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 1wud_1_B DATA FIRST_RESID 531 DATA SEQUENCE YDRKLFAKLR KLRKSIADES NVPPYVVFND ATLIEXAEQX PITASEXLSV DATA SEQUENCE NGVGXRKLER FGKPFXALIR AHVDGD 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 531 Y HA 0.000 nan 4.550 nan 0.000 0.000 531 Y C 0.000 175.892 175.900 -0.013 0.000 0.000 531 Y CA 0.000 58.073 58.100 -0.045 0.000 0.000 531 Y CB 0.000 38.398 38.460 -0.103 0.000 0.000 532 D N 2.363 122.838 120.400 0.125 0.000 2.338 532 D HA 0.201 4.840 4.640 -0.001 0.000 0.255 532 D C 0.617 177.015 176.300 0.164 0.000 1.237 532 D CA 0.172 54.222 54.000 0.084 0.000 0.883 532 D CB 0.968 41.834 40.800 0.111 0.000 1.087 532 D HN 0.772 nan 8.370 nan 0.000 0.485 533 R N 2.720 123.250 120.500 0.049 0.000 2.115 533 R HA -0.053 4.287 4.340 -0.001 0.000 0.226 533 R C 1.866 178.288 176.300 0.203 0.000 1.100 533 R CA 0.835 57.035 56.100 0.167 0.000 0.980 533 R CB 0.355 30.672 30.300 0.029 0.000 0.875 533 R HN 0.381 nan 8.270 nan 0.000 0.445 534 K N 0.348 120.823 120.400 0.125 0.000 2.155 534 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 534 K C 1.941 178.557 176.600 0.026 0.000 1.052 534 K CA 0.682 57.032 56.287 0.104 0.000 0.948 534 K CB -0.071 32.521 32.500 0.153 0.000 0.728 534 K HN 0.024 nan 8.250 nan 0.000 0.448 535 L N 0.656 121.818 121.223 -0.101 0.000 2.056 535 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 535 L C 2.005 178.879 176.870 0.007 0.000 1.078 535 L CA 1.470 56.138 54.840 -0.287 0.000 0.749 535 L CB -0.601 41.153 42.059 -0.510 0.000 0.901 535 L HN 0.047 nan 8.230 nan 0.000 0.433 536 F N 0.708 120.659 119.950 0.001 0.000 2.126 536 F HA -0.199 4.333 4.527 0.009 0.000 0.299 536 F C 2.293 178.115 175.800 0.037 0.000 1.096 536 F CA 1.436 59.462 58.000 0.043 0.000 1.255 536 F CB -0.921 38.159 39.000 0.133 0.000 0.997 536 F HN 0.175 nan 8.300 nan 0.000 0.479 537 A N 0.312 123.085 122.820 -0.077 0.000 1.883 537 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 537 A C 2.304 179.803 177.584 -0.142 0.000 1.186 537 A CA 2.104 54.043 52.037 -0.163 0.000 0.624 537 A CB -0.782 18.198 19.000 -0.033 0.000 0.822 537 A HN 0.467 nan 8.150 nan 0.000 0.444 538 K N -0.457 119.898 120.400 -0.074 0.000 2.057 538 K HA -0.059 4.261 4.320 -0.001 0.000 0.207 538 K C 1.858 178.417 176.600 -0.069 0.000 1.049 538 K CA 1.458 57.709 56.287 -0.060 0.000 0.931 538 K CB -0.414 32.066 32.500 -0.033 0.000 0.714 538 K HN 0.474 nan 8.250 nan 0.000 0.440 539 L N 0.589 121.787 121.223 -0.041 0.000 2.083 539 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 539 L C 2.512 179.398 176.870 0.025 0.000 1.083 539 L CA 1.266 56.145 54.840 0.064 0.000 0.752 539 L CB -0.355 41.799 42.059 0.159 0.000 0.899 539 L HN 0.153 nan 8.230 nan 0.000 0.433 540 R N -0.019 120.380 120.500 -0.170 0.000 2.081 540 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 540 R C 2.339 178.578 176.300 -0.100 0.000 1.131 540 R CA 