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 3np5_1_B DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINISV VGPALTFRIR DATA SEQUENCE HNEQNLSLAD VTQQAGLVKS ELEAQTGLQI LQTGVGQRE 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 470 E HA 0.000 nan 4.350 nan 0.000 0.291 470 E C 0.000 176.652 176.600 0.086 0.000 1.382 470 E CA 0.000 56.412 56.400 0.019 0.000 0.976 470 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 471 Y N -1.695 118.571 120.300 -0.056 0.000 2.588 471 Y HA 0.814 5.366 4.550 0.003 0.000 0.343 471 Y C -0.262 175.494 175.900 -0.241 0.000 1.065 471 Y CA -1.024 56.992 58.100 -0.140 0.000 1.038 471 Y CB 1.354 39.754 38.460 -0.100 0.000 1.297 471 Y HN 0.520 nan 8.280 nan 0.000 0.467 472 G N 1.005 109.517 108.800 -0.481 0.000 2.410 472 G HA2 0.544 4.509 3.960 0.008 0.000 0.330 472 G HA3 0.544 4.509 3.960 0.008 0.000 0.330 472 G C -1.960 172.584 174.900 -0.594 0.000 1.142 472 G CA -0.865 43.765 45.100 -0.782 0.000 0.902 472 G HN 0.930 nan 8.290 nan 0.000 0.491 473 Y N -0.968 119.212 120.300 -0.201 0.000 2.534 473 Y HA 0.776 5.329 4.550 0.005 0.000 0.345 473 Y C -1.017 174.965 175.900 0.137 0.000 1.031 473 Y CA -2.041 56.081 58.100 0.037 0.000 1.022 473 Y CB 1.549 40.080 38.460 0.118 0.000 1.292 473 Y HN 0.413 nan 8.280 nan 0.000 0.459 474 I N 3.810 124.594 120.570 0.357 0.000 2.468 474 I HA 0.402 4.576 4.170 0.008 0.000 0.285 474 I C -1.092 175.161 176.117 0.227 0.000 1.039 474 I CA -1.160 60.288 61.300 0.247 0.000 1.074 474 I CB 2.071 40.170 38.000 0.166 0.000 1.228 474 I HN 0.491 nan 8.210 nan 0.000 0.436 475 V N 4.920 124.965 119.914 0.218 0.000 2.465 475 V HA 0.406 4.531 4.120 0.008 0.000 0.279 475 V C 0.664 176.809 176.094 0.085 0.000 1.045 475 V CA -0.277 62.102 62.300 0.132 0.000 0.938 475 V CB 1.331 33.223 31.823 0.115 0.000 0.986 475 V HN 0.885 nan 8.190 nan 0.000 0.467 476 T N -0.133 114.456 114.554 0.057 0.000 2.919 476 T HA 0.351 4.706 4.350 0.008 0.000 0.282 476 T C 0.548 175.265 174.700 0.027 0.000 1.020 476 T CA -0.276 61.846 62.100 0.037 0.000 0.994 476 T CB 1.629 70.513 68.868 0.026 0.000 1.180 476 T HN 0.683 nan 8.240 nan 0.000 0.566 477 D N -0.794 119.618 120.400 0.020 0.000 2.328 477 D HA -0.014 4.631 4.640 0.008 0.000 0.226 477 D C -0.002 176.304 176.300 0.010 0.000 1.066 477 D CA -0.037 53.971 54.000 0.014 0.000 0.861 477 D CB -0.025 40.782 40.800 0.012 0.000 0.912 477 D HN 0.371 nan 8.370 nan 0.000 0.521 478 Q N 0.855 120.661 119.800 0.010 0.000 2.322 478 Q HA 0.291 4.636 4.340 0.008 0.000 0.256 478 Q C -0.643 175.361 176.000 0.006 0.000 0.960 478 Q CA -0.273 55.534 55.803 0.006 0.000 0.934 478 Q CB 1.905 30.646 28.738 0.004 0.000 1.200 478 Q HN 0.074 nan 8.270 nan 0.000 0.435 479 K N 4.198 124.600 120.400 0.003 0.000 2.530 479 K HA 0.377 4.702 4.320 0.008 0.000 0.230 479 K C -2.377 174.223 176.600 -0.000 0.000 1.002 479 K CA -1.149 55.139 56.287 0.002 0.000 1.014 479 K CB 0.641 33.142 32.500 0.001 0.000 1.286 479 K HN 0.316 nan 8.250 nan 0.000 0.480 480 P HA 0.314 nan 4.420 nan 0.000 0.284 480 P C -1.253 176.048 177.300 0.001 0.000 1.287 480 P CA -0.934 62.166 63.100 0.000 0.000 0.824 480 P CB 