0.115 0.000 0.752 354 L CB -0.365 41.715 42.059 0.034 0.000 0.891 354 L HN 0.091 nan 8.230 nan 0.000 0.432 355 V N -1.154 118.788 119.914 0.046 0.000 2.407 355 V HA -0.304 3.827 4.120 0.018 0.000 0.248 355 V C 2.128 178.192 176.094 -0.050 0.000 1.055 355 V CA 1.924 64.200 62.300 -0.039 0.000 1.049 355 V CB -0.905 30.839 31.823 -0.131 0.000 0.662 355 V HN 0.494 nan 8.190 nan 0.000 0.455 356 H N -1.095 118.025 119.070 0.083 0.000 2.462 356 H HA -0.007 4.560 4.556 0.018 0.000 0.292 356 H C 2.114 177.526 175.328 0.139 0.000 1.049 356 H CA 1.496 57.603 56.048 0.098 0.000 1.334 356 H CB -0.134 29.678 29.762 0.083 0.000 1.404 356 H HN 0.306 nan 8.280 nan 0.000 0.544 357 M N 0.218 119.962 119.600 0.240 0.000 2.159 357 M HA -0.134 4.357 4.480 0.018 0.000 0.263 357 M C 1.588 178.084 176.300 0.327 0.000 1.063 357 M CA 1.590 57.051 55.300 0.267 0.000 1.110 357 M CB 0.008 32.732 32.600 0.205 0.000 1.374 357 M HN 0.276 nan 8.290 nan 0.000 0.411 358 I N 0.699 121.385 120.570 0.194 0.000 2.286 358 I HA -0.324 3.857 4.170 0.018 0.000 0.248 358 I C 1.769 177.946 176.117 0.099 0.000 1.115 358 I CA 0.974 62.350 61.300 0.127 0.000 1.392 358 I CB -0.730 37.324 38.000 0.090 0.000 1.065 358 I HN 0.383 nan 8.210 nan 0.000 0.418 359 N N 0.214 118.990 118.700 0.126 0.000 2.142 359 N HA -0.229 4.522 4.740 0.018 0.000 0.186 359 N C 1.448 177.030 175.510 0.120 0.000 1.023 359 N CA 1.237 54.352 53.050 0.109 0.000 0.852 359 N CB -0.557 38.006 38.487 0.126 0.000 0.998 359 N HN 0.520 nan 8.380 nan 0.000 0.424 360 W N 2.154 123.449 121.300 -0.009 0.000 2.355 360 W HA -0.085 4.585 4.660 0.017 0.000 0.309 360 W C 2.258 178.695 176.519 -0.138 0.000 1.206 360 W CA 2.258 59.574 57.345 -0.047 0.000 1.284 360 W CB -0.487 28.954 29.460 -0.032 0.000 1.145 360 W HN 0.063 nan 8.180 nan 0.000 0.502 361 A N 0.821 123.366 122.820 -0.458 0.000 1.892 361 A HA -0.264 4.067 4.320 0.018 0.000 0.218 361 A C 1.887 178.946 177.584 -0.875 0.000 1.188 361 A CA 2.305 53.667 52.037 -1.126 0.000 0.631 361 A CB -0.922 17.496 19.000 -0.971 0.000 0.822 361 A HN 0.324 nan 8.150 nan 0.000 0.447 362 K N -0.621 119.583 120.400 -0.327 0.000 2.360 362 K HA -0.034 4.297 4.320 0.018 0.000 0.201 362 K C 1.858 178.397 176.600 -0.103 0.000 1.046 362 K CA 1.008 57.271 56.287 -0.040 0.000 0.945 362 K CB -0.090 32.434 32.500 0.039 0.000 0.750 362 K HN 0.471 nan 8.250 nan 0.000 0.464 363 R N -0.279 120.079 120.500 -0.237 0.000 2.317 363 R HA 0.120 4.471 4.340 0.018 0.000 0.208 363 R C -0.382 175.757 176.300 -0.268 0.000 0.914 363 R CA -0.060 55.926 56.100 -0.189 0.000 1.060 363 R CB 0.612 30.841 30.300 -0.118 0.000 1.015 363 R HN -0.099 nan 8.270 nan 0.000 0.498 364 V N 3.907 123.558 119.914 -0.439 0.000 2.427 364 V HA 0.125 4.256 4.120 0.018 0.000 0.268 364 V C -2.083 173.909 176.094 -0.171 0.000 1.046 364 V CA -1.839 60.217 62.300 -0.408 0.000 0.970 364 V CB 0.811 32.229 31.823 -0.675 0.000 1.001 364 V HN -0.033 nan 8.190 nan 0.000 0.476 365 P HA 0.157 nan 4.420 nan 0.000 0.261 365 P C 1.071 178.345 177.300 -0.043 0.000 1.173 365 P CA 1.642 64.707 63.100 -0.059 0.000 0.760 365 P CB 0.522 32.187 31.700 -0.058 0.000 0.783 366 G N 2.457 111.259 108.800 0.004 0.000 2.358 366 G HA2 -0.386 3.585 3.960 0.018 0.000 0.224 366 G HA3 -0.386 3.585 3.960 0.018 0.000 0.224 366 G C 0.978 175.919 174.900 0.068 0.000 1.073 366 G CA 0.235 45.336 45.100 0.001 0.000 0.635 366 G HN 0.477 nan 8.290 nan 0.000 0.509 367 F N 1.686 121.580 119.950 -0.093 0.000 2.065 367 F HA 0.020 4.557 4.527 0.017 0.000 0.298 367 F C 2.736 178.513 175.800 -0.037 0.000 1.112 367 F CA 2.840 60.792 58.000 -0.081 0.000 1.212 367 F CB -0.571 38.335 39.000 -0.156 0.000 0.975 367 F HN 0.233 nan 8.300 nan 0.000 0.476 368 V N 0.452 120.435 119.914 0.114 0.000 2.688 368 V HA -0.283 3.848 4.120 0.018 0.000 0.256 368 V C 1.653 177.727 176.094 -0.034 0.000 1.084 368 V CA 2.457 64.773 62.300 0.027 0.000 1.103 368 V CB -0.664 31.187 31.823 0.048 0.000 0.688 368 V HN 0.364 nan 8.190 nan 0.000 0.480 369 D N -0.236 120.168 120.400 0.006 0.000 2.312 369 D HA 0.043 4.694 4.640 0.018 0.000 0.211 369 D C 0.860 177.133 176.300 -0.045 0.000 0.964 369 D CA 0.422 54.430 54.000 0.013 0.000 0.877 369 D CB 0.037 40.937 40.800 0.167 0.000 0.924 369 D HN 0.397 nan 8.370 nan 0.000 0.515 370 L N 0.915 122.065 121.223 -0.121 0.000 2.418 370 L HA 0.140 4.491 4.340 0.018 0.000 0.265 370 L C 1.245 177.998 176.870 -0.195 0.000 1.143 370 L CA -0.559 54.175 54.840 -0.177 0.000 0.809 370 L CB 0.917 42.796 42.059 -0.300 0.000 1.124 370 L HN -0.085 nan 8.230 nan 0.000 0.456 371 T N -0.788 113.669 114.554 -0.162 0.000 2.900 371 T HA 0.086 4.447 4.350 0.018 0.000 0.307 371 T C 1.021 175.609 174.700 -0.187 0.000 1.065 371 T CA -0.509 61.517 62.100 -0.122 0.000 1.105 371 T CB 0.845 69.707 68.868 -0.011 0.000 0.979 371 T HN 0.600 nan 8.240 nan 0.000 0.544 372 L N 1.793 122.858 121.223 -0.263 0.000 2.127 372 L HA -0.103 4.248 4.340 0.018 0.000 0.211 372 L C 2.279 178.940 176.870 -0.349 0.000 1.089 372 L CA 1.845 56.478 54.840 -0.346 0.000 0.757 372 L CB -0.722 41.101 42.059 -0.393 0.000 0.899 372 L HN 0.890 nan 8.230 nan 0.000 0.434 373 H N -0.931 118.092 119.070 -0.078 0.000 2.428 373 H HA -0.052 4.515 4.556 0.018 0.000 0.296 373 H C 1.745 177.047 175.328 -0.043 0.000 1.062 373 H CA 1.214 57.230 56.048 -0.053 0.000 1.350 373 H CB -0.298 29.419 29.762 -0.076 0.000 1.403 373 H HN 0.402 nan 8.280 nan 0.000 0.533 374 D N 0.777 121.156 120.400 -0.036 0.000 2.123 374 D HA -0.120 4.531 4.640 0.018 0.000 0.200 374 D C 2.014 178.351 176.300 0.062 0.000 0.976 374 D CA 0.871 54.829 54.000 -0.070 0.000 0.831 374 D CB -0.200 40.409 40.800 -0.318 0.000 0.974 374 D HN 0.497 nan 8.370 nan 0.000 0.469 375 Q N 0.352 120.068 119.800 -0.140 0.000 2.096 375 Q HA -0.103 4.248 4.340 0.018 0.000 0.204 375 Q C 2.394 178.505 176.000 0.186 0.000 0.982 375 Q CA 0.918 56.605 55.803 -0.194 0.000 0.850 375 Q CB -0.060 28.447 28.738 -0.385 0.000 0.901 375 Q HN 0.149 nan 8.270 nan 0.000 0.422 376 V N 0.361 120.354 119.914 0.132 0.000 2.261 376 V HA -0.296 3.835 4.120 0.018 0.000 0.246 376 V C 2.181 178.415 176.094 0.234 0.000 1.047 376 V CA 2.324 64.725 62.300 0.169 0.000 1.015 376 V CB -0.706 31.186 31.823 0.116 0.000 0.642 376 V HN 0.433 nan 8.190 nan 0.000 0.446 377 H N -0.009 119.164 119.070 0.171 0.000 2.319 377 H HA -0.174 4.392 4.556 0.016 0.000 0.297 377 H C 2.023 177.494 175.328 