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 1m1a_1_A DATA FIRST_RESID 437 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 437 K HA 0.000 nan 4.320 nan 0.000 0.191 437 K C 0.000 176.605 176.600 0.008 0.000 0.988 437 K CA 0.000 56.288 56.287 0.002 0.000 0.838 437 K CB 0.000 32.501 32.500 0.002 0.000 1.064 438 P HA 0.029 nan 4.420 nan 0.000 0.271 438 P C -0.861 176.462 177.300 0.038 0.000 1.244 438 P CA -0.360 62.749 63.100 0.015 0.000 0.793 438 P CB 0.445 32.144 31.700 -0.001 0.000 0.984 439 H N 1.337 120.355 119.070 -0.086 0.000 2.476 439 H HA 0.405 4.961 4.556 -0.001 0.000 0.328 439 H C -0.522 174.710 175.328 -0.160 0.000 1.073 439 H CA -0.702 55.262 56.048 -0.139 0.000 1.229 439 H CB 0.865 30.512 29.762 -0.191 0.000 1.432 439 H HN 0.287 nan 8.280 nan 0.000 0.477 440 R N 4.351 124.502 120.500 -0.582 0.000 2.480 440 R HA 0.172 4.512 4.340 -0.001 0.000 0.306 440 R C -1.252 174.702 176.300 -0.578 0.000 0.958 440 R CA -0.875 54.942 56.100 -0.471 0.000 0.861 440 R CB 1.598 31.783 30.300 -0.191 0.000 1.171 440 R HN 0.470 nan 8.270 nan 0.000 0.445 441 Y N 1.946 122.029 120.300 -0.361 0.000 2.346 441 Y HA 0.176 4.726 4.550 -0.001 0.000 0.330 441 Y C 1.113 176.939 175.900 -0.124 0.000 1.178 441 Y CA -0.155 57.814 58.100 -0.218 0.000 1.331 441 Y CB 0.678 39.065 38.460 -0.122 0.000 1.253 441 Y HN 0.243 nan 8.280 nan 0.000 0.529 442 R N 3.799 124.370 120.500 0.118 0.000 2.643 442 R HA 0.154 4.494 4.340 -0.001 0.000 0.270 442 R C -2.400 173.924 176.300 0.039 0.000 1.061 442 R CA -1.628 54.502 56.100 0.051 0.000 1.107 442 R CB -0.275 30.052 30.300 0.045 0.000 0.999 442 R HN 0.383 nan 8.270 nan 0.000 0.460 443 P HA -0.030 nan 4.420 nan 0.000 0.262 443 P C 0.501 177.802 177.300 0.002 0.000 1.199 443 P CA 1.004 64.109 63.100 0.008 0.000 0.763 443 P CB 0.609 32.310 31.700 0.003 0.000 0.790 444 G N 2.543 111.339 108.800 -0.007 0.000 2.284 444 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.216 444 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.216 444 G C 1.299 176.180 174.900 -0.031 0.000 1.009 444 G CA 0.389 45.479 45.100 -0.016 0.000 0.625 444 G HN 0.423 nan 8.290 nan 0.000 0.501 445 T N 1.258 115.792 114.554 -0.033 0.000 2.821 445 T HA 0.005 4.354 4.350 -0.001 0.000 0.267 445 T C 2.502 177.115 174.700 -0.145 0.000 1.046 445 T CA 2.004 64.058 62.100 -0.076 0.000 1.139 445 T CB -0.152 68.682 68.868 -0.056 0.000 0.871 445 T HN 0.404 nan 8.240 nan 0.000 0.454 446 V N 1.595 121.430 119.914 -0.132 0.000 2.548 446 V HA -0.034 4.085 4.120 -0.001 0.000 0.249 446 V C 2.844 178.888 176.094 -0.082 0.000 1.055 446 V CA 1.243 63.455 62.300 -0.146 0.000 1.065 446 V CB -1.255 30.521 31.823 -0.079 0.000 0.681 446 V HN 0.477 nan 8.190 nan 0.000 0.462 447 A N 0.549 123.337 122.820 -0.053 0.000 1.877 447 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 447 A C 2.151 179.715 177.584 -0.033 0.000 1.186 447 A CA 1.863 53.880 52.037 -0.033 0.000 0.620 447 A CB -0.612 18.370 19.000 -0.030 0.000 0.822 447 A HN 0.471 nan 8.150 nan 0.000 0.443 448 L N -0.998 120.197 121.223 -0.045 0.000 2.191 448 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 448 L C 2.602 179.441 176.870 -0.052 0.000 1.103 448 L CA 1.635 56.450 54.840 -0.041 0.000 0.769 448 L CB -0.390 41.643 42.059 -0.043 0.000 0.908 448 L HN 0.376 nan 8.230 nan 0.000 0.438 449 R N 0.041 120.493 120.500 -0.080 0.000 2.075 449 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 449 R C 2.183 178.435 176.300 -0.081 0.000 1.126 449 R CA 1.258 57.299 56.100 -0.099 