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 2i0i_1_C DATA FIRST_RESID 462 DATA SEQUENCE EPRKVVLHRG STGLGFNIVG GEDGEGIFIS FILAGGPADL SGELRKGDRI DATA SEQUENCE ISVNSVDLRA ASHEQAAAAL KNAGQAVTIV A 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 462 E HA 0.000 nan 4.350 nan 0.000 0.291 462 E C 0.000 176.595 176.600 -0.008 0.000 1.382 462 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 462 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 463 P HA -0.205 nan 4.420 nan 0.000 0.271 463 P C -1.110 176.179 177.300 -0.020 0.000 1.138 463 P CA 0.915 64.004 63.100 -0.018 0.000 0.751 463 P CB 0.423 32.112 31.700 -0.018 0.000 0.723 464 R N 1.533 122.018 120.500 -0.026 0.000 2.725 464 R HA 0.455 4.795 4.340 -0.001 0.000 0.277 464 R C -0.436 175.844 176.300 -0.034 0.000 0.987 464 R CA -1.013 55.071 56.100 -0.027 0.000 0.901 464 R CB 2.473 32.757 30.300 -0.027 0.000 1.207 464 R HN 0.460 nan 8.270 nan 0.000 0.463 465 K N 2.565 122.947 120.400 -0.029 0.000 2.221 465 K HA 0.528 4.848 4.320 -0.001 0.000 0.258 465 K C -1.182 175.400 176.600 -0.030 0.000 0.944 465 K CA -0.503 55.764 56.287 -0.032 0.000 0.823 465 K CB 1.668 34.152 32.500 -0.026 0.000 1.113 465 K HN 0.278 nan 8.250 nan 0.000 0.431 466 V N 2.498 122.391 119.914 -0.036 0.000 3.074 466 V HA 0.505 4.625 4.120 -0.001 0.000 0.314 466 V C -0.954 175.126 176.094 -0.024 0.000 1.117 466 V CA -0.983 61.301 62.300 -0.027 0.000 1.014 466 V CB 2.171 33.971 31.823 -0.039 0.000 1.057 466 V HN 0.576 nan 8.190 nan 0.000 0.438 467 V N 3.320 123.230 119.914 -0.006 0.000 2.419 467 V HA 0.492 4.612 4.120 -0.001 0.000 0.287 467 V C -0.573 175.524 176.094 0.005 0.000 1.017 467 V CA -0.253 62.028 62.300 -0.031 0.000 0.844 467 V CB 1.226 33.034 31.823 -0.025 0.000 1.011 467 V HN 0.622 nan 8.190 nan 0.000 0.429 468 L N 4.196 125.401 121.223 -0.030 0.000 2.334 468 L HA 0.746 5.085 4.340 -0.001 0.000 0.270 468 L C -0.761 176.076 176.870 -0.056 0.000 1.018 468 L CA -0.827 54.058 54.840 0.074 0.000 0.811 468 L CB 1.625 43.745 42.059 0.103 0.000 1.271 468 L HN 0.584 nan 8.230 nan 0.000 0.443 469 H N -0.209 118.878 119.070 0.030 0.000 2.589 469 H HA 0.401 4.956 4.556 -0.001 0.000 0.351 469 H C -0.788 174.552 175.328 0.020 0.000 1.074 469 H CA -0.921 55.139 56.048 0.020 0.000 1.203 469 H CB 1.338 31.108 29.762 0.013 0.000 1.558 469 H HN 0.444 nan 8.280 nan 0.000 0.522 470 R N 1.948 122.515 120.500 0.112 0.000 2.389 470 R HA 0.606 4.946 4.340 -0.001 0.000 0.295 470 R C -0.048 176.286 176.300 0.055 0.000 1.075 470 R CA -0.513 55.627 56.100 0.066 0.000 1.005 470 R CB 0.714 31.029 30.300 0.026 0.000 0.987 470 R HN 0.652 nan 8.270 nan 0.000 0.452 471 G N 0.561 109.385 108.800 0.041 0.000 2.938 471 G HA2 0.138 4.097 3.960 -0.001 0.000 0.258 471 G HA3 0.138 4.097 3.960 -0.001 0.000 0.258 471 G C 0.147 175.057 174.900 0.017 0.000 1.356 471 G CA -0.962 44.154 45.100 0.027 0.000 1.052 471 G HN 0.554 nan 8.290 