0.239 0.000 1.097 377 H CA 2.152 58.327 56.048 0.211 0.000 1.285 377 H CB -0.299 29.632 29.762 0.282 0.000 1.368 377 H HN 0.325 nan 8.280 nan 0.000 0.495 378 L N -0.559 120.788 121.223 0.207 0.000 2.056 378 L HA -0.145 4.206 4.340 0.018 0.000 0.207 378 L C 2.597 179.575 176.870 0.180 0.000 1.078 378 L CA 0.935 55.861 54.840 0.143 0.000 0.749 378 L CB -0.365 41.888 42.059 0.323 0.000 0.901 378 L HN 0.317 nan 8.230 nan 0.000 0.433 379 L N -0.516 120.871 121.223 0.272 0.000 2.056 379 L HA -0.194 4.157 4.340 0.018 0.000 0.207 379 L C 2.532 179.600 176.870 0.330 0.000 1.078 379 L CA 1.252 56.265 54.840 0.289 0.000 0.749 379 L CB -0.333 41.895 42.059 0.282 0.000 0.901 379 L HN 0.274 nan 8.230 nan 0.000 0.433 380 E N -1.088 119.270 120.200 0.263 0.000 2.110 380 E HA -0.266 4.095 4.350 0.018 0.000 0.193 380 E C 2.290 179.171 176.600 0.468 0.000 0.988 380 E CA 1.404 58.002 56.400 0.329 0.000 0.804 380 E CB -0.135 29.674 29.700 0.183 0.000 0.745 380 E HN 0.505 nan 8.360 nan 0.000 0.458 381 C N -0.233 119.172 119.300 0.176 0.000 2.466 381 C HA 0.052 4.523 4.460 0.018 0.000 0.278 381 C C 2.548 177.672 174.990 0.223 0.000 1.288 381 C CA 1.122 60.204 59.018 0.107 0.000 1.722 381 C CB -0.461 27.193 27.740 -0.144 0.000 2.017 381 C HN 0.483 nan 8.230 nan 0.000 0.488 382 A N 0.081 123.022 122.820 0.201 0.000 2.303 382 A HA 0.127 4.458 4.320 0.018 0.000 0.217 382 A C 1.865 179.511 177.584 0.102 0.000 1.205 382 A CA 0.367 52.476 52.037 0.120 0.000 0.875 382 A CB -0.680 18.395 19.000 0.124 0.000 0.910 382 A HN 0.855 nan 8.150 nan 0.000 0.501 383 W N -0.344 121.027 121.300 0.118 0.000 2.321 383 W HA -0.226 4.447 4.660 0.022 0.000 0.306 383 W C 1.162 177.718 176.519 0.061 0.000 1.217 383 W CA 1.412 58.814 57.345 0.094 0.000 1.257 383 W CB -1.166 28.356 29.460 0.104 0.000 1.145 383 W HN 0.298 nan 8.180 nan 0.000 0.509 384 L N 1.674 122.311 121.223 -0.977 0.000 2.179 384 L HA -0.022 4.329 4.340 0.018 0.000 0.208 384 L C 2.622 179.274 176.870 -0.362 0.000 1.096 384 L CA 1.845 56.149 54.840 -0.894 0.000 0.779 384 L CB -0.816 40.431 42.059 -1.354 0.000 0.922 384 L HN -0.047 nan 8.230 nan 0.000 0.443 385 E N -0.186 119.854 120.200 -0.267 0.000 2.038 385 E HA -0.264 4.097 4.350 0.018 0.000 0.195 385 E C 2.228 178.798 176.600 -0.051 0.000 1.000 385 E CA 1.921 58.257 56.400 -0.108 0.000 0.803 385 E CB -0.281 29.388 29.700 -0.051 0.000 0.750 385 E HN 0.536 nan 8.360 nan 0.000 0.448 386 I N 1.195 121.744 120.570 -0.035 0.000 2.163 386 I HA -0.318 3.863 4.170 0.018 0.000 0.243 386 I C 2.464 178.555 176.117 -0.043 0.000 1.085 386 I CA 1.115 62.385 61.300 -0.050 0.000 1.347 386 I CB -0.307 37.672 38.000 -0.035 0.000 1.044 386 I HN 0.126 nan 8.210 nan 0.000 0.408 387 L N -0.406 120.814 121.223 -0.005 0.000 2.046 387 L HA -0.235 4.116 4.340 0.018 0.000 0.208 387 L C 2.649 179.525 176.870 0.010 0.000 1.077 387 L CA 1.540 56.397 54.840 0.029 0.000 0.747 387 L CB -0.435 41.678 42.059 0.090 0.000 0.896 387 L HN 0.302 nan 8.230 nan 0.000 0.432 388 M N -0.841 118.748 119.600 -0.019 0.000 2.200 388 M HA -0.203 4.288 4.480 0.018 0.000 0.265 388 M C 2.350 178.664 176.300 0.024 0.000 1.066 388 M CA 1.606 56.889 55.300 -0.028 0.000 1.127 388 M CB -0.189 32.382 32.600 -0.048 0.000 1.379 388 M HN 0.224 nan 8.290 nan 0.000 0.420 389 I N 0.203 120.827 120.570 0.090 0.000 2.286 389 I HA -0.189 3.992 4.170 0.018 0.000 0.248 389 I C 2.228 178.571 176.117 0.377 0.000 1.115 389 I CA 1.429 62.880 61.300 0.252 0.000 1.392 389 I CB -0.326 37.832 38.000 0.263 0.000 1.065 389 I HN 0.283 nan 8.210 nan 0.000 0.418 390 G N 0.978 109.941 108.800 0.272 0.000 2.433 390 G HA2 -0.311 3.660 3.960 0.018 0.000 0.216 390 G HA3 -0.311 3.660 3.960 0.018 0.000 0.216 390 G C 1.556 176.528 174.900 0.120 0.000 1.186 390 G CA 0.939 46.211 45.100 0.286 0.000 0.779 390 G HN 0.397 nan 8.290 nan 0.000 0.543 391 L N 0.817 122.038 121.223 -0.004 0.000 1.990 391 L HA -0.097 4.254 4.340 0.018 0.000 0.213 391 L C 2.796 179.564 176.870 -0.170 0.000 1.072 391 L CA 2.374 57.107 54.840 -0.178 0.000 0.755 391 L CB -0.835 41.028 42.059 -0.327 0.000 0.889 391 L HN 0.114 nan 8.230 nan 0.000 0.432 392 V N -0.195 119.675 119.914 -0.073 0.000 2.343 392 V HA -0.293 3.839 4.120 0.018 0.000 0.247 392 V C 2.169 178.316 176.094 0.088 0.000 1.051 392 V CA 2.238 64.503 62.300 -0.059 0.000 1.036 392 V CB -0.691 31.064 31.823 -0.112 0.000 0.654 392 V HN 0.802 nan 8.190 nan 0.000 0.451 393 W N 2.463 123.760 121.300 -0.005 0.000 2.333 393 W HA -0.279 4.391 4.660 0.017 0.000 0.316 393 W C 2.541 178.916 176.519 -0.240 0.000 1.215 393 W CA 2.321 59.541 57.345 -0.208 0.000 1.278 393 W CB -0.295 28.661 29.460 -0.839 0.000 1.154 393 W HN 0.353 nan 8.180 nan 0.000 0.486 394 R N 0.196 120.463 120.500 -0.389 0.000 2.235 394 R HA 0.009 4.360 4.340 0.018 0.000 0.213 394 R C 1.905 178.029 176.300 -0.294 0.000 1.059 394 R CA 1.458 57.272 56.100 -0.477 0.000 0.997 394 R CB -0.853 29.275 30.300 -0.286 0.000 0.884 394 R HN -0.067 nan 8.270 nan 0.000 0.462 395 S N 1.040 116.601 115.700 -0.231 0.000 2.522 395 S HA 0.091 4.572 4.470 0.018 0.000 0.227 395 S C 1.731 176.254 174.600 -0.127 0.000 0.986 395 S CA 0.432 58.545 58.200 -0.145 0.000 0.929 395 S CB -0.052 63.021 63.200 -0.211 0.000 0.769 395 S HN 0.248 nan 8.310 nan 0.000 0.529 396 M N 1.552 121.022 119.600 -0.217 0.000 2.106 396 M HA -0.198 4.293 4.480 0.018 0.000 0.259 396 M C 1.752 177.917 176.300 -0.225 0.000 1.068 396 M CA 1.578 56.759 55.300 -0.198 0.000 1.100 396 M CB -0.423 32.013 32.600 -0.274 0.000 1.351 396 M HN 0.431 nan 8.290 nan 0.000 0.404 397 E N -1.136 118.859 120.200 -0.341 0.000 2.370 397 E HA 0.033 4.394 4.350 0.018 0.000 0.194 397 E C -0.594 175.653 176.600 -0.588 0.000 1.057 397 E CA -0.013 56.138 56.400 -0.415 0.000 1.011 397 E CB -0.285 29.140 29.700 -0.459 0.000 1.132 397 E HN 0.559 nan 8.360 nan 0.000 0.450 398 H N 0.923 119.901 119.070 -0.154 0.000 2.429 398 H HA 0.270 4.837 4.556 0.018 0.000 0.231 398 H C -2.590 172.670 175.328 -0.113 0.000 1.416 398 H CA -2.145 53.827 56.048 -0.127 0.000 1.443 398 H CB 0.763 30.440 29.762 -0.142 0.000 1.591 398 H HN 0.199 nan 8.280 nan 0.000 0.507 399 P HA 0.015 nan 4.420 nan 0.000 0.264 399 P C 1.218 178.507 177.300 -0.019 0.000 1.183 399 P CA 1.131 64.210 63.100 -0.035 0.000 0.763 399 P CB 0.784 32.459 31.700 -0.041 0.000 0.807 400 G N 1.571 110.352 108.800 -0.032 0.000 2.168 400 G HA2 -0.280 