1.309 57.296 56.100 -0.189 0.000 0.960 540 R CB -0.214 29.859 30.300 -0.379 0.000 0.856 540 R HN 0.284 nan 8.270 nan 0.000 0.436 541 K N 0.691 121.028 120.400 -0.104 0.000 2.026 541 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 541 K C 2.073 178.621 176.600 -0.087 0.000 1.048 541 K CA 1.005 57.242 56.287 -0.083 0.000 0.929 541 K CB -0.114 32.341 32.500 -0.075 0.000 0.713 541 K HN -0.009 nan 8.250 nan 0.000 0.439 542 L N 1.602 122.752 121.223 -0.122 0.000 2.046 542 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 542 L C 2.363 179.144 176.870 -0.148 0.000 1.077 542 L CA 1.667 56.378 54.840 -0.215 0.000 0.747 542 L CB -0.541 41.247 42.059 -0.452 0.000 0.896 542 L HN 0.125 nan 8.230 nan 0.000 0.432 543 R N -0.310 120.198 120.500 0.013 0.000 2.091 543 R HA -0.238 4.102 4.340 -0.001 0.000 0.238 543 R C 2.478 178.771 176.300 -0.010 0.000 1.136 543 R CA 2.001 58.176 56.100 0.126 0.000 0.959 543 R CB -0.295 30.122 30.300 0.195 0.000 0.856 543 R HN 0.411 nan 8.270 nan 0.000 0.437 544 K N -0.221 120.161 120.400 -0.030 0.000 2.057 544 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 544 K C 2.143 178.714 176.600 -0.048 0.000 1.049 544 K CA 1.782 58.044 56.287 -0.041 0.000 0.931 544 K CB -0.223 32.252 32.500 -0.042 0.000 0.714 544 K HN 0.135 nan 8.250 nan 0.000 0.440 545 S N 0.579 116.246 115.700 -0.055 0.000 2.368 545 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 545 S C 1.958 176.531 174.600 -0.046 0.000 1.030 545 S CA 1.173 59.342 58.200 -0.052 0.000 0.999 545 S CB -0.241 62.921 63.200 -0.062 0.000 0.844 545 S HN 0.358 nan 8.310 nan 0.000 0.459 546 I N 1.527 122.063 120.570 -0.057 0.000 2.252 546 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 546 I C 2.848 178.929 176.117 -0.059 0.000 1.102 546 I CA 1.117 62.392 61.300 -0.043 0.000 1.385 546 I CB -0.527 37.437 38.000 -0.061 0.000 1.064 546 I HN 0.406 nan 8.210 nan 0.000 0.414 547 A N 0.378 123.140 122.820 -0.096 0.000 1.898 547 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 547 A C 1.961 179.509 177.584 -0.059 0.000 1.181 547 A CA 1.989 53.965 52.037 -0.101 0.000 0.620 547 A CB -0.572 18.359 19.000 -0.115 0.000 0.819 547 A HN 0.314 nan 8.150 nan 0.000 0.442 548 D N -0.663 119.710 120.400 -0.045 0.000 2.117 548 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 548 D C 1.913 178.200 176.300 -0.021 0.000 0.987 548 D CA 1.501 55.483 54.000 -0.031 0.000 0.829 548 D CB -0.329 40.455 40.800 -0.027 0.000 0.961 548 D HN 0.721 nan 8.370 nan 0.000 0.460 549 E N 0.074 120.264 120.200 -0.017 0.000 2.153 549 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 549 E C 1.513 178.113 176.600 0.001 0.000 0.988 549 E CA 0.846 57.243 56.400 -0.005 0.000 0.811 549 E CB 0.122 29.824 29.700 0.003 0.000 0.746 549 E HN -0.014 nan 8.360 nan 0.000 0.466 550 S N 0.392 116.092 115.700 0.001 0.000 2.528 550 S HA -0.029 4.441 4.470 -0.001 0.000 0.219 550 S C 0.419 175.013 174.600 -0.010 0.000 0.985 550 S CA 0.505 58.710 58.200 0.009 0.000 0.914 550 S CB -0.076 63.142 63.200 0.031 0.000 0.776 550 S HN 0.445 nan 8.310 nan 0.000 0.526 551 N N 0.716 119.403 118.700 -0.021 0.000 2.758 551 N HA -0.159 4.581 4.740 -0.001 0.000 0.248 551 N C -0.618 174.868 175.510 -0.040 0.000 1.076 551 N CA 0.823 53.858 53.050 -0.025 0.000 0.696 551 N CB -1.778 36.700 38.487 -0.015 0.000 0.979 551 N HN 0.294 nan 8.380 nan 0.000 0.550 552 V N -3.151 116.725 119.914 -0.063 0.000 3.001 552 V HA 0.906 5.026 4.120 -0.001 0.000 0.314 552 V C -2.280 173.738 176.094 -0.128 0.000 1.099 552 V CA -2.098 60.140 62.300 -0.104 0.000 0.989 552 V CB 1.891 33.633 31.823 -0.134 0.000 1.040 552 V HN -0.021 nan 8.190 nan 0.000 0.434 553 P HA 0.297 nan 4.420 nan 0.000 0.268 553 P C -2.261 174.910 177.300 -0.215 0.000 1.205 553 P CA -1.149 61.866 63.100 -0.142 0.000 0.771 553 P CB 0.106 31.736 31.700 -0.118 0.000 0.858 554 P HA -0.234 nan 4.420 nan 0.000 0.216 554 P C 1.300 178.546 177.300 -0.091 0.000 1.154 554 P CA 1.559 64.615 63.100 -0.074 0.000 0.865 554 P CB -0.623 31.082 31.700 0.007 0.000 0.789 555 Y N -1.676 118.604 120.300 -0.033 0.000 2.333 555 Y HA -0.100 4.449 4.550 -0.001 0.000 0.290 555 Y C 1.816 177.685 175.900 -0.051 0.000 1.144 555 Y CA 0.586 58.673 58.100 -0.021 0.000 1.228 555 Y CB -1.797 36.662 38.460 -0.002 0.000 0.985 555 Y HN -0.254 nan 8.280 nan 0.000 0.542 556 V N 0.137 119.631 119.914 -0.700 0.000 2.626 556 V HA -0.244 3.876 4.120 -0.001 0.000 0.252 556 V C 2.366 178.259 176.094 -0.336 0.000 1.067 556 V CA 1.445 63.432 62.300 -0.522 0.000 1.081 556 V CB -0.485 31.008 31.823 -0.550 0.000 0.686 556 V HN 0.458 nan 8.190 nan 0.000 0.468 557 V N -1.469 118.175 119.914 -0.449 0.000 2.232 557 V HA -0.029 4.091 4.120 -0.001 0.000 0.239 557 V C 0.617 176.167 176.094 -0.908 0.000 1.040 557 V CA 1.518 63.306 62.300 -0.853 0.000 0.996 557 V CB -0.346 30.958 31.823 -0.865 0.000 0.638 557 V HN 0.402 nan 8.190 nan 0.000 0.453 558 F N -0.114 119.701 119.950 -0.225 0.000 2.581 558 F HA 0.450 4.979 4.527 0.002 0.000 0.311 558 F C 0.012 175.792 175.800 -0.032 0.000 1.113 558 F CA -1.791 56.125 58.000 -0.139 0.000 0.935 558 F CB 0.925 39.767 39.000 -0.263 0.000 1.232 558 F HN 0.195 nan 8.300 nan 0.000 0.445 559 N N 0.217 119.054 118.700 0.228 0.000 2.354 559 N HA 0.076 4.816 4.740 -0.001 0.000 0.246 559 N C 0.334 175.929 175.510 0.141 0.000 1.285 559 N CA -0.154 53.007 53.050 0.185 0.000 0.925 559 N CB 0.472 39.046 38.487 0.145 0.000 1.174 559 N HN 0.489 nan 8.380 nan 0.000 0.478 560 D N -0.323 120.151 120.400 0.123 0.000 2.123 560 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 560 D C 1.792 178.129 176.300 0.061 0.000 0.992 560 D CA 2.110 56.194 54.000 0.140 0.000 0.833 560 D CB -0.604 40.272 40.800 0.127 0.000 0.954 560 D HN 0.707 nan 8.370 nan 0.000 0.455 561 A N -0.141 122.680 122.820 0.002 0.000 1.933 561 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 