nan 0.000 0.550 472 S N -0.719 114.989 115.700 0.013 0.000 2.484 472 S HA -0.138 4.331 4.470 -0.001 0.000 0.250 472 S C 1.938 176.543 174.600 0.008 0.000 0.995 472 S CA 1.802 60.008 58.200 0.010 0.000 0.967 472 S CB -0.316 62.890 63.200 0.010 0.000 0.752 472 S HN 0.868 nan 8.310 nan 0.000 0.517 473 T N -2.037 112.523 114.554 0.010 0.000 3.200 473 T HA 0.566 4.915 4.350 -0.001 0.000 0.284 473 T C 0.920 175.614 174.700 -0.010 0.000 1.009 473 T CA 0.273 62.377 62.100 0.007 0.000 0.907 473 T CB 0.304 69.183 68.868 0.019 0.000 1.120 473 T HN 0.485 nan 8.240 nan 0.000 0.534 474 G N 2.327 111.119 108.800 -0.015 0.000 2.539 474 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.256 474 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.256 474 G C 0.525 175.408 174.900 -0.028 0.000 1.233 474 G CA -0.060 45.017 45.100 -0.039 0.000 0.936 474 G HN 0.492 nan 8.290 nan 0.000 0.571 475 L N 1.547 122.721 121.223 -0.082 0.000 2.291 475 L HA 0.316 4.656 4.340 -0.001 0.000 0.214 475 L C 2.280 179.205 176.870 0.092 0.000 1.120 475 L CA 1.188 56.034 54.840 0.011 0.000 0.799 475 L CB -0.749 41.301 42.059 -0.016 0.000 0.925 475 L HN 2.247 nan 8.230 nan 0.000 0.446 476 G N 0.763 109.549 108.800 -0.023 0.000 2.203 476 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.231 476 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.231 476 G C -0.176 174.811 174.900 0.145 0.000 1.058 476 G CA 0.158 45.289 45.100 0.051 0.000 0.781 476 G HN 0.396 nan 8.290 nan 0.000 0.496 477 F N -2.072 117.890 119.950 0.021 0.000 2.817 477 F HA 0.722 5.249 4.527 -0.000 0.000 0.317 477 F C -0.827 175.038 175.800 0.109 0.000 1.168 477 F CA -1.883 56.135 58.000 0.030 0.000 0.911 477 F CB 0.702 39.700 39.000 -0.003 0.000 1.337 477 F HN 0.025 nan 8.300 nan 0.000 0.464 478 N N 1.496 120.464 118.700 0.447 0.000 2.319 478 N HA 0.726 5.466 4.740 -0.001 0.000 0.305 478 N C -1.478 174.282 175.510 0.418 0.000 1.103 478 N CA -0.922 52.330 53.050 0.337 0.000 0.815 478 N CB 2.590 41.290 38.487 0.355 0.000 1.288 478 N HN 0.664 nan 8.380 nan 0.000 0.493 479 I N -1.174 119.582 120.570 0.311 0.000 2.892 479 I HA 0.732 4.902 4.170 -0.001 0.000 0.306 479 I C -0.567 175.768 176.117 0.363 0.000 1.078 479 I CA -1.085 60.402 61.300 0.312 0.000 1.032 479 I CB 0.977 39.105 38.000 0.215 0.000 1.229 479 I HN 0.297 nan 8.210 nan 0.000 0.435 480 V N -0.083 120.051 119.914 0.366 0.000 3.120 480 V HA 1.051 5.171 4.120 -0.001 0.000 0.303 480 V C -0.116 176.238 176.094 0.433 0.000 1.238 480 V CA 0.090 62.626 62.300 0.393 0.000 1.008 480 V CB 0.845 32.816 31.823 0.248 0.000 1.064 480 V HN 2.110 nan 8.190 nan 0.000 0.434 481 G N 0.426 109.462 108.800 0.393 0.000 2.466 481 G HA2 0.503 4.463 3.960 -0.001 0.000 0.316 481 G HA3 0.503 4.463 3.960 -0.001 0.000 0.316 481 G C 0.719 175.783 174.900 0.274 0.000 1.270 481 G CA 0.707 46.016 45.100 0.347 0.000 0.982 481 G HN 2.847 nan 8.290 nan 0.000 0.506 482 