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 2nrr_1_A DATA FIRST_RESID 344 DATA SEQUENCE MEALEELMKL LNMKDFPYRI EGIDISHLXX XYTVASLVVF EDGFPKKGDY DATA SEQUENCE RRYKIXXXXX DDYESIRTVV KRRYSKHPLP NLLFVDGGIG QVNAAIEALK DATA SEQUENCE EIGKDCPVVG LAXXXXTVVF ENREIHLPHD HPVLRLLVQI RDETHRFAVS DATA SEQUENCE Y 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 344 M HA 0.000 nan 4.480 nan 0.000 0.227 344 M C 0.000 176.292 176.300 -0.013 0.000 1.140 344 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 344 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 345 E N 1.665 121.870 120.200 0.008 0.000 2.266 345 E HA 0.670 5.021 4.350 0.000 0.000 0.277 345 E C 0.405 176.987 176.600 -0.030 0.000 1.018 345 E CA 0.520 56.921 56.400 0.001 0.000 0.840 345 E CB 1.746 31.478 29.700 0.053 0.000 1.082 345 E HN 0.673 nan 8.360 nan 0.000 0.395 346 A N 4.710 127.487 122.820 -0.071 0.000 1.940 346 A HA -0.170 4.150 4.320 0.000 0.000 0.219 346 A C 1.897 179.396 177.584 -0.141 0.000 1.176 346 A CA 1.580 53.553 52.037 -0.106 0.000 0.631 346 A CB -0.776 18.145 19.000 -0.132 0.000 0.814 346 A HN 0.777 nan 8.150 nan 0.000 0.446 347 L N -1.128 119.997 121.223 -0.164 0.000 2.046 347 L HA -0.199 4.141 4.340 0.000 0.000 0.208 347 L C 2.646 179.307 176.870 -0.347 0.000 1.077 347 L CA 1.767 56.412 54.840 -0.324 0.000 0.747 347 L CB -0.442 41.374 42.059 -0.405 0.000 0.896 347 L HN 0.490 nan 8.230 nan 0.000 0.432 348 E N 0.671 120.823 120.200 -0.080 0.000 2.106 348 E HA -0.221 4.129 4.350 0.000 0.000 0.192 348 E C 1.955 178.538 176.600 -0.028 0.000 0.984 348 E CA 1.344 57.773 56.400 0.048 0.000 0.806 348 E CB 0.056 29.864 29.700 0.181 0.000 0.750 348 E HN 0.426 nan 8.360 nan 0.000 0.458 349 E N -0.192 119.981 120.200 -0.045 0.000 2.110 349 E HA -0.170 4.180 4.350 0.000 0.000 0.193 349 E C 2.022 178.584 176.600 -0.063 0.000 0.988 349 E CA 1.029 57.408 56.400 -0.036 0.000 0.804 349 E CB -0.197 29.483 29.700 -0.033 0.000 0.745 349 E HN 0.231 nan 8.360 nan 0.000 0.458 350 L N 0.837 121.985 121.223 -0.125 0.000 2.017 350 L HA -0.154 4.186 4.340 0.000 0.000 0.208 350 L C 2.256 179.013 176.870 -0.188 0.000 1.073 350 L CA 1.714 56.449 54.840 -0.175 0.000 0.745 350 L CB -0.386 41.537 42.059 -0.227 0.000 0.894 350 L HN 0.173 nan 8.230 nan 0.000 0.432 351 M N -0.808 118.680 119.600 -0.187 0.000 2.106 351 M HA -0.307 4.174 4.480 0.000 0.000 0.259 351 M C 2.197 178.451 176.300 -0.078 0.000 1.068 351 M CA 2.054 57.272 55.300 -0.135 0.000 1.100 351 M CB -0.125 32.417 32.600 -0.097 0.000 1.351 351 M HN 0.260 nan 8.290 nan 0.000 0.404 352 K N -0.109 120.259 120.400 -0.053 0.000 2.062 352 K HA -0.144 4.176 4.320 0.000 0.000 0.205 352 K C 1.864 178.437 176.600 -0.045 0.000 1.051 352 K CA 1.196 57.468 56.287 -0.025 0.000 0.941 352 K CB -0.330 32.169 32.500 -0.003 0.000 0.719 352 K HN 0.268 nan 8.250 nan 0.000 0.440 353 L N 1.207 122.384 121.223 -0.078 0.000 2.046 353 L HA -0.126 4.214 4.340 0.000 0.000 0.208 353 L C 1.621 178.393 176.870 -0.163 0.000 1.077 353 L CA 1.648 56.423 54.840 -0.109 0.000 0.747 353 L CB -0.097 41.873 42.059 -0.149 0.000 0.896 353 L HN 0.119 nan 8.230 nan 0.000 0.432 354 L N -0.650 120.419 121.223 -0.257 0.000 2.591 354 L HA 0.115 4.455 4.340 0.000 0.000 0.228 354 L C 0.312 177.148 176.870 -0.057 0.000 1.133 354 L CA 0.188 54.777 54.840 -0.418 0.000 0.880 354 L CB -0.730 40.871 42.059 -0.764 0.000 1.033 354 L HN 0.401 nan 8.230 nan 0.000 0.450 355 N N 0.091 118.780 118.700 -0.017 0.000 2.727 355 N HA -0.201 4.539 4.740 0.000 0.000 0.249 355 N C -0.090 175.454 175.510 0.058 0.000 1.048 355 N CA 0.213 53.288 53.050 0.042 0.000 0.714 355 N CB -0.974 37.560 38.487 0.078 0.000 0.959 355 N HN 0.355 nan 8.380 nan 0.000 0.544 356 M N 0.288 119.902 119.600 0.023 0.000 2.243 356 M HA 0.037 4.517 4.480 0.000 0.000 0.341 356 M C 1.729 178.057 176.300 0.046 0.000 1.130 356 M CA 0.354 55.677 55.300 0.038 0.000 1.162 356 M CB 0.878 33.476 32.600 -0.003 0.000 1.497 356 M HN 0.160 nan 8.290 nan 0.000 0.456 357 K N 1.048 121.480 120.400 0.052 0.000 2.167 357 K HA -0.039 4.282 4.320 0.000 0.000 0.203 357 K C -0.316 176.322 176.600 0.065 0.000 1.052 357 K CA 1.090 57.407 56.287 0.051 0.000 0.956 357 K CB 0.464 32.989 32.500 0.042 0.000 0.735 357 K HN 0.596 nan 8.250 nan 0.000 0.451 358 D N -0.779 119.665 120.400 0.073 0.000 2.340 358 D HA 0.109 4.749 4.640 0.000 0.000 0.240 358 D C -1.070 175.319 176.300 0.149 0.000 1.001 358 D CA -0.653 53.413 54.000 0.110 0.000 0.888 358 D CB 1.024 41.880 40.800 0.094 0.000 1.310 358 D HN -0.036 nan 8.370 nan 0.000 0.474 359 F N 2.796 122.771 119.950 0.042 0.000 2.518 359 F HA 0.205 4.732 4.527 -0.000 0.000 0.359 359 F C -1.571 174.276 175.800 