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 2b1v_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI 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 0.000 174.621 174.600 0.035 0.000 1.055 305 S CA 0.000 58.220 58.200 0.033 0.000 1.107 305 S CB 0.000 63.297 63.200 0.162 0.000 0.593 306 L N 0.132 121.388 121.223 0.055 0.000 2.824 306 L HA 0.670 4.970 4.340 -0.068 0.000 0.284 306 L C 2.051 178.938 176.870 0.028 0.000 1.031 306 L CA 1.305 56.163 54.840 0.031 0.000 1.226 306 L CB -0.609 41.463 42.059 0.021 0.000 2.283 306 L HN 0.756 nan 8.230 nan 0.000 0.569 307 A N 0.252 123.097 122.820 0.041 0.000 1.933 307 A HA -0.100 4.180 4.320 -0.068 0.000 0.218 307 A C 1.894 179.479 177.584 0.002 0.000 1.175 307 A CA 2.018 54.062 52.037 0.013 0.000 0.628 307 A CB -0.769 18.231 19.000 0.001 0.000 0.814 307 A HN 0.411 nan 8.150 nan 0.000 0.444 308 L N -0.384 120.853 121.223 0.023 0.000 2.478 308 L HA -0.019 4.280 4.340 -0.068 0.000 0.223 308 L C 1.908 178.782 176.870 0.007 0.000 1.140 308 L CA 0.869 55.717 54.840 0.013 0.000 0.842 308 L CB -0.149 41.934 42.059 0.040 0.000 0.953 308 L HN 0.252 nan 8.230 nan 0.000 0.452 309 S N -0.474 115.231 115.700 0.008 0.000 2.535 309 S HA 0.234 4.663 4.470 -0.068 0.000 0.214 309 S C 0.816 175.409 174.600 -0.011 0.000 0.980 309 S CA -0.220 57.980 58.200 0.000 0.000 0.907 309 S CB 0.117 63.320 63.200 0.004 0.000 0.790 309 S HN 0.168 nan 8.310 nan 0.000 0.510 310 L N 3.227 124.441 121.223 -0.016 0.000 2.416 310 L HA 0.166 4.466 4.340 -0.068 0.000 0.272 310 L C 1.225 178.068 176.870 -0.045 0.000 1.161 310 L CA -0.415 54.409 54.840 -0.027 0.000 0.845 310 L CB 0.449 42.491 42.059 -0.028 0.000 1.119 310 L HN 0.223 nan 8.230 nan 0.000 0.464 311 T N -0.182 114.338 114.554 -0.057 0.000 2.788 311 T HA 0.280 4.589 4.350 -0.068 0.000 0.287 311 T C 1.210 175.826 174.700 -0.141 0.000 1.007 311 T CA -0.138 61.905 62.100 -0.095 0.000 1.005 311 T CB 1.343 70.156 68.868 -0.092 0.000 1.012 311 T HN 0.645 nan 8.240 nan 0.000 0.530 312 A N 0.743 123.409 122.820 -0.256 0.000 1.902 312 A HA -0.081 4.199 4.320 -0.068 0.000 0.217 312 A C 2.101 179.522 177.584 -0.271 0.000 1.181 312 A CA 1.726 53.553 52.037 -0.350 0.000 0.623 312 A CB -1.105 17.445 19.000 -0.750 0.000 0.818 312 A HN 0.914 nan 8.150 nan 0.000 0.443 313 D N -0.518 119.714 120.400 -0.280 0.000 2.144 313 D HA -0.146 4.454 4.640 -0.068 0.000 0.199 313 D C 2.185 178.468 176.300 -0.029 0.000 0.984 313 D CA 1.439 55.403 54.000 -0.060 0.000 0.834 313 D CB -0.323 40.474 40.800 -0.005 0.000 0.955 313 D HN 0.639 nan 8.370 nan 0.000 0.465 314 Q N -0.556 119.214 119.800 -0.050 0.000 2.172 314 Q HA -0.088 4.211 4.340 -0.068 0.000 0.200 314 Q C 2.040 178.026 176.000 -0.023 0.000 0.964 314 Q CA 0.750 56.537 55.803 -0.027 0.000 0.855 314 Q CB -0.041 28.679 28.738 -0.029 0.000 0.918 314 Q HN 0.183 nan 8.270 nan 0.000 0.444 315 M N 0.092 119.670 119.600 -0.038 0.000 2.099 315 M HA -0.134 4.306 4.480 -0.068 0.000 0.262 315 M C 1.888 178.180 176.300 -0.013 0.000 1.067 315 M CA 1.455 56.737 55.300 -0.030 0.000 1.124 315 M CB -0.217 32.359 32.600 -0.040 0.000 1.353 315 M HN -0.013 nan 8.290 nan 0.000 0.410 316 V N -0.212 119.701 119.914 -0.002 0.000 2.287 316 V HA -0.282 3.798 4.120 -0.068 0.000 0.248 316 V C 2.360 178.467 176.094 0.021 0.000 1.053 316 V CA 2.150 64.460 62.300 0.018 0.000 1.027 316 V CB -1.202 30.650 31.823 0.048 0.000 0.646 316 V HN 0.571 nan 8.190 nan 0.000 0.447 317 S N 0.173 115.885 115.700 0.020 0.000 2.359 317 S HA -0.215 4.214 4.470 -0.068 0.000 0.224 317 S C 2.229 176.843 174.600 0.024 0.000 1.035 317 S CA 1.536 59.751 58.200 0.024 0.000 1.018 317 S CB -0.579 62.633 63.200 0.019 0.000 0.876 317 S HN 0.671 nan 8.310 nan 0.000 0.448 318 A N 1.540 124.367 122.820 0.011 0.000 1.877 318 A HA -0.032 4.248 4.320 -0.068 0.000 0.216 318 A C 2.156 179.750 177.584 0.017 0.000 1.186 318 A CA 1.273 53.314 52.037 0.007 0.000 0.620 318 A CB -0.823 18.171 19.000 -0.011 0.000 0.822 318 A HN 0.447 nan 8.150 nan 0.000 0.443 319 L N -0.727 120.506 121.223 0.016 0.000 2.046 319 L HA -0.171 4.129 4.340 -0.068 0.000 0.208 319 L C 2.594 179.514 176.870 0.083 0.000 1.077 319 L CA 1.003 55.868 54.840 0.043 0.000 0.747 319 L CB -0.543 41.526 42.059 0.018 0.000 0.896 319 L HN 0.381 nan 8.230 nan 0.000 0.432 320 L N -0.512 120.747 121.223 0.061 0.000 2.056 320 L HA -0.219 4.080 4.340 -0.068 0.000 0.207 320 L C 2.169 179.092 176.870 0.089 0.000 1.078 320 L CA 1.058 55.943 54.840 0.075 0.000 0.749 320 L CB -0.552 41.543 42.059 0.061 0.000 0.901 320 L HN 0.267 nan 8.230 nan 0.000 0.433 321 D N 0.189 120.634 120.400 0.074 0.000 2.178 321 D HA -0.129 4.470 4.640 -0.068 0.000 0.201 321 D C 2.110 178.469 176.300 0.099 0.000 0.980 321 D CA 1.345 55.389 54.000 0.074 0.000 0.842 321 D CB 0.050 40.882 40.800 0.052 0.000 0.948 321 D HN 0.293 nan 8.370 nan 0.000 0.472 322 A N 0.630 123.524 122.820 0.122 0.000 2.167 322 A HA -0.065 4.215 4.320 -0.068 0.000 0.214 322 A C 0.947 178.726 177.584 0.325 0.000 1.151 322 A CA 0.254 52.400 52.037 0.182 0.000 0.735 322 A CB -0.072 18.993 19.000 0.109 0.000 0.802 322 A HN -0.043 nan 8.150 nan 0.000 0.467 323 E N 1.726 122.076 120.200 0.249 0.000 2.529 323 E HA 0.079 4.388 4.350 -0.068 0.000 0.259 323 E C -2.093 174.589 176.600 0.137 0.000 0.966 323 E CA -1.016 55.495 56.400 0.186 0.000 0.937 323 E CB 0.267 30.047 29.700 0.133 0.000 0.923 323 E HN 0.387 nan 8.360 nan 0.000 0.468 324 P HA 0.192 nan 4.420 nan 0.000 0.272 324 P C -2.341 174.944 177.300 -0.025 0.000 1.230 324 P CA -1.091 62.033 63.100 0.040 0.000 0.788 324 P CB -0.257 31.439 31.700 -0.006 0.000 0.949 325 P HA 0.272 nan 4.420 nan 0.000 0.274 325 P C -0.152 177.071 177.300 -0.128 0.000 1.237 325 P CA -0.126 62.904 63.100 -0.118 0.000 0.793 325 P CB 0.725 32.310 31.700 -0.191 0.000 0.977 326 I N 1.800 122.314 120.570 -0.094 0.000 2.337 326 I HA 0.159 4.288 4.170 -0.068 0.000 0.291 326 I C 0.789 176.805 176.117 -0.168 0.000 1.046 326 I CA -0.511 60.711 61.300 -0.129 0.000 1.324 326 I CB 0.259 38.171 38.000 -0.147 0.000 1.409 326 I HN 0.112 nan 8.210 nan 0.000 0.494 327 L N 6.529 127.670 121.223 -0.137 0.000 2.439 327 L HA 0.367 4.666 4.340 -0.068 0.000 0.259 327 L C -0.590 176.204 176.870 -0.127 0.000 1.129 327 L CA -0.584 54.224 54.840 -0.054 0.000 0.803 327 L CB 0.579 42.649 42.059 0.019 0.000 1.161 327 L HN 0.392 nan 8.230 nan 0.000 0.462 328 Y N -0.373 119.952 120.300 0.041 0.000 2.453 328 Y HA 0.265 4.775 4.550 -0.066 0.000 0.326 328 Y C 0.612 176.559 175.900 0.078 0.000 1.186 328 Y CA -0.101 58.034 58.100 0.058 0.000 1.200 328 Y CB 1.925 40.416 38.460 0.052 0.000 1.247 328 Y HN 0.476 nan 8.280 nan 0.000 0.482 329 S N 0.936 116.797 115.700 0.268 0.000 2.616 329 S HA 0.082 4.512 4.470 -0.068 0.000 0.277 329 S C 0.755 175.489 174.600 0.224 0.000 1.234 329 S CA -0.786 57.545 58.200 0.219 0.000 1.028 329 S CB 0.598 63.934 63.200 0.225 0.000 0.988 329 S HN 0.775 nan 8.310 nan 0.000 0.522 330 E N 2.965 123.274 120.200 0.181 0.000 2.494 330 E HA -0.094 4.216 4.350 -0.068 0.000 0.193 330 E C -0.128 176.570 176.600 0.163 0.000 1.074 330 E CA -0.199 56.284 56.400 0.139 0.000 0.867 330 E CB -0.484 29.277 29.700 0.102 0.000 0.924 330 E HN 0.688 nan 8.360 nan 0.000 0.502 331 Y N 3.129 123.479 120.300 0.083 0.000 2.881 331 Y HA -0.081 4.431 4.550 -0.064 0.000 0.335 331 Y C -0.308 175.609 175.900 0.029 0.000 1.263 331 Y CA -0.268 57.878 58.100 0.076 0.000 1.572 331 Y CB 0.309 38.844 38.460 0.126 0.000 1.237 331 Y HN -0.119 nan 8.280 nan 0.000 0.568 332 D N 9.172 129.337 120.400 -0.392 0.000 2.396 332 D HA 0.237 4.836 4.640 -0.068 0.000 0.225 332 D C -2.032 173.697 176.300 -0.951 0.000 1.121 332 D CA -2.510 51.192 54.000 -0.497 0.000 0.853 332 D CB 1.312 41.977 40.800 -0.225 0.000 1.043 332 D HN 0.403 nan 8.370 nan 0.000 0.500 333 P HA -0.052 nan 4.420 nan 0.000 0.237 333 P C 0.928 177.997 177.300 -0.384 0.000 1.178 333 P CA 0.607 63.194 