3.691 3.960 0.018 0.000 0.263 400 G HA3 -0.280 3.691 3.960 0.018 0.000 0.263 400 G C -0.016 174.866 174.900 -0.030 0.000 0.977 400 G CA 0.286 45.372 45.100 -0.024 0.000 0.659 400 G HN 0.579 nan 8.290 nan 0.000 0.533 401 K N -0.756 119.615 120.400 -0.047 0.000 2.435 401 K HA 0.734 5.065 4.320 0.018 0.000 0.251 401 K C -0.472 176.027 176.600 -0.169 0.000 0.954 401 K CA -0.952 55.285 56.287 -0.083 0.000 0.820 401 K CB 2.034 34.496 32.500 -0.063 0.000 1.292 401 K HN 0.065 nan 8.250 nan 0.000 0.436 402 L N 3.159 124.231 121.223 -0.252 0.000 2.294 402 L HA 0.385 4.736 4.340 0.018 0.000 0.283 402 L C -0.469 176.172 176.870 -0.382 0.000 1.015 402 L CA -0.707 53.870 54.840 -0.439 0.000 0.831 402 L CB 1.141 42.756 42.059 -0.740 0.000 1.217 402 L HN 0.436 nan 8.230 nan 0.000 0.420 403 L N 3.396 124.388 121.223 -0.385 0.000 2.384 403 L HA 0.170 4.521 4.340 0.018 0.000 0.258 403 L C 0.727 177.418 176.870 -0.298 0.000 1.266 403 L CA 0.087 54.742 54.840 -0.309 0.000 1.162 403 L CB -0.139 41.730 42.059 -0.317 0.000 1.375 403 L HN 0.489 nan 8.230 nan 0.000 0.420 404 F N 2.421 122.271 119.950 -0.166 0.000 2.134 404 F HA -0.038 4.499 4.527 0.016 0.000 0.299 404 F C 1.491 177.222 175.800 -0.115 0.000 1.097 404 F CA 1.182 59.113 58.000 -0.115 0.000 1.264 404 F CB -0.165 38.788 39.000 -0.077 0.000 1.001 404 F HN 0.513 nan 8.300 nan 0.000 0.479 405 A N -1.787 121.050 122.820 0.028 0.000 2.609 405 A HA 0.531 4.862 4.320 0.018 0.000 0.291 405 A C -2.120 175.339 177.584 -0.208 0.000 1.096 405 A CA -1.073 50.888 52.037 -0.126 0.000 0.684 405 A CB 0.416 19.368 19.000 -0.080 0.000 1.282 405 A HN -0.159 nan 8.150 nan 0.000 0.412 406 P HA -0.086 nan 4.420 nan 0.000 0.222 406 P C 0.564 177.795 177.300 -0.115 0.000 1.147 406 P CA 1.601 64.523 63.100 -0.297 0.000 0.790 406 P CB 0.065 31.495 31.700 -0.450 0.000 0.780 407 N N -0.952 117.721 118.700 -0.044 0.000 2.238 407 N HA 0.115 4.866 4.740 0.018 0.000 0.222 407 N C -0.304 175.241 175.510 0.058 0.000 1.133 407 N CA -0.136 52.959 53.050 0.075 0.000 0.854 407 N CB -0.199 38.411 38.487 0.205 0.000 1.041 407 N HN 0.052 nan 8.380 nan 0.000 0.510 408 L N 0.627 121.870 121.223 0.034 0.000 2.489 408 L HA 0.473 4.824 4.340 0.018 0.000 0.257 408 L C -1.824 175.101 176.870 0.091 0.000 1.215 408 L CA -0.678 54.218 54.840 0.093 0.000 0.915 408 L CB 1.175 43.308 42.059 0.123 0.000 1.146 408 L HN 0.058 nan 8.230 nan 0.000 0.494 409 L N 4.399 125.647 121.223 0.043 0.000 2.295 409 L HA 0.645 4.996 4.340 0.018 0.000 0.281 409 L C -1.355 175.540 176.870 0.041 0.000 1.018 409 L CA -0.079 54.744 54.840 -0.027 0.000 0.841 409 L CB 1.149 43.127 42.059 -0.135 0.000 1.218 409 L HN 0.415 nan 8.230 nan 0.000 0.424 410 L N 3.836 125.105 121.223 0.076 0.000 2.334 410 L HA 0.624 4.975 4.340 0.018 0.000 0.273 410 L C -0.626 176.277 176.870 0.055 0.000 1.013 410 L CA -0.897 54.013 54.840 0.118 0.000 0.816 410 L CB 1.954 44.137 42.059 0.206 0.000 1.278 410 L HN 0.601 nan 8.230 nan 0.000 0.431 411 D N -0.048 120.420 120.400 0.113 0.000 2.506 411 D HA 0.255 4.906 4.640 0.018 0.000 0.254 411 D C 0.816 177.247 176.300 0.219 0.000 1.089 411 D CA -0.950 53.110 54.000 0.101 0.000 1.050 411 D CB 0.697 41.536 40.800 0.065 0.000 1.221 411 D HN 0.504 nan 8.370 nan 0.000 0.589 412 R N 0.251 120.860 120.500 0.183 0.000 2.159 412 R HA -0.130 4.221 4.340 0.018 0.000 0.237 412 R C 0.863 177.238 176.300 0.125 0.000 1.131 412 R CA 1.409 57.640 56.100 0.218 0.000 0.982 412 R CB -0.800 29.576 30.300 0.128 0.000 0.868 412 R HN 0.431 nan 8.270 nan 0.000 0.453 413 N N 0.466 119.221 118.700 0.092 0.000 2.309 413 N HA -0.114 4.637 4.740 0.018 0.000 0.182 413 N C 1.413 176.945 175.510 0.037 0.000 1.018 413 N CA 1.076 54.156 53.050 0.049 0.000 0.876 413 N CB 0.115 38.631 38.487 0.049 0.000 0.972 413 N HN 0.430 nan 8.380 nan 0.000 0.434 414 Q N -0.920 118.930 119.800 0.083 0.000 2.389 414 Q HA 0.088 4.439 4.340 0.018 0.000 0.204 414 Q C 2.005 177.961 176.000 -0.073 0.000 0.944 414 Q CA 0.598 56.426 55.803 0.041 0.000 0.908 414 Q CB 0.376 29.184 28.738 0.116 0.000 1.002 414 Q HN 0.353 nan 8.270 nan 0.000 0.493 415 G N 2.232 110.971 108.800 -0.102 0.000 2.421 415 G HA2 -0.252 3.719 3.960 0.018 0.000 0.217 415 G HA3 -0.252 3.719 3.960 0.018 0.000 0.217 415 G C 1.337 175.995 174.900 -0.403 0.000 1.143 415 G CA 0.653 45.379 45.100 -0.624 0.000 0.784 415 G HN 0.353 nan 8.290 nan 0.000 0.541 416 K N -0.016 120.262 120.400 -0.202 0.000 2.515 416 K HA 0.017 4.348 4.320 0.018 0.000 0.196 416 K C 1.862 178.383 176.600 -0.132 0.000 1.038 416 K CA 1.004 57.206 56.287 -0.142 0.000 0.967 416 K CB -0.622 31.833 32.500 -0.075 0.000 0.780 416 K HN 0.227 nan 8.250 nan 0.000 0.483 417 C N 0.897 120.100 119.300 -0.162 0.000 2.432 417 C HA 0.058 4.529 4.460 0.018 0.000 0.280 417 C C 0.958 175.867 174.990 -0.135 0.000 1.353 417 C CA -0.277 58.656 59.018 -0.141 0.000 1.766 417 C CB -0.492 27.136 27.740 -0.187 0.000 1.924 417 C HN 0.263 nan 8.230 nan 0.000 0.509 418 V N 0.987 120.800 119.914 -0.169 0.000 2.495 418 V HA 0.249 4.380 4.120 0.018 0.000 0.298 418 V C -0.016 176.045 176.094 -0.056 0.000 1.031 418 V CA -0.690 61.548 62.300 -0.103 0.000 0.871 418 V CB 1.594 33.352 31.823 -0.108 0.000 0.988 418 V HN 0.321 nan 8.190 nan 0.000 0.432 419 E N 2.772 122.972 120.200 -0.000 0.000 2.465 419 E HA 0.240 4.601 4.350 0.018 0.000 0.260 419 E C 1.323 177.999 176.600 0.126 0.000 0.980 419 E CA 1.087 57.501 56.400 0.024 0.000 0.927 419 E CB 0.366 30.068 29.700 0.004 0.000 0.934 419 E HN 1.098 nan 8.360 nan 0.000 0.459 420 G N 4.056 112.885 108.800 0.048 0.000 2.189 420 G HA2 -0.366 3.605 3.960 0.018 0.000 0.267 420 G HA3 -0.366 3.605 3.960 0.018 0.000 0.267 420 G C 0.673 175.485 174.900 -0.147 0.000 0.975 420 G CA 0.790 45.921 45.100 0.050 0.000 0.644 420 G HN 0.619 nan 8.290 nan 0.000 0.537 421 M N 0.271 119.708 119.600 -0.272 0.000 2.334 421 M HA 0.390 4.881 4.480 0.018 0.000 0.266 421 M C 2.335 178.334 176.300 -0.501 0.000 1.082 421 M CA 2.095 57.069 55.300 -0.543 0.000 1.141 421 M CB -0.258 31.962 32.600 -0.633 0.000 1.380 421 M HN 0.414 nan 8.290 nan 0.000 0.440 422 V N 0.482 120.174 119.914 -0.369 0.000 2.392 422 V HA -0.280 3.851 4.120 0.018 0.000 0.249 422 V C 1.815 177.867 176.094 -0.070 0.000 1.059 422 V CA 2.353 64.517 62.300 -0.227 0.000 1.051 422 V CB -0.425 31.320 31.823 -0.131 0.000 0.658 422 V HN 0.560 nan 8.190 nan 0.000 0.455 423 E N 0.238 120.395 