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 2yz8_1_A DATA FIRST_RESID 459 DATA SEQUENCE PVRFQEALKD LEVLEGGAAT LRCVLSSVAA PVKWCYGNNV LRPGDKYSLR DATA SEQUENCE QEGAXLELVV RNLRPQDSGR YSCSFGDQTT SATLTVTALP 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 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P C 0.000 177.310 177.300 0.017 0.000 1.155 459 P CA 0.000 63.113 63.100 0.022 0.000 0.800 459 P CB 0.000 31.710 31.700 0.017 0.000 0.726 460 V N 2.997 122.940 119.914 0.048 0.000 2.508 460 V HA 0.391 4.512 4.120 0.002 0.000 0.281 460 V C 0.609 176.673 176.094 -0.049 0.000 1.041 460 V CA 0.214 62.500 62.300 -0.023 0.000 1.016 460 V CB 0.446 32.227 31.823 -0.071 0.000 0.984 460 V HN 0.503 nan 8.190 nan 0.000 0.478 461 R N 2.892 123.320 120.500 -0.121 0.000 2.807 461 R HA 0.549 4.891 4.340 0.002 0.000 0.276 461 R C -0.932 175.246 176.300 -0.203 0.000 0.979 461 R CA -0.851 55.187 56.100 -0.103 0.000 0.928 461 R CB 1.190 31.484 30.300 -0.009 0.000 1.191 461 R HN 0.517 nan 8.270 nan 0.000 0.471 462 F N 2.244 122.188 119.950 -0.010 0.000 2.490 462 F HA 0.024 4.552 4.527 0.002 0.000 0.357 462 F C 1.897 177.687 175.800 -0.018 0.000 1.166 462 F CA 0.370 58.354 58.000 -0.027 0.000 1.116 462 F CB 0.714 39.694 39.000 -0.033 0.000 1.171 462 F HN 0.548 nan 8.300 nan 0.000 0.576 463 Q N 1.442 121.300 119.800 0.097 0.000 2.123 463 Q HA -0.088 4.253 4.340 0.002 0.000 0.199 463 Q C -0.110 175.939 176.000 0.081 0.000 0.966 463 Q CA 1.120 56.960 55.803 0.062 0.000 0.845 463 Q CB 0.422 29.172 28.738 0.020 0.000 0.907 463 Q HN 0.499 nan 8.270 nan 0.000 0.439 464 E N -0.270 119.996 120.200 0.109 0.000 2.191 464 E HA 0.593 4.944 4.350 0.002 0.000 0.263 464 E C -1.201 175.461 176.600 0.102 0.000 0.881 464 E CA -0.074 56.379 56.400 0.090 0.000 0.757 464 E CB 1.689 31.431 29.700 0.071 0.000 1.147 464 E HN 0.470 nan 8.360 nan 0.000 0.414 465 A N 2.875 125.728 122.820 0.057 0.000 2.386 465 A HA 0.499 4.821 4.320 0.002 0.000 0.248 465 A C 0.440 178.019 177.584 -0.009 0.000 1.082 465 A CA -0.401 51.634 52.037 -0.004 0.000 0.789 465 A CB 0.104 19.097 19.000 -0.011 0.000 1.025 465 A HN 0.803 nan 8.150 nan 0.000 0.490 466 L N 1.213 122.399 121.223 -0.061 0.000 2.514 466 L HA 0.072 4.414 4.340 0.002 0.000 0.280 466 L C 0.607 177.489 176.870 0.020 0.000 1.223 466 L CA 0.263 55.104 54.840 0.002 0.000 0.864 466 L CB 0.255 42.313 42.059 -0.001 0.000 1.118 466 L HN 0.652 nan 8.230 nan 0.000 0.494 467 K N 1.273 121.698 120.400 0.042 0.000 2.164 467 K HA 0.258 4.579 4.320 0.002 0.000 0.258 467 K C -0.859 175.767 176.600 0.044 0.000 0.951 467 K CA -1.007 55.301 56.287 0.036 0.000 0.844 467 K CB 1.562 34.081 32.500 0.032 0.000 1.099 467 K HN 0.475 nan 8.250 nan 0.000 0.435 468 D N 2.089 122.513 120.400 0.041 0.000 2.458 468 D HA 0.207 4.848 4.640 0.002 0.000 0.243 468 D C -0.139 176.185 176.300 0.040 0.000 1.146 468 D CA 0.131 54.160 54.000 0.048 0.000 0.877 468 D CB 0.274 41.098 40.800 0.041 0.000 1.176 468 D HN 0.192 nan 8.370 nan 0.000 0.461 469 L N 0.295 121.545 121.223 0.044 0.000 