63.100 -0.856 0.000 0.766 333 P CB 0.015 31.459 31.700 -0.426 0.000 0.876 334 T N -3.850 110.523 114.554 -0.303 0.000 3.081 334 T HA 0.138 4.447 4.350 -0.068 0.000 0.255 334 T C 1.000 175.609 174.700 -0.152 0.000 1.113 334 T CA 0.020 62.015 62.100 -0.176 0.000 1.082 334 T CB -0.077 68.713 68.868 -0.131 0.000 0.939 334 T HN 0.038 nan 8.240 nan 0.000 0.506 335 R N 1.815 122.199 120.500 -0.193 0.000 2.589 335 R HA 0.536 4.835 4.340 -0.068 0.000 0.293 335 R C -2.832 173.366 176.300 -0.171 0.000 0.963 335 R CA -2.203 53.813 56.100 -0.139 0.000 0.905 335 R CB 1.051 31.287 30.300 -0.107 0.000 1.144 335 R HN 0.179 nan 8.270 nan 0.000 0.459 336 P HA 0.035 nan 4.420 nan 0.000 0.269 336 P C -0.723 176.520 177.300 -0.096 0.000 1.215 336 P CA -0.055 62.980 63.100 -0.109 0.000 0.780 336 P CB 0.377 32.065 31.700 -0.020 0.000 0.898 337 F N 0.345 120.339 119.950 0.074 0.000 2.450 337 F HA 0.293 4.784 4.527 -0.060 0.000 0.339 337 F C 1.485 177.295 175.800 0.016 0.000 1.146 337 F CA 0.416 58.441 58.000 0.042 0.000 1.267 337 F CB 0.293 39.291 39.000 -0.004 0.000 1.178 337 F HN 0.262 nan 8.300 nan 0.000 0.585 338 S N 0.266 116.105 115.700 0.231 0.000 2.677 338 S HA 0.358 4.787 4.470 -0.068 0.000 0.304 338 S C 0.750 175.393 174.600 0.073 0.000 1.108 338 S CA -0.720 57.549 58.200 0.115 0.000 0.944 338 S CB 1.629 64.873 63.200 0.074 0.000 1.127 338 S HN 0.715 nan 8.310 nan 0.000 0.511 339 E N 0.684 120.899 120.200 0.023 0.000 2.085 339 E HA -0.159 4.151 4.350 -0.068 0.000 0.194 339 E C 2.068 178.663 176.600 -0.009 0.000 0.994 339 E CA 1.526 57.918 56.400 -0.013 0.000 0.801 339 E CB -0.568 29.120 29.700 -0.020 0.000 0.743 339 E HN 0.771 nan 8.360 nan 0.000 0.453 340 A N 0.689 123.514 122.820 0.008 0.000 1.877 340 A HA -0.215 4.065 4.320 -0.068 0.000 0.216 340 A C 2.376 179.977 177.584 0.028 0.000 1.186 340 A CA 2.238 54.281 52.037 0.010 0.000 0.620 340 A CB -0.954 18.053 19.000 0.012 0.000 0.822 340 A HN 0.464 nan 8.150 nan 0.000 0.443 341 S N -0.516 115.223 115.700 0.065 0.000 2.368 341 S HA -0.231 4.198 4.470 -0.068 0.000 0.225 341 S C 2.141 176.807 174.600 0.110 0.000 1.030 341 S CA 1.807 60.073 58.200 0.110 0.000 0.999 341 S CB -0.609 62.689 63.200 0.164 0.000 0.844 341 S HN 0.547 nan 8.310 nan 0.000 0.459 342 M N 0.241 119.883 119.600 0.069 0.000 2.086 342 M HA -0.036 4.403 4.480 -0.068 0.000 0.261 342 M C 2.145 178.372 176.300 -0.121 0.000 1.067 342 M CA 1.627 56.863 55.300 -0.107 0.000 1.116 342 M CB -0.234 32.172 32.600 -0.323 0.000 1.348 342 M HN 0.263 nan 8.290 nan 0.000 0.407 343 M N -0.053 119.502 119.600 -0.074 0.000 2.159 343 M HA -0.064 4.376 4.480 -0.068 0.000 0.263 343 M C 2.288 178.569 176.300 -0.031 0.000 1.063 343 M CA 1.699 56.967 55.300 -0.055 0.000 1.110 343 M CB -1.957 30.623 32.600 -0.032 0.000 1.374 343 M HN 0.491 nan 8.290 nan 0.000 0.411 344 G N 0.128 108.924 108.800 -0.007 0.000 2.418 344 G HA2 -0.169 3.750 3.960 -0.068 0.000 0.217 344 G HA3 -0.169 3.750 3.960 -0.068 0.000 0.217 344 G C 1.683 176.593 174.900 0.016 0.000 1.158 344 G CA 0.501 45.609 45.100 0.013 0.000 0.771 344 G HN 0.406 nan 8.290 nan 0.000 0.545 345 L N -0.445 120.787 121.223 0.015 0.000 2.046 345 L HA -0.043 4.257 4.340 -0.068 0.000 0.208 345 L C 2.761 179.606 176.870 -0.041 0.000 1.077 345 L CA 0.293 55.143 54.840 0.017 0.000 0.747 345 L CB -0.377 41.704 42.059 0.036 0.000 0.896 345 L HN 0.124 nan 8.230 nan 0.000 0.432 346 L N -0.349 120.803 121.223 -0.118 0.000 2.056 346 L HA -0.152 4.148 4.340 -0.068 0.000 0.207 346 L C 2.838 179.688 176.870 -0.034 0.000 1.078 346 L CA 2.373 57.111 54.840 -0.169 0.000 0.749 346 L CB -1.286 40.619 42.059 -0.257 0.000 0.901 346 L HN 0.446 nan 8.230 nan 0.000 0.433 347 T N -4.377 110.176 114.554 -0.002 0.000 2.985 347 T HA -0.112 4.197 4.350 -0.068 0.000 0.266 347 T C 1.727 176.451 174.700 0.041 0.000 1.076 347 T CA 1.122 63.245 62.100 0.038 0.000 1.135 347 T CB -0.574 68.315 68.868 0.034 0.000 0.890 347 T HN 0.285 nan 8.240 nan 0.000 0.480 348 N N 0.732 119.453 118.700 0.035 0.000 2.084 348 N HA -0.058 4.641 4.740 -0.068 0.000 0.190 348 N C 1.835 177.382 175.510 0.062 0.000 1.030 348 N CA 1.022 54.099 53.050 0.046 0.000 0.849 348 N CB -0.386 38.132 38.487 0.051 0.000 1.012 348 N HN 0.257 nan 8.380 nan 0.000 0.423 349 L N 0.743 122.004 121.223 0.065 0.000 2.017 349 L HA -0.012 4.287 4.340 -0.068 0.000 0.208 349 L C 2.194 179.125 176.870 0.101 0.000 1.073 349 L CA 2.046 56.937 54.840 0.085 0.000 0.745 349 L CB -1.061 41.046 42.059 0.081 0.000 0.894 349 L HN 0.262 nan 8.230 nan 0.000 0.432 350 A N -0.709 122.175 122.820 0.106 0.000 1.908 350 A HA -0.315 3.964 4.320 -0.068 0.000 0.218 350 A C 2.076 179.724 177.584 0.106 0.000 1.181 350 A CA 2.017 54.139 52.037 0.141 0.000 0.627 350 A CB -1.169 17.944 19.000 0.188 0.000 0.818 350 A HN 0.655 nan 8.150 nan 0.000 0.445 351 D N -0.946 119.493 120.400 0.064 0.000 2.104 351 D HA -0.177 4.423 4.640 -0.068 0.000 0.194 351 D C 2.145 178.475 176.300 0.050 0.000 0.994 351 D CA 1.561 55.577 54.000 0.026 0.000 0.830 351 D CB -0.108 40.700 40.800 0.013 0.000 0.959 351 D HN 0.437 nan 8.370 nan 0.000 0.452 352 R N -0.064 120.485 120.500 0.082 0.000 2.092 352 R HA -0.037 4.262 4.340 -0.068 0.000 0.231 352 R C 2.371 178.783 176.300 0.187 0.000 1.119 352 R CA 1.214 57.385 56.100 0.119 0.000 0.970 352 R CB -0.149 30.233 30.300 0.137 0.000 0.864 352 R HN 0.396 nan 8.270 nan 0.000 0.440 353 E N 0.691 120.991 120.200 0.166 0.000 2.153 353 E HA -0.177 4.132 4.350 -0.068 0.000 0.194 353 E C 2.002 178.704 176.600 0.169 0.000 0.988 353 E CA 0.853 57.360 56.400 0.179 0.000 0.811 353 E CB -0.059 29.719 29.700 0.131 0.000 0.746 353 E HN 0.300 nan 8.360 nan 0.000 0.466 354 L N 0.494 121.789 121.223 0.121 0.000 2.083 354 L HA -0.188 4.111 4.340 -0.068 0.000 0.209 354 L C 2.416 179.329 176.870 0.072 0.000 1.083 354 L CA 0.705 55.599 54.840 0.090 0.000 0.752 354 L CB -0.261 41.801 42.059 0.005 0.000 0.899 354 L HN 0.053 nan 8.230 nan 0.000 0.433 355 V N -1.020 118.914 119.914 0.034 0.000 2.343 355 V HA -0.306 3.773 4.120 -0.068 0.000 0.247 355 V C 2.431 178.495 176.094 -0.051 0.000 1.051 355 V CA 1.622 63.898 62.300 -0.041 0.000 1.036 355 V CB -0.796 30.953 31.823 -0.123 0.000 0.654 355 V HN 0.480 nan 8.190 nan 0.000 0.451 356 H N -1.092 118.025 119.070 0.079 0.000 2.428 356 H HA -0.038 4.476 4.556 -0.070 0.000 0.296 356 H C 2.227 177.639 175.328 0.141 0.000 1.062 356 H CA 1.772 57.878 56.048 0.097 0.000 1.350 356 H CB -0.051 29.758 29.762 0.078 0.000 1.403 356 H HN 0.380 nan 8.280 nan 0.000 0.533 357 M N 0.629 120.372 119.600 0.239 0.000 2.117 357 M HA -0.138 4.301 4.480 -0.068 0.000 0.262 357 M C 1.971 178.467 176.300 0.327 0.000 1.065 357 M CA 1.401 56.862 55.300 0.268 0.000 1.114 357 M CB -0.100 32.616 32.600 0.193 0.000 1.361 357 M HN 0.103 nan 8.290 nan 0.000 0.408 358 I N 0.804 121.489 120.570 0.191 0.000 2.226 358 I HA -0.343 3.787 4.170 -0.068 0.000 0.245 358 I C 1.896 178.080 176.117 0.112 0.000 1.100 358 I CA 1.070 62.449 61.300 0.132 0.000 1.374 358 I CB -0.735 37.320 38.000 0.092 0.000 1.057 358 I HN 0.372 nan 8.210 nan 0.000 0.413 359 N N 0.041 118.819 118.700 0.131 0.000 2.188 359 N HA -0.229 4.471 4.740 -0.068 0.000 0.184 359 N C 1.471 177.062 175.510 0.134 0.000 1.018 359 N CA 1.257 54.378 53.050 0.118 0.000 0.858 359 N CB -0.510 38.054 38.487 0.127 0.000 0.989 359 N HN 0.540 nan 8.380 nan 0.000 0.426 360 W N 2.162 123.467 121.300 0.008 0.000 2.355 360 W HA -0.051 4.568 4.660 -0.067 0.000 0.309 360 W C 2.253 178.710 176.519 -0.103 0.000 1.206 360 W CA 2.125 59.456 57.345 -0.023 0.000 1.284 360 W CB -0.486 28.966 29.460 -0.014 0.000 1.145 360 W HN 0.051 nan 8.180 nan 0.000 0.502 361 A N 0.986 123.579 122.820 -0.380 0.000 1.908 361 A HA -0.244 4.036 4.320 -0.068 0.000 0.218 361 A C 1.958 179.091 177.584 -0.752 0.000 1.181 361 A CA 2.113 53.530 52.037 -1.033 0.000 0.627 361 A CB -0.847 17.637 19.000 -0.861 0.000 0.818 361 A HN 0.421 