0.000 0.963 449 R CB -0.041 30.172 30.300 -0.146 0.000 0.858 449 R HN 0.399 nan 8.270 nan 0.000 0.435 450 E N 0.053 120.232 120.200 -0.036 0.000 2.153 450 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 450 E C 1.953 178.612 176.600 0.100 0.000 0.988 450 E CA 1.185 57.608 56.400 0.039 0.000 0.811 450 E CB -0.076 29.719 29.700 0.159 0.000 0.746 450 E HN 0.413 nan 8.360 nan 0.000 0.466 451 I N 1.100 121.700 120.570 0.051 0.000 2.113 451 I HA -0.293 3.876 4.170 -0.001 0.000 0.238 451 I C 2.513 178.643 176.117 0.022 0.000 1.070 451 I CA 1.292 62.623 61.300 0.052 0.000 1.332 451 I CB -0.232 37.776 38.000 0.013 0.000 1.044 451 I HN 0.046 nan 8.210 nan 0.000 0.402 452 R N 0.115 120.602 120.500 -0.022 0.000 2.105 452 R HA -0.182 4.157 4.340 -0.001 0.000 0.239 452 R C 2.407 178.665 176.300 -0.070 0.000 1.135 452 R CA 1.081 57.158 56.100 -0.038 0.000 0.967 452 R CB -0.509 29.761 30.300 -0.049 0.000 0.861 452 R HN 0.370 nan 8.270 nan 0.000 0.442 453 R N 0.525 120.944 120.500 -0.134 0.000 2.088 453 R HA -0.182 4.158 4.340 -0.001 0.000 0.232 453 R C 1.942 178.073 176.300 -0.283 0.000 1.136 453 R CA 1.890 57.828 56.100 -0.270 0.000 0.926 453 R CB -0.351 29.680 30.300 -0.448 0.000 0.837 453 R HN 0.218 nan 8.270 nan 0.000 0.429 454 Y N 0.577 120.860 120.300 -0.029 0.000 2.421 454 Y HA -0.093 4.457 4.550 -0.001 0.000 0.292 454 Y C 2.233 178.121 175.900 -0.020 0.000 1.136 454 Y CA 0.979 59.064 58.100 -0.025 0.000 1.255 454 Y CB -0.121 38.321 38.460 -0.031 0.000 0.991 454 Y HN 0.261 nan 8.280 nan 0.000 0.552 455 Q N -0.442 119.412 119.800 0.090 0.000 2.432 455 Q HA -0.063 4.277 4.340 -0.001 0.000 0.205 455 Q C 1.811 177.826 176.000 0.025 0.000 0.945 455 Q CA 0.466 56.302 55.803 0.055 0.000 0.924 455 Q CB 0.174 28.933 28.738 0.036 0.000 1.016 455 Q HN 0.415 nan 8.270 nan 0.000 0.503 456 K N 0.119 120.519 120.400 0.001 0.000 2.166 456 K HA 0.023 4.342 4.320 -0.001 0.000 0.201 456 K C 1.016 177.614 176.600 -0.004 0.000 1.052 456 K CA 0.554 56.833 56.287 -0.014 0.000 0.969 456 K CB 0.401 32.876 32.500 -0.041 0.000 0.761 456 K HN 0.108 nan 8.250 nan 0.000 0.459 457 S N -0.118 115.586 115.700 0.006 0.000 2.707 457 S HA 0.163 4.632 4.470 -0.001 0.000 0.276 457 S C 0.786 175.412 174.600 0.044 0.000 1.179 457 S CA -0.366 57.847 58.200 0.022 0.000 0.992 457 S CB 1.531 64.748 63.200 0.028 0.000 1.030 457 S HN 0.231 nan 8.310 nan 0.000 0.554 458 T N -3.125 111.450 114.554 0.036 0.000 3.087 458 T HA 0.254 4.604 4.350 -0.001 0.000 0.283 458 T C -0.255 174.459 174.700 0.025 0.000 0.956 458 T CA -0.362 61.756 62.100 0.029 0.000 0.894 458 T CB -0.548 68.329 68.868 0.016 0.000 1.160 458 T HN 0.736 nan 8.240 nan 0.000 0.532 459 E N 2.273 122.495 120.200 0.036 0.000 2.398 459 E HA 0.478 4.827 4.350 -0.001 0.000 0.263 459 E C 0.219 176.828 176.600 0.015 0.000 1.046 459 E CA -0.729 55.685 56.400 0.024 0.000 0.908 459 E CB 0.408 30.130 29.700 0.036 0.000 0.963 459 E HN 0.324 nan 8.360 nan 0.000 0.431 460 L N 1.954 123.165 121.223 -0.020 0.000 2.483 460 L HA -0.050 4.289 4.340 -0.001 0.000 0.277 460 L C 0.910 177.753 176.870 -0.045 0.000 1.248 460 L CA 0.199 55.006 54.840 -0.056 0.000 0.825 460 L CB -0.018 41.978 42.059 -0.105 0.000 1.096 460 L HN 0.701 nan 8.230 nan 0.000 0.512 461 L N 1.503 122.681 121.223 -0.076 0.000 3.039 461 L HA 0.358 4.697 4.340 -0.001 0.000 0.269 461 L C 0.234 177.061 176.870 -0.071 0.000 1.169 461 L CA 0.001 54.787 54.840 -0.089 0.000 0.986 461 L CB 0.474 42.438 42.059 -0.158 0.000 1.377 461 L HN 0.426 nan 8.230 nan 0.000 