0.078 0.000 1.118 359 F CA -1.537 56.496 58.000 0.054 0.000 1.287 359 F CB 0.873 39.917 39.000 0.074 0.000 1.132 359 F HN 0.056 nan 8.300 nan 0.000 0.587 360 P HA -0.012 nan 4.420 nan 0.000 0.220 360 P C -0.026 177.211 177.300 -0.105 0.000 1.806 360 P CA 0.390 63.353 63.100 -0.228 0.000 0.976 360 P CB -0.511 30.994 31.700 -0.325 0.000 1.952 361 Y N 2.224 122.590 120.300 0.110 0.000 2.163 361 Y HA -0.043 4.507 4.550 0.001 0.000 0.288 361 Y C 1.230 177.216 175.900 0.143 0.000 1.136 361 Y CA 1.121 59.365 58.100 0.240 0.000 1.147 361 Y CB 0.370 39.009 38.460 0.298 0.000 0.987 361 Y HN -0.006 nan 8.280 nan 0.000 0.509 362 R N 1.317 121.969 120.500 0.254 0.000 2.310 362 R HA 0.466 4.806 4.340 0.000 0.000 0.324 362 R C -1.813 174.554 176.300 0.113 0.000 0.955 362 R CA -0.364 55.840 56.100 0.175 0.000 0.830 362 R CB 0.466 30.910 30.300 0.240 0.000 1.154 362 R HN 0.199 nan 8.270 nan 0.000 0.458 363 I N 3.387 124.018 120.570 0.101 0.000 2.433 363 I HA 0.311 4.481 4.170 0.000 0.000 0.292 363 I C -0.266 175.945 176.117 0.157 0.000 1.001 363 I CA -0.695 60.658 61.300 0.088 0.000 1.119 363 I CB 2.146 40.142 38.000 -0.007 0.000 1.289 363 I HN 0.506 nan 8.210 nan 0.000 0.438 364 E N 3.824 124.118 120.200 0.156 0.000 2.195 364 E HA 0.635 4.986 4.350 0.000 0.000 0.271 364 E C -0.345 176.374 176.600 0.198 0.000 0.923 364 E CA -0.745 55.758 56.400 0.173 0.000 0.790 364 E CB 2.483 32.301 29.700 0.198 0.000 1.155 364 E HN 0.768 nan 8.360 nan 0.000 0.402 365 G N 2.120 111.034 108.800 0.191 0.000 2.530 365 G HA2 0.608 4.569 3.960 0.000 0.000 0.316 365 G HA3 0.608 4.569 3.960 0.000 0.000 0.316 365 G C -1.246 173.780 174.900 0.210 0.000 1.298 365 G CA -0.469 44.799 45.100 0.281 0.000 0.948 365 G HN 0.482 nan 8.290 nan 0.000 0.486 366 I N 1.148 121.844 120.570 0.210 0.000 2.545 366 I HA 0.592 4.762 4.170 0.000 0.000 0.292 366 I C -1.693 174.497 176.117 0.122 0.000 1.040 366 I CA -0.927 60.455 61.300 0.136 0.000 1.068 366 I CB 2.481 40.533 38.000 0.087 0.000 1.251 366 I HN 0.486 nan 8.210 nan 0.000 0.424 367 D N 7.116 127.582 120.400 0.111 0.000 2.646 367 D HA 0.450 5.090 4.640 0.000 0.000 0.245 367 D C -1.316 175.004 176.300 0.033 0.000 1.099 367 D CA -0.439 53.613 54.000 0.088 0.000 0.849 367 D CB 1.600 42.484 40.800 0.139 0.000 1.448 367 D HN 0.246 nan 8.370 nan 0.000 0.489 368 I N 3.102 123.669 120.570 -0.006 0.000 2.336 368 I HA 0.369 4.540 4.170 0.000 0.000 0.292 368 I C 0.156 176.192 176.117 -0.136 0.000 0.991 368 I CA -0.532 60.725 61.300 -0.072 0.000 1.227 368 I CB 0.552 38.498 38.000 -0.091 0.000 1.366 368 I HN 0.515 nan 8.210 nan 0.000 0.466 369 S N 5.035 120.640 115.700 -0.158 0.000 2.599 369 S HA 0.548 5.019 4.470 0.000 0.000 0.287 369 S C 0.272 174.761 174.600 -0.184 0.000 1.105 369 S CA -0.597 57.511 58.200 -0.154 0.000 0.899 369 S CB 2.459 65.642 63.200 -0.028 0.000 1.100 369 S HN 0.559 nan 8.310 nan 0.000 0.482 370 H N 0.145 119.239 119.070 0.040 0.000 2.516 370 H HA 0.501 5.057 4.556 0.000 0.000 0.284 370 H C -0.107 175.244 175.328 0.038 0.000 0.999 370 H CA 0.632 56.700 56.048 0.033 0.000 1.303 370 H CB 0.208 29.983 29.762 0.021 0.000 1.452 370 H HN 0.365 nan 8.280 nan 0.000 0.530 376 T N 2.360 116.980 114.554 0.109 0.000 2.859 376 T HA 0.681 5.031 4.350 0.000 0.000 0.281 376 T C -0.611 174.119 174.700 0.051 0.000 1.005 376 T CA -0.517 61.638 62.100 0.091 0.000 1.025 376 T CB 1.335 70.250 68.868 0.078 0.000 0.977 376 T HN 1.079 nan 8.240 nan 0.000 0.458 377 V N 2.090 122.012 119.914 0.012 0.000 2.540 377 V HA 0.746 4.866 4.120 0.000 0.000 0.302 377 V C -0.092 175.977 176.094 -0.042 0.000 1.035 377 V CA -1.088 61.195 62.300 -0.027 0.000 0.873 377 V CB 1.608 33.388 31.823 -0.072 0.000 0.992 377 V HN 1.065 nan 8.190 nan 0.000 0.428 378 A N 3.347 126.168 122.820 0.001 0.000 2.260 378 A HA 0.772 5.092 4.320 0.000 0.000 0.314 378 A C 0.076 177.696 177.584 0.060 0.000 1.257 378 A CA -0.318 51.743 52.037 0.039 0.000 0.871 378 A CB 0.718 19.761 19.000 0.072 0.000 1.166 378 A HN 0.719 nan 8.150 nan 0.000 0.522 379 S N 1.678 117.398 115.700 0.034 0.000 2.451 379 S HA 0.611 5.081 4.470 0.000 0.000 0.301 379 S C -0.677 174.039 174.600 0.194 0.000 1.116 379 S CA -0.365 57.876 58.200 0.067 0.000 1.093 379 S CB 1.053 64.197 63.200 -0.092 0.000 1.017 379 S HN 0.701 nan 8.310 nan 0.000 0.482 380 L N 4.977 126.347 121.223 0.245 0.000 2.376 380 L HA 0.745 5.085 4.340 0.000 0.000 0.275 380 L C -0.607 176.150 176.870 -0.187 0.000 0.987 380 L CA -0.693 54.208 54.840 0.101 0.000 0.828 380 L CB 1.265 43.419 42.059 0.159 0.000 1.249 380 L HN 0.543 nan 8.230 nan 0.000 0.409 381 V N 2.891 122.594 119.914 -0.350 0.000 2.975 381 V HA 0.801 4.922 4.120 0.000 0.000 0.318 381 