G N -1.288 107.620 108.800 0.180 0.000 2.850 482 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.207 482 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.207 482 G C 1.131 176.091 174.900 0.100 0.000 1.302 482 G CA 1.051 46.217 45.100 0.111 0.000 0.832 482 G HN 1.498 nan 8.290 nan 0.000 0.543 483 E N 1.049 121.318 120.200 0.113 0.000 2.049 483 E HA 0.041 4.390 4.350 -0.001 0.000 0.198 483 E C 2.291 178.932 176.600 0.067 0.000 1.007 483 E CA 2.304 58.751 56.400 0.079 0.000 0.809 483 E CB -0.679 29.061 29.700 0.066 0.000 0.749 483 E HN 0.774 nan 8.360 nan 0.000 0.450 484 D N -0.315 120.133 120.400 0.081 0.000 2.351 484 D HA 0.022 4.661 4.640 -0.001 0.000 0.216 484 D C 1.602 177.943 176.300 0.069 0.000 0.968 484 D CA 1.082 55.125 54.000 0.072 0.000 0.899 484 D CB -0.892 39.959 40.800 0.085 0.000 0.907 484 D HN 0.355 nan 8.370 nan 0.000 0.514 485 G N -0.153 108.690 108.800 0.072 0.000 2.153 485 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.252 485 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.252 485 G C 0.865 175.804 174.900 0.065 0.000 0.994 485 G CA 0.980 46.112 45.100 0.054 0.000 0.698 485 G HN 0.574 nan 8.290 nan 0.000 0.521 486 E N -0.207 120.060 120.200 0.112 0.000 2.318 486 E HA 0.457 4.807 4.350 -0.001 0.000 0.193 486 E C 1.522 178.221 176.600 0.165 0.000 0.998 486 E CA 2.027 58.527 56.400 0.167 0.000 0.859 486 E CB 0.134 29.972 29.700 0.230 0.000 0.812 486 E HN 1.752 nan 8.360 nan 0.000 0.492 487 G N -0.942 107.892 108.800 0.056 0.000 2.353 487 G HA2 0.077 4.036 3.960 -0.001 0.000 0.424 487 G HA3 0.077 4.036 3.960 -0.001 0.000 0.424 487 G C -1.469 173.148 174.900 -0.472 0.000 1.320 487 G CA -0.651 44.284 45.100 -0.275 0.000 0.995 487 G HN -0.003 nan 8.290 nan 0.000 0.580 488 I N 0.311 120.474 120.570 -0.679 0.000 2.377 488 I HA 0.765 4.935 4.170 -0.001 0.000 0.293 488 I C -0.567 175.111 176.117 -0.732 0.000 0.987 488 I CA -0.608 60.426 61.300 -0.444 0.000 1.185 488 I CB 1.376 39.254 38.000 -0.204 0.000 1.341 488 I HN 0.390 nan 8.210 nan 0.000 0.455 489 F N 5.573 125.563 119.950 0.066 0.000 2.565 489 F HA 0.561 5.087 4.527 -0.001 0.000 0.313 489 F C 0.012 175.861 175.800 0.081 0.000 1.091 489 F CA -0.939 57.091 58.000 0.050 0.000 0.915 489 F CB 0.990 40.017 39.000 0.046 0.000 1.208 489 F HN 0.117 nan 8.300 nan 0.000 0.453 490 I N 2.059 122.749 120.570 0.200 0.000 2.517 490 I HA 0.068 4.238 4.170 -0.001 0.000 0.285 490 I C 0.905 177.144 176.117 0.204 0.000 1.106 490 I CA 0.324 61.720 61.300 0.160 0.000 1.402 490 I CB 0.782 38.761 38.000 -0.035 0.000 1.399 490 I HN 0.810 nan 8.210 nan 0.000 0.535 491 S N 5.947 121.801 115.700 0.258 0.000 2.512 491 S HA 0.249 4.719 4.470 -0.001 0.000 0.216 491 S C -0.031 174.757 174.600 0.313 0.000 1.006 491 S CA -0.284 58.057 58.200 0.235 0.000 0.915 491 S CB 0.300 63.631 63.200 0.218 0.000 0.824 491 S HN 0.540 nan 8.310 nan 0.000 0.497 492 F N 0.520 120.549 119.950 