0.575 462 I N 0.931 121.460 120.570 -0.068 0.000 2.392 462 I HA 0.258 4.427 4.170 -0.001 0.000 0.295 462 I C 0.131 176.239 176.117 -0.015 0.000 0.985 462 I CA -0.738 60.549 61.300 -0.022 0.000 1.221 462 I CB 1.471 39.473 38.000 0.003 0.000 1.366 462 I HN 0.057 nan 8.210 nan 0.000 0.467 463 R N 5.126 125.640 120.500 0.023 0.000 2.502 463 R HA 0.024 4.363 4.340 -0.001 0.000 0.292 463 R C 0.945 177.277 176.300 0.054 0.000 0.998 463 R CA -0.087 56.030 56.100 0.028 0.000 1.056 463 R CB 0.161 30.482 30.300 0.035 0.000 0.939 463 R HN 0.512 nan 8.270 nan 0.000 0.411 464 K N 1.644 122.062 120.400 0.029 0.000 2.044 464 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 464 K C 1.784 178.449 176.600 0.108 0.000 1.049 464 K CA 1.637 57.954 56.287 0.050 0.000 0.927 464 K CB -0.260 32.249 32.500 0.015 0.000 0.713 464 K HN 0.396 nan 8.250 nan 0.000 0.443 465 L N 1.351 122.616 121.223 0.070 0.000 1.976 465 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 465 L C -1.209 175.699 176.870 0.064 0.000 1.071 465 L CA 1.788 56.663 54.840 0.059 0.000 0.746 465 L CB -1.052 41.028 42.059 0.035 0.000 0.890 465 L HN 0.020 nan 8.230 nan 0.000 0.432 466 P HA -0.251 nan 4.420 nan 0.000 0.217 466 P C 1.630 178.962 177.300 0.053 0.000 1.151 466 P CA 1.699 64.829 63.100 0.050 0.000 0.849 466 P CB -0.250 31.487 31.700 0.062 0.000 0.787 467 F N 0.346 120.278 119.950 -0.031 0.000 2.102 467 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 467 F C 2.339 178.097 175.800 -0.070 0.000 1.105 467 F CA 1.544 59.518 58.000 -0.043 0.000 1.239 467 F CB -0.679 38.298 39.000 -0.038 0.000 0.991 467 F HN -0.145 nan 8.300 nan 0.000 0.474 468 Q N 0.051 119.883 119.800 0.054 0.000 2.112 468 Q HA -0.269 4.071 4.340 -0.001 0.000 0.206 468 Q C 2.369 178.279 176.000 -0.149 0.000 0.987 468 Q CA 1.976 57.743 55.803 -0.059 0.000 0.858 468 Q CB -0.412 28.327 28.738 0.001 0.000 0.905 468 Q HN 0.367 nan 8.270 nan 0.000 0.420 469 R N 0.341 120.779 120.500 -0.102 0.000 2.073 469 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 469 R C 2.261 178.468 176.300 -0.154 0.000 1.134 469 R CA 0.860 56.901 56.100 -0.099 0.000 0.952 469 R CB -0.679 29.586 30.300 -0.059 0.000 0.850 469 R HN 0.153 nan 8.270 nan 0.000 0.433 470 L N 0.250 121.347 121.223 -0.211 0.000 2.043 470 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 470 L C 1.874 178.560 176.870 -0.306 0.000 1.075 470 L CA 1.726 56.413 54.840 -0.254 0.000 0.752 470 L CB -0.561 41.309 42.059 -0.315 0.000 0.891 470 L HN 0.022 nan 8.230 nan 0.000 0.432 471 V N 0.149 119.794 119.914 -0.448 0.000 2.295 471 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 471 V C 2.793 178.726 176.094 -0.268 0.000 1.049 471 V CA 1.817 63.860 62.300 -0.428 0.000 1.024 471 V CB -0.815 30.651 31.823 -0.594 0.000 0.648 471 V HN 0.431 nan 8.190 nan 0.000 0.447 472 R N 0.255 120.620 120.500 -0.225 0.000 2.083 472 R HA -0.210 4.130 4.340 -0.001 0.000 0.237 472 R C 2.209 178.512 176.300 0.004 0.000 1.137 472 R CA 1.861 57.945 56.100 -0.026 0.000 0.951 472 R CB -0.853 29.443 30.300 -0.007 0.000 0.851 472 R HN 0.721 nan 8.270 nan 0.000 0.434 473 E N 0.888 121.050 120.200 -0.064 0.000 2.033 473 E HA -0.186 4.163 4.350 -0.001 0.000 0.199 473 E C 2.126 178.673 176.600 -0.089 0.000 1.011 473 E CA 1.413 57.771 56.400 -0.069 0.000 0.815 473 E CB -0.105 29.543 29.700 -0.088 0.000 0.755 473 E HN 0.269 nan 8.360 nan 0.000 0.451 474 I N 1.015 121.522 120.570 -0.105 0.000 2.127 474 I HA -0.314 3.855 4.170 -0.001 0.000 0.241 474 I C 2.697 178.741 