V C -0.777 175.117 176.094 -0.334 0.000 1.077 381 V CA -0.566 61.180 62.300 -0.924 0.000 1.000 381 V CB 1.928 33.221 31.823 -0.883 0.000 1.066 381 V HN 0.479 nan 8.190 nan 0.000 0.452 382 V N 2.588 122.341 119.914 -0.268 0.000 2.577 382 V HA 0.554 4.674 4.120 0.000 0.000 0.303 382 V C -0.989 175.088 176.094 -0.028 0.000 1.042 382 V CA -0.186 62.130 62.300 0.027 0.000 0.872 382 V CB 1.527 33.399 31.823 0.081 0.000 0.998 382 V HN 0.817 nan 8.190 nan 0.000 0.423 383 F N 2.437 122.395 119.950 0.014 0.000 2.458 383 F HA 0.578 5.105 4.527 0.000 0.000 0.336 383 F C 0.295 176.068 175.800 -0.045 0.000 1.114 383 F CA -0.373 57.622 58.000 -0.009 0.000 0.987 383 F CB 1.869 40.824 39.000 -0.075 0.000 1.130 383 F HN 0.497 nan 8.300 nan 0.000 0.458 384 E N 2.776 123.017 120.200 0.068 0.000 2.185 384 E HA 0.176 4.527 4.350 0.000 0.000 0.261 384 E C -0.848 175.616 176.600 -0.227 0.000 0.879 384 E CA -0.451 55.873 56.400 -0.127 0.000 0.756 384 E CB 0.977 30.669 29.700 -0.015 0.000 1.152 384 E HN 0.660 nan 8.360 nan 0.000 0.416 385 D N 3.651 123.693 120.400 -0.596 0.000 2.751 385 D HA -0.214 4.427 4.640 0.000 0.000 0.233 385 D C 0.641 176.830 176.300 -0.186 0.000 1.149 385 D CA 2.076 55.870 54.000 -0.343 0.000 0.682 385 D CB -1.167 39.523 40.800 -0.185 0.000 1.068 385 D HN 0.976 nan 8.370 nan 0.000 0.429 386 G N -1.860 106.833 108.800 -0.178 0.000 2.175 386 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 386 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 386 G C 0.200 174.982 174.900 -0.196 0.000 0.982 386 G CA 0.170 45.118 45.100 -0.253 0.000 0.641 386 G HN 0.397 nan 8.290 nan 0.000 0.527 387 F N 1.447 121.479 119.950 0.137 0.000 2.469 387 F HA 0.586 5.113 4.527 0.000 0.000 0.332 387 F C -2.006 173.702 175.800 -0.154 0.000 1.103 387 F CA -2.749 55.278 58.000 0.046 0.000 0.979 387 F CB 1.849 40.835 39.000 -0.024 0.000 1.137 387 F HN -0.212 nan 8.300 nan 0.000 0.463 388 P HA 0.030 nan 4.420 nan 0.000 0.265 388 P C -0.812 176.361 177.300 -0.212 0.000 1.193 388 P CA -0.143 62.653 63.100 -0.506 0.000 0.765 388 P CB 0.470 31.918 31.700 -0.421 0.000 0.823 389 K N 3.655 123.960 120.400 -0.160 0.000 2.484 389 K HA 0.168 4.488 4.320 0.000 0.000 0.226 389 K C 0.774 177.202 176.600 -0.287 0.000 1.031 389 K CA -0.354 55.848 56.287 -0.141 0.000 1.026 389 K CB 0.956 33.435 32.500 -0.036 0.000 1.412 389 K HN 0.344 nan 8.250 nan 0.000 0.492 390 K N 0.157 120.219 120.400 -0.564 0.000 2.209 390 K HA -0.091 4.230 4.320 0.000 0.000 0.204 390 K C 1.788 178.050 176.600 -0.563 0.000 1.048 390 K CA 1.309 56.970 56.287 -1.043 0.000 0.940 390 K CB 0.109 32.127 32.500 -0.803 0.000 0.729 390 K HN 0.582 nan 8.250 nan 0.000 0.451 391 G N 1.251 109.879 108.800 -0.286 0.000 2.479 391 G HA2 -0.219 3.742 3.960 0.000 0.000 0.220 391 G HA3 -0.219 3.742 3.960 0.000 0.000 0.220 391 G C 0.712 175.559 174.900 -0.089 0.000 1.115 391 G CA 0.913 45.921 45.100 -0.153 0.000 0.757 391 G HN 0.220 nan 8.290 nan 0.000 0.560 392 D N -1.441 118.925 120.400 -0.056 0.000 2.369 392 D HA 0.173 4.813 4.640 0.000 0.000 0.211 392 D C 0.041 176.396 176.300 0.091 0.000 1.077 392 D CA -0.495 53.516 54.000 0.018 0.000 0.842 392 D CB 0.169 40.994 40.800 0.040 0.000 0.947 392 D HN 0.152 nan 8.370 nan 0.000 0.509 393 Y N 0.934 121.107 120.300 -0.210 0.000 2.457 393 Y HA 0.413 4.963 4.550 0.000 0.000 0.341 393 Y C 1.051 176.874 175.900 -0.128 0.000 1.240 393 Y CA -0.201 57.728 58.100 -0.284 0.000 1.437 393 Y CB 0.375 38.418 38.460 -0.694 0.000 1.328 393 Y HN -0.258 nan 8.280 nan 0.000 0.588 394 R N 1.262 121.823 120.500 0.103 0.000 2.698 394 R HA 0.508 4.848 4.340 0.000 0.000 0.275 394 R C -1.537 174.792 176.300 0.048 0.000 1.001 394 R CA -0.877 55.210 56.100 -0.021 0.000 0.896 394 R CB 1.446 31.633 30.300 -0.189 0.000 1.218 394 R HN 0.719 nan 8.270 nan 0.000 0.462 395 R N 2.735 123.129 120.500 -0.177 0.000 2.599 395 R HA 0.421 4.761 4.340 0.000 0.000 0.295 395 R C -1.083 174.970 176.300 -0.410 0.000 0.963 395 R CA -0.793 55.154 56.100 -0.256 0.000 0.883 395 R CB 1.965 32.008 30.300 -0.428 0.000 1.171 395 R HN 0.529 nan 8.270 nan 0.000 0.450 396 Y N 1.301 121.534 120.300 -0.111 0.000 2.341 396 Y HA 0.335 4.886 4.550 0.000 0.000 0.338 396 Y C 0.261 176.111 175.900 -0.082 0.000 0.965 396 Y CA -0.709 57.347 58.100 -0.073 0.000 1.108 396 Y CB 1.757 40.188 38.460 -0.050 0.000 1.180 396 Y HN 0.160 nan 8.280 nan 0.000 0.458 397 K N 4.511 124.957 120.400 0.077 0.000 2.183 397 K HA 0.652 4.972 4.320 0.000 0.000 0.274 397 K C -0.884 175.767 176.600 0.085 0.000 1.009 397 K CA -0.262 56.064 56.287 0.065 0.000 0.888 397 K CB 1.262 33.800 32.500 0.064 0.000 1.078 397 K HN 0.587 nan 8.250 nan 0.000 0.459 405 D N 0.384 