2.354 469 L HA 0.576 4.917 4.340 0.002 0.000 0.264 469 L C -0.060 176.829 176.870 0.032 0.000 1.008 469 L CA -0.958 53.899 54.840 0.028 0.000 0.819 469 L CB 1.225 43.291 42.059 0.012 0.000 1.339 469 L HN 0.201 nan 8.230 nan 0.000 0.420 470 E N 0.972 121.185 120.200 0.021 0.000 2.218 470 E HA 0.730 5.082 4.350 0.002 0.000 0.263 470 E C -1.846 174.760 176.600 0.010 0.000 0.879 470 E CA -0.527 55.886 56.400 0.021 0.000 0.762 470 E CB 2.065 31.777 29.700 0.020 0.000 1.166 470 E HN 0.556 nan 8.360 nan 0.000 0.415 471 V N 4.276 124.195 119.914 0.009 0.000 2.876 471 V HA 0.330 4.451 4.120 0.002 0.000 0.312 471 V C -0.187 175.907 176.094 -0.001 0.000 1.085 471 V CA -1.088 61.211 62.300 -0.002 0.000 0.945 471 V CB 1.845 33.659 31.823 -0.015 0.000 1.017 471 V HN 0.698 nan 8.190 nan 0.000 0.428 472 L N 2.167 123.387 121.223 -0.005 0.000 2.461 472 L HA 0.231 4.572 4.340 0.002 0.000 0.272 472 L C 0.861 177.725 176.870 -0.009 0.000 1.197 472 L CA 0.615 55.451 54.840 -0.005 0.000 0.836 472 L CB -0.026 42.028 42.059 -0.008 0.000 1.105 472 L HN 0.845 nan 8.230 nan 0.000 0.477 473 E N 0.946 121.142 120.200 -0.006 0.000 2.442 473 E HA 0.181 4.532 4.350 0.002 0.000 0.262 473 E C 0.989 177.579 176.600 -0.017 0.000 1.004 473 E CA 0.866 57.260 56.400 -0.010 0.000 0.928 473 E CB 0.385 30.081 29.700 -0.006 0.000 0.937 473 E HN 0.783 nan 8.360 nan 0.000 0.446 474 G N 2.464 111.249 108.800 -0.025 0.000 2.241 474 G HA2 -0.271 3.691 3.960 0.002 0.000 0.244 474 G HA3 -0.271 3.691 3.960 0.002 0.000 0.244 474 G C 0.569 175.448 174.900 -0.036 0.000 0.998 474 G CA 0.237 45.319 45.100 -0.030 0.000 0.621 474 G HN 0.868 nan 8.290 nan 0.000 0.519 475 G N 0.094 108.873 108.800 -0.036 0.000 2.624 475 G HA2 0.734 4.695 3.960 0.002 0.000 0.217 475 G HA3 0.734 4.695 3.960 0.002 0.000 0.217 475 G C 0.210 175.078 174.900 -0.054 0.000 1.506 475 G CA 0.628 45.704 45.100 -0.040 0.000 1.072 475 G HN 1.696 nan 8.290 nan 0.000 0.568 476 A N -1.600 121.185 122.820 -0.058 0.000 2.393 476 A HA 0.761 5.082 4.320 0.002 0.000 0.306 476 A C -0.233 177.304 177.584 -0.079 0.000 1.050 476 A CA 0.063 52.055 52.037 -0.075 0.000 0.724 476 A CB 1.496 20.451 19.000 -0.074 0.000 1.248 476 A HN 1.672 nan 8.150 nan 0.000 0.424 477 A N 1.677 124.435 122.820 -0.103 0.000 2.274 477 A HA 0.688 5.009 4.320 0.002 0.000 0.309 477 A C 0.052 177.550 177.584 -0.143 0.000 1.226 477 A CA -0.268 51.700 52.037 -0.115 0.000 0.853 477 A CB 0.161 19.078 19.000 -0.139 0.000 1.146 477 A HN 0.760 nan 8.150 nan 0.000 0.518 478 T N 4.000 118.484 114.554 -0.115 0.000 2.821 478 T HA 0.447 4.798 4.350 0.002 0.000 0.307 478 T C -0.535 174.100 174.700 -0.109 0.000 1.034 478 T CA -0.118 61.909 62.100 -0.122 0.000 0.953 478 T CB 0.020 68.840 68.868 -0.079 0.000 0.968 478 T HN 0.355 nan 8.240 nan 0.000 0.462 479 L N 4.331 125.454 121.223 -0.167 0.000 2.265 479 L HA 0.501 4.842 4.340 0.002 0.000 0.288 479 L C 0.641 177.531 176.870 0.033 0.000 1.058 479 L CA 0.059 54.851 54.840 -0.079 0.000 0.809 479 L CB 0.525 42.509 42.059 -0.126 0.000 1.179 479 L HN 0.389 