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 1c25_1_A DATA FIRST_RESID 335 DATA SEQUENCE MLIGDFSKGY LFHTVAGKHQ DLKYISPEIM ASVLNGKFAN LIKEFVIIDC DATA SEQUENCE RYPYEYEGGH IKGAVNLHME EEVEDFLLKK PIVPTDGKRV IVVFHCEFSS DATA SEQUENCE ERGPRMCRYV RERDRLGNEY PKLHYPELYV LKGGYKEFFM KCQSYCEPPS DATA SEQUENCE YRPMHHEDFK E 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 335 M HA 0.000 nan 4.480 nan 0.000 0.227 335 M C 0.000 176.406 176.300 0.176 0.000 1.140 335 M CA 0.000 55.403 55.300 0.171 0.000 0.988 335 M CB 0.000 32.707 32.600 0.178 0.000 1.302 336 L N 2.044 123.334 121.223 0.111 0.000 2.431 336 L HA 0.708 5.048 4.340 0.000 0.000 0.260 336 L C 0.265 176.947 176.870 -0.313 0.000 1.098 336 L CA -1.232 53.573 54.840 -0.058 0.000 0.800 336 L CB 1.002 43.078 42.059 0.029 0.000 1.210 336 L HN 0.734 nan 8.230 nan 0.000 0.465 337 I N -1.799 118.402 120.570 -0.615 0.000 3.211 337 I HA 0.305 4.475 4.170 0.000 0.000 0.297 337 I C 1.528 177.235 176.117 -0.683 0.000 1.095 337 I CA -0.194 60.587 61.300 -0.864 0.000 1.239 337 I CB 0.378 37.867 38.000 -0.850 0.000 1.455 337 I HN 0.662 nan 8.210 nan 0.000 0.630 338 G N 1.635 110.097 108.800 -0.564 0.000 2.550 338 G HA2 -0.325 3.635 3.960 0.000 0.000 0.222 338 G HA3 -0.325 3.635 3.960 0.000 0.000 0.222 338 G C 0.861 175.302 174.900 -0.766 0.000 1.113 338 G CA 1.342 46.098 45.100 -0.575 0.000 0.748 338 G HN 0.968 nan 8.290 nan 0.000 0.585 339 D N -1.143 118.900 120.400 -0.593 0.000 2.368 339 D HA 0.129 4.770 4.640 0.000 0.000 0.218 339 D C 0.733 176.882 176.300 -0.251 0.000 1.112 339 D CA -1.035 52.714 54.000 -0.419 0.000 0.834 339 D CB -0.702 39.937 40.800 -0.270 0.000 0.953 339 D HN 0.313 nan 8.370 nan 0.000 0.505 340 F N 0.547 120.387 119.950 -0.184 0.000 3.093 340 F HA -0.300 4.227 4.527 -0.000 0.000 0.283 340 F C 1.697 177.424 175.800 -0.122 0.000 0.848 340 F CA 0.845 58.764 58.000 -0.135 0.000 1.059 340 F CB -2.636 36.305 39.000 -0.099 0.000 1.191 340 F HN 0.218 nan 8.300 nan 0.000 0.514 341 S N -0.937 114.726 115.700 -0.061 0.000 2.501 341 S HA 0.176 4.646 4.470 0.000 0.000 0.220 341 S C 0.584 175.144 174.600 -0.067 0.000 0.997 341 S CA 0.664 58.833 58.200 -0.053 0.000 0.919 341 S CB 0.414 63.564 63.200 -0.084 0.000 0.778 341 S HN 0.702 nan 8.310 nan 0.000 0.523 342 K N -1.485 118.848 120.400 -0.111 0.000 2.755 342 K HA 0.562 4.882 4.320 0.000 0.000 0.294 342 K C -0.315 176.186 176.600 -0.166 0.000 1.060 342 K CA -0.846 55.376 56.287 -0.109 0.000 0.845 342 K CB 0.282 32.715 32.500 -0.111 0.000 1.539 342 K HN 0.021 nan 8.250 nan 0.000 0.379 343 G N -0.100 108.624 108.800 -0.128 0.000 2.522 343 G HA2 0.449 4.409 3.960 0.000 0.000 0.304 343 G HA3 0.449 4.409 3.960 0.000 0.000 0.304 343 G C -1.171 173.608 174.900 -0.202 0.000 1.210 343 G CA -0.737 44.287 45.100 -0.128 0.000 0.960 343 G HN 0.368 nan 8.290 nan 0.000 0.497 344 Y N -0.295 119.962 120.300 -0.071 0.000 2.511 344 Y HA 0.083 4.633 4.550 -0.000 0.000 0.332 344 Y C 1.478 177.307 175.900 -0.119 0.000 1.177 344 Y CA -0.171 57.882 58.100 -0.079 0.000 1.422 344 Y CB 1.395 39.864 38.460 0.015 0.000 1.271 344 Y HN 0.346 nan 8.280 nan 0.000 0.550 345 L N 3.025 124.178 121.223 -0.117 0.000 2.072 345 L HA 0.006 4.346 4.340 0.000 0.000 0.205 345 L C 0.054 176.762 176.870 -0.269 0.000 1.079 345 L CA 1.321 55.964 54.840 -0.329 0.000 0.752 345 L CB -0.375 41.295 42.059 -0.649 0.000 0.906 345 L HN 0.333 nan 8.230 nan 0.000 0.436 346 F N -0.919 118.926 119.950 -0.176 0.000 2.380 346 F HA 0.353 4.880 4.527 -0.000 0.000 0.321 346 F C 0.662 176.377 175.800 -0.142 0.000 1.103 346 F CA -1.258 56.580 58.000 -0.271 0.000 1.067 346 F CB -0.279 38.469 39.000 -0.420 0.000 1.265 346 F HN -0.052 nan 8.300 nan 0.000 0.517 347 H N -1.131 118.084 119.070 0.242 0.000 2.562 347 H HA 0.471 5.027 4.556 0.000 0.000 0.352 347 H C 0.060 175.480 175.328 0.153 0.000 1.125 347 H CA -0.111 56.039 56.048 0.170 0.000 1.379 347 H CB 0.822 30.660 29.762 0.127 0.000 1.464 347 H HN 0.583 nan 8.280 nan 0.000 0.563 348 T N -0.041 114.667 114.554 0.256 0.000 2.887 348 T HA 0.627 4.977 4.350 0.000 0.000 0.288 348 T C -0.395 174.403 174.700 0.162 0.000 1.021 348 T CA -0.961 61.262 62.100 0.206 0.000 1.000 348 T CB 1.274 70.245 68.868 0.172 0.000 1.034 348 T HN 0.254 nan 8.240 nan 0.000 0.467 349 V N 1.306 121.315 119.914 0.159 0.000 2.850 349 V HA 0.772 4.892 4.120 0.000 0.000 0.315 349 V C 0.905 177.034 176.094 0.059 0.000 1.064 349 V CA -1.222 61.135 62.300 0.095 0.000 0.979 349 V CB 1.505 33.375 31.823 0.079 0.000 1.039 349 V HN 1.308 nan 8.190 nan 0.000 0.452 350 A N 1.547 124.358 122.820 -0.015 0.000 2.425 350 A HA 0.733 5.053 4.320 0.000 0.000 0.242 350 A C 0.490 177.901 177.584 -0.289 0.000 1.077 350 A CA 0.590 52.572 52.037 -0.092 0.000 0.781 350 A CB 0.168 19.125 19.000 -0.071 0.000 1.020 350 A HN 1.322 nan 8.150 nan 0.000 0.494 351 G N -0.509 107.980 108.800 -0.520 0.000 2.727 351 G HA2 0.438 4.398 3.960 0.000 0.000 0.289 351 G HA3 0.438 4.398 3.960 0.000 0.000 0.289 351 G C 0.497 175.044 174.900 -0.587 0.000 1.418 351 G CA 0.004 44.474 45.100 -1.051 0.000 0.818 351 G HN 0.741 nan 8.290 nan 0.000 0.486 352 K N -0.904 119.192 120.400 -0.507 0.000 2.063 352 K HA -0.085 4.235 4.320 0.000 0.000 0.208 352 K C 0.084 176.488 176.600 -0.327 0.000 1.048 352 K CA 1.043 57.114 56.287 -0.360 0.000 0.928 352 K CB -0.229 32.026 32.500 -0.408 0.000 0.713 352 K HN 0.579 nan 8.250 nan 0.000 0.442 353 H N 1.030 120.181 119.070 0.135 0.000 2.724 353 H HA 0.114 4.670 4.556 0.000 0.000 0.278 353 H C 0.339 175.778 175.328 0.185 0.000 1.159 353 H CA -0.692 55.462 56.048 0.175 0.000 1.254 353 H CB 1.391 31.284 29.762 0.217 0.000 1.412 