120.765 120.400 -0.031 0.000 2.178 405 D HA -0.137 4.503 4.640 0.000 0.000 0.201 405 D C 1.596 177.956 176.300 0.099 0.000 0.980 405 D CA 0.998 54.991 54.000 -0.011 0.000 0.842 405 D CB 0.099 40.871 40.800 -0.045 0.000 0.948 405 D HN 0.469 nan 8.370 nan 0.000 0.472 406 Y N 1.162 121.467 120.300 0.008 0.000 2.181 406 Y HA -0.076 4.474 4.550 0.001 0.000 0.288 406 Y C 2.436 178.333 175.900 -0.005 0.000 1.146 406 Y CA 0.456 58.553 58.100 -0.004 0.000 1.164 406 Y CB -0.895 37.563 38.460 -0.002 0.000 0.982 406 Y HN 0.116 nan 8.280 nan 0.000 0.515 407 E N -0.117 120.181 120.200 0.163 0.000 2.106 407 E HA -0.153 4.198 4.350 0.000 0.000 0.192 407 E C 2.181 178.814 176.600 0.055 0.000 0.984 407 E CA 1.367 57.821 56.400 0.089 0.000 0.806 407 E CB 0.035 29.774 29.700 0.064 0.000 0.750 407 E HN 0.328 nan 8.360 nan 0.000 0.458 408 S N 0.555 116.286 115.700 0.051 0.000 2.356 408 S HA -0.150 4.321 4.470 0.000 0.000 0.223 408 S C 1.945 176.546 174.600 0.002 0.000 1.032 408 S CA 1.138 59.351 58.200 0.021 0.000 1.005 408 S CB -0.219 62.989 63.200 0.013 0.000 0.867 408 S HN 0.285 nan 8.310 nan 0.000 0.449 409 I N 1.213 121.799 120.570 0.027 0.000 2.226 409 I HA -0.205 3.965 4.170 0.000 0.000 0.245 409 I C 2.668 178.780 176.117 -0.009 0.000 1.100 409 I CA 1.202 62.507 61.300 0.008 0.000 1.374 409 I CB -0.246 37.778 38.000 0.039 0.000 1.057 409 I HN 0.174 nan 8.210 nan 0.000 0.413 410 R N -0.106 120.401 120.500 0.011 0.000 2.091 410 R HA -0.142 4.198 4.340 0.000 0.000 0.238 410 R C 2.316 178.602 176.300 -0.022 0.000 1.136 410 R CA 2.004 58.104 56.100 0.000 0.000 0.959 410 R CB -0.680 29.629 30.300 0.015 0.000 0.856 410 R HN 0.331 nan 8.270 nan 0.000 0.437 411 T N 0.558 115.096 114.554 -0.028 0.000 2.708 411 T HA -0.090 4.260 4.350 0.000 0.000 0.266 411 T C 1.978 176.605 174.700 -0.122 0.000 1.037 411 T CA 1.339 63.409 62.100 -0.050 0.000 1.146 411 T CB -0.117 68.734 68.868 -0.030 0.000 0.865 411 T HN -0.005 nan 8.240 nan 0.000 0.435 412 V N 1.177 120.986 119.914 -0.175 0.000 2.358 412 V HA -0.128 3.992 4.120 0.000 0.000 0.246 412 V C 2.658 178.530 176.094 -0.369 0.000 1.047 412 V CA 1.195 63.265 62.300 -0.383 0.000 1.035 412 V CB -0.697 30.888 31.823 -0.397 0.000 0.658 412 V HN 0.297 nan 8.190 nan 0.000 0.452 413 V N -0.087 119.722 119.914 -0.175 0.000 2.287 413 V HA -0.297 3.823 4.120 0.000 0.000 0.248 413 V C 2.451 178.526 176.094 -0.031 0.000 1.053 413 V CA 2.158 64.425 62.300 -0.055 0.000 1.027 413 V CB -0.686 31.187 31.823 0.083 0.000 0.646 413 V HN 0.548 nan 8.190 nan 0.000 0.447 414 K N -0.420 119.959 120.400 -0.035 0.000 2.103 414 K HA -0.153 4.167 4.320 0.000 0.000 0.204 414 K C 2.378 178.950 176.600 -0.047 0.000 1.052 414 K CA 1.240 57.523 56.287 -0.007 0.000 0.945 414 K CB -0.228 32.270 32.500 -0.003 0.000 0.722 414 K HN 0.311 nan 8.250 nan 0.000 0.443 415 R N 1.532 121.965 120.500 -0.112 0.000 2.083 415 R HA -0.161 4.179 4.340 0.000 0.000 0.237 415 R C 2.406 178.644 176.300 -0.103 0.000 1.137 415 R CA 1.647 57.688 56.100 -0.099 0.000 0.951 415 R CB -0.081 30.136 30.300 -0.139 0.000 0.851 415 R HN 0.052 nan 8.270 nan 0.000 0.434 416 R N -0.822 119.516 120.500 -0.271 0.000 2.062 416 R HA -0.145 4.195 4.340 0.000 0.000 0.231 416 R C 1.598 177.791 176.300 -0.178 0.000 1.136 416 R CA 1.706 57.648 56.100 -0.264 0.000 0.948 416 R CB -0.258 29.636 30.300 -0.677 0.000 0.845 416 R HN 0.292 nan 8.270 nan 0.000 0.430 417 Y N 0.134 120.474 120.300 0.068 0.000 2.546 417 Y HA 0.168 4.719 4.550 0.000 0.000 0.287 417 Y C 2.070 177.993 175.900 0.039 0.000 1.158 417 Y CA 0.274 58.416 58.100 0.071 0.000 1.307 417 Y CB 0.303 38.791 38.460 0.046 0.000 1.036 417 Y HN 0.058 nan 8.280 nan 0.000 0.532 418 S N -0.540 115.219 115.700 0.099 0.000 2.522 418 S HA -0.027 4.443 4.470 0.000 0.000 0.227 418 S C 1.632 176.233 174.600 0.001 0.000 0.986 418 S CA 0.769 58.998 58.200 0.048 0.000 0.929 418 S CB 0.015 63.230 63.200 0.024 0.000 0.769 418 S HN 0.454 nan 8.310 nan 0.000 0.529 419 K N -0.399 119.978 120.400 -0.038 0.000 2.435 419 K HA 0.215 4.535 4.320 0.000 0.000 0.199 419 K C -0.145 176.201 176.600 -0.424 0.000 1.153 419 K CA 0.260 56.405 56.287 -0.237 0.000 0.974 419 K CB 0.569 32.880 32.500 -0.315 0.000 0.997 419 K HN 0.271 nan 8.250 nan 0.000 0.547 420 H N 0.037 119.171 119.070 0.106 0.000 2.895 420 H HA 0.312 4.869 4.556 0.001 0.000 0.373 420 H C -2.680 172.779 175.328 0.218 0.000 1.174 420 H CA -2.342 53.791 56.048 0.142 0.000 1.144 420 H CB 1.680 31.522 29.762 0.134 0.000 1.793 420 H HN -0.186 nan 8.280 nan 0.000 0.551 421 P HA 0.053 nan 4.420 nan 0.000 0.269 421 P C 0.205 177.654 177.300 0.248 0.000 1.215 421 P CA -0.247 62.985 63.100 0.221 0.000 0.780 421 P CB 0.727 