nan 8.230 nan 0.000 0.429 480 R N 2.652 123.222 120.500 0.116 0.000 2.599 480 R HA 0.820 5.161 4.340 0.002 0.000 0.295 480 R C -0.955 175.461 176.300 0.193 0.000 0.963 480 R CA -0.604 55.595 56.100 0.165 0.000 0.883 480 R CB 1.922 32.274 30.300 0.087 0.000 1.171 480 R HN 0.874 nan 8.270 nan 0.000 0.450 481 C N -0.928 118.514 119.300 0.236 0.000 3.285 481 C HA 0.870 5.331 4.460 0.002 0.000 0.320 481 C C -0.850 174.257 174.990 0.195 0.000 1.411 481 C CA -0.877 58.248 59.018 0.179 0.000 1.429 481 C CB 1.278 29.082 27.740 0.105 0.000 1.812 481 C HN 0.513 nan 8.230 nan 0.000 0.454 482 V N 1.518 121.551 119.914 0.198 0.000 2.686 482 V HA 0.529 4.650 4.120 0.002 0.000 0.306 482 V C -0.269 175.882 176.094 0.096 0.000 1.065 482 V CA -0.296 62.079 62.300 0.124 0.000 0.894 482 V CB 1.514 33.382 31.823 0.074 0.000 1.004 482 V HN 0.888 nan 8.190 nan 0.000 0.424 483 L N 2.552 123.747 121.223 -0.047 0.000 2.416 483 L HA 0.389 4.731 4.340 0.002 0.000 0.262 483 L C 1.605 178.391 176.870 -0.141 0.000 1.093 483 L CA -0.137 54.573 54.840 -0.216 0.000 0.801 483 L CB 1.725 43.559 42.059 -0.375 0.000 1.191 483 L HN 0.855 nan 8.230 nan 0.000 0.459 484 S N -1.389 114.215 115.700 -0.161 0.000 2.522 484 S HA 0.040 4.511 4.470 0.002 0.000 0.227 484 S C 0.507 175.047 174.600 -0.100 0.000 0.986 484 S CA 0.245 58.386 58.200 -0.098 0.000 0.929 484 S CB -0.247 62.907 63.200 -0.077 0.000 0.769 484 S HN 0.723 nan 8.310 nan 0.000 0.529 485 S N -0.556 115.057 115.700 -0.146 0.000 2.615 485 S HA 0.572 5.043 4.470 0.002 0.000 0.269 485 S C -0.942 173.556 174.600 -0.170 0.000 1.161 485 S CA -0.967 57.157 58.200 -0.126 0.000 0.817 485 S CB 1.166 64.307 63.200 -0.099 0.000 1.131 485 S HN 0.103 nan 8.310 nan 0.000 0.467 486 V N 1.544 121.381 119.914 -0.127 0.000 2.403 486 V HA 0.576 4.698 4.120 0.002 0.000 0.265 486 V C 0.601 176.592 176.094 -0.171 0.000 1.034 486 V CA 0.821 63.043 62.300 -0.130 0.000 1.036 486 V CB -0.724 31.055 31.823 -0.074 0.000 1.032 486 V HN 1.152 nan 8.190 nan 0.000 0.478 487 A N 4.514 127.162 122.820 -0.287 0.000 2.556 487 A HA 1.052 5.373 4.320 0.002 0.000 0.294 487 A C -0.457 176.914 177.584 -0.355 0.000 1.091 487 A CA -0.107 51.709 52.037 -0.367 0.000 0.704 487 A CB 2.192 20.780 19.000 -0.687 0.000 1.300 487 A HN 1.495 nan 8.150 nan 0.000 0.406 488 A N 0.867 123.624 122.820 -0.104 0.000 2.601 488 A HA 0.893 5.214 4.320 0.002 0.000 0.291 488 A C -3.127 174.632 177.584 0.291 0.000 1.075 488 A CA -0.954 51.134 52.037 0.085 0.000 0.671 488 A CB 0.693 19.721 19.000 0.046 0.000 1.277 488 A HN 0.845 nan 8.150 nan 0.000 0.417 489 P HA 0.599 nan 4.420 nan 0.000 0.284 489 P C -0.300 177.186 177.300 0.310 0.000 1.258 489 P CA -0.334 62.895 63.100 0.215 0.000 0.824 489 P CB 1.327 33.114 31.700 0.144 0.000 1.038 490 V N -0.961 119.093 119.914 0.233 0.000 2.837 490 V HA 0.673 4.794 4.120 0.002 0.000 0.310 490 V C -0.011 176.160 176.094 0.128 0.000 1.059 490 V CA -0.753 61.669 62.300 0.203 0.000 1.004 490 V CB 1.384 33.258 31.823 0.084 0.000 1.045 490 V HN 0.400 nan 8.190 nan 0.000 0.465 