353 H HN 0.140 nan 8.280 nan 0.000 0.488 354 Q N 1.979 121.877 119.800 0.163 0.000 2.439 354 Q HA -0.139 4.201 4.340 0.000 0.000 0.211 354 Q C 0.921 177.003 176.000 0.137 0.000 0.978 354 Q CA 0.860 56.736 55.803 0.121 0.000 0.897 354 Q CB 0.079 28.856 28.738 0.064 0.000 0.956 354 Q HN 0.804 nan 8.270 nan 0.000 0.483 355 D N -0.586 119.908 120.400 0.156 0.000 2.340 355 D HA 0.007 4.647 4.640 0.000 0.000 0.220 355 D C 0.455 176.810 176.300 0.092 0.000 1.039 355 D CA 0.028 54.094 54.000 0.109 0.000 0.866 355 D CB 0.207 41.059 40.800 0.088 0.000 0.913 355 D HN 0.159 nan 8.370 nan 0.000 0.523 356 L N 0.045 121.357 121.223 0.147 0.000 2.319 356 L HA 0.408 4.748 4.340 0.000 0.000 0.267 356 L C 0.174 177.103 176.870 0.098 0.000 1.011 356 L CA -1.172 53.709 54.840 0.067 0.000 0.818 356 L CB 1.940 44.005 42.059 0.010 0.000 1.316 356 L HN -0.335 nan 8.230 nan 0.000 0.432 357 K N 1.593 121.954 120.400 -0.065 0.000 2.211 357 K HA 0.435 4.755 4.320 0.000 0.000 0.275 357 K C -1.234 175.437 176.600 0.119 0.000 1.024 357 K CA -0.330 55.942 56.287 -0.025 0.000 0.887 357 K CB 1.212 33.471 32.500 -0.402 0.000 1.084 357 K HN 0.251 nan 8.250 nan 0.000 0.463 358 Y N 2.254 122.644 120.300 0.150 0.000 2.446 358 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 358 Y C 0.718 176.730 175.900 0.186 0.000 1.055 358 Y CA -1.065 57.146 58.100 0.184 0.000 1.101 358 Y CB 1.338 39.876 38.460 0.129 0.000 1.221 358 Y HN 0.435 nan 8.280 nan 0.000 0.460 359 I N -0.753 119.997 120.570 0.299 0.000 2.785 359 I HA 0.804 4.974 4.170 0.000 0.000 0.302 359 I C -0.355 175.850 176.117 0.147 0.000 1.069 359 I CA -1.004 60.398 61.300 0.169 0.000 1.045 359 I CB 2.318 40.335 38.000 0.027 0.000 1.236 359 I HN 0.537 nan 8.210 nan 0.000 0.429 360 S N 2.973 118.729 115.700 0.094 0.000 2.669 360 S HA 0.534 5.004 4.470 0.000 0.000 0.270 360 S C -1.799 172.838 174.600 0.062 0.000 1.225 360 S CA -1.137 57.109 58.200 0.077 0.000 0.991 360 S CB 0.925 64.152 63.200 0.044 0.000 0.987 360 S HN 0.663 nan 8.310 nan 0.000 0.552 361 P HA -0.034 nan 4.420 nan 0.000 0.221 361 P C 0.799 178.091 177.300 -0.012 0.000 1.150 361 P CA 1.096 64.275 63.100 0.133 0.000 0.800 361 P CB -0.005 31.742 31.700 0.078 0.000 0.787 362 E N -0.165 119.996 120.200 -0.064 0.000 2.047 362 E HA -0.118 4.232 4.350 0.000 0.000 0.191 362 E C 2.158 178.703 176.600 -0.091 0.000 0.987 362 E CA 0.901 57.240 56.400 -0.102 0.000 0.799 362 E CB -0.851 28.805 29.700 -0.073 0.000 0.752 362 E HN 0.136 nan 8.360 nan 0.000 0.449 363 I N 0.396 120.927 120.570 -0.066 0.000 2.179 363 I HA -0.225 3.945 4.170 0.000 0.000 0.242 363 I C 2.292 178.289 176.117 -0.200 0.000 1.088 363 I CA 1.207 62.439 61.300 -0.114 0.000 1.357 363 I CB -0.817 37.115 38.000 -0.114 0.000 1.051 363 I HN 0.265 nan 8.210 nan 0.000 0.409 364 M N 1.436 120.964 119.600 -0.120 0.000 2.106 364 M HA -0.174 4.306 4.480 0.000 0.000 0.259 364 M C 2.260 178.538 176.300 -0.037 0.000 1.068 364 M CA 2.328 57.593 55.300 -0.059 0.000 1.100 364 M CB -0.601 32.037 32.600 0.064 0.000 1.351 364 M HN 0.185 nan 8.290 nan 0.000 0.404 365 A N -0.842 121.924 122.820 -0.090 0.000 1.930 365 A HA -0.134 4.186 4.320 0.000 0.000 0.217 365 A C 2.299 179.800 177.584 -0.138 0.000 1.175 365 A CA 2.145 53.973 52.037 -0.349 0.000 0.627 365 A CB -1.334 17.223 19.000 -0.738 0.000 0.815 365 A HN 0.739 nan 8.150 nan 0.000 0.443 366 S N -0.291 115.339 115.700 -0.116 0.000 2.383 366 S HA -0.116 4.354 4.470 0.000 0.000 0.227 366 S C 1.744 176.292 174.600 -0.087 0.000 1.026 366 S CA 1.426 59.578 58.200 -0.079 0.000 0.981 366 S CB -0.884 62.269 63.200 -0.079 0.000 0.818 366 S HN 0.256 nan 8.310 nan 0.000 0.472 367 V N 2.242 122.065 119.914 -0.151 0.000 2.343 367 V HA -0.081 4.039 4.120 0.000 0.000 0.247 367 V C 2.575 178.584 176.094 -0.142 0.000 1.051 367 V CA 1.707 63.882 62.300 -0.209 0.000 1.036 367 V CB -0.880 30.577 31.823 -0.610 0.000 0.654 367 V HN 0.477 nan 8.190 nan 0.000 0.451 368 L N 0.279 121.478 121.223 -0.040 0.000 2.201 368 L HA -0.113 4.227 4.340 0.000 0.000 0.212 368 L C 2.144 179.098 176.870 0.140 0.000 1.105 368 L CA 1.094 56.004 54.840 0.116 0.000 0.775 368 L CB -0.619 41.612 42.059 0.286 0.000 0.913 368 L HN 0.397 nan 8.230 nan 0.000 0.440 369 N N 0.300 119.070 118.700 0.117 0.000 2.515 369 N HA -0.036 4.705 4.740 0.000 0.000 0.185 369 N C 1.386 176.903 175.510 0.012 0.000 1.109 369 N CA 1.084 54.186 53.050 0.085 0.000 0.903 369 N CB 0.462 38.993 38.487 0.073 0.000 0.969 369 N HN 0.436 nan 8.380 nan 0.000 0.450 370 G N 1.027 109.821 108.800 -0.010 0.000 2.144 370 G HA2 -0.317 3.644 3.960 0.000 0.000 0.218 370 G HA3 -0.317 3.644 3.960 0.000 0.000 0.218 370 G C 0.901 175.754 174.900 -0.078 0.000 0.988 370 G CA 0.518 45.603 45.100 -0.024 0.000 0.659 370 G HN 0.399 nan 8.290 nan 0.000 0.522 371 K N -0.493 119.812 120.400 -0.160 0.000 2.127 371 K HA -0.002 4.318 4.320 0.000 0.000 0.208 371 K C 1.158 177.428 176.600 -0.550 0.000 1.047 371 K CA 1.903 57.950 56.287 -0.400 0.000 0.927 371 K CB -0.206 31.946 32.500 -0.581 0.000 0.716 371 K HN 0.448 nan 8.250 nan 0.000 0.450 372 F N -0.765 119.180 119.950 -0.009 0.000 2.735 372 F HA 0.374 4.901 4.527 0.000 0.000 0.304 372 F C 1.319 177.132 175.800 0.022 0.000 1.119 372 F CA -0.169 57.851 58.000 0.033 0.000 1.280 372 F CB 0.444 39.509 39.000 0.108 0.000 0.994 372 F HN -0.024 nan 8.300 nan 0.000 0.520 373 A N 1.154 124.042 122.820 0.114 0.000 1.997 373 A HA -0.324 3.996 4.320 0.000 0.000 0.221 373 A C 2.020 179.658 177.584 0.090 0.000 1.172 373 A CA 2.530 54.619 52.037 0.086 0.000 0.645 373 A CB -1.035 17.991 19.000 0.044 0.000 0.813 373 A HN 0.682 nan 8.150 nan 0.000 0.454 374 N N -0.873 117.881 118.700 0.089 0.000 2.376 374 N HA 0.074 4.814 4.740 0.000 0.000 0.177 374 N C 1.375 176.940 175.510 0.092 0.000 1.024 374 N CA 0.947 54.043 53.050 0.076 0.000 0.893 374 N CB -0.261 38.260 38.487 0.056 0.000 0.980 374 N HN 0.442 nan 8.380 nan 0.000 0.439 375 L N 0.071 121.376 121.223 0.137 0.000 2.477 375 L HA 0.323 4.663 4.340 0.000 0.000 0.220 375 L C 0.353 177.278 176.870 0.093 0.000 1.106 375 L CA 0.079 54.991 54.840 0.119 0.000 0.851 375 L CB 0.033 42.191 42.059 0.166 0.000 0.994 375 L HN 0.183 nan 8.230 nan 0.000 0.462 376 I N 0.134 120.775 120.570 0.119 0.000 2.336 376 I HA 0.110 4.280 4.170 0.000 0.000 0.292 376 I C 0.902 177.084 176.117 0.108 0.000 0.991 376 I CA -0.270 61.099 61.300 0.116 0.000 1.227 376 I CB 1.811 39.906 38.000 0.158 0.000 1.366 376 I HN -0.143 nan 8.210 nan 0.000 0.466 377 K N 4.166 124.622 120.400 0.094 0.000 2.098 377 K HA 0.036 4.356 4.320 0.000 0.000 0.203 377 K C 0.143 176.807 176.600 0.107 0.000 1.051 377 K CA 1.298 57.633 56.287 0.080 0.000 0.957 377 K CB 0.275 32.805 32.500 0.050 0.000 0.738 377 K HN 0.631 nan 8.250 nan 0.000 0.447 378 E N -0.920 119.366 120.200 0.144 0.000 2.321 378 E HA 0.268 4.618 4.350 0.000 0.000 0.281 378 E C -1.952 174.811 176.600 0.271 0.000 0.910 378 E CA -0.601 55.904 56.400 0.176 0.000 0.770 378 E CB 0.552 30.326 29.700 0.122 0.000 1.225 378 E HN -0.039 nan 8.360 nan 0.000 0.417 379 F N 5.301 125.316 119.950 0.108 0.000 2.427 379 F HA 0.602 5.129 4.527 0.000 0.000 0.348 379 F C -1.473 174.385 175.800 0.097 0.000 1.125 379 F CA -0.860 57.214 58.000 0.123 0.000 0.989 379 F CB 1.231 40.321 39.000 0.150 0.000 1.165 379 F HN 0.319 nan 8.300 nan 0.000 0.442 380 V N 7.564 127.283 119.914 -0.324 0.000 2.448 380 V HA 0.460 4.580 4.120 0.000 0.000 0.295 380 V C -0.078 175.707 176.094 -0.515 0.000 1.025 380 V CA -0.744 61.385 62.300 -0.284 0.000 0.859 380 V CB 1.616 33.337 31.823 -0.170 0.000 0.988 380 V HN 0.552 nan 8.190 nan 0.000 0.431 381 I N 5.552 125.900 120.570 -0.370 0.000 2.355 381 I HA 0.440 4.610 4.170 0.000 0.000 0.288 381 I C -0.778 175.194 176.117 -0.242 0.000 0.999 381 I CA -0.491 60.615 61.300 -0.322 0.000 1.163 381 I CB 1.671 39.575 38.000 -0.160 0.000 1.316 381 I HN 0.334 nan 8.210 nan 0.000 0.454 382 I N 5.189 125.558 120.570 -0.334 0.000 2.330 382 I HA 0.196 4.366 4.170 0.000 0.000 0.286 382 I C -0.130 175.809 176.117 -0.296 0.000 1.025 382 I CA -0.205 60.906 61.300 -0.314 0.000 1.197 382 I CB 0.893 38.656 38.000 -0.396 0.000 1.358 382 I HN 0.529 nan 8.210 nan 0.000 0.467 383 D N 5.614 125.811 120.400 -0.339 0.000 2.316 383 D HA 0.143 4.784 4.640 0.000 0.000 0.245 383 D C 0.520 176.605 176.300 -0.359 0.000 1.171 383 D CA -0.239 53.455 54.000 -0.509 0.000 0.856 383 D CB 1.171 41.858 40.800 -0.188 0.000 1.090 383 D HN 0.498 nan 8.370 nan 0.000 0.476 384 C N 4.346 123.461 119.300 -0.308 0.000 2.697 384 C HA 0.215 4.675 4.460 0.000 0.000 0.267 384 C C 1.299 176.271 174.990 -0.031 0.000 1.278 384 C CA -0.420 58.506 59.018 -0.155 0.000 1.708 384 C CB -1.298 26.367 27.740 -0.124 0.000 1.860 384 C HN 0.449 nan 8.230 nan 0.000 0.589 385 R N -0.385 120.077 120.500 -0.062 0.000 2.738 385 R HA 0.257 4.597 4.340 0.000 0.000 0.275 385 R C -0.532 175.691 176.300 -0.128 0.000 1.121 385 R CA -0.254 55.847 56.100 0.002 0.000 1.207 385 R CB 0.246 30.577 30.300 0.051 0.000 1.141 385 R HN 0.313 nan 8.270 nan 0.000 0.571 386 Y N 1.028 121.209 120.300 -0.200 0.000 2.597 386 Y HA -0.014 4.536 4.550 -0.000 0.000 0.336 386 Y C -1.278 174.524 175.900 -0.165 0.000 1.216 386 Y CA -1.148 56.708 58.100 -0.406 0.000 1.463 386 Y CB 0.269 38.583 38.460 -0.243 0.000 1.303 386 Y HN 0.495 nan 8.280 nan 0.000 0.576 387 P HA -0.268 nan 4.420 nan 0.000 0.217 387 P C 1.275 178.674 177.300 0.165 0.000 1.151 387 P CA 1.648 64.779 63.100 0.053 0.000 0.849 387 P CB -0.087 31.624 31.700 0.019 0.000 0.787 388 Y N 0.842 121.167 120.300 0.042 0.000 2.242 388 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 388 Y C 2.023 177.935 175.900 0.021 0.000 1.137 388 Y CA 1.518 59.630 58.100 0.020 0.000 1.181 388 Y CB -0.394 38.052 38.460 -0.023 0.000 0.989 388 Y HN 0.034 nan 8.280 nan 0.000 0.527 389 E N -1.080 119.182 120.200 0.104 0.000 2.015 389 E HA -0.278 4.072 4.350 0.000 0.000 0.191 389 E C 1.959 178.534 176.600 -0.042 0.000 0.991 389 E CA 1.418 57.823 56.400 0.009 0.000 0.802 389 E CB -0.861 28.896 29.700 0.094 0.000 0.759 389 E HN 0.595 nan 8.360 nan 0.000 0.447 390 Y N 2.304 122.540 120.300 -0.106 0.000 2.102 390 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 390 Y C 2.278 178.155 175.900 -0.039 0.000 1.178 390 Y CA 2.237 60.261 58.100 -0.126 0.000 1.146 390 Y CB -0.129 38.225 38.460 -0.175 0.000 0.968 390 Y HN 0.037 nan 8.280 nan 0.000 0.504 391 E N -0.523 119.631 120.200 -0.077 0.000 2.153 391 E HA -0.167 4.183 4.350 0.000 0.000 0.194 391 E C 2.155 178.638 176.600 -0.195 0.000 0.988 391 E CA 0.990 57.304 56.400 -0.143 0.000 0.811 391 E CB -0.597 29.061 29.700 -0.070 0.000 0.746 391 E HN 0.641 nan 8.360 nan 0.000 0.466 392 G N -0.195 108.453 108.800 -0.253 0.000 2.848 392 G HA2 0.179 4.139 3.960 0.000 0.000 0.208 392 G HA3 0.179 4.139 3.960 0.000 0.000 0.208 392 G C 0.392 175.193 174.900 -0.166 0.000 1.152 392 G CA 0.431 45.388 45.100 -0.239 0.000 0.789 392 G HN 0.405 nan 8.290 nan 0.000 0.531 393 G N 0.477 109.163 108.800 -0.190 0.000 2.026 393 G HA2 0.411 4.371 3.960 0.000 0.000 0.208 393 G HA3 0.411 4.371 3.960 0.000 0.000 0.208 393 G C -0.999 173.697 174.900 -0.340 0.000 1.640 393 G CA -0.546 44.458 45.100 -0.160 0.000 0.946 393 G HN 0.677 nan 8.290 nan 0.000 0.709 394 H N 1.341 120.240 119.070 -0.286 0.000 2.946 