0.132 0.000 2.654 492 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 492 F C -2.313 173.574 175.800 0.146 0.000 1.116 492 F CA -1.342 56.724 58.000 0.110 0.000 1.017 492 F CB 0.977 40.032 39.000 0.090 0.000 1.285 492 F HN -0.020 nan 8.300 nan 0.000 0.448 493 I N 6.258 126.401 120.570 -0.712 0.000 2.378 493 I HA 0.351 4.521 4.170 -0.001 0.000 0.291 493 I C -0.941 174.635 176.117 -0.901 0.000 0.992 493 I CA -1.092 59.889 61.300 -0.531 0.000 1.154 493 I CB 1.689 39.530 38.000 -0.265 0.000 1.315 493 I HN 0.514 nan 8.210 nan 0.000 0.448 494 L N 7.273 128.231 121.223 -0.442 0.000 2.369 494 L HA 0.457 4.796 4.340 -0.001 0.000 0.279 494 L C 0.589 177.379 176.870 -0.134 0.000 1.108 494 L CA 0.175 54.874 54.840 -0.235 0.000 0.852 494 L CB 0.603 42.659 42.059 -0.004 0.000 1.169 494 L HN 0.713 nan 8.230 nan 0.000 0.452 495 A N 4.232 126.991 122.820 -0.103 0.000 2.546 495 A HA 0.445 4.765 4.320 -0.001 0.000 0.243 495 A C 1.412 178.988 177.584 -0.013 0.000 1.063 495 A CA 0.451 52.459 52.037 -0.047 0.000 0.757 495 A CB -0.588 18.405 19.000 -0.011 0.000 0.991 495 A HN 1.848 nan 8.150 nan 0.000 0.503 496 G N 1.582 110.376 108.800 -0.011 0.000 2.179 496 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.260 496 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.260 496 G C 0.831 175.736 174.900 0.008 0.000 0.977 496 G CA 0.612 45.713 45.100 0.001 0.000 0.641 496 G HN 1.937 nan 8.290 nan 0.000 0.533 497 G N -0.155 108.650 108.800 0.007 0.000 2.451 497 G HA2 0.622 4.582 3.960 -0.001 0.000 0.303 497 G HA3 0.622 4.582 3.960 -0.001 0.000 0.303 497 G C -0.604 174.321 174.900 0.042 0.000 1.166 497 G CA -0.500 44.616 45.100 0.027 0.000 0.884 497 G HN 0.051 nan 8.290 nan 0.000 0.514 498 P HA -0.291 nan 4.420 nan 0.000 0.218 498 P C 2.269 179.619 177.300 0.083 0.000 1.165 498 P CA 2.808 65.960 63.100 0.088 0.000 0.922 498 P CB 0.173 31.945 31.700 0.121 0.000 0.794 499 A N -0.808 122.087 122.820 0.125 0.000 1.948 499 A HA -0.302 4.018 4.320 -0.001 0.000 0.220 499 A C 2.191 179.780 177.584 0.009 0.000 1.177 499 A CA 2.503 54.584 52.037 0.073 0.000 0.636 499 A CB -1.703 17.388 19.000 0.151 0.000 0.815 499 A HN 0.232 nan 8.150 nan 0.000 0.449 500 D N -0.224 120.181 120.400 0.008 0.000 2.077 500 D HA -0.098 4.542 4.640 -0.001 0.000 0.196 500 D C 1.802 178.095 176.300 -0.012 0.000 0.986 500 D CA 1.404 55.390 54.000 -0.024 0.000 0.829 500 D CB -0.286 40.492 40.800 -0.037 0.000 0.983 500 D HN 0.390 nan 8.370 nan 0.000 0.453 501 L N 0.514 121.738 121.223 0.002 0.000 2.187 501 L HA -0.165 4.175 4.340 -0.001 0.000 0.213 501 L C 2.635 179.507 176.870 0.005 0.000 1.100 501 L CA 1.276 56.118 54.840 0.004 0.000 0.765 501 L CB -0.820 41.246 42.059 0.011 0.000 0.904 501 L HN 0.149 nan 8.230 nan 0.000 0.437 502 S N 0.128 115.833 115.700 0.009 0.000 2.370 502 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 502 S C 1.882 176.477 174.600 -0.008 0.000 1.033 502 