491 K N 1.694 122.123 120.400 0.048 0.000 2.270 491 K HA 0.544 4.866 4.320 0.002 0.000 0.255 491 K C -1.400 175.175 176.600 -0.041 0.000 0.936 491 K CA -0.312 56.011 56.287 0.061 0.000 0.809 491 K CB 1.898 34.429 32.500 0.052 0.000 1.131 491 K HN 0.850 nan 8.250 nan 0.000 0.427 492 W N 0.344 121.682 121.300 0.062 0.000 2.551 492 W HA 0.597 5.258 4.660 0.001 0.000 0.330 492 W C -0.158 176.373 176.519 0.020 0.000 1.063 492 W CA -0.390 56.985 57.345 0.049 0.000 1.222 492 W CB 1.416 30.898 29.460 0.036 0.000 1.349 492 W HN 0.535 nan 8.180 nan 0.000 0.536 493 C N 2.186 121.655 119.300 0.282 0.000 2.712 493 C HA 0.426 4.887 4.460 0.002 0.000 0.308 493 C C -1.177 173.911 174.990 0.162 0.000 1.201 493 C CA -0.986 58.121 59.018 0.147 0.000 1.554 493 C CB 1.012 28.783 27.740 0.052 0.000 2.117 493 C HN 0.516 nan 8.230 nan 0.000 0.480 494 Y N 2.044 122.267 120.300 -0.129 0.000 2.356 494 Y HA 0.560 5.112 4.550 0.002 0.000 0.334 494 Y C 0.709 176.472 175.900 -0.228 0.000 0.958 494 Y CA 1.094 58.973 58.100 -0.368 0.000 1.196 494 Y CB 0.608 38.815 38.460 -0.422 0.000 1.137 494 Y HN 1.194 nan 8.280 nan 0.000 0.485 495 G N 5.220 113.675 108.800 -0.575 0.000 2.629 495 G HA2 -0.438 3.523 3.960 0.002 0.000 0.313 495 G HA3 -0.438 3.523 3.960 0.002 0.000 0.313 495 G C 0.595 175.378 174.900 -0.194 0.000 1.217 495 G CA 0.923 45.784 45.100 -0.399 0.000 0.994 495 G HN 0.760 nan 8.290 nan 0.000 0.549 496 N N 1.328 119.939 118.700 -0.149 0.000 2.270 496 N HA 0.178 4.919 4.740 0.002 0.000 0.198 496 N C 0.244 175.728 175.510 -0.043 0.000 1.117 496 N CA 0.123 53.126 53.050 -0.078 0.000 0.845 496 N CB 0.222 38.670 38.487 -0.065 0.000 0.980 496 N HN 0.389 nan 8.380 nan 0.000 0.486 497 N N 0.886 119.563 118.700 -0.038 0.000 2.414 497 N HA 0.115 4.856 4.740 0.002 0.000 0.256 497 N C -0.942 174.584 175.510 0.027 0.000 1.029 497 N CA -0.278 52.779 53.050 0.011 0.000 0.948 497 N CB 0.811 39.329 38.487 0.053 0.000 1.102 497 N HN -0.219 nan 8.380 nan 0.000 0.496 498 V N 4.882 124.813 119.914 0.028 0.000 2.508 498 V HA 0.150 4.271 4.120 0.002 0.000 0.281 498 V C 0.722 176.832 176.094 0.026 0.000 1.041 498 V CA -0.436 61.888 62.300 0.039 0.000 1.016 498 V CB 0.296 32.144 31.823 0.041 0.000 0.984 498 V HN 0.514 nan 8.190 nan 0.000 0.478 499 L N 5.982 127.208 121.223 0.005 0.000 2.395 499 L HA 0.508 4.849 4.340 0.002 0.000 0.269 499 L C 0.532 177.402 176.870 0.001 0.000 1.133 499 L CA -0.340 54.436 54.840 -0.107 0.000 0.812 499 L CB 0.623 42.463 42.059 -0.364 0.000 1.125 499 L HN 0.558 nan 8.230 nan 0.000 0.452 500 R N 2.330 122.855 120.500 0.041 0.000 2.460 500 R HA 0.399 4.740 4.340 0.002 0.000 0.303 500 R C -2.375 174.007 176.300 0.137 0.000 0.968 500 R CA -1.853 54.303 56.100 0.093 0.000 0.889 500 R CB 1.302 31.661 30.300 0.097 0.000 1.123 500 R HN 0.321 nan 8.270 nan 0.000 0.455 501 P HA 0.110 nan 4.420 nan 0.000 0.264 501 P C -0.255 177.103 177.300 0.098 0.000 1.193 501 P CA 0.113 63.276 63.100 0.105 0.000 0.763 501 P CB 1.045 32.789 31.700 0.074 0.000 0.810 502 G N 1.709 110.563 108.800 0.089 