394 H HA 0.617 5.173 4.556 0.000 0.000 0.365 394 H C -0.212 175.219 175.328 0.173 0.000 1.197 394 H CA -1.208 54.659 56.048 -0.302 0.000 1.131 394 H CB 1.572 31.058 29.762 -0.461 0.000 1.849 394 H HN 0.428 nan 8.280 nan 0.000 0.555 395 I N 1.803 122.616 120.570 0.404 0.000 2.752 395 I HA -0.080 4.090 4.170 0.000 0.000 0.289 395 I C 0.700 176.976 176.117 0.265 0.000 1.197 395 I CA 0.308 61.772 61.300 0.273 0.000 1.432 395 I CB 0.200 38.179 38.000 -0.035 0.000 1.359 395 I HN 0.306 nan 8.210 nan 0.000 0.571 396 K N 4.669 125.203 120.400 0.224 0.000 2.472 396 K HA 0.084 4.404 4.320 0.000 0.000 0.280 396 K C 1.078 177.817 176.600 0.232 0.000 1.028 396 K CA 1.029 57.432 56.287 0.192 0.000 1.045 396 K CB 0.224 32.830 32.500 0.177 0.000 0.902 396 K HN 0.976 nan 8.250 nan 0.000 0.478 397 G N 1.603 110.549 108.800 0.243 0.000 2.241 397 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 397 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 397 G C 0.262 175.273 174.900 0.186 0.000 0.998 397 G CA -0.023 45.202 45.100 0.208 0.000 0.621 397 G HN 0.862 nan 8.290 nan 0.000 0.519 398 A N -0.041 122.924 122.820 0.242 0.000 2.483 398 A HA 0.600 4.920 4.320 0.000 0.000 0.238 398 A C 0.487 178.122 177.584 0.086 0.000 1.070 398 A CA 0.745 52.884 52.037 0.169 0.000 0.770 398 A CB 0.805 19.973 19.000 0.281 0.000 1.008 398 A HN 1.189 nan 8.150 nan 0.000 0.497 399 V N 3.246 123.089 119.914 -0.118 0.000 2.435 399 V HA 0.219 4.339 4.120 0.000 0.000 0.290 399 V C 0.511 176.272 176.094 -0.555 0.000 1.030 399 V CA -0.768 61.316 62.300 -0.359 0.000 0.881 399 V CB 1.566 33.100 31.823 -0.482 0.000 0.983 399 V HN 0.969 nan 8.190 nan 0.000 0.445 400 N N 5.138 123.291 118.700 -0.910 0.000 2.415 400 N HA 0.403 5.143 4.740 0.000 0.000 0.246 400 N C -1.179 173.987 175.510 -0.573 0.000 1.078 400 N CA -0.391 52.086 53.050 -0.955 0.000 0.942 400 N CB 0.503 38.049 38.487 -1.567 0.000 1.140 400 N HN 0.586 nan 8.380 nan 0.000 0.501 401 L N 4.003 124.989 121.223 -0.395 0.000 2.462 401 L HA 0.183 4.523 4.340 0.000 0.000 0.255 401 L C 0.522 177.288 176.870 -0.173 0.000 1.076 401 L CA -0.589 54.093 54.840 -0.263 0.000 0.920 401 L CB 1.031 42.961 42.059 -0.216 0.000 1.214 401 L HN 0.639 nan 8.230 nan 0.000 0.472 402 H N 2.424 121.333 119.070 -0.268 0.000 2.403 402 H HA 0.218 4.774 4.556 -0.000 0.000 0.298 402 H C 0.604 175.787 175.328 -0.241 0.000 1.059 402 H CA 1.152 57.037 56.048 -0.272 0.000 1.363 402 H CB 0.512 30.092 29.762 -0.304 0.000 1.410 402 H HN 0.232 nan 8.280 nan 0.000 0.528 403 M N 0.631 120.093 119.600 -0.230 0.000 2.423 403 M HA 0.162 4.642 4.480 0.000 0.000 0.335 403 M C 1.228 177.376 176.300 -0.253 0.000 1.177 403 M CA -0.328 54.813 55.300 -0.266 0.000 1.038 403 M CB 1.464 33.976 32.600 -0.146 0.000 1.641 403 M HN 0.307 nan 8.290 nan 0.000 0.455 404 E N 1.360 121.358 120.200 -0.336 0.000 2.118 404 E HA -0.246 4.104 4.350 0.000 0.000 0.195 404 E C 1.338 177.771 176.600 -0.278 0.000 0.992 404 E CA 1.858 57.968 56.400 -0.484 0.000 0.804 404 E CB -0.038 29.209 29.700 -0.755 0.000 0.741 404 E HN 0.774 nan 8.360 nan 0.000 0.458 405 E N 1.502 121.599 120.200 -0.172 0.000 2.153 405 E HA -0.205 4.145 4.350 0.000 0.000 0.194 405 E C 1.722 178.310 176.600 -0.021 0.000 0.988 405 E CA 1.069 57.431 56.400 -0.063 0.000 0.811 405 E CB -0.216 29.453 29.700 -0.051 0.000 0.746 405 E HN 0.336 nan 8.360 nan 0.000 0.466 406 E N 0.872 121.043 120.200 -0.048 0.000 2.107 406 E HA -0.097 4.253 4.350 0.000 0.000 0.191 406 E C 2.264 178.885 176.600 0.035 0.000 0.982 406 E CA 1.106 57.493 56.400 -0.023 0.000 0.809 406 E CB 0.132 29.785 29.700 -0.078 0.000 0.756 406 E HN 0.125 nan 8.360 nan 0.000 0.459 407 V N 1.391 121.318 119.914 0.022 0.000 2.343 407 V HA -0.246 3.874 4.120 0.000 0.000 0.247 407 V C 2.312 178.510 176.094 0.175 0.000 1.051 407 V CA 1.933 64.299 62.300 0.110 0.000 1.036 407 V CB -0.422 31.457 31.823 0.093 0.000 0.654 407 V HN 0.194 nan 8.190 nan 0.000 0.451 408 E N 0.850 121.154 120.200 0.174 0.000 2.023 408 E HA -0.239 4.111 4.350 0.000 0.000 0.196 408 E C 1.975 178.649 176.600 0.124 0.000 1.003 408 E CA 1.944 58.457 56.400 0.188 0.000 0.809 408 E CB -0.454 29.353 29.700 0.178 0.000 0.755 408 E HN 0.581 nan 8.360 nan 0.000 0.449 409 D N -0.863 119.601 120.400 0.106 0.000 2.123 409 D HA -0.162 4.478 4.640 0.000 0.000 0.196 409 D C 1.787 178.163 176.300 0.126 0.000 0.992 409 D CA 1.012 55.070 54.000 0.096 0.000 0.833 409 D CB -0.245 40.605 40.800 0.083 0.000 0.954 409 D HN 0.194 nan 8.370 nan 0.000 0.455 410 F N 1.170 121.115 119.950 -0.008 0.000 2.037 410 F HA -0.032 4.495 4.527 -0.000 0.000 0.291 410 F C 2.324 178.116 175.800 -0.012 0.000 1.137 410 F CA 1.000 58.986 58.000 -0.023 0.000 1.178 410 F CB -0.550 38.416 39.000 -0.056 0.000 0.995 410 F HN -0.189 nan 8.300 nan 0.000 0.472 411 L N -0.348 120.855 121.223 -0.032 0.000 2.034 411 L HA -0.154 4.186 4.340 0.000 0.000 0.203 411 L C 2.330 179.223 176.870 0.038 0.000 1.074 411 L CA 1.127 55.866 54.840 -0.168 0.000 0.748 411 L CB -0.787 41.104 42.059 -0.281 0.000 0.905 411 L HN 0.164 nan 8.230 nan 0.000 0.439 412 L N -0.572 120.703 121.223 0.087 0.000 2.291 412 L HA -0.138 4.202 4.340 0.000 0.000 0.214 412 L C 2.318 179.219 176.870 0.050 0.000 1.120 412 L CA 0.775 55.690 54.840 0.126 0.000 0.799 412 L CB -0.332 41.795 42.059 0.114 0.000 0.925 412 L HN 0.101 nan 8.230 nan 0.000 0.446 413 K N 0.919 121.329 120.400 0.016 0.000 2.186 413 K HA -0.008 4.312 4.320 0.000 0.000 0.202 413 K C 0.500 177.065 176.600 -0.059 0.000 1.052 413 K CA 0.735 57.015 56.287 -0.011 0.000 0.965 413 K CB 0.199 32.702 32.500 0.005 0.000 0.746 413 K HN 0.230 nan 8.250 nan 0.000 