S CA 1.331 59.534 58.200 0.005 0.000 1.011 502 S CB -0.527 62.674 63.200 0.001 0.000 0.852 502 S HN 0.598 nan 8.310 nan 0.000 0.457 503 G N 0.162 108.951 108.800 -0.018 0.000 2.205 503 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.261 503 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.261 503 G C 0.679 175.563 174.900 -0.027 0.000 0.980 503 G CA 0.728 45.816 45.100 -0.021 0.000 0.632 503 G HN 0.567 nan 8.290 nan 0.000 0.533 504 E N -0.412 119.768 120.200 -0.034 0.000 2.290 504 E HA 0.346 4.696 4.350 -0.001 0.000 0.197 504 E C 1.353 177.916 176.600 -0.061 0.000 0.948 504 E CA 0.231 56.606 56.400 -0.041 0.000 0.895 504 E CB 0.095 29.772 29.700 -0.039 0.000 0.865 504 E HN 0.566 nan 8.360 nan 0.000 0.486 505 L N 2.027 123.200 121.223 -0.085 0.000 2.278 505 L HA 0.400 4.739 4.340 -0.001 0.000 0.287 505 L C 0.305 177.113 176.870 -0.104 0.000 1.072 505 L CA -0.144 54.618 54.840 -0.129 0.000 0.819 505 L CB 0.826 42.754 42.059 -0.218 0.000 1.176 505 L HN -0.126 nan 8.230 nan 0.000 0.435 506 R N 1.988 122.439 120.500 -0.082 0.000 2.919 506 R HA 0.398 4.737 4.340 -0.001 0.000 0.260 506 R C -0.611 175.672 176.300 -0.029 0.000 1.067 506 R CA -1.199 54.870 56.100 -0.051 0.000 1.003 506 R CB 2.093 32.376 30.300 -0.029 0.000 1.192 506 R HN 0.396 nan 8.270 nan 0.000 0.488 507 K N 0.597 120.997 120.400 -0.001 0.000 2.447 507 K HA 0.061 4.381 4.320 -0.001 0.000 0.281 507 K C 0.366 176.996 176.600 0.048 0.000 1.031 507 K CA 1.280 57.593 56.287 0.044 0.000 1.019 507 K CB 0.222 32.761 32.500 0.066 0.000 0.918 507 K HN 0.814 nan 8.250 nan 0.000 0.476 508 G N 3.397 112.246 108.800 0.082 0.000 2.179 508 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.220 508 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.220 508 G C -0.768 174.220 174.900 0.145 0.000 0.990 508 G CA -0.065 45.086 45.100 0.085 0.000 0.646 508 G HN 0.714 nan 8.290 nan 0.000 0.517 509 D N 0.231 120.699 120.400 0.113 0.000 2.308 509 D HA 0.477 5.117 4.640 -0.001 0.000 0.251 509 D C 0.652 177.023 176.300 0.118 0.000 1.127 509 D CA -0.218 53.830 54.000 0.080 0.000 0.876 509 D CB 0.818 41.602 40.800 -0.027 0.000 1.176 509 D HN 0.360 nan 8.370 nan 0.000 0.446 510 R N 3.605 124.166 120.500 0.102 0.000 2.210 510 R HA 0.162 4.501 4.340 -0.001 0.000 0.338 510 R C -0.297 175.888 176.300 -0.191 0.000 1.062 510 R CA -0.664 55.349 56.100 -0.145 0.000 0.902 510 R CB 0.206 30.419 30.300 -0.145 0.000 1.050 510 R HN 0.386 nan 8.270 nan 0.000 0.461 511 I N 7.760 128.191 120.570 -0.232 0.000 2.573 511 I HA -0.100 4.070 4.170 -0.001 0.000 0.295 511 I C 1.438 177.460 176.117 -0.157 0.000 1.141 511 I CA 0.510 61.708 61.300 -0.169 0.000 1.364 511 I CB -0.245 37.677 38.000 -0.130 0.000 1.447 511 I HN 0.830 nan 8.210 nan 0.000 0.571 512 I N 4.004 124.504 120.570 -0.117 0.000 2.286 512 I HA -0.156 4.013 4.170 -0.001 0.000 0.245 512 I C 1.107 177.181 176.117 -0.072 0.000 1.104 512 I CA 0.923 