0.000 2.588 502 G HA2 0.117 4.078 3.960 0.002 0.000 0.281 502 G HA3 0.117 4.078 3.960 0.002 0.000 0.281 502 G C -0.204 174.696 174.900 -0.000 0.000 1.223 502 G CA -0.373 44.756 45.100 0.048 0.000 0.871 502 G HN 0.249 nan 8.290 nan 0.000 0.492 503 D N -0.450 119.931 120.400 -0.032 0.000 2.149 503 D HA 0.022 4.663 4.640 0.002 0.000 0.201 503 D C 2.072 178.291 176.300 -0.135 0.000 0.972 503 D CA 0.917 54.876 54.000 -0.068 0.000 0.835 503 D CB 0.223 40.987 40.800 -0.061 0.000 0.966 503 D HN 0.240 nan 8.370 nan 0.000 0.476 504 K N -0.602 119.667 120.400 -0.219 0.000 2.044 504 K HA -0.027 4.294 4.320 0.002 0.000 0.204 504 K C -0.256 176.007 176.600 -0.562 0.000 1.049 504 K CA 0.821 56.821 56.287 -0.479 0.000 0.945 504 K CB -0.012 32.031 32.500 -0.762 0.000 0.724 504 K HN 0.062 nan 8.250 nan 0.000 0.440 505 Y N -0.448 119.814 120.300 -0.064 0.000 2.364 505 Y HA 0.453 5.004 4.550 0.002 0.000 0.340 505 Y C -0.429 175.413 175.900 -0.097 0.000 0.975 505 Y CA -1.130 56.913 58.100 -0.096 0.000 1.089 505 Y CB 2.085 40.501 38.460 -0.073 0.000 1.192 505 Y HN -0.193 nan 8.280 nan 0.000 0.454 506 S N 3.565 119.269 115.700 0.007 0.000 2.498 506 S HA 0.660 5.131 4.470 0.002 0.000 0.317 506 S C -1.411 173.131 174.600 -0.097 0.000 1.090 506 S CA -0.545 57.635 58.200 -0.033 0.000 1.089 506 S CB 0.098 63.267 63.200 -0.052 0.000 0.997 506 S HN 0.512 nan 8.310 nan 0.000 0.470 507 L N 5.972 127.158 121.223 -0.061 0.000 2.265 507 L HA 0.587 4.928 4.340 0.002 0.000 0.289 507 L C 0.394 177.267 176.870 0.005 0.000 1.033 507 L CA 0.141 54.934 54.840 -0.080 0.000 0.814 507 L CB 1.136 43.214 42.059 0.030 0.000 1.203 507 L HN 0.606 nan 8.230 nan 0.000 0.423 508 R N 2.605 123.108 120.500 0.005 0.000 2.740 508 R HA 0.714 5.055 4.340 0.002 0.000 0.282 508 R C -0.974 175.382 176.300 0.093 0.000 0.969 508 R CA -0.878 55.244 56.100 0.038 0.000 0.918 508 R CB 2.443 32.744 30.300 0.001 0.000 1.175 508 R HN 0.507 nan 8.270 nan 0.000 0.464 509 Q N 0.479 120.325 119.800 0.076 0.000 2.331 509 Q HA 0.216 4.557 4.340 0.002 0.000 0.272 509 Q C -1.609 174.418 176.000 0.045 0.000 1.062 509 Q CA -0.397 55.453 55.803 0.078 0.000 0.806 509 Q CB 2.493 31.277 28.738 0.077 0.000 1.312 509 Q HN 0.398 nan 8.270 nan 0.000 0.431 510 E N 2.709 122.932 120.200 0.039 0.000 2.675 510 E HA 0.507 4.858 4.350 0.002 0.000 0.236 510 E C 0.242 176.849 176.600 0.012 0.000 1.059 510 E CA 0.329 56.742 56.400 0.022 0.000 0.775 510 E CB 0.524 30.237 29.700 0.021 0.000 1.356 510 E HN 1.085 nan 8.360 nan 0.000 0.403 511 G N 2.716 111.516 108.800 0.001 0.000 2.557 511 G HA2 -0.253 3.708 3.960 0.002 0.000 0.292 511 G HA3 -0.253 3.708 3.960 0.002 0.000 0.292 511 G C 0.891 175.772 174.900 -0.031 0.000 1.162 511 G CA 0.267 45.358 45.100 -0.015 0.000 0.964 511 G HN 1.581 nan 8.290 nan 0.000 0.541 515 E N 2.431 122.804 120.200 0.289 0.000 2.290 515 E HA 0.598 4.949 4.350 0.002 0.000 0.274 515 E C -2.067 174.360 176.600 -0.289 0.000 0.889 515 E CA -0.757 55.670 56.400 0.044 0.000 0.760 515 E CB 2.879 32.584 29.700 0.008 0.000 1.206 515 E HN 