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 3jza_1_B DATA FIRST_RESID 340 DATA SEQUENCE VTRIENLENA KKLWDNANSM LEKGNISGYL KAANELHKFM KEKNLKEDDL DATA SEQUENCE RPELSDKTIS PKGYAILQSL WGAASDYSRA AATLTESTVE PGLVSAVNKM DATA SEQUENCE SAFFMDCKLS PNERATPDPD FKVGKSKILV GIMQFIKDVA DPTSKIWMHN DATA SEQUENCE TKALMNHKIA AIQKLERSNN VNDETLESVL SSKGENLSEY LSY 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 340 V HA 0.000 nan 4.120 nan 0.000 0.244 340 V C 0.000 176.114 176.094 0.032 0.000 1.182 340 V CA 0.000 62.324 62.300 0.039 0.000 1.235 340 V CB 0.000 31.861 31.823 0.064 0.000 1.184 341 T N -1.017 113.559 114.554 0.037 0.000 2.927 341 T HA 0.555 4.912 4.350 0.013 0.000 0.281 341 T C 0.894 175.617 174.700 0.038 0.000 0.998 341 T CA 0.201 62.319 62.100 0.029 0.000 1.019 341 T CB 1.826 70.710 68.868 0.025 0.000 1.061 341 T HN 1.143 nan 8.240 nan 0.000 0.518 342 R N 0.191 120.707 120.500 0.027 0.000 2.096 342 R HA -0.024 4.323 4.340 0.013 0.000 0.235 342 R C 2.121 178.447 176.300 0.043 0.000 1.127 342 R CA 1.439 57.557 56.100 0.030 0.000 0.968 342 R CB -0.571 29.738 30.300 0.016 0.000 0.861 342 R HN 0.830 nan 8.270 nan 0.000 0.440 343 I N 0.690 121.281 120.570 0.034 0.000 2.226 343 I HA -0.257 3.921 4.170 0.013 0.000 0.245 343 I C 2.029 178.175 176.117 0.048 0.000 1.100 343 I CA 1.573 62.892 61.300 0.033 0.000 1.374 343 I CB -0.282 37.731 38.000 0.021 0.000 1.057 343 I HN 0.298 nan 8.210 nan 0.000 0.413 344 E N 0.731 120.965 120.200 0.056 0.000 2.072 344 E HA -0.185 4.173 4.350 0.013 0.000 0.191 344 E C 1.955 178.624 176.600 0.115 0.000 0.985 344 E CA 1.057 57.499 56.400 0.069 0.000 0.801 344 E CB -0.085 29.655 29.700 0.067 0.000 0.750 344 E HN 0.430 nan 8.360 nan 0.000 0.452 345 N N 0.813 119.608 118.700 0.158 0.000 2.120 345 N HA -0.133 4.614 4.740 0.013 0.000 0.188 345 N C 1.943 177.629 175.510 0.293 0.000 1.024 345 N CA 0.835 54.066 53.050 0.301 0.000 0.852 345 N CB -0.260 38.347 38.487 0.201 0.000 1.003 345 N HN 0.136 nan 8.380 nan 0.000 0.424 346 L N 1.309 122.630 121.223 0.163 0.000 2.042 346 L HA -0.158 4.190 4.340 0.013 0.000 0.210 346 L C 2.287 179.211 176.870 0.089 0.000 1.076 346 L CA 1.155 56.068 54.840 0.121 0.000 0.749 346 L CB -0.261 41.835 42.059 0.061 0.000 0.893 346 L HN 0.119 nan 8.230 nan 0.000 0.432 347 E N -0.201 120.038 120.200 0.064 0.000 2.110 347 E HA -0.223 4.135 4.350 0.013 0.000 0.193 347 E C 1.854 178.459 176.600 0.009 0.000 0.988 347 E CA 1.166 57.585 56.400 0.032 0.000 0.804 347 E CB -0.284 29.429 29.700 0.023 0.000 0.745 347 E HN 0.432 nan 8.360 nan 0.000 0.458 348 N N 0.731 119.424 118.700 -0.011 0.000 2.188 348 N HA -0.103 4.644 4.740 0.013 0.000 0.184 348 N C 1.628 177.002 175.510 -0.227 0.000 1.018 348 N CA 1.454 54.398 53.050 -0.177 0.000 0.858 348 N CB -0.094 38.165 38.487 -0.379 0.000 0.989 348 N HN 0.096 nan 8.380 nan 0.000 0.426 349 A N 0.662 123.465 122.820 -0.028 0.000 1.933 349 A HA -0.166 4.161 4.320 0.013 0.000 0.218 349 A C 2.123 179.796 177.584 0.148 0.000 1.175 349 A CA 1.601 53.713 52.037 0.125 0.000 0.628 349 A CB -0.666 18.525 19.000 0.318 0.000 0.814 349 A HN 0.434 nan 8.150 nan 0.000 0.444 350 K N 0.068 120.529 120.400 0.102 0.000 2.026 350 K HA -0.186 4.142 4.320 0.013 0.000 0.208 350 K C 1.979 178.679 176.600 0.166 0.000 1.048 350 K CA 1.768 58.124 56.287 0.114 0.000 0.929 350 K CB -0.199 32.327 32.500 0.042 0.000 0.713 350 K HN 0.441 nan 8.250 nan 0.000 0.439 351 K N 0.531 120.980 120.400 0.082 0.000 2.063 351 K HA -0.136 4.191 4.320 0.013 0.000 0.208 351 K C 2.196 178.847 176.600 0.084 0.000 1.048 351 K CA 1.551 57.876 56.287 0.064 0.000 0.928 351 K CB -0.192 32.304 32.500 -0.007 0.000 0.713 351 K HN 0.187 nan 8.250 nan 0.000 0.442 352 L N -0.791 120.470 121.223 0.064 0.000 2.046 352 L HA -0.178 4.169 4.340 0.013 0.000 0.208 352 L C 2.413 179.396 176.870 0.189 0.000 1.077 352 L CA 1.196 56.084 54.840 0.080 0.000 0.747 352 L CB -0.497 41.586 42.059 0.039 0.000 0.896 352 L HN 0.334 nan 8.230 nan 0.000 0.432 353 W N 1.587 122.966 121.300 0.132 0.000 2.338 353 W HA -0.228 4.441 4.660 0.015 0.000 0.304 353 W C 2.217 178.886 176.519 0.250 0.000 1.212 353 W CA 1.740 59.227 57.345 0.237 0.000 1.264 353 W CB -0.044 29.491 29.460 0.125 0.000 1.142 353 W HN 0.143 nan 8.180 nan 0.000 0.512 354 D N -0.389 120.262 120.400 0.419 0.000 2.144 354 D HA -0.230 4.417 4.640 0.013 0.000 0.199 354 D C 1.734 178.061 176.300 0.046 0.000 0.984 354 D CA 1.649 55.797 54.000 0.246 0.000 0.834 354 D CB -0.807 40.131 40.800 0.229 0.000 0.955 354 D HN 0.246 nan 8.370 nan 0.000 0.465 355 N N 0.713 119.432 118.700 0.032 0.000 2.244 355 N HA -0.112 4.635 4.740 0.013 0.000 0.183 355 N C 1.523 176.986 175.510 -0.079 0.000 1.016 355 N CA 1.564 54.601 53.050 -0.020 0.000 0.866 355 N CB -0.089 38.388 38.487 -0.016 0.000 0.980 355 N HN 0.058 nan 8.380 nan 0.000 0.430 356 A N 0.315 123.058 122.820 -0.127 0.000 1.873 356 A HA -0.100 4.228 4.320 0.013 0.000 0.215 356 A C 2.196 179.609 177.584 -0.285 0.000 1.186 356 A CA 1.552 53.446 52.037 -0.238 0.000 0.616 356 A CB -1.035 17.731 19.000 -0.390 0.000 0.823 356 A HN 0.460 nan 8.150 nan 0.000 0.442 357 N N 0.330 118.820 118.700 -0.350 0.000 2.149 357 N HA -0.117 4.631 4.740 0.013 0.000 0.188 357 N C 1.772 177.168 175.510 -0.189 0.000 1.019 357 N CA 1.877 54.737 53.050 -0.317 0.000 0.857 357 N CB -0.216 37.998 38.487 -0.454 0.000 0.997 357 N HN 0.376 nan 8.380 nan 0.000 0.426 358 S N -0.287 115.339 115.700 -0.123 0.000 2.406 358 S HA -0.009 4.468 4.470 0.013 0.000 0.228 358 S C 1.848 176.392 174.600 -0.094 0.000 1.020 358 S CA 0.664 58.814 58.200 -0.085 0.000 0.965 358 S CB -0.092 63.081 63.200 -0.045 0.000 0.798 358 S HN 0.336 nan 8.310 nan 0.000 0.488 359 M N 0.689 120.233 119.600 -0.094 0.000 2.132 359 M HA 0.015 4.503 4.480 0.013 0.000 0.263 359 M C 2.077 178.311 176.300 -0.110 0.000 1.065 359 M CA 1.005 56.262 55.300 -0.073 0.000 1.122 359 M CB -1.273 31.305 32.600 -0.037 0.000 1.365 359 M HN 0.276 nan 8.290 nan 0.000 0.411 360 L N 0.804 121.911 121.223 -0.193 0.000 1.989 360 L HA -0.188 4.160 4.340 0.013 0.000 0.211 360 L C 2.311 179.036 176.870 -0.242 0.000 1.071 360 L CA 1.964 56.611 54.840 -0.322 0.000 0.749 360 L CB -0.962 40.805 42.059 -0.486 0.000 0.890 360 L HN 0.230 nan 8.230 nan 0.000 0.431 361 E N -0.518 119.560 120.200 -0.203 0.000 2.333 361 E HA -0.199 4.159 4.350 0.013 0.000 0.198 361 E C 1.875 178.384 176.600 -0.151 0.000 1.007 361 E CA 1.144 57.433 56.400 -0.186 0.000 0.845 361 E CB -0.018 29.595 29.700 -0.144 0.000 0.766 361 E HN 0.377 nan 8.360 nan 0.000 0.507 362 K N -1.624 118.708 120.400 -0.113 0.000 2.374 362 K HA 0.175 4.502 4.320 0.013 0.000 0.196 362 K C 0.757 177.324 176.600 -0.055 0.000 1.023 362 K CA 0.451 56.696 56.287 -0.070 0.000 1.103 362 K CB 0.571 33.041 32.500 -0.050 0.000 0.848 362 K HN 0.191 