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 1nrv_1_B DATA FIRST_RESID 429 DATA SEQUENCE IHRTQHWFHG RISREESHRI IKQQGLVDGL FLLRDSQSNP KAFVLTLCHH DATA SEQUENCE QKIKNFQILP CXXXXXTFFS LDDGNTKFSD LIQLVDFYQL NKGVLPCKLK DATA SEQUENCE HHCIR 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 429 I HA 0.000 nan 4.170 nan 0.000 0.288 429 I C 0.000 175.941 176.117 -0.293 0.000 1.063 429 I CA 0.000 61.169 61.300 -0.219 0.000 1.566 429 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 430 H N 1.818 120.671 119.070 -0.362 0.000 2.551 430 H HA 0.318 4.731 4.556 -0.239 0.000 0.271 430 H C 1.760 176.694 175.328 -0.658 0.000 0.984 430 H CA 0.163 55.894 56.048 -0.529 0.000 1.164 430 H CB -0.058 29.325 29.762 -0.632 0.000 1.437 430 H HN 0.438 nan 8.280 nan 0.000 0.550 431 R N 2.033 122.005 120.500 -0.880 0.000 2.119 431 R HA -0.143 4.055 4.340 -0.237 0.000 0.246 431 R C 1.500 177.654 176.300 -0.243 0.000 1.146 431 R CA 2.472 58.278 56.100 -0.490 0.000 0.962 431 R CB -0.190 29.904 30.300 -0.342 0.000 0.863 431 R HN 0.454 nan 8.270 nan 0.000 0.442 432 T N -1.548 112.819 114.554 -0.312 0.000 3.086 432 T HA 0.143 4.351 4.350 -0.237 0.000 0.250 432 T C 0.339 174.754 174.700 -0.475 0.000 1.074 432 T CA -0.434 61.480 62.100 -0.310 0.000 0.988 432 T CB 0.257 68.966 68.868 -0.264 0.000 0.988 432 T HN 0.046 nan 8.240 nan 0.000 0.530 433 Q N 1.336 120.785 119.800 -0.585 0.000 2.364 433 Q HA 0.113 4.311 4.340 -0.237 0.000 0.267 433 Q C 0.937 176.460 176.000 -0.796 0.000 0.999 433 Q CA 0.079 55.346 55.803 -0.893 0.000 0.886 433 Q CB 0.473 28.239 28.738 -1.620 0.000 1.243 433 Q HN 0.472 nan 8.270 nan 0.000 0.415 434 H N 1.606 120.304 119.070 -0.620 0.000 2.524 434 H HA -0.090 4.335 4.556 -0.218 0.000 0.282 434 H C 1.375 176.501 175.328 -0.337 0.000 1.016 434 H CA 0.932 56.728 56.048 -0.421 0.000 1.270 434 H CB 0.312 29.858 29.762 -0.361 0.000 1.394 434 H HN 0.710 nan 8.280 nan 0.000 0.568 435 W N -1.499 119.750 121.300 -0.084 0.000 3.290 435 W HA 0.161 4.662 4.660 -0.265 0.000 0.287 435 W C -0.286 176.398 176.519 0.275 0.000 1.288 435 W CA -0.614 56.748 57.345 0.028 0.000 1.725 435 W CB -0.649 28.795 29.460 -0.025 0.000 1.103 435 W HN -0.126 nan 8.180 nan 0.000 0.670 436 F N 2.876 122.870 119.950 0.073 0.000 2.391 436 F HA 0.323 4.705 4.527 -0.241 0.000 0.359 436 F C 1.186 177.080 175.800 0.156 0.000 1.122 436 F CA -0.869 57.242 58.000 0.185 0.000 1.120 436 F CB 0.442 39.398 39.000 -0.073 0.000 1.142 436 F HN -0.060 nan 8.300 nan 0.000 0.483 437 H N 4.712 123.514 119.070 -0.446 0.000 2.517 437 H HA 0.218 4.622 4.556 -0.253 0.000 0.282 437 H C 1.475 176.545 175.328 -0.431 0.000 1.023 437 H CA 0.225 56.082 56.048 -0.318 0.000 1.169 437 H CB 0.118 29.790 29.762 -0.150 0.000 1.454 437 H HN 0.942 nan 8.280 nan 0.000 0.556 438 G N 2.079 110.372 108.800 -0.846 0.000 2.582 438 G HA2 -0.367 3.451 3.960 -0.237 0.000 0.288 438 G HA3 -0.367 3.451 3.960 -0.237 0.000 0.288 438 G C 0.290 175.107 174.900 -0.139 0.000 1.247 438 G CA -0.297 44.573 45.100 -0.383 0.000 0.972 438 G HN 0.455 nan 8.290 nan 0.000 0.557 439 R N 1.136 121.640 120.500 0.006 0.000 4.496 439 R HA 0.301 4.500 4.340 -0.237 0.000 0.211 439 R C 0.724 177.036 176.300 0.021 0.000 1.738 439 R CA 0.298 56.419 56.100 0.035 0.000 1.528 439 R CB -0.862 29.473 30.300 0.060 0.000 1.414 439 R HN 0.556 nan 8.270 nan 0.000 0.812 440 I N -2.006 118.570 120.570 0.011 0.000 2.498 440 I HA 0.396 4.424 4.170 -0.237 0.000 0.301 440 I C 0.686 176.817 