32.523 31.700 0.160 0.000 0.898 422 L N 3.946 125.209 121.223 0.067 0.000 2.483 422 L HA 0.180 4.520 4.340 0.000 0.000 0.276 422 L C -1.356 175.504 176.870 -0.017 0.000 1.213 422 L CA -1.407 53.337 54.840 -0.160 0.000 0.843 422 L CB -0.386 41.545 42.059 -0.214 0.000 1.107 422 L HN 0.357 nan 8.230 nan 0.000 0.487 423 P HA 0.116 nan 4.420 nan 0.000 0.279 423 P C -0.366 176.952 177.300 0.029 0.000 1.282 423 P CA -0.495 62.640 63.100 0.058 0.000 0.788 423 P CB 0.678 32.431 31.700 0.089 0.000 1.139 424 N N -0.939 117.803 118.700 0.070 0.000 2.396 424 N HA 0.003 4.743 4.740 0.000 0.000 0.180 424 N C 0.317 175.843 175.510 0.026 0.000 1.028 424 N CA 0.836 53.919 53.050 0.055 0.000 0.893 424 N CB -0.169 38.372 38.487 0.090 0.000 0.967 424 N HN 0.279 nan 8.380 nan 0.000 0.440 425 L N 0.319 121.557 121.223 0.026 0.000 2.513 425 L HA 0.426 4.767 4.340 0.000 0.000 0.261 425 L C -1.910 174.993 176.870 0.055 0.000 0.945 425 L CA -0.805 54.051 54.840 0.027 0.000 0.848 425 L CB 1.856 43.913 42.059 -0.004 0.000 1.334 425 L HN -0.204 nan 8.230 nan 0.000 0.407 426 L N 4.504 125.765 121.223 0.063 0.000 2.296 426 L HA 0.600 4.941 4.340 0.000 0.000 0.286 426 L C -1.393 175.552 176.870 0.124 0.000 1.023 426 L CA -0.051 54.847 54.840 0.098 0.000 0.812 426 L CB 1.207 43.305 42.059 0.064 0.000 1.223 426 L HN 0.604 nan 8.230 nan 0.000 0.421 427 F N 5.778 125.738 119.950 0.017 0.000 2.420 427 F HA 0.697 5.224 4.527 0.000 0.000 0.342 427 F C -0.839 174.976 175.800 0.025 0.000 1.113 427 F CA -0.484 57.518 58.000 0.003 0.000 1.059 427 F CB 1.326 40.306 39.000 -0.033 0.000 1.128 427 F HN 0.223 nan 8.300 nan 0.000 0.475 428 V N 5.209 124.670 119.914 -0.755 0.000 2.448 428 V HA 0.167 4.287 4.120 0.000 0.000 0.295 428 V C -0.682 174.955 176.094 -0.763 0.000 1.025 428 V CA -0.857 61.149 62.300 -0.490 0.000 0.859 428 V CB 1.537 33.212 31.823 -0.247 0.000 0.988 428 V HN 0.645 nan 8.190 nan 0.000 0.431 429 D N 3.924 124.138 120.400 -0.309 0.000 2.545 429 D HA 0.502 5.142 4.640 0.000 0.000 0.227 429 D C 0.317 176.568 176.300 -0.082 0.000 1.150 429 D CA 0.873 54.820 54.000 -0.088 0.000 1.046 429 D CB 0.014 40.922 40.800 0.179 0.000 1.098 429 D HN 0.846 nan 8.370 nan 0.000 0.502 430 G N -0.003 108.705 108.800 -0.152 0.000 2.349 430 G HA2 0.504 4.464 3.960 0.000 0.000 0.294 430 G HA3 0.504 4.464 3.960 0.000 0.000 0.294 430 G C -0.014 174.837 174.900 -0.081 0.000 1.380 430 G CA -0.324 44.734 45.100 -0.070 0.000 0.811 430 G HN 0.402 nan 8.290 nan 0.000 0.519 431 G N -1.024 107.761 108.800 -0.026 0.000 2.630 431 G HA2 0.472 4.433 3.960 0.000 0.000 0.223 431 G HA3 0.472 4.433 3.960 0.000 0.000 0.223 431 G C 1.123 176.010 174.900 -0.022 0.000 1.434 431 G CA 0.258 45.347 45.100 -0.019 0.000 1.057 431 G HN 0.897 nan 8.290 nan 0.000 0.570 432 I N 0.722 121.285 120.570 -0.012 0.000 2.286 432 I HA 0.001 4.171 4.170 0.000 0.000 0.248 432 I C 2.658 178.743 176.117 -0.054 0.000 1.115 432 I CA 2.059 63.339 61.300 -0.033 0.000 1.392 432 I CB -0.580 37.404 38.000 -0.026 0.000 1.065 432 I HN 0.417 nan 8.210 nan 0.000 0.418 433 G N -0.615 108.184 108.800 -0.002 0.000 2.421 433 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 433 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 433 G C 1.564 176.360 174.900 -0.174 0.000 1.171 433 G CA 0.732 45.801 45.100 -0.051 0.000 0.775 433 G HN 0.502 nan 8.290 nan 0.000 0.543 434 Q N -0.285 119.541 119.800 0.043 0.000 2.083 434 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 434 Q C 2.895 178.846 176.000 -0.080 0.000 0.969 434 Q CA 1.075 56.893 55.803 0.024 0.000 0.838 434 Q CB -0.213 28.564 28.738 0.064 0.000 0.900 434 Q HN 0.374 nan 8.270 nan 0.000 0.436 435 V N 1.952 121.809 119.914 -0.095 0.000 2.287 435 V HA -0.278 3.842 4.120 0.000 0.000 0.248 435 V C 1.701 177.724 176.094 -0.119 0.000 1.053 435 V CA 1.915 64.151 62.300 -0.106 0.000 1.027 435 V CB -0.556 31.210 31.823 -0.095 0.000 0.646 435 V HN 0.377 nan 8.190 nan 0.000 0.447 436 N N 0.202 118.811 118.700 -0.151 0.000 2.244 436 N HA -0.054 4.687 4.740 0.000 0.000 0.183 436 N C 1.797 177.188 175.510 -0.199 0.000 1.016 436 N CA 1.410 54.357 53.050 -0.171 0.000 0.866 436 N CB -0.469 37.911 38.487 -0.179 0.000 0.980 436 N HN 0.494 nan 8.380 nan 0.000 0.430 437 A N 0.722 123.383 122.820 -0.265 0.000 1.902 437 A HA 0.035 4.355 4.320 0.000 0.000 0.217 437 A C 2.309 179.828 177.584 -0.108 0.000 1.181 437 A CA 1.810 53.708 52.037 -0.232 0.000 0.623 437 A CB -0.771 18.070 19.000 -0.265 0.000 0.818 437 A HN 0.295 nan 8.150 nan 0.000 0.443 438 A N -0.067 122.704 122.820 -0.081 0.000 1.898 438 A HA -0.036 4.284 4.320 0.000 0.000 0.216 438 A C 2.111 179.671 177.584 -0.041 0.000 1.181 438 A CA 1.405 