nan 8.150 nan 0.000 0.445 362 K N -0.800 119.458 120.400 -0.238 0.000 2.360 362 K HA -0.070 4.210 4.320 -0.068 0.000 0.201 362 K C 1.679 178.252 176.600 -0.046 0.000 1.046 362 K CA 1.067 57.373 56.287 0.032 0.000 0.945 362 K CB -0.084 32.462 32.500 0.077 0.000 0.750 362 K HN 0.424 nan 8.250 nan 0.000 0.464 363 R N 0.280 120.666 120.500 -0.189 0.000 2.362 363 R HA 0.114 4.414 4.340 -0.068 0.000 0.227 363 R C -0.117 176.038 176.300 -0.242 0.000 0.905 363 R CA -0.118 55.888 56.100 -0.157 0.000 1.067 363 R CB 0.656 30.898 30.300 -0.098 0.000 1.078 363 R HN -0.110 nan 8.270 nan 0.000 0.516 364 V N 4.324 123.984 119.914 -0.423 0.000 2.446 364 V HA 0.090 4.169 4.120 -0.068 0.000 0.276 364 V C -2.074 173.935 176.094 -0.142 0.000 1.030 364 V CA -1.559 60.507 62.300 -0.390 0.000 1.033 364 V CB 0.663 32.095 31.823 -0.652 0.000 0.993 364 V HN -0.025 nan 8.190 nan 0.000 0.477 365 P HA 0.127 nan 4.420 nan 0.000 0.260 365 P C 1.032 178.332 177.300 -0.001 0.000 1.172 365 P CA 1.655 64.736 63.100 -0.032 0.000 0.760 365 P CB 0.383 32.061 31.700 -0.036 0.000 0.773 366 G N 2.711 111.539 108.800 0.048 0.000 2.279 366 G HA2 -0.366 3.554 3.960 -0.068 0.000 0.223 366 G HA3 -0.366 3.554 3.960 -0.068 0.000 0.223 366 G C 0.929 175.903 174.900 0.124 0.000 1.015 366 G CA 0.160 45.313 45.100 0.087 0.000 0.621 366 G HN 0.498 nan 8.290 nan 0.000 0.506 367 F N 1.566 121.487 119.950 -0.047 0.000 2.134 367 F HA 0.123 4.608 4.527 -0.069 0.000 0.299 367 F C 2.546 178.334 175.800 -0.020 0.000 1.097 367 F CA 2.361 60.333 58.000 -0.046 0.000 1.264 367 F CB 0.044 38.970 39.000 -0.123 0.000 1.001 367 F HN 0.095 nan 8.300 nan 0.000 0.479 368 V N 0.142 120.093 119.914 0.062 0.000 3.141 368 V HA -0.196 3.883 4.120 -0.068 0.000 0.265 368 V C 1.392 177.445 176.094 -0.067 0.000 1.126 368 V CA 1.525 63.815 62.300 -0.017 0.000 1.141 368 V CB -0.659 31.186 31.823 0.036 0.000 0.743 368 V HN 0.302 nan 8.190 nan 0.000 0.492 369 D N -0.183 120.192 120.400 -0.042 0.000 2.224 369 D HA -0.014 4.586 4.640 -0.068 0.000 0.205 369 D C 0.746 176.971 176.300 -0.125 0.000 0.965 369 D CA 0.485 54.446 54.000 -0.065 0.000 0.852 369 D CB 0.042 40.841 40.800 -0.001 0.000 0.947 369 D HN 0.263 nan 8.370 nan 0.000 0.494 370 L N 1.240 122.360 121.223 -0.172 0.000 2.453 370 L HA 0.126 4.425 4.340 -0.068 0.000 0.261 370 L C 1.365 178.108 176.870 -0.211 0.000 1.179 370 L CA -0.296 54.411 54.840 -0.222 0.000 0.813 370 L CB 0.172 42.039 42.059 -0.319 0.000 1.110 370 L HN -0.049 nan 8.230 nan 0.000 0.466 371 T N -1.155 113.292 114.554 -0.179 0.000 2.856 371 T HA 0.072 4.381 4.350 -0.068 0.000 0.306 371 T C 1.328 175.951 174.700 -0.128 0.000 1.062 371 T CA -0.630 61.397 62.100 -0.121 0.000 1.083 371 T CB 0.450 69.280 68.868 -0.064 0.000 0.984 371 T HN 0.387 nan 8.240 nan 0.000 0.542 372 L N 1.056 122.206 121.223 -0.122 0.000 2.079 372 L HA -0.117 4.183 4.340 -0.068 0.000 0.210 372 L C 2.425 179.220 176.870 -0.125 0.000 1.081 372 L CA 2.084 56.835 54.840 -0.149 0.000 0.752 372 L CB -1.607 40.336 42.059 -0.194 0.000 0.896 372 L HN 0.875 nan 8.230 nan 0.000 0.433 373 H N -0.698 118.361 119.070 -0.019 0.000 2.353 373 H HA -0.161 4.354 4.556 -0.069 0.000 0.300 373 H C 1.843 177.214 175.328 0.072 0.000 1.090 373 H CA 1.721 57.782 56.048 0.023 0.000 1.327 373 H CB 0.198 29.961 29.762 0.002 0.000 1.383 373 H HN 0.320 nan 8.280 nan 0.000 0.508 374 D N 0.089 120.560 120.400 0.119 0.000 2.183 374 D HA -0.108 4.491 4.640 -0.068 0.000 0.203 374 D C 2.042 178.454 176.300 0.186 0.000 0.969 374 D CA 0.798 54.888 54.000 0.150 0.000 0.842 374 D CB -0.150 40.528 40.800 -0.203 0.000 0.957 374 D HN 0.490 nan 8.370 nan 0.000 0.484 375 Q N 0.158 119.932 119.800 -0.043 0.000 2.050 375 Q HA -0.094 4.206 4.340 -0.068 0.000 0.202 375 Q C 2.338 178.475 176.000 0.228 0.000 0.980 375 Q CA 0.884 56.615 55.803 -0.119 0.000 0.840 375 Q CB -0.004 28.561 28.738 -0.288 0.000 0.898 375 Q HN 0.144 nan 8.270 nan 0.000 0.424 376 V N 0.694 120.716 119.914 0.179 0.000 2.295 376 V HA -0.307 3.772 4.120 -0.068 0.000 0.246 376 V C 2.323 178.562 176.094 0.242 0.000 1.049 376 V CA 2.070 64.487 62.300 0.196 0.000 1.024 376 V CB -0.818 31.089 31.823 0.140 0.000 0.648 376 V HN 0.536 nan 8.190 nan 0.000 0.447 377 H N -0.075 119.115 119.070 0.199 0.000 2.289 377 H HA -0.170 4.350 4.556 -0.060 0.000 0.296 377 H C 2.289 177.720 175.328 0.172 0.000 1.091 377 H CA 2.264 58.422 56.048 0.184 0.000 1.274 377 H CB -0.051 29.860 29.762 0.248 0.000 1.364 377 H HN 0.332 nan 8.280 nan 0.000 0.490 378 L N 0.285 121.652 121.223 0.240 0.000 2.017 378 L HA -0.215 4.084 4.340 -0.068 0.000 0.208 378 L C 3.031 180.010 176.870 0.182 0.000 1.073 378 L CA 0.890 55.842 54.840 0.187 0.000 0.745 378 L CB -0.452 41.856 42.059 0.414 0.000 0.894 378 L HN 0.257 nan 8.230 nan 0.000 0.432 379 L N -0.599 120.791 121.223 0.277 0.000 2.056 379 L HA -0.132 4.167 4.340 -0.068 0.000 0.207 379 L C 1.470 178.516 176.870 0.295 0.000 1.078 379 L CA 0.685 55.689 54.840 0.273 0.000 0.749 379 L CB -0.263 41.959 42.059 0.273 0.000 0.901 379 L HN 0.269 nan 8.230 nan 0.000 0.433 383 W N 0.049 121.397 121.300 0.080 0.000 2.321 383 W HA -0.170 4.473 4.660 -0.029 0.000 0.306 383 W C 1.114 177.646 176.519 0.022 0.000 1.217 383 W CA 1.622 59.002 57.345 0.060 0.000 1.257 383 W CB -1.046 28.458 29.460 0.073 0.000 1.145 383 W HN 0.322 nan 8.180 nan 0.000 0.509 384 L N 1.877 122.464 121.223 -1.060 0.000 2.109 384 L HA -0.058 4.242 4.340 -0.068 0.000 0.207 384 L C 2.599 179.228 176.870 -0.401 0.000 1.086 384 L CA 1.935 56.204 54.840 -0.951 0.000 0.760 384 L CB -0.966 40.271 42.059 -1.370 0.000 0.910 384 L HN -0.008 nan 8.230 nan 0.000 0.437 385 E N -0.375 119.641 120.200 -0.308 0.000 2.085 385 E HA -0.255 4.054 4.350 -0.068 0.000 0.194 385 E C 2.237 178.786 176.600 -0.085 0.000 0.994 385 E CA 1.791 58.101 56.400 -0.150 0.000 0.801 385 E CB -0.234 29.408 29.700 -0.097 0.000 0.743 385 E HN 0.538 nan 8.360 nan 0.000 0.453 386 I N 0.990 121.521 120.570 -0.066 0.000 2.252 386 I HA -0.272 3.857 4.170 -0.068 0.000 0.245 386 I C 2.384 178.467 176.117 -0.056 0.000 1.102 386 I CA 0.909 62.170 61.300 -0.065 0.000 1.385 386 I CB -0.195 37.773 38.000 -0.053 0.000 1.064 386 I HN 0.103 nan 8.210 nan 0.000 0.414 387 L N -0.312 120.902 121.223 -0.015 0.000 2.042 387 L HA -0.251 4.048 4.340 -0.068 0.000 0.210 387 L C 2.642 179.506 176.870 -0.011 0.000 1.076 387 L CA 1.570 56.422 54.840 0.020 0.000 0.749 387 L CB -0.425 41.692 42.059 0.096 0.000 0.893 387 L HN 0.306 nan 8.230 nan 0.000 0.432 388 M N -0.877 118.693 119.600 -0.049 0.000 2.156 388 M HA -0.212 4.227 4.480 -0.068 0.000 0.264 388 M C 2.361 178.635 176.300 -0.043 0.000 1.067 388 M CA 1.670 56.927 55.300 -0.071 0.000 1.131 388 M CB -0.186 32.355 32.600 -0.098 0.000 1.368 388 M HN 0.225 nan 8.290 nan 0.000 0.416 389 I N 0.099 120.686 120.570 0.029 0.000 2.394 389 I HA -0.168 3.961 4.170 -0.068 0.000 0.251 389 I C 2.187 178.485 176.117 0.302 0.000 1.136 389 I CA 1.331 62.732 61.300 0.170 0.000 1.425 389 I CB -0.334 37.806 38.000 0.234 0.000 1.079 389 I HN 0.279 nan 8.210 nan 0.000 0.425 390 G N 1.081 110.014 108.800 0.223 0.000 2.446 390 G HA2 -0.314 3.606 3.960 -0.068 0.000 0.217 390 G HA3 -0.314 3.606 3.960 -0.068 0.000 0.217 390 G C 1.561 176.492 174.900 0.052 0.000 1.168 390 G CA 0.970 46.204 45.100 0.224 0.000 0.771 390 G HN 0.402 nan 8.290 nan 0.000 0.551 391 L N 0.824 122.014 121.223 -0.055 0.000 2.012 391 L HA -0.039 4.261 4.340 -0.068 0.000 0.210 391 L C 2.905 179.615 176.870 -0.265 0.000 1.073 391 L CA 1.567 56.275 54.840 -0.219 0.000 0.748 391 L CB -0.584 41.287 42.059 -0.314 0.000 0.891 391 L HN 0.084 nan 8.230 nan 0.000 0.431 392 V N -0.733 119.049 119.914 -0.221 0.000 2.343 392 V HA -0.318 3.761 4.120 -0.068 0.000 0.247 392 V C 2.195 178.173 176.094 -0.194 0.000 1.051 392 V CA 2.181 64.289 62.300 -0.319 0.000 1.036 392 V CB -1.002 30.522 31.823 -0.499 0.000 0.654 392 V HN 0.764 nan 8.190 nan 0.000 