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 3hvq_1_D DATA FIRST_RESID 435 DATA SEQUENCE QPDMEYSEIV GLPQEEEIPA NRKIKFSCAP IKVFNTYSNE DYDRRNDDVD DATA SEQUENCE PVAASAEYEL EKRVE 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 435 Q HA 0.000 nan 4.340 nan 0.000 0.214 435 Q C 0.000 175.986 176.000 -0.024 0.000 1.003 435 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 435 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 436 P HA 0.130 nan 4.420 nan 0.000 0.267 436 P C -0.865 176.425 177.300 -0.016 0.000 1.205 436 P CA 0.328 63.395 63.100 -0.054 0.000 0.765 436 P CB 0.440 32.115 31.700 -0.041 0.000 0.828 437 D N 3.766 124.162 120.400 -0.007 0.000 2.422 437 D HA 0.063 4.703 4.640 0.001 0.000 0.227 437 D C 0.989 177.375 176.300 0.143 0.000 1.190 437 D CA -0.327 53.699 54.000 0.043 0.000 0.905 437 D CB 0.520 41.336 40.800 0.027 0.000 1.034 437 D HN 0.071 nan 8.370 nan 0.000 0.507 438 M N 1.488 121.163 119.600 0.126 0.000 2.476 438 M HA -0.012 4.469 4.480 0.001 0.000 0.262 438 M C 0.445 176.866 176.300 0.201 0.000 1.079 438 M CA 0.595 56.028 55.300 0.222 0.000 1.104 438 M CB -0.679 32.001 32.600 0.133 0.000 1.409 438 M HN 0.247 nan 8.290 nan 0.000 0.467 439 E N 1.726 121.943 120.200 0.029 0.000 1.802 439 E HA 0.089 4.440 4.350 0.001 0.000 0.265 439 E C -0.700 175.776 176.600 -0.207 0.000 1.168 439 E CA -0.151 56.144 56.400 -0.174 0.000 1.033 439 E CB -0.708 28.908 29.700 -0.140 0.000 1.095 439 E HN 0.272 nan 8.360 nan 0.000 0.436 440 Y N 0.252 120.421 120.300 -0.219 0.000 2.457 440 Y HA 0.299 4.850 4.550 0.001 0.000 0.341 440 Y C 0.719 176.450 175.900 -0.282 0.000 1.240 440 Y CA -1.281 56.526 58.100 -0.488 0.000 1.437 440 Y CB 0.450 38.205 38.460 -1.175 0.000 1.328 440 Y HN 0.185 nan 8.280 nan 0.000 0.588 441 S N 0.787 116.451 115.700 -0.060 0.000 2.608 441 S HA 0.489 4.960 4.470 0.001 0.000 0.291 441 S C -0.841 173.790 174.600 0.052 0.000 1.146 441 S CA -1.005 57.178 58.200 -0.027 0.000 1.043 441 S CB 1.311 64.488 63.200 -0.039 0.000 1.037 441 S HN 0.778 nan 8.310 nan 0.000 0.520 442 E N 1.021 121.253 120.200 0.053 0.000 2.204 442 E HA 0.588 4.938 4.350 0.001 0.000 0.276 442 E C -0.313 176.290 176.600 0.006 0.000 0.974 442 E CA -0.744 55.680 56.400 0.040 0.000 0.815 442 E CB 1.604 31.343 29.700 0.066 0.000 1.119 442 E HN 0.742 nan 8.360 nan 0.000 0.393 443 I N -1.905 118.662 120.570 -0.005 0.000 3.067 443 I HA 0.488 4.658 4.170 0.001 0.000 0.312 443 I C -0.177 175.937 176.117 -0.004 0.000 1.073 443 I CA -1.419 59.877 61.300 -0.005 0.000 1.016 443 I CB 1.280 39.276 38.000 -0.008 0.000 1.227 