0.457 414 K N 0.889 121.231 120.400 -0.096 0.000 2.478 414 K HA 0.311 4.631 4.320 0.000 0.000 0.236 414 K C -2.679 173.824 176.600 -0.161 0.000 1.021 414 K CA -1.466 54.741 56.287 -0.133 0.000 1.010 414 K CB 1.538 33.949 32.500 -0.149 0.000 1.331 414 K HN -0.134 nan 8.250 nan 0.000 0.470 415 P HA 0.488 nan 4.420 nan 0.000 0.349 415 P C 0.771 177.832 177.300 -0.398 0.000 1.211 415 P CA -0.569 62.271 63.100 -0.432 0.000 0.787 415 P CB 1.310 32.469 31.700 -0.900 0.000 1.483 416 I N -3.657 116.628 120.570 -0.476 0.000 4.890 416 I HA -0.388 3.782 4.170 0.000 0.000 0.038 416 I C 0.808 176.852 176.117 -0.121 0.000 0.635 416 I CA 1.635 62.817 61.300 -0.198 0.000 0.299 416 I CB -2.131 35.787 38.000 -0.138 0.000 0.370 416 I HN 0.378 nan 8.210 nan 0.000 0.150 417 V N 0.567 120.423 119.914 -0.097 0.000 3.801 417 V HA -0.181 3.939 4.120 0.000 0.000 0.541 417 V C -2.175 173.895 176.094 -0.040 0.000 0.682 417 V CA 0.788 63.051 62.300 -0.061 0.000 2.105 417 V CB -0.629 31.160 31.823 -0.056 0.000 2.499 417 V HN 0.677 nan 8.190 nan 0.000 0.520 418 P HA 0.104 nan 4.420 nan 0.000 0.266 418 P C 0.818 178.109 177.300 -0.014 0.000 1.419 418 P CA 0.745 63.836 63.100 -0.016 0.000 1.112 418 P CB 0.168 31.864 31.700 -0.006 0.000 1.438 419 T N -0.234 114.306 114.554 -0.022 0.000 2.803 419 T HA -0.240 4.110 4.350 0.000 0.000 0.269 419 T C 1.247 175.937 174.700 -0.016 0.000 1.052 419 T CA 1.231 63.316 62.100 -0.025 0.000 1.136 419 T CB -0.934 67.913 68.868 -0.035 0.000 0.864 419 T HN 0.525 nan 8.240 nan 0.000 0.467 420 D N 2.109 122.502 120.400 -0.012 0.000 3.009 420 D HA -0.309 4.331 4.640 0.000 0.000 0.223 420 D C 1.290 177.586 176.300 -0.007 0.000 1.192 420 D CA 1.601 55.597 54.000 -0.007 0.000 0.834 420 D CB -1.807 38.994 40.800 0.001 0.000 1.088 420 D HN 1.231 nan 8.370 nan 0.000 0.403 421 G N -0.384 108.407 108.800 -0.014 0.000 2.195 421 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 421 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 421 G C 0.297 175.190 174.900 -0.012 0.000 0.984 421 G CA 0.670 45.761 45.100 -0.016 0.000 0.633 421 G HN 0.681 nan 8.290 nan 0.000 0.525 422 K N 0.167 120.566 120.400 -0.003 0.000 2.090 422 K HA 0.600 4.920 4.320 0.000 0.000 0.249 422 K C 0.608 177.207 176.600 -0.002 0.000 0.995 422 K CA -0.805 55.486 56.287 0.008 0.000 0.914 422 K CB 0.832 33.348 32.500 0.027 0.000 1.057 422 K HN 0.180 nan 8.250 nan 0.000 0.462 423 R N 0.636 121.138 120.500 0.003 0.000 2.410 423 R HA 0.259 4.599 4.340 0.000 0.000 0.288 423 R C -0.694 175.628 176.300 0.037 0.000 1.051 423 R CA -0.573 55.521 56.100 -0.009 0.000 1.021 423 R CB 0.963 31.236 30.300 -0.045 0.000 1.032 423 R HN 0.199 nan 8.270 nan 0.000 0.481 424 V N 5.520 125.451 119.914 0.029 0.000 2.370 424 V HA 0.395 4.515 4.120 0.000 0.000 0.283 424 V C 0.015 176.177 176.094 0.112 0.000 1.023 424 V CA -0.432 61.919 62.300 0.085 0.000 0.857 424 V CB 1.190 33.047 31.823 0.058 0.000 0.985 424 V HN 0.598 nan 8.190 nan 0.000 0.443 425 I N 4.985 125.664 120.570 0.182 0.000 2.608 425 I HA 0.622 4.792 4.170 0.000 0.000 0.295 425 I C -0.847 175.323 176.117 0.089 0.000 1.049 425 I CA -0.883 60.541 61.300 0.207 0.000 1.063 425 I CB 2.444 40.672 38.000 0.379 0.000 1.248 425 I HN 0.262 nan 8.210 nan 0.000 0.424 426 V N 6.157 126.078 119.914 0.012 0.000 2.588 426 V HA 0.494 4.614 4.120 0.000 0.000 0.304 426 V C -0.405 175.544 176.094 -0.241 0.000 1.042 426 V CA -0.711 61.427 62.300 -0.271 0.000 0.877 426 V CB 2.140 33.710 31.823 -0.421 0.000 0.996 426 V HN 0.387 nan 8.190 nan 0.000 0.425 427 V N 4.718 124.391 119.914 -0.401 0.000 2.555 427 V HA 0.603 4.723 4.120 0.000 0.000 0.302 427 V C -0.846 175.052 176.094 -0.327 0.000 1.038 427 V CA -0.519 61.690 62.300 -0.152 0.000 0.887 427 V CB 1.707 33.496 31.823 -0.057 0.000 0.991 427 V HN 0.679 nan 8.190 nan 0.000 0.434 428 F N 3.579 123.543 119.950 0.023 0.000 2.508 428 F HA 0.798 5.324 4.527 -0.000 0.000 0.325 428 F C 0.118 175.956 175.800 0.063 0.000 1.090 428 F CA -0.394 57.594 58.000 -0.021 0.000 0.945 428 F CB 1.775 40.739 39.000 -0.060 0.000 1.156 428 F HN 0.825 nan 8.300 nan 0.000 0.463 429 H N -0.215 118.954 119.070 0.165 0.000 3.042 429 H HA 0.710 5.266 4.556 0.000 0.000 0.346 429 H C -0.954 174.431 175.328 0.095 0.000 1.294 429 H CA -1.394 54.726 56.048 0.120 0.000 1.141 429 H CB 1.150 30.970 29.762 0.096 0.000 1.872 429 H HN 0.764 nan 8.280 nan 0.000 0.541 430 C N 1.176 120.575 119.300 0.166 0.000 4.171 430 C HA 0.539 5.000 4.460 0.000 0.000 0.169 430 C C 1.487 176.569 174.990 0.153 0.000 3.202 430 C CA 0.058 59.120 59.018 0.072 0.000 1.826 430 C CB 0.597 28.358 27.740 0.036 0.000 3.952 430 C HN 0.917 nan 8.230 nan 0.000 0.458 431 E N 1.102 121.295 120.200 -0.011 0.000 2.006 431 E HA 0.104 4.454 4.350 0.000 0.000 0.192 431 E C 0.643 176.899 176.600 -0.573 0.000 0.993 431 E CA 1.794 57.981 56.400 -0.355 0.000 0.808 431 E CB -0.180 29.204 29.700 -0.527 0.000 0.764 431 E HN 0.707 nan 8.360 nan 0.000 0.449 432 F N -0.610 119.475 119.950 0.225 0.000 2.815 432 F HA 0.365 4.892 4.527 0.000 0.000 0.335 432 F C -0.075 175.841 175.800 0.195 0.000 1.179 432 F CA -0.590 57.522 58.000 0.187 0.000 1.204 432 F CB 0.270 39.357 39.000 0.145 0.000 1.050 432 F HN -0.278 nan 8.300 nan 0.000 0.510 433 S N 0.905 116.778 115.700 0.288 0.000 3.477 433 S HA -0.196 4.274 4.470 0.000 0.000 0.371 433 S C 0.098 174.880 174.600 0.304 0.000 0.965 433 S CA 0.816 59.184 58.200 0.280 0.000 1.239 433 S CB -1.370 62.009 63.200 0.298 0.000 0.918 433 S HN 0.358 nan 8.310 nan 0.000 0.498 434 S N 0.497 116.367 115.700 0.283 0.000 2.707 434 S HA 0.596 5.066 4.470 0.000 0.000 0.303 434 S C 0.485 175.216 174.600 