176.117 0.024 0.000 0.984 440 I CA -0.936 60.378 61.300 0.023 0.000 1.204 440 I CB 1.787 39.811 38.000 0.040 0.000 1.362 440 I HN 0.032 nan 8.210 nan 0.000 0.471 441 S N 4.525 120.238 115.700 0.020 0.000 2.608 441 S HA 0.206 4.534 4.470 -0.237 0.000 0.261 441 S C 1.093 175.703 174.600 0.016 0.000 1.314 441 S CA -0.348 57.859 58.200 0.012 0.000 0.992 441 S CB 1.257 64.456 63.200 -0.001 0.000 0.935 441 S HN 0.929 nan 8.310 nan 0.000 0.564 442 R N 0.509 121.006 120.500 -0.005 0.000 2.081 442 R HA -0.132 4.066 4.340 -0.237 0.000 0.235 442 R C 1.749 178.007 176.300 -0.069 0.000 1.131 442 R CA 1.874 57.966 56.100 -0.015 0.000 0.960 442 R CB -0.553 29.693 30.300 -0.089 0.000 0.856 442 R HN 0.783 nan 8.270 nan 0.000 0.436 443 E N 0.566 120.700 120.200 -0.111 0.000 2.058 443 E HA -0.236 3.972 4.350 -0.237 0.000 0.194 443 E C 1.751 178.355 176.600 0.007 0.000 0.997 443 E CA 1.738 58.078 56.400 -0.100 0.000 0.801 443 E CB -0.208 29.451 29.700 -0.068 0.000 0.746 443 E HN 0.393 nan 8.360 nan 0.000 0.450 444 E N 0.357 120.570 120.200 0.021 0.000 2.077 444 E HA -0.130 4.078 4.350 -0.237 0.000 0.193 444 E C 1.898 178.536 176.600 0.063 0.000 0.989 444 E CA 1.654 58.078 56.400 0.041 0.000 0.800 444 E CB -0.309 29.412 29.700 0.035 0.000 0.746 444 E HN 0.107 nan 8.360 nan 0.000 0.452 445 S N -0.276 115.473 115.700 0.082 0.000 2.359 445 S HA -0.179 4.149 4.470 -0.237 0.000 0.224 445 S C 1.724 176.388 174.600 0.106 0.000 1.035 445 S CA 1.443 59.684 58.200 0.069 0.000 1.018 445 S CB -0.592 62.666 63.200 0.097 0.000 0.876 445 S HN 0.451 nan 8.310 nan 0.000 0.448 446 H N 0.924 119.984 119.070 -0.016 0.000 2.387 446 H HA 0.056 4.472 4.556 -0.233 0.000 0.299 446 H C 2.258 177.582 175.328 -0.006 0.000 1.090 446 H CA 1.519 57.562 56.048 -0.008 0.000 1.332 446 H CB -0.195 29.565 29.762 -0.004 0.000 1.386 446 H HN 0.242 nan 8.280 nan 0.000 0.516 447 R N 0.479 121.055 120.500 0.126 0.000 2.081 447 R HA -0.090 4.108 4.340 -0.237 0.000 0.235 447 R C 2.026 178.349 176.300 0.039 0.000 1.131 447 R CA 1.398 57.538 56.100 0.066 0.000 0.960 447 R CB -0.273 30.057 30.300 0.049 0.000 0.856 447 R HN 0.288 nan 8.270 nan 0.000 0.436 448 I N 0.631 121.219 120.570 0.031 0.000 2.179 448 I HA -0.302 3.726 4.170 -0.237 0.000 0.242 448 I C 2.279 178.390 176.117 -0.010 0.000 1.088 448 I CA 1.327 62.635 61.300 0.012 0.000 1.357 448 I CB -0.200 37.798 38.000 -0.003 0.000 1.051 448 I HN 0.237 nan 8.210 nan 0.000 0.409 449 I N 0.610 121.163 120.570 -0.028 0.000 2.226 449 I HA -0.287 3.741 4.170 -0.237 0.000 0.245 449 I C 2.489 178.596 176.117 -0.017 0.000 1.100 449 I CA 1.460 62.737 61.300 -0.037 0.000 1.374 449 I CB -0.397 37.562 38.000 -0.069 0.000 1.057 449 I HN 0.191 nan 8.210 nan 0.000 0.413 450 K N 0.583 120.981 120.400 -0.005 0.000 2.026 450 K HA -0.200 3.978 4.320 -0.237 0.000 0.208 450 K C 2.112 178.715 176.600 0.004 0.000 1.048 450 K CA 1.357 57.647 56.287 0.005 0.000 0.929 450 K CB -0.189 32.323 32.500 0.020 0.000 0.713 450 K HN 0.405 nan 8.250 nan 0.000 0.439 451 Q N 0.495 120.299 119.800 0.006 0.000 2.291 451 Q HA -0.128 4.071 4.340 -0.237 0.000 0.205 451 Q C 1.126 177.123 176.000 -0.005 0.000 0.970 451 Q CA 0.949 56.754 55.803 0.003 0.000 0.876 451 Q CB 0.170 28.913 28.738 0.009 0.000 0.935 451 Q HN 0.363 nan 8.270 nan 0.000 0.455 452 Q N -1.153 118.641 119.800 -0.010 0.000 2.212 452 Q HA 0.150 4.348 4.340 -0.237 0.000 0.213 452 Q C 0.521 176.506 176.000 -0.024 0.000 0.874 452 Q CA 0.316 56.106 55.803 -0.021 