62.168 61.300 -0.092 0.000 1.397 512 I CB -0.004 37.956 38.000 -0.066 0.000 1.072 512 I HN 0.734 nan 8.210 nan 0.000 0.417 513 S N -1.116 114.547 115.700 -0.062 0.000 2.615 513 S HA 0.677 5.147 4.470 -0.001 0.000 0.269 513 S C -0.997 173.581 174.600 -0.037 0.000 1.161 513 S CA -0.841 57.331 58.200 -0.046 0.000 0.817 513 S CB 2.270 65.447 63.200 -0.038 0.000 1.131 513 S HN -0.177 nan 8.310 nan 0.000 0.467 514 V N 2.069 121.967 119.914 -0.027 0.000 2.760 514 V HA 0.505 4.625 4.120 -0.001 0.000 0.309 514 V C -0.483 175.599 176.094 -0.020 0.000 1.077 514 V CA -1.045 61.245 62.300 -0.017 0.000 0.910 514 V CB 1.598 33.419 31.823 -0.005 0.000 1.008 514 V HN 1.042 nan 8.190 nan 0.000 0.424 515 N N 2.721 121.408 118.700 -0.022 0.000 2.745 515 N HA -0.203 4.537 4.740 -0.001 0.000 0.271 515 N C 0.394 175.891 175.510 -0.022 0.000 0.960 515 N CA 1.345 54.381 53.050 -0.024 0.000 0.833 515 N CB -0.562 37.910 38.487 -0.025 0.000 0.919 515 N HN 0.938 nan 8.380 nan 0.000 0.566 516 S N -2.146 113.540 115.700 -0.022 0.000 3.766 516 S HA -0.137 4.333 4.470 -0.001 0.000 0.416 516 S C -0.357 174.231 174.600 -0.019 0.000 0.902 516 S CA 0.630 58.818 58.200 -0.020 0.000 1.283 516 S CB -0.714 62.475 63.200 -0.017 0.000 0.891 516 S HN 0.415 nan 8.310 nan 0.000 0.556 517 V N 1.090 120.991 119.914 -0.022 0.000 2.739 517 V HA 0.261 4.380 4.120 -0.001 0.000 0.293 517 V C 0.044 176.121 176.094 -0.028 0.000 1.199 517 V CA -1.011 61.275 62.300 -0.022 0.000 0.931 517 V CB 2.112 33.922 31.823 -0.021 0.000 1.052 517 V HN 0.568 nan 8.190 nan 0.000 0.441 518 D N 2.857 123.241 120.400 -0.028 0.000 2.352 518 D HA 0.400 5.040 4.640 -0.001 0.000 0.238 518 D C 0.567 176.842 176.300 -0.041 0.000 1.286 518 D CA 0.540 54.520 54.000 -0.034 0.000 0.923 518 D CB 0.773 41.555 40.800 -0.029 0.000 1.146 518 D HN 0.502 nan 8.370 nan 0.000 0.471 519 L N 0.559 121.750 121.223 -0.053 0.000 3.902 519 L HA 0.187 4.526 4.340 -0.001 0.000 0.375 519 L C 1.805 178.626 176.870 -0.081 0.000 1.252 519 L CA -0.319 54.482 54.840 -0.065 0.000 1.221 519 L CB 0.105 42.117 42.059 -0.078 0.000 1.484 519 L HN 0.318 nan 8.230 nan 0.000 0.620 520 R N 1.206 121.665 120.500 -0.069 0.000 2.094 520 R HA -0.113 4.227 4.340 -0.001 0.000 0.239 520 R C 1.812 178.081 176.300 -0.051 0.000 1.137 520 R CA 1.953 58.012 56.100 -0.069 0.000 0.943 520 R CB -0.197 30.078 30.300 -0.043 0.000 0.850 520 R HN 0.334 nan 8.270 nan 0.000 0.433 521 A N 0.366 123.168 122.820 -0.031 0.000 2.390 521 A HA 0.429 4.749 4.320 -0.001 0.000 0.232 521 A C 0.594 178.172 177.584 -0.010 0.000 1.233 521 A CA -0.051 51.978 52.037 -0.013 0.000 0.907 521 A CB 0.325 19.323 19.000 -0.004 0.000 0.967 521 A HN 0.305 nan 8.150 nan 0.000 0.512 522 A N 1.046 123.851 122.820 -0.025 0.000 2.520 522 A HA 0.464 4.784 4.320 -0.001 0.000 0.235 522 A C 1.055 178.635 177.584 -0.005 0.000 1.065 522 A CA 0.487 52.512 52.037 -0.021 0.000 0.764 522 A CB -0.114 