0.800 32.499 31.700 -0.002 0.000 1.180 481 L N 1.035 122.260 121.223 0.003 0.000 2.331 481 L HA 0.312 4.657 4.340 0.008 0.000 0.278 481 L C 0.445 177.314 176.870 -0.000 0.000 1.106 481 L CA 0.100 54.942 54.840 0.003 0.000 0.824 481 L CB 0.444 42.509 42.059 0.010 0.000 1.142 481 L HN 0.588 nan 8.230 nan 0.000 0.443 482 S N 4.187 119.884 115.700 -0.004 0.000 2.592 482 S HA 0.164 4.639 4.470 0.008 0.000 0.271 482 S C 1.015 175.609 174.600 -0.009 0.000 1.326 482 S CA -0.446 57.750 58.200 -0.006 0.000 1.024 482 S CB 0.919 64.114 63.200 -0.008 0.000 0.921 482 S HN 0.788 nan 8.310 nan 0.000 0.527 483 L N 2.772 123.990 121.223 -0.008 0.000 2.046 483 L HA 0.051 4.395 4.340 0.008 0.000 0.208 483 L C 2.620 179.478 176.870 -0.020 0.000 1.077 483 L CA 2.419 57.252 54.840 -0.011 0.000 0.747 483 L CB -1.504 40.551 42.059 -0.007 0.000 0.896 483 L HN 0.962 nan 8.230 nan 0.000 0.432 484 A N -0.407 122.402 122.820 -0.019 0.000 1.917 484 A HA -0.213 4.112 4.320 0.008 0.000 0.219 484 A C 2.440 180.004 177.584 -0.033 0.000 1.182 484 A CA 2.272 54.295 52.037 -0.024 0.000 0.633 484 A CB -1.245 17.744 19.000 -0.018 0.000 0.819 484 A HN 0.614 nan 8.150 nan 0.000 0.448 485 A N -0.808 121.995 122.820 -0.030 0.000 1.897 485 A HA 0.231 4.555 4.320 0.008 0.000 0.215 485 A C 2.449 180.003 177.584 -0.051 0.000 1.181 485 A CA 1.721 53.737 52.037 -0.036 0.000 0.620 485 A CB -1.399 17.587 19.000 -0.024 0.000 0.821 485 A HN 0.754 nan 8.150 nan 0.000 0.443 486 G N -0.373 108.401 108.800 -0.043 0.000 2.446 486 G HA2 -0.172 3.792 3.960 0.008 0.000 0.217 486 G HA3 -0.172 3.792 3.960 0.008 0.000 0.217 486 G C 1.506 176.341 174.900 -0.107 0.000 1.168 486 G CA 1.370 46.435 45.100 -0.058 0.000 0.771 486 G HN 0.314 nan 8.290 nan 0.000 0.551 487 V N 0.646 120.507 119.914 -0.089 0.000 2.427 487 V HA -0.096 4.029 4.120 0.008 0.000 0.248 487 V C 2.698 178.714 176.094 -0.129 0.000 1.051 487 V CA 2.131 64.365 62.300 -0.111 0.000 1.048 487 V CB -0.214 31.570 31.823 -0.064 0.000 0.666 487 V HN 0.318 nan 8.190 nan 0.000 0.456 488 K N 0.473 120.812 120.400 -0.101 0.000 2.026 488 K HA -0.102 4.223 4.320 0.008 0.000 0.208 488 K C 1.944 178.459 176.600 -0.142 0.000 1.048 488 K CA 1.569 57.797 56.287 -0.098 0.000 0.929 488 K CB -0.652 31.807 32.500 -0.069 0.000 0.713 488 K HN 0.357 nan 8.250 nan 0.000 0.439 489 L N 0.196 121.325 121.223 -0.156 0.000 2.013 489 L HA -0.227 4.118 4.340 0.008 0.000 0.212 489 L C 2.328 179.010 176.870 -0.314 0.000 1.073 489 L CA 1.367 56.087 54.840 -0.199 0.000 0.753 489 L CB -0.374 41.585 42.059 -0.166 0.000 0.890 489 L HN 0.231 nan 8.230 nan 0.000 0.432 490 L N -0.781 120.197 121.223 -0.408 0.000 2.093 490 L HA -0.219 4.125 4.340 0.008 0.000 0.208 490 L C 2.472 179.071 176.870 -0.453 0.000 1.085 490 L CA 1.283 55.697 54.840 -0.710 0.000 0.755 490 L CB -0.402 41.140 42.059 -0.862 0.000 0.904 490 L HN 0.317 nan 8.230 nan 0.000 0.435 491 E N 0.239 120.292 120.200 -0.246 0.000 2.072 491 E HA -0.196 4.159 4.350 0.008 0.000 0.191 491 E C 2.222 178.748 176.600 -0.124 0.000 0.985 491 E CA 1.116 57.446 56.400 -0.117 0.000 0.801 491 E CB -0.067 29.586 29.700 -0.077 0.000 0.750 491 E HN 