443 I HN 0.129 nan 8.210 nan 0.000 0.456 444 V N 2.895 122.807 119.914 -0.003 0.000 2.720 444 V HA 0.144 4.265 4.120 0.001 0.000 0.307 444 V C 1.280 177.372 176.094 -0.003 0.000 1.071 444 V CA 0.898 63.196 62.300 -0.003 0.000 1.199 444 V CB -0.086 31.735 31.823 -0.003 0.000 0.900 444 V HN 0.974 nan 8.190 nan 0.000 0.494 445 G N 3.958 112.758 108.800 -0.000 0.000 2.535 445 G HA2 0.492 4.453 3.960 0.001 0.000 0.282 445 G HA3 0.492 4.453 3.960 0.001 0.000 0.282 445 G C -0.281 174.619 174.900 0.000 0.000 1.350 445 G CA -1.115 43.986 45.100 0.002 0.000 1.039 445 G HN 0.665 nan 8.290 nan 0.000 0.509 446 L N 1.964 123.190 121.223 0.005 0.000 2.490 446 L HA 0.191 4.532 4.340 0.001 0.000 0.274 446 L C -1.476 175.392 176.870 -0.004 0.000 1.201 446 L CA -1.264 53.570 54.840 -0.009 0.000 0.869 446 L CB 0.392 42.446 42.059 -0.008 0.000 1.123 446 L HN 0.325 nan 8.230 nan 0.000 0.484 447 P HA 0.000 nan 4.420 nan 0.000 0.272 447 P C -0.876 176.424 177.300 -0.000 0.000 1.230 447 P CA -0.493 62.601 63.100 -0.009 0.000 0.788 447 P CB 0.567 32.256 31.700 -0.018 0.000 0.949 448 Q N 0.825 120.631 119.800 0.009 0.000 2.311 448 Q HA 0.028 4.369 4.340 0.001 0.000 0.272 448 Q C -0.145 175.863 176.000 0.013 0.000 1.012 448 Q CA 0.416 56.230 55.803 0.020 0.000 0.891 448 Q CB 0.203 28.951 28.738 0.017 0.000 1.201 448 Q HN 0.310 nan 8.270 nan 0.000 0.391 449 E N 1.435 121.650 120.200 0.024 0.000 2.338 449 E HA -0.028 4.322 4.350 0.001 0.000 0.272 449 E C 0.359 176.970 176.600 0.017 0.000 1.029 449 E CA -0.188 56.222 56.400 0.017 0.000 0.872 449 E CB 1.185 30.907 29.700 0.037 0.000 1.015 449 E HN 0.549 nan 8.360 nan 0.000 0.417 450 E N 1.893 122.098 120.200 0.009 0.000 2.051 450 E HA -0.089 4.262 4.350 0.001 0.000 0.189 450 E C 0.619 177.227 176.600 0.013 0.000 0.979 450 E CA 1.362 57.767 56.400 0.009 0.000 0.803 450 E CB 0.082 29.784 29.700 0.003 0.000 0.761 450 E HN 0.677 nan 8.360 nan 0.000 0.451 451 E N 0.245 120.453 120.200 0.013 0.000 2.546 451 E HA 0.480 4.830 4.350 0.001 0.000 0.227 451 E C -0.312 176.303 176.600 0.024 0.000 1.009 451 E CA -0.266 56.143 56.400 0.016 0.000 0.813 451 E CB -0.387 29.320 29.700 0.011 0.000 1.269 451 E HN 0.369 nan 8.360 nan 0.000 0.432 452 I N 2.788 123.377 120.570 0.032 0.000 2.533 452 I HA 0.185 4.355 4.170 0.001 0.000 0.284 452 I C -1.811 174.327 176.117 0.035 0.000 1.109 452 I CA -1.580 59.747 61.300 0.045 0.000 1.412 452 I CB 1.177 39.206 38.000 0.049 0.000 1.396 452 I HN 0.375 nan 8.210 nan 0.000 0.543 453 P HA -0.057 nan 4.420 nan 0.000 0.264 453 P C 0.498 177.813 177.300 0.024 0.000 1.179 