0.219 0.000 1.132 434 S CA -0.788 57.577 58.200 0.276 0.000 1.046 434 S CB 1.772 65.130 63.200 0.263 0.000 1.004 434 S HN 0.406 nan 8.310 nan 0.000 0.483 435 E N 1.620 121.946 120.200 0.210 0.000 4.030 435 E HA -0.248 4.102 4.350 0.000 0.000 0.184 435 E C 1.330 177.944 176.600 0.024 0.000 1.169 435 E CA 2.075 58.546 56.400 0.118 0.000 2.421 435 E CB -0.996 28.772 29.700 0.113 0.000 1.757 435 E HN 0.592 nan 8.360 nan 0.000 0.445 436 R N 0.730 121.239 120.500 0.015 0.000 2.081 436 R HA -0.057 4.283 4.340 0.000 0.000 0.235 436 R C 2.272 178.519 176.300 -0.088 0.000 1.131 436 R CA 2.242 58.303 56.100 -0.065 0.000 0.960 436 R CB -0.769 29.478 30.300 -0.087 0.000 0.856 436 R HN 0.349 nan 8.270 nan 0.000 0.436 437 G N 1.032 109.819 108.800 -0.022 0.000 2.480 437 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 437 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 437 G C -0.985 173.836 174.900 -0.132 0.000 1.200 437 G CA 0.612 45.700 45.100 -0.020 0.000 0.782 437 G HN 0.350 nan 8.290 nan 0.000 0.554 438 P HA -0.022 nan 4.420 nan 0.000 0.217 438 P C 1.935 179.064 177.300 -0.286 0.000 1.150 438 P CA 0.942 63.915 63.100 -0.211 0.000 0.832 438 P CB -0.010 31.574 31.700 -0.194 0.000 0.787 439 R N -1.209 119.156 120.500 -0.225 0.000 2.062 439 R HA -0.092 4.248 4.340 0.000 0.000 0.231 439 R C 2.140 178.304 176.300 -0.227 0.000 1.136 439 R CA 1.623 57.605 56.100 -0.198 0.000 0.948 439 R CB -0.682 29.527 30.300 -0.151 0.000 0.845 439 R HN 0.050 nan 8.270 nan 0.000 0.430 440 M N -0.001 119.420 119.600 -0.298 0.000 2.159 440 M HA -0.186 4.294 4.480 0.000 0.000 0.263 440 M C 2.366 178.264 176.300 -0.669 0.000 1.063 440 M CA 1.369 56.454 55.300 -0.358 0.000 1.110 440 M CB -0.579 31.835 32.600 -0.310 0.000 1.374 440 M HN 0.313 nan 8.290 nan 0.000 0.411 441 C N 0.206 118.904 119.300 -1.003 0.000 2.432 441 C HA -0.158 4.302 4.460 0.000 0.000 0.277 441 C C 2.745 177.443 174.990 -0.486 0.000 1.249 441 C CA 1.205 59.513 59.018 -1.182 0.000 1.725 441 C CB -0.889 26.384 27.740 -0.779 0.000 2.028 441 C HN 0.545 nan 8.230 nan 0.000 0.477 442 R N -1.465 118.849 120.500 -0.310 0.000 2.148 442 R HA -0.095 4.245 4.340 0.000 0.000 0.227 442 R C 2.170 178.404 176.300 -0.110 0.000 1.103 442 R CA 1.675 57.674 56.100 -0.169 0.000 0.983 442 R CB -0.606 29.610 30.300 -0.139 0.000 0.874 442 R HN 0.754 nan 8.270 nan 0.000 0.451 443 Y N 1.317 121.488 120.300 -0.215 0.000 2.133 443 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 443 Y C 2.131 177.970 175.900 -0.101 0.000 1.134 443 Y CA 1.323 59.336 58.100 -0.145 0.000 1.133 443 Y CB -0.295 38.075 38.460 -0.151 0.000 0.987 443 Y HN -0.266 nan 8.280 nan 0.000 0.502 444 V N 0.916 120.781 119.914 -0.082 0.000 2.332 444 V HA -0.322 3.798 4.120 0.000 0.000 0.248 444 V C 2.461 178.512 176.094 -0.073 0.000 1.055 444 V CA 2.255 64.521 62.300 -0.056 0.000 1.038 444 V CB -0.798 31.086 31.823 0.102 0.000 0.651 444 V HN 0.284 nan 8.190 nan 0.000 0.450 445 R N 0.500 120.952 120.500 -0.080 0.000 2.066 445 R HA -0.123 4.217 4.340 0.000 0.000 0.232 445 R C 2.200 178.451 176.300 -0.082 0.000 1.131 445 R CA 1.671 57.739 56.100 -0.053 0.000 0.955 445 R CB -0.673 29.595 30.300 -0.054 0.000 0.851 445 R HN 0.501 nan 8.270 nan 0.000 0.432 446 E N 0.078 120.196 120.200 -0.137 0.000 2.051 446 E HA -0.156 4.194 4.350 0.000 0.000 0.192 446 E C 1.983 178.483 176.600 -0.166 0.000 0.991 446 E CA 0.927 57.244 56.400 -0.137 0.000 0.799 446 E CB -0.061 29.549 29.700 -0.151 0.000 0.748 446 E HN 0.209 nan 8.360 nan 0.000 0.449 447 R N 0.876 121.203 120.500 -0.288 0.000 2.115 447 R HA -0.107 4.233 4.340 0.000 0.000 0.230 447 R C 1.894 178.141 176.300 -0.088 0.000 1.111 447 R CA 0.855 56.811 56.100 -0.240 0.000 0.976 447 R CB -0.539 29.532 30.300 -0.383 0.000 0.870 447 R HN 0.211 nan 8.270 nan 0.000 0.445 448 D N 0.381 120.754 120.400 -0.046 0.000 2.117 448 D HA -0.099 4.541 4.640 0.000 0.000 0.198 448 D C 1.906 178.188 176.300 -0.031 0.000 0.982 448 D CA 0.827 54.837 54.000 0.017 0.000 0.828 448 D CB 0.186 41.025 40.800 0.065 0.000 0.967 448 D HN -0.055 nan 8.370 nan 0.000 0.464 449 R N 0.287 120.768 120.500 -0.031 0.000 2.080 449 R HA -0.095 4.245 4.340 0.000 0.000 0.236 449 R C 2.587 178.889 176.300 0.004 0.000 1.137 449 R CA 0.528 56.627 56.100 -0.001 0.000 0.943 449 R CB -1.104 29.216 30.300 0.034 0.000 0.846 449 R HN 0.345 nan 8.270 nan 0.000 0.431 450 L N -0.589 120.625 121.223 -0.015 0.000 2.013 450 L HA -0.142 4.198 4.340 0.000 0.000 0.212 450 L C 2.101 178.968 176.870 -0.005 0.000 1.073 450 L CA 1.749 56.581 54.840 -0.012 0.000 0.753 450 L CB -0.922 41.118 42.059 -0.031 0.000 0.890 450 L HN 0.310 nan 8.230 nan 0.000 0.432 451 G N -0.399 108.398 108.800 -0.005 0.000 3.279 451 G HA2 0.024 3.984 3.960 0.000 0.000 0.230 451 G HA3 0.024 3.984 3.960 0.000 0.000 0.230 451 G C 0.261 175.155 174.900 -0.011 0.000 1.230 451 G CA -0.088 45.018 45.100 0.010 0.000 0.891 451 G HN 0.250 nan 8.290 nan 0.000 0.518 452 N N -0.265 118.415 118.700 -0.035 0.000 2.494 452 N HA 0.173 4.913 4.740 0.000 0.000 0.270 452 N C -1.443 174.052 175.510 -0.025 0.000 1.285 452 N CA -0.592 52.414 53.050 -0.073 0.000 0.812 452 N CB 2.242 40.630 38.487 -0.164 0.000 1.557 452 N HN 0.187 nan 8.380 nan 0.000 0.487 453 E N 1.120 121.302 120.200 -0.030 0.000 2.194 453 E HA 0.078 4.428 4.350 0.000 0.000 0.284 453 E C -0.823 175.799 176.600 0.037 0.000 1.035 453 E CA -0.383 56.027 56.400 0.017 0.000 0.836 453 E CB 0.561 30.263 29.700 0.003 0.000 1.070 453 E HN 0.366 nan 8.360 nan 0.000 0.401 454 Y N 6.517 126.805 120.300 -0.021 0.000 2.895 454 Y HA -0.050 4.500 4.550 -0.000 0.000 0.334 454 Y C -1.437 174.474 175.900 