0.439 nan 8.360 nan 0.000 0.452 492 I N 0.764 121.214 120.570 -0.200 0.000 2.226 492 I HA -0.247 3.928 4.170 0.008 0.000 0.245 492 I C 2.358 178.170 176.117 -0.509 0.000 1.100 492 I CA 0.525 61.627 61.300 -0.330 0.000 1.374 492 I CB -0.167 37.640 38.000 -0.322 0.000 1.057 492 I HN 0.134 nan 8.210 nan 0.000 0.413 493 L N 1.214 122.223 121.223 -0.356 0.000 2.042 493 L HA -0.169 4.175 4.340 0.008 0.000 0.210 493 L C 2.549 179.417 176.870 -0.003 0.000 1.076 493 L CA 2.179 56.886 54.840 -0.221 0.000 0.749 493 L CB -0.991 40.926 42.059 -0.238 0.000 0.893 493 L HN 0.218 nan 8.230 nan 0.000 0.432 494 A N -1.050 121.828 122.820 0.097 0.000 1.902 494 A HA -0.258 4.066 4.320 0.008 0.000 0.217 494 A C 2.354 180.023 177.584 0.141 0.000 1.181 494 A CA 1.812 53.995 52.037 0.243 0.000 0.623 494 A CB -0.692 18.489 19.000 0.302 0.000 0.818 494 A HN 0.615 nan 8.150 nan 0.000 0.443 495 E N -1.332 118.936 120.200 0.114 0.000 2.152 495 E HA -0.214 4.140 4.350 0.008 0.000 0.192 495 E C 1.748 178.552 176.600 0.340 0.000 0.983 495 E CA 0.924 57.439 56.400 0.192 0.000 0.818 495 E CB -0.114 29.681 29.700 0.158 0.000 0.758 495 E HN 0.733 nan 8.360 nan 0.000 0.467 496 H N -0.624 118.488 119.070 0.070 0.000 2.428 496 H HA -0.074 4.487 4.556 0.008 0.000 0.296 496 H C 1.995 177.240 175.328 -0.138 0.000 1.062 496 H CA 1.448 57.509 56.048 0.022 0.000 1.350 496 H CB -0.126 29.635 29.762 -0.002 0.000 1.403 496 H HN 0.186 nan 8.280 nan 0.000 0.533 497 V N -1.852 118.070 119.914 0.014 0.000 3.633 497 V HA 0.103 4.228 4.120 0.008 0.000 0.283 497 V C -0.096 175.922 176.094 -0.127 0.000 1.305 497 V CA 0.198 62.405 62.300 -0.155 0.000 1.153 497 V CB -1.172 30.629 31.823 -0.038 0.000 0.950 497 V HN 0.626 nan 8.190 nan 0.000 0.432 498 H N -1.173 117.930 119.070 0.055 0.000 2.862 498 H HA -0.146 4.414 4.556 0.008 0.000 0.290 498 H C 0.299 175.631 175.328 0.006 0.000 1.211 498 H CA 0.620 56.686 56.048 0.029 0.000 1.140 498 H CB -1.629 28.142 29.762 0.016 0.000 1.341 498 H HN 0.528 nan 8.280 nan 0.000 0.392 499 M N -0.102 119.555 119.600 0.096 0.000 2.777 499 M HA 0.331 4.816 4.480 0.008 0.000 0.307 499 M C 0.633 176.944 176.300 0.018 0.000 1.228 499 M CA -0.763 54.547 55.300 0.017 0.000 0.871 499 M CB 2.056 34.614 32.600 -0.070 0.000 1.721 499 M HN 0.112 nan 8.290 nan 0.000 0.487 500 S N 0.120 115.810 115.700 -0.016 0.000 2.549 500 S HA 0.069 4.543 4.470 0.008 0.000 0.283 500 S C 1.012 175.626 174.600 0.023 0.000 1.320 500 S CA -0.242 57.958 58.200 -0.001 0.000 1.058 500 S CB 0.664 63.852 63.200 -0.020 0.000 0.882 500 S HN 0.675 nan 8.310 nan 0.000 0.498 501 S N 4.177 119.923 115.700 0.076 0.000 2.387 501 S HA -0.115 4.360 4.470 0.008 0.000 0.230 501 S C 1.979 176.669 174.600 0.151 0.000 1.035 501 S CA 1.472 59.765 58.200 0.155 0.000 1.014 501 S CB -0.748 62.501 63.200 0.082 0.000 0.836 501 S HN 0.949 nan 8.310 nan 0.000 0.466 502 G N 0.517 109.353 108.800 0.059 0.000 2.625 502 G HA2 -0.076 3.888 3.960 0.008 0.000 0.214 502 G HA3 -0.076 3.888 3.960 0.008 0.000 0.214 502 G C 1.282 176.183 174.900 0.003 0.000 1.132 502 G CA 0.745 45.867 45.100 0.036 0.000 0.782 502 G HN 0.530 nan 8.290 nan 0.000 