176.117 -0.122 0.000 1.075 474 I CA 1.207 62.424 61.300 -0.138 0.000 1.334 474 I CB -0.543 37.413 38.000 -0.075 0.000 1.040 474 I HN 0.232 nan 8.210 nan 0.000 0.405 475 A N 0.337 123.224 122.820 0.110 0.000 1.940 475 A HA -0.328 3.991 4.320 -0.001 0.000 0.219 475 A C 2.230 179.895 177.584 0.135 0.000 1.176 475 A CA 2.215 54.430 52.037 0.296 0.000 0.631 475 A CB -0.747 18.561 19.000 0.513 0.000 0.814 475 A HN 0.505 nan 8.150 nan 0.000 0.446 476 Q N 0.401 120.228 119.800 0.044 0.000 2.152 476 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 476 Q C 1.035 176.988 176.000 -0.078 0.000 0.985 476 Q CA 2.317 58.118 55.803 -0.003 0.000 0.863 476 Q CB -0.578 28.151 28.738 -0.015 0.000 0.904 476 Q HN 0.591 nan 8.270 nan 0.000 0.422 477 D N -1.266 118.995 120.400 -0.232 0.000 2.378 477 D HA -0.053 4.586 4.640 -0.001 0.000 0.222 477 D C 0.422 176.525 176.300 -0.327 0.000 0.980 477 D CA 0.641 54.438 54.000 -0.338 0.000 0.907 477 D CB 0.073 40.555 40.800 -0.530 0.000 0.899 477 D HN 0.318 nan 8.370 nan 0.000 0.527 478 F N 0.051 120.004 119.950 0.004 0.000 2.514 478 F HA 0.343 4.869 4.527 -0.001 0.000 0.281 478 F C 0.934 176.729 175.800 -0.009 0.000 1.060 478 F CA 0.065 58.063 58.000 -0.002 0.000 1.397 478 F CB 0.396 39.397 39.000 0.003 0.000 1.129 478 F HN -0.328 nan 8.300 nan 0.000 0.620 479 K N 0.554 121.057 120.400 0.172 0.000 2.588 479 K HA 0.299 4.618 4.320 -0.001 0.000 0.250 479 K C -0.576 176.048 176.600 0.040 0.000 0.972 479 K CA -0.329 56.005 56.287 0.078 0.000 0.821 479 K CB 1.547 34.078 32.500 0.051 0.000 1.249 479 K HN 0.118 nan 8.250 nan 0.000 0.442 480 T N 0.356 114.921 114.554 0.020 0.000 2.849 480 T HA 0.209 4.559 4.350 -0.001 0.000 0.284 480 T C 0.241 174.941 174.700 0.000 0.000 1.004 480 T CA 0.172 62.278 62.100 0.009 0.000 1.021 480 T CB 0.819 69.689 68.868 0.004 0.000 1.013 480 T HN 0.757 nan 8.240 nan 0.000 0.527 481 D N -0.212 120.189 120.400 0.002 0.000 2.746 481 D HA -0.136 4.503 4.640 -0.001 0.000 0.241 481 D C -0.885 175.402 176.300 -0.022 0.000 1.140 481 D CA 0.487 54.485 54.000 -0.004 0.000 0.707 481 D CB -1.501 39.295 40.800 -0.006 0.000 1.034 481 D HN 0.639 nan 8.370 nan 0.000 0.423 482 L N 0.739 121.946 121.223 -0.026 0.000 2.325 482 L HA 0.588 4.928 4.340 -0.001 0.000 0.278 482 L C 0.908 177.728 176.870 -0.083 0.000 1.023 482 L CA -0.868 53.910 54.840 -0.104 0.000 0.811 482 L CB 1.577 43.527 42.059 -0.182 0.000 1.249 482 L HN -0.022 nan 8.230 nan 0.000 0.431 483 R N 2.215 122.623 120.500 -0.153 0.000 2.711 483 R HA 0.605 4.944 4.340 -0.001 0.000 0.284 483 R C -1.565 174.639 176.300 -0.160 0.000 0.968 483 R CA -0.639 55.431 56.100 -0.050 0.000 0.924 483 R CB 2.130 32.418 30.300 -0.021 0.000 1.162 483 R HN 0.269 nan 8.270 nan 0.000 0.465 484 F N 0.858 120.820 119.950 0.020 0.000 2.508 484 F HA 0.299 4.826 4.527 -0.001 0.000 0.325 484 F C 0.717 176.532 175.800 0.025 0.000 1.090 484 F CA -0.708 57.307 58.000 0.025 0.000 0.945 484 F CB 1.974 40.992 39.000 0.031 0.000 1.156 484 F HN 0.238 nan 8.300 nan 0.000 0.463 485 Q N 0.652 120.583 119.800 0.218 0.000 2.492 485 Q HA 0.061 4.400 4.340 -0.001 0.000 0.238 485 Q C 1.183 177.269 176.000 0.144 0.000 1.045 485 Q CA 0.099 55.984 55.803 0.137 0.000 0.934 485 Q CB 1.126 29.923 28.738 0.098 0.000 1.276 485 Q HN 0.826 nan 8.270 nan 0.000 0.521 486 S N 0.615 116.372 115.700 0.094 0.000 2.343 486 S HA -0.185 4.284 4.470 -0.001 0.000 0.219 486 S C 1.907 176.549 174.600 0.070 0.000 1.033 486 S CA 1.916 60.161 58.200 0.075 0.000 1.014 486 S CB -0.349 62.882 63.200 