453 P CA 0.051 63.170 63.100 0.031 0.000 0.763 453 P CB 0.719 32.441 31.700 0.038 0.000 0.806 454 A N 3.784 126.614 122.820 0.017 0.000 1.859 454 A HA -0.219 4.102 4.320 0.001 0.000 0.217 454 A C 1.373 178.963 177.584 0.010 0.000 1.198 454 A CA 1.758 53.803 52.037 0.013 0.000 0.629 454 A CB -0.701 18.305 19.000 0.010 0.000 0.830 454 A HN 0.645 nan 8.150 nan 0.000 0.446 455 N N -0.812 117.893 118.700 0.009 0.000 2.273 455 N HA 0.091 4.832 4.740 0.001 0.000 0.231 455 N C 0.112 175.623 175.510 0.002 0.000 1.134 455 N CA -0.115 52.938 53.050 0.005 0.000 0.856 455 N CB 0.220 38.709 38.487 0.003 0.000 1.068 455 N HN 0.442 nan 8.380 nan 0.000 0.510 456 R N 1.498 122.002 120.500 0.007 0.000 2.522 456 R HA 0.015 4.356 4.340 0.001 0.000 0.284 456 R C 0.927 177.217 176.300 -0.016 0.000 1.032 456 R CA 0.187 56.288 56.100 0.002 0.000 1.049 456 R CB 0.660 30.971 30.300 0.019 0.000 0.956 456 R HN -0.117 nan 8.270 nan 0.000 0.422 457 K N 4.369 124.751 120.400 -0.030 0.000 2.141 457 K HA 0.048 4.369 4.320 0.001 0.000 0.202 457 K C 1.086 177.641 176.600 -0.076 0.000 1.045 457 K CA 0.632 56.893 56.287 -0.043 0.000 0.971 457 K CB -0.350 32.127 32.500 -0.038 0.000 0.795 457 K HN 0.675 nan 8.250 nan 0.000 0.459 458 I N 0.802 121.304 120.570 -0.113 0.000 2.892 458 I HA 0.057 4.228 4.170 0.001 0.000 0.287 458 I C -0.462 175.505 176.117 -0.250 0.000 1.205 458 I CA -0.180 60.994 61.300 -0.210 0.000 1.409 458 I CB 0.380 38.199 38.000 -0.302 0.000 1.367 458 I HN -0.186 nan 8.210 nan 0.000 0.597 459 K N 3.979 124.190 120.400 -0.315 0.000 2.395 459 K HA 0.643 4.963 4.320 0.001 0.000 0.247 459 K C -1.530 174.819 176.600 -0.420 0.000 0.973 459 K CA -0.334 55.803 56.287 -0.250 0.000 0.828 459 K CB 1.957 34.396 32.500 -0.102 0.000 1.272 459 K HN 0.441 nan 8.250 nan 0.000 0.439 460 F N 0.435 120.384 119.950 -0.002 0.000 2.449 460 F HA 0.339 4.867 4.527 0.001 0.000 0.342 460 F C 0.573 176.371 175.800 -0.003 0.000 1.127 460 F CA -0.693 57.306 58.000 -0.002 0.000 0.975 460 F CB 2.071 41.070 39.000 -0.002 0.000 1.146 460 F HN 0.309 nan 8.300 nan 0.000 0.444 461 S N 1.618 117.415 115.700 0.160 0.000 2.549 461 S HA 0.019 4.490 4.470 0.001 0.000 0.286 461 S C 0.763 175.415 174.600 0.087 0.000 1.314 461 S CA -0.395 57.858 58.200 0.088 0.000 1.062 461 S CB 0.280 63.514 63.200 0.057 0.000 0.865 461 S HN 0.872 nan 8.310 nan 0.000 0.498 462 C N 4.443 123.777 119.300 0.056 0.000 2.791 462 C HA 0.488 4.949 4.460 0.001 0.000 0.270 462 C C 1.453 176.458 174.990 0.025 0.000 1.257 462 C CA -0.301 58.741 59.018 0.039 0.000 1.699 462 C CB -1.930 25.830 27.740 