0.538 503 S N 0.064 115.726 115.700 -0.064 0.000 2.470 503 S HA 0.191 4.666 4.470 0.008 0.000 0.225 503 S C 0.341 174.824 174.600 -0.194 0.000 1.006 503 S CA -0.209 57.889 58.200 -0.170 0.000 0.934 503 S CB -0.062 62.977 63.200 -0.268 0.000 0.778 503 S HN 0.256 nan 8.310 nan 0.000 0.517 504 F N 2.766 122.708 119.950 -0.014 0.000 2.471 504 F HA 0.385 4.916 4.527 0.006 0.000 0.365 504 F C 0.460 176.289 175.800 0.049 0.000 1.095 504 F CA -0.915 57.091 58.000 0.010 0.000 1.174 504 F CB -0.057 38.877 39.000 -0.109 0.000 1.105 504 F HN 0.066 nan 8.300 nan 0.000 0.535 505 I N -0.458 120.271 120.570 0.266 0.000 3.264 505 I HA 0.586 4.761 4.170 0.008 0.000 0.309 505 I C 0.224 176.465 176.117 0.207 0.000 1.099 505 I CA -1.541 59.869 61.300 0.183 0.000 0.989 505 I CB 1.413 39.484 38.000 0.119 0.000 1.250 505 I HN 0.414 nan 8.210 nan 0.000 0.478 506 N N 1.149 119.931 118.700 0.138 0.000 2.686 506 N HA -0.182 4.563 4.740 0.008 0.000 0.261 506 N C -1.093 174.498 175.510 0.135 0.000 1.001 506 N CA 0.525 53.642 53.050 0.113 0.000 0.764 506 N CB -1.047 37.498 38.487 0.097 0.000 0.898 506 N HN 0.612 nan 8.380 nan 0.000 0.544 507 I N 0.574 121.222 120.570 0.130 0.000 2.395 507 I HA 0.266 4.441 4.170 0.008 0.000 0.289 507 I C 0.355 176.519 176.117 0.078 0.000 1.023 507 I CA -0.181 61.200 61.300 0.136 0.000 1.350 507 I CB 1.320 39.383 38.000 0.104 0.000 1.409 507 I HN 0.182 nan 8.210 nan 0.000 0.507 508 S N 4.506 120.253 115.700 0.077 0.000 2.556 508 S HA 0.597 5.072 4.470 0.008 0.000 0.271 508 S C -0.754 173.872 174.600 0.042 0.000 1.135 508 S CA -0.811 57.411 58.200 0.038 0.000 0.858 508 S CB 2.352 65.555 63.200 0.005 0.000 1.114 508 S HN 0.463 nan 8.310 nan 0.000 0.468 509 V N -0.384 119.543 119.914 0.022 0.000 2.409 509 V HA 0.934 5.059 4.120 0.008 0.000 0.291 509 V C -0.961 175.136 176.094 0.004 0.000 1.020 509 V CA -0.604 61.707 62.300 0.019 0.000 0.848 509 V CB 0.971 32.802 31.823 0.014 0.000 0.990 509 V HN 0.605 nan 8.190 nan 0.000 0.430 510 V N 5.187 125.101 119.914 -0.000 0.000 2.577 510 V HA 0.909 5.034 4.120 0.008 0.000 0.303 510 V C 1.111 177.199 176.094 -0.008 0.000 1.042 510 V CA 0.462 62.755 62.300 -0.012 0.000 0.872 510 V CB 0.655 32.461 31.823 -0.028 0.000 0.998 510 V HN 1.694 nan 8.190 nan 0.000 0.423 511 G N 6.823 115.619 108.800 -0.008 0.000 2.611 511 G HA2 -0.208 3.756 3.960 0.008 0.000 0.301 511 G HA3 -0.208 3.756 3.960 0.008 0.000 0.301 511 G C -1.436 173.465 174.900 0.002 0.000 1.233 511 G CA 0.522 45.618 45.100 -0.006 0.000 0.993 511 G HN 0.652 nan 8.290 nan 0.000 0.553 512 P HA 0.466 nan 4.420 nan 0.000 0.262 512 P C 0.171 177.490 177.300 0.031 0.000 1.304 512 P CA 1.222 64.332 63.100 0.016 0.000 0.859 512 P CB 0.307 32.017 31.700 0.015 0.000 1.310 513 A N 0.894 123.733 122.820 0.031 0.000 2.292 513 A HA 0.546 4.871 4.320 0.008 0.000 0.319 513 A C -0.659 176.970 177.584 0.075 0.000 1.206 513 A CA -0.626 51.447 52.037 0.060 0.000 0.835 513 A CB 0.303 19.323 19.000 0.033 0.000 1.164 513 A HN 0.165 nan 8.150 nan 0.000 0.505 514 L N 3.450 124.748 121.223 0.125 0.000 2.272 514 L HA 0.706 5.051 4.340 0.008 0.000 0.289 514 L C 0.310 177.329 176.870 