18.863 19.000 -0.038 0.000 1.002 522 A HN 1.113 nan 8.150 nan 0.000 0.502 523 S N 0.458 116.164 115.700 0.011 0.000 2.661 523 S HA 0.228 4.697 4.470 -0.001 0.000 0.265 523 S C 0.978 175.608 174.600 0.050 0.000 1.225 523 S CA 0.627 58.854 58.200 0.046 0.000 0.986 523 S CB 0.262 63.493 63.200 0.051 0.000 1.008 523 S HN 0.868 nan 8.310 nan 0.000 0.565 524 H N 0.158 119.242 119.070 0.023 0.000 2.270 524 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 524 H C 2.065 177.404 175.328 0.019 0.000 1.077 524 H CA 2.381 58.445 56.048 0.027 0.000 1.294 524 H CB -0.275 29.509 29.762 0.036 0.000 1.371 524 H HN 0.843 nan 8.280 nan 0.000 0.491 525 E N -0.195 120.088 120.200 0.139 0.000 2.171 525 E HA -0.259 4.090 4.350 -0.001 0.000 0.197 525 E C 2.214 178.810 176.600 -0.005 0.000 0.997 525 E CA 1.430 57.874 56.400 0.073 0.000 0.810 525 E CB 0.055 29.800 29.700 0.076 0.000 0.738 525 E HN 0.669 nan 8.360 nan 0.000 0.467 526 Q N -0.256 119.537 119.800 -0.012 0.000 2.050 526 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 526 Q C 2.202 178.168 176.000 -0.056 0.000 0.980 526 Q CA 1.314 57.101 55.803 -0.026 0.000 0.840 526 Q CB -0.162 28.565 28.738 -0.017 0.000 0.898 526 Q HN 0.232 nan 8.270 nan 0.000 0.424 527 A N 1.524 124.286 122.820 -0.097 0.000 1.835 527 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 527 A C 2.403 179.913 177.584 -0.124 0.000 1.199 527 A CA 1.788 53.753 52.037 -0.119 0.000 0.615 527 A CB -1.237 17.659 19.000 -0.173 0.000 0.838 527 A HN 0.410 nan 8.150 nan 0.000 0.444 528 A N -0.369 122.333 122.820 -0.196 0.000 2.009 528 A HA -0.027 4.292 4.320 -0.001 0.000 0.222 528 A C 2.439 179.978 177.584 -0.074 0.000 1.175 528 A CA 2.673 54.626 52.037 -0.139 0.000 0.651 528 A CB -1.035 17.896 19.000 -0.116 0.000 0.815 528 A HN 1.201 nan 8.150 nan 0.000 0.459 529 A N -0.439 122.347 122.820 -0.057 0.000 1.855 529 A HA 0.233 4.553 4.320 -0.001 0.000 0.215 529 A C 2.547 180.111 177.584 -0.033 0.000 1.191 529 A CA 2.068 54.084 52.037 -0.035 0.000 0.613 529 A CB -1.196 17.789 19.000 -0.024 0.000 0.829 529 A HN 1.124 nan 8.150 nan 0.000 0.442 530 A N 0.167 122.967 122.820 -0.035 0.000 1.834 530 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 530 A C 2.156 179.726 177.584 -0.023 0.000 1.203 530 A CA 1.715 53.736 52.037 -0.026 0.000 0.621 530 A CB -1.081 17.903 19.000 -0.026 0.000 0.841 530 A HN 0.496 nan 8.150 nan 0.000 0.446 531 L N -0.523 120.687 121.223 -0.023 0.000 2.011 531 L HA -0.335 4.004 4.340 -0.001 0.000 0.225 531 L C 2.696 179.541 176.870 -0.040 0.000 1.084 531 L CA 2.434 57.262 54.840 -0.019 0.000 0.791 531 L CB -0.632 41.406 42.059 -0.035 0.000 0.898 531 L HN 0.538 nan 8.230 nan 0.000 0.440 532 K N -0.088 120.281 120.400 -0.052 0.000 2.152 532 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 532 K C 1.017 177.599 176.600 -0.030 0.000 1.048 532 K CA 1.435 57.694 56.287 -0.046 0.000 0.933 532 K CB 0.045 32.520 