0.018 0.000 1.261 454 Y CA -0.487 57.615 58.100 0.004 0.000 1.560 454 Y CB 0.796 39.266 38.460 0.016 0.000 1.253 454 Y HN 0.506 nan 8.280 nan 0.000 0.582 455 P HA 0.148 nan 4.420 nan 0.000 0.274 455 P C -0.991 176.081 177.300 -0.380 0.000 1.673 455 P CA -0.152 62.499 63.100 -0.749 0.000 1.193 455 P CB 0.224 31.556 31.700 -0.613 0.000 1.571 456 K N 0.979 121.231 120.400 -0.246 0.000 2.414 456 K HA 0.350 4.670 4.320 0.000 0.000 0.272 456 K C 0.091 176.521 176.600 -0.283 0.000 0.993 456 K CA 0.255 56.400 56.287 -0.238 0.000 0.964 456 K CB 0.466 32.843 32.500 -0.206 0.000 0.925 456 K HN 0.178 nan 8.250 nan 0.000 0.487 457 L N 1.190 122.224 121.223 -0.315 0.000 2.466 457 L HA 0.231 4.571 4.340 0.000 0.000 0.258 457 L C 0.327 176.968 176.870 -0.382 0.000 0.973 457 L CA -0.764 53.887 54.840 -0.315 0.000 0.826 457 L CB 1.906 43.837 42.059 -0.214 0.000 1.372 457 L HN 0.737 nan 8.230 nan 0.000 0.409 458 H N 0.555 119.447 119.070 -0.297 0.000 2.512 458 H HA 0.101 4.657 4.556 -0.000 0.000 0.279 458 H C -0.641 174.178 175.328 -0.848 0.000 0.999 458 H CA 0.985 56.685 56.048 -0.580 0.000 1.283 458 H CB 0.309 29.648 29.762 -0.705 0.000 1.421 458 H HN 0.317 nan 8.280 nan 0.000 0.554 459 Y N 0.386 120.692 120.300 0.011 0.000 2.584 459 Y HA 0.221 4.771 4.550 -0.000 0.000 0.358 459 Y C -1.950 173.904 175.900 -0.077 0.000 1.028 459 Y CA -2.932 55.157 58.100 -0.018 0.000 1.148 459 Y CB 1.032 39.505 38.460 0.022 0.000 1.126 459 Y HN 0.110 nan 8.280 nan 0.000 0.658 460 P HA -0.099 nan 4.420 nan 0.000 0.237 460 P C -0.039 177.141 177.300 -0.201 0.000 1.178 460 P CA 0.929 63.928 63.100 -0.167 0.000 0.766 460 P CB 0.828 32.390 31.700 -0.230 0.000 0.876 461 E N 0.408 120.536 120.200 -0.120 0.000 2.283 461 E HA 0.467 4.817 4.350 0.000 0.000 0.258 461 E C -1.288 175.249 176.600 -0.104 0.000 0.893 461 E CA -0.569 55.722 56.400 -0.181 0.000 0.798 461 E CB 0.965 30.529 29.700 -0.226 0.000 1.242 461 E HN -0.009 nan 8.360 nan 0.000 0.414 462 L N 3.837 124.972 121.223 -0.147 0.000 2.381 462 L HA 0.630 4.970 4.340 0.000 0.000 0.268 462 L C -1.189 175.540 176.870 -0.235 0.000 0.997 462 L CA -0.968 53.850 54.840 -0.036 0.000 0.818 462 L CB 1.443 43.607 42.059 0.176 0.000 1.310 462 L HN 0.522 nan 8.230 nan 0.000 0.416 463 Y N 0.361 120.768 120.300 0.179 0.000 2.581 463 Y HA 0.677 5.227 4.550 0.000 0.000 0.345 463 Y C -0.437 175.530 175.900 0.111 0.000 1.036 463 Y CA -1.037 57.130 58.100 0.111 0.000 1.042 463 Y CB 2.360 40.929 38.460 0.182 0.000 1.289 463 Y HN 0.105 nan 8.280 nan 0.000 0.471 464 V N 2.835 122.822 119.914 0.121 0.000 2.495 464 V HA 0.305 4.425 4.120 0.000 0.000 0.298 464 V C -0.828 175.332 176.094 0.110 0.000 1.031 464 V CA -0.863 61.451 62.300 0.022 0.000 0.871 464 V CB 1.816 33.402 31.823 -0.395 0.000 0.988 464 V HN 0.549 nan 8.190 nan 0.000 0.432 465 L N 5.201 126.536 121.223 0.186 0.000 2.407 465 L HA 0.328 4.668 4.340 0.000 0.000 0.282 465 L C 0.501 177.514 176.870 0.238 0.000 1.110 465 L CA 0.246 55.194 54.840 0.181 0.000 0.863 465 L CB 0.107 42.224 42.059 0.096 0.000 1.207 465 L HN 0.664 nan 8.230 nan 0.000 0.454 466 K N 4.460 125.038 120.400 0.297 0.000 2.447 466 K HA 0.354 4.674 4.320 0.000 0.000 0.281 466 K C 1.110 177.840 176.600 0.216 0.000 1.031 466 K CA 0.998 57.481 56.287 0.328 0.000 1.019 466 K CB 0.120 32.792 32.500 0.287 0.000 0.918 466 K HN 0.932 nan 8.250 nan 0.000 0.476 467 G N 2.605 111.542 108.800 0.229 0.000 2.195 467 G HA2 -0.236 3.724 3.960 0.000 0.000 0.246 467 G HA3 -0.236 3.724 3.960 0.000 0.000 0.246 467 G C 0.656 175.692 174.900 0.225 0.000 0.984 467 G CA -0.005 45.220 45.100 0.208 0.000 0.633 467 G HN 1.409 nan 8.290 nan 0.000 0.525 468 G N -0.734 108.193 108.800 0.211 0.000 2.575 468 G HA2 -0.145 3.815 3.960 0.000 0.000 0.267 468 G HA3 -0.145 3.815 3.960 0.000 0.000 0.267 468 G C 0.507 175.454 174.900 0.078 0.000 1.264 468 G CA 0.944 46.160 45.100 0.194 0.000 0.935 468 G HN 1.547 nan 8.290 nan 0.000 0.568 469 Y N 1.284 121.567 120.300 -0.029 0.000 2.395 469 Y HA 0.113 4.663 4.550 0.000 0.000 0.293 469 Y C 2.871 178.727 175.900 -0.074 0.000 1.123 469 Y CA 2.244 60.292 58.100 -0.086 0.000 1.227 469 Y CB -0.153 38.318 38.460 0.019 0.000 1.012 469 Y HN 0.614 nan 8.280 nan 0.000 0.552 470 K N 0.111 120.462 120.400 -0.082 0.000 1.991 470 K HA -0.208 4.112 4.320 0.000 0.000 0.212 470 K C 1.973 178.518 176.600 -0.093 0.000 1.049 470 K CA 1.865 58.035 56.287 -0.196 0.000 0.932 470 K CB -0.059 32.549 32.500 0.178 0.000 0.717 470 K HN 0.214 nan 8.250 nan 0.000 0.441 471 E N 0.190 120.402 120.200 0.022 0.000 2.031 471 E HA -0.200 4.150 4.350 0.000 0.000 0.193 471 E C 1.861 178.430 176.600 -0.053 0.000 0.994 471 E CA 1.080 57.487 56.400 0.012 0.000 0.800 471 E CB -0.448 29.289 29.700 0.062 0.000 0.752 471 E HN 0.327 nan 8.360 nan 0.000 0.447 472 F N 0.795 120.618 119.950 -0.212 0.000 2.120 472 F HA -0.261 4.266 4.527 0.000 0.000 0.300 472 F C 2.239 177.841 175.800 -0.330 0.000 1.095 472 F CA 1.414 59.251 58.000 -0.272 0.000 1.249 472 F CB -0.352 38.466 39.000 -0.303 0.000 0.995 472 F HN 0.008 nan 8.300 nan 0.000 0.480 473 F N 0.690 120.353 119.950 -0.477 0.000 2.075 473 F HA -0.259 4.269 4.527 0.000 0.000 0.297 473 F C 2.240 177.842 175.800 -0.329 0.000 1.113 473 F CA 2.120 59.805 58.000 -0.524 0.000 1.218 473 F CB -0.567 37.980 39.000 -0.754 0.000 0.984 473 F HN -0.046 nan 8.300 nan 0.000 0.472 474 M N -0.007 119.417 119.600 -0.293 0.000 2.149 474 M HA -0.240 4.240 4.480 0.000 0.000 0.261 474 M C 1.946 178.050 176.300 -0.327 0.000 1.064 474 M CA 1.924 57.058 55.300 -0.276 0.000 1.102 474 M CB -0.414 32.133 32.600 -0.088 0.000 1.369 474 M HN 0.097 nan 8.290 nan 0.000 0.408 