nan 8.250 nan 0.000 0.528 363 G N 2.669 111.420 108.800 -0.080 0.000 2.283 363 G HA2 -0.285 3.683 3.960 0.013 0.000 0.280 363 G HA3 -0.285 3.683 3.960 0.013 0.000 0.280 363 G C -0.330 174.551 174.900 -0.031 0.000 1.029 363 G CA 0.330 45.398 45.100 -0.054 0.000 0.840 363 G HN 0.340 nan 8.290 nan 0.000 0.505 364 N N 0.498 119.176 118.700 -0.035 0.000 2.482 364 N HA 0.303 5.051 4.740 0.013 0.000 0.242 364 N C 1.592 177.106 175.510 0.006 0.000 1.100 364 N CA -0.857 52.186 53.050 -0.011 0.000 0.946 364 N CB 0.153 38.633 38.487 -0.012 0.000 1.227 364 N HN 0.034 nan 8.380 nan 0.000 0.508 365 I N 1.758 122.337 120.570 0.014 0.000 2.202 365 I HA -0.232 3.946 4.170 0.013 0.000 0.242 365 I C 2.327 178.462 176.117 0.031 0.000 1.091 365 I CA 1.101 62.421 61.300 0.033 0.000 1.368 365 I CB -1.573 36.447 38.000 0.032 0.000 1.058 365 I HN 0.628 nan 8.210 nan 0.000 0.410 366 S N 0.929 116.647 115.700 0.030 0.000 2.370 366 S HA -0.128 4.350 4.470 0.013 0.000 0.226 366 S C 2.200 176.804 174.600 0.006 0.000 1.033 366 S CA 1.335 59.558 58.200 0.039 0.000 1.011 366 S CB -1.380 61.854 63.200 0.057 0.000 0.852 366 S HN 0.432 nan 8.310 nan 0.000 0.457 367 G N -0.065 108.736 108.800 0.001 0.000 2.421 367 G HA2 -0.113 3.855 3.960 0.013 0.000 0.217 367 G HA3 -0.113 3.855 3.960 0.013 0.000 0.217 367 G C 1.276 176.135 174.900 -0.067 0.000 1.143 367 G CA 0.690 45.778 45.100 -0.021 0.000 0.784 367 G HN 0.592 nan 8.290 nan 0.000 0.541 368 Y N 1.207 121.403 120.300 -0.173 0.000 2.165 368 Y HA -0.037 4.520 4.550 0.013 0.000 0.286 368 Y C 2.379 178.095 175.900 -0.305 0.000 1.155 368 Y CA 1.304 59.239 58.100 -0.274 0.000 1.164 368 Y CB -0.274 37.999 38.460 -0.311 0.000 0.978 368 Y HN 0.114 nan 8.280 nan 0.000 0.513 369 L N -0.099 120.808 121.223 -0.527 0.000 2.109 369 L HA -0.174 4.174 4.340 0.013 0.000 0.207 369 L C 2.443 178.917 176.870 -0.661 0.000 1.086 369 L CA 1.464 55.795 54.840 -0.849 0.000 0.760 369 L CB -0.447 41.051 42.059 -0.936 0.000 0.910 369 L HN 0.127 nan 8.230 nan 0.000 0.437 370 K N 0.092 120.338 120.400 -0.255 0.000 2.057 370 K HA -0.129 4.199 4.320 0.013 0.000 0.207 370 K C 2.209 178.756 176.600 -0.088 0.000 1.049 370 K CA 1.388 57.675 56.287 0.000 0.000 0.931 370 K CB -0.231 32.305 32.500 0.060 0.000 0.714 370 K HN 0.262 nan 8.250 nan 0.000 0.440 371 A N 1.446 124.153 122.820 -0.188 0.000 1.930 371 A HA -0.042 4.285 4.320 0.013 0.000 0.217 371 A C 2.363 179.830 177.584 -0.195 0.000 1.175 371 A CA 1.588 53.527 52.037 -0.164 0.000 0.627 371 A CB -0.604 18.298 19.000 -0.165 0.000 0.815 371 A HN 0.312 nan 8.150 nan 0.000 0.443 372 A N 0.340 122.893 122.820 -0.444 0.000 1.933 372 A HA -0.229 4.099 4.320 0.013 0.000 0.218 372 A C 1.999 179.527 177.584 -0.094 0.000 1.175 372 A CA 2.125 53.955 52.037 -0.344 0.000 0.628 372 A CB -0.663 17.888 19.000 -0.748 0.000 0.814 372 A HN 0.567 nan 8.150 nan 0.000 0.444 373 N N -0.210 118.425 118.700 -0.109 0.000 2.142 373 N HA -0.128 4.620 4.740 0.013 0.000 0.186 373 N C 1.624 177.193 175.510 0.098 0.000 1.023 373 N CA 1.516 54.597 53.050 0.051 0.000 0.852 373 N CB -0.233 38.365 38.487 0.186 0.000 0.998 373 N HN 0.392 nan 8.380 nan 0.000 0.424 374 E N 0.425 120.666 120.200 0.069 0.000 2.077 374 E HA -0.161 4.196 4.350 0.013 0.000 0.193 374 E C 1.956 178.645 176.600 0.149 0.000 0.989 374 E CA 0.479 56.934 56.400 0.092 0.000 0.800 374 E CB -0.608 29.124 29.700 0.053 0.000 0.746 374 E HN 0.344 nan 8.360 nan 0.000 0.452 375 L N 1.206 122.524 121.223 0.159 0.000 2.012 375 L HA -0.202 4.146 4.340 0.013 0.000 0.210 375 L C 2.449 179.486 176.870 0.277 0.000 1.073 375 L CA 2.004 57.007 54.840 0.271 0.000 0.748 375 L CB -0.814 41.456 42.059 0.351 0.000 0.891 375 L HN 0.239 nan 8.230 nan 0.000 0.431 376 H N 0.029 119.140 119.070 0.069 0.000 2.321 376 H HA -0.169 4.395 4.556 0.013 0.000 0.300 376 H C 2.143 177.419 175.328 -0.087 0.000 1.087 376 H CA 2.131 58.063 56.048 -0.193 0.000 1.319 376 H CB 0.249 29.802 29.762 -0.350 0.000 1.379 376 H HN 0.397 nan 8.280 nan 0.000 0.501 377 K N -0.293 120.120 120.400 0.021 0.000 2.044 377 K HA -0.195 4.132 4.320 0.013 0.000 0.210 377 K C 2.213 178.812 176.600 -0.003 0.000 1.049 377 K CA 1.795 58.084 56.287 0.004 0.000 0.927 377 K CB -0.390 32.156 32.500 0.077 0.000 0.713 377 K HN 0.165 nan 8.250 nan 0.000 0.443 378 F N 1.459 121.397 119.950 -0.021 0.000 2.113 378 F HA -0.135 4.400 4.527 0.014 0.000 0.297 378 F C 2.153 177.947 175.800 -0.010 0.000 1.103 378 F CA 1.466 59.468 58.000 0.003 0.000 1.248 378 F CB -0.128 38.896 39.000 0.040 0.000 0.999 378 F HN -0.086 nan 8.300 nan 0.000 0.475 379 M N -0.013 119.609 119.600 0.036 0.000 2.229 379 M HA -0.183 4.304 4.480 0.013 0.000 0.264 379 M C 2.038 178.237 176.300 -0.169 0.000 1.063 379 M CA 1.261 56.543 55.300 -0.029 0.000 1.114 379 M CB -0.306 32.423 32.600 0.215 0.000 1.387 379 M HN -0.066 nan 8.290 nan 0.000 0.420 380 K N 0.399 120.638 120.400 -0.268 0.000 2.026 380 K HA -0.179 4.148 4.320 0.013 0.000 0.208 380 K C 1.764 178.251 176.600 -0.189 0.000 1.048 380 K CA 1.477 57.617 56.287 -0.246 0.000 0.929 380 K CB -0.619 31.705 32.500 -0.293 0.000 0.713 380 K HN 0.488 nan 8.250 nan 0.000 0.439 381 E N 1.139 121.211 120.200 -0.213 0.000 2.097 381 E HA -0.188 4.169 4.350 0.013 0.000 0.196 381 E C 0.877 177.324 176.600 -0.256 0.000 1.000 381 E CA 1.326 57.598 56.400 -0.213 0.000 0.804 381 E CB 0.233 29.797 29.700 -0.226 0.000 0.740 381 E HN -0.002 nan 8.360 nan 0.000 0.454 382 K N 0.754 120.928 120.400 -0.377 0.000 2.437 382 K HA 0.013 4.340 4.320 0.013 0.000 0.198 382 K C 0.344 176.841 176.600 -0.172 0.000 1.024 382 K CA 0.026 56.117 56.287 -0.325 0.000 1.148 382 K CB -0.089 32.095 32.500 -0.527 0.000 0.860 382 K HN 0.134 nan 8.250 nan 0.000 0.515 383 N N 1.268 119.888 118.700 -0.133 0.000 2.716 383 N HA -0.199 4.548 4.740 0.013 0.000 0.250 383 N C -1.163 174.324 175.510 -0.039 0.000 1.033 383 N CA 0.480 53.488 53.050 -0.071 0.000 0.727 383 N CB -1.396 37.059 38.487 -0.052 0.000 0.950 383 N HN 0.265 nan 8.380 nan 0.000 0.541 384 L N 0.162 121.367 121.223 -0.031 0.000 2.309 384 L HA 0.413 4.761 4.340 0.013 0.000 0.282 384 L C 0.903 177.829 176.870 0.093 0.000 1.036 384 L CA -0.774 54.083 54.840 0.028 0.000 0.806 384 L CB 1.438 43.529 42.059 0.055 0.000 1.220 384 L HN 0.158 nan 8.230 nan 0.000 0.429 385 K N 0.963 121.413 120.400 0.083 0.000 2.258 385 K HA 0.474 4.802 4.320 0.013 0.000 0.236 385 K C 0.032 176.644 176.600 0.019 0.000 1.008 385 K CA -0.823 55.530 56.287 0.110 0.000 0.869 385 K CB 1.631 34.178 32.500 0.078 0.000 1.171 385 K HN 0.347 nan 8.250 nan 0.000 0.447 386 E N 0.812 120.956 120.200 -0.094 0.000 2.085 386 E HA -0.210 4.148 4.350 0.013 0.000 0.194 386 E C 0.967 177.477 176.600 -0.151 0.000 0.994 386 E CA 1.835 58.082 56.400 -0.256 0.000 0.801 386 E CB -0.157 29.307 29.700 -0.392 0.000 