0.451 393 W N 1.414 122.584 121.300 -0.217 0.000 2.355 393 W HA -0.197 4.420 4.660 -0.072 0.000 0.309 393 W C 2.601 178.956 176.519 -0.272 0.000 1.206 393 W CA 1.684 58.874 57.345 -0.258 0.000 1.284 393 W CB -0.256 28.667 29.460 -0.894 0.000 1.145 393 W HN 0.171 nan 8.180 nan 0.000 0.502 394 R N 0.220 120.505 120.500 -0.358 0.000 2.127 394 R HA -0.127 4.172 4.340 -0.068 0.000 0.238 394 R C 2.096 178.201 176.300 -0.326 0.000 1.134 394 R CA 1.855 57.717 56.100 -0.397 0.000 0.975 394 R CB -0.649 29.501 30.300 -0.251 0.000 0.865 394 R HN 0.072 nan 8.270 nan 0.000 0.447 395 S N 0.567 116.089 115.700 -0.296 0.000 2.575 395 S HA 0.055 4.484 4.470 -0.068 0.000 0.215 395 S C 1.540 176.039 174.600 -0.170 0.000 0.966 395 S CA -0.015 58.059 58.200 -0.209 0.000 0.911 395 S CB 0.165 63.183 63.200 -0.304 0.000 0.780 395 S HN 0.251 nan 8.310 nan 0.000 0.514 396 M N 1.498 120.938 119.600 -0.266 0.000 2.106 396 M HA -0.118 4.321 4.480 -0.068 0.000 0.259 396 M C 0.902 177.067 176.300 -0.226 0.000 1.068 396 M CA 1.501 56.665 55.300 -0.227 0.000 1.100 396 M CB 0.011 32.440 32.600 -0.284 0.000 1.351 396 M HN 0.038 nan 8.290 nan 0.000 0.404 397 E N -0.448 119.564 120.200 -0.313 0.000 2.403 397 E HA 0.056 4.365 4.350 -0.068 0.000 0.188 397 E C -0.599 175.673 176.600 -0.547 0.000 1.056 397 E CA 0.349 56.514 56.400 -0.392 0.000 0.892 397 E CB -0.276 29.159 29.700 -0.442 0.000 1.049 397 E HN 0.592 nan 8.360 nan 0.000 0.465 398 H N -0.095 118.875 119.070 -0.167 0.000 2.348 398 H HA 0.249 4.765 4.556 -0.067 0.000 0.232 398 H C -2.419 172.834 175.328 -0.124 0.000 1.419 398 H CA -1.966 54.000 56.048 -0.135 0.000 1.416 398 H CB 0.562 30.235 29.762 -0.147 0.000 1.510 398 H HN -0.065 nan 8.280 nan 0.000 0.507 399 P HA 0.014 nan 4.420 nan 0.000 0.262 399 P C 1.196 178.480 177.300 -0.027 0.000 1.182 399 P CA 1.230 64.303 63.100 -0.045 0.000 0.761 399 P CB 0.755 32.427 31.700 -0.047 0.000 0.795 400 G N 1.707 110.481 108.800 -0.043 0.000 2.184 400 G HA2 -0.255 3.664 3.960 -0.068 0.000 0.264 400 G HA3 -0.255 3.664 3.960 -0.068 0.000 0.264 400 G C -0.023 174.857 174.900 -0.033 0.000 0.975 400 G CA 0.100 45.182 45.100 -0.030 0.000 0.642 400 G HN 0.571 nan 8.290 nan 0.000 0.536 401 K N -0.641 119.724 120.400 -0.058 0.000 2.395 401 K HA 0.756 5.036 4.320 -0.068 0.000 0.247 401 K C -0.604 175.873 176.600 -0.205 0.000 0.973 401 K CA -0.961 55.273 56.287 -0.089 0.000 0.828 401 K CB 2.160 34.624 32.500 -0.060 0.000 1.272 401 K HN 0.073 nan 8.250 nan 0.000 0.439 402 L N 2.757 123.800 121.223 -0.299 0.000 2.298 402 L HA 0.389 4.688 4.340 -0.068 0.000 0.284 402 L C -0.415 176.147 176.870 -0.513 0.000 1.013 402 L CA -0.689 53.823 54.840 -0.547 0.000 0.824 402 L CB 1.264 42.769 42.059 -0.923 0.000 1.221 402 L HN 0.433 nan 8.230 nan 0.000 0.418 403 L N 3.475 124.401 121.223 -0.495 0.000 2.399 403 L HA 0.179 4.478 4.340 -0.068 0.000 0.257 403 L C 0.642 177.292 176.870 -0.367 0.000 1.236 403 L CA -0.024 54.582 54.840 -0.390 0.000 1.144 403 L CB -0.076 41.741 42.059 -0.403 0.000 1.379 403 L HN 0.536 nan 8.230 nan 0.000 0.414 404 F N 2.473 122.304 119.950 -0.199 0.000 2.134 404 F HA -0.037 4.441 4.527 -0.081 0.000 0.299 404 F C 1.495 177.217 175.800 -0.130 0.000 1.097 404 F CA 1.193 59.102 58.000 -0.152 0.000 1.264 404 F CB -0.169 38.754 39.000 -0.127 0.000 1.001 404 F HN 0.501 nan 8.300 nan 0.000 0.479 405 A N -1.777 121.065 122.820 0.037 0.000 2.594 405 A HA 0.538 4.818 4.320 -0.068 0.000 0.291 405 A C -2.060 175.448 177.584 -0.127 0.000 1.105 405 A CA -1.161 50.831 52.037 -0.076 0.000 0.694 405 A CB 0.490 19.485 19.000 -0.009 0.000 1.291 405 A HN -0.153 nan 8.150 nan 0.000 0.410 406 P HA -0.134 nan 4.420 nan 0.000 0.217 406 P C 0.667 177.976 177.300 0.016 0.000 1.148 406 P CA 1.783 64.786 63.100 -0.161 0.000 0.828 406 P CB 0.072 31.619 31.700 -0.255 0.000 0.783 407 N N -1.138 117.638 118.700 0.126 0.000 2.235 407 N HA 0.080 4.779 4.740 -0.068 0.000 0.209 407 N C -0.184 175.489 175.510 0.271 0.000 1.122 407 N CA -0.017 53.175 53.050 0.237 0.000 0.845 407 N CB -0.153 38.536 38.487 0.336 0.000 1.004 407 N HN 0.080 nan 8.380 nan 0.000 0.499 408 L N 0.896 122.211 121.223 0.153 0.000 2.470 408 L HA 0.465 4.765 4.340 -0.068 0.000 0.256 408 L C -1.679 175.234 176.870 0.072 0.000 1.357 408 L CA -0.736 54.171 54.840 0.112 0.000 0.902 408 L CB 1.048 43.158 42.059 0.085 0.000 1.121 408 L HN 0.064 nan 8.230 nan 0.000 0.507 409 L N 3.973 125.220 121.223 0.040 0.000 2.277 409 L HA 0.603 4.903 4.340 -0.068 0.000 0.284 409 L C -1.346 175.538 176.870 0.023 0.000 1.028 409 L CA -0.064 54.752 54.840 -0.039 0.000 0.835 409 L CB 1.040 43.023 42.059 -0.127 0.000 1.215 409 L HN 0.382 nan 8.230 nan 0.000 0.425 410 L N 4.395 125.646 121.223 0.046 0.000 2.307 410 L HA 0.480 4.780 4.340 -0.068 0.000 0.284 410 L C -0.221 176.703 176.870 0.090 0.000 1.023 410 L CA -0.898 54.005 54.840 0.105 0.000 0.810 410 L CB 1.393 43.584 42.059 0.220 0.000 1.231 410 L HN 0.516 nan 8.230 nan 0.000 0.423 411 D N 1.917 122.379 120.400 0.102 0.000 2.357 411 D HA 0.031 4.630 4.640 -0.068 0.000 0.242 411 D C 0.964 177.359 176.300 0.159 0.000 1.153 411 D CA -0.290 53.764 54.000 0.090 0.000 0.918 411 D CB 1.229 42.073 40.800 0.073 0.000 1.181 411 D HN 0.448 nan 8.370 nan 0.000 0.435 412 R N 1.184 121.762 120.500 0.129 0.000 2.103 412 R HA -0.191 4.109 4.340 -0.068 0.000 0.242 412 R C 1.036 177.406 176.300 0.117 0.000 1.142 412 R CA 1.304 57.511 56.100 0.178 0.000 0.960 412 R CB -0.043 30.311 30.300 0.090 0.000 0.858 412 R HN 0.364 nan 8.270 nan 0.000 0.439 413 N N 0.926 119.660 118.700 0.057 0.000 2.381 413 N HA -0.139 4.560 4.740 -0.068 0.000 0.182 413 N C 1.479 176.970 175.510 -0.032 0.000 1.025 413 N CA 1.032 54.087 53.050 0.008 0.000 0.888 413 N CB -0.110 38.387 38.487 0.017 0.000 0.965 413 N HN 0.468 nan 8.380 nan 0.000 0.438 414 Q N -0.410 119.384 119.800 -0.009 0.000 2.435 414 Q HA 0.074 4.374 4.340 -0.068 0.000 0.207 414 Q C 1.915 177.746 176.000 -0.281 0.000 0.956 414 Q CA 0.613 56.366 55.803 -0.084 0.000 0.917 414 Q CB -0.027 28.690 28.738 -0.035 0.000 0.997 414 Q HN 0.347 nan 8.270 nan 0.000 0.497 415 G N 1.385 109.927 108.800 -0.430 0.000 2.448 415 G HA2 -0.180 3.739 3.960 -0.068 0.000 0.219 415 G HA3 -0.180 3.739 3.960 -0.068 0.000 0.219 415 G C 0.648 175.208 174.900 -0.566 0.000 1.127 415 G CA 0.297 44.761 45.100 -1.061 0.000 0.766 415 G HN 0.157 nan 8.290 nan 0.000 0.552 419 E N 2.835 123.034 120.200 -0.002 0.000 2.585 419 E HA 0.298 4.607 4.350 -0.068 0.000 0.252 419 E C 1.273 177.946 176.600 0.122 0.000 0.981 419 E CA 1.394 57.808 56.400 0.023 0.000 0.943 419 E CB 0.378 30.083 29.700 0.008 0.000 0.923 419 E HN 1.565 nan 8.360 nan 0.000 0.486 420 G N 4.245 113.072 108.800 0.046 0.000 2.168 420 G HA2 -0.341 3.578 3.960 -0.068 0.000 0.263 420 G HA3 -0.341 3.578 3.960 -0.068 0.000 0.263 420 G C 0.601 175.410 174.900 -0.151 0.000 0.977 420 G CA 0.585 45.713 45.100 0.047 0.000 0.659 420 G HN 0.642 nan 8.290 nan 0.000 0.533 421 M N -0.298 119.148 119.600 -0.256 0.000 2.476 421 M HA 0.295 4.735 4.480 -0.068 0.000 0.262 421 M C 2.354 178.404 176.300 -0.416 0.000 1.111 421 M CA 1.404 56.384 55.300 -0.532 0.000 1.127 421 M CB 0.099 32.403 32.600 -0.493 0.000 1.376 421 M HN 0.224 nan 8.290 nan 0.000 0.465 422 V N 1.001 120.718 119.914 -0.328 0.000 2.490 422 V HA -0.259 3.821 4.120 -0.068 0.000 0.250 422 V C 1.609 177.665 176.094 -0.062 0.000 1.061 422 V CA 2.181 64.343 62.300 -0.230 0.000 1.064 422 V CB -0.319 31.405 31.823 -0.164 0.000 0.670 422 V HN 0.504 nan 8.190 nan 0.000 0.461 423 E N 0.239 120.397 120.200 -0.070 0.000 2.110 423 E HA -0.170 4.140 4.350 -0.068 0.000 0.193 423 E C 1.929 178.533 176.600 0.007 0.000 0.988 423 E CA 1.882 58.269 56.400 -0.021 0.000 0.804 423 E CB -0.306 29.380 29.700 -0.024 0.000 0.745 423 E HN 0.679 nan 8.360 nan 0.000 0.458 424 I N -0.456 120.104 120.570 -0.016 0.000 2.286 424 I HA -0.199 3.930 4.170 -0.068 0.000 0.245 424 I C 1.860 