0.033 0.000 1.904 462 C HN 0.919 nan 8.230 nan 0.000 0.603 463 A N 2.078 124.911 122.820 0.023 0.000 2.406 463 A HA 0.449 4.770 4.320 0.001 0.000 0.243 463 A C -2.191 175.397 177.584 0.006 0.000 1.082 463 A CA -0.468 51.577 52.037 0.012 0.000 0.786 463 A CB -0.398 18.607 19.000 0.008 0.000 1.029 463 A HN 0.260 nan 8.150 nan 0.000 0.495 464 P HA 0.125 nan 4.420 nan 0.000 0.266 464 P C -0.658 176.627 177.300 -0.024 0.000 1.193 464 P CA 0.425 63.522 63.100 -0.005 0.000 0.770 464 P CB 0.251 31.953 31.700 0.003 0.000 0.836 465 I N 2.948 123.503 120.570 -0.026 0.000 2.365 465 I HA 0.125 4.296 4.170 0.001 0.000 0.291 465 I C 0.886 176.951 176.117 -0.086 0.000 1.004 465 I CA -0.431 60.844 61.300 -0.041 0.000 1.311 465 I CB 0.608 38.599 38.000 -0.016 0.000 1.401 465 I HN 0.132 nan 8.210 nan 0.000 0.491 466 K N 5.551 125.849 120.400 -0.170 0.000 2.276 466 K HA 0.402 4.723 4.320 0.001 0.000 0.283 466 K C -0.979 175.480 176.600 -0.234 0.000 1.044 466 K CA -0.431 55.649 56.287 -0.344 0.000 0.944 466 K CB 1.345 33.381 32.500 -0.773 0.000 1.012 466 K HN 0.299 nan 8.250 nan 0.000 0.472 467 V N 5.285 125.072 119.914 -0.212 0.000 2.326 467 V HA 0.284 4.404 4.120 0.001 0.000 0.281 467 V C -0.645 175.369 176.094 -0.133 0.000 1.015 467 V CA -0.786 61.462 62.300 -0.086 0.000 0.823 467 V CB 0.026 31.836 31.823 -0.023 0.000 1.009 467 V HN 0.539 nan 8.190 nan 0.000 0.436 468 F N 2.965 122.952 119.950 0.062 0.000 2.384 468 F HA 0.441 4.969 4.527 0.002 0.000 0.338 468 F C 1.000 176.814 175.800 0.023 0.000 1.103 468 F CA -0.477 57.562 58.000 0.063 0.000 1.157 468 F CB 0.891 39.918 39.000 0.045 0.000 1.167 468 F HN 0.401 nan 8.300 nan 0.000 0.529 469 N N 1.264 120.074 118.700 0.182 0.000 2.488 469 N HA 0.206 4.947 4.740 0.001 0.000 0.274 469 N C -0.055 175.471 175.510 0.026 0.000 1.111 469 N CA 0.017 53.114 53.050 0.078 0.000 0.974 469 N CB 1.654 40.162 38.487 0.036 0.000 1.089 469 N HN 0.612 nan 8.380 nan 0.000 0.465 470 T N 0.670 115.221 114.554 -0.005 0.000 2.773 470 T HA 0.432 4.783 4.350 0.001 0.000 0.278 470 T C -0.707 173.943 174.700 -0.083 0.000 1.011 470 T CA -0.530 61.501 62.100 -0.114 0.000 1.014 470 T CB 0.147 69.009 68.868 -0.011 0.000 1.293 470 T HN 0.259 nan 8.240 nan 0.000 0.554 471 Y N 2.164 122.532 120.300 0.113 0.000 2.610 471 Y HA 0.275 4.826 4.550 0.001 0.000 0.332 471 Y C 1.599 177.572 175.900 0.121 0.000 1.201 471 Y CA -0.149 58.026 58.100 0.125 0.000 1.465 471 Y CB 0.164 38.738 38.460 0.191 0.000 1.283 471 Y HN 0.605 nan 8.280 nan 0.000 0.563 472 S N 1.362 117.206 115.700 0.241 0.000 2.589 472 S HA 0.035 4.506 