0.743 386 E HN 0.547 nan 8.360 nan 0.000 0.453 387 D N 0.577 120.922 120.400 -0.092 0.000 2.264 387 D HA -0.114 4.533 4.640 0.013 0.000 0.208 387 D C 1.082 177.344 176.300 -0.062 0.000 0.966 387 D CA 0.760 54.716 54.000 -0.074 0.000 0.864 387 D CB -0.164 40.609 40.800 -0.045 0.000 0.933 387 D HN 0.201 nan 8.370 nan 0.000 0.499 388 D N -0.023 120.351 120.400 -0.043 0.000 2.162 388 D HA -0.082 4.565 4.640 0.013 0.000 0.203 388 D C 2.085 178.360 176.300 -0.042 0.000 0.967 388 D CA 0.257 54.241 54.000 -0.027 0.000 0.840 388 D CB 0.053 40.853 40.800 0.001 0.000 0.972 388 D HN 0.167 nan 8.370 nan 0.000 0.482 389 L N 1.116 122.302 121.223 -0.062 0.000 2.179 389 L HA 0.030 4.378 4.340 0.013 0.000 0.208 389 L C 2.270 179.038 176.870 -0.170 0.000 1.096 389 L CA 1.121 55.906 54.840 -0.093 0.000 0.779 389 L CB -0.351 41.660 42.059 -0.081 0.000 0.922 389 L HN -0.189 nan 8.230 nan 0.000 0.443 390 R N -0.063 120.328 120.500 -0.182 0.000 2.083 390 R HA -0.137 4.210 4.340 0.013 0.000 0.237 390 R C -0.601 175.586 176.300 -0.189 0.000 1.137 390 R CA 1.971 57.938 56.100 -0.223 0.000 0.951 390 R CB -1.255 28.935 30.300 -0.183 0.000 0.851 390 R HN 0.310 nan 8.270 nan 0.000 0.434 391 P HA -0.096 nan 4.420 nan 0.000 0.222 391 P C 0.255 177.486 177.300 -0.115 0.000 1.147 391 P CA 1.021 64.055 63.100 -0.109 0.000 0.790 391 P CB 0.036 31.691 31.700 -0.075 0.000 0.780 392 E N -0.520 119.604 120.200 -0.127 0.000 2.358 392 E HA 0.024 4.382 4.350 0.013 0.000 0.195 392 E C 1.477 177.976 176.600 -0.169 0.000 1.010 392 E CA 0.662 56.992 56.400 -0.118 0.000 0.856 392 E CB -0.340 29.307 29.700 -0.088 0.000 0.795 392 E HN 0.393 nan 8.360 nan 0.000 0.504 393 L N 1.510 122.575 121.223 -0.263 0.000 2.685 393 L HA 0.101 4.448 4.340 0.013 0.000 0.233 393 L C 2.051 178.750 176.870 -0.285 0.000 1.173 393 L CA 0.087 54.699 54.840 -0.380 0.000 0.961 393 L CB -0.259 41.375 42.059 -0.708 0.000 1.217 393 L HN 0.013 nan 8.230 nan 0.000 0.478 394 S N -0.817 114.771 115.700 -0.187 0.000 2.400 394 S HA -0.183 4.294 4.470 0.013 0.000 0.232 394 S C 1.071 175.608 174.600 -0.104 0.000 1.025 394 S CA 1.331 59.450 58.200 -0.135 0.000 0.993 394 S CB -0.151 62.990 63.200 -0.097 0.000 0.808 394 S HN 0.405 nan 8.310 nan 0.000 0.478 395 D N 1.080 121.425 120.400 -0.092 0.000 2.388 395 D HA 0.292 4.940 4.640 0.013 0.000 0.221 395 D C 0.026 176.301 176.300 -0.042 0.000 1.133 395 D CA 0.055 54.023 54.000 -0.054 0.000 0.831 395 D CB 0.262 41.040 40.800 -0.036 0.000 0.962 395 D HN 0.334 nan 8.370 nan 0.000 0.502 396 K N 0.538 120.890 120.400 -0.081 0.000 2.106 396 K HA 0.571 4.899 4.320 0.013 0.000 0.246 396 K C 0.556 177.169 176.600 0.021 0.000 0.987 396 K CA -0.369 55.906 56.287 -0.020 0.000 0.904 396 K CB 1.556 33.984 32.500 -0.121 0.000 1.071 396 K HN 0.049 nan 8.250 nan 0.000 0.453 397 T N -2.240 112.387 114.554 0.122 0.000 2.933 397 T HA 0.591 4.949 4.350 0.013 0.000 0.305 397 T C -0.129 174.654 174.700 0.137 0.000 1.092 397 T CA -0.820 61.344 62.100 0.108 0.000 1.008 397 T CB 0.695 69.602 68.868 0.065 0.000 1.102 397 T HN 0.349 nan 8.240 nan 0.000 0.469 398 I N 3.354 123.957 120.570 0.056 0.000 2.331 398 I HA 0.395 4.573 4.170 0.013 0.000 0.292 398 I C 1.109 177.067 176.117 -0.265 0.000 0.998 398 I CA -0.622 60.558 61.300 -0.200 0.000 1.267 398 I CB 1.648 39.311 38.000 -0.562 0.000 1.386 398 I HN 0.929 nan 8.210 nan 0.000 0.476 399 S N 5.921 121.487 115.700 -0.222 0.000 2.632 399 S HA 0.369 4.847 4.470 0.013 0.000 0.267 399 S C -1.966 172.615 174.600 -0.031 0.000 1.276 399 S CA -1.122 57.019 58.200 -0.098 0.000 0.998 399 S CB 1.196 64.322 63.200 -0.124 0.000 0.953 399 S HN 0.347 nan 8.310 nan 0.000 0.547 400 P HA -0.109 nan 4.420 nan 0.000 0.216 400 P C 1.448 178.795 177.300 0.078 0.000 1.150 400 P CA 1.276 64.482 63.100 0.177 0.000 0.837 400 P CB 0.046 31.827 31.700 0.136 0.000 0.786 401 K N -0.309 120.008 120.400 -0.137 0.000 2.026 401 K HA -0.112 4.215 4.320 0.013 0.000 0.208 401 K C 2.204 178.680 176.600 -0.208 0.000 1.048 401 K CA 1.875 57.948 56.287 -0.357 0.000 0.929 401 K CB -1.094 30.843 32.500 -0.939 0.000 0.713 401 K HN 0.050 nan 8.250 nan 0.000 0.439 402 G N 0.135 108.789 108.800 -0.243 0.000 2.446 402 G HA2 -0.269 3.699 3.960 0.013 0.000 0.217 402 G HA3 -0.269 3.699 3.960 0.013 0.000 0.217 402 G C 1.170 175.940 174.900 -0.217 0.000 1.168 402 G CA 0.999 45.927 45.100 -0.287 0.000 0.771 402 G HN 0.310 nan 8.290 nan 0.000 0.551 403 Y N 1.337 121.609 120.300 -0.048 0.000 2.224 403 Y HA 0.036 4.593 4.550 0.013 0.000 0.289 403 Y C 3.108 179.002 175.900 -0.011 0.000 1.146 403 Y CA 0.433 58.521 58.100 -0.020 0.000 1.182 403 Y CB -0.634 37.823 38.460 -0.006 0.000 0.983 403 Y HN 0.276 nan 8.280 nan 0.000 0.524 404 A N 0.046 122.965 122.820 0.164 0.000 1.902 404 A HA -0.156 4.172 4.320 0.013 0.000 0.217 404 A C 2.278 179.916 177.584 0.089 0.000 1.181 404 A CA 1.728 53.848 52.037 0.138 0.000 0.623 404 A CB -1.035 18.080 19.000 0.191 0.000 0.818 404 A HN 0.449 nan 8.150 nan 0.000 0.443 405 I N -0.364 120.217 120.570 0.019 0.000 2.179 405 I HA -0.267 3.911 4.170 0.013 0.000 0.242 405 I C 2.352 178.441 176.117 -0.047 0.000 1.088 405 I CA 1.143 62.419 61.300 -0.041 0.000 1.357 405 I CB -0.399 37.513 38.000 -0.148 0.000 1.051 405 I HN 0.276 nan 8.210 nan 0.000 0.409 406 L N 0.165 121.348 121.223 -0.066 0.000 2.079 406 L HA -0.265 4.083 4.340 0.013 0.000 0.210 406 L C 2.719 179.676 176.870 0.145 0.000 1.081 406 L CA 1.467 56.311 54.840 0.006 0.000 0.752 406 L CB -0.583 41.507 42.059 0.052 0.000 0.896 406 L HN 0.386 nan 8.230 nan 0.000 0.433 407 Q N -0.649 119.238 119.800 0.145 0.000 2.079 407 Q HA -0.224 4.124 4.340 0.013 0.000 0.200 407 Q C 2.404 178.548 176.000 0.241 0.000 0.974 407 Q CA 1.899 57.813 55.803 0.186 0.000 0.840 407 Q CB -0.013 28.801 28.738 0.126 0.000 0.898 407 Q HN 0.370 nan 8.270 nan 0.000 0.430 408 S N -0.127 115.668 115.700 0.159 0.000 2.383 408 S HA -0.078 4.400 4.470 0.013 0.000 0.227 408 S C 1.941 176.625 174.600 0.142 0.000 1.026 408 S CA 0.714 58.997 58.200 0.139 0.000 0.981 408 S CB -0.204 63.051 63.200 0.092 0.000 0.818 408 S HN 0.450 nan 8.310 nan 0.000 0.472 409 L N -0.481 120.827 121.223 0.141 0.000 2.046 409 L HA -0.089 4.259 4.340 0.013 0.000 0.208 409 L C 2.304 179.289 176.870 0.190 0.000 1.077 409 L CA 1.756 56.681 54.840 0.143 0.000 0.747 409 L CB -0.515 41.621 42.059 0.127 0.000 0.896 409 L HN 0.537 nan 8.230 nan 0.000 0.432 410 W N 0.759 122.095 121.300 0.060 0.000 2.355 410 W HA -0.115 4.552 4.660 0.011 0.000 0.309 410 W C 2.327 178.884 176.519 0.062 0.000 1.206 410 W CA 1.744 59.129 57.345 0.066 0.000 1.284 410 W CB -0.619 28.882 29.460 0.069 0.000 1.145 410 W HN 0.059 nan 8.180 nan 0.000 0.502 411 G N 0.325 109.232 108.800 0.179 0.000 2.459 411 G HA2 -0.277 3.690 3.960 0.013 0.000 0.217 411 G HA3 -0.277 3.690 3.960 