120.200 -0.072 0.000 2.085 423 E HA -0.197 4.164 4.350 0.018 0.000 0.194 423 E C 1.917 178.523 176.600 0.010 0.000 0.994 423 E CA 2.090 58.479 56.400 -0.019 0.000 0.801 423 E CB -0.350 29.339 29.700 -0.018 0.000 0.743 423 E HN 0.697 nan 8.360 nan 0.000 0.453 424 I N -0.155 120.404 120.570 -0.019 0.000 2.202 424 I HA -0.236 3.945 4.170 0.018 0.000 0.242 424 I C 1.722 177.959 176.117 0.200 0.000 1.091 424 I CA 0.681 62.009 61.300 0.046 0.000 1.368 424 I CB -0.223 37.766 38.000 -0.020 0.000 1.058 424 I HN 0.049 nan 8.210 nan 0.000 0.410 425 F N 1.433 121.356 119.950 -0.044 0.000 2.087 425 F HA -0.309 4.228 4.527 0.016 0.000 0.299 425 F C 2.406 178.184 175.800 -0.036 0.000 1.100 425 F CA 1.477 59.466 58.000 -0.018 0.000 1.226 425 F CB -1.207 37.791 39.000 -0.002 0.000 0.983 425 F HN 0.174 nan 8.300 nan 0.000 0.479 426 D N -0.372 120.126 120.400 0.163 0.000 2.123 426 D HA -0.194 4.457 4.640 0.018 0.000 0.196 426 D C 2.459 178.769 176.300 0.017 0.000 0.992 426 D CA 1.259 55.297 54.000 0.064 0.000 0.833 426 D CB -0.415 40.410 40.800 0.043 0.000 0.954 426 D HN 0.271 nan 8.370 nan 0.000 0.455 427 M N -0.087 119.529 119.600 0.028 0.000 2.086 427 M HA -0.113 4.378 4.480 0.018 0.000 0.261 427 M C 2.360 178.630 176.300 -0.050 0.000 1.067 427 M CA 1.059 56.358 55.300 -0.002 0.000 1.116 427 M CB -0.268 32.358 32.600 0.043 0.000 1.348 427 M HN -0.020 nan 8.290 nan 0.000 0.407 428 L N -0.017 121.180 121.223 -0.043 0.000 2.083 428 L HA -0.208 4.143 4.340 0.018 0.000 0.209 428 L C 2.333 179.106 176.870 -0.162 0.000 1.083 428 L CA 1.026 55.795 54.840 -0.117 0.000 0.752 428 L CB -0.557 41.416 42.059 -0.142 0.000 0.899 428 L HN 0.328 nan 8.230 nan 0.000 0.433 429 L N -0.721 120.428 121.223 -0.123 0.000 2.093 429 L HA -0.158 4.193 4.340 0.018 0.000 0.208 429 L C 2.834 179.631 176.870 -0.122 0.000 1.085 429 L CA 1.042 55.809 54.840 -0.121 0.000 0.755 429 L CB -0.653 41.363 42.059 -0.071 0.000 0.904 429 L HN 0.231 nan 8.230 nan 0.000 0.435 430 A N -0.559 122.193 122.820 -0.114 0.000 1.930 430 A HA -0.171 4.160 4.320 0.018 0.000 0.217 430 A C 2.336 179.804 177.584 -0.193 0.000 1.175 430 A CA 2.177 54.135 52.037 -0.131 0.000 0.627 430 A CB -0.769 18.158 19.000 -0.122 0.000 0.815 430 A HN 0.371 nan 8.150 nan 0.000 0.443 431 T N -0.877 113.532 114.554 -0.242 0.000 2.857 431 T HA -0.080 4.281 4.350 0.018 0.000 0.266 431 T C 2.241 176.645 174.700 -0.494 0.000 1.048 431 T CA 1.510 63.382 62.100 -0.380 0.000 1.139 431 T CB -0.203 68.438 68.868 -0.379 0.000 0.874 431 T HN 0.464 nan 8.240 nan 0.000 0.455 432 S N 0.774 116.275 115.700 -0.331 0.000 2.368 432 S HA -0.101 4.380 4.470 0.018 0.000 0.224 432 S C 2.363 176.890 174.600 -0.121 0.000 1.029 432 S CA 1.479 59.543 58.200 -0.227 0.000 0.988 432 S CB -0.532 62.566 63.200 -0.170 0.000 0.838 432 S HN 0.485 nan 8.310 nan 0.000 0.462 433 S N 0.842 116.470 115.700 -0.120 0.000 2.382 433 S HA -0.144 4.337 4.470 0.018 0.000 0.228 433 S C 1.982 176.557 174.600 -0.043 0.000 1.027 433 S CA 1.623 59.780 58.200 -0.072 0.000 0.991 433 S CB -0.395 62.762 63.200 -0.073 0.000 0.823 433 S HN 0.536 nan 8.310 nan 0.000 0.469 434 R N 0.140 120.590 120.500 -0.083 0.000 2.075 434 R HA 0.058 4.409 4.340 0.018 0.000 0.232 434 R C 1.812 178.201 176.300 0.148 0.000 1.126 434 R CA 1.792 57.877 56.100 -0.024 0.000 0.963 434 R CB -1.033 29.203 30.300 -0.108 0.000 0.858 434 R HN 0.432 nan 8.270 nan 0.000 0.435 435 F N 0.763 120.722 119.950 0.016 0.000 2.161 435 F HA -0.048 4.491 4.527 0.019 0.000 0.300 435 F C 2.362 178.180 175.800 0.031 0.000 1.089 435 F CA 1.292 59.323 58.000 0.052 0.000 1.282 435 F CB -0.786 38.270 39.000 0.093 0.000 1.010 435 F HN 0.113 nan 8.300 nan 0.000 0.485 436 R N 0.490 121.100 120.500 0.184 0.000 2.062 436 R HA -0.172 4.179 4.340 0.018 0.000 0.231 436 R C 2.415 178.747 176.300 0.053 0.000 1.136 436 R CA 1.663 57.807 56.100 0.074 0.000 0.948 436 R CB -0.337 29.969 30.300 0.009 0.000 0.845 436 R HN 0.359 nan 8.270 nan 0.000 0.430 437 M N -0.819 118.809 119.600 0.046 0.000 2.149 437 M HA -0.171 4.320 4.480 0.018 0.000 0.261 437 M C 1.629 177.956 176.300 0.046 0.000 1.064 437 M CA 1.883 57.202 55.300 0.032 0.000 1.102 437 M CB -0.239 32.373 32.600 0.020 0.000 1.369 437 M HN 0.115 nan 8.290 nan 0.000 0.408 438 M N 0.428 120.076 119.600 0.079 0.000 2.558 438 M HA 0.052 4.543 4.480 0.018 0.000 0.255 438 M C 0.276 176.613 176.300 0.062 0.000 1.113 438 M CA 0.255 55.601 55.300 0.077 0.000 1.097 438 M CB -0.481 32.191 32.600 0.120 0.000 1.426 438 M HN 0.545 nan 8.290 nan 0.000 0.488 439 N N 1.947 120.687 118.700 0.067 0.000 2.714 439 N HA -0.177 4.574 4.740 0.018 0.000 0.253 439 N C -0.809 174.737 175.510 0.060 0.000 1.024 439 N CA 0.123 53.205 53.050 0.053 0.000 0.726 439 N CB -1.104 37.400 38.487 0.028 0.000 0.908 439 N HN 0.290 nan 8.380 nan 0.000 0.542 440 L N 0.703 121.971 121.223 0.075 0.000 2.540 440 L HA 0.125 4.476 4.340 0.018 0.000 0.276 440 L C 0.457 177.391 176.870 0.106 0.000 1.212 440 L CA 0.707 55.556 54.840 0.015 0.000 0.893 440 L CB 0.509 42.469 42.059 -0.165 0.000 1.138 440 L HN 0.230 nan 8.230 nan 0.000 0.491 441 Q N 3.361 123.181 119.800 0.032 0.000 2.214 441 Q HA 0.298 4.649 4.340 0.018 0.000 0.251 441 Q C 1.041 177.011 176.000 -0.050 0.000 0.936 441 Q CA 0.302 56.145 55.803 0.067 0.000 0.894 441 Q CB 1.464 30.219 28.738 0.028 0.000 1.252 441 Q HN 0.880 nan 8.270 nan 0.000 0.448 442 G N 1.545 110.352 108.800 0.012 0.000 2.469 442 G HA2 -0.300 3.671 3.960 0.018 0.000 0.220 442 G HA3 -0.300 3.671 3.960 0.018 0.000 0.220 442 G C 0.927 175.735 174.900 -0.155 0.000 1.136 442 G CA 0.930 45.906 45.100 -0.208 0.000 0.759 442 G HN 0.542 nan 8.290 nan 0.000 0.562 443 E N 0.401 120.561 120.200 -0.067 0.000 2.150 443 E HA 0.015 4.376 4.350 0.018 0.000 0.193 443 E C 2.387 178.931 176.600 -0.094 0.000 0.985 443 E CA 0.909 57.275 56.400 -0.056 0.000 0.814 443 E CB -0.084 29.608 29.700 -0.013 0.000 0.752 443 E HN 0.597 nan 8.360 nan 0.000 0.466 444 E N -0.292 119.841 120.200 -0.111 0.000 2.072 444 E HA -0.140 4.221 4.350 0.018 0.000 0.190 444 E C 1.730 178.214 176.600 -0.194 0.000 0.982 444 E CA 0.671 56.995 56.400 -0.126 0.000 0.803 444 E CB -0.197 29.436 29.700 -0.111 0.000 0.755 444 E HN 0.226 nan 8.360 nan 0.000 0.453 445 F N 1.980 121.646 119.950 -0.473 0.000 2.065 445 F HA -0.267 4.270 4.527 0.017 0.000 0.298 445 F C 2.224 177.782 175.800 -0.404 0.000 1.112 445 F CA 1.833 