4.470 0.001 0.000 0.265 472 S C 0.974 175.674 174.600 0.167 0.000 1.342 472 S CA -0.660 57.635 58.200 0.159 0.000 1.005 472 S CB 0.658 63.925 63.200 0.111 0.000 0.909 472 S HN 0.724 nan 8.310 nan 0.000 0.555 473 N N 1.644 120.401 118.700 0.095 0.000 2.205 473 N HA -0.068 4.672 4.740 0.001 0.000 0.186 473 N C 2.182 177.730 175.510 0.063 0.000 1.015 473 N CA 1.619 54.702 53.050 0.055 0.000 0.862 473 N CB -1.172 37.327 38.487 0.019 0.000 0.986 473 N HN 0.927 nan 8.380 nan 0.000 0.429 474 E N 1.209 121.451 120.200 0.070 0.000 2.110 474 E HA -0.147 4.204 4.350 0.001 0.000 0.193 474 E C 1.447 178.096 176.600 0.081 0.000 0.988 474 E CA 1.529 57.967 56.400 0.063 0.000 0.804 474 E CB -0.523 29.210 29.700 0.055 0.000 0.745 474 E HN 0.352 nan 8.360 nan 0.000 0.458 475 D N -2.135 118.339 120.400 0.124 0.000 2.249 475 D HA 0.068 4.709 4.640 0.001 0.000 0.205 475 D C -0.064 176.302 176.300 0.110 0.000 0.962 475 D CA 0.506 54.584 54.000 0.130 0.000 0.860 475 D CB 0.193 41.128 40.800 0.224 0.000 0.955 475 D HN 0.593 nan 8.370 nan 0.000 0.505 476 Y N 1.146 121.428 120.300 -0.030 0.000 2.400 476 Y HA 0.124 4.674 4.550 0.001 0.000 0.335 476 Y C -1.033 174.844 175.900 -0.039 0.000 1.066 476 Y CA -1.153 56.884 58.100 -0.105 0.000 1.285 476 Y CB 0.943 39.300 38.460 -0.171 0.000 1.103 476 Y HN -0.316 nan 8.280 nan 0.000 0.490 477 D N 4.786 125.226 120.400 0.067 0.000 2.344 477 D HA 0.106 4.746 4.640 0.001 0.000 0.253 477 D C 0.582 176.762 176.300 -0.200 0.000 1.255 477 D CA 0.212 54.178 54.000 -0.056 0.000 0.894 477 D CB 0.873 41.670 40.800 -0.005 0.000 1.067 477 D HN 0.681 nan 8.370 nan 0.000 0.492 478 R N 2.474 122.786 120.500 -0.314 0.000 2.317 478 R HA 0.159 4.499 4.340 0.001 0.000 0.208 478 R C 0.668 176.858 176.300 -0.184 0.000 0.914 478 R CA -0.198 55.671 56.100 -0.385 0.000 1.060 478 R CB 0.445 30.486 30.300 -0.431 0.000 1.015 478 R HN 0.226 nan 8.270 nan 0.000 0.498 479 R N 1.366 121.795 120.500 -0.119 0.000 2.734 479 R HA 0.047 4.388 4.340 0.001 0.000 0.266 479 R C -0.126 176.142 176.300 -0.054 0.000 1.044 479 R CA 0.107 56.165 56.100 -0.071 0.000 1.128 479 R CB 0.202 30.473 30.300 -0.048 0.000 1.010 479 R HN -0.116 nan 8.270 nan 0.000 0.461 480 N N 0.864 119.540 118.700 -0.041 0.000 2.549 480 N HA 0.088 4.829 4.740 0.001 0.000 0.281 480 N C -0.897 174.600 175.510 -0.022 0.000 1.084 480 N CA -0.341 52.692 53.050 -0.029 0.000 0.862 480 N CB 1.246 39.716 38.487 -0.028 0.000 1.333 480 N HN 0.447 nan 8.380 nan 0.000 0.523 481 D N 1.148 121.537 120.400 -0.017 0.000 2.347 481 D HA -0.020 4.621 4.640 0.001 0.000 0.213 481 