178.071 176.117 0.156 0.000 1.104 424 I CA 0.847 62.167 61.300 0.034 0.000 1.397 424 I CB -0.281 37.703 38.000 -0.027 0.000 1.072 424 I HN 0.075 nan 8.210 nan 0.000 0.417 425 F N 1.494 121.395 119.950 -0.082 0.000 2.095 425 F HA -0.291 4.186 4.527 -0.084 0.000 0.298 425 F C 2.379 178.138 175.800 -0.068 0.000 1.104 425 F CA 1.085 59.050 58.000 -0.058 0.000 1.232 425 F CB -0.231 38.742 39.000 -0.045 0.000 0.987 425 F HN 0.134 nan 8.300 nan 0.000 0.475 426 D N 0.059 120.542 120.400 0.138 0.000 2.123 426 D HA -0.203 4.397 4.640 -0.068 0.000 0.196 426 D C 2.248 178.551 176.300 0.004 0.000 0.992 426 D CA 1.377 55.406 54.000 0.049 0.000 0.833 426 D CB -0.323 40.499 40.800 0.037 0.000 0.954 426 D HN 0.298 nan 8.370 nan 0.000 0.455 427 M N -0.194 119.413 119.600 0.012 0.000 2.132 427 M HA -0.081 4.359 4.480 -0.068 0.000 0.263 427 M C 2.334 178.596 176.300 -0.064 0.000 1.065 427 M CA 0.861 56.159 55.300 -0.003 0.000 1.122 427 M CB -0.191 32.432 32.600 0.039 0.000 1.365 427 M HN -0.007 nan 8.290 nan 0.000 0.411 428 L N 0.116 121.281 121.223 -0.096 0.000 2.046 428 L HA -0.226 4.074 4.340 -0.068 0.000 0.208 428 L C 2.358 179.090 176.870 -0.231 0.000 1.077 428 L CA 1.201 55.925 54.840 -0.193 0.000 0.747 428 L CB -0.637 41.264 42.059 -0.264 0.000 0.896 428 L HN 0.309 nan 8.230 nan 0.000 0.432 429 L N -0.655 120.457 121.223 -0.185 0.000 2.083 429 L HA -0.191 4.109 4.340 -0.068 0.000 0.209 429 L C 2.853 179.635 176.870 -0.145 0.000 1.083 429 L CA 1.075 55.813 54.840 -0.169 0.000 0.752 429 L CB -0.706 41.288 42.059 -0.108 0.000 0.899 429 L HN 0.252 nan 8.230 nan 0.000 0.433 430 A N -0.384 122.366 122.820 -0.117 0.000 1.902 430 A HA -0.193 4.086 4.320 -0.068 0.000 0.217 430 A C 2.357 179.850 177.584 -0.151 0.000 1.181 430 A CA 2.291 54.263 52.037 -0.108 0.000 0.623 430 A CB -0.862 18.088 19.000 -0.082 0.000 0.818 430 A HN 0.392 nan 8.150 nan 0.000 0.443 431 T N -0.625 113.807 114.554 -0.204 0.000 2.746 431 T HA -0.133 4.176 4.350 -0.068 0.000 0.267 431 T C 2.260 176.695 174.700 -0.441 0.000 1.039 431 T CA 1.672 63.591 62.100 -0.301 0.000 1.142 431 T CB -0.371 68.287 68.868 -0.349 0.000 0.866 431 T HN 0.511 nan 8.240 nan 0.000 0.444 432 S N 0.772 116.223 115.700 -0.416 0.000 2.368 432 S HA -0.150 4.280 4.470 -0.068 0.000 0.225 432 S C 2.366 176.883 174.600 -0.140 0.000 1.030 432 S CA 1.749 59.738 58.200 -0.353 0.000 0.999 432 S CB -0.622 62.405 63.200 -0.289 0.000 0.844 432 S HN 0.484 nan 8.310 nan 0.000 0.459 433 S N 0.853 116.483 115.700 -0.116 0.000 2.370 433 S HA -0.160 4.269 4.470 -0.068 0.000 0.226 433 S C 2.038 176.639 174.600 0.001 0.000 1.033 433 S CA 1.732 59.900 58.200 -0.054 0.000 1.011 433 S CB -0.523 62.641 63.200 -0.061 0.000 0.852 433 S HN 0.562 nan 8.310 nan 0.000 0.457 434 R N 0.291 120.795 120.500 0.006 0.000 2.073 434 R HA 0.008 4.308 4.340 -0.068 0.000 0.234 434 R C 1.839 178.274 176.300 0.224 0.000 1.134 434 R CA 1.887 58.033 56.100 0.078 0.000 0.952 434 R CB -1.317 29.010 30.300 0.045 0.000 0.850 434 R HN 0.452 nan 8.270 nan 0.000 0.433 435 F N 0.748 120.692 119.950 -0.009 0.000 2.120 435 F HA -0.158 4.331 4.527 -0.064 0.000 0.300 435 F C 2.455 178.263 175.800 0.015 0.000 1.095 435 F CA 1.729 59.749 58.000 0.033 0.000 1.249 435 F CB -0.791 38.244 39.000 0.058 0.000 0.995 435 F HN 0.106 nan 8.300 nan 0.000 0.480 436 R N -0.383 120.226 120.500 0.181 0.000 2.073 436 R HA -0.175 4.124 4.340 -0.068 0.000 0.234 436 R C 2.307 178.631 176.300 0.041 0.000 1.134 436 R CA 1.515 57.653 56.100 0.062 0.000 0.952 436 R CB -0.260 30.044 30.300 0.007 0.000 0.850 436 R HN 0.228 nan 8.270 nan 0.000 0.433 437 M N -0.463 119.164 119.600 0.045 0.000 2.108 437 M HA -0.212 4.227 4.480 -0.068 0.000 0.261 437 M C 2.070 178.385 176.300 0.026 0.000 1.066 437 M CA 1.752 57.067 55.300 0.026 0.000 1.107 437 M CB -0.058 32.556 32.600 0.023 0.000 1.356 437 M HN 0.206 nan 8.290 nan 0.000 0.406 438 M N -0.751 118.873 119.600 0.041 0.000 2.595 438 M HA 0.025 4.464 4.480 -0.068 0.000 0.248 438 M C 0.334 176.641 176.300 0.011 0.000 1.119 438 M CA 0.149 55.461 55.300 0.020 0.000 1.079 438 M CB -0.379 32.227 32.600 0.011 0.000 1.472 438 M HN 0.282 nan 8.290 nan 0.000 0.501 439 N N 2.082 120.796 118.700 0.024 0.000 2.714 439 N HA -0.170 4.530 4.740 -0.068 0.000 0.253 439 N C -0.779 174.752 175.510 0.035 0.000 1.024 439 N CA 0.148 53.214 53.050 0.026 0.000 0.726 439 N CB -1.188 37.306 38.487 0.011 0.000 0.908 439 N HN 0.310 nan 8.380 nan 0.000 0.542 440 L N 0.663 121.908 121.223 0.037 0.000 2.540 440 L HA 0.082 4.382 4.340 -0.068 0.000 0.276 440 L C 0.512 177.478 176.870 0.160 0.000 1.212 440 L CA 0.800 55.643 54.840 0.005 0.000 0.893 440 L CB 0.492 42.438 42.059 -0.188 0.000 1.138 440 L HN 0.208 nan 8.230 nan 0.000 0.491 441 Q N 3.469 123.308 119.800 0.064 0.000 2.214 441 Q HA 0.292 4.592 4.340 -0.068 0.000 0.251 441 Q C 1.035 177.020 176.000 -0.025 0.000 0.936 441 Q CA 0.292 56.158 55.803 0.105 0.000 0.894 441 Q CB 1.412 30.172 28.738 0.037 0.000 1.252 441 Q HN 0.890 nan 8.270 nan 0.000 0.448 442 G N 1.575 110.416 108.800 0.068 0.000 2.469 442 G HA2 -0.299 3.620 3.960 -0.068 0.000 0.220 442 G HA3 -0.299 3.620 3.960 -0.068 0.000 0.220 442 G C 0.965 175.780 174.900 -0.143 0.000 1.136 442 G CA 0.930 45.930 45.100 -0.165 0.000 0.759 442 G HN 0.548 nan 8.290 nan 0.000 0.562 443 E N 0.478 120.648 120.200 -0.052 0.000 2.106 443 E HA 0.007 4.317 4.350 -0.068 0.000 0.192 443 E C 2.439 178.990 176.600 -0.082 0.000 0.984 443 E CA 1.001 57.376 56.400 -0.042 0.000 0.806 443 E CB -0.100 29.599 29.700 -0.003 0.000 0.750 443 E HN 0.603 nan 8.360 nan 0.000 0.458 444 E N -0.144 119.997 120.200 -0.099 0.000 2.072 444 E HA -0.168 4.142 4.350 -0.068 0.000 0.191 444 E C 1.805 178.297 176.600 -0.180 0.000 0.985 444 E CA 0.833 57.162 56.400 -0.118 0.000 0.801 444 E CB -0.234 29.400 29.700 -0.110 0.000 0.750 444 E HN 0.237 nan 8.360 nan 0.000 0.452 445 F N 2.082 121.765 119.950 -0.445 0.000 2.091 445 F HA -0.259 4.224 4.527 -0.072 0.000 0.299 445 F C 2.231 177.816 175.800 -0.358 0.000 1.103 445 F CA 1.746 59.413 58.000 -0.555 0.000 1.228 445 F CB -0.580 37.711 39.000 -1.183 0.000 0.984 445 F HN -0.072 nan 8.300 nan 0.000 0.477 446 V N -1.382 118.192 119.914 -0.565 0.000 2.427 446 V HA -0.250 3.829 4.120 -0.068 0.000 0.248 446 V C 2.417 178.332 176.094 -0.297 0.000 1.051 446 V CA 1.671 63.662 62.300 -0.515 0.000 1.048 446 V CB -1.914 29.797 31.823 -0.187 0.000 0.666 446 V HN 0.542 nan 8.190 nan 0.000 0.456 447 C N 0.411 119.590 119.300 -0.202 0.000 2.413 447 C HA -0.078 4.341 4.460 -0.068 0.000 0.276 447 C C 2.790 177.700 174.990 -0.133 0.000 1.236 447 C CA 1.491 60.436 59.018 -0.122 0.000 1.735 447 C CB -1.333 26.360 27.740 -0.079 0.000 2.031 447 C HN 0.615 nan 8.230 nan 0.000 0.474 448 L N 0.574 121.686 121.223 -0.185 0.000 2.042 448 L HA -0.201 4.099 4.340 -0.068 0.000 0.210 448 L C 2.676 179.459 176.870 -0.144 0.000 1.076 448 L CA 1.715 56.472 54.840 -0.138 0.000 0.749 448 L CB -0.704 41.283 42.059 -0.121 0.000 0.893 448 L HN 0.420 nan 8.230 nan 0.000 0.432 449 K N -0.352 119.866 120.400 -0.303 0.000 2.097 449 K HA -0.140 4.139 4.320 -0.068 0.000 0.205 449 K C 2.249 178.887 176.600 0.062 0.000 1.050 449 K CA 1.452 57.600 56.287 -0.232 0.000 0.938 449 K CB 0.079 32.230 32.500 -0.583 0.000 0.718 449 K HN 0.102 nan 8.250 nan 0.000 0.442 450 S N 0.847 116.597 115.700 0.083 0.000 2.383 450 S HA -0.055 4.374 4.470 -0.068 0.000 0.227 450 S C 1.784 176.406 174.600 0.036 0.000 1.026 450 S CA 0.983 59.244 58.200 0.101 0.000 0.981 450 S CB -0.153 63.053 63.200 0.011 0.000 0.818 450 S HN 0.262 nan 8.310 nan 0.000 0.472 451 I N 1.204 121.778 120.570 0.007 0.000 2.226 451 I HA -0.198 3.931 4.170 -0.068 0.000 0.245 451 I C 1.980 178.109 176.117 0.019 0.000 1.100 451 I CA 1.168 62.472 61.300 0.007 0.000 1.374 451 I CB -0.361 37.638 38.000 -0.003 0.000 1.057 451 I HN 0.263 nan 8.210 nan 0.000 0.413 452 I N 0.143 120.728 120.570 0.024 