59.465 58.000 -0.614 0.000 1.212 445 F CB -0.650 37.610 39.000 -1.233 0.000 0.975 445 F HN -0.072 nan 8.300 nan 0.000 0.476 446 V N -1.638 117.926 119.914 -0.584 0.000 2.515 446 V HA -0.234 3.897 4.120 0.018 0.000 0.250 446 V C 2.412 178.323 176.094 -0.305 0.000 1.058 446 V CA 1.612 63.592 62.300 -0.534 0.000 1.064 446 V CB -1.934 29.753 31.823 -0.228 0.000 0.675 446 V HN 0.558 nan 8.190 nan 0.000 0.461 447 C N 0.316 119.485 119.300 -0.220 0.000 2.432 447 C HA -0.025 4.446 4.460 0.018 0.000 0.277 447 C C 2.771 177.678 174.990 -0.139 0.000 1.249 447 C CA 1.358 60.295 59.018 -0.135 0.000 1.725 447 C CB -1.179 26.507 27.740 -0.091 0.000 2.028 447 C HN 0.607 nan 8.230 nan 0.000 0.477 448 L N 0.593 121.706 121.223 -0.184 0.000 2.083 448 L HA -0.185 4.166 4.340 0.018 0.000 0.209 448 L C 2.633 179.419 176.870 -0.141 0.000 1.083 448 L CA 1.637 56.398 54.840 -0.131 0.000 0.752 448 L CB -0.750 41.237 42.059 -0.121 0.000 0.899 448 L HN 0.426 nan 8.230 nan 0.000 0.433 449 K N 0.178 120.398 120.400 -0.301 0.000 2.097 449 K HA -0.141 4.190 4.320 0.018 0.000 0.205 449 K C 2.238 178.858 176.600 0.033 0.000 1.050 449 K CA 1.623 57.760 56.287 -0.250 0.000 0.938 449 K CB 0.106 32.250 32.500 -0.593 0.000 0.718 449 K HN 0.324 nan 8.250 nan 0.000 0.442 450 S N 0.503 116.238 115.700 0.057 0.000 2.414 450 S HA -0.047 4.434 4.470 0.018 0.000 0.227 450 S C 1.935 176.546 174.600 0.018 0.000 1.022 450 S CA 0.622 58.880 58.200 0.097 0.000 0.958 450 S CB -0.365 62.836 63.200 0.002 0.000 0.797 450 S HN 0.235 nan 8.310 nan 0.000 0.493 451 I N 1.781 122.346 120.570 -0.009 0.000 2.208 451 I HA -0.189 3.992 4.170 0.018 0.000 0.245 451 I C 2.307 178.429 176.117 0.008 0.000 1.097 451 I CA 1.394 62.688 61.300 -0.010 0.000 1.363 451 I CB -0.423 37.571 38.000 -0.010 0.000 1.051 451 I HN 0.262 nan 8.210 nan 0.000 0.413 452 I N 0.009 120.595 120.570 0.028 0.000 2.226 452 I HA -0.309 3.872 4.170 0.018 0.000 0.245 452 I C 2.523 178.675 176.117 0.058 0.000 1.100 452 I CA 1.187 62.513 61.300 0.043 0.000 1.374 452 I CB -0.297 37.730 38.000 0.044 0.000 1.057 452 I HN 0.252 nan 8.210 nan 0.000 0.413 453 L N 0.710 121.994 121.223 0.103 0.000 2.012 453 L HA -0.194 4.157 4.340 0.018 0.000 0.210 453 L C 2.197 179.108 176.870 0.068 0.000 1.073 453 L CA 1.972 56.881 54.840 0.114 0.000 0.748 453 L CB -0.387 41.728 42.059 0.093 0.000 0.891 453 L HN 0.141 nan 8.230 nan 0.000 0.431 454 L N -0.797 120.437 121.223 0.018 0.000 2.270 454 L HA -0.063 4.288 4.340 0.018 0.000 0.210 454 L C 2.301 179.088 176.870 -0.139 0.000 1.104 454 L CA 0.974 55.800 54.840 -0.024 0.000 0.804 454 L CB -0.573 41.456 42.059 -0.050 0.000 0.937 454 L HN 0.477 nan 8.230 nan 0.000 0.450 455 N N -0.447 118.180 118.700 -0.123 0.000 2.336 455 N HA -0.100 4.651 4.740 0.018 0.000 0.177 455 N C 1.778 177.157 175.510 -0.219 0.000 1.018 455 N CA 0.847 53.772 53.050 -0.208 0.000 0.878 455 N CB 0.347 38.783 38.487 -0.084 0.000 0.997 455 N HN 0.118 nan 8.380 nan 0.000 0.433 456 S N -0.438 115.220 115.700 -0.070 0.000 2.382 456 S HA -0.036 4.445 4.470 0.018 0.000 0.228 456 S C 1.610 176.204 174.600 -0.010 0.000 1.027 456 S CA 1.236 59.449 58.200 0.022 0.000 0.991 456 S CB -0.193 63.033 63.200 0.044 0.000 0.823 456 S HN 0.557 nan 8.310 nan 0.000 0.469 457 G N 0.035 108.736 108.800 -0.165 0.000 3.126 457 G HA2 0.169 4.140 3.960 0.018 0.000 0.224 457 G HA3 0.169 4.140 3.960 0.018 0.000 0.224 457 G C 1.095 175.731 174.900 -0.440 0.000 1.142 457 G CA -0.021 44.924 45.100 -0.258 0.000 0.759 457 G HN 0.335 nan 8.290 nan 0.000 0.550 458 V N 0.647 120.150 119.914 -0.684 0.000 2.295 458 V HA -0.196 3.936 4.120 0.018 0.000 0.246 458 V C 2.389 177.991 176.094 -0.819 0.000 1.049 458 V CA 2.028 63.669 62.300 -1.098 0.000 1.024 458 V CB -0.490 30.800 31.823 -0.888 0.000 0.648 458 V HN 0.578 nan 8.190 nan 0.000 0.447 459 Y N 1.131 121.297 120.300 -0.223 0.000 2.184 459 Y HA -0.064 4.502 4.550 0.027 0.000 0.290 459 Y C 2.354 178.252 175.900 -0.004 0.000 1.129 459 Y CA 0.997 59.066 58.100 -0.052 0.000 1.144 459 Y CB -1.582 36.881 38.460 0.006 0.000 0.995 459 Y HN 0.371 nan 8.280 nan 0.000 0.513 460 T N -0.616 114.095 114.554 0.262 0.000 3.928 460 T HA 0.040 4.401 4.350 0.018 0.000 0.247 460 T C -0.109 174.723 174.700 0.221 0.000 0.955 460 T CA -0.163 62.076 62.100 0.232 0.000 0.935 460 T CB -1.466 67.570 68.868 0.280 0.000 1.180 460 T HN -0.080 nan 8.240 nan 0.000 0.660 471 E N 0.835 121.061 120.200 0.043 0.000 2.122 471 E HA 0.038 4.399 4.350 0.018 0.000 0.190 471 E C 1.564 178.243 176.600 0.132 0.000 0.977 471 E CA 0.541 56.969 56.400 0.047 0.000 0.820 471 E CB 0.123 29.786 29.700 -0.062 0.000 0.770 471 E HN 0.045 nan 8.360 nan 0.000 0.462 472 K N 0.776 121.277 120.400 0.169 0.000 2.002 472 K HA -0.213 4.118 4.320 0.018 0.000 0.209 472 K C 1.911 178.584 176.600 0.121 0.000 1.048 472 K CA 1.713 58.103 56.287 0.172 0.000 0.930 472 K CB -0.281 32.360 32.500 0.235 0.000 0.714 472 K HN 0.089 nan 8.250 nan 0.000 0.438 473 D N 0.232 120.745 120.400 0.188 0.000 2.157 473 D HA -0.256 4.395 4.640 0.018 0.000 0.191 473 D C 1.894 178.301 176.300 0.178 0.000 1.004 473 D CA 1.591 55.707 54.000 0.194 0.000 0.854 473 D CB -0.070 40.812 40.800 0.137 0.000 0.936 473 D HN 0.321 nan 8.370 nan 0.000 0.446 474 H N -0.298 118.796 119.070 0.040 0.000 2.321 474 H HA -0.084 4.483 4.556 0.019 0.000 0.300 474 H C 2.422 177.749 175.328 -0.001 0.000 1.087 474 H CA 1.330 57.387 56.048 0.015 0.000 1.319 474 H CB -0.100 29.660 29.762 -0.003 0.000 1.379 474 H HN 0.244 nan 8.280 nan 0.000 0.501 475 I N 0.194 120.708 120.570 -0.093 0.000 2.208 475 I HA -0.319 3.862 4.170 0.018 0.000 0.245 475 I C 2.184 178.174 176.117 -0.211 0.000 1.097 475 I CA 1.574 62.745 61.300 -0.216 0.000 1.363 475 I CB -0.381 37.485 38.000 -0.223 0.000 1.051 475 I HN 0.406 nan 8.210 nan 0.000 0.413 476 H N -0.214 118.829 119.070 -0.046 0.000 2.389 476 H HA -0.080 4.486 4.556 0.017 0.000 0.299 476 H C 2.457 177.760 175.328 -0.042 0.000 1.081 476 H CA 1.020 57.042 56.048 -0.043 0.000 1.345 476 H CB 0.083 29.835 29.762 -0.017 0.000 1.393 476 H HN 0.160 nan 8.280 nan 0.000 0.520 477 R N 0.007 120.551 120.500 0.073 0.000 2.073 477 R HA -0.115 4.236 4.340 0.018 0.000 0.234 477 R C 2.312 178.590 176.300 -0.037 0.000 1.134 477 R CA 1.324 57.440 56.100 0.026 0.000 0.952 477 R CB -0.302 30.027 30.300 0.048 0.000 0.850 477 R HN 0.124 nan 8.270 nan 0.000 0.433 478 V N 1.352 