0.013 0.000 0.217 411 G C 1.620 176.438 174.900 -0.136 0.000 1.183 411 G CA 1.854 46.916 45.100 -0.064 0.000 0.776 411 G HN 0.501 nan 8.290 nan 0.000 0.552 412 A N 1.101 123.911 122.820 -0.017 0.000 1.902 412 A HA 0.233 4.560 4.320 0.013 0.000 0.217 412 A C 2.819 180.413 177.584 0.016 0.000 1.181 412 A CA 2.442 54.482 52.037 0.006 0.000 0.623 412 A CB -0.809 18.220 19.000 0.048 0.000 0.818 412 A HN 0.833 nan 8.150 nan 0.000 0.443 413 A N -0.953 121.851 122.820 -0.027 0.000 1.898 413 A HA -0.067 4.261 4.320 0.013 0.000 0.216 413 A C 2.473 179.970 177.584 -0.146 0.000 1.181 413 A CA 2.077 54.090 52.037 -0.040 0.000 0.620 413 A CB -1.005 17.971 19.000 -0.039 0.000 0.819 413 A HN 0.579 nan 8.150 nan 0.000 0.442 414 S N -0.043 115.442 115.700 -0.358 0.000 2.359 414 S HA -0.225 4.253 4.470 0.013 0.000 0.224 414 S C 1.672 176.144 174.600 -0.213 0.000 1.035 414 S CA 2.004 59.947 58.200 -0.429 0.000 1.018 414 S CB -0.532 62.151 63.200 -0.862 0.000 0.876 414 S HN 0.572 nan 8.310 nan 0.000 0.448 415 D N -0.410 119.895 120.400 -0.157 0.000 2.117 415 D HA -0.052 4.596 4.640 0.013 0.000 0.198 415 D C 1.645 177.975 176.300 0.050 0.000 0.982 415 D CA 0.976 54.941 54.000 -0.058 0.000 0.828 415 D CB -0.533 40.239 40.800 -0.047 0.000 0.967 415 D HN 0.496 nan 8.370 nan 0.000 0.464 416 Y N 1.446 121.694 120.300 -0.086 0.000 2.200 416 Y HA -0.099 4.458 4.550 0.012 0.000 0.290 416 Y C 2.426 178.298 175.900 -0.046 0.000 1.137 416 Y CA 0.957 59.026 58.100 -0.052 0.000 1.163 416 Y CB -0.725 37.714 38.460 -0.036 0.000 0.988 416 Y HN -0.104 nan 8.280 nan 0.000 0.518 417 S N 0.116 115.793 115.700 -0.038 0.000 2.359 417 S HA -0.207 4.270 4.470 0.013 0.000 0.224 417 S C 2.238 176.816 174.600 -0.036 0.000 1.035 417 S CA 1.583 59.715 58.200 -0.113 0.000 1.018 417 S CB -0.210 62.919 63.200 -0.118 0.000 0.876 417 S HN 0.555 nan 8.310 nan 0.000 0.448 418 R N 0.467 120.956 120.500 -0.018 0.000 2.081 418 R HA 0.012 4.360 4.340 0.013 0.000 0.235 418 R C 2.644 178.958 176.300 0.022 0.000 1.131 418 R CA 1.319 57.415 56.100 -0.006 0.000 0.960 418 R CB -0.574 29.713 30.300 -0.020 0.000 0.856 418 R HN 0.496 nan 8.270 nan 0.000 0.436 419 A N 1.022 123.877 122.820 0.059 0.000 1.969 419 A HA -0.053 4.275 4.320 0.013 0.000 0.218 419 A C 2.223 179.854 177.584 0.078 0.000 1.169 419 A CA 1.527 53.601 52.037 0.062 0.000 0.635 419 A CB -0.442 18.601 19.000 0.072 0.000 0.810 419 A HN 0.392 nan 8.150 nan 0.000 0.445 420 A N -0.631 122.265 122.820 0.125 0.000 2.209 420 A HA 0.471 4.798 4.320 0.013 0.000 0.212 420 A C 1.327 178.930 177.584 0.033 0.000 1.158 420 A CA 0.825 52.926 52.037 0.107 0.000 0.742 420 A CB -0.676 18.389 19.000 0.108 0.000 0.790 420 A HN 0.984 nan 8.150 nan 0.000 0.472 421 A N 1.040 123.868 122.820 0.013 0.000 2.415 421 A HA 0.542 4.870 4.320 0.013 0.000 0.309 421 A C 0.570 178.147 177.584 -0.012 0.000 1.356 421 A CA 0.373 52.407 52.037 -0.004 0.000 0.998 421 A CB -0.561 18.434 19.000 -0.008 0.000 1.145 421 A HN 0.634 nan 8.150 nan 0.000 0.545 422 T N -0.652 113.887 114.554 -0.025 0.000 2.831 422 T HA 0.535 4.893 4.350 0.013 0.000 0.287 422 T C 0.846 175.512 174.700 -0.058 0.000 1.070 422 T CA -0.691 61.382 62.100 -0.044 0.000 1.010 422 T CB 0.536 69.365 68.868 -0.065 0.000 1.264 422 T HN 0.208 nan 8.240 nan 0.000 0.532 423 L N 0.293 121.475 121.223 -0.069 0.000 2.275 423 L HA 0.008 4.355 4.340 0.013 0.000 0.215 423 L C 2.766 179.571 176.870 -0.109 0.000 1.119 423 L CA 1.067 55.866 54.840 -0.068 0.000 0.790 423 L CB -0.791 41.233 42.059 -0.058 0.000 0.919 423 L HN 0.826 nan 8.230 nan 0.000 0.443 424 T N -0.553 113.886 114.554 -0.192 0.000 2.732 424 T HA -0.074 4.284 4.350 0.013 0.000 0.261 424 T C 0.486 175.046 174.700 -0.233 0.000 1.040 424 T CA 1.162 63.047 62.100 -0.357 0.000 1.145 424 T CB -0.028 68.462 68.868 -0.630 0.000 0.866 424 T HN 0.460 nan 8.240 nan 0.000 0.427 425 E N 0.017 120.137 120.200 -0.133 0.000 2.390 425 E HA 0.522 4.879 4.350 0.013 0.000 0.280 425 E C -0.705 175.888 176.600 -0.011 0.000 0.992 425 E CA -0.708 55.684 56.400 -0.015 0.000 0.790 425 E CB 1.164 30.907 29.700 0.071 0.000 1.248 425 E HN 0.017 nan 8.360 nan 0.000 0.447 426 S N 0.069 115.771 115.700 0.003 0.000 3.082 426 S HA 0.238 4.716 4.470 0.013 0.000 0.253 426 S C 0.195 174.794 174.600 -0.002 0.000 0.961 426 S CA 0.106 58.304 58.200 -0.003 0.000 1.129 426 S CB 0.180 63.375 63.200 -0.008 0.000 1.083 426 S HN 0.453 nan 8.310 nan 0.000 0.605 427 T N 1.195 115.752 114.554 0.006 0.000 3.151 427 T HA 0.215 4.573 4.350 0.013 0.000 0.239 427 T C 1.700 176.397 174.700 -0.006 0.000 0.979 427 T CA 0.752 62.852 62.100 0.001 0.000 1.194 427 T CB -0.149 68.724 68.868 0.008 0.000 0.982 427 T HN 0.166 nan 8.240 nan 0.000 0.428 428 V N 1.629 121.545 119.914 0.004 0.000 2.331 428 V HA 0.000 4.128 4.120 0.013 0.000 0.242 428 V C 2.483 178.566 176.094 -0.019 0.000 1.034 428 V CA 1.611 63.910 62.300 -0.003 0.000 1.027 428 V CB -0.408 31.422 31.823 0.013 0.000 0.667 428 V HN 0.459 nan 8.190 nan 0.000 0.457 429 E N 0.269 120.463 120.200 -0.009 0.000 2.072 429 E HA -0.171 4.187 4.350 0.013 0.000 0.191 429 E C -0.354 176.163 176.600 -0.137 0.000 0.985 429 E CA 1.371 57.742 56.400 -0.048 0.000 0.801 429 E CB -0.645 29.063 29.700 0.014 0.000 0.750 429 E HN 0.480 nan 8.360 nan 0.000 0.452 430 P HA -0.096 nan 4.420 nan 0.000 0.216 430 P C 1.272 178.510 177.300 -0.104 0.000 1.153 430 P CA 1.793 64.824 63.100 -0.114 0.000 0.848 430 P CB -0.283 31.382 31.700 -0.058 0.000 0.787 431 G N 0.039 108.798 108.800 -0.067 0.000 2.459 431 G HA2 -0.244 3.724 3.960 0.013 0.000 0.217 431 G HA3 -0.244 3.724 3.960 0.013 0.000 0.217 431 G C 1.536 176.400 174.900 -0.060 0.000 1.183 431 G CA 0.634 45.703 45.100 -0.051 0.000 0.776 431 G HN 0.212 nan 8.290 nan 0.000 0.552 432 L N 0.093 121.274 121.223 -0.071 0.000 2.042 432 L HA -0.111 4.237 4.340 0.013 0.000 0.210 432 L C 3.015 179.838 176.870 -0.079 0.000 1.076 432 L CA 0.638 55.441 54.840 -0.062 0.000 0.749 432 L CB -0.347 41.675 42.059 -0.061 0.000 0.893 432 L HN 0.123 nan 8.230 nan 0.000 0.432 433 V N -1.651 118.159 119.914 -0.174 0.000 2.453 433 V HA -0.207 3.920 4.120 0.013 0.000 0.247 433 V C 2.494 178.516 176.094 -0.120 0.000 1.048 433 V CA 1.740 63.907 62.300 -0.222 0.000 1.049 433 V CB -0.080 31.422 31.823 -0.535 0.000 0.672 433 V HN 0.339 nan 8.190 nan 0.000 0.457 434 S N 0.291 115.930 115.700 -0.102 0.000 2.382 434 S HA -0.138 4.340 4.470 0.013 0.000 0.228 434 S C 2.224 176.813 174.600 -0.019 0.000 1.027 434 S CA 1.381 59.550 58.200 -0.053 0.000 0.991 434 S CB -0.398 62.777 63.200 -0.041 0.000 0.823 434 S HN 0.640 nan 8.310 nan 0.000 0.469 435 A N 1.101 123.908 122.820 -0.022 0.000 1.902 435 A HA -0.041 4.287 4.320 0.013 0.000 0.217 435 A C 2.304 179.887 177.584 -0.002 0.000 1.181 435 A CA 1.414 53.441 52.037 -0.015 0.000 0.623 435 