0.248 0.000 1.032 514 L CA 0.322 55.254 54.840 0.153 0.000 0.810 514 L CB 1.346 43.484 42.059 0.133 0.000 1.205 514 L HN 0.761 nan 8.230 nan 0.000 0.422 515 T N 1.957 116.634 114.554 0.205 0.000 2.932 515 T HA 0.891 5.246 4.350 0.008 0.000 0.289 515 T C -0.528 174.343 174.700 0.286 0.000 1.039 515 T CA -0.561 61.636 62.100 0.162 0.000 1.024 515 T CB 1.593 70.447 68.868 -0.022 0.000 1.090 515 T HN 0.681 nan 8.240 nan 0.000 0.496 516 F N -2.102 117.947 119.950 0.164 0.000 2.799 516 F HA 0.746 5.279 4.527 0.009 0.000 0.316 516 F C -1.242 174.693 175.800 0.224 0.000 1.155 516 F CA -1.458 56.647 58.000 0.175 0.000 0.916 516 F CB 1.131 40.249 39.000 0.198 0.000 1.294 516 F HN 0.646 nan 8.300 nan 0.000 0.447 517 R N 1.272 121.989 120.500 0.362 0.000 2.960 517 R HA 0.739 5.084 4.340 0.008 0.000 0.249 517 R C -1.581 174.926 176.300 0.345 0.000 1.192 517 R CA -1.105 55.153 56.100 0.263 0.000 1.035 517 R CB 2.711 33.108 30.300 0.163 0.000 1.234 517 R HN 0.923 nan 8.270 nan 0.000 0.493 518 I N 1.079 121.761 120.570 0.185 0.000 2.466 518 I HA 0.299 4.474 4.170 0.008 0.000 0.289 518 I C 0.037 176.171 176.117 0.028 0.000 1.026 518 I CA -0.929 60.404 61.300 0.055 0.000 1.078 518 I CB 1.729 39.719 38.000 -0.017 0.000 1.249 518 I HN 0.430 nan 8.210 nan 0.000 0.429 519 R N 5.593 126.082 120.500 -0.018 0.000 2.679 519 R HA 0.058 4.402 4.340 0.008 0.000 0.268 519 R C -0.350 175.929 176.300 -0.035 0.000 1.044 519 R CA -0.193 55.894 56.100 -0.021 0.000 1.105 519 R CB 0.374 30.603 30.300 -0.117 0.000 0.989 519 R HN 0.743 nan 8.270 nan 0.000 0.447 520 H N 2.412 121.472 119.070 -0.017 0.000 3.342 520 H HA -0.012 4.549 4.556 0.008 0.000 0.233 520 H C -0.471 174.841 175.328 -0.026 0.000 0.967 520 H CA -0.273 55.764 56.048 -0.019 0.000 1.404 520 H CB -0.490 29.266 29.762 -0.009 0.000 1.560 520 H HN 0.446 nan 8.280 nan 0.000 0.510 521 N N 3.418 122.090 118.700 -0.048 0.000 2.456 521 N HA 0.030 4.774 4.740 0.008 0.000 0.296 521 N C 0.370 175.861 175.510 -0.032 0.000 1.102 521 N CA -0.797 52.203 53.050 -0.083 0.000 0.924 521 N CB 1.565 39.990 38.487 -0.104 0.000 1.186 521 N HN 0.626 nan 8.380 nan 0.000 0.492 522 E N 0.769 120.949 120.200 -0.034 0.000 2.085 522 E HA -0.276 4.079 4.350 0.008 0.000 0.194 522 E C 1.365 177.962 176.600 -0.005 0.000 0.994 522 E CA 1.404 57.798 56.400 -0.010 0.000 0.801 522 E CB -0.021 29.672 29.700 -0.012 0.000 0.743 522 E HN 0.763 nan 8.360 nan 0.000 0.453 523 Q N 0.346 120.140 119.800 -0.011 0.000 2.291 523 Q HA -0.143 4.202 4.340 0.008 0.000 0.205 523 Q C 0.167 176.164 176.000 -0.006 0.000 0.970 523 Q CA 0.935 56.737 55.803 -0.001 0.000 0.876 523 Q CB 0.212 28.952 28.738 0.003 0.000 0.935 523 Q HN 0.147 nan 8.270 nan 0.000 0.455 524 N N -1.132 117.560 118.700 -0.012 0.000 2.901 524 N HA -0.166 4.578 4.740 0.008 0.000 0.248 524 N C -1.185 174.318 175.510 -0.012 0.000 1.044 524 N CA 0.745 53.792 53.050 -0.006 0.000 0.847 524 N CB -1.580 36.909 38.487 0.003 0.000 1.127 524 N HN 0.249 nan 8.380 nan 0.000 0.562 525 L N 1.327 122.534 121.223 -0.027 0.000 2.453 525 L HA 0.145 4.490 4.340 0.008 0.000 0.272 525 L C 1.468 178.323 176.870 -0.025 0.000 1.182 