0.052 0.000 0.915 486 S HN 0.760 nan 8.310 nan 0.000 0.435 487 S N 2.192 117.929 115.700 0.062 0.000 2.387 487 S HA -0.108 4.362 4.470 -0.001 0.000 0.230 487 S C 2.080 176.724 174.600 0.073 0.000 1.035 487 S CA 1.367 59.599 58.200 0.054 0.000 1.014 487 S CB -1.195 62.033 63.200 0.046 0.000 0.836 487 S HN 0.753 nan 8.310 nan 0.000 0.466 488 A N 1.748 124.633 122.820 0.109 0.000 1.873 488 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 488 A C 2.455 180.113 177.584 0.123 0.000 1.193 488 A CA 2.034 54.163 52.037 0.153 0.000 0.629 488 A CB -1.278 17.885 19.000 0.271 0.000 0.826 488 A HN 0.516 nan 8.150 nan 0.000 0.447 489 V N -0.242 119.722 119.914 0.084 0.000 2.626 489 V HA -0.225 3.894 4.120 -0.001 0.000 0.252 489 V C 2.570 178.717 176.094 0.089 0.000 1.067 489 V CA 1.702 64.023 62.300 0.034 0.000 1.081 489 V CB -0.671 31.136 31.823 -0.027 0.000 0.686 489 V HN 0.472 nan 8.190 nan 0.000 0.468 490 M N -0.032 119.599 119.600 0.051 0.000 2.156 490 M HA -0.003 4.476 4.480 -0.001 0.000 0.264 490 M C 2.447 178.749 176.300 0.004 0.000 1.067 490 M CA 1.938 57.242 55.300 0.008 0.000 1.131 490 M CB -1.455 31.148 32.600 0.006 0.000 1.368 490 M HN 0.373 nan 8.290 nan 0.000 0.416 491 A N 0.488 123.329 122.820 0.037 0.000 1.883 491 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 491 A C 2.312 179.926 177.584 0.049 0.000 1.186 491 A CA 1.537 53.597 52.037 0.038 0.000 0.624 491 A CB -1.075 17.958 19.000 0.054 0.000 0.822 491 A HN 0.470 nan 8.150 nan 0.000 0.444 492 L N -1.110 120.170 121.223 0.095 0.000 2.042 492 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 492 L C 2.946 179.910 176.870 0.157 0.000 1.076 492 L CA 1.843 56.779 54.840 0.160 0.000 0.749 492 L CB -0.497 41.694 42.059 0.220 0.000 0.893 492 L HN 0.553 nan 8.230 nan 0.000 0.432 493 Q N -0.456 119.320 119.800 -0.040 0.000 2.046 493 Q HA -0.196 4.143 4.340 -0.001 0.000 0.200 493 Q C 2.201 178.055 176.000 -0.243 0.000 0.975 493 Q CA 1.208 56.688 55.803 -0.538 0.000 0.836 493 Q CB 0.166 28.366 28.738 -0.897 0.000 0.896 493 Q HN 0.417 nan 8.270 nan 0.000 0.428 494 E N 0.240 120.367 120.200 -0.122 0.000 2.058 494 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 494 E C 1.867 178.461 176.600 -0.010 0.000 0.997 494 E CA 1.187 57.552 56.400 -0.059 0.000 0.801 494 E CB -0.302 29.382 29.700 -0.028 0.000 0.746 494 E HN 0.394 nan 8.360 nan 0.000 0.450 495 A N 1.200 124.031 122.820 0.018 0.000 1.865 495 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 495 A C 2.554 180.193 177.584 0.091 0.000 1.191 495 A CA 2.065 54.133 52.037 0.053 0.000 0.623 495 A CB -0.695 18.336 19.000 0.052 0.000 0.826 495 A HN 0.201 nan 8.150 nan 0.000 0.444 496 S N -0.298 115.461 115.700 0.098 0.000 2.359 496 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 496 S C 1.873 176.562 174.600 0.148 0.000 1.035 496 S CA 1.666 59.961 58.200 0.157 0.000 1.018 496 S CB -0.352 62.997 63.200 0.249 0.000 0.876 496 S HN 0.697 nan 8.310 nan 0.000 0.448 497 E N 0.950 121.179 120.200 0.048 0.000 2.152 497 E HA -0.021 4.328 4.350 -0.001 0.000 0.192 497 E C 2.333 178.964 176.600 0.053 0.000 0.983 497 E CA 0.805 57.227 56.400 0.037 0.000 0.818 497 E CB -0.209 29.471 29.700 -0.034 0.000 0.758 497 E HN 0.504 nan 8.360 nan 0.000 0.467 498 A N 0.915 123.769 122.820 0.056 0.000 1.930 498 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 498 A C 2.008 179.626 177.584 0.056 0.000 1.175 498 A CA 1.245 53.311 52.037 0.050 0.000 0.627 498 A CB -0.675 18.355 19.000 0.050 0.000 0.815 498 A HN 0.402 