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_D 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 0.000 175.909 175.900 0.014 0.000 0.000 531 Y CA 0.000 58.094 58.100 -0.011 0.000 0.000 531 Y CB 0.000 38.434 38.460 -0.043 0.000 0.000 532 D N 4.889 125.030 120.400 -0.433 0.000 2.414 532 D HA 0.369 5.013 4.640 0.007 0.000 0.232 532 D C 0.411 176.585 176.300 -0.210 0.000 1.070 532 D CA -0.298 53.589 54.000 -0.188 0.000 0.839 532 D CB 1.373 42.110 40.800 -0.104 0.000 1.079 532 D HN 0.796 nan 8.370 nan 0.000 0.521 533 R N 2.373 122.940 120.500 0.111 0.000 2.093 533 R HA -0.032 4.312 4.340 0.007 0.000 0.224 533 R C 1.806 178.206 176.300 0.167 0.000 1.101 533 R CA 0.860 57.110 56.100 0.251 0.000 0.979 533 R CB 0.406 30.854 30.300 0.247 0.000 0.877 533 R HN 0.281 nan 8.270 nan 0.000 0.441 534 K N 0.566 121.022 120.400 0.093 0.000 2.057 534 K HA -0.154 4.170 4.320 0.007 0.000 0.207 534 K C 1.960 178.510 176.600 -0.083 0.000 1.049 534 K CA 1.101 57.422 56.287 0.057 0.000 0.931 534 K CB -0.200 32.380 32.500 0.134 0.000 0.714 534 K HN 0.004 nan 8.250 nan 0.000 0.440 535 L N 0.364 121.417 121.223 -0.283 0.000 2.083 535 L HA -0.123 4.221 4.340 0.007 0.000 0.209 535 L C 1.931 178.700 176.870 -0.169 0.000 1.083 535 L CA 1.537 56.078 54.840 -0.498 0.000 0.752 535 L CB -0.551 41.103 42.059 -0.675 0.000 0.899 535 L HN 0.115 nan 8.230 nan 0.000 0.433 536 F N 0.465 120.295 119.950 -0.199 0.000 2.134 536 F HA -0.158 4.372 4.527 0.006 0.000 0.299 536 F C 2.291 178.080 175.800 -0.019 0.000 1.097 536 F CA 1.444 59.398 58.000 -0.077 0.000 1.264 536 F CB -0.741 38.279 39.000 0.032 0.000 1.001 536 F HN 0.160 nan 8.300 nan 0.000 0.479 537 A N 0.195 122.970 122.820 -0.075 0.000 1.902 537 A HA -0.206 4.118 4.320 0.007 0.000 0.217 537 A C 2.276 179.761 177.584 -0.164 0.000 1.181 537 A CA 1.861 53.811 52.037 -0.144 0.000 0.623 537 A CB -0.679 18.312 19.000 -0.016 0.000 0.818 537 A HN 0.455 nan 8.150 nan 0.000 0.443 538 K N -0.442 119.879 120.400 -0.132 0.000 2.057 538 K HA -0.028 4.296 4.320 0.007 0.000 0.207 538 K C 1.847 178.363 176.600 -0.139 0.000 1.049 538 K CA 1.329 57.542 56.287 -0.123 0.000 0.931 538 K CB -0.375 32.053 32.500 -0.119 0.000 0.714 538 K HN 0.462 nan 8.250 nan 0.000 0.440 539 L N 0.501 121.642 121.223 -0.137 0.000 2.046 539 L HA -0.193 4.151 4.340 0.007 0.000 0.208 539 L C 2.546 179.380 176.870 -0.059 0.000 1.077 539 L CA 1.314 56.130 54.840 -0.040 0.000 0.747 539 L CB -0.340 41.739 42.059 0.033 0.000 0.896 539 L HN 0.141 nan 8.230 nan 0.000 0.432 540 R N -0.064 120.288 120.500 -0.246 0.000 2.081 540 R HA -0.198 4.146 4.340 0.007 