525 L CA 0.167 54.989 54.840 -0.030 0.000 0.858 525 L CB 0.624 42.655 42.059 -0.048 0.000 1.120 525 L HN 0.229 nan 8.230 nan 0.000 0.474 526 S N 2.454 118.149 115.700 -0.009 0.000 2.745 526 S HA 0.444 4.919 4.470 0.008 0.000 0.292 526 S C 0.889 175.503 174.600 0.023 0.000 1.127 526 S CA -0.920 57.281 58.200 0.002 0.000 1.007 526 S CB 1.054 64.254 63.200 0.000 0.000 1.165 526 S HN 0.548 nan 8.310 nan 0.000 0.544 527 L N 0.407 121.649 121.223 0.031 0.000 2.156 527 L HA 0.034 4.379 4.340 0.008 0.000 0.208 527 L C 2.981 179.862 176.870 0.018 0.000 1.095 527 L CA 1.280 56.153 54.840 0.054 0.000 0.770 527 L CB -0.930 41.125 42.059 -0.006 0.000 0.914 527 L HN 0.924 nan 8.230 nan 0.000 0.439 528 A N 0.074 122.886 122.820 -0.012 0.000 1.883 528 A HA -0.244 4.081 4.320 0.008 0.000 0.217 528 A C 1.913 179.495 177.584 -0.004 0.000 1.186 528 A CA 2.058 54.081 52.037 -0.024 0.000 0.624 528 A CB -0.508 18.477 19.000 -0.025 0.000 0.822 528 A HN 0.348 nan 8.150 nan 0.000 0.444 529 D N -0.153 120.251 120.400 0.008 0.000 2.097 529 D HA -0.133 4.512 4.640 0.008 0.000 0.195 529 D C 2.292 178.611 176.300 0.031 0.000 0.989 529 D CA 2.084 56.090 54.000 0.009 0.000 0.827 529 D CB -0.735 40.066 40.800 0.000 0.000 0.966 529 D HN 0.450 nan 8.370 nan 0.000 0.456 530 V N 0.007 119.965 119.914 0.073 0.000 2.307 530 V HA -0.190 3.934 4.120 0.008 0.000 0.245 530 V C 2.460 178.633 176.094 0.132 0.000 1.045 530 V CA 2.330 64.711 62.300 0.134 0.000 1.024 530 V CB -1.705 30.276 31.823 0.262 0.000 0.651 530 V HN 0.205 nan 8.190 nan 0.000 0.449 531 T N -1.935 112.691 114.554 0.121 0.000 2.821 531 T HA -0.255 4.100 4.350 0.008 0.000 0.267 531 T C 1.943 176.646 174.700 0.006 0.000 1.046 531 T CA 1.810 63.941 62.100 0.052 0.000 1.139 531 T CB -0.498 68.335 68.868 -0.059 0.000 0.871 531 T HN 0.502 nan 8.240 nan 0.000 0.454 532 Q N 1.044 120.845 119.800 0.002 0.000 2.050 532 Q HA -0.146 4.199 4.340 0.008 0.000 0.202 532 Q C 2.498 178.503 176.000 0.009 0.000 0.980 532 Q CA 1.966 57.767 55.803 -0.003 0.000 0.840 532 Q CB -0.386 28.349 28.738 -0.006 0.000 0.898 532 Q HN 0.660 nan 8.270 nan 0.000 0.424 533 Q N -0.542 119.269 119.800 0.018 0.000 2.124 533 Q HA -0.118 4.226 4.340 0.008 0.000 0.202 533 Q C 1.770 177.790 176.000 0.033 0.000 0.977 533 Q CA 1.773 57.590 55.803 0.022 0.000 0.850 533 Q CB -0.457 28.294 28.738 0.022 0.000 0.901 533 Q HN 0.437 nan 8.270 nan 0.000 0.429 534 A N -0.270 122.572 122.820 0.036 0.000 1.940 534 A HA -0.079 4.246 4.320 0.008 0.000 0.219 534 A C 2.239 179.837 177.584 0.022 0.000 1.176 534 A CA 1.607 53.660 52.037 0.027 0.000 0.631 534 A CB -1.249 17.766 19.000 0.025 0.000 0.814 534 A HN 0.567 nan 8.150 nan 0.000 0.446 535 G N -0.667 108.143 108.800 0.017 0.000 2.430 535 G HA2 -0.011 3.954 3.960 0.008 0.000 0.216 535 G HA3 -0.011 3.954 3.960 0.008 0.000 0.216 535 G C 1.519 176.429 174.900 0.017 0.000 1.146 535 G CA 0.766 45.875 45.100 0.014 0.000 0.793 535 G HN 0.420 nan 8.290 nan 0.000 0.537 536 L N 0.648 121.881 121.223 0.017 0.000 2.072 536 L HA -0.004 4.341 4.340 0.008 0.000 0.205 536 L C 2.233 179.116 176.870 0.023 0.000 1.079 536 L CA 0.853 55.703 54.840 