nan 8.150 nan 0.000 0.443 499 Y N 0.614 120.908 120.300 -0.011 0.000 2.114 499 Y HA -0.173 4.376 4.550 -0.001 0.000 0.284 499 Y C 1.959 177.822 175.900 -0.063 0.000 1.143 499 Y CA 1.968 60.051 58.100 -0.028 0.000 1.135 499 Y CB -0.390 38.058 38.460 -0.020 0.000 0.980 499 Y HN 0.203 nan 8.280 nan 0.000 0.499 500 L N -0.958 120.196 121.223 -0.116 0.000 2.017 500 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 500 L C 2.431 179.160 176.870 -0.234 0.000 1.073 500 L CA 1.318 55.991 54.840 -0.278 0.000 0.745 500 L CB -0.965 41.082 42.059 -0.020 0.000 0.894 500 L HN 0.143 nan 8.230 nan 0.000 0.432 501 V N 0.290 120.203 119.914 -0.002 0.000 2.324 501 V HA -0.350 3.769 4.120 -0.001 0.000 0.250 501 V C 2.769 178.869 176.094 0.009 0.000 1.060 501 V CA 2.006 64.366 62.300 0.101 0.000 1.042 501 V CB -0.891 30.974 31.823 0.071 0.000 0.650 501 V HN 0.514 nan 8.190 nan 0.000 0.450 502 A N -0.421 122.341 122.820 -0.097 0.000 1.898 502 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 502 A C 2.136 179.605 177.584 -0.191 0.000 1.181 502 A CA 1.961 53.928 52.037 -0.115 0.000 0.620 502 A CB -0.559 18.369 19.000 -0.119 0.000 0.819 502 A HN 0.474 nan 8.150 nan 0.000 0.442 503 L N -1.669 119.320 121.223 -0.389 0.000 2.191 503 L HA -0.043 4.296 4.340 -0.001 0.000 0.212 503 L C 1.969 178.644 176.870 -0.324 0.000 1.103 503 L CA 1.721 56.292 54.840 -0.448 0.000 0.769 503 L CB -0.671 40.951 42.059 -0.728 0.000 0.908 503 L HN 0.311 nan 8.230 nan 0.000 0.438 504 F N 0.353 120.228 119.950 -0.126 0.000 2.206 504 F HA -0.094 4.433 4.527 -0.001 0.000 0.298 504 F C 2.394 178.158 175.800 -0.060 0.000 1.090 504 F CA 1.320 59.274 58.000 -0.078 0.000 1.323 504 F CB -0.631 38.330 39.000 -0.066 0.000 1.028 504 F HN 0.209 nan 8.300 nan 0.000 0.492 505 E N -0.024 120.239 120.200 0.104 0.000 2.051 505 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 505 E C 1.722 178.336 176.600 0.023 0.000 0.991 505 E CA 1.527 57.958 56.400 0.053 0.000 0.799 505 E CB -0.259 29.453 29.700 0.020 0.000 0.748 505 E HN 0.310 nan 8.360 nan 0.000 0.449 506 D N 0.087 120.476 120.400 -0.017 0.000 2.144 506 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 506 D C 1.968 178.262 176.300 -0.010 0.000 0.978 506 D CA 1.195 55.177 54.000 -0.030 0.000 0.833 506 D CB -0.434 40.325 40.800 -0.068 0.000 0.961 506 D HN 0.076 nan 8.370 nan 0.000 0.470 507 T N 0.523 115.079 114.554 0.003 0.000 2.833 507 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 507 T C 1.712 176.451 174.700 0.064 0.000 1.054 507 T CA 1.114 63.236 62.100 0.038 0.000 1.135 507 T CB -0.201 68.715 68.868 0.080 0.000 0.869 507 T HN 0.060 nan 8.240 nan 0.000 0.466 508 N N 0.860 119.605 118.700 0.074 0.000 2.188 508 N HA 0.060 4.799 4.740 -0.001 0.000 0.184 508 N C 1.664 177.202 175.510 0.047 0.000 1.018 508 N CA 0.811 53.898 53.050 0.060 0.000 0.858 508 N CB -0.386 38.134 38.487 0.055 0.000 0.989 508 N HN 0.328 nan 8.380 nan 0.000 0.426 509 L N -0.576 120.669 121.223 0.036 0.000 2.141 509 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 509 L C 2.210 179.111 176.870 0.053 0.000 1.094 509 L CA 0.654 55.514 54.840 0.035 0.000 0.763 509 L CB -0.366 41.699 42.059 0.009 0.000 0.908 509 L HN 0.295 nan 8.230 nan 0.000 0.437 510 C N -0.517 118.806 119.300 0.039 0.000 2.450 510 C HA -0.023 4.436 4.460 -0.001 0.000 0.279 510 C C 3.104 178.151 174.990 0.095 0.000 1.335 510 C CA 0.540 59.592 59.018 0.057 0.000 1.749 510 C CB -0.934 26.822 27.740 0.026 0.000 1.963 510 C HN 0.601 nan 8.230 nan 0.000 0.501 511 A