0.000 2.163 452 I HA -0.322 3.808 4.170 -0.068 0.000 0.243 452 I C 2.539 178.689 176.117 0.055 0.000 1.085 452 I CA 1.272 62.588 61.300 0.027 0.000 1.347 452 I CB -0.329 37.685 38.000 0.022 0.000 1.044 452 I HN 0.250 nan 8.210 nan 0.000 0.408 453 L N 0.328 121.617 121.223 0.110 0.000 2.012 453 L HA -0.222 4.078 4.340 -0.068 0.000 0.210 453 L C 2.125 179.064 176.870 0.116 0.000 1.073 453 L CA 2.046 56.962 54.840 0.128 0.000 0.748 453 L CB -0.466 41.653 42.059 0.099 0.000 0.891 453 L HN 0.096 nan 8.230 nan 0.000 0.431 454 L N -0.575 120.700 121.223 0.087 0.000 2.209 454 L HA -0.017 4.282 4.340 -0.068 0.000 0.207 454 L C 2.244 179.135 176.870 0.034 0.000 1.094 454 L CA 1.526 56.423 54.840 0.095 0.000 0.790 454 L CB -1.519 40.574 42.059 0.057 0.000 0.932 454 L HN 0.475 nan 8.230 nan 0.000 0.447 455 N N -1.161 117.540 118.700 0.002 0.000 2.305 455 N HA -0.101 4.599 4.740 -0.068 0.000 0.179 455 N C 1.877 177.326 175.510 -0.102 0.000 1.019 455 N CA 1.128 54.152 53.050 -0.043 0.000 0.869 455 N CB 0.172 38.640 38.487 -0.033 0.000 1.000 455 N HN 0.025 nan 8.380 nan 0.000 0.431 456 S N -1.066 114.586 115.700 -0.081 0.000 2.374 456 S HA -0.074 4.355 4.470 -0.068 0.000 0.227 456 S C 1.586 176.095 174.600 -0.152 0.000 1.037 456 S CA 1.430 59.561 58.200 -0.115 0.000 1.024 456 S CB -0.646 62.515 63.200 -0.065 0.000 0.861 456 S HN 0.623 nan 8.310 nan 0.000 0.456 457 G N -0.293 108.415 108.800 -0.153 0.000 3.233 457 G HA2 0.184 4.103 3.960 -0.068 0.000 0.234 457 G HA3 0.184 4.103 3.960 -0.068 0.000 0.234 457 G C 1.019 175.751 174.900 -0.280 0.000 1.137 457 G CA -0.059 44.923 45.100 -0.196 0.000 0.763 457 G HN 0.362 nan 8.290 nan 0.000 0.549 458 V N -0.068 119.682 119.914 -0.273 0.000 2.667 458 V HA -0.081 3.998 4.120 -0.068 0.000 0.252 458 V C 2.151 178.227 176.094 -0.029 0.000 1.065 458 V CA 1.268 63.369 62.300 -0.333 0.000 1.083 458 V CB -0.466 31.317 31.823 -0.066 0.000 0.692 458 V HN 0.438 nan 8.190 nan 0.000 0.468 459 Y N 1.295 121.533 120.300 -0.103 0.000 2.352 459 Y HA -0.034 4.478 4.550 -0.062 0.000 0.292 459 Y C 2.455 178.339 175.900 -0.027 0.000 1.136 459 Y CA 1.318 59.417 58.100 -0.001 0.000 1.227 459 Y CB -1.085 37.386 38.460 0.018 0.000 0.991 459 Y HN 0.516 nan 8.280 nan 0.000 0.545 460 T N -2.640 111.955 114.554 0.068 0.000 3.273 460 T HA 0.224 4.534 4.350 -0.068 0.000 0.254 460 T C 0.349 174.973 174.700 -0.128 0.000 1.002 460 T CA -0.296 61.819 62.100 0.026 0.000 0.913 460 T CB -1.243 67.686 68.868 0.101 0.000 1.056 460 T HN -0.090 nan 8.240 nan 0.000 0.576 471 E N 1.612 121.770 120.200 -0.070 0.000 2.028 471 E HA -0.044 4.266 4.350 -0.068 0.000 0.191 471 E C 1.753 178.329 176.600 -0.040 0.000 0.988 471 E CA 0.858 57.172 56.400 -0.144 0.000 0.799 471 E CB 0.101 29.570 29.700 -0.386 0.000 0.755 471 E HN 0.178 nan 8.360 nan 0.000 0.447 472 K N 0.714 121.138 120.400 0.042 0.000 2.057 472 K HA -0.154 4.126 4.320 -0.068 0.000 0.207 472 K C 1.994 178.748 176.600 0.257 0.000 1.049 472 K CA 1.249 57.672 56.287 0.226 0.000 0.931 472 K CB -0.087 32.603 32.500 0.317 0.000 0.714 472 K HN 0.031 nan 8.250 nan 0.000 0.440 473 D N 0.289 120.812 120.400 0.204 0.000 2.123 473 D HA -0.209 4.390 4.640 -0.068 0.000 0.196 473 D C 1.825 178.234 176.300 0.183 0.000 0.992 473 D CA 1.214 55.331 54.000 0.196 0.000 0.833 473 D CB -0.061 40.809 40.800 0.117 0.000 0.954 473 D HN 0.320 nan 8.370 nan 0.000 0.455 474 H N 0.241 119.341 119.070 0.050 0.000 2.357 474 H HA -0.053 4.463 4.556 -0.068 0.000 0.301 474 H C 2.466 177.814 175.328 0.032 0.000 1.082 474 H CA 0.975 57.038 56.048 0.025 0.000 1.342 474 H CB 0.029 29.782 29.762 -0.015 0.000 1.389 474 H HN 0.174 nan 8.280 nan 0.000 0.511 475 I N 0.078 120.638 120.570 -0.017 0.000 2.286 475 I HA -0.271 3.858 4.170 -0.068 0.000 0.248 475 I C 2.132 178.178 176.117 -0.118 0.000 1.115 475 I CA 1.308 62.553 61.300 -0.092 0.000 1.392 475 I CB -0.415 37.587 38.000 0.003 0.000 1.065 475 I HN 0.332 nan 8.210 nan 0.000 0.418 476 H N 0.125 119.221 119.070 0.043 0.000 2.423 476 H HA -0.029 4.486 4.556 -0.067 0.000 0.297 476 H C 2.396 177.720 175.328 -0.006 0.000 1.075 476 H CA 0.972 57.043 56.048 0.038 0.000 1.342 476 H CB 0.082 29.879 29.762 0.058 0.000 1.395 476 H HN 0.157 nan 8.280 nan 0.000 0.530 477 R N -0.033 120.504 120.500 0.061 0.000 2.075 477 R HA -0.094 4.206 4.340 -0.068 0.000 0.232 477 R C 2.189 178.449 176.300 -0.066 0.000 1.126 477 R CA 1.296 57.393 56.100 -0.005 0.000 0.963 477 R CB -0.224 30.066 30.300 -0.016 0.000 0.858 477 R HN 0.168 nan 8.270 nan 0.000 0.435 478 V N 1.607 121.424 119.914 -0.163 0.000 2.343 478 V HA -0.232 3.848 4.120 -0.068 0.000 0.247 478 V C 2.349 178.408 176.094 -0.058 0.000 1.051 478 V CA 1.582 63.797 62.300 -0.142 0.000 1.036 478 V CB -0.451 31.250 31.823 -0.204 0.000 0.654 478 V HN 0.277 nan 8.190 nan 0.000 0.451 479 L N -0.123 121.083 121.223 -0.028 0.000 2.042 479 L HA -0.224 4.076 4.340 -0.068 0.000 0.210 479 L C 2.404 179.290 176.870 0.027 0.000 1.076 479 L CA 1.672 56.520 54.840 0.013 0.000 0.749 479 L CB -0.721 41.369 42.059 0.052 0.000 0.893 479 L HN 0.341 nan 8.230 nan 0.000 0.432 480 D N -0.171 120.251 120.400 0.036 0.000 2.117 480 D HA -0.163 4.437 4.640 -0.068 0.000 0.197 480 D C 2.211 178.520 176.300 0.014 0.000 0.987 480 D CA 0.980 54.999 54.000 0.032 0.000 0.829 480 D CB -0.079 40.741 40.800 0.034 0.000 0.961 480 D HN 0.150 nan 8.370 nan 0.000 0.460 481 K N 0.461 120.859 120.400 -0.003 0.000 2.097 481 K HA -0.044 4.235 4.320 -0.068 0.000 0.206 481 K C 2.300 178.894 176.600 -0.011 0.000 1.049 481 K CA 0.424 56.704 56.287 -0.013 0.000 0.933 481 K CB -0.280 32.203 32.500 -0.029 0.000 0.717 481 K HN 0.324 nan 8.250 nan 0.000 0.442 482 I N 0.834 121.398 120.570 -0.010 0.000 2.353 482 I HA -0.197 3.932 4.170 -0.068 0.000 0.248 482 I C 2.047 178.168 176.117 0.006 0.000 1.119 482 I CA 1.033 62.328 61.300 -0.008 0.000 1.417 482 I CB -0.631 37.360 38.000 -0.015 0.000 1.078 482 I HN 0.079 nan 8.210 nan 0.000 0.421 483 T N 0.345 114.909 114.554 0.017 0.000 2.684 483 T HA -0.185 4.124 4.350 -0.068 0.000 0.267 483 T C 1.502 176.225 174.700 0.038 0.000 1.036 483 T CA 1.655 63.773 62.100 0.029 0.000 1.148 483 T CB -0.351 68.539 68.868 0.036 0.000 0.863 483 T HN 0.297 nan 8.240 nan 0.000 0.436 484 D N 0.947 121.366 120.400 0.032 0.000 2.133 484 D HA -0.082 4.517 4.640 -0.068 0.000 0.195 484 D C 2.323 178.657 176.300 0.057 0.000 0.997 484 D CA 1.306 55.330 54.000 0.040 0.000 0.840 484 D CB -0.644 40.166 40.800 0.017 0.000 0.947 484 D HN 0.351 nan 8.370 nan 0.000 0.452 485 T N 0.871 115.447 114.554 0.036 0.000 2.777 485 T HA -0.042 4.268 4.350 -0.068 0.000 0.266 485 T C 2.233 176.991 174.700 0.096 0.000 1.040 485 T CA 0.405 62.538 62.100 0.056 0.000 1.141 485 T CB -0.230 68.645 68.868 0.012 0.000 0.868 485 T HN 0.116 nan 8.240 nan 0.000 0.444 486 L N 0.495 121.748 121.223 0.050 0.000 2.017 486 L HA -0.078 4.222 4.340 -0.068 0.000 0.208 486 L C 2.489 179.383 176.870 0.041 0.000 1.073 486 L CA 0.934 55.794 54.840 0.032 0.000 0.745 486 L CB -0.467 41.600 42.059 0.013 0.000 0.894 486 L HN 0.239 nan 8.230 nan 0.000 0.432 487 I N -0.501 120.104 120.570 0.059 0.000 2.226 487 I HA -0.331 3.799 4.170 -0.068 0.000 0.245 487 I C 2.523 178.671 176.117 0.053 0.000 1.100 487 I CA 1.711 63.042 61.300 0.052 0.000 1.374 487 I CB -1.278 36.765 38.000 0.072 0.000 1.057 487 I HN 0.406 nan 8.210 nan 0.000 0.413 488 H N 1.441 120.509 119.070 -0.003 0.000 2.319 488 H HA -0.178 4.337 4.556 -0.068 0.000 0.297 488 H C 2.211 177.533 175.328 -0.010 0.000 1.097 488 H CA 1.923 57.968 56.048 -0.006 0.000 1.285 488 H CB -0.324 29.436 29.762 -0.004 0.000 1.368 488 H HN 0.233 nan 8.280 nan 0.000 0.495 489 L N -0.570 120.598 121.223 -0.091 0.000 2.083 489 L HA -0.188 4.111 4.340 -0.068 0.000 0.209 489 L C 2.692 179.485 176.870 -0.130 0.000 1.083 489 L CA 1.592 56.346 54.840 -0.144 0.000 0.752 489 L CB -0.348 41.695 42.059 -0.028 0.000 0.899 489 L HN 0.412 nan 8.230 