0.000 0.965 452 Q CB 1.045 29.766 28.738 -0.028 0.000 1.074 452 Q HN 0.505 nan 8.270 nan 0.000 0.473 453 G N 0.458 109.250 108.800 -0.014 0.000 2.352 453 G HA2 -0.265 3.553 3.960 -0.237 0.000 0.204 453 G HA3 -0.265 3.553 3.960 -0.237 0.000 0.204 453 G C 0.321 175.223 174.900 0.002 0.000 1.004 453 G CA -0.187 44.907 45.100 -0.010 0.000 0.648 453 G HN 0.327 nan 8.290 nan 0.000 0.491 454 L N -0.447 120.779 121.223 0.005 0.000 3.737 454 L HA -0.152 4.046 4.340 -0.237 0.000 0.418 454 L C 0.865 177.750 176.870 0.026 0.000 1.216 454 L CA 1.245 56.092 54.840 0.011 0.000 0.915 454 L CB -1.526 40.537 42.059 0.007 0.000 1.834 454 L HN 1.672 nan 8.230 nan 0.000 0.943 455 V N -3.230 116.708 119.914 0.040 0.000 2.904 455 V HA 0.538 4.516 4.120 -0.237 0.000 0.305 455 V C 0.848 176.997 176.094 0.091 0.000 1.067 455 V CA -0.854 61.484 62.300 0.063 0.000 1.044 455 V CB 1.070 32.938 31.823 0.075 0.000 1.050 455 V HN 0.253 nan 8.190 nan 0.000 0.475 456 D N 2.301 122.756 120.400 0.092 0.000 2.493 456 D HA 0.409 4.907 4.640 -0.237 0.000 0.240 456 D C 1.270 177.649 176.300 0.132 0.000 1.142 456 D CA 1.899 55.967 54.000 0.113 0.000 0.872 456 D CB 0.766 41.630 40.800 0.105 0.000 1.173 456 D HN 1.396 nan 8.370 nan 0.000 0.467 457 G N 1.407 110.280 108.800 0.122 0.000 2.176 457 G HA2 -0.280 3.538 3.960 -0.237 0.000 0.253 457 G HA3 -0.280 3.538 3.960 -0.237 0.000 0.253 457 G C 0.237 175.263 174.900 0.209 0.000 0.979 457 G CA 0.101 45.253 45.100 0.088 0.000 0.641 457 G HN 0.497 nan 8.290 nan 0.000 0.530 458 L N 1.669 123.019 121.223 0.212 0.000 2.410 458 L HA 0.732 4.930 4.340 -0.237 0.000 0.273 458 L C 0.160 177.191 176.870 0.267 0.000 1.152 458 L CA -0.537 54.436 54.840 0.222 0.000 0.855 458 L CB 0.089 42.217 42.059 0.115 0.000 1.129 458 L HN 0.621 nan 8.230 nan 0.000 0.463 459 F N 4.580 124.561 119.950 0.052 0.000 2.711 459 F HA 0.825 5.223 4.527 -0.216 0.000 0.313 459 F C -1.850 173.995 175.800 0.074 0.000 1.141 459 F CA -1.549 56.470 58.000 0.032 0.000 0.941 459 F CB 0.901 39.900 39.000 -0.001 0.000 1.349 459 F HN 0.474 nan 8.300 nan 0.000 0.464 460 L N 0.151 121.372 121.223 -0.004 0.000 2.622 460 L HA 0.868 5.066 4.340 -0.237 0.000 0.258 460 L C -2.218 174.771 176.870 0.198 0.000 0.996 460 L CA -0.925 53.884 54.840 -0.052 0.000 0.858 460 L CB 1.561 43.377 42.059 -0.404 0.000 1.449 460 L HN 0.772 nan 8.230 nan 0.000 0.411 461 L N 1.293 122.707 121.223 0.318 0.000 2.341 461 L HA 0.946 5.144 4.340 -0.237 0.000 0.267 461 L C -0.226 176.733 176.870 0.147 0.000 1.009 461 L CA -0.210 54.838 54.840 0.348 0.000 0.819 461 L CB 1.980 44.377 42.059 0.563 0.000 1.323 461 L HN 0.953 nan 8.230 nan 0.000 0.425 462 R N -0.769 119.819 120.500 0.146 0.000 2.752 462 R HA 0.538 4.736 4.340 -0.237 0.000 0.271 462 R C -1.622 174.844 176.300 0.278 0.000 1.026 462 R CA -1.011 55.051 56.100 -0.062 0.000 0.901 462 R CB 1.045 31.328 30.300 -0.030 0.000 1.243 462 R HN 0.323 nan 8.270 nan 0.000 0.463 463 D N 1.190 121.732 120.400 0.237 0.000 2.382 463 D HA 0.028 4.526 4.640 -0.237 0.000 0.245 463 D C -0.203 176.188 176.300 0.151 0.000 1.120 463 D CA 0.291 54.490 54.000 0.331 0.000 0.890 463 D CB 1.657 42.619 40.800 0.270 0.000 1.201 463 D HN 0.426 nan 8.370 nan 0.000 0.433 464 S N 1.107 116.846 115.700 0.064 0.000 2.562 464 S HA -0.041 4.287 4.470 -0.237 0.000 0.281 464 S C 1.020 175.636 174.600 0.027 0.000 1.333 464 S CA -0.270 57.952 58.200 0.037 0.000 1.052 464 S CB 0.819 64.012 63.200 -0.011 0.000 0.884 464 S