121.187 119.914 -0.131 0.000 2.287 478 V HA -0.254 3.877 4.120 0.018 0.000 0.248 478 V C 2.269 178.313 176.094 -0.084 0.000 1.053 478 V CA 1.743 63.951 62.300 -0.153 0.000 1.027 478 V CB -0.433 31.232 31.823 -0.264 0.000 0.646 478 V HN 0.293 nan 8.190 nan 0.000 0.447 479 L N -0.257 120.927 121.223 -0.064 0.000 2.083 479 L HA -0.201 4.151 4.340 0.018 0.000 0.209 479 L C 2.366 179.237 176.870 0.001 0.000 1.083 479 L CA 1.545 56.371 54.840 -0.024 0.000 0.752 479 L CB -0.684 41.377 42.059 0.002 0.000 0.899 479 L HN 0.344 nan 8.230 nan 0.000 0.433 480 D N -0.134 120.274 120.400 0.014 0.000 2.117 480 D HA -0.204 4.447 4.640 0.018 0.000 0.197 480 D C 2.110 178.410 176.300 0.000 0.000 0.987 480 D CA 1.072 55.081 54.000 0.014 0.000 0.829 480 D CB -0.015 40.797 40.800 0.020 0.000 0.961 480 D HN 0.052 nan 8.370 nan 0.000 0.460 481 K N 0.891 121.284 120.400 -0.013 0.000 2.063 481 K HA -0.062 4.269 4.320 0.018 0.000 0.208 481 K C 2.033 178.619 176.600 -0.023 0.000 1.048 481 K CA 0.853 57.127 56.287 -0.021 0.000 0.928 481 K CB -0.463 32.017 32.500 -0.033 0.000 0.713 481 K HN 0.152 nan 8.250 nan 0.000 0.442 482 I N 0.210 120.764 120.570 -0.027 0.000 2.361 482 I HA -0.265 3.917 4.170 0.018 0.000 0.251 482 I C 1.806 177.918 176.117 -0.010 0.000 1.133 482 I CA 1.415 62.699 61.300 -0.025 0.000 1.413 482 I CB -0.500 37.480 38.000 -0.035 0.000 1.073 482 I HN 0.226 nan 8.210 nan 0.000 0.424 483 T N 0.287 114.841 114.554 0.000 0.000 2.708 483 T HA -0.188 4.173 4.350 0.018 0.000 0.266 483 T C 1.495 176.208 174.700 0.021 0.000 1.037 483 T CA 1.667 63.774 62.100 0.013 0.000 1.146 483 T CB -0.340 68.539 68.868 0.018 0.000 0.865 483 T HN 0.307 nan 8.240 nan 0.000 0.435 484 D N 0.894 121.305 120.400 0.017 0.000 2.133 484 D HA -0.089 4.562 4.640 0.018 0.000 0.195 484 D C 2.316 178.642 176.300 0.042 0.000 0.997 484 D CA 1.340 55.355 54.000 0.025 0.000 0.840 484 D CB -0.688 40.116 40.800 0.006 0.000 0.947 484 D HN 0.337 nan 8.370 nan 0.000 0.452 485 T N 0.812 115.377 114.554 0.019 0.000 2.777 485 T HA -0.045 4.316 4.350 0.018 0.000 0.266 485 T C 2.226 176.968 174.700 0.070 0.000 1.040 485 T CA 0.407 62.526 62.100 0.030 0.000 1.141 485 T CB -0.264 68.599 68.868 -0.007 0.000 0.868 485 T HN 0.102 nan 8.240 nan 0.000 0.444 486 L N 0.583 121.827 121.223 0.035 0.000 1.989 486 L HA -0.105 4.246 4.340 0.018 0.000 0.211 486 L C 2.510 179.404 176.870 0.041 0.000 1.071 486 L CA 1.026 55.881 54.840 0.026 0.000 0.749 486 L CB -0.525 41.539 42.059 0.009 0.000 0.890 486 L HN 0.229 nan 8.230 nan 0.000 0.431 487 I N -0.388 120.212 120.570 0.050 0.000 2.151 487 I HA -0.378 3.803 4.170 0.018 0.000 0.243 487 I C 2.530 178.685 176.117 0.062 0.000 1.080 487 I CA 1.951 63.282 61.300 0.051 0.000 1.339 487 I CB -1.393 36.641 38.000 0.057 0.000 1.039 487 I HN 0.429 nan 8.210 nan 0.000 0.409 488 H N 1.153 120.222 119.070 -0.002 0.000 2.352 488 H HA -0.158 4.409 4.556 0.018 0.000 0.299 488 H C 2.248 177.573 175.328 -0.005 0.000 1.097 488 H CA 1.801 57.847 56.048 -0.003 0.000 1.311 488 H CB -0.201 29.559 29.762 -0.004 0.000 1.377 488 H HN 0.241 nan 8.280 nan 0.000 0.504 489 L N -0.556 120.675 121.223 0.014 0.000 2.046 489 L HA -0.198 4.153 4.340 0.018 0.000 0.208 489 L C 2.692 179.514 176.870 -0.080 0.000 1.077 489 L CA 1.569 56.383 54.840 -0.043 0.000 0.747 489 L CB -0.372 41.698 42.059 0.018 0.000 0.896 489 L HN 0.408 nan 8.230 nan 0.000 0.432 490 M N -0.749 118.821 119.600 -0.050 0.000 2.086 490 M HA -0.181 4.310 4.480 0.018 0.000 0.261 490 M C 2.563 178.821 176.300 -0.070 0.000 1.067 490 M CA 1.844 57.115 55.300 -0.047 0.000 1.116 490 M CB -0.519 32.066 32.600 -0.026 0.000 1.348 490 M HN 0.324 nan 8.290 nan 0.000 0.407 491 A N 0.714 123.481 122.820 -0.087 0.000 1.851 491 A HA -0.254 4.077 4.320 0.018 0.000 0.216 491 A C 2.100 179.604 177.584 -0.133 0.000 1.195 491 A CA 2.324 54.303 52.037 -0.098 0.000 0.622 491 A CB -0.809 18.137 19.000 -0.092 0.000 0.831 491 A HN 0.445 nan 8.150 nan 0.000 0.444 492 K N -0.266 119.995 120.400 -0.232 0.000 2.044 492 K HA -0.144 4.188 4.320 0.018 0.000 0.210 492 K C 1.951 178.483 176.600 -0.114 0.000 1.049 492 K CA 1.650 57.810 56.287 -0.212 0.000 0.927 492 K CB -0.423 31.888 32.500 -0.316 0.000 0.713 492 K HN 0.368 nan 8.250 nan 0.000 0.443 493 A N -0.263 122.500 122.820 -0.095 0.000 2.125 493 A HA 0.041 4.372 4.320 0.018 0.000 0.219 493 A C 1.550 179.106 177.584 -0.047 0.000 1.156 493 A CA 1.462 53.465 52.037 -0.057 0.000 0.671 493 A CB -0.757 18.217 19.000 -0.044 0.000 0.794 493 A HN 0.711 nan 8.150 nan 0.000 0.459 494 G N -2.681 106.087 108.800 -0.053 0.000 2.144 494 G HA2 -0.139 3.833 3.960 0.018 0.000 0.218 494 G HA3 -0.139 3.833 3.960 0.018 0.000 0.218 494 G C -0.118 174.760 174.900 -0.038 0.000 0.988 494 G CA 0.041 45.116 45.100 -0.041 0.000 0.659 494 G HN 0.348 nan 8.290 nan 0.000 0.522 495 L N 2.174 123.372 121.223 -0.042 0.000 2.461 495 L HA 0.491 4.842 4.340 0.018 0.000 0.272 495 L C 1.773 178.616 176.870 -0.045 0.000 1.197 495 L CA 0.850 55.665 54.840 -0.042 0.000 0.836 495 L CB 0.507 42.539 42.059 -0.045 0.000 1.105 495 L HN 0.470 nan 8.230 nan 0.000 0.477 496 T N -0.162 114.363 114.554 -0.048 0.000 2.802 496 T HA 0.105 4.466 4.350 0.018 0.000 0.305 496 T C 1.169 175.832 174.700 -0.062 0.000 1.053 496 T CA -0.498 61.574 62.100 -0.048 0.000 1.058 496 T CB 0.426 69.265 68.868 -0.049 0.000 0.988 496 T HN 0.488 nan 8.240 nan 0.000 0.539 497 L N 1.184 122.381 121.223 -0.043 0.000 2.079 497 L HA -0.066 4.285 4.340 0.018 0.000 0.210 497 L C 2.827 179.636 176.870 -0.102 0.000 1.081 497 L CA 1.753 56.575 54.840 -0.030 0.000 0.752 497 L CB -1.084 40.983 42.059 0.013 0.000 0.896 497 L HN 0.835 nan 8.230 nan 0.000 0.433 498 Q N -1.142 118.562 119.800 -0.159 0.000 2.079 498 Q HA -0.248 4.103 4.340 0.018 0.000 0.200 498 Q C 2.245 177.910 176.000 -0.559 0.000 0.974 498 Q CA 1.853 57.393 55.803 -0.437 0.000 0.840 498 Q CB -0.222 28.398 28.738 -0.196 0.000 0.898 498 Q HN 0.640 nan 8.270 nan 0.000 0.430 499 Q N 0.434 120.078 119.800 -0.259 0.000 2.135 499 Q HA -0.230 4.121 4.340 0.018 0.000 0.204 499 Q C 2.083 177.985 176.000 -0.164 0.000 0.981 499 Q CA 1.349 57.044 55.803 -0.179 0.000 0.856 499 Q CB 0.003 28.683 28.738 -0.097 0.000 0.902 499 Q HN 0.433 nan 8.270 nan 0.000 0.425 500 Q N -0.412 119.299 119.800 -0.148 0.000 2.020 500 Q HA -0.213 4.138 4.340 0.018 0.000 0.202 500 Q C 2.168 178.152 176.000 -0.026 0.000 