nan 0.000 0.433 490 M N -0.917 118.634 119.600 -0.081 0.000 2.132 490 M HA -0.136 4.303 4.480 -0.068 0.000 0.263 490 M C 2.541 178.788 176.300 -0.088 0.000 1.065 490 M CA 1.654 56.912 55.300 -0.070 0.000 1.122 490 M CB -0.499 32.072 32.600 -0.048 0.000 1.365 490 M HN 0.296 nan 8.290 nan 0.000 0.411 491 A N 0.789 123.548 122.820 -0.101 0.000 1.877 491 A HA -0.182 4.097 4.320 -0.068 0.000 0.216 491 A C 2.144 179.655 177.584 -0.121 0.000 1.186 491 A CA 1.761 53.738 52.037 -0.099 0.000 0.620 491 A CB -0.589 18.365 19.000 -0.077 0.000 0.822 491 A HN 0.402 nan 8.150 nan 0.000 0.443 492 K N -0.496 119.785 120.400 -0.199 0.000 2.103 492 K HA -0.104 4.175 4.320 -0.068 0.000 0.207 492 K C 2.009 178.543 176.600 -0.111 0.000 1.048 492 K CA 1.129 57.305 56.287 -0.185 0.000 0.930 492 K CB -0.292 32.035 32.500 -0.287 0.000 0.716 492 K HN 0.459 nan 8.250 nan 0.000 0.444 493 A N 0.119 122.880 122.820 -0.099 0.000 2.209 493 A HA 0.094 4.373 4.320 -0.068 0.000 0.212 493 A C 1.368 178.920 177.584 -0.052 0.000 1.158 493 A CA 1.105 53.104 52.037 -0.064 0.000 0.742 493 A CB -0.310 18.657 19.000 -0.055 0.000 0.790 493 A HN 0.457 nan 8.150 nan 0.000 0.472 494 G N -2.081 106.685 108.800 -0.058 0.000 2.141 494 G HA2 -0.154 3.765 3.960 -0.068 0.000 0.231 494 G HA3 -0.154 3.765 3.960 -0.068 0.000 0.231 494 G C -0.140 174.732 174.900 -0.046 0.000 0.984 494 G CA 0.074 45.147 45.100 -0.046 0.000 0.660 494 G HN 0.329 nan 8.290 nan 0.000 0.525 495 L N 2.203 123.394 121.223 -0.053 0.000 2.426 495 L HA 0.520 4.820 4.340 -0.068 0.000 0.271 495 L C 1.704 178.535 176.870 -0.066 0.000 1.169 495 L CA 0.725 55.532 54.840 -0.055 0.000 0.836 495 L CB 0.746 42.770 42.059 -0.058 0.000 1.112 495 L HN 0.447 nan 8.230 nan 0.000 0.465 496 T N -0.206 114.312 114.554 -0.062 0.000 2.802 496 T HA 0.091 4.400 4.350 -0.068 0.000 0.305 496 T C 1.290 175.919 174.700 -0.118 0.000 1.053 496 T CA -0.551 61.507 62.100 -0.070 0.000 1.058 496 T CB 0.439 69.277 68.868 -0.050 0.000 0.988 496 T HN 0.408 nan 8.240 nan 0.000 0.539 497 L N 0.897 122.038 121.223 -0.136 0.000 2.013 497 L HA -0.111 4.188 4.340 -0.068 0.000 0.212 497 L C 3.062 179.730 176.870 -0.337 0.000 1.073 497 L CA 2.159 56.843 54.840 -0.259 0.000 0.753 497 L CB -1.224 40.743 42.059 -0.153 0.000 0.890 497 L HN 0.979 nan 8.230 nan 0.000 0.432 498 Q N -1.294 118.427 119.800 -0.132 0.000 2.084 498 Q HA -0.265 4.034 4.340 -0.068 0.000 0.202 498 Q C 2.185 178.158 176.000 -0.045 0.000 0.978 498 Q CA 1.882 57.659 55.803 -0.042 0.000 0.844 498 Q CB -0.088 28.652 28.738 0.002 0.000 0.898 498 Q HN 0.620 nan 8.270 nan 0.000 0.426 499 Q N -0.229 119.534 119.800 -0.062 0.000 2.124 499 Q HA -0.204 4.095 4.340 -0.068 0.000 0.202 499 Q C 2.146 178.114 176.000 -0.053 0.000 0.977 499 Q CA 1.550 57.327 55.803 -0.043 0.000 0.850 499 Q CB 0.049 28.762 28.738 -0.041 0.000 0.901 499 Q HN 0.492 nan 8.270 nan 0.000 0.429 500 Q N -0.610 119.117 119.800 -0.121 0.000 2.050 500 Q HA -0.184 4.116 4.340 -0.068 0.000 0.202 500 Q C 1.987 177.968 176.000 -0.031 0.000 0.980 500 Q CA 1.196 56.928 55.803 -0.117 0.000 0.840 500 Q CB -0.039 28.571 28.738 -0.214 0.000 0.898 500 Q HN 0.509 nan 8.270 nan 0.000 0.424 501 H N 0.629 119.700 119.070 0.003 0.000 2.353 501 H HA -0.090 4.425 4.556 -0.068 0.000 0.300 501 H C 2.035 177.367 175.328 0.006 0.000 1.090 501 H CA 1.317 57.369 56.048 0.006 0.000 1.327 501 H CB -0.162 29.605 29.762 0.007 0.000 1.383 501 H HN 0.353 nan 8.280 nan 0.000 0.508 502 Q N 0.199 120.071 119.800 0.121 0.000 2.084 502 Q HA -0.134 4.165 4.340 -0.068 0.000 0.202 502 Q C 2.484 178.512 176.000 0.048 0.000 0.978 502 Q CA 1.141 56.985 55.803 0.069 0.000 0.844 502 Q CB 0.029 28.793 28.738 0.044 0.000 0.898 502 Q HN 0.315 nan 8.270 nan 0.000 0.426 503 R N 0.386 120.906 120.500 0.033 0.000 2.090 503 R HA -0.133 4.166 4.340 -0.068 0.000 0.228 503 R C 2.243 178.558 176.300 0.024 0.000 1.110 503 R CA 0.715 56.826 56.100 0.018 0.000 0.973 503 R CB -0.161 30.138 30.300 -0.001 0.000 0.869 503 R HN 0.204 nan 8.270 nan 0.000 0.440 504 L N 0.787 122.035 121.223 0.042 0.000 2.012 504 L HA -0.104 4.196 4.340 -0.068 0.000 0.210 504 L C 2.234 179.129 176.870 0.043 0.000 1.073 504 L CA 2.250 57.117 54.840 0.045 0.000 0.748 504 L CB -0.735 41.370 42.059 0.076 0.000 0.891 504 L HN 0.220 nan 8.230 nan 0.000 0.431 505 A N -1.054 121.797 122.820 0.051 0.000 1.883 505 A HA -0.288 3.991 4.320 -0.068 0.000 0.217 505 A C 2.183 179.795 177.584 0.046 0.000 1.186 505 A CA 1.962 54.026 52.037 0.045 0.000 0.624 505 A CB -0.690 18.337 19.000 0.045 0.000 0.822 505 A HN 0.667 nan 8.150 nan 0.000 0.444 506 Q N -0.383 119.443 119.800 0.043 0.000 2.061 506 Q HA -0.145 4.155 4.340 -0.068 0.000 0.204 506 Q C 2.124 178.154 176.000 0.051 0.000 0.984 506 Q CA 1.698 57.529 55.803 0.046 0.000 0.846 506 Q CB -0.383 28.374 28.738 0.033 0.000 0.902 506 Q HN 0.682 nan 8.270 nan 0.000 0.421 507 L N 0.119 121.360 121.223 0.029 0.000 2.017 507 L HA -0.204 4.096 4.340 -0.068 0.000 0.208 507 L C 2.278 179.176 176.870 0.045 0.000 1.073 507 L CA 1.015 55.865 54.840 0.016 0.000 0.745 507 L CB -0.404 41.642 42.059 -0.021 0.000 0.894 507 L HN 0.292 nan 8.230 nan 0.000 0.432 508 L N -0.701 120.548 121.223 0.043 0.000 2.201 508 L HA -0.188 4.111 4.340 -0.068 0.000 0.212 508 L C 2.426 179.336 176.870 0.066 0.000 1.105 508 L CA 0.774 55.642 54.840 0.047 0.000 0.775 508 L CB -0.327 41.753 42.059 0.036 0.000 0.913 508 L HN 0.300 nan 8.230 nan 0.000 0.440 509 L N -0.337 120.935 121.223 0.082 0.000 2.201 509 L HA -0.171 4.128 4.340 -0.068 0.000 0.212 509 L C 2.419 179.414 176.870 0.209 0.000 1.105 509 L CA 0.980 55.885 54.840 0.108 0.000 0.775 509 L CB -0.259 41.868 42.059 0.112 0.000 0.913 509 L HN 0.269 nan 8.230 nan 0.000 0.440 510 I N -0.106 120.596 120.570 0.219 0.000 2.361 510 I HA -0.313 3.817 4.170 -0.068 0.000 0.251 510 I C 2.266 178.535 176.117 0.253 0.000 1.133 510 I CA 1.201 62.678 61.300 0.295 0.000 1.413 510 I CB -0.198 37.963 38.000 0.269 0.000 1.073 510 I HN 0.280 nan 8.210 nan 0.000 0.424 511 L N -0.144 121.170 121.223 0.152 0.000 2.265 511 L HA -0.175 4.124 4.340 -0.068 0.000 0.215 511 L C 2.668 179.570 176.870 0.053 0.000 1.117 511 L CA 1.014 55.910 54.840 0.093 0.000 0.782 511 L CB -0.592 41.497 42.059 0.050 0.000 0.914 511 L HN 0.272 nan 8.230 nan 0.000 0.441 512 S N -0.523 115.191 115.700 0.024 0.000 2.387 512 S HA -0.181 4.248 4.470 -0.068 0.000 0.226 512 S C 1.853 176.395 174.600 -0.097 0.000 1.026 512 S CA 1.074 59.226 58.200 -0.081 0.000 0.972 512 S CB -0.164 62.928 63.200 -0.181 0.000 0.814 512 S HN 0.524 nan 8.310 nan 0.000 0.477 513 H N 0.793 119.883 119.070 0.034 0.000 2.389 513 H HA 0.169 4.682 4.556 -0.071 0.000 0.299 513 H C 2.023 177.386 175.328 0.059 0.000 1.081 513 H CA 1.753 57.828 56.048 0.044 0.000 1.345 513 H CB -0.206 29.571 29.762 0.025 0.000 1.393 513 H HN 0.355 nan 8.280 nan 0.000 0.520 514 I N 0.273 120.936 120.570 0.154 0.000 2.226 514 I HA -0.267 3.862 4.170 -0.068 0.000 0.245 514 I C 2.574 178.703 176.117 0.020 0.000 1.100 514 I CA 1.166 62.507 61.300 0.068 0.000 1.374 514 I CB -0.127 37.912 38.000 0.065 0.000 1.057 514 I HN 0.122 nan 8.210 nan 0.000 0.413 515 R N 0.523 121.034 120.500 0.019 0.000 2.083 515 R HA -0.266 4.034 4.340 -0.068 0.000 0.237 515 R C 2.396 178.694 176.300 -0.003 0.000 1.137 515 R CA 1.946 58.038 56.100 -0.014 0.000 0.951 515 R CB -0.701 29.588 30.300 -0.018 0.000 0.851 515 R HN 0.391 nan 8.270 nan 0.000 0.434 516 H N -0.351 118.688 119.070 -0.051 0.000 2.319 516 H HA -0.093 4.443 4.556 -0.033 0.000 0.299 516 H C 1.867 177.171 175.328 -0.039 0.000 1.092 516 H CA 2.672 58.694 56.048 -0.043 0.000 1.302 516 H CB -0.114 29.626 29.762 -0.037 0.000 1.373 516 H HN 0.198 nan 8.280 nan 0.000 0.497 517 M N -0.987 118.609 119.600 -0.007 0.000 2.159 517 M HA -0.192 4.248 4.480 -0.068 0.000 0.263 517 M C 2.652 178.867 176.300 -0.141 0.000 1.063 517 M CA 1.667 56.924 55.300 -0.072 0.000 1.110 517 