HN 0.255 nan 8.310 nan 0.000 0.506 465 Q N 2.226 122.043 119.800 0.028 0.000 2.424 465 Q HA 0.038 4.236 4.340 -0.237 0.000 0.204 465 Q C 1.794 177.800 176.000 0.011 0.000 0.933 465 Q CA 0.991 56.806 55.803 0.019 0.000 0.929 465 Q CB 0.299 29.047 28.738 0.015 0.000 1.037 465 Q HN 0.875 nan 8.270 nan 0.000 0.511 466 S N -1.067 114.638 115.700 0.008 0.000 2.539 466 S HA 0.135 4.463 4.470 -0.237 0.000 0.226 466 S C 0.623 175.223 174.600 -0.001 0.000 1.054 466 S CA -0.398 57.805 58.200 0.004 0.000 0.910 466 S CB 0.379 63.583 63.200 0.006 0.000 0.818 466 S HN 0.034 nan 8.310 nan 0.000 0.490 467 N N 2.443 121.138 118.700 -0.009 0.000 2.491 467 N HA 0.389 4.987 4.740 -0.237 0.000 0.274 467 N C -2.479 173.000 175.510 -0.051 0.000 1.023 467 N CA -2.010 51.028 53.050 -0.021 0.000 0.902 467 N CB 2.164 40.641 38.487 -0.017 0.000 1.267 467 N HN -0.019 nan 8.380 nan 0.000 0.503 468 P HA -0.051 nan 4.420 nan 0.000 0.231 468 P C 0.062 177.313 177.300 -0.080 0.000 1.158 468 P CA 1.012 64.088 63.100 -0.040 0.000 0.763 468 P CB 0.465 32.161 31.700 -0.008 0.000 0.805 469 K N -1.272 119.070 120.400 -0.096 0.000 2.413 469 K HA 0.397 4.575 4.320 -0.237 0.000 0.204 469 K C 0.719 177.197 176.600 -0.202 0.000 1.041 469 K CA -0.247 55.983 56.287 -0.095 0.000 1.082 469 K CB 1.149 33.650 32.500 0.001 0.000 0.871 469 K HN 0.040 nan 8.250 nan 0.000 0.535 470 A N 0.539 123.174 122.820 -0.309 0.000 2.313 470 A HA 0.833 5.011 4.320 -0.237 0.000 0.323 470 A C -0.991 176.230 177.584 -0.604 0.000 1.133 470 A CA -0.522 51.344 52.037 -0.285 0.000 0.847 470 A CB 0.654 19.632 19.000 -0.037 0.000 1.308 470 A HN 0.051 nan 8.150 nan 0.000 0.475 471 F N -1.318 118.734 119.950 0.171 0.000 2.664 471 F HA 0.693 5.080 4.527 -0.234 0.000 0.329 471 F C -0.253 175.634 175.800 0.145 0.000 1.090 471 F CA -0.787 57.309 58.000 0.160 0.000 0.978 471 F CB 2.183 41.252 39.000 0.116 0.000 1.378 471 F HN 0.315 nan 8.300 nan 0.000 0.495 472 V N 2.061 122.188 119.914 0.355 0.000 2.686 472 V HA 0.455 4.433 4.120 -0.237 0.000 0.306 472 V C -1.397 174.833 176.094 0.228 0.000 1.065 472 V CA -0.713 61.730 62.300 0.239 0.000 0.894 472 V CB 2.133 34.057 31.823 0.169 0.000 1.004 472 V HN 0.574 nan 8.190 nan 0.000 0.424 473 L N 4.192 125.544 121.223 0.214 0.000 2.272 473 L HA 0.746 4.945 4.340 -0.237 0.000 0.289 473 L C 0.054 177.057 176.870 0.222 0.000 1.032 473 L CA 0.685 55.643 54.840 0.196 0.000 0.810 473 L CB 1.556 43.680 42.059 0.109 0.000 1.205 473 L HN 0.744 nan 8.230 nan 0.000 0.422 474 T N 6.738 121.398 114.554 0.176 0.000 2.758 474 T HA 0.623 4.831 4.350 -0.237 0.000 0.285 474 T C -0.891 173.892 174.700 0.138 0.000 0.981 474 T CA -0.213 61.956 62.100 0.116 0.000 0.965 474 T CB 0.965 69.858 68.868 0.041 0.000 0.927 474 T HN 0.543 nan 8.240 nan 0.000 0.448 475 L N 3.083 124.390 121.223 0.141 0.000 2.401 475 L HA 0.794 4.992 4.340 -0.237 0.000 0.266 475 L C -1.012 175.914 176.870 0.094 0.000 0.991 475 L CA -0.718 54.211 54.840 0.148 0.000 0.818 475 L CB 1.860 44.008 42.059 0.149 0.000 1.321 475 L HN 0.797 nan 8.230 nan 0.000 0.413 476 C N 3.580 122.934 119.300 0.091 0.000 2.329 476 C HA 0.820 5.138 4.460 -0.237 0.000 0.329 476 C C -0.928 174.140 174.990 0.130 0.000 1.275 476 C CA -0.090 58.972 59.018 0.073 0.000 1.726 476 C CB -0.215 27.551 27.740 0.043 0.000 2.291 476 C HN 0.960 nan 8.230 nan 0.000 0.514 477 H N 3.240 122.302 119.070 -0.012 0.000 2.966 477 H HA 0.363 4.775 4.556 -0.241 0.000 0.347 477 H C -0.061 175.260 175.328 -0.012 0.000 1.048 477 H CA -0.024 55.974 56.048 -0.084 0.000 1.295 477 H CB 0.300 29.970 29.762 -0.154 0.000 1.744 477 H HN 0.897 nan 8.280 nan 0.000 0.513 478 H N 4.579 123.387 119.070 -0.437 0.000 2.713 478 H HA -0.198 4.216 4.556 -0.236 0.000 0.311 478 H C 0.300 175.558 175.328 -0.116 0.000 1.175 478 H CA 1.196 57.066 56.048 -0.297 0.000 1.143 478 H CB -1.579 27.997 29.762 -0.311 0.000 1.434 478 H HN 0.916 nan 8.280 nan 0.000 0.418 479 Q N -2.598 117.223 119.800 0.034 0.000 2.439 479 Q HA -0.238 3.960 4.340 -0.237 0.000 0.247 479 Q C -0.179 175.838 176.000 0.029 0.000 0.899 479 Q CA 1.459 57.278 55.803 0.026 0.000 1.201 479 Q CB -0.424 28.325 28.738 0.017 0.000 1.608 479 Q HN 0.439 nan 8.270 nan 0.000 0.563 480 K N 0.900 121.326 120.400 0.043 0.000 2.244 480 K HA 0.444 4.622 4.320 -0.237 0.000 0.260 480 K C -0.063 176.548 176.600 0.019 0.000 0.951 480 K CA -0.774 55.537 56.287 0.040 0.000 0.826 480 K CB 1.507 34.047 32.500 0.066 0.000 1.108 480 K HN 0.004 nan 8.250 nan 0.000 0.433 481 I N 3.168 123.719 120.570 -0.032 0.000 2.342 481 I HA 0.230 4.258 4.170 -0.237 0.000 0.291 481 I C 0.404 176.473 176.117 -0.080 0.000 1.010 481 I CA -0.456 60.769 61.300 -0.125 0.000 1.308 481 I CB 0.529 38.279 38.000 -0.416 0.000 1.400 481 I HN 0.210 nan 8.210 nan 0.000 0.488 482 K N 5.391 125.756 120.400 -0.058 0.000 2.316 482 K HA 0.470 4.648 4.320 -0.237 0.000 0.251 482 K C -0.873 175.628 176.600 -0.165 0.000 0.934 482 K CA -0.825 55.386 56.287 -0.126 0.000 0.802 482 K CB 2.158 34.617 32.500 -0.068 0.000 1.171 482 K HN 0.444 nan 8.250 nan 0.000 0.426 483 N N 1.258 119.770 118.700 -0.312 0.000 2.342 483 N HA 0.452 5.050 4.740 -0.237 0.000 0.293 483 N C -1.391 173.856 175.510 -0.438 0.000 1.026 483 N CA -0.434 52.504 53.050 -0.188 0.000 0.857 483 N CB 0.957 39.428 38.487 -0.027 0.000 1.256 483 N HN 0.256 nan 8.380 nan 0.000 0.484 484 F N 1.068 121.028 119.950 0.016 0.000 2.460 484 F HA 0.318 4.701 4.527 -0.239 0.000 0.341 484 F C 0.074 175.900 175.800 0.042 0.000 1.130 484 F CA -0.956 57.047 58.000 0.005 0.000 0.962 484 F CB 1.410 40.376 39.000 -0.055 0.000 1.171 484 F HN 0.122 nan 8.300 nan 0.000 0.436 485 Q N 4.256 124.166 119.800 0.183 0.000 2.296 485 Q HA 0.339 4.537 4.340 -0.237 0.000 0.262 485 Q C -0.224 175.902 176.000 0.210 0.000 0.981 485 Q CA 0.170 56.073 55.803 0.168 0.000 0.905 485 Q CB 1.645 30.451 28.738 0.113 0.000 1.186 485 Q HN 0.638 nan 8.270 nan 0.000 0.399 486 I N 4.680 125.400 120.570 0.249 0.000 2.306 486 I HA 0.237 4.265 4.170 -0.237 0.000 0.288 486 I C -0.200 176.132 176.117 0.358 0.000 1.036 486 I CA -0.314 61.176 61.300 0.316 0.000 1.221 486 I CB 0.485 38.698 38.000 0.355 0.000 1.385 486 I HN 0.264 nan 8.210 nan 0.000 0.472 487 L N 8.425 129.827 121.223 0.299 0.000 2.334 487 L HA 0.576 4.774 4.340 -0.237 0.000 0.275 487 L C -2.202 174.787 176.870 0.198 0.000 1.036 487 L CA -1.965 53.012 54.840 0.228 0.000 0.807 487 L CB 1.414 43.551 42.059 0.131 0.000 1.231 487 L HN 0.317 nan 8.230 nan 0.000 0.438 488 P HA 0.206 nan 4.420 nan 0.000 0.275 488 P C -1.046 176.168 177.300 -0.143 0.000 1.228 488 P CA -0.358 62.594 63.100 -0.247 0.000 0.786 488 P CB 1.435 33.023 31.700 -0.187 0.000 0.927 496 F N 1.810 121.551 119.950 -0.347 0.000 2.575 496 F HA 0.887 5.271 4.527 -0.238 0.000 0.330 496 F C -0.412 175.066 175.800 -0.537 0.000 1.056 496 F CA -1.176 56.663 58.000 -0.269 0.000 0.964 496 F CB 1.296 40.233 39.000 -0.105 0.000 1.258 496 F HN 0.420 nan 8.300 nan 0.000 