53.420 52.037 -0.037 0.000 0.620 438 A CB -0.583 18.403 19.000 -0.024 0.000 0.819 438 A HN 0.481 nan 8.150 nan 0.000 0.442 439 I N -0.336 120.193 120.570 -0.068 0.000 2.163 439 I HA -0.237 3.933 4.170 0.000 0.000 0.243 439 I C 2.501 178.579 176.117 -0.064 0.000 1.085 439 I CA 1.329 62.586 61.300 -0.071 0.000 1.347 439 I CB -0.335 37.607 38.000 -0.096 0.000 1.044 439 I HN 0.283 nan 8.210 nan 0.000 0.408 440 E N 0.902 121.057 120.200 -0.075 0.000 2.077 440 E HA -0.196 4.155 4.350 0.000 0.000 0.193 440 E C 2.329 178.905 176.600 -0.040 0.000 0.989 440 E CA 1.480 57.842 56.400 -0.063 0.000 0.800 440 E CB -0.378 29.274 29.700 -0.080 0.000 0.746 440 E HN 0.498 nan 8.360 nan 0.000 0.452 441 A N 1.139 123.940 122.820 -0.031 0.000 1.883 441 A HA -0.162 4.158 4.320 0.000 0.000 0.217 441 A C 2.431 180.018 177.584 0.006 0.000 1.186 441 A CA 1.275 53.308 52.037 -0.007 0.000 0.624 441 A CB -0.777 18.225 19.000 0.003 0.000 0.822 441 A HN 0.197 nan 8.150 nan 0.000 0.444 442 L N -0.764 120.461 121.223 0.003 0.000 2.017 442 L HA -0.215 4.125 4.340 0.000 0.000 0.208 442 L C 2.620 179.482 176.870 -0.012 0.000 1.073 442 L CA 1.808 56.648 54.840 0.000 0.000 0.745 442 L CB -0.426 41.616 42.059 -0.028 0.000 0.894 442 L HN 0.350 nan 8.230 nan 0.000 0.432 443 K N -0.008 120.377 120.400 -0.024 0.000 2.097 443 K HA -0.198 4.122 4.320 0.000 0.000 0.206 443 K C 1.955 178.546 176.600 -0.016 0.000 1.049 443 K CA 1.404 57.676 56.287 -0.025 0.000 0.933 443 K CB -0.121 32.357 32.500 -0.035 0.000 0.717 443 K HN 0.369 nan 8.250 nan 0.000 0.442 444 E N 0.661 120.854 120.200 -0.013 0.000 2.204 444 E HA -0.155 4.195 4.350 0.000 0.000 0.195 444 E C 1.594 178.195 176.600 0.001 0.000 0.990 444 E CA 1.022 57.418 56.400 -0.007 0.000 0.821 444 E CB -0.069 29.627 29.700 -0.006 0.000 0.750 444 E HN 0.489 nan 8.360 nan 0.000 0.477 445 I N -4.174 116.401 120.570 0.007 0.000 3.941 445 I HA 0.416 4.586 4.170 0.000 0.000 0.335 445 I C 0.900 177.023 176.117 0.011 0.000 1.402 445 I CA 0.109 61.417 61.300 0.014 0.000 1.112 445 I CB 0.410 38.427 38.000 0.029 0.000 1.043 445 I HN 0.019 nan 8.210 nan 0.000 0.395 446 G N 1.855 110.656 108.800 0.001 0.000 2.176 446 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 446 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 446 G C -0.061 174.836 174.900 -0.005 0.000 1.024 446 G CA 0.017 45.115 45.100 -0.003 0.000 0.755 446 G HN 0.566 nan 8.290 nan 0.000 0.507 447 K N 0.153 120.547 120.400 -0.010 0.000 2.259 447 K HA 0.529 4.850 4.320 0.000 0.000 0.249 447 K C -1.263 175.313 176.600 -0.039 0.000 0.942 447 K CA -0.937 55.336 56.287 -0.022 0.000 0.816 447 K CB 1.500 33.987 32.500 -0.021 0.000 1.155 447 K HN 0.067 nan 8.250 nan 0.000 0.428 448 D N 1.917 122.290 120.400 -0.045 0.000 2.471 448 D HA 0.263 4.903 4.640 0.000 0.000 0.245 448 D C -1.115 175.152 176.300 -0.054 0.000 1.116 448 D CA -0.212 53.763 54.000 -0.042 0.000 0.853 448 D CB 1.403 42.188 40.800 -0.026 0.000 1.123 448 D HN 0.404 nan 8.370 nan 0.000 0.540 449 C N 4.081 123.345 119.300 -0.061 0.000 2.891 449 C HA 0.536 4.996 4.460 0.000 0.000 0.342 449 C C -2.592 172.387 174.990 -0.018 0.000 1.126 449 C CA -1.518 57.467 59.018 -0.054 0.000 1.322 449 C CB 1.514 29.177 27.740 -0.128 0.000 1.763 449 C HN 0.425 nan 8.230 nan 0.000 0.491 450 P HA 0.406 nan 4.420 nan 0.000 0.275 450 P C -1.136 176.232 177.300 0.114 0.000 1.228 450 P CA 0.050 63.219 63.100 0.115 0.000 0.786 450 P CB 0.883 32.720 31.700 0.227 0.000 0.927 451 V N 2.827 122.826 119.914 0.142 0.000 2.588 451 V HA 0.458 4.578 4.120 0.000 0.000 0.304 451 V C 0.038 176.249 176.094 0.196 0.000 1.042 451 V CA -0.745 61.611 62.300 0.095 0.000 0.877 451 V CB 2.258 34.083 31.823 0.003 0.000 0.996 451 V HN 0.444 nan 8.190 nan 0.000 0.425 452 V N 3.375 123.360 119.914 0.119 0.000 2.962 452 V HA 1.035 5.155 4.120 0.000 0.000 0.313 452 V C 0.172 176.193 176.094 -0.122 0.000 1.099 452 V CA 0.442 62.813 62.300 0.118 0.000 0.971 452 V CB 2.235 34.111 31.823 0.089 0.000 1.028 452 V HN 1.059 nan 8.190 nan 0.000 0.430 453 G N 3.770 112.498 108.800 -0.120 0.000 3.022 453 G HA2 0.704 4.665 3.960 0.000 0.000 0.284 453 G HA3 0.704 4.665 3.960 0.000 0.000 0.284 453 G C -1.935 172.933 174.900 -0.053 0.000 1.375 453 G CA -0.854 44.062 45.100 -0.307 0.000 0.902 453 G HN 0.770 nan 8.290 nan 0.000 0.538 454 L N 0.612 121.817 121.223 -0.030 0.000 2.362 454 L HA 0.661 5.001 4.340 0.000 0.000 0.275 454 L C 0.853 177.736 176.870 0.022 0.000 0.998 454 L CA -0.918 53.953 54.840 0.052 0.000 0.820 454 L CB 1.888 44.022 42.059 0.125 0.000 1.270 454 L HN 0.749 nan 8.230 nan 0.000 0.415 461 V N 3.014 122.922 119.914 -0.010 0.000 2.649 461 V HA 0.476 4.596 4.120 0.000 0.000 