A CB -0.887 18.105 19.000 -0.014 0.000 0.818 435 A HN 0.340 nan 8.150 nan 0.000 0.443 436 V N 0.956 120.888 119.914 0.030 0.000 2.287 436 V HA -0.297 3.831 4.120 0.013 0.000 0.248 436 V C 2.467 178.569 176.094 0.013 0.000 1.053 436 V CA 2.425 64.740 62.300 0.026 0.000 1.027 436 V CB -1.110 30.745 31.823 0.055 0.000 0.646 436 V HN 0.750 nan 8.190 nan 0.000 0.447 437 N N 0.242 118.963 118.700 0.034 0.000 2.166 437 N HA -0.167 4.581 4.740 0.013 0.000 0.186 437 N C 1.781 177.370 175.510 0.131 0.000 1.019 437 N CA 1.486 54.589 53.050 0.088 0.000 0.856 437 N CB -0.203 38.314 38.487 0.051 0.000 0.993 437 N HN 0.434 nan 8.380 nan 0.000 0.426 438 K N -0.337 120.114 120.400 0.084 0.000 2.211 438 K HA -0.092 4.236 4.320 0.013 0.000 0.203 438 K C 1.975 178.643 176.600 0.113 0.000 1.050 438 K CA 0.929 57.278 56.287 0.104 0.000 0.945 438 K CB -0.121 32.409 32.500 0.050 0.000 0.732 438 K HN 0.343 nan 8.250 nan 0.000 0.451 439 M N 0.060 119.675 119.600 0.025 0.000 2.200 439 M HA -0.147 4.341 4.480 0.013 0.000 0.265 439 M C 2.236 178.628 176.300 0.154 0.000 1.066 439 M CA 1.396 56.684 55.300 -0.019 0.000 1.127 439 M CB 0.052 32.568 32.600 -0.140 0.000 1.379 439 M HN 0.011 nan 8.290 nan 0.000 0.420 440 S N 0.210 116.008 115.700 0.164 0.000 2.371 440 S HA -0.037 4.440 4.470 0.013 0.000 0.224 440 S C 1.956 176.792 174.600 0.393 0.000 1.029 440 S CA 1.213 59.595 58.200 0.304 0.000 0.978 440 S CB -0.280 63.100 63.200 0.300 0.000 0.833 440 S HN 0.633 nan 8.310 nan 0.000 0.466 441 A N 0.556 123.569 122.820 0.322 0.000 1.940 441 A HA -0.061 4.267 4.320 0.013 0.000 0.219 441 A C 1.937 179.707 177.584 0.310 0.000 1.176 441 A CA 1.662 53.873 52.037 0.291 0.000 0.631 441 A CB -1.059 18.089 19.000 0.245 0.000 0.814 441 A HN 0.665 nan 8.150 nan 0.000 0.446 442 F N -0.525 119.555 119.950 0.217 0.000 2.069 442 F HA -0.187 4.347 4.527 0.012 0.000 0.298 442 F C 1.955 177.950 175.800 0.325 0.000 1.113 442 F CA 2.152 60.297 58.000 0.242 0.000 1.214 442 F CB -0.510 38.642 39.000 0.252 0.000 0.978 442 F HN 0.319 nan 8.300 nan 0.000 0.474 443 F N 0.604 120.812 119.950 0.431 0.000 2.120 443 F HA -0.305 4.230 4.527 0.013 0.000 0.300 443 F C 2.121 178.155 175.800 0.390 0.000 1.095 443 F CA 2.123 60.358 58.000 0.392 0.000 1.249 443 F CB -0.460 38.723 39.000 0.306 0.000 0.995 443 F HN 0.013 nan 8.300 nan 0.000 0.480 444 M N -0.368 119.402 119.600 0.283 0.000 2.288 444 M HA -0.139 4.349 4.480 0.013 0.000 0.266 444 M C 1.427 177.734 176.300 0.012 0.000 1.072 444 M CA 1.361 56.736 55.300 0.125 0.000 1.132 444 M CB -0.407 32.334 32.600 0.235 0.000 1.386 444 M HN -0.006 nan 8.290 nan 0.000 0.432 445 D N -0.135 120.259 120.400 -0.010 0.000 2.269 445 D HA -0.076 4.572 4.640 0.013 0.000 0.208 445 D C 1.873 178.048 176.300 -0.209 0.000 0.963 445 D CA 0.890 54.830 54.000 -0.100 0.000 0.864 445 D CB -0.261 40.472 40.800 -0.111 0.000 0.936 445 D HN 0.352 nan 8.370 nan 0.000 0.505 446 C N 0.379 119.520 119.300 -0.265 0.000 2.432 446 C HA -0.051 4.416 4.460 0.013 0.000 0.280 446 C C 2.417 177.162 174.990 -0.408 0.000 1.353 446 C CA 0.563 59.381 59.018 -0.332 0.000 1.766 446 C CB -0.299 27.297 27.740 -0.239 0.000 1.924 446 C HN 0.210 nan 8.230 nan 0.000 0.509 447 K N 0.093 120.269 120.400 -0.373 0.000 2.214 447 K HA 0.216 4.544 4.320 0.013 0.000 0.201 447 K C 0.381 176.853 176.600 -0.214 0.000 1.049 447 K CA 0.829 56.865 56.287 -0.418 0.000 0.978 447 K CB -0.198 32.096 32.500 -0.343 0.000 0.842 447 K HN 0.314 nan 8.250 nan 0.000 0.474 448 L N 2.050 123.202 121.223 -0.119 0.000 2.334 448 L HA 0.382 4.729 4.340 0.013 0.000 0.275 448 L C 0.165 176.992 176.870 -0.072 0.000 1.036 448 L CA -1.059 53.743 54.840 -0.063 0.000 0.807 448 L CB 1.706 43.764 42.059 -0.001 0.000 1.231 448 L HN 0.161 nan 8.230 nan 0.000 0.438 449 S N 1.766 117.429 115.700 -0.062 0.000 2.608 449 S HA 0.388 4.865 4.470 0.013 0.000 0.261 449 S C -2.487 172.089 174.600 -0.041 0.000 1.314 449 S CA -1.204 56.963 58.200 -0.054 0.000 0.992 449 S CB 0.376 63.546 63.200 -0.050 0.000 0.935 449 S HN 0.334 nan 8.310 nan 0.000 0.564 450 P HA 0.202 nan 4.420 nan 0.000 0.265 450 P C -0.066 177.217 177.300 -0.029 0.000 1.193 450 P CA 0.441 63.525 63.100 -0.026 0.000 0.765 450 P CB 0.021 31.710 31.700 -0.019 0.000 0.823 451 N N -0.569 118.113 118.700 -0.030 0.000 2.863 451 N HA -0.188 4.559 4.740 0.013 0.000 0.245 451 N C -0.350 175.128 175.510 -0.054 0.000 1.001 451 N CA 0.975 54.001 53.050 -0.040 0.000 0.901 451 N CB -1.488 36.979 38.487 -0.033 0.000 1.124 451 N HN 0.618 nan 8.380 nan 0.000 0.582 452 E N 1.290 121.458 120.200 -0.053 0.000 2.376 452 E HA 0.084 4.442 4.350 0.013 0.000 0.266 452 E C 0.358 176.901 176.600 -0.096 0.000 1.009 452 E CA -0.120 56.242 56.400 -0.064 0.000 0.902 452 E CB 0.631 30.303 29.700 -0.047 0.000 0.972 452 E HN 0.018 nan 8.360 nan 0.000 0.439 453 R N 1.252 121.674 120.500 -0.130 0.000 2.410 453 R HA 0.342 4.689 4.340 0.013 0.000 0.288 453 R C -0.127 175.979 176.300 -0.323 0.000 1.051 453 R CA -0.601 55.385 56.100 -0.191 0.000 1.021 453 R CB 0.856 31.057 30.300 -0.165 0.000 1.032 453 R HN 0.535 nan 8.270 nan 0.000 0.481 454 A N 1.460 124.019 122.820 -0.435 0.000 2.483 454 A HA 0.230 4.558 4.320 0.013 0.000 0.238 454 A C 0.318 177.496 177.584 -0.677 0.000 1.070 454 A CA 0.056 51.561 52.037 -0.887 0.000 0.770 454 A CB 0.010 18.687 19.000 -0.538 0.000 1.008 454 A HN 0.736 nan 8.150 nan 0.000 0.497 455 T N 0.775 114.822 114.554 -0.846 0.000 3.401 455 T HA 0.534 4.891 4.350 0.013 0.000 0.341 455 T C -2.673 171.992 174.700 -0.059 0.000 1.674 455 T CA -1.488 60.434 62.100 -0.297 0.000 1.600 455 T CB 0.522 69.282 68.868 -0.178 0.000 0.974 455 T HN 0.492 nan 8.240 nan 0.000 0.672 456 P HA 0.327 nan 4.420 nan 0.000 0.278 456 P C -0.806 176.567 177.300 0.122 0.000 1.238 456 P CA -0.130 63.049 63.100 0.132 0.000 0.794 456 P CB 0.955 32.718 31.700 0.105 0.000 0.955 457 D N 3.144 123.654 120.400 0.184 0.000 2.359 457 D HA 0.201 4.849 4.640 0.013 0.000 0.230 457 D C -1.693 174.717 176.300 0.183 0.000 1.118 457 D CA -2.539 51.582 54.000 0.201 0.000 0.844 457 D CB 0.838 41.838 40.800 0.335 0.000 1.059 457 D HN 0.035 nan 8.370 nan 0.000 0.493 458 P HA -0.097 nan 4.420 nan 0.000 0.221 458 P C 0.644 177.938 177.300 -0.011 0.000 1.145 458 P CA 0.651 63.780 63.100 0.047 0.000 0.795 458 P CB 0.390 32.101 31.700 0.020 0.000 0.775 459 D N -1.456 118.894 120.400 -0.082 0.000 2.228 459 D HA -0.138 4.509 4.640 0.013 0.000 0.203 459 D C 0.811 176.811 176.300 -0.500 0.000 0.988 459 D CA 1.120 54.923 54.000 -0.327 0.000 0.864 459 D CB -0.542 39.970 40.800 -0.481 0.000 0.928 459 D HN 0.266 nan 8.370 nan 0.000 0.469 460 F N 0.301 120.258 119.950 0.012 0.000 2.684 460 F HA 0.178 4.704 4.527 -0.001 0.000 0.298 460 F C 0.907 176.712 175.800 0.008 0.000 1.120 460 F CA -0.597 57.407 58.000 0.006 0.000 