475 K N -1.046 119.149 120.400 -0.341 0.000 2.242 475 K HA 0.085 4.405 4.320 0.000 0.000 0.200 475 K C 0.553 176.899 176.600 -0.423 0.000 1.050 475 K CA 0.445 56.534 56.287 -0.331 0.000 0.981 475 K CB 0.478 32.804 32.500 -0.291 0.000 0.795 475 K HN 0.300 nan 8.250 nan 0.000 0.477 476 C N 1.344 120.257 119.300 -0.645 0.000 3.114 476 C HA 0.212 4.672 4.460 0.000 0.000 0.215 476 C C 1.465 176.212 174.990 -0.405 0.000 1.759 476 C CA -0.957 57.694 59.018 -0.611 0.000 1.455 476 C CB -0.325 26.570 27.740 -1.408 0.000 2.528 476 C HN 0.483 nan 8.230 nan 0.000 0.511 477 Q N 2.065 121.612 119.800 -0.423 0.000 2.152 477 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 477 Q C 2.054 177.989 176.000 -0.109 0.000 0.985 477 Q CA 2.401 57.951 55.803 -0.421 0.000 0.863 477 Q CB 0.138 28.504 28.738 -0.621 0.000 0.904 477 Q HN 0.784 nan 8.270 nan 0.000 0.422 478 S N -0.817 114.831 115.700 -0.088 0.000 2.507 478 S HA -0.114 4.356 4.470 0.000 0.000 0.235 478 S C 0.846 175.377 174.600 -0.115 0.000 0.988 478 S CA 0.579 58.696 58.200 -0.138 0.000 0.944 478 S CB -0.274 62.759 63.200 -0.279 0.000 0.762 478 S HN 0.503 nan 8.310 nan 0.000 0.526 479 Y N 0.833 121.130 120.300 -0.005 0.000 2.457 479 Y HA 0.406 4.956 4.550 -0.000 0.000 0.263 479 Y C 0.974 177.035 175.900 0.267 0.000 1.164 479 Y CA -1.604 56.586 58.100 0.150 0.000 1.274 479 Y CB -0.662 37.953 38.460 0.259 0.000 1.097 479 Y HN 0.278 nan 8.280 nan 0.000 0.523 480 C N 0.821 120.343 119.300 0.371 0.000 2.370 480 C HA 0.487 4.947 4.460 0.000 0.000 0.354 480 C C 0.333 175.401 174.990 0.129 0.000 1.218 480 C CA -0.939 58.288 59.018 0.348 0.000 2.154 480 C CB 0.995 29.045 27.740 0.516 0.000 2.391 480 C HN 0.375 nan 8.230 nan 0.000 0.540 481 E N 3.144 123.297 120.200 -0.078 0.000 2.279 481 E HA 0.359 4.709 4.350 0.000 0.000 0.252 481 E C -2.568 173.740 176.600 -0.486 0.000 0.894 481 E CA -1.346 54.908 56.400 -0.243 0.000 0.785 481 E CB 1.808 31.363 29.700 -0.242 0.000 1.237 481 E HN 0.472 nan 8.360 nan 0.000 0.418 482 P HA 0.181 nan 4.420 nan 0.000 0.276 482 P C -2.466 174.870 177.300 0.060 0.000 1.252 482 P CA -1.716 61.351 63.100 -0.054 0.000 0.802 482 P CB 0.374 32.052 31.700 -0.035 0.000 1.035 483 P HA 0.065 nan 4.420 nan 0.000 0.232 483 P C -0.096 177.468 177.300 0.439 0.000 1.738 483 P CA 0.717 63.969 63.100 0.253 0.000 0.948 483 P CB -0.293 31.482 31.700 0.124 0.000 1.943 484 S N 1.024 116.966 115.700 0.402 0.000 2.651 484 S HA 0.604 5.074 4.470 0.000 0.000 0.279 484 S C -2.087 172.396 174.600 -0.195 0.000 1.148 484 S CA -0.527 57.789 58.200 0.193 0.000 0.837 484 S CB 1.392 64.635 63.200 0.072 0.000 1.138 484 S HN 0.105 nan 8.310 nan 0.000 0.478 485 Y N 2.051 121.968 120.300 -0.638 0.000 2.346 485 Y HA 0.629 5.179 4.550 -0.000 0.000 0.332 485 Y C -0.686 175.052 175.900 -0.269 0.000 0.985 485 Y CA -0.972 56.775 58.100 -0.588 0.000 1.112 485 Y CB 1.155 38.948 38.460 -1.111 0.000 1.170 485 Y HN 0.728 nan 8.280 nan 0.000 0.447 486 R N 8.520 128.862 120.500 -0.263 0.000 2.402 486 R HA 0.431 4.771 4.340 0.000 0.000 0.290 486 R C -2.880 173.211 176.300 -0.349 0.000 1.321 486 R CA -1.937 53.961 56.100 -0.338 0.000 1.283 486 R CB 0.760 30.894 30.300 -0.277 0.000 1.111 486 R HN 0.427 nan 8.270 nan 0.000 0.578 487 P HA 0.103 nan 4.420 nan 0.000 0.274 487 P C -0.357 176.848 177.300 -0.158 0.000 1.246 487 P CA -0.400 62.506 63.100 -0.322 0.000 0.795 487 P CB 0.866 32.314 31.700 -0.420 0.000 1.006 488 M N 0.825 120.380 119.600 -0.074 0.000 2.228 488 M HA 0.199 4.679 4.480 0.000 0.000 0.326 488 M C 1.030 177.110 176.300 -0.368 0.000 1.122 488 M CA -0.139 55.072 55.300 -0.147 0.000 1.161 488 M CB -0.692 31.785 32.600 -0.204 0.000 1.437 488 M HN 0.384 nan 8.290 nan 0.000 0.465 489 H N 1.141 120.003 119.070 -0.347 0.000 2.547 489 H HA 0.342 4.898 4.556 0.000 0.000 0.362 489 H C -0.518 174.476 175.328 -0.556 0.000 1.181 489 H CA -0.003 55.863 56.048 -0.303 0.000 1.376 489 H CB 0.887 30.556 29.762 -0.154 0.000 1.488 489 H HN 0.487 nan 8.280 nan 0.000 0.583 490 H N 0.340 119.491 119.070 0.135 0.000 2.865 490 H HA 0.135 4.691 4.556 0.000 0.000 0.372 490 H C -0.221 175.166 175.328 0.098 0.000 1.173 490 H CA -0.784 55.322 56.048 0.096 0.000 1.147 490 H CB 1.846 31.654 29.762 0.078 0.000 1.805 490 H HN 0.549 nan 8.280 nan 0.000 0.553 491 E N 2.220 122.540 120.200 0.199 0.000 2.257 491 E HA -0.010 4.340 4.350 0.000 0.000 0.278 491 E C 0.525 177.187 176.600 0.104 0.000 1.049 491 E CA -0.074 56.434 56.400 0.179 0.000 0.876 491 E CB 0.792 30.631 29.700 0.232 0.000 1.035 491 E HN 0.627 nan 8.360 nan 0.000 0.419 492 D N 2.607 123.089 120.400 0.137 0.000 2.347 492 D HA -0.112 4.528 4.640 0.000 0.000 0.213 492 D C 0.795 177.149 176.300 0.090 0.000 0.985 492 D CA -0.133 53.922 54.000 0.091 0.000 0.879 492 D CB -0.294 40.565 40.800 0.098 0.000 0.919 492 D HN 0.335 nan 8.370 nan 0.000 0.526 493 F N 1.352 121.324 119.950 0.037 0.000 2.471 493 F HA 0.409 4.936 4.527 0.000 0.000 0.365 493 F C 0.487 176.304 175.800 0.029 0.000 1.095 493 F CA -0.463 57.553 58.000 0.027 0.000 1.174 493 F CB 0.943 39.956 39.000 0.021 0.000 1.105 493 F HN -0.356 nan 8.300 nan 0.000 0.535 494 K N 5.088 125.408 120.400 -0.132 0.000 3.171 494 K HA 0.028 4.348 4.320 0.000 0.000 0.146 494 K C -0.965 175.621 176.600 -0.023 0.000 1.007 494 K CA 0.061 56.230 56.287 -0.196 0.000 1.059 494 K CB 0.349 32.729 32.500 -0.200 0.000 0.669 494 K HN 0.984 nan 8.250 nan 0.000 0.379 495 E N 0.000 120.243 120.200 0.072 0.000 2.725 495 E HA 0.000 4.350 4.350 0.000 0.000 0.291 495 E CA 0.000 56.445 56.400 0.076 0.000 0.976 495 E CB 0.000 29.741 29.700 0.068 0.000 0.812 495 E HN 0.000 nan 8.360 nan 0.000 0.440