32.500 -0.042 0.000 0.721 532 K HN 0.388 nan 8.250 nan 0.000 0.447 533 N N -0.156 118.529 118.700 -0.025 0.000 2.328 533 N HA 0.094 4.833 4.740 -0.001 0.000 0.247 533 N C -0.132 175.367 175.510 -0.017 0.000 1.165 533 N CA 0.157 53.196 53.050 -0.019 0.000 0.873 533 N CB 1.432 39.910 38.487 -0.016 0.000 1.125 533 N HN 0.137 nan 8.380 nan 0.000 0.513 534 A N 0.478 123.287 122.820 -0.018 0.000 2.278 534 A HA 0.456 4.776 4.320 -0.001 0.000 0.212 534 A C 1.289 178.861 177.584 -0.020 0.000 1.213 534 A CA 0.456 52.483 52.037 -0.017 0.000 0.840 534 A CB -0.238 18.755 19.000 -0.013 0.000 0.866 534 A HN 0.347 nan 8.150 nan 0.000 0.489 535 G N -1.119 107.672 108.800 -0.016 0.000 2.741 535 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.222 535 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.222 535 G C 0.406 175.299 174.900 -0.013 0.000 1.364 535 G CA 0.074 45.166 45.100 -0.014 0.000 0.866 535 G HN 0.157 nan 8.290 nan 0.000 0.555 536 Q N -0.518 119.279 119.800 -0.005 0.000 2.016 536 Q HA 0.188 4.527 4.340 -0.001 0.000 0.200 536 Q C 2.012 177.998 176.000 -0.024 0.000 0.978 536 Q CA 1.937 57.746 55.803 0.010 0.000 0.833 536 Q CB -0.611 28.148 28.738 0.035 0.000 0.895 536 Q HN 1.522 nan 8.270 nan 0.000 0.427 537 A N 1.727 124.505 122.820 -0.071 0.000 2.391 537 A HA 0.462 4.782 4.320 -0.001 0.000 0.316 537 A C -0.372 177.109 177.584 -0.172 0.000 1.381 537 A CA -0.326 51.577 52.037 -0.223 0.000 0.998 537 A CB 0.317 19.207 19.000 -0.183 0.000 1.147 537 A HN 0.017 nan 8.150 nan 0.000 0.545 538 V N 2.627 122.435 119.914 -0.176 0.000 2.483 538 V HA 0.519 4.639 4.120 -0.001 0.000 0.295 538 V C 0.407 176.447 176.094 -0.091 0.000 1.035 538 V CA -0.313 61.933 62.300 -0.090 0.000 0.896 538 V CB 1.878 33.685 31.823 -0.026 0.000 0.986 538 V HN 0.829 nan 8.190 nan 0.000 0.447 539 T N 5.575 120.093 114.554 -0.059 0.000 2.797 539 T HA 0.761 5.111 4.350 -0.001 0.000 0.279 539 T C -0.660 174.021 174.700 -0.031 0.000 0.991 539 T CA -0.140 61.930 62.100 -0.049 0.000 0.979 539 T CB 1.135 69.975 68.868 -0.046 0.000 0.943 539 T HN 0.326 nan 8.240 nan 0.000 0.444 540 I N 2.516 123.065 120.570 -0.034 0.000 2.689 540 I HA 0.619 4.788 4.170 -0.001 0.000 0.299 540 I C -0.637 175.447 176.117 -0.054 0.000 1.059 540 I CA -0.841 60.434 61.300 -0.043 0.000 1.055 540 I CB 2.267 40.231 38.000 -0.061 0.000 1.243 540 I HN 0.313 nan 8.210 nan 0.000 0.425 541 V N 3.558 123.436 119.914 -0.059 0.000 2.735 541 V HA 0.994 5.114 4.120 -0.001 0.000 0.310 541 V C -0.314 175.736 176.094 -0.074 0.000 1.061 541 V CA -0.385 61.881 62.300 -0.058 0.000 0.913 541 V CB 1.573 33.369 31.823 -0.045 0.000 1.005 541 V HN 0.995 nan 8.190 nan 0.000 0.428 542 A N 0.000 122.778 122.820 -0.070 0.000 0.000 542 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 542 A CA 0.000 51.992 52.037 -0.075 0.000 0.000 542 A CB 0.000 18.938 19.000 -0.104 0.000 0.000 542 A HN 0.000 nan 8.150 nan 0.000 0.000