0.484 497 F N 0.320 120.471 119.950 0.334 0.000 2.546 497 F HA 0.683 5.070 4.527 -0.233 0.000 0.320 497 F C -0.006 175.984 175.800 0.316 0.000 1.076 497 F CA -0.781 57.394 58.000 0.292 0.000 0.928 497 F CB 2.144 41.314 39.000 0.283 0.000 1.189 497 F HN 0.329 nan 8.300 nan 0.000 0.465 498 S N 1.302 117.260 115.700 0.429 0.000 2.537 498 S HA 0.562 4.890 4.470 -0.237 0.000 0.271 498 S C -0.689 174.082 174.600 0.286 0.000 1.148 498 S CA -0.699 57.711 58.200 0.349 0.000 0.868 498 S CB 1.183 64.497 63.200 0.189 0.000 1.115 498 S HN 0.657 nan 8.310 nan 0.000 0.461 499 L N 1.433 122.811 121.223 0.259 0.000 2.906 499 L HA 0.649 4.847 4.340 -0.237 0.000 0.255 499 L C 0.163 177.128 176.870 0.159 0.000 1.166 499 L CA -0.037 54.914 54.840 0.185 0.000 0.977 499 L CB 0.273 42.386 42.059 0.090 0.000 1.313 499 L HN 0.535 nan 8.230 nan 0.000 0.549 500 D N -1.826 118.669 120.400 0.157 0.000 2.957 500 D HA 0.172 4.670 4.640 -0.237 0.000 0.352 500 D C 0.232 176.587 176.300 0.092 0.000 1.352 500 D CA -0.294 53.780 54.000 0.124 0.000 0.831 500 D CB -0.069 40.807 40.800 0.126 0.000 1.147 500 D HN 0.131 nan 8.370 nan 0.000 0.467 501 D N 0.359 120.813 120.400 0.090 0.000 2.911 501 D HA -0.181 4.317 4.640 -0.237 0.000 0.227 501 D C 1.314 177.638 176.300 0.040 0.000 1.164 501 D CA 2.092 56.129 54.000 0.062 0.000 0.782 501 D CB -1.277 39.553 40.800 0.050 0.000 1.094 501 D HN 0.824 nan 8.370 nan 0.000 0.425 502 G N -0.973 107.853 108.800 0.043 0.000 2.176 502 G HA2 -0.393 3.425 3.960 -0.237 0.000 0.253 502 G HA3 -0.393 3.425 3.960 -0.237 0.000 0.253 502 G C 1.112 175.989 174.900 -0.038 0.000 0.979 502 G CA 0.489 45.590 45.100 0.001 0.000 0.641 502 G HN 0.458 nan 8.290 nan 0.000 0.530 503 N N 0.313 119.004 118.700 -0.015 0.000 2.244 503 N HA -0.009 4.589 4.740 -0.237 0.000 0.183 503 N C 0.480 175.931 175.510 -0.098 0.000 1.016 503 N CA 1.725 54.752 53.050 -0.040 0.000 0.866 503 N CB 0.004 38.491 38.487 -0.000 0.000 0.980 503 N HN 0.516 nan 8.380 nan 0.000 0.430 504 T N 1.478 115.973 114.554 -0.100 0.000 2.890 504 T HA 0.396 4.604 4.350 -0.237 0.000 0.295 504 T C -0.353 174.120 174.700 -0.378 0.000 0.993 504 T CA -0.719 61.215 62.100 -0.278 0.000 0.979 504 T CB 2.168 70.938 68.868 -0.164 0.000 0.967 504 T HN -0.078 nan 8.240 nan 0.000 0.441 505 K N 2.317 122.324 120.400 -0.654 0.000 2.259 505 K HA 0.772 4.950 4.320 -0.237 0.000 0.249 505 K C -1.251 174.798 176.600 -0.919 0.000 0.942 505 K CA -0.794 55.172 56.287 -0.534 0.000 0.816 505 K CB 1.770 34.056 32.500 -0.358 0.000 1.155 505 K HN 0.378 nan 8.250 nan 0.000 0.428 506 F N -0.273 119.759 119.950 0.136 0.000 2.588 506 F HA 0.150 4.539 4.527 -0.230 0.000 0.314 506 F C 1.404 177.463 175.800 0.432 0.000 1.069 506 F CA -0.874 57.242 58.000 0.194 0.000 0.931 506 F CB 2.065 41.141 39.000 0.127 0.000 1.260 506 F HN 0.633 nan 8.300 nan 0.000 0.465 507 S N -0.700 115.321 115.700 0.536 0.000 2.453 507 S HA 0.081 4.409 4.470 -0.237 0.000 0.231 507 S C -0.201 174.634 174.600 0.392 0.000 1.005 507 S CA 1.133 59.586 58.200 0.422 0.000 0.949 507 S CB -0.785 62.587 63.200 0.287 0.000 0.774 507 S HN 0.786 nan 8.310 nan 0.000 0.510 508 D N -1.578 119.029 120.400 0.345 0.000 2.725 508 D HA 0.305 4.803 4.640 -0.237 0.000 0.292 508 D C 0.402 176.664 176.300 -0.064 0.000 1.288 508 D CA -0.851 53.204 54.000 0.091 0.000 0.784 508 D CB 0.020 40.858 40.800 0.064 0.000 1.308 508 D HN -0.047 nan 8.370 nan 0.000 0.429 509 L N 0.018 121.056 121.223 -0.309 0.000 2.201 509 