0.470 nan 8.360 nan 0.000 0.419 516 L N 5.089 125.916 121.223 -0.660 0.000 2.325 516 L HA 0.486 4.827 4.340 0.002 0.000 0.281 516 L C -1.686 174.912 176.870 -0.454 0.000 1.004 516 L CA -0.619 53.694 54.840 -0.878 0.000 0.823 516 L CB 1.673 42.767 42.059 -1.607 0.000 1.236 516 L HN 0.354 nan 8.230 nan 0.000 0.415 517 V N 5.916 125.654 119.914 -0.294 0.000 2.370 517 V HA 0.424 4.545 4.120 0.002 0.000 0.279 517 V C -0.259 175.743 176.094 -0.153 0.000 1.029 517 V CA -0.662 61.523 62.300 -0.192 0.000 0.870 517 V CB 1.532 33.276 31.823 -0.132 0.000 0.984 517 V HN 0.516 nan 8.190 nan 0.000 0.451 518 V N 6.383 126.196 119.914 -0.167 0.000 2.311 518 V HA 0.436 4.557 4.120 0.002 0.000 0.275 518 V C 0.466 176.459 176.094 -0.167 0.000 1.022 518 V CA -0.638 61.566 62.300 -0.160 0.000 0.830 518 V CB 0.685 32.410 31.823 -0.165 0.000 1.012 518 V HN 0.800 nan 8.190 nan 0.000 0.452 519 R N 3.056 123.442 120.500 -0.190 0.000 2.543 519 R HA 0.373 4.714 4.340 0.002 0.000 0.268 519 R C 0.303 176.515 176.300 -0.148 0.000 1.067 519 R CA -0.697 55.313 56.100 -0.149 0.000 1.142 519 R CB 0.234 30.454 30.300 -0.134 0.000 1.110 519 R HN 0.758 nan 8.270 nan 0.000 0.549 520 N N 0.517 119.152 118.700 -0.107 0.000 2.686 520 N HA -0.203 4.539 4.740 0.002 0.000 0.261 520 N C -1.032 174.425 175.510 -0.088 0.000 1.001 520 N CA 0.408 53.404 53.050 -0.090 0.000 0.764 520 N CB -1.053 37.380 38.487 -0.091 0.000 0.898 520 N HN 0.462 nan 8.380 nan 0.000 0.544 521 L N 0.263 121.440 121.223 -0.076 0.000 2.559 521 L HA 0.007 4.348 4.340 0.002 0.000 0.274 521 L C 1.085 177.930 176.870 -0.041 0.000 1.205 521 L CA 0.813 55.617 54.840 -0.060 0.000 0.907 521 L CB 0.252 42.283 42.059 -0.046 0.000 1.153 521 L HN 0.288 nan 8.230 nan 0.000 0.490 522 R N 4.333 124.812 120.500 -0.035 0.000 2.873 522 R HA 0.340 4.681 4.340 0.002 0.000 0.264 522 R C -1.753 174.549 176.300 0.003 0.000 1.026 522 R CA -1.698 54.391 56.100 -0.018 0.000 1.002 522 R CB 0.811 31.096 30.300 -0.025 0.000 1.174 522 R HN 0.267 nan 8.270 nan 0.000 0.488 523 P HA -0.160 nan 4.420 nan 0.000 0.218 523 P C 0.453 177.784 177.300 0.051 0.000 1.148 523 P CA 1.258 64.378 63.100 0.033 0.000 0.822 523 P CB 0.306 32.023 31.700 0.027 0.000 0.784 524 Q N -0.850 118.974 119.800 0.039 0.000 2.437 524 Q HA -0.103 4.239 4.340 0.002 0.000 0.210 524 Q C 1.323 177.354 176.000 0.051 0.000 0.972 524 Q CA 0.969 56.806 55.803 0.056 0.000 0.903 524 Q CB -0.596 28.164 28.738 0.036 0.000 0.967 524 Q HN 0.319 nan 8.270 nan 0.000 0.486 525 D N -0.178 120.233 120.400 0.018 0.000 2.348 525 D HA -0.017 4.624 4.640 0.002 0.000 0.211 525 D C 0.336 176.716 176.300 0.133 0.000 0.998 525 D CA 0.330 54.316 54.000 -0.025 0.000 0.873 525 D CB 0.081 40.870 40.800 -0.018 0.000 0.925 525 D HN 0.219 nan 8.370 nan 0.000 0.524 526 S N -0.272 115.537 115.700 0.183 0.000 2.593 526 S HA 0.541 5.013 4.470 0.002 0.000 0.269 526 S C 0.698 175.514 174.600 0.360 0.000 1.334 526 S CA 0.243 58.598 58.200 0.258 0.000 1.015 526 S CB 2.030 65.323 63.200 0.155 0.000 0.912 526 S HN 0.331 nan 8.310 nan 