0.292 461 V C 0.260 176.380 176.094 0.043 0.000 1.055 461 V CA -0.510 61.791 62.300 0.002 0.000 1.023 461 V CB 1.618 33.410 31.823 -0.051 0.000 0.992 461 V HN 0.717 nan 8.190 nan 0.000 0.480 462 V N 5.382 125.330 119.914 0.057 0.000 2.370 462 V HA 0.539 4.659 4.120 0.000 0.000 0.283 462 V C -0.657 175.538 176.094 0.169 0.000 1.023 462 V CA -0.320 62.022 62.300 0.070 0.000 0.857 462 V CB 1.002 32.834 31.823 0.015 0.000 0.985 462 V HN 0.684 nan 8.190 nan 0.000 0.443 463 F N 2.890 122.812 119.950 -0.045 0.000 2.622 463 F HA 0.424 4.952 4.527 0.000 0.000 0.318 463 F C 0.344 176.119 175.800 -0.041 0.000 1.135 463 F CA -0.889 57.084 58.000 -0.046 0.000 1.015 463 F CB 1.684 40.659 39.000 -0.042 0.000 1.275 463 F HN 0.716 nan 8.300 nan 0.000 0.457 464 E N 4.480 124.283 120.200 -0.662 0.000 2.269 464 E HA -0.412 3.938 4.350 0.000 0.000 0.223 464 E C 0.311 176.772 176.600 -0.232 0.000 1.244 464 E CA 1.058 57.145 56.400 -0.522 0.000 0.713 464 E CB -1.130 28.191 29.700 -0.633 0.000 1.178 464 E HN 0.816 nan 8.360 nan 0.000 0.370 465 N N -0.468 118.134 118.700 -0.163 0.000 2.776 465 N HA -0.229 4.511 4.740 0.000 0.000 0.250 465 N C -0.671 174.804 175.510 -0.058 0.000 1.112 465 N CA 0.908 53.900 53.050 -0.097 0.000 0.733 465 N CB -0.050 38.378 38.487 -0.098 0.000 1.097 465 N HN 0.168 nan 8.380 nan 0.000 0.558 466 R N 0.397 120.876 120.500 -0.035 0.000 2.817 466 R HA 0.443 4.784 4.340 0.000 0.000 0.268 466 R C -0.800 175.519 176.300 0.031 0.000 1.027 466 R CA -0.437 55.662 56.100 -0.000 0.000 0.928 466 R CB 0.924 31.228 30.300 0.007 0.000 1.228 466 R HN 0.188 nan 8.270 nan 0.000 0.469 467 E N 0.776 120.998 120.200 0.036 0.000 2.212 467 E HA 0.536 4.886 4.350 0.000 0.000 0.268 467 E C -0.554 176.078 176.600 0.054 0.000 0.902 467 E CA -0.620 55.809 56.400 0.049 0.000 0.779 467 E CB 2.259 31.984 29.700 0.042 0.000 1.172 467 E HN 0.305 nan 8.360 nan 0.000 0.409 468 I N 2.359 122.957 120.570 0.047 0.000 2.420 468 I HA 0.156 4.326 4.170 0.000 0.000 0.282 468 I C -0.591 175.531 176.117 0.007 0.000 1.019 468 I CA -0.694 60.619 61.300 0.021 0.000 1.130 468 I CB 0.961 38.949 38.000 -0.020 0.000 1.262 468 I HN 0.498 nan 8.210 nan 0.000 0.454 469 H N 6.950 126.002 119.070 -0.030 0.000 2.722 469 H HA 0.546 5.103 4.556 0.000 0.000 0.328 469 H C -1.200 174.092 175.328 -0.059 0.000 1.067 469 H CA 0.310 56.340 56.048 -0.031 0.000 1.447 469 H CB 0.740 30.496 29.762 -0.011 0.000 1.469 469 H HN 0.460 nan 8.280 nan 0.000 0.544 470 L N 7.075 127.848 121.223 -0.750 0.000 2.342 470 L HA 0.439 4.779 4.340 0.000 0.000 0.271 470 L C -2.055 174.486 176.870 -0.547 0.000 1.008 470 L CA -2.379 52.140 54.840 -0.535 0.000 0.818 470 L CB 2.058 43.844 42.059 -0.456 0.000 1.296 470 L HN 0.642 nan 8.230 nan 0.000 0.427 471 P HA -0.011 nan 4.420 nan 0.000 0.268 471 P C 0.176 177.480 177.300 0.006 0.000 1.208 471 P CA -0.006 63.083 63.100 -0.019 0.000 0.777 471 P CB 0.504 32.248 31.700 0.074 0.000 0.875 472 H N 1.484 120.548 119.070 -0.010 0.000 2.353 472 H HA -0.160 4.396 4.556 0.001 0.000 0.298 472 H C 0.815 176.144 175.328 0.002 0.000 1.103 472 H CA 2.069 58.113 56.048 -0.006 0.000 1.293 472 H CB 0.003 29.774 29.762 0.015 0.000 1.372 472 H HN 0.373 nan 8.280 nan 0.000 0.501 473 D N -0.556 119.850 120.400 0.009 0.000 2.328 473 D HA -0.064 4.576 4.640 0.000 0.000 0.221 473 D C 0.058 176.333 176.300 -0.041 0.000 1.072 473 D CA -0.006 53.969 54.000 -0.041 0.000 0.850 473 D CB -0.261 40.563 40.800 0.040 0.000 0.922 473 D HN 0.490 nan 8.370 nan 0.000 0.516 474 H N 2.729 121.729 119.070 -0.116 0.000 3.034 474 H HA -0.015 4.541 4.556 0.000 0.000 0.324 474 H C -1.351 173.900 175.328 -0.129 0.000 1.015 474 H CA -0.748 55.234 56.048 -0.109 0.000 1.429 474 H CB 1.679 31.370 29.762 -0.119 0.000 1.429 474 H HN -0.065 nan 8.280 nan 0.000 0.585 475 P HA -0.143 nan 4.420 nan 0.000 0.220 475 P C 1.575 178.868 177.300 -0.010 0.000 1.148 475 P CA 0.637 63.675 63.100 -0.104 0.000 0.803 475 P CB 0.409 32.007 31.700 -0.169 0.000 0.782 476 V N 0.073 120.107 119.914 0.199 0.000 2.379 476 V HA -0.182 3.939 4.120 0.000 0.000 0.245 476 V C 2.640 178.699 176.094 -0.058 0.000 1.044 476 V CA 1.248 63.575 62.300 0.045 0.000 1.036 476 V CB -1.281 30.565 31.823 0.038 0.000 0.664 476 V HN 0.021 nan 8.190 nan 0.000 0.453 477 L N 0.273 121.470 121.223 -0.043 0.000 2.042 477 L HA -0.128 4.212 4.340 0.000 0.000 0.210 477 L C 2.643 179.426 176.870 -0.145 0.000 1.076 477 L CA 1.915 56.680 54.840 -0.125 0.000 0.749 477 L CB -0.684 41.285 42.059 -0.151 0.000 0.893 477 L HN 0.152 nan 8.230 nan 0.000 0.432 478 R N -0.622 119.795 120.500 -0.138 0.000 2.081 478 R HA -0.136 4.205 4.340 0.000 0.000 0.235 478 R C 2.170 178.368 176.300 -0.171 0.000 1.131 478 R CA 1.580 57.585 56.100 -0.160 0.000 0.960 478 R CB -1.338 28.878 30.300 -0.140 0.000 0.856 478 R HN 0.376 nan 8.270 nan 0.000 0.436 479 L N 1.069 122.184 121.223 -0.181 0.000 2.027 479 L HA -0.083 4.257 4.340 0.000 0.000 0.206 479 L C 2.176 178.852 176.870 -0.323 0.000 1.074 479 L CA 1.528 56.218 54.840 -0.248 0.000 0.745 479 L CB -0.598 41.315 42.059 -0.243 0.000 0.898 479 L HN 0.065 nan 8.230 nan 0.000 0.433 480 L N -1.614 119.443 121.223 -0.278 0.000 2.083 480 L HA -0.207 4.133 4.340 0.000 0.000 0.209 480 L C 2.438 179.092 176.870 -0.361 0.000 1.083 480 L CA 0.988 55.630 54.840 -0.331 0.000 0.752 480 L CB -0.646 41.322 42.059 -0.152 0.000 0.899 480 L HN 0.130 nan 8.230 nan 0.000 0.433 481 V N -0.331 119.448 119.914 -0.225 0.000 2.343 481 V HA -0.329 3.791 4.120 0.000 0.000 0.247 481 V C 2.492 178.475 176.094 -0.185 0.000 1.051 481 V CA 1.936 64.136 62.300 -0.167 0.000 1.036 481 V CB -0.528 31.227 31.823 -0.114 0.000 0.654 481 V HN 0.556 nan 8.190 nan 0.000 0.451 482 Q N -0.216 119.458 119.800 -0.211 0.000 2.084 482 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 482 Q C 2.246 178.105 176.000 -0.235 0.000 0.978 482 Q CA 2.096 57.796 55.803 -0.172 0.000 0.844 482 Q CB -0.164 28.470 28.738 -0.173 0.000 0.898 482 Q HN 0.646 nan 8.270 nan 0.000 0.426 483 I N 0.241 120.509 120.570 -0.503 0.000 2.179 483 I HA -0.290 3.881 4.170 0.000 0.000 0.242 483 I C 2.779 178.618 176.117 -0.464 0.000 1.088 483 I CA 1.355 62.265 61.300 -0.651 0.000 1.357 483 I CB -0.374 37.036 38.000 -0.983 0.000 1.051 483 I HN 0.228 nan 8.210 nan 0.000 0.409 484 R N 1.096 121.237 120.500 -0.598 0.000 2.091 484 R HA -0.228 4.112 4.340 0.000 0.000 0.238 484 R C 1.801 178.113 176.300 0.019 0.000 1.136 484 R CA 2.232 58.208 56.100 -0.208 0.000 0.959 484 R CB -0.225 30.052 30.300 -0.039 0.000 0.856 484 R HN 0.282 nan 8.270 nan 0.000 0.437 485 D N -0.079 120.322 120.400 0.001 0.000 2.178 485 D HA -0.154 4.486 4.640 0.000 0.000 0.202 485 D C 1.739 178.132 176.300 0.156 0.000 0.974 485 D CA 1.189 55.248 54.000 0.099 0.000 0.841 485 D CB -0.129 40.710 40.800 0.064 0.000 0.953 485 D HN 0.340 nan 8.370 nan 0.000 0.478 486 E N 0.207 120.498 120.200 0.152 0.000 2.107 486 E HA -0.095 4.255 4.350 0.000 0.000 0.191 486 E C 1.791 178.514 176.600 0.204 0.000 0.982 486 E CA 1.319 57.844 56.400 0.208 0.000 0.809 486 E CB -0.309 29.584 29.700 0.320 0.000 0.756 486 E HN 0.068 nan 8.360 nan 0.000 0.459 487 T N -0.502 114.162 114.554 0.184 0.000 2.720 487 T HA -0.191 4.159 4.350 0.000 0.000 0.268 487 T C 1.524 176.378 174.700 0.257 0.000 1.037 487 T CA 1.741 63.964 62.100 0.206 0.000 1.144 487 T CB -0.558 68.450 68.868 0.233 0.000 0.864 487 T HN 0.343 nan 8.240 nan 0.000 0.444 488 H N 0.927 120.079 119.070 0.138 0.000 2.363 488 H HA 0.182 4.738 4.556 0.000 0.000 0.301 488 H C 2.507 177.908 175.328 0.122 0.000 1.074 488 H CA 1.374 57.490 56.048 0.115 0.000 1.354 488 H CB -0.100 29.719 29.762 0.095 0.000 1.397 488 H HN 0.130 nan 8.280 nan 0.000 0.516 489 R N -1.085 119.500 120.500 0.143 0.000 2.103 489 R HA -0.181 4.159 4.340 0.000 0.000 0.242 489 R C 1.974 178.369 176.300 0.158 0.000 1.142 489 R CA 1.813 57.979 56.100 0.110 0.000 0.960 489 R CB -0.454 29.944 30.300 0.162 0.000 0.858 489 R HN 0.338 nan 8.270 nan 0.000 0.439 490 F N 0.581 120.565 119.950 0.056 0.000 2.163 490 F HA -0.018 4.510 4.527 0.000 0.000 0.297 490 F C 2.062 177.881 175.800 0.032 0.000 1.094 490 F CA 1.089 59.132 58.000 0.072 0.000 1.290 490 F CB -0.615 38.429 39.000 0.073 0.000 1.017 490 F HN 0.047 nan 8.300 nan 0.000 0.483 491 A N -0.267 122.510 122.820 -0.070 0.000 1.877 491 A HA -0.139 4.181 4.320 0.000 0.000 0.216 491 A C 2.272 179.765 177.584 -0.153 0.000 1.186 491 A CA 2.032 53.968 52.037 -0.168 0.000 0.620 491 A CB -1.360 17.613 19.000 -0.045 0.000 0.822 491 A HN 0.218 nan 8.150 nan 0.000 0.443 492 V N 1.142 120.950 119.914 -0.177 0.000 2.970 492 V HA -0.137 3.983 4.120 0.000 0.000 0.260 492 V C 2.571 178.621 176.094 -0.075 0.000 1.100 492 V CA 1.876 64.078 62.300 -0.164 0.000 1.122 492 V CB -0.526 31.129 31.823 -0.279 0.000 0.721 492 V HN 0.788 nan 8.190 nan 0.000 0.483 493 S N -1.538 114.128 115.700 -0.056 0.000 2.561 493 S HA 0.004 4.474 4.470 0.000 0.000 0.225 493 S C 0.711 175.318 174.600 0.011 0.000 0.977 493 S CA 0.057 58.251 58.200 -0.011 0.000 0.926 493 S CB -0.365 62.858 63.200 0.039 0.000 0.769 493 S HN 0.541 nan 8.310 nan 0.000 0.533 494 Y N 0.000 120.201 120.300 -0.165 0.000 2.660 494 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 494 Y CA 0.000 58.010 58.100 -0.151 0.000 1.940 494 Y CB 0.000 38.343 38.460 -0.195 0.000 1.050 494 Y HN 0.000 nan 8.280 nan 0.000 0.758