0.016 0.000 0.752 536 L CB -0.149 41.916 42.059 0.010 0.000 0.906 536 L HN 0.236 nan 8.230 nan 0.000 0.436 537 V N -2.717 117.220 119.914 0.038 0.000 3.110 537 V HA 0.075 4.200 4.120 0.008 0.000 0.368 537 V C 1.674 177.801 176.094 0.056 0.000 1.332 537 V CA -0.208 62.125 62.300 0.055 0.000 1.287 537 V CB -0.635 31.250 31.823 0.103 0.000 1.277 537 V HN 0.437 nan 8.190 nan 0.000 0.502 538 K N -0.123 120.299 120.400 0.036 0.000 2.209 538 K HA -0.092 4.233 4.320 0.008 0.000 0.204 538 K C 1.893 178.510 176.600 0.028 0.000 1.048 538 K CA 1.838 58.142 56.287 0.028 0.000 0.940 538 K CB -0.447 32.066 32.500 0.023 0.000 0.729 538 K HN 0.402 nan 8.250 nan 0.000 0.451 539 S N 1.394 117.111 115.700 0.029 0.000 2.382 539 S HA -0.125 4.349 4.470 0.008 0.000 0.228 539 S C 1.690 176.311 174.600 0.034 0.000 1.027 539 S CA 1.545 59.761 58.200 0.026 0.000 0.991 539 S CB -0.152 63.061 63.200 0.021 0.000 0.823 539 S HN 0.468 nan 8.310 nan 0.000 0.469 540 E N 0.782 121.015 120.200 0.054 0.000 2.072 540 E HA -0.034 4.321 4.350 0.008 0.000 0.190 540 E C 2.093 178.739 176.600 0.076 0.000 0.982 540 E CA 0.724 57.174 56.400 0.083 0.000 0.803 540 E CB -0.270 29.512 29.700 0.137 0.000 0.755 540 E HN 0.395 nan 8.360 nan 0.000 0.453 541 L N 1.224 122.480 121.223 0.055 0.000 2.012 541 L HA -0.226 4.118 4.340 0.008 0.000 0.210 541 L C 2.391 179.255 176.870 -0.009 0.000 1.073 541 L CA 1.410 56.246 54.840 -0.006 0.000 0.748 541 L CB -0.368 41.674 42.059 -0.028 0.000 0.891 541 L HN 0.126 nan 8.230 nan 0.000 0.431 542 E N -0.018 120.185 120.200 0.005 0.000 2.038 542 E HA -0.238 4.117 4.350 0.008 0.000 0.195 542 E C 2.252 178.854 176.600 0.004 0.000 1.000 542 E CA 1.307 57.709 56.400 0.003 0.000 0.803 542 E CB -0.234 29.471 29.700 0.009 0.000 0.750 542 E HN 0.508 nan 8.360 nan 0.000 0.448 543 A N 0.883 123.710 122.820 0.012 0.000 2.015 543 A HA -0.167 4.158 4.320 0.008 0.000 0.219 543 A C 2.031 179.620 177.584 0.010 0.000 1.163 543 A CA 0.946 52.990 52.037 0.012 0.000 0.646 543 A CB -0.160 18.851 19.000 0.018 0.000 0.806 543 A HN 0.137 nan 8.150 nan 0.000 0.448 544 Q N -0.919 118.886 119.800 0.010 0.000 2.123 544 Q HA -0.074 4.271 4.340 0.008 0.000 0.199 544 Q C 1.409 177.401 176.000 -0.014 0.000 0.966 544 Q CA 1.820 57.624 55.803 0.002 0.000 0.845 544 Q CB -0.079 28.659 28.738 -0.001 0.000 0.907 544 Q HN 0.655 nan 8.270 nan 0.000 0.439 545 T N -1.516 113.026 114.554 -0.020 0.000 3.014 545 T HA 0.184 4.539 4.350 0.008 0.000 0.250 545 T C 0.868 175.558 174.700 -0.016 0.000 1.060 545 T CA 0.599 62.683 62.100 -0.026 0.000 1.040 545 T CB 0.601 69.445 68.868 -0.040 0.000 0.971 545 T HN 0.468 nan 8.240 nan 0.000 0.497 546 G N 2.102 110.897 108.800 -0.009 0.000 2.225 546 G HA2 -0.125 3.840 3.960 0.008 0.000 0.264 546 G HA3 -0.125 3.840 3.960 0.008 0.000 0.264 546 G C -0.246 174.651 174.900 -0.004 0.000 1.060 546 G CA 0.494 45.592 45.100 -0.005 0.000 0.833 546 G HN 0.671 nan 8.290 nan 0.000 0.498 547 L N -4.953 116.267 121.223 -0.004 0.000 2.502 547 L HA 0.949 5.294 4.340 0.008 0.000 0.253 547 L C -0.538 176.334 176.870 0.003 0.000 1.070 547 L CA -1.517 53.323 54.840 -0.001 0.000 0.871 547 L CB 