0.000 0.541 527 G N 1.112 110.109 108.800 0.329 0.000 2.302 527 G HA2 0.126 4.087 3.960 0.002 0.000 0.276 527 G HA3 0.126 4.087 3.960 0.002 0.000 0.276 527 G C -1.126 173.863 174.900 0.147 0.000 1.316 527 G CA -0.852 44.357 45.100 0.182 0.000 0.988 527 G HN 0.905 nan 8.290 nan 0.000 0.479 528 R N -0.086 120.366 120.500 -0.079 0.000 2.254 528 R HA 0.646 4.987 4.340 0.002 0.000 0.318 528 R C -1.031 175.195 176.300 -0.124 0.000 1.031 528 R CA -0.417 55.661 56.100 -0.038 0.000 0.905 528 R CB 0.280 30.526 30.300 -0.089 0.000 1.050 528 R HN 0.491 nan 8.270 nan 0.000 0.456 529 Y N 1.197 121.580 120.300 0.137 0.000 2.509 529 Y HA 0.457 5.008 4.550 0.002 0.000 0.341 529 Y C 0.035 176.006 175.900 0.119 0.000 1.038 529 Y CA -0.478 57.736 58.100 0.190 0.000 1.089 529 Y CB 2.683 41.299 38.460 0.260 0.000 1.241 529 Y HN 0.548 nan 8.280 nan 0.000 0.468 530 S N 0.508 116.370 115.700 0.269 0.000 2.564 530 S HA 0.555 5.026 4.470 0.002 0.000 0.274 530 S C -1.696 172.849 174.600 -0.092 0.000 1.124 530 S CA -0.707 57.517 58.200 0.040 0.000 0.869 530 S CB 1.872 65.054 63.200 -0.030 0.000 1.105 530 S HN 0.745 nan 8.310 nan 0.000 0.472 531 C N 2.849 121.884 119.300 -0.441 0.000 2.563 531 C HA 0.914 5.375 4.460 0.002 0.000 0.314 531 C C -0.522 174.230 174.990 -0.397 0.000 1.199 531 C CA -0.230 58.331 59.018 -0.761 0.000 1.564 531 C CB 0.539 27.447 27.740 -1.388 0.000 2.173 531 C HN 0.978 nan 8.230 nan 0.000 0.485 532 S N 3.821 119.472 115.700 -0.081 0.000 2.547 532 S HA 0.804 5.276 4.470 0.002 0.000 0.281 532 S C -1.141 173.628 174.600 0.282 0.000 1.118 532 S CA -0.474 57.831 58.200 0.175 0.000 0.947 532 S CB 1.496 64.721 63.200 0.041 0.000 1.053 532 S HN 0.887 nan 8.310 nan 0.000 0.482 533 F N 2.430 122.452 119.950 0.120 0.000 2.562 533 F HA 0.618 5.146 4.527 0.001 0.000 0.319 533 F C 0.842 176.615 175.800 -0.045 0.000 1.154 533 F CA 0.780 58.750 58.000 -0.049 0.000 0.931 533 F CB 1.128 39.986 39.000 -0.235 0.000 1.198 533 F HN 1.260 nan 8.300 nan 0.000 0.444 534 G N 5.313 113.715 108.800 -0.664 0.000 2.634 534 G HA2 -0.439 3.522 3.960 0.002 0.000 0.318 534 G HA3 -0.439 3.522 3.960 0.002 0.000 0.318 534 G C 0.573 175.363 174.900 -0.184 0.000 1.207 534 G CA 0.822 45.639 45.100 -0.472 0.000 0.987 534 G HN 0.883 nan 8.290 nan 0.000 0.547 535 D N 0.858 121.193 120.400 -0.108 0.000 2.350 535 D HA 0.167 4.808 4.640 0.002 0.000 0.213 535 D C 0.901 177.216 176.300 0.025 0.000 1.031 535 D CA 0.627 54.605 54.000 -0.036 0.000 0.861 535 D CB 0.012 40.794 40.800 -0.031 0.000 0.926 535 D HN 0.464 nan 8.370 nan 0.000 0.520 536 Q N 0.637 120.482 119.800 0.075 0.000 2.235 536 Q HA 0.472 4.813 4.340 0.002 0.000 0.250 536 Q C 0.219 176.409 176.000 0.315 0.000 0.909 536 Q CA -0.035 55.880 55.803 0.185 0.000 0.910 536 Q CB 1.875 30.728 28.738 0.192 0.000 1.223 536 Q HN 0.327 nan 8.270 nan 0.000 0.432 537 T N -1.816 112.883 114.554 0.242 0.000 2.900 537 T HA 0.697 5.048 4.350 0.002 0.000 0.303 537 T C -0.533 174.053 174.700 -0.190 0.000 1.142 537 T CA -0.715 61.414 62.100 0.048 0.000 1.007 537 T CB 2.322 