D C 0.141 176.434 176.300 -0.011 0.000 0.985 481 D CA 0.526 54.518 54.000 -0.013 0.000 0.879 481 D CB 0.526 41.320 40.800 -0.011 0.000 0.919 481 D HN 0.563 nan 8.370 nan 0.000 0.526 482 D N 0.463 120.856 120.400 -0.012 0.000 2.277 482 D HA -0.056 4.584 4.640 0.001 0.000 0.208 482 D C 1.065 177.357 176.300 -0.012 0.000 0.962 482 D CA 0.201 54.194 54.000 -0.011 0.000 0.865 482 D CB 0.338 41.131 40.800 -0.011 0.000 0.939 482 D HN 0.132 nan 8.370 nan 0.000 0.510 483 V N 0.395 120.301 119.914 -0.014 0.000 2.446 483 V HA 0.238 4.358 4.120 0.001 0.000 0.276 483 V C -0.208 175.879 176.094 -0.011 0.000 1.030 483 V CA -0.322 61.969 62.300 -0.015 0.000 1.033 483 V CB 1.088 32.901 31.823 -0.017 0.000 0.993 483 V HN -0.188 nan 8.190 nan 0.000 0.477 484 D N 6.087 126.481 120.400 -0.010 0.000 2.412 484 D HA 0.467 5.108 4.640 0.001 0.000 0.276 484 D C -1.781 174.517 176.300 -0.003 0.000 1.196 484 D CA -1.977 52.020 54.000 -0.006 0.000 0.905 484 D CB 2.045 42.843 40.800 -0.004 0.000 1.081 484 D HN 0.361 nan 8.370 nan 0.000 0.502 485 P HA -0.120 nan 4.420 nan 0.000 0.218 485 P C 1.549 178.857 177.300 0.013 0.000 1.148 485 P CA 0.494 63.596 63.100 0.002 0.000 0.822 485 P CB 0.557 32.259 31.700 0.003 0.000 0.784 486 V N 0.182 120.103 119.914 0.012 0.000 2.323 486 V HA -0.200 3.921 4.120 0.001 0.000 0.244 486 V C 2.498 178.605 176.094 0.020 0.000 1.041 486 V CA 2.121 64.431 62.300 0.017 0.000 1.025 486 V CB -1.736 30.095 31.823 0.012 0.000 0.656 486 V HN 0.096 nan 8.190 nan 0.000 0.451 487 A N 0.191 123.019 122.820 0.015 0.000 1.902 487 A HA -0.089 4.232 4.320 0.001 0.000 0.217 487 A C 2.428 180.025 177.584 0.022 0.000 1.181 487 A CA 2.062 54.109 52.037 0.016 0.000 0.623 487 A CB -0.832 18.173 19.000 0.008 0.000 0.818 487 A HN 0.562 nan 8.150 nan 0.000 0.443 488 A N -0.567 122.262 122.820 0.015 0.000 1.902 488 A HA -0.089 4.232 4.320 0.001 0.000 0.217 488 A C 2.441 180.061 177.584 0.060 0.000 1.181 488 A CA 2.110 54.155 52.037 0.014 0.000 0.623 488 A CB -0.881 18.107 19.000 -0.021 0.000 0.818 488 A HN 0.447 nan 8.150 nan 0.000 0.443 489 S N -0.249 115.495 115.700 0.073 0.000 2.368 489 S HA -0.055 4.415 4.470 0.001 0.000 0.225 489 S C 2.313 176.983 174.600 0.116 0.000 1.030 489 S CA 1.204 59.479 58.200 0.126 0.000 0.999 489 S CB -0.467 62.785 63.200 0.088 0.000 0.844 489 S HN 0.807 nan 8.310 nan 0.000 0.459 490 A N 1.576 124.439 122.820 0.070 0.000 1.877 490 A HA -0.161 4.159 4.320 0.001 0.000 0.216 490 A C 2.013 179.636 177.584 0.066 0.000 1.186 490 A CA 1.502 53.571 52.037 0.052 0.000 0.620 490 A CB -0.604 18.416 19.000 0.033 