0.000 0.235 540 R C 2.388 178.616 176.300 -0.121 0.000 1.131 540 R CA 1.442 57.406 56.100 -0.226 0.000 0.960 540 R CB -0.230 29.843 30.300 -0.379 0.000 0.856 540 R HN 0.261 nan 8.270 nan 0.000 0.436 541 K N 0.729 121.052 120.400 -0.127 0.000 2.057 541 K HA -0.172 4.152 4.320 0.007 0.000 0.207 541 K C 2.062 178.598 176.600 -0.106 0.000 1.049 541 K CA 1.148 57.376 56.287 -0.099 0.000 0.931 541 K CB -0.104 32.341 32.500 -0.091 0.000 0.714 541 K HN 0.035 nan 8.250 nan 0.000 0.440 542 L N 1.767 122.898 121.223 -0.153 0.000 2.046 542 L HA -0.145 4.199 4.340 0.007 0.000 0.208 542 L C 2.479 179.245 176.870 -0.174 0.000 1.077 542 L CA 1.661 56.353 54.840 -0.247 0.000 0.747 542 L CB -0.586 41.169 42.059 -0.506 0.000 0.896 542 L HN 0.135 nan 8.230 nan 0.000 0.432 543 R N -0.319 120.174 120.500 -0.012 0.000 2.096 543 R HA -0.229 4.115 4.340 0.007 0.000 0.235 543 R C 2.448 178.744 176.300 -0.006 0.000 1.127 543 R CA 1.874 58.052 56.100 0.131 0.000 0.968 543 R CB -0.240 30.195 30.300 0.226 0.000 0.861 543 R HN 0.429 nan 8.270 nan 0.000 0.440 544 K N -0.114 120.267 120.400 -0.032 0.000 2.026 544 K HA -0.095 4.229 4.320 0.007 0.000 0.208 544 K C 1.985 178.556 176.600 -0.048 0.000 1.048 544 K CA 1.885 58.145 56.287 -0.044 0.000 0.929 544 K CB -0.018 32.455 32.500 -0.044 0.000 0.713 544 K HN 0.098 nan 8.250 nan 0.000 0.439 545 S N 1.112 116.778 115.700 -0.056 0.000 2.359 545 S HA -0.153 4.321 4.470 0.007 0.000 0.224 545 S C 1.922 176.499 174.600 -0.038 0.000 1.035 545 S CA 1.591 59.760 58.200 -0.051 0.000 1.018 545 S CB -0.286 62.874 63.200 -0.067 0.000 0.876 545 S HN 0.281 nan 8.310 nan 0.000 0.448 546 I N 1.551 122.097 120.570 -0.040 0.000 2.226 546 I HA -0.199 3.975 4.170 0.007 0.000 0.245 546 I C 2.668 178.774 176.117 -0.019 0.000 1.100 546 I CA 1.122 62.419 61.300 -0.005 0.000 1.374 546 I CB -0.447 37.565 38.000 0.020 0.000 1.057 546 I HN 0.271 nan 8.210 nan 0.000 0.413 547 A N 0.389 123.172 122.820 -0.063 0.000 1.898 547 A HA -0.214 4.110 4.320 0.007 0.000 0.216 547 A C 1.932 179.481 177.584 -0.057 0.000 1.181 547 A CA 1.959 53.945 52.037 -0.084 0.000 0.620 547 A CB -0.551 18.379 19.000 -0.117 0.000 0.819 547 A HN 0.317 nan 8.150 nan 0.000 0.442 548 D N -0.574 119.799 120.400 -0.045 0.000 2.097 548 D HA -0.153 4.491 4.640 0.007 0.000 0.195 548 D C 1.903 178.190 176.300 -0.022 0.000 0.989 548 D CA 1.533 55.513 54.000 -0.034 0.000 0.827 548 D CB -0.398 40.385 40.800 -0.030 0.000 0.966 548 D HN 0.697 nan 8.370 nan 0.000 0.456 549 E N 0.204 120.395 120.200 -0.015 0.000 2.077 549 E HA -0.117 4.237 4.350 0.007 0.000 0.193 549 E C 1.592 178.193 