71.177 68.868 -0.021 0.000 1.156 537 T HN 0.425 nan 8.240 nan 0.000 0.490 538 T N 0.142 114.365 114.554 -0.551 0.000 2.903 538 T HA 0.753 5.104 4.350 0.002 0.000 0.299 538 T C -1.460 173.046 174.700 -0.323 0.000 1.093 538 T CA -0.416 61.395 62.100 -0.481 0.000 1.002 538 T CB 1.755 70.180 68.868 -0.738 0.000 1.127 538 T HN 1.096 nan 8.240 nan 0.000 0.488 539 S N 0.916 116.515 115.700 -0.169 0.000 2.537 539 S HA 0.861 5.333 4.470 0.002 0.000 0.270 539 S C -1.423 173.173 174.600 -0.007 0.000 1.142 539 S CA 0.080 58.241 58.200 -0.065 0.000 0.870 539 S CB 1.182 64.352 63.200 -0.051 0.000 1.112 539 S HN 1.381 nan 8.310 nan 0.000 0.466 540 A N 1.692 124.549 122.820 0.062 0.000 2.588 540 A HA 0.899 5.220 4.320 0.002 0.000 0.290 540 A C -0.461 177.204 177.584 0.136 0.000 1.136 540 A CA -0.367 51.718 52.037 0.079 0.000 0.681 540 A CB 1.079 20.124 19.000 0.075 0.000 1.282 540 A HN 1.295 nan 8.150 nan 0.000 0.421 541 T N -1.213 113.413 114.554 0.121 0.000 2.888 541 T HA 0.620 4.971 4.350 0.002 0.000 0.284 541 T C -0.759 174.046 174.700 0.174 0.000 1.017 541 T CA -0.520 61.674 62.100 0.157 0.000 1.022 541 T CB 1.237 70.165 68.868 0.099 0.000 1.013 541 T HN 1.411 nan 8.240 nan 0.000 0.465 542 L N 2.409 123.783 121.223 0.252 0.000 2.287 542 L HA 0.610 4.951 4.340 0.002 0.000 0.287 542 L C -0.333 176.632 176.870 0.158 0.000 1.022 542 L CA -0.012 54.944 54.840 0.193 0.000 0.814 542 L CB 1.352 43.556 42.059 0.242 0.000 1.217 542 L HN 0.901 nan 8.230 nan 0.000 0.420 543 T N 4.712 119.324 114.554 0.097 0.000 2.795 543 T HA 0.579 4.930 4.350 0.002 0.000 0.282 543 T C -0.524 174.212 174.700 0.059 0.000 0.980 543 T CA -0.355 61.791 62.100 0.076 0.000 1.012 543 T CB 1.371 70.272 68.868 0.054 0.000 0.936 543 T HN 0.370 nan 8.240 nan 0.000 0.457 544 V N 3.943 123.892 119.914 0.057 0.000 2.398 544 V HA 0.430 4.551 4.120 0.002 0.000 0.286 544 V C 0.361 176.472 176.094 0.028 0.000 1.026 544 V CA -0.665 61.658 62.300 0.038 0.000 0.868 544 V CB 1.755 33.602 31.823 0.040 0.000 0.982 544 V HN 0.947 nan 8.190 nan 0.000 0.443 545 T N 4.325 118.890 114.554 0.018 0.000 2.795 545 T HA 0.617 4.968 4.350 0.002 0.000 0.282 545 T C 0.334 175.040 174.700 0.009 0.000 0.980 545 T CA -0.198 61.910 62.100 0.014 0.000 1.012 545 T CB 1.530 70.405 68.868 0.011 0.000 0.936 545 T HN 0.925 nan 8.240 nan 0.000 0.457 546 A N 3.619 126.444 122.820 0.009 0.000 2.498 546 A HA 0.436 4.757 4.320 0.002 0.000 0.239 546 A C 0.245 177.830 177.584 0.002 0.000 1.068 546 A CA -0.322 51.719 52.037 0.005 0.000 0.766 546 A CB -0.098 18.905 19.000 0.006 0.000 1.003 546 A HN 0.878 nan 8.150 nan 0.000 0.497 547 L N 3.950 125.173 121.223 -0.001 0.000 2.331 547 L HA 0.267 4.608 4.340 0.002 0.000 0.278 547 L C -1.017 175.852 176.870 -0.002 0.000 1.106 547 L CA -1.454 53.385 54.840 -0.002 0.000 0.824 547 L CB 0.626 42.682 42.059 -0.005 0.000 1.142 547 L HN 0.737 nan 8.230 nan 0.000 0.443 548 P HA 0.000 nan 4.420 nan 0.000 0.216 548 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 548 P CB 0.000 31.699 31.700 -0.001 0.000 0.726