L HA 0.014 4.212 4.340 -0.237 0.000 0.212 509 L C 2.060 178.867 176.870 -0.106 0.000 1.105 509 L CA 0.830 55.481 54.840 -0.314 0.000 0.775 509 L CB -0.546 41.186 42.059 -0.545 0.000 0.913 509 L HN 0.475 nan 8.230 nan 0.000 0.440 510 I N -0.407 120.225 120.570 0.104 0.000 2.202 510 I HA -0.313 3.715 4.170 -0.237 0.000 0.242 510 I C 2.715 178.850 176.117 0.030 0.000 1.091 510 I CA 1.337 62.764 61.300 0.210 0.000 1.368 510 I CB -0.333 37.798 38.000 0.219 0.000 1.058 510 I HN 0.370 nan 8.210 nan 0.000 0.410 511 Q N 1.269 121.089 119.800 0.033 0.000 2.084 511 Q HA -0.239 3.959 4.340 -0.237 0.000 0.202 511 Q C 2.400 178.281 176.000 -0.198 0.000 0.978 511 Q CA 1.574 57.406 55.803 0.049 0.000 0.844 511 Q CB -0.048 28.820 28.738 0.217 0.000 0.898 511 Q HN 0.539 nan 8.270 nan 0.000 0.426 512 L N -0.079 120.865 121.223 -0.465 0.000 1.994 512 L HA -0.188 4.010 4.340 -0.237 0.000 0.208 512 L C 2.229 178.762 176.870 -0.562 0.000 1.071 512 L CA 1.198 55.410 54.840 -1.048 0.000 0.745 512 L CB -0.262 41.395 42.059 -0.670 0.000 0.892 512 L HN 0.113 nan 8.230 nan 0.000 0.431 513 V N 0.105 119.733 119.914 -0.478 0.000 2.343 513 V HA -0.304 3.674 4.120 -0.237 0.000 0.247 513 V C 2.167 178.055 176.094 -0.342 0.000 1.051 513 V CA 2.058 64.038 62.300 -0.533 0.000 1.036 513 V CB -0.781 30.454 31.823 -0.980 0.000 0.654 513 V HN 0.505 nan 8.190 nan 0.000 0.451 514 D N -0.583 119.691 120.400 -0.210 0.000 2.149 514 D HA -0.182 4.316 4.640 -0.237 0.000 0.198 514 D C 1.824 178.051 176.300 -0.122 0.000 0.990 514 D CA 1.276 55.213 54.000 -0.105 0.000 0.839 514 D CB -0.285 40.509 40.800 -0.010 0.000 0.948 514 D HN 0.478 nan 8.370 nan 0.000 0.460 515 F N 0.181 119.942 119.950 -0.315 0.000 2.084 515 F HA -0.189 4.196 4.527 -0.236 0.000 0.296 515 F C 1.783 177.329 175.800 -0.422 0.000 1.111 515 F CA 1.176 58.964 58.000 -0.354 0.000 1.224 515 F CB -0.438 38.298 39.000 -0.440 0.000 0.991 515 F HN -0.088 nan 8.300 nan 0.000 0.471 516 Y N 0.738 120.872 120.300 -0.277 0.000 2.616 516 Y HA -0.058 4.348 4.550 -0.240 0.000 0.296 516 Y C 2.235 177.868 175.900 -0.445 0.000 1.154 516 Y CA 0.797 58.663 58.100 -0.391 0.000 1.325 516 Y CB -0.870 37.374 38.460 -0.359 0.000 1.007 516 Y HN 0.283 nan 8.280 nan 0.000 0.542 517 Q N -0.706 118.915 119.800 -0.299 0.000 2.331 517 Q HA 0.019 4.217 4.340 -0.237 0.000 0.203 517 Q C 1.434 177.285 176.000 -0.248 0.000 0.944 517 Q CA 0.859 56.497 55.803 -0.275 0.000 0.892 517 Q CB 0.165 28.779 28.738 -0.205 0.000 0.983 517 Q HN 0.516 nan 8.270 nan 0.000 0.482 518 L N -0.535 120.498 121.223 -0.318 0.000 2.672 518 L HA 0.224 4.422 4.340 -0.237 0.000 0.236 518 L C 0.043 176.683 176.870 -0.383 0.000 1.092 518 L CA -0.013 54.645 54.840 -0.304 0.000 0.887 518 L CB 0.374 42.269 42.059 -0.274 0.000 1.168 518 L HN 0.033 nan 8.230 nan 0.000 0.502 519 N N 0.570 118.940 118.700 -0.550 0.000 2.371 519 N HA 0.134 4.732 4.740 -0.237 0.000 0.291 519 N C 0.106 175.458 175.510 -0.264 0.000 1.053 519 N CA -0.255 52.480 53.050 -0.526 0.000 0.870 519 N CB 2.876 40.744 38.487 -1.033 0.000 1.503 519 N HN -0.055 nan 8.380 nan 0.000 0.485 520 K N 2.109 122.425 120.400 -0.139 0.000 2.026 520 K HA -0.098 4.081 4.320 -0.237 0.000 0.208 520 K C 1.149 177.785 176.600 0.060 0.000 1.048 520 K CA 1.771 58.016 56.287 -0.069 0.000 0.929 520 K CB -0.330 32.110 32.500 -0.100 0.000 0.713 520 K HN 0.802 nan 8.250 nan 0.000 0.439 521 G N -0.187 108.679 108.800 0.111 0.000 2.574 521 G HA2 -0.377 3.441 3.960 -0.237 0.000 