N 0.812 123.674 122.820 0.070 0.000 1.873 511 A HA -0.072 4.248 4.320 -0.001 0.000 0.215 511 A C 2.011 179.632 177.584 0.063 0.000 1.186 511 A CA 1.401 53.474 52.037 0.060 0.000 0.616 511 A CB -0.591 18.437 19.000 0.047 0.000 0.823 511 A HN 0.557 nan 8.150 nan 0.000 0.442 512 I N -1.112 119.497 120.570 0.066 0.000 2.264 512 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 512 I C 2.494 178.656 176.117 0.075 0.000 1.111 512 I CA 1.890 63.224 61.300 0.058 0.000 1.382 512 I CB -0.531 37.501 38.000 0.054 0.000 1.060 512 I HN 0.526 nan 8.210 nan 0.000 0.418 513 H N 1.307 120.381 119.070 0.006 0.000 2.387 513 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 513 H C 1.951 177.282 175.328 0.005 0.000 1.099 513 H CA 1.623 57.675 56.048 0.005 0.000 1.315 513 H CB 0.064 29.829 29.762 0.005 0.000 1.380 513 H HN 0.310 nan 8.280 nan 0.000 0.513 514 A N -0.133 122.699 122.820 0.020 0.000 2.276 514 A HA 0.139 4.458 4.320 -0.001 0.000 0.212 514 A C 0.755 178.318 177.584 -0.035 0.000 1.230 514 A CA 0.483 52.504 52.037 -0.027 0.000 0.844 514 A CB -0.403 18.613 19.000 0.026 0.000 0.860 514 A HN 0.562 nan 8.150 nan 0.000 0.486 515 K N -1.408 118.969 120.400 -0.039 0.000 3.230 515 K HA -0.173 4.146 4.320 -0.001 0.000 0.285 515 K C 0.063 176.657 176.600 -0.009 0.000 1.196 515 K CA 1.068 57.338 56.287 -0.028 0.000 0.838 515 K CB -1.100 31.376 32.500 -0.040 0.000 1.262 515 K HN 0.699 nan 8.250 nan 0.000 0.492 516 R N -0.794 119.708 120.500 0.003 0.000 2.943 516 R HA 0.531 4.870 4.340 -0.001 0.000 0.246 516 R C 1.069 177.376 176.300 0.011 0.000 1.201 516 R CA -0.122 55.982 56.100 0.008 0.000 1.056 516 R CB 1.248 31.556 30.300 0.013 0.000 1.243 516 R HN 0.040 nan 8.270 nan 0.000 0.498 517 V N -3.870 116.050 119.914 0.009 0.000 3.411 517 V HA 0.233 4.353 4.120 -0.001 0.000 0.287 517 V C 0.001 176.099 176.094 0.006 0.000 1.543 517 V CA -0.150 62.154 62.300 0.008 0.000 1.028 517 V CB 1.125 32.949 31.823 0.002 0.000 0.840 517 V HN 0.567 nan 8.190 nan 0.000 0.435 518 T N 4.809 119.368 114.554 0.008 0.000 2.767 518 T HA 0.697 5.046 4.350 -0.001 0.000 0.284 518 T C 0.010 174.721 174.700 0.018 0.000 0.973 518 T CA -0.081 62.023 62.100 0.007 0.000 0.996 518 T CB 1.653 70.525 68.868 0.006 0.000 0.927 518 T HN 0.559 nan 8.240 nan 0.000 0.456 519 I N 1.256 121.840 120.570 0.023 0.000 2.472 519 I HA 0.631 4.801 4.170 -0.001 0.000 0.290 519 I C -0.295 175.852 176.117 0.049 0.000 1.016 519 I CA -0.644 60.685 61.300 0.048 0.000 1.348 519 I CB 0.647 38.694 38.000 0.078 0.000 1.417 519 I HN 0.467 nan 8.210 nan 0.000 0.521 520 M N 4.891 124.522 119.600 0.052 0.000 2.727 520 M HA 0.422 4.901 4.480 -0.001 0.000 0.300 520 M C -2.003 174.327 176.300 0.050 0.000 1.246 520 M CA -1.537 53.791 55.300 0.046 0.000 0.835 520 M CB 1.951 34.570 32.600 0.033 0.000 1.755 520 M HN 0.250 nan 8.290 nan 0.000 0.473 521 P HA -0.225 nan 4.420 nan 0.000 0.216 521 P C 0.740 178.058 177.300 0.030 0.000 1.154 521 P CA 1.706 64.829 63.100 0.038 0.000 0.865 521 P CB -0.101 31.618 31.700 0.031 0.000 0.789 522 K N -1.052 119.364 120.400 0.028 0.000 2.209 522 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 522 K C 1.339 177.953 176.600 0.024 0.000 1.048 522 K CA 1.546 57.847 56.287 0.024 0.000 0.940 522 K CB -0.701 31.813 32.500 0.024 0.000 0.729 522 K HN 0.090 nan 8.250 nan 0.000 0.451 523 D N 1.493 121.912 120.400 0.031 0.000 2.149 523 D HA -0.055 4.585 4.640 -0.001 0.000 0.201 523 D C 2.059 178.368 176.300 0.015 0.000 0.972 523 D CA 0.986 55.005 54.000 0.031 0.000 0.835 