561 A C 2.325 179.863 177.584 -0.076 0.000 1.175 561 A CA 1.982 53.980 52.037 -0.065 0.000 0.628 561 A CB -0.886 18.084 19.000 -0.050 0.000 0.814 561 A HN 0.209 nan 8.150 nan 0.000 0.444 562 T N 0.537 115.069 114.554 -0.037 0.000 2.708 562 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 562 T C 1.804 176.419 174.700 -0.142 0.000 1.037 562 T CA 1.423 63.465 62.100 -0.097 0.000 1.146 562 T CB -0.375 68.450 68.868 -0.071 0.000 0.865 562 T HN 0.376 nan 8.240 nan 0.000 0.435 563 L N 0.269 121.468 121.223 -0.041 0.000 2.042 563 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 563 L C 2.458 179.351 176.870 0.039 0.000 1.076 563 L CA 1.357 56.232 54.840 0.059 0.000 0.749 563 L CB -0.669 41.562 42.059 0.287 0.000 0.893 563 L HN 0.299 nan 8.230 nan 0.000 0.432 564 I N -0.547 119.933 120.570 -0.149 0.000 2.226 564 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 564 I C 1.737 177.677 176.117 -0.294 0.000 1.100 564 I CA 0.693 61.696 61.300 -0.495 0.000 1.374 564 I CB -0.177 37.408 38.000 -0.690 0.000 1.057 564 I HN 0.309 nan 8.210 nan 0.000 0.413 568 E N 0.058 120.279 120.200 0.035 0.000 2.033 568 E HA 0.003 4.353 4.350 -0.001 0.000 0.189 568 E C 0.675 177.297 176.600 0.036 0.000 0.979 568 E CA 0.895 57.327 56.400 0.053 0.000 0.802 568 E CB 0.011 29.715 29.700 0.007 0.000 0.763 568 E HN 0.550 nan 8.360 nan 0.000 0.449 572 I N 0.287 120.878 120.570 0.035 0.000 3.565 572 I HA 0.044 4.213 4.170 -0.001 0.000 0.287 572 I C 1.160 177.301 176.117 0.041 0.000 1.193 572 I CA 0.776 62.103 61.300 0.044 0.000 1.402 572 I CB 0.337 38.363 38.000 0.043 0.000 1.284 572 I HN 0.612 nan 8.210 nan 0.000 0.454 573 T N -1.068 113.504 114.554 0.031 0.000 2.849 573 T HA 0.451 4.800 4.350 -0.001 0.000 0.284 573 T C 1.245 175.963 174.700 0.029 0.000 1.004 573 T CA -0.057 62.060 62.100 0.029 0.000 1.021 573 T CB 1.788 70.669 68.868 0.022 0.000 1.013 573 T HN 0.146 nan 8.240 nan 0.000 0.527 574 A N 1.145 123.983 122.820 0.031 0.000 1.908 574 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 574 A C 2.690 180.287 177.584 0.022 0.000 1.181 574 A CA 2.246 54.302 52.037 0.031 0.000 0.627 574 A CB -1.480 17.538 19.000 0.031 0.000 0.818 574 A HN 1.012 nan 8.150 nan 0.000 0.445 575 S N -0.396 115.314 115.700 0.017 0.000 2.383 575 S HA -0.102 4.367 4.470 -0.001 0.000 0.227 575 S C 0.987 175.592 174.600 0.007 0.000 1.026 575 S CA 0.986 59.193 58.200 0.012 0.000 0.981 575 S CB -0.346 62.861 63.200 0.011 0.000 0.818 575 S HN 0.660 nan 8.310 nan 0.000 0.472 579 S N 0.323 116.015 115.700 -0.014 0.000 2.481 579 S HA 0.063 4.533 4.470 -0.001 0.000 0.231 579 S C 0.834 175.416 174.600 -0.029 0.000 0.996 579 S CA 0.278 58.468 58.200 -0.016 0.000 0.942 579 S CB 0.101 63.293 63.200 -0.013 0.000 0.768 579 S HN 0.092 nan 8.310 nan 0.000 0.520 580 V N 3.851 123.736 119.914 -0.049 0.000 2.508 580 V HA 0.125 4.244 4.120 -0.001 0.000 0.281 580 V C 0.575 176.633 