0.286 521 G HA3 -0.377 3.441 3.960 -0.237 0.000 0.286 521 G C 0.747 175.696 174.900 0.081 0.000 1.212 521 G CA 1.070 46.306 45.100 0.228 0.000 0.979 521 G HN 0.678 nan 8.290 nan 0.000 0.557 522 V N -0.374 119.569 119.914 0.049 0.000 3.461 522 V HA 0.490 4.468 4.120 -0.237 0.000 0.267 522 V C 1.565 177.576 176.094 -0.137 0.000 1.186 522 V CA 1.230 63.518 62.300 -0.020 0.000 1.154 522 V CB -0.786 31.049 31.823 0.019 0.000 0.802 522 V HN 0.603 nan 8.190 nan 0.000 0.474 523 L N 1.505 122.539 121.223 -0.315 0.000 2.452 523 L HA 0.276 4.474 4.340 -0.237 0.000 0.267 523 L C -0.568 176.155 176.870 -0.245 0.000 1.188 523 L CA -1.356 53.206 54.840 -0.464 0.000 0.821 523 L CB 0.358 42.044 42.059 -0.622 0.000 1.102 523 L HN 0.051 nan 8.230 nan 0.000 0.470 524 P HA -0.066 nan 4.420 nan 0.000 0.223 524 P C 0.017 176.951 177.300 -0.610 0.000 1.151 524 P CA 0.635 63.533 63.100 -0.336 0.000 0.787 524 P CB 0.067 31.604 31.700 -0.271 0.000 0.788 525 C N -3.533 115.490 119.300 -0.463 0.000 3.259 525 C HA 0.530 4.848 4.460 -0.237 0.000 0.344 525 C C -0.555 174.274 174.990 -0.267 0.000 1.401 525 C CA -1.531 57.261 59.018 -0.376 0.000 1.219 525 C CB 1.186 28.681 27.740 -0.408 0.000 1.521 525 C HN -0.112 nan 8.230 nan 0.000 0.455 526 K N 0.673 120.946 120.400 -0.213 0.000 2.168 526 K HA 0.540 4.718 4.320 -0.237 0.000 0.258 526 K C -0.544 175.901 176.600 -0.259 0.000 1.010 526 K CA -0.207 55.947 56.287 -0.221 0.000 0.929 526 K CB 0.440 32.823 32.500 -0.195 0.000 0.998 526 K HN 0.558 nan 8.250 nan 0.000 0.479 527 L N 2.908 123.906 121.223 -0.375 0.000 2.361 527 L HA 0.089 4.287 4.340 -0.237 0.000 0.278 527 L C 1.333 178.016 176.870 -0.312 0.000 1.113 527 L CA 0.195 54.687 54.840 -0.580 0.000 0.849 527 L CB 0.501 41.822 42.059 -1.230 0.000 1.155 527 L HN 0.748 nan 8.230 nan 0.000 0.452 528 K N 1.866 122.203 120.400 -0.105 0.000 2.309 528 K HA 0.178 4.356 4.320 -0.237 0.000 0.210 528 K C 0.074 176.574 176.600 -0.167 0.000 1.114 528 K CA -0.023 56.134 56.287 -0.218 0.000 0.912 528 K CB 0.641 32.910 32.500 -0.384 0.000 1.198 528 K HN 0.533 nan 8.250 nan 0.000 0.471 529 H N 0.885 120.153 119.070 0.331 0.000 2.529 529 H HA 0.166 4.603 4.556 -0.198 0.000 0.348 529 H C -0.773 174.592 175.328 0.062 0.000 1.079 529 H CA -0.741 55.430 56.048 0.204 0.000 1.198 529 H CB 1.230 31.023 29.762 0.051 0.000 1.521 529 H HN 0.386 nan 8.280 nan 0.000 0.514 530 H N 0.633 119.670 119.070 -0.054 0.000 2.481 530 H HA 0.243 4.779 4.556 -0.033 0.000 0.339 530 H C -0.397 174.831 175.328 -0.167 0.000 1.131 530 H CA -0.522 55.199 56.048 -0.546 0.000 1.301 530 H CB 0.510 30.042 29.762 -0.384 0.000 1.476 530 H HN 0.376 nan 8.280 nan 0.000 0.529 531 C N 4.136 123.345 119.300 -0.153 0.000 2.637 531 C HA 0.213 4.532 4.460 -0.237 0.000 0.418 531 C C 1.322 176.443 174.990 0.219 0.000 1.319 531 C CA -0.533 58.467 59.018 -0.030 0.000 1.949 531 C CB -1.048 26.637 27.740 -0.091 0.000 2.639 531 C HN 0.627 nan 8.230 nan 0.000 0.594 532 I N 4.330 124.950 120.570 0.084 0.000 2.496 532 I HA 0.164 4.192 4.170 -0.237 0.000 0.285 532 I C 1.133 177.330 176.117 0.134 0.000 1.080 532 I CA 0.017 61.380 61.300 0.105 0.000 1.404 532 I CB 0.260 38.258 38.000 -0.003 0.000 1.403 532 I HN 0.701 nan 8.210 nan 0.000 0.539 533 R N 0.000 120.456 120.500 -0.074 0.000 2.786 533 R HA 0.000 4.198 4.340 -0.237 0.000 0.208 533 R CA 0.000 55.908 56.100 -0.320 0.000 0.921 533 R CB 0.000 30.088 30.300 -0.353 0.000 0.687 533 R HN 0.000 nan 8.270 nan 0.000 0.535