1.099 43.157 42.059 -0.003 0.000 1.487 547 L HN -0.023 nan 8.230 nan 0.000 0.408 548 Q N 1.008 120.812 119.800 0.008 0.000 2.309 548 Q HA 0.630 4.975 4.340 0.008 0.000 0.264 548 Q C -1.185 174.826 176.000 0.018 0.000 1.008 548 Q CA -0.358 55.452 55.803 0.012 0.000 0.853 548 Q CB 2.817 31.562 28.738 0.013 0.000 1.314 548 Q HN 0.691 nan 8.270 nan 0.000 0.448 549 I N 2.969 123.552 120.570 0.021 0.000 2.307 549 I HA 0.098 4.272 4.170 0.008 0.000 0.289 549 I C 1.189 177.329 176.117 0.038 0.000 1.021 549 I CA -0.088 61.231 61.300 0.032 0.000 1.224 549 I CB 0.988 39.005 38.000 0.029 0.000 1.376 549 I HN 0.490 nan 8.210 nan 0.000 0.470 550 L N 5.873 127.124 121.223 0.047 0.000 2.162 550 L HA 0.055 4.400 4.340 0.008 0.000 0.205 550 L C 0.715 177.624 176.870 0.064 0.000 1.086 550 L CA 1.042 55.911 54.840 0.048 0.000 0.778 550 L CB 0.174 42.261 42.059 0.046 0.000 0.928 550 L HN 0.755 nan 8.230 nan 0.000 0.446 551 Q N -2.129 117.727 119.800 0.093 0.000 2.721 551 Q HA 0.358 4.702 4.340 0.008 0.000 0.282 551 Q C -1.582 174.512 176.000 0.156 0.000 0.932 551 Q CA -0.876 54.999 55.803 0.120 0.000 0.816 551 Q CB 1.588 30.411 28.738 0.142 0.000 1.506 551 Q HN -0.121 nan 8.270 nan 0.000 0.399 552 T N -0.331 114.271 114.554 0.080 0.000 2.864 552 T HA 0.960 5.315 4.350 0.008 0.000 0.299 552 T C -0.420 174.059 174.700 -0.368 0.000 1.166 552 T CA -0.231 61.798 62.100 -0.119 0.000 1.007 552 T CB 1.719 70.540 68.868 -0.077 0.000 1.219 552 T HN 1.250 nan 8.240 nan 0.000 0.506 553 G N -0.425 107.856 108.800 -0.865 0.000 2.356 553 G HA2 0.417 4.382 3.960 0.008 0.000 0.288 553 G HA3 0.417 4.382 3.960 0.008 0.000 0.288 553 G C -2.222 172.112 174.900 -0.943 0.000 1.302 553 G CA -0.586 44.081 45.100 -0.722 0.000 0.887 553 G HN 0.774 nan 8.290 nan 0.000 0.521 554 V N 0.688 120.360 119.914 -0.403 0.000 2.448 554 V HA 0.781 4.906 4.120 0.008 0.000 0.295 554 V C 0.979 176.938 176.094 -0.226 0.000 1.025 554 V CA 0.377 62.483 62.300 -0.324 0.000 0.859 554 V CB 1.308 32.993 31.823 -0.229 0.000 0.988 554 V HN 1.432 nan 8.190 nan 0.000 0.431 555 G N 3.287 111.706 108.800 -0.635 0.000 2.491 555 G HA2 0.684 4.648 3.960 0.008 0.000 0.327 555 G HA3 0.684 4.648 3.960 0.008 0.000 0.327 555 G C -1.092 173.355 174.900 -0.755 0.000 1.189 555 G CA -0.360 44.219 45.100 -0.868 0.000 0.956 555 G HN 0.629 nan 8.290 nan 0.000 0.491 556 Q N -0.831 118.818 119.800 -0.253 0.000 2.353 556 Q HA 0.543 4.887 4.340 0.008 0.000 0.275 556 Q C -1.442 174.614 176.000 0.093 0.000 1.029 556 Q CA -0.879 54.898 55.803 -0.042 0.000 0.848 556 Q CB 2.104 30.808 28.738 -0.056 0.000 1.390 556 Q HN 0.770 nan 8.270 nan 0.000 0.401 557 R N 1.664 122.236 120.500 0.119 0.000 2.508 557 R HA 0.562 4.906 4.340 0.008 0.000 0.283 557 R C -1.225 175.113 176.300 0.063 0.000 1.120 557 R CA -0.777 55.380 56.100 0.095 0.000 0.958 557 R CB 1.909 32.282 30.300 0.122 0.000 1.215 557 R HN 0.531 nan 8.270 nan 0.000 0.427 558 E N 0.000 120.224 120.200 0.040 0.000 2.725 558 E HA 0.000 4.355 4.350 0.008 0.000 0.291 558 E CA 0.000 56.417 56.400 0.028 0.000 0.976 558 E CB 0.000 29.712 29.700 0.020 0.000 0.812 558 E HN 0.000 nan 8.360 nan 0.000 0.440