176.094 -0.059 0.000 1.041 580 V CA -0.806 61.449 62.300 -0.075 0.000 1.016 580 V CB 0.371 32.113 31.823 -0.136 0.000 0.984 580 V HN 0.307 nan 8.190 nan 0.000 0.478 581 N N 3.476 122.147 118.700 -0.048 0.000 2.412 581 N HA 0.112 4.851 4.740 -0.001 0.000 0.258 581 N C 1.142 176.646 175.510 -0.010 0.000 1.236 581 N CA 1.561 54.597 53.050 -0.024 0.000 0.882 581 N CB 0.920 39.393 38.487 -0.023 0.000 1.066 581 N HN 1.073 nan 8.380 nan 0.000 0.465 582 G N 1.597 110.415 108.800 0.031 0.000 2.157 582 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.248 582 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.248 582 G C -0.309 174.688 174.900 0.161 0.000 0.979 582 G CA 0.317 45.472 45.100 0.091 0.000 0.650 582 G HN 0.546 nan 8.290 nan 0.000 0.529 583 V N 1.413 121.384 119.914 0.095 0.000 2.275 583 V HA 0.711 4.830 4.120 -0.001 0.000 0.272 583 V C 1.067 177.222 176.094 0.102 0.000 1.028 583 V CA -0.108 62.279 62.300 0.146 0.000 0.810 583 V CB 0.818 32.643 31.823 0.002 0.000 1.043 583 V HN 0.668 nan 8.190 nan 0.000 0.453 587 K N 1.401 121.785 120.400 -0.027 0.000 2.097 587 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 587 K C 1.966 178.602 176.600 0.061 0.000 1.049 587 K CA 1.208 57.486 56.287 -0.016 0.000 0.933 587 K CB -0.080 32.520 32.500 0.166 0.000 0.717 587 K HN -0.006 nan 8.250 nan 0.000 0.442 588 L N 2.130 123.421 121.223 0.112 0.000 1.989 588 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 588 L C 2.018 178.925 176.870 0.060 0.000 1.071 588 L CA 1.823 56.739 54.840 0.127 0.000 0.749 588 L CB -0.279 41.833 42.059 0.089 0.000 0.890 588 L HN 0.146 nan 8.230 nan 0.000 0.431 589 E N -0.945 119.251 120.200 -0.008 0.000 2.085 589 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 589 E C 2.345 178.888 176.600 -0.095 0.000 0.994 589 E CA 1.489 57.866 56.400 -0.039 0.000 0.801 589 E CB -0.121 29.546 29.700 -0.054 0.000 0.743 589 E HN 0.397 nan 8.360 nan 0.000 0.453 590 R N -0.578 119.780 120.500 -0.236 0.000 2.062 590 R HA -0.047 4.293 4.340 -0.001 0.000 0.226 590 R C 1.151 177.220 176.300 -0.384 0.000 1.125 590 R CA 1.246 57.059 56.100 -0.479 0.000 0.966 590 R CB 0.152 29.878 30.300 -0.957 0.000 0.861 590 R HN 0.105 nan 8.270 nan 0.000 0.433 591 F N -1.751 118.257 119.950 0.097 0.000 2.728 591 F HA 0.408 4.934 4.527 -0.001 0.000 0.314 591 F C 1.758 177.792 175.800 0.391 0.000 1.094 591 F CA -0.023 58.113 58.000 0.226 0.000 1.217 591 F CB -0.138 38.962 39.000 0.168 0.000 1.056 591 F HN 0.088 nan 8.300 nan 0.000 0.577 592 G N 0.933 109.972 108.800 0.399 0.000 2.433 592 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 592 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 592 G C 1.765 176.846 174.900 0.302 0.000 1.186 592 G CA 0.815 46.123 45.100 0.346 0.000 0.779 592 G HN 0.228 nan 8.290 nan 0.000 0.543 593 K N 0.706 121.230 120.400 0.207 0.000 2.032 593 K HA -0.064 4.255 4.320 -0.001 0.000 0.209 593 K C 0.140 