M CB -0.259 32.329 32.600 -0.020 0.000 1.374 517 M HN 0.333 nan 8.290 nan 0.000 0.411 518 S N 0.740 116.348 115.700 -0.154 0.000 2.356 518 S HA -0.165 4.265 4.470 -0.068 0.000 0.223 518 S C 1.413 175.864 174.600 -0.249 0.000 1.032 518 S CA 1.961 60.019 58.200 -0.236 0.000 1.005 518 S CB -0.445 62.600 63.200 -0.257 0.000 0.867 518 S HN 0.542 nan 8.310 nan 0.000 0.449 519 N N 0.380 118.956 118.700 -0.207 0.000 2.120 519 N HA -0.066 4.633 4.740 -0.068 0.000 0.188 519 N C 1.821 177.226 175.510 -0.175 0.000 1.024 519 N CA 1.160 54.101 53.050 -0.182 0.000 0.852 519 N CB -0.032 38.366 38.487 -0.149 0.000 1.003 519 N HN 0.230 nan 8.380 nan 0.000 0.424 520 K N 0.556 120.822 120.400 -0.223 0.000 2.057 520 K HA 0.008 4.288 4.320 -0.068 0.000 0.206 520 K C 2.144 178.706 176.600 -0.064 0.000 1.050 520 K CA 0.997 57.187 56.287 -0.161 0.000 0.935 520 K CB -0.936 31.437 32.500 -0.212 0.000 0.715 520 K HN 0.238 nan 8.250 nan 0.000 0.439 521 G N 0.969 109.720 108.800 -0.083 0.000 2.422 521 G HA2 -0.265 3.654 3.960 -0.068 0.000 0.218 521 G HA3 -0.265 3.654 3.960 -0.068 0.000 0.218 521 G C 1.649 176.552 174.900 0.006 0.000 1.146 521 G CA 0.943 46.029 45.100 -0.024 0.000 0.769 521 G HN 0.198 nan 8.290 nan 0.000 0.547 522 M N 0.468 120.014 119.600 -0.090 0.000 2.117 522 M HA 0.033 4.472 4.480 -0.068 0.000 0.262 522 M C 2.360 178.686 176.300 0.044 0.000 1.065 522 M CA 1.224 56.481 55.300 -0.071 0.000 1.114 522 M CB -0.177 32.290 32.600 -0.221 0.000 1.361 522 M HN 0.101 nan 8.290 nan 0.000 0.408 523 E N -0.989 119.229 120.200 0.031 0.000 2.077 523 E HA -0.247 4.063 4.350 -0.068 0.000 0.193 523 E C 2.149 178.833 176.600 0.140 0.000 0.989 523 E CA 1.294 57.745 56.400 0.084 0.000 0.800 523 E CB -0.775 28.952 29.700 0.044 0.000 0.746 523 E HN 0.680 nan 8.360 nan 0.000 0.452 524 H N 0.877 119.969 119.070 0.037 0.000 2.326 524 H HA -0.020 4.467 4.556 -0.116 0.000 0.301 524 H C 2.353 177.713 175.328 0.054 0.000 1.081 524 H CA 0.974 57.042 56.048 0.034 0.000 1.334 524 H CB -0.165 29.603 29.762 0.010 0.000 1.385 524 H HN 0.115 nan 8.280 nan 0.000 0.504 525 L N 0.085 121.382 121.223 0.124 0.000 2.042 525 L HA -0.253 4.047 4.340 -0.068 0.000 0.210 525 L C 2.470 179.380 176.870 0.067 0.000 1.076 525 L CA 1.556 56.452 54.840 0.093 0.000 0.749 525 L CB -0.517 41.652 42.059 0.183 0.000 0.893 525 L HN 0.313 nan 8.230 nan 0.000 0.432 526 Y N 0.020 120.316 120.300 -0.006 0.000 2.293 526 Y HA -0.296 4.196 4.550 -0.097 0.000 0.291 526 Y C 2.914 178.787 175.900 -0.046 0.000 1.137 526 Y CA 1.707 59.804 58.100 -0.005 0.000 1.202 526 Y CB 0.044 38.516 38.460 0.019 0.000 0.990 526 Y HN 0.371 nan 8.280 nan 0.000 0.537 527 S N -0.480 115.185 115.700 -0.058 0.000 2.387 527 S HA -0.186 4.244 4.470 -0.068 0.000 0.226 527 S C 1.886 176.355 174.600 -0.218 0.000 1.026 527 S CA 1.225 59.334 58.200 -0.152 0.000 0.972 527 S CB -0.420 62.710 63.200 -0.116 0.000 0.814 527 S HN 0.367 nan 8.310 nan 0.000 0.477 528 M N 1.715 121.159 119.600 -0.259 0.000 2.213 528 M HA 0.168 4.607 4.480 -0.068 0.000 0.263 528 M C 1.405 177.610 176.300 -0.158 0.000 1.062 528 M CA 1.062 56.233 55.300 -0.214 0.000 1.105 528 M CB -1.289 31.179 32.600 -0.220 0.000 1.385 528 M HN 0.411 nan 8.290 nan 0.000 0.417 532 N N 0.538 119.183 118.700 -0.093 0.000 2.741 532 N HA -0.212 4.488 4.740 -0.068 0.000 0.250 532 N C 0.504 175.981 175.510 -0.055 0.000 1.115 532 N CA 0.375 53.383 53.050 -0.069 0.000 0.724 532 N CB -0.666 37.788 38.487 -0.055 0.000 1.090 532 N HN -0.016 nan 8.380 nan 0.000 0.558 533 V N -0.910 118.965 119.914 -0.064 0.000 2.469 533 V HA -0.103 3.977 4.120 -0.068 0.000 0.251 533 V C 1.056 177.128 176.094 -0.037 0.000 1.064 533 V CA 1.748 64.018 62.300 -0.051 0.000 1.066 533 V CB -0.022 31.762 31.823 -0.064 0.000 0.667 533 V HN 0.302 nan 8.190 nan 0.000 0.461 534 V N -0.202 119.688 119.914 -0.040 0.000 3.077 534 V HA 0.407 4.486 4.120 -0.068 0.000 0.299 534 V C -2.641 173.439 176.094 -0.024 0.000 1.276 534 V CA -1.328 60.958 62.300 -0.024 0.000 0.993 534 V CB 2.919 34.732 31.823 -0.017 0.000 1.076 534 V HN 0.169 nan 8.190 nan 0.000 0.434 535 P HA 0.480 nan 4.420 nan 0.000 0.282 535 P C -1.424 175.872 177.300 -0.007 0.000 1.249 535 P CA -0.270 62.823 63.100 -0.013 0.000 0.806 535 P CB 1.170 32.866 31.700 -0.007 0.000 0.984 536 L N 1.214 122.432 121.223 -0.007 0.000 2.333 536 L HA 0.398 4.697 4.340 -0.068 0.000 0.269 536 L C 1.064 177.930 176.870 -0.007 0.000 1.010 536 L CA -0.982 53.856 54.840 -0.003 0.000 0.818 536 L CB 1.798 43.859 42.059 0.003 0.000 1.306 536 L HN 0.441 nan 8.230 nan 0.000 0.430 537 S N -0.842 114.851 115.700 -0.012 0.000 2.584 537 S HA 0.031 4.461 4.470 -0.068 0.000 0.270 537 S C 0.524 175.108 174.600 -0.027 0.000 1.346 537 S CA -0.581 57.608 58.200 -0.017 0.000 1.018 537 S CB 0.961 64.149 63.200 -0.020 0.000 0.899 537 S HN 0.608 nan 8.310 nan 0.000 0.542 538 D N 0.601 120.987 120.400 -0.022 0.000 2.133 538 D HA -0.115 4.484 4.640 -0.068 0.000 0.195 538 D C 1.742 178.016 176.300 -0.043 0.000 0.997 538 D CA 1.117 55.103 54.000 -0.023 0.000 0.840 538 D CB -0.425 40.366 40.800 -0.015 0.000 0.947 538 D HN 0.488 nan 8.370 nan 0.000 0.452 539 L N 0.526 121.714 121.223 -0.058 0.000 1.989 539 L HA -0.147 4.152 4.340 -0.068 0.000 0.211 539 L C 2.168 178.939 176.870 -0.165 0.000 1.071 539 L CA 1.400 56.182 54.840 -0.097 0.000 0.749 539 L CB -0.852 41.152 42.059 -0.091 0.000 0.890 539 L HN 0.010 nan 8.230 nan 0.000 0.431 540 L N -0.783 120.344 121.223 -0.160 0.000 2.042 540 L HA -0.211 4.089 4.340 -0.068 0.000 0.210 540 L C 2.395 179.170 176.870 -0.159 0.000 1.076 540 L CA 1.801 56.506 54.840 -0.226 0.000 0.749 540 L CB -0.731 41.258 42.059 -0.116 0.000 0.893 540 L HN 0.317 nan 8.230 nan 0.000 0.432 541 L N -0.966 120.218 121.223 -0.066 0.000 2.042 541 L HA -0.241 4.059 4.340 -0.068 0.000 0.210 541 L C 2.476 179.346 176.870 0.000 0.000 1.076 541 L CA 1.528 56.366 54.840 -0.003 0.000 0.749 541 L CB -0.535 41.529 42.059 0.009 0.000 0.893 541 L HN 0.365 nan 8.230 nan 0.000 0.432 542 E N -0.586 119.589 120.200 -0.042 0.000 2.106 542 E HA -0.190 4.120 4.350 -0.068 0.000 0.192 542 E C 2.286 178.859 176.600 -0.045 0.000 0.984 542 E CA 0.956 57.340 56.400 -0.026 0.000 0.806 542 E CB -0.023 29.657 29.700 -0.033 0.000 0.750 542 E HN 0.381 nan 8.360 nan 0.000 0.458 543 M N 0.312 119.796 119.600 -0.192 0.000 2.175 543 M HA -0.091 4.348 4.480 -0.068 0.000 0.264 543 M C 2.389 178.725 176.300 0.060 0.000 1.063 543 M CA 0.941 56.042 55.300 -0.332 0.000 1.119 543 M CB -0.747 31.140 32.600 -1.187 0.000 1.377 543 M HN 0.160 nan 8.290 nan 0.000 0.415 544 L N 0.851 122.126 121.223 0.086 0.000 2.072 544 L HA -0.091 4.208 4.340 -0.068 0.000 0.205 544 L C 1.614 178.631 176.870 0.245 0.000 1.079 544 L CA 1.905 56.924 54.840 0.297 0.000 0.752 544 L CB -0.776 41.441 42.059 0.263 0.000 0.906 544 L HN 0.133 nan 8.230 nan 0.000 0.436 545 D N -0.023 120.477 120.400 0.166 0.000 2.310 545 D HA -0.065 4.535 4.640 -0.068 0.000 0.212 545 D C 2.159 178.528 176.300 0.115 0.000 0.965 545 D CA 1.107 55.184 54.000 0.127 0.000 0.879 545 D CB 0.030 40.892 40.800 0.102 0.000 0.921 545 D HN 0.504 nan 8.370 nan 0.000 0.510 546 A N -0.096 122.820 122.820 0.159 0.000 2.067 546 A HA -0.176 4.104 4.320 -0.068 0.000 0.219 546 A C 1.441 179.048 177.584 0.038 0.000 1.158 546 A CA 1.214 53.319 52.037 0.114 0.000 0.661 546 A CB -0.568 18.515 19.000 0.139 0.000 0.801 546 A HN 0.251 nan 8.150 nan 0.000 0.452 547 H N -2.013 117.098 119.070 0.069 0.000 2.539 547 H HA 0.421 4.988 4.556 0.020 0.000 0.269 547 H C 0.773 176.074 175.328 -0.046 0.000 0.980 547 H CA 0.888 56.948 56.048 0.021 0.000 1.152 547 H CB 0.203 29.985 29.762 0.033 0.000 1.407 547 H HN 0.496 nan 8.280 nan 0.000 0.564 548 R N 0.000 120.511 120.500 0.018 0.000 2.786 548 R HA 0.000 4.299 4.340 -0.068 0.000 0.208 548 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 548 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535