1.332 460 F CB -0.050 38.951 39.000 0.003 0.000 0.986 460 F HN -0.319 nan 8.300 nan 0.000 0.524 461 K N 1.773 122.235 120.400 0.103 0.000 2.451 461 K HA 0.272 4.600 4.320 0.013 0.000 0.280 461 K C -0.511 176.128 176.600 0.066 0.000 1.020 461 K CA -0.049 56.288 56.287 0.082 0.000 1.008 461 K CB 0.746 33.275 32.500 0.050 0.000 0.917 461 K HN -0.021 nan 8.250 nan 0.000 0.478 462 V N 3.694 123.648 119.914 0.067 0.000 2.481 462 V HA 0.286 4.414 4.120 0.013 0.000 0.286 462 V C 0.978 177.095 176.094 0.038 0.000 1.042 462 V CA -0.717 61.613 62.300 0.050 0.000 0.928 462 V CB 1.245 33.096 31.823 0.048 0.000 0.986 462 V HN 0.968 nan 8.190 nan 0.000 0.462 463 G N 2.234 111.049 108.800 0.025 0.000 2.414 463 G HA2 0.085 4.053 3.960 0.013 0.000 0.236 463 G HA3 0.085 4.053 3.960 0.013 0.000 0.236 463 G C 0.747 175.658 174.900 0.018 0.000 1.293 463 G CA -0.060 45.050 45.100 0.018 0.000 0.869 463 G HN 0.917 nan 8.290 nan 0.000 0.556 464 K N 0.838 121.246 120.400 0.014 0.000 2.103 464 K HA -0.187 4.141 4.320 0.013 0.000 0.207 464 K C 2.700 179.297 176.600 -0.004 0.000 1.048 464 K CA 1.956 58.249 56.287 0.010 0.000 0.930 464 K CB -0.084 32.419 32.500 0.004 0.000 0.716 464 K HN 0.580 nan 8.250 nan 0.000 0.444 465 S N 0.182 115.875 115.700 -0.011 0.000 2.406 465 S HA -0.051 4.427 4.470 0.013 0.000 0.228 465 S C 1.649 176.243 174.600 -0.010 0.000 1.020 465 S CA 0.553 58.740 58.200 -0.023 0.000 0.965 465 S CB -0.061 63.123 63.200 -0.026 0.000 0.798 465 S HN 0.199 nan 8.310 nan 0.000 0.488 466 K N 1.125 121.526 120.400 0.002 0.000 2.103 466 K HA 0.173 4.500 4.320 0.013 0.000 0.204 466 K C 2.054 178.668 176.600 0.023 0.000 1.052 466 K CA 0.577 56.871 56.287 0.012 0.000 0.945 466 K CB -0.514 31.995 32.500 0.015 0.000 0.722 466 K HN 0.376 nan 8.250 nan 0.000 0.443 467 I N 1.530 122.116 120.570 0.027 0.000 2.226 467 I HA -0.223 3.955 4.170 0.013 0.000 0.245 467 I C 2.375 178.523 176.117 0.053 0.000 1.100 467 I CA 1.113 62.439 61.300 0.043 0.000 1.374 467 I CB -0.932 37.097 38.000 0.049 0.000 1.057 467 I HN 0.073 nan 8.210 nan 0.000 0.413 468 L N -0.236 121.004 121.223 0.029 0.000 2.017 468 L HA -0.195 4.153 4.340 0.013 0.000 0.208 468 L C 2.666 179.560 176.870 0.040 0.000 1.073 468 L CA 0.891 55.742 54.840 0.018 0.000 0.745 468 L CB -0.657 41.352 42.059 -0.083 0.000 0.894 468 L HN 0.009 nan 8.230 nan 0.000 0.432 469 V N 0.258 120.185 119.914 0.021 0.000 2.287 469 V HA -0.253 3.874 4.120 0.013 0.000 0.248 469 V C 2.651 178.785 176.094 0.067 0.000 1.053 469 V CA 2.092 64.413 62.300 0.036 0.000 1.027 469 V CB -1.373 30.460 31.823 0.017 0.000 0.646 469 V HN 0.595 nan 8.190 nan 0.000 0.447 470 G N -0.200 108.641 108.800 0.068 0.000 2.476 470 G HA2 -0.273 3.694 3.960 0.013 0.000 0.218 470 G HA3 -0.273 3.694 3.960 0.013 0.000 0.218 470 G C 1.583 176.563 174.900 0.133 0.000 1.164 470 G CA 1.300 46.452 45.100 0.087 0.000 0.768 470 G HN 0.500 nan 8.290 nan 0.000 0.560 471 I N 0.118 120.773 120.570 0.142 0.000 2.252 471 I HA -0.150 4.028 4.170 0.013 0.000 0.245 471 I C 2.957 179.213 176.117 0.231 0.000 1.102 471 I CA 1.023 62.437 61.300 0.190 0.000 1.385 471 I CB -0.144 37.979 38.000 0.205 0.000 1.064 471 I HN 0.192 nan 8.210 nan 0.000 0.414 472 M N -0.351 119.372 119.600 0.204 0.000 2.132 472 M HA -0.236 4.252 4.480 0.013 0.000 0.263 472 M C 2.336 178.715 176.300 0.132 0.000 1.065 472 M CA 1.793 57.203 55.300 0.183 0.000 1.122 472 M CB -0.338 32.352 32.600 0.150 0.000 1.365 472 M HN 0.200 nan 8.290 nan 0.000 0.411 473 Q N -0.559 119.315 119.800 0.123 0.000 2.096 473 Q HA -0.208 4.140 4.340 0.013 0.000 0.204 473 Q C 1.882 177.949 176.000 0.112 0.000 0.982 473 Q CA 1.708 57.571 55.803 0.099 0.000 0.850 473 Q CB -0.276 28.518 28.738 0.093 0.000 0.901 473 Q HN 0.447 nan 8.270 nan 0.000 0.422 474 F N 0.865 120.827 119.950 0.021 0.000 2.146 474 F HA -0.158 4.377 4.527 0.013 0.000 0.298 474 F C 1.795 177.596 175.800 0.002 0.000 1.096 474 F CA 1.098 59.100 58.000 0.004 0.000 1.275 474 F CB -0.107 38.891 39.000 -0.004 0.000 1.008 474 F HN -0.034 nan 8.300 nan 0.000 0.480 475 I N 0.326 120.904 120.570 0.013 0.000 2.163 475 I HA -0.352 3.826 4.170 0.013 0.000 0.243 475 I C 2.587 178.631 176.117 -0.121 0.000 1.085 475 I CA 1.581 62.837 61.300 -0.072 0.000 1.347 475 I CB -0.602 37.419 38.000 0.036 0.000 1.044 475 I HN 0.078 nan 8.210 nan 0.000 0.408 476 K N 0.509 120.876 120.400 -0.055 0.000 2.103 476 K HA -0.235 4.093 4.320 0.013 0.000 0.207 476 K C 1.609 178.147 176.600 -0.103 0.000 1.048 476 K CA 1.695 57.953 56.287 -0.049 0.000 0.930 476 K CB -0.109 32.387 32.500 -0.006 0.000 0.716 476 K HN 0.331 nan 8.250 nan 0.000 0.444 477 D N -0.238 120.057 120.400 -0.174 0.000 2.149 477 D HA -0.116 4.532 4.640 0.013 0.000 0.201 477 D C 1.754 177.891 176.300 -0.271 0.000 0.972 477 D CA 1.349 55.222 54.000 -0.211 0.000 0.835 477 D CB 0.215 40.874 40.800 -0.234 0.000 0.966 477 D HN 0.208 nan 8.370 nan 0.000 0.476 478 V N -1.596 118.074 119.914 -0.408 0.000 3.590 478 V HA 0.419 4.546 4.120 0.013 0.000 0.265 478 V C 1.018 176.995 176.094 -0.194 0.000 1.239 478 V CA -0.046 62.048 62.300 -0.344 0.000 1.117 478 V CB -0.563 30.961 31.823 -0.499 0.000 0.818 478 V HN 0.018 nan 8.190 nan 0.000 0.451 479 A N 1.462 124.189 122.820 -0.156 0.000 2.498 479 A HA 0.255 4.583 4.320 0.013 0.000 0.239 479 A C 0.158 177.700 177.584 -0.070 0.000 1.068 479 A CA -0.017 51.966 52.037 -0.090 0.000 0.766 479 A CB -0.319 18.644 19.000 -0.063 0.000 1.003 479 A HN 0.530 nan 8.150 nan 0.000 0.497 480 D N 3.020 123.390 120.400 -0.051 0.000 2.443 480 D HA 0.130 4.778 4.640 0.013 0.000 0.239 480 D C -1.400 174.881 176.300 -0.033 0.000 1.136 480 D CA -0.912 53.065 54.000 -0.039 0.000 0.879 480 D CB 0.507 41.288 40.800 -0.031 0.000 1.195 480 D HN 0.248 nan 8.370 nan 0.000 0.443 481 P HA -0.129 nan 4.420 nan 0.000 0.217 481 P C 1.103 178.392 177.300 -0.017 0.000 1.148 481 P CA 1.508 64.595 63.100 -0.021 0.000 0.828 481 P CB 0.108 31.797 31.700 -0.019 0.000 0.783 482 T N -5.831 108.711 114.554 -0.020 0.000 3.086 482 T HA 0.160 4.518 4.350 0.013 0.000 0.250 482 T C 0.819 175.505 174.700 -0.024 0.000 1.074 482 T CA -0.320 61.767 62.100 -0.022 0.000 0.988 482 T CB -0.672 68.182 68.868 -0.024 0.000 0.988 482 T HN -0.051 nan 8.240 nan 0.000 0.530 483 S N 1.479 117.167 115.700 -0.021 0.000 2.558 483 S HA 0.243 4.720 4.470 0.013 0.000 0.288 483 S C -0.288 174.303 174.600 -0.014 0.000 1.318 483 S CA -0.142 58.046 58.200 -0.019 0.000 1.056 483 S CB 0.068 63.257 63.200 -0.018 0.000 0.853 483 S HN 0.547 nan 8.310 nan 0.000 0.505 484 K N 3.522 123.912 120.400 -0.017 0.000 2.371 484 K HA 0.539 4.867 4.320 0.013 0.000 0.251 484 K C -1.114 175.496 176.600 0.016 0.000 0.934 484 K CA -0.596 55.681 56.287 -0.017 0.000 0.798 484 K CB 1.799 34.253 32.500 -0.077 0.000 1.204 484 K HN 0.549 nan 8.250 nan 0.000 