0.982 500 Q CA 1.746 57.509 55.803 -0.066 0.000 0.838 500 Q CB -0.340 28.382 28.738 -0.027 0.000 0.899 500 Q HN 0.722 nan 8.270 nan 0.000 0.423 501 H N -0.353 118.723 119.070 0.009 0.000 2.428 501 H HA -0.018 4.549 4.556 0.018 0.000 0.296 501 H C 1.675 177.011 175.328 0.014 0.000 1.062 501 H CA 0.892 56.947 56.048 0.012 0.000 1.350 501 H CB -0.001 29.767 29.762 0.010 0.000 1.403 501 H HN 0.300 nan 8.280 nan 0.000 0.533 502 Q N 0.814 120.579 119.800 -0.059 0.000 2.050 502 Q HA -0.125 4.226 4.340 0.018 0.000 0.202 502 Q C 2.628 178.653 176.000 0.041 0.000 0.980 502 Q CA 1.482 57.309 55.803 0.039 0.000 0.840 502 Q CB -0.028 28.671 28.738 -0.065 0.000 0.898 502 Q HN 0.435 nan 8.270 nan 0.000 0.424 503 R N 0.453 120.956 120.500 0.005 0.000 2.075 503 R HA -0.151 4.200 4.340 0.018 0.000 0.232 503 R C 2.281 178.606 176.300 0.041 0.000 1.126 503 R CA 0.861 56.974 56.100 0.021 0.000 0.963 503 R CB -0.246 30.055 30.300 0.002 0.000 0.858 503 R HN 0.210 nan 8.270 nan 0.000 0.435 504 L N 0.872 122.123 121.223 0.048 0.000 2.013 504 L HA -0.148 4.203 4.340 0.018 0.000 0.212 504 L C 2.259 179.168 176.870 0.065 0.000 1.073 504 L CA 2.317 57.190 54.840 0.055 0.000 0.753 504 L CB -0.740 41.358 42.059 0.065 0.000 0.890 504 L HN 0.261 nan 8.230 nan 0.000 0.432 505 A N -1.115 121.754 122.820 0.081 0.000 1.877 505 A HA -0.277 4.055 4.320 0.018 0.000 0.216 505 A C 2.164 179.794 177.584 0.076 0.000 1.186 505 A CA 1.882 53.965 52.037 0.076 0.000 0.620 505 A CB -0.676 18.377 19.000 0.087 0.000 0.822 505 A HN 0.672 nan 8.150 nan 0.000 0.443 506 Q N -0.299 119.548 119.800 0.079 0.000 2.096 506 Q HA -0.145 4.206 4.340 0.018 0.000 0.204 506 Q C 2.099 178.167 176.000 0.115 0.000 0.982 506 Q CA 1.659 57.517 55.803 0.091 0.000 0.850 506 Q CB -0.408 28.379 28.738 0.082 0.000 0.901 506 Q HN 0.680 nan 8.270 nan 0.000 0.422 507 L N 0.145 121.428 121.223 0.100 0.000 2.017 507 L HA -0.200 4.151 4.340 0.018 0.000 0.208 507 L C 2.321 179.262 176.870 0.119 0.000 1.073 507 L CA 0.996 55.905 54.840 0.114 0.000 0.745 507 L CB -0.439 41.655 42.059 0.058 0.000 0.894 507 L HN 0.289 nan 8.230 nan 0.000 0.432 508 L N -0.593 120.682 121.223 0.086 0.000 2.093 508 L HA -0.217 4.134 4.340 0.018 0.000 0.208 508 L C 2.532 179.448 176.870 0.076 0.000 1.085 508 L CA 1.026 55.911 54.840 0.074 0.000 0.755 508 L CB -0.424 41.669 42.059 0.056 0.000 0.904 508 L HN 0.301 nan 8.230 nan 0.000 0.435 509 L N -0.241 121.028 121.223 0.077 0.000 2.083 509 L HA -0.235 4.116 4.340 0.018 0.000 0.209 509 L C 2.472 179.394 176.870 0.086 0.000 1.083 509 L CA 1.296 56.168 54.840 0.053 0.000 0.752 509 L CB -0.368 41.730 42.059 0.065 0.000 0.899 509 L HN 0.259 nan 8.230 nan 0.000 0.433 510 I N -0.288 120.398 120.570 0.194 0.000 2.454 510 I HA -0.301 3.881 4.170 0.018 0.000 0.254 510 I C 2.335 178.574 176.117 0.205 0.000 1.156 510 I CA 1.053 62.527 61.300 0.289 0.000 1.433 510 I CB -0.204 37.983 38.000 0.312 0.000 1.082 510 I HN 0.267 nan 8.210 nan 0.000 0.432 511 L N -0.222 121.088 121.223 0.145 0.000 2.131 511 L HA -0.187 4.164 4.340 0.018 0.000 0.210 511 L C 2.590 179.496 176.870 0.061 0.000 1.092 511 L CA 1.039 55.944 54.840 0.109 0.000 0.759 511 L CB -0.604 41.508 42.059 0.089 0.000 0.903 511 L HN 0.191 nan 8.230 nan 0.000 0.435 512 S N -1.523 114.175 115.700 -0.003 0.000 2.402 512 S HA -0.131 4.350 4.470 0.018 0.000 0.229 512 S C 1.845 176.388 174.600 -0.094 0.000 1.021 512 S CA 0.667 58.823 58.200 -0.074 0.000 0.974 512 S CB -0.288 62.815 63.200 -0.161 0.000 0.800 512 S HN 0.472 nan 8.310 nan 0.000 0.484 513 H N 0.843 119.935 119.070 0.036 0.000 2.389 513 H HA 0.076 4.644 4.556 0.020 0.000 0.299 513 H C 2.104 177.469 175.328 0.061 0.000 1.081 513 H CA 1.092 57.161 56.048 0.035 0.000 1.345 513 H CB -0.341 29.416 29.762 -0.009 0.000 1.393 513 H HN 0.382 nan 8.280 nan 0.000 0.520 514 I N 0.537 121.197 120.570 0.149 0.000 2.226 514 I HA -0.248 3.933 4.170 0.018 0.000 0.245 514 I C 2.839 178.989 176.117 0.055 0.000 1.100 514 I CA 0.969 62.320 61.300 0.085 0.000 1.374 514 I CB -0.133 37.918 38.000 0.084 0.000 1.057 514 I HN 0.048 nan 8.210 nan 0.000 0.413 515 R N 0.621 121.157 120.500 0.059 0.000 2.097 515 R HA -0.285 4.066 4.340 0.018 0.000 0.236 515 R C 2.419 178.752 176.300 0.056 0.000 1.135 515 R CA 2.100 58.226 56.100 0.043 0.000 0.934 515 R CB -0.817 29.513 30.300 0.049 0.000 0.846 515 R HN 0.352 nan 8.270 nan 0.000 0.431 516 H N -0.362 118.705 119.070 -0.006 0.000 2.292 516 H HA -0.193 4.362 4.556 -0.001 0.000 0.292 516 H C 1.918 177.245 175.328 -0.002 0.000 1.100 516 H CA 2.869 58.918 56.048 0.001 0.000 1.238 516 H CB -0.176 29.599 29.762 0.022 0.000 1.355 516 H HN 0.241 nan 8.280 nan 0.000 0.484 517 M N -1.224 118.395 119.600 0.033 0.000 2.099 517 M HA -0.179 4.312 4.480 0.018 0.000 0.262 517 M C 2.698 178.941 176.300 -0.095 0.000 1.067 517 M CA 1.620 56.898 55.300 -0.036 0.000 1.124 517 M CB -0.257 32.350 32.600 0.012 0.000 1.353 517 M HN 0.337 nan 8.290 nan 0.000 0.410 518 S N 0.897 116.536 115.700 -0.101 0.000 2.365 518 S HA -0.193 4.288 4.470 0.018 0.000 0.225 518 S C 1.665 176.154 174.600 -0.184 0.000 1.039 518 S CA 1.830 59.923 58.200 -0.178 0.000 1.033 518 S CB -0.374 62.711 63.200 -0.192 0.000 0.887 518 S HN 0.449 nan 8.310 nan 0.000 0.447 519 N N 1.136 119.749 118.700 -0.145 0.000 2.084 519 N HA -0.040 4.711 4.740 0.018 0.000 0.190 519 N C 1.704 177.135 175.510 -0.132 0.000 1.030 519 N CA 1.226 54.199 53.050 -0.129 0.000 0.849 519 N CB -0.488 37.937 38.487 -0.104 0.000 1.012 519 N HN 0.338 nan 8.380 nan 0.000 0.423 520 K N 0.609 120.900 120.400 -0.182 0.000 2.026 520 K HA -0.000 4.331 4.320 0.018 0.000 0.208 520 K C 2.030 178.607 176.600 -0.037 0.000 1.048 520 K CA 1.209 57.419 56.287 -0.127 0.000 0.929 520 K CB -1.018 31.376 32.500 -0.176 0.000 0.713 520 K HN 0.257 nan 8.250 nan 0.000 0.439 521 G N 0.261 109.026 108.800 -0.058 0.000 2.442 521 G HA2 -0.284 3.687 3.960 0.018 0.000 0.219 521 G HA3 -0.284 3.687 3.960 0.018 0.000 0.219 521 G C 1.571 176.485 174.900 0.024 0.000 1.141 521 G CA 1.131 46.224 45.100 -0.012 0.000 0.763 521 G HN 0.193 nan 8.290 nan 0.000 0.554 522 M N 1.295 120.857 119.600 -0.063 0.000 2.086 522 M HA -0.021 4.470 4.480 0.018 0.000 0.261 522 M C 2.582 178.918 176.300 0.060 0.000 1.067 522 M CA 2.115 57.385 55.300 -0.051 0.000 1.116 522 M CB -0.393 32.091 32.600 -0.193 0.000 1.348 522 M HN 0.556 nan 8.290 nan 0.000 0.407 523 E N -2.108 118.118 120.200 0.045 0.000 2.152 523 E HA -0.266 4.095 4.350 0.018 0.000 0.192 523 E C 2.133 178.821 176.600 0.146 0.000 0.983 523 E CA 1.273 57.725 56.400 0.086 0.000 0.818 523 E CB -0.946 28.774 29.700 0.035 0.000 0.758 523 E HN 0.667 nan 8.360 nan 0.000 0.467 524 H N 1.194 120.289 119.070 0.042 0.000 2.321 524 H HA -0.129 4.436 4.556 0.014 0.000 0.300 524 H C 2.252 177.616 175.328 0.059 0.000 1.087 524 H CA 1.734 57.804 56.048 0.036 0.000 1.319 524 H CB 0.009 29.774 29.762 0.004 0.000 1.379 524 H HN 0.311 nan 8.280 nan 0.000 0.501 525 L N 0.699 122.026 121.223 0.174 0.000 2.079 525 L HA -0.224 4.127 4.340 0.018 0.000 0.210 525 L C 2.392 179.312 176.870 0.083 0.000 1.081 525 L CA 1.854 56.774 54.840 0.132 0.000 0.752 525 L CB -1.237 40.946 42.059 0.206 0.000 0.896 525 L HN 0.273 nan 8.230 nan 0.000 0.433 526 Y N -0.243 120.062 120.300 0.009 0.000 2.293 526 Y HA -0.204 4.363 4.550 0.029 0.000 0.291 526 Y C 2.810 178.688 175.900 -0.037 0.000 1.137 526 Y CA 1.678 59.782 58.100 0.007 0.000 1.202 526 Y CB -0.316 38.162 38.460 0.030 0.000 0.990 526 Y HN 0.475 nan 8.280 nan 0.000 0.537 527 S N -0.720 114.970 115.700 -0.017 0.000 2.406 527 S HA -0.148 4.333 4.470 0.018 0.000 0.228 527 S C 1.884 176.361 174.600 -0.206 0.000 1.020 527 S CA 1.057 59.181 58.200 -0.126 0.000 0.965 527 S CB -0.364 62.779 63.200 -0.096 0.000 0.798 527 S HN 0.351 nan 8.310 nan 0.000 0.488 528 M N 1.781 121.235 119.600 -0.243 0.000 2.117 528 M HA 0.166 4.657 4.480 0.018 0.000 0.262 528 M C 1.406 177.620 176.300 -0.144 0.000 1.065 528 M CA 1.155 56.338 55.300 -0.194 0.000 1.114 528 M CB -1.450 31.049 32.600 -0.168 0.000 1.361 528 M HN 0.435 nan 8.290 nan 0.000 0.408 532 N N 1.026 119.676 118.700 -0.082 0.000 2.735 532 N HA -0.163 4.588 4.740 0.018 0.000 0.248 532 N C 0.562 176.042 175.510 -0.050 0.000 1.083 532 N CA 0.883 53.896 53.050 -0.061 0.000 0.703 532 N CB -1.235 37.224 38.487 -0.047 0.000 1.005 532 N HN 0.297 nan 8.380 nan 0.000 0.550 533 V N -2.417 117.462 119.914 -0.058 0.000 2.649 533 V HA 0.242 4.373 4.120 0.018 0.000 0.248 533 V C 0.773 176.849 176.094 -0.030 0.000 1.054 533 V CA 1.738 64.011 62.300 -0.045 0.000 1.073 533 V CB 0.500 32.290 31.823 -0.055 0.000 0.699 533 V HN 0.175 nan 8.190 nan 0.000 0.463 534 V N 2.301 122.197 119.914 -0.030 0.000 2.760 534 V HA 0.682 4.813 4.120 0.018 0.000 0.309 534 V C -2.794 173.292 176.094 -0.013 0.000 1.077 534 V CA -1.800 60.492 62.300 -0.013 0.000 0.910 534 V CB 2.188 34.009 31.823 -0.003 0.000 1.008 534 V HN 0.495 nan 8.190 nan 0.000 0.424 535 P HA 0.412 nan 4.420 nan 0.000 0.287 535 P C -1.048 176.254 177.300 0.003 0.000 1.281 535 P CA -0.196 62.901 63.100 -0.004 0.000 0.781 535 P CB 0.986 32.685 31.700 -0.001 0.000 0.903 536 L N 2.043 123.267 121.223 0.001 0.000 2.334 536 L HA 0.353 4.704 4.340 0.018 0.000 0.275 536 L C 1.270 178.141 176.870 0.000 0.000 1.036 536 L CA -0.831 54.013 54.840 0.008 0.000 0.807 536 L CB 1.424 43.490 42.059 0.013 0.000 1.231 536 L HN 0.451 nan 8.230 nan 0.000 0.438 537 S N -0.200 115.498 115.700 -0.003 0.000 2.576 537 S HA -0.006 4.475 4.470 0.018 0.000 0.272 537 S C 0.636 175.225 174.600 -0.019 0.000 1.352 537 S CA -0.570 57.623 58.200 -0.010 0.000 1.021 537 S CB 0.789 63.980 63.200 -0.014 0.000 0.887 537 S HN 0.616 nan 8.310 nan 0.000 0.542 538 D N 0.400 120.790 120.400 -0.017 0.000 2.133 538 D HA -0.110 4.541 4.640 0.018 0.000 0.195 538 D C 1.714 177.993 176.300 -0.035 0.000 0.997 538 D CA 1.113 55.102 54.000 -0.018 0.000 0.840 538 D CB -0.385 40.408 40.800 -0.012 0.000 0.947 538 D HN 0.487 nan 8.370 nan 0.000 0.452 539 L N 0.327 121.518 121.223 -0.053 0.000 2.027 539 L HA -0.105 4.246 4.340 0.018 0.000 0.206 539 L C 2.082 178.857 176.870 -0.158 0.000 1.074 539 L CA 1.219 56.003 54.840 -0.092 0.000 0.745 539 L CB -0.626 41.377 42.059 -0.093 0.000 0.898 539 L HN -0.045 nan 8.230 nan 0.000 0.433 540 L N -0.707 120.424 121.223 -0.153 0.000 2.042 540 L HA -0.201 4.150 4.340 0.018 0.000 0.210 540 L C 2.427 179.231 176.870 -0.110 0.000 1.076 540 L CA 1.744 56.463 54.840 -0.203 0.000 0.749 540 L CB -0.824 41.174 42.059 -0.102 0.000 0.893 540 L HN 0.274 nan 8.230 nan 0.000 0.432 541 L N -0.949 120.250 121.223 -0.040 0.000 2.079 541 L HA -0.245 4.106 4.340 0.018 0.000 0.210 541 L C 2.517 179.401 176.870 0.024 0.000 1.081 541 L CA 1.647 56.495 54.840 0.013 0.000 0.752 541 L CB -0.477 41.590 42.059 0.014 0.000 0.896 541 L HN 0.430 nan 8.230 nan 0.000 0.433 542 E N -0.116 120.074 120.200 -0.016 0.000 2.107 542 E HA -0.214 4.147 4.350 0.018 0.000 0.191 542 E C 2.337 178.936 176.600 -0.003 0.000 0.982 542 E CA 0.795 57.195 56.400 -0.000 0.000 0.809 542 E CB 0.147 29.837 29.700 -0.018 0.000 0.756 542 E HN 0.289 nan 8.360 nan 0.000 0.459 543 M N 0.545 120.069 119.600 -0.128 0.000 2.149 543 M HA -0.136 4.355 4.480 0.018 0.000 0.261 543 M C 2.339 178.751 176.300 0.187 0.000 1.064 543 M CA 0.968 56.137 55.300 -0.218 0.000 1.102 543 M CB -0.929 31.041 32.600 -1.049 0.000 1.369 543 M HN 0.242 nan 8.290 nan 0.000 0.408 544 L N 0.558 121.886 121.223 0.175 0.000 2.131 544 L HA -0.101 4.250 4.340 0.018 0.000 0.206 544 L C 1.630 178.679 176.870 0.298 0.000 1.087 544 L CA 1.754 56.781 54.840 0.312 0.000 0.767 544 L CB -0.784 41.439 42.059 0.272 0.000 0.917 544 L HN 0.166 nan 8.230 nan 0.000 0.441 545 D N 0.040 120.566 120.400 0.211 0.000 2.182 545 D HA -0.151 4.500 4.640 0.018 0.000 0.201 545 D C 2.183 178.579 176.300 0.159 0.000 0.986 545 D CA 1.347 55.449 54.000 0.171 0.000 0.847 545 D CB -0.176 40.696 40.800 0.120 0.000 0.942 545 D HN 0.438 nan 8.370 nan 0.000 0.467 546 A N -0.004 122.927 122.820 0.184 0.000 2.186 546 A HA -0.175 4.156 4.320 0.018 0.000 0.219 546 A C 1.341 178.921 177.584 -0.006 0.000 1.159 546 A CA 1.108 53.208 52.037 0.105 0.000 0.680 546 A CB -0.536 18.537 19.000 0.121 0.000 0.787 546 A HN 0.387 nan 8.150 nan 0.000 0.467 547 H N -1.495 117.647 119.070 0.121 0.000 2.505 547 H HA 0.352 4.914 4.556 0.011 0.000 0.286 547 H C 0.134 175.463 175.328 0.002 0.000 1.072 547 H CA 0.070 56.167 56.048 0.081 0.000 1.141 547 H CB 0.357 30.185 29.762 0.110 0.000 1.550 547 H HN 0.436 nan 8.280 nan 0.000 0.547 548 R N 0.000 120.542 120.500 0.069 0.000 2.786 548 R HA 0.000 4.351 4.340 0.018 0.000 0.208 548 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 548 R CB 0.000 30.202 30.300 -0.163 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535