176.820 176.600 0.133 0.000 1.048 593 K CA 1.528 57.900 56.287 0.142 0.000 0.927 593 K CB -0.653 31.902 32.500 0.091 0.000 0.712 593 K HN 0.289 nan 8.250 nan 0.000 0.441 594 P HA -0.137 nan 4.420 nan 0.000 0.216 594 P C 0.269 177.547 177.300 -0.037 0.000 1.150 594 P CA 1.061 64.170 63.100 0.014 0.000 0.837 594 P CB 0.070 31.745 31.700 -0.042 0.000 0.786 598 L N 0.830 122.070 121.223 0.028 0.000 1.989 598 L HA -0.111 4.229 4.340 -0.001 0.000 0.211 598 L C 2.270 179.187 176.870 0.079 0.000 1.071 598 L CA 2.448 57.303 54.840 0.025 0.000 0.749 598 L CB -0.284 41.752 42.059 -0.038 0.000 0.890 598 L HN 0.557 nan 8.230 nan 0.000 0.431 599 I N -0.572 120.054 120.570 0.095 0.000 2.179 599 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 599 I C 2.809 179.004 176.117 0.129 0.000 1.088 599 I CA 1.364 62.731 61.300 0.112 0.000 1.357 599 I CB -0.424 37.636 38.000 0.099 0.000 1.051 599 I HN 0.289 nan 8.210 nan 0.000 0.409 600 R N 1.158 121.715 120.500 0.095 0.000 2.073 600 R HA -0.196 4.144 4.340 -0.001 0.000 0.234 600 R C 2.354 178.697 176.300 0.072 0.000 1.134 600 R CA 1.737 57.882 56.100 0.076 0.000 0.952 600 R CB -0.294 30.041 30.300 0.057 0.000 0.850 600 R HN 0.374 nan 8.270 nan 0.000 0.433 601 A N 0.581 123.444 122.820 0.072 0.000 1.972 601 A HA -0.215 4.104 4.320 -0.001 0.000 0.219 601 A C 2.127 179.754 177.584 0.071 0.000 1.169 601 A CA 1.529 53.600 52.037 0.057 0.000 0.635 601 A CB -0.899 18.129 19.000 0.047 0.000 0.810 601 A HN 0.565 nan 8.150 nan 0.000 0.446 602 H N 0.495 119.578 119.070 0.023 0.000 2.326 602 H HA -0.111 4.444 4.556 -0.002 0.000 0.301 602 H C 2.102 177.446 175.328 0.026 0.000 1.081 602 H CA 2.480 58.544 56.048 0.027 0.000 1.334 602 H CB -0.163 29.622 29.762 0.038 0.000 1.385 602 H HN 0.379 nan 8.280 nan 0.000 0.504 603 V N -0.853 119.110 119.914 0.080 0.000 2.626 603 V HA -0.098 4.022 4.120 -0.001 0.000 0.252 603 V C 1.372 177.444 176.094 -0.036 0.000 1.067 603 V CA 2.074 64.388 62.300 0.024 0.000 1.081 603 V CB -0.259 31.617 31.823 0.089 0.000 0.686 603 V HN 0.167 nan 8.190 nan 0.000 0.468 604 D N 0.987 121.373 120.400 -0.024 0.000 2.327 604 D HA 0.269 4.908 4.640 -0.001 0.000 0.205 604 D C 1.722 177.995 176.300 -0.044 0.000 0.989 604 D CA 1.322 55.308 54.000 -0.023 0.000 0.873 604 D CB 0.424 41.223 40.800 -0.001 0.000 0.955 604 D HN 0.773 nan 8.370 nan 0.000 0.515 605 G N 1.552 110.310 108.800 -0.070 0.000 2.164 605 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.212 605 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.212 605 G C -0.453 174.425 174.900 -0.037 0.000 1.031 605 G CA -0.191 44.864 45.100 -0.074 0.000 0.730 605 G HN 0.166 nan 8.290 nan 0.000 0.501 606 D N 0.000 120.388 120.400 -0.020 0.000 6.856 606 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 606 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 606 D CB 0.000 40.803 40.800 0.005 0.000 0.688 606 D HN 0.000 nan 8.370 nan 0.000 0.683