0.427 485 I N 2.951 123.560 120.570 0.064 0.000 2.355 485 I HA 0.138 4.316 4.170 0.013 0.000 0.288 485 I C -0.015 176.222 176.117 0.199 0.000 0.999 485 I CA -0.312 61.061 61.300 0.122 0.000 1.163 485 I CB 0.672 38.759 38.000 0.146 0.000 1.316 485 I HN 0.820 nan 8.210 nan 0.000 0.454 486 W N 6.550 127.808 121.300 -0.070 0.000 2.338 486 W HA -0.430 4.238 4.660 0.012 0.000 0.294 486 W C 0.912 177.266 176.519 -0.274 0.000 1.426 486 W CA 1.458 58.717 57.345 -0.143 0.000 1.387 486 W CB -0.673 28.721 29.460 -0.109 0.000 0.897 486 W HN 0.385 nan 8.180 nan 0.000 0.509 487 M N 1.088 120.076 119.600 -1.019 0.000 2.561 487 M HA 0.165 4.653 4.480 0.013 0.000 0.238 487 M C -0.125 175.581 176.300 -0.989 0.000 1.131 487 M CA 1.010 55.466 55.300 -1.407 0.000 1.046 487 M CB -1.657 29.368 32.600 -2.626 0.000 1.532 487 M HN 0.216 nan 8.290 nan 0.000 0.497 488 H N -0.104 118.823 119.070 -0.238 0.000 2.463 488 H HA 0.255 4.818 4.556 0.013 0.000 0.332 488 H C 0.109 175.410 175.328 -0.046 0.000 1.127 488 H CA -0.814 55.191 56.048 -0.073 0.000 1.238 488 H CB 0.753 30.536 29.762 0.034 0.000 1.478 488 H HN 0.085 nan 8.280 nan 0.000 0.499 489 N N 1.027 119.789 118.700 0.104 0.000 2.411 489 N HA -0.099 4.649 4.740 0.013 0.000 0.261 489 N C 0.702 176.258 175.510 0.078 0.000 1.248 489 N CA 0.366 53.452 53.050 0.060 0.000 0.885 489 N CB 0.697 39.211 38.487 0.045 0.000 1.062 489 N HN 0.585 nan 8.380 nan 0.000 0.471 490 T N 3.399 117.984 114.554 0.052 0.000 2.635 490 T HA -0.199 4.158 4.350 0.013 0.000 0.267 490 T C 1.432 176.162 174.700 0.049 0.000 1.040 490 T CA 1.371 63.503 62.100 0.054 0.000 1.156 490 T CB -0.176 68.708 68.868 0.026 0.000 0.863 490 T HN 0.548 nan 8.240 nan 0.000 0.430 491 K N 0.983 121.401 120.400 0.029 0.000 2.059 491 K HA -0.128 4.200 4.320 0.013 0.000 0.212 491 K C 2.635 179.259 176.600 0.041 0.000 1.050 491 K CA 1.466 57.767 56.287 0.024 0.000 0.927 491 K CB -0.377 32.128 32.500 0.008 0.000 0.714 491 K HN 0.320 nan 8.250 nan 0.000 0.447 492 A N 1.102 123.950 122.820 0.046 0.000 1.902 492 A HA -0.145 4.182 4.320 0.013 0.000 0.217 492 A C 2.087 179.708 177.584 0.062 0.000 1.181 492 A CA 1.156 53.225 52.037 0.052 0.000 0.623 492 A CB -0.465 18.567 19.000 0.052 0.000 0.818 492 A HN 0.236 nan 8.150 nan 0.000 0.443 493 L N -1.002 120.258 121.223 0.062 0.000 2.141 493 L HA -0.104 4.244 4.340 0.013 0.000 0.209 493 L C 2.329 179.268 176.870 0.114 0.000 1.094 493 L CA 1.581 56.460 54.840 0.064 0.000 0.763 493 L CB -0.420 41.687 42.059 0.080 0.000 0.908 493 L HN 0.265 nan 8.230 nan 0.000 0.437 494 M N -0.623 119.036 119.600 0.098 0.000 2.086 494 M HA -0.188 4.300 4.480 0.013 0.000 0.261 494 M C 2.057 178.406 176.300 0.082 0.000 1.067 494 M CA 1.374 56.733 55.300 0.098 0.000 1.116 494 M CB -1.584 31.064 32.600 0.080 0.000 1.348 494 M HN 0.323 nan 8.290 nan 0.000 0.407 495 N N -0.303 118.441 118.700 0.073 0.000 2.104 495 N HA -0.199 4.548 4.740 0.013 0.000 0.190 495 N C 1.738 177.290 175.510 0.070 0.000 1.024 495 N CA 1.120 54.206 53.050 0.060 0.000 0.853 495 N CB -0.732 37.787 38.487 0.053 0.000 1.008 495 N HN 0.516 nan 8.380 nan 0.000 0.424 496 H N 1.316 120.382 119.070 -0.006 0.000 2.353 496 H HA 0.009 4.573 4.556 0.013 0.000 0.300 496 H C 1.425 176.742 175.328 -0.018 0.000 1.090 496 H CA 1.336 57.372 56.048 -0.020 0.000 1.327 496 H CB 0.356 30.090 29.762 -0.046 0.000 1.383 496 H HN 0.165 nan 8.280 nan 0.000 0.508 497 K N 0.150 120.588 120.400 0.062 0.000 2.097 497 K HA -0.055 4.273 4.320 0.013 0.000 0.205 497 K C 2.470 179.033 176.600 -0.062 0.000 1.050 497 K CA 1.013 57.295 56.287 -0.009 0.000 0.938 497 K CB 0.167 32.693 32.500 0.044 0.000 0.718 497 K HN 0.257 nan 8.250 nan 0.000 0.442 498 I N 1.260 121.814 120.570 -0.027 0.000 2.163 498 I HA -0.325 3.852 4.170 0.013 0.000 0.243 498 I C 2.509 178.592 176.117 -0.058 0.000 1.085 498 I CA 1.336 62.619 61.300 -0.028 0.000 1.347 498 I CB -0.367 37.634 38.000 0.001 0.000 1.044 498 I HN 0.158 nan 8.210 nan 0.000 0.408 499 A N 0.494 123.265 122.820 -0.081 0.000 1.933 499 A HA -0.179 4.148 4.320 0.013 0.000 0.218 499 A C 2.508 180.016 177.584 -0.127 0.000 1.175 499 A CA 1.873 53.850 52.037 -0.100 0.000 0.628 499 A CB -0.821 18.110 19.000 -0.115 0.000 0.814 499 A HN 0.463 nan 8.150 nan 0.000 0.444 500 A N 0.027 122.739 122.820 -0.181 0.000 1.877 500 A HA -0.074 4.254 4.320 0.013 0.000 0.216 500 A C 2.118 179.640 177.584 -0.104 0.000 1.186 500 A CA 1.522 53.459 52.037 -0.166 0.000 0.620 500 A CB -0.580 18.301 19.000 -0.198 0.000 0.822 500 A HN 0.498 nan 8.150 nan 0.000 0.443 501 I N -0.656 119.860 120.570 -0.090 0.000 2.315 501 I HA -0.296 3.881 4.170 0.013 0.000 0.248 501 I C 2.765 178.849 176.117 -0.055 0.000 1.117 501 I CA 1.439 62.696 61.300 -0.071 0.000 1.404 501 I CB -0.505 37.453 38.000 -0.071 0.000 1.071 501 I HN 0.453 nan 8.210 nan 0.000 0.419 502 Q N 0.686 120.455 119.800 -0.052 0.000 2.084 502 Q HA -0.246 4.101 4.340 0.013 0.000 0.202 502 Q C 2.245 178.221 176.000 -0.040 0.000 0.978 502 Q CA 1.455 57.234 55.803 -0.039 0.000 0.844 502 Q CB -0.143 28.574 28.738 -0.034 0.000 0.898 502 Q HN 0.376 nan 8.270 nan 0.000 0.426 503 K N 0.882 121.252 120.400 -0.050 0.000 2.097 503 K HA -0.148 4.180 4.320 0.013 0.000 0.206 503 K C 1.972 178.548 176.600 -0.039 0.000 1.049 503 K CA 0.873 57.133 56.287 -0.045 0.000 0.933 503 K CB -0.039 32.426 32.500 -0.057 0.000 0.717 503 K HN 0.159 nan 8.250 nan 0.000 0.442 504 L N 0.761 121.958 121.223 -0.043 0.000 2.046 504 L HA -0.211 4.137 4.340 0.013 0.000 0.208 504 L C 2.258 179.111 176.870 -0.029 0.000 1.077 504 L CA 1.510 56.328 54.840 -0.036 0.000 0.747 504 L CB -0.375 41.659 42.059 -0.041 0.000 0.896 504 L HN 0.289 nan 8.230 nan 0.000 0.432 505 E N -0.165 120.018 120.200 -0.029 0.000 2.077 505 E HA -0.221 4.137 4.350 0.013 0.000 0.193 505 E C 2.326 178.914 176.600 -0.019 0.000 0.989 505 E CA 1.050 57.437 56.400 -0.023 0.000 0.800 505 E CB -0.045 29.642 29.700 -0.021 0.000 0.746 505 E HN 0.401 nan 8.360 nan 0.000 0.452 506 R N 0.378 120.865 120.500 -0.021 0.000 2.148 506 R HA -0.037 4.311 4.340 0.013 0.000 0.227 506 R C 2.069 178.359 176.300 -0.016 0.000 1.103 506 R CA 1.337 57.427 56.100 -0.017 0.000 0.983 506 R CB 0.003 30.292 30.300 -0.018 0.000 0.874 506 R HN 0.124 nan 8.270 nan 0.000 0.451 507 S N -0.001 115.688 115.700 -0.018 0.000 2.572 507 S HA 0.042 4.519 4.470 0.013 0.000 0.228 507 S C 0.330 174.921 174.600 -0.015 0.000 0.963 507 S CA -0.242 57.949 58.200 -0.016 0.000 0.939 507 S CB 0.059 63.249 63.200 -0.017 0.000 0.804 507 S HN 0.349 nan 8.310 nan 0.000 0.480 508 N N 1.749 120.440 118.700 -0.015 0.000 2.740 508 N HA -0.224 4.524 4.740 0.013 0.000 0.248 508 N C -0.490 175.012 175.510 -0.015 0.000 1.062 508 N CA 0.938 53.980 53.050 -0.014 0.000 0.704 508 N CB -1.860 36.620 38.487 -0.012 0.000 0.968 508 N HN 0.639 nan 