523 D CB -0.027 40.800 40.800 0.045 0.000 0.966 523 D HN 0.287 nan 8.370 nan 0.000 0.476 524 I N 0.958 121.537 120.570 0.015 0.000 2.202 524 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 524 I C 2.434 178.541 176.117 -0.016 0.000 1.091 524 I CA 1.054 62.344 61.300 -0.017 0.000 1.368 524 I CB -0.255 37.736 38.000 -0.015 0.000 1.058 524 I HN -0.036 nan 8.210 nan 0.000 0.410 525 Q N 0.342 120.142 119.800 0.000 0.000 2.061 525 Q HA -0.252 4.088 4.340 -0.001 0.000 0.204 525 Q C 2.264 178.264 176.000 -0.000 0.000 0.984 525 Q CA 1.550 57.355 55.803 0.003 0.000 0.846 525 Q CB -0.297 28.446 28.738 0.010 0.000 0.902 525 Q HN 0.357 nan 8.270 nan 0.000 0.421 526 L N 0.531 121.754 121.223 0.001 0.000 2.083 526 L HA -0.119 4.220 4.340 -0.001 0.000 0.209 526 L C 2.080 178.940 176.870 -0.016 0.000 1.083 526 L CA 1.971 56.809 54.840 -0.003 0.000 0.752 526 L CB -0.691 41.370 42.059 0.002 0.000 0.899 526 L HN 0.145 nan 8.230 nan 0.000 0.433 527 A N -0.320 122.486 122.820 -0.022 0.000 1.873 527 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 527 A C 2.416 179.982 177.584 -0.031 0.000 1.186 527 A CA 1.658 53.673 52.037 -0.037 0.000 0.616 527 A CB -0.497 18.470 19.000 -0.055 0.000 0.823 527 A HN 0.493 nan 8.150 nan 0.000 0.442 528 R N -1.318 119.169 120.500 -0.023 0.000 2.115 528 R HA -0.048 4.291 4.340 -0.001 0.000 0.230 528 R C 2.414 178.716 176.300 0.003 0.000 1.111 528 R CA 0.960 57.059 56.100 -0.002 0.000 0.976 528 R CB -0.247 30.060 30.300 0.012 0.000 0.870 528 R HN 0.290 nan 8.270 nan 0.000 0.445 529 R N 1.676 122.175 120.500 -0.001 0.000 2.070 529 R HA -0.048 4.291 4.340 -0.001 0.000 0.233 529 R C 1.924 178.222 176.300 -0.004 0.000 1.137 529 R CA 1.596 57.696 56.100 -0.000 0.000 0.945 529 R CB -0.601 29.698 30.300 -0.001 0.000 0.845 529 R HN 0.230 nan 8.270 nan 0.000 0.430 530 I N 0.576 121.139 120.570 -0.011 0.000 2.614 530 I HA -0.189 3.980 4.170 -0.001 0.000 0.258 530 I C 2.182 178.292 176.117 -0.011 0.000 1.189 530 I CA 0.956 62.246 61.300 -0.015 0.000 1.462 530 I CB -0.120 37.863 38.000 -0.028 0.000 1.092 530 I HN 0.107 nan 8.210 nan 0.000 0.442 531 R N 0.627 121.123 120.500 -0.007 0.000 2.153 531 R HA 0.095 4.435 4.340 -0.001 0.000 0.218 531 R C 1.498 177.804 176.300 0.009 0.000 1.072 531 R CA 0.888 56.988 56.100 0.001 0.000 0.990 531 R CB -0.043 30.262 30.300 0.008 0.000 0.889 531 R HN 0.455 nan 8.270 nan 0.000 0.452 532 G N 0.932 109.737 108.800 0.009 0.000 2.154 532 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.186 532 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.186 532 G C 0.424 175.333 174.900 0.015 0.000 1.000 532 G CA 0.059 45.165 45.100 0.010 0.000 0.664 532 G HN 0.385 nan 8.290 nan 0.000 0.513 533 E N -0.405 119.809 120.200 0.023 0.000 2.318 533 E HA 0.105 4.454 4.350 -0.001 0.000 0.193 533 E C 1.211 177.822 176.600 0.019 0.000 0.998 533 E CA 0.190 56.607 56.400 0.028 0.000 0.859 533 E CB 0.256 29.990 29.700 0.058 0.000 0.812 533 E HN 0.428 nan 8.360 nan 0.000 0.492 534 R N 0.944 121.453 120.500 0.016 0.000 2.239 534 R HA 0.545 4.884 4.340 -0.001 0.000 0.332 534 R C -0.415 175.889 176.300 0.008 0.000 0.988 534 R CA 0.011 56.118 56.100 0.011 0.000 0.859 534 R CB 1.499 31.805 30.300 0.011 0.000 1.148 534 R HN 0.096 nan 8.270 nan 0.000 0.482 535 A N 0.000 122.824 122.820 0.007 0.000 2.254 535 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 535 A CA 0.000 52.040 52.037 0.005 0.000 0.836 535 A CB 0.000 19.003 19.000 0.004 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486