0.000 0.822 490 A HN 0.532 nan 8.150 nan 0.000 0.443 491 E N -1.543 118.703 120.200 0.075 0.000 2.058 491 E HA -0.232 4.119 4.350 0.001 0.000 0.194 491 E C 1.902 178.588 176.600 0.145 0.000 0.997 491 E CA 1.490 57.939 56.400 0.082 0.000 0.801 491 E CB -0.341 29.395 29.700 0.060 0.000 0.746 491 E HN 0.827 nan 8.360 nan 0.000 0.450 492 Y N 1.399 121.699 120.300 -0.000 0.000 2.181 492 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 492 Y C 2.335 178.235 175.900 -0.000 0.000 1.146 492 Y CA 0.669 58.769 58.100 -0.000 0.000 1.164 492 Y CB 0.326 38.786 38.460 -0.000 0.000 0.982 492 Y HN -0.009 nan 8.280 nan 0.000 0.515 493 E N 0.597 120.821 120.200 0.040 0.000 2.118 493 E HA -0.213 4.137 4.350 0.001 0.000 0.195 493 E C 2.136 178.712 176.600 -0.039 0.000 0.992 493 E CA 1.181 57.544 56.400 -0.062 0.000 0.804 493 E CB -0.381 29.303 29.700 -0.027 0.000 0.741 493 E HN 0.574 nan 8.360 nan 0.000 0.458 494 L N 0.486 121.714 121.223 0.009 0.000 2.156 494 L HA -0.122 4.218 4.340 0.001 0.000 0.208 494 L C 2.204 179.083 176.870 0.016 0.000 1.095 494 L CA 0.899 55.746 54.840 0.011 0.000 0.770 494 L CB -0.240 41.833 42.059 0.023 0.000 0.914 494 L HN 0.066 nan 8.230 nan 0.000 0.439 495 E N 0.237 120.464 120.200 0.045 0.000 2.152 495 E HA -0.190 4.161 4.350 0.001 0.000 0.192 495 E C 2.079 178.685 176.600 0.011 0.000 0.983 495 E CA 0.910 57.346 56.400 0.059 0.000 0.818 495 E CB 0.091 29.880 29.700 0.147 0.000 0.758 495 E HN 0.406 nan 8.360 nan 0.000 0.467 496 K N 0.485 120.850 120.400 -0.058 0.000 2.103 496 K HA -0.035 4.286 4.320 0.001 0.000 0.204 496 K C 2.117 178.679 176.600 -0.063 0.000 1.052 496 K CA 0.764 56.988 56.287 -0.106 0.000 0.945 496 K CB 0.042 32.405 32.500 -0.228 0.000 0.722 496 K HN -0.056 nan 8.250 nan 0.000 0.443 497 R N 0.334 120.805 120.500 -0.049 0.000 2.115 497 R HA -0.043 4.298 4.340 0.001 0.000 0.230 497 R C 2.199 178.488 176.300 -0.018 0.000 1.111 497 R CA 0.699 56.780 56.100 -0.032 0.000 0.976 497 R CB -0.261 30.023 30.300 -0.025 0.000 0.870 497 R HN -0.029 nan 8.270 nan 0.000 0.445 498 V N 1.888 121.797 119.914 -0.009 0.000 2.343 498 V HA -0.209 3.912 4.120 0.001 0.000 0.247 498 V C 1.317 177.410 176.094 -0.002 0.000 1.051 498 V CA 1.606 63.906 62.300 -0.001 0.000 1.036 498 V CB -0.466 31.361 31.823 0.008 0.000 0.654 498 V HN 0.471 nan 8.190 nan 0.000 0.451 499 E N 0.000 120.198 120.200 -0.004 0.000 0.000 499 E HA 0.000 4.351 4.350 0.001 0.000 0.000 499 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 499 E CB 0.000 29.702 29.700 0.004 0.000 0.000 499 E HN 0.000 nan 8.360 nan 0.000 0.000