8.380 nan 0.000 0.547 509 N N -0.629 118.061 118.700 -0.018 0.000 2.517 509 N HA 0.225 4.972 4.740 0.013 0.000 0.285 509 N C -1.445 174.052 175.510 -0.022 0.000 1.528 509 N CA -0.219 52.820 53.050 -0.018 0.000 0.892 509 N CB 0.684 39.160 38.487 -0.019 0.000 1.356 509 N HN 0.088 nan 8.380 nan 0.000 0.495 510 V N 2.480 122.381 119.914 -0.021 0.000 2.432 510 V HA 0.444 4.572 4.120 0.013 0.000 0.271 510 V C -0.177 175.905 176.094 -0.020 0.000 1.046 510 V CA -0.428 61.858 62.300 -0.024 0.000 0.945 510 V CB 0.512 32.321 31.823 -0.023 0.000 0.992 510 V HN 0.658 nan 8.190 nan 0.000 0.471 511 N N 2.088 120.774 118.700 -0.022 0.000 3.020 511 N HA 0.330 5.077 4.740 0.013 0.000 0.248 511 N C 0.039 175.536 175.510 -0.022 0.000 1.480 511 N CA -0.815 52.224 53.050 -0.018 0.000 0.874 511 N CB 0.798 39.276 38.487 -0.014 0.000 1.433 511 N HN 0.117 nan 8.380 nan 0.000 0.530 512 D N -0.258 120.132 120.400 -0.018 0.000 2.149 512 D HA -0.183 4.465 4.640 0.013 0.000 0.198 512 D C 1.125 177.410 176.300 -0.024 0.000 0.990 512 D CA 1.326 55.314 54.000 -0.020 0.000 0.839 512 D CB 0.036 40.828 40.800 -0.013 0.000 0.948 512 D HN 0.768 nan 8.370 nan 0.000 0.460 513 E N 0.227 120.415 120.200 -0.020 0.000 2.047 513 E HA -0.165 4.192 4.350 0.013 0.000 0.191 513 E C 1.932 178.517 176.600 -0.025 0.000 0.987 513 E CA 1.819 58.208 56.400 -0.020 0.000 0.799 513 E CB 0.059 29.750 29.700 -0.015 0.000 0.752 513 E HN 0.354 nan 8.360 nan 0.000 0.449 514 T N -0.409 114.128 114.554 -0.027 0.000 2.788 514 T HA -0.125 4.233 4.350 0.013 0.000 0.268 514 T C 2.132 176.805 174.700 -0.045 0.000 1.044 514 T CA 1.112 63.193 62.100 -0.032 0.000 1.139 514 T CB -0.487 68.364 68.868 -0.030 0.000 0.867 514 T HN 0.140 nan 8.240 nan 0.000 0.454 515 L N 0.655 121.846 121.223 -0.052 0.000 2.046 515 L HA -0.028 4.320 4.340 0.013 0.000 0.208 515 L C 3.059 179.877 176.870 -0.086 0.000 1.077 515 L CA 1.886 56.680 54.840 -0.077 0.000 0.747 515 L CB -0.595 41.418 42.059 -0.077 0.000 0.896 515 L HN 0.326 nan 8.230 nan 0.000 0.432 516 E N -0.172 119.992 120.200 -0.060 0.000 2.110 516 E HA -0.225 4.133 4.350 0.013 0.000 0.193 516 E C 2.299 178.874 176.600 -0.042 0.000 0.988 516 E CA 1.397 57.767 56.400 -0.049 0.000 0.804 516 E CB -0.052 29.630 29.700 -0.030 0.000 0.745 516 E HN 0.269 nan 8.360 nan 0.000 0.458 517 S N -1.114 114.564 115.700 -0.037 0.000 2.402 517 S HA -0.095 4.383 4.470 0.013 0.000 0.229 517 S C 1.908 176.493 174.600 -0.026 0.000 1.021 517 S CA 1.216 59.400 58.200 -0.027 0.000 0.974 517 S CB -0.232 62.955 63.200 -0.021 0.000 0.800 517 S HN 0.190 nan 8.310 nan 0.000 0.484 518 V N 2.042 121.928 119.914 -0.045 0.000 2.379 518 V HA -0.055 4.072 4.120 0.013 0.000 0.245 518 V C 2.432 178.491 176.094 -0.059 0.000 1.044 518 V CA 1.618 63.890 62.300 -0.048 0.000 1.036 518 V CB -0.671 31.103 31.823 -0.082 0.000 0.664 518 V HN 0.484 nan 8.190 nan 0.000 0.453 519 L N 0.913 122.065 121.223 -0.117 0.000 2.141 519 L HA -0.117 4.230 4.340 0.013 0.000 0.209 519 L C 2.527 179.421 176.870 0.039 0.000 1.094 519 L CA 1.836 56.587 54.840 -0.149 0.000 0.763 519 L CB -0.665 41.247 42.059 -0.244 0.000 0.908 519 L HN 0.563 nan 8.230 nan 0.000 0.437 520 S N -2.100 113.610 115.700 0.018 0.000 2.528 520 S HA -0.009 4.469 4.470 0.013 0.000 0.219 520 S C 1.123 175.732 174.600 0.015 0.000 0.985 520 S CA -0.209 58.008 58.200 0.028 0.000 0.914 520 S CB -0.042 63.161 63.200 0.004 0.000 0.776 520 S HN 0.242 nan 8.310 nan 0.000 0.526 521 S N 1.490 117.203 115.700 0.021 0.000 2.562 521 S HA 0.275 4.752 4.470 0.013 0.000 0.281 521 S C 0.434 175.058 174.600 0.041 0.000 1.333 521 S CA -0.438 57.776 58.200 0.022 0.000 1.052 521 S CB 0.281 63.511 63.200 0.050 0.000 0.884 521 S HN 0.305 nan 8.310 nan 0.000 0.506 522 K N 2.902 123.307 120.400 0.008 0.000 2.618 522 K HA 0.225 4.552 4.320 0.013 0.000 0.207 522 K C 0.971 177.715 176.600 0.239 0.000 1.058 522 K CA 0.455 56.796 56.287 0.089 0.000 1.086 522 K CB 0.188 32.639 32.500 -0.082 0.000 0.827 522 K HN 1.002 nan 8.250 nan 0.000 0.481 523 G N 2.174 111.043 108.800 0.115 0.000 2.249 523 G HA2 -0.326 3.642 3.960 0.013 0.000 0.273 523 G HA3 -0.326 3.642 3.960 0.013 0.000 0.273 523 G C 0.631 175.736 174.900 0.343 0.000 1.036 523 G CA 0.764 45.926 45.100 0.104 0.000 0.824 523 G HN 0.357 nan 8.290 nan 0.000 0.504 524 E N -0.305 119.993 120.200 0.164 0.000 2.153 524 E HA -0.073 4.285 4.350 0.013 0.000 0.194 524 E C 2.067 178.787 176.600 0.200 0.000 0.988 524 E CA 1.552 58.028 56.400 0.127 0.000 0.811 524 E CB -0.157 29.476 29.700 -0.111 0.000 0.746 524 E HN 0.753 nan 8.360 nan 0.000 0.466 525 N N -0.467 118.313 118.700 0.134 0.000 2.322 525 N HA 0.119 4.866 4.740 0.013 0.000 0.194 525 N C -0.602 174.971 175.510 0.105 0.000 1.126 525 N CA -0.119 52.993 53.050 0.104 0.000 0.845 525 N CB 0.348 38.874 38.487 0.066 0.000 0.976 525 N HN 0.027 nan 8.380 nan 0.000 0.475 526 L N 0.173 121.481 121.223 0.141 0.000 2.349 526 L HA 0.180 4.528 4.340 0.013 0.000 0.275 526 L C 1.216 178.133 176.870 0.080 0.000 1.115 526 L CA -0.253 54.645 54.840 0.096 0.000 0.820 526 L CB 1.317 43.407 42.059 0.052 0.000 1.135 526 L HN 0.077 nan 8.230 nan 0.000 0.445 527 S N 0.811 116.527 115.700 0.026 0.000 2.402 527 S HA -0.063 4.415 4.470 0.013 0.000 0.229 527 S C 0.715 175.256 174.600 -0.098 0.000 1.021 527 S CA 1.361 59.547 58.200 -0.024 0.000 0.974 527 S CB -0.121 63.067 63.200 -0.020 0.000 0.800 527 S HN 0.776 nan 8.310 nan 0.000 0.484 528 E N 0.195 120.353 120.200 -0.069 0.000 2.277 528 E HA 0.617 4.974 4.350 0.013 0.000 0.266 528 E C -1.289 175.313 176.600 0.004 0.000 0.901 528 E CA -0.889 55.433 56.400 -0.130 0.000 0.782 528 E CB 0.387 30.051 29.700 -0.060 0.000 1.228 528 E HN 0.259 nan 8.360 nan 0.000 0.424 529 Y N 0.360 120.695 120.300 0.059 0.000 2.346 529 Y HA 0.395 4.953 4.550 0.013 0.000 0.330 529 Y C 0.293 176.291 175.900 0.163 0.000 1.178 529 Y CA -1.297 56.877 58.100 0.123 0.000 1.331 529 Y CB 0.602 38.990 38.460 -0.120 0.000 1.253 529 Y HN 0.435 nan 8.280 nan 0.000 0.529 530 L N 3.309 124.828 121.223 0.494 0.000 2.331 530 L HA 0.344 4.692 4.340 0.013 0.000 0.278 530 L C 0.453 177.412 176.870 0.149 0.000 1.106 530 L CA -0.192 54.764 54.840 0.194 0.000 0.824 530 L CB 0.370 42.455 42.059 0.043 0.000 1.142 530 L HN 0.730 nan 8.230 nan 0.000 0.443 531 S N 0.812 116.564 115.700 0.088 0.000 2.689 531 S HA 0.990 5.468 4.470 0.013 0.000 0.306 531 S C -0.229 174.395 174.600 0.039 0.000 1.104 531 S CA -0.021 58.213 58.200 0.057 0.000 0.973 531 S CB 1.726 64.954 63.200 0.047 0.000 1.121 531 S HN 1.539 nan 8.310 nan 0.000 0.523 532 Y N 0.000 120.315 120.300 0.026 0.000 2.660 532 Y HA 0.000 4.558 4.550 0.013 0.000 0.201 532 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 532 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 532 Y HN 0.000 nan 8.280 nan 0.000 0.758