176.600 0.002 0.000 0.989 549 E CA 1.028 57.425 56.400 -0.004 0.000 0.800 549 E CB 0.114 29.816 29.700 0.003 0.000 0.746 549 E HN 0.013 nan 8.360 nan 0.000 0.452 550 S N 0.486 116.191 115.700 0.008 0.000 2.527 550 S HA -0.061 4.413 4.470 0.007 0.000 0.222 550 S C 0.488 175.085 174.600 -0.006 0.000 0.985 550 S CA 0.590 58.799 58.200 0.016 0.000 0.921 550 S CB -0.150 63.081 63.200 0.051 0.000 0.772 550 S HN 0.446 nan 8.310 nan 0.000 0.529 551 N N 0.664 119.352 118.700 -0.021 0.000 2.756 551 N HA -0.162 4.582 4.740 0.007 0.000 0.248 551 N C -0.643 174.838 175.510 -0.047 0.000 1.062 551 N CA 0.789 53.820 53.050 -0.030 0.000 0.696 551 N CB -1.673 36.802 38.487 -0.020 0.000 0.946 551 N HN 0.304 nan 8.380 nan 0.000 0.548 552 V N -3.167 116.702 119.914 -0.074 0.000 2.914 552 V HA 0.889 5.012 4.120 0.007 0.000 0.314 552 V C -2.307 173.672 176.094 -0.193 0.000 1.084 552 V CA -2.170 60.057 62.300 -0.122 0.000 0.963 552 V CB 1.961 33.715 31.823 -0.115 0.000 1.025 552 V HN -0.031 nan 8.190 nan 0.000 0.432 553 P HA 0.254 nan 4.420 nan 0.000 0.266 553 P C -2.242 174.772 177.300 -0.477 0.000 1.195 553 P CA -0.906 61.923 63.100 -0.451 0.000 0.768 553 P CB 0.083 31.254 31.700 -0.882 0.000 0.838 554 P HA -0.224 nan 4.420 nan 0.000 0.216 554 P C 1.213 178.419 177.300 -0.157 0.000 1.153 554 P CA 1.581 64.582 63.100 -0.165 0.000 0.858 554 P CB -0.610 31.064 31.700 -0.043 0.000 0.789 555 Y N -1.889 118.392 120.300 -0.032 0.000 2.333 555 Y HA -0.088 4.466 4.550 0.006 0.000 0.290 555 Y C 1.867 177.733 175.900 -0.057 0.000 1.144 555 Y CA 0.407 58.494 58.100 -0.022 0.000 1.228 555 Y CB -2.022 36.439 38.460 0.002 0.000 0.985 555 Y HN -0.249 nan 8.280 nan 0.000 0.542 556 V N 0.207 119.934 119.914 -0.312 0.000 2.490 556 V HA -0.259 3.865 4.120 0.007 0.000 0.250 556 V C 2.372 178.327 176.094 -0.231 0.000 1.061 556 V CA 1.571 63.760 62.300 -0.186 0.000 1.064 556 V CB -0.610 31.062 31.823 -0.253 0.000 0.670 556 V HN 0.449 nan 8.190 nan 0.000 0.461 557 V N -1.683 117.988 119.914 -0.405 0.000 2.231 557 V HA -0.004 4.120 4.120 0.007 0.000 0.240 557 V C 0.638 176.115 176.094 -1.029 0.000 1.039 557 V CA 1.489 63.249 62.300 -0.900 0.000 0.998 557 V CB -0.385 30.913 31.823 -0.875 0.000 0.639 557 V HN 0.396 nan 8.190 nan 0.000 0.451 558 F N -0.337 119.467 119.950 -0.242 0.000 2.619 558 F HA 0.468 4.996 4.527 0.003 0.000 0.308 558 F C -0.053 175.728 175.800 -0.031 0.000 1.097 558 F CA -1.724 56.186 58.000 -0.150 0.000 0.953 558 F CB 1.045 39.888 39.000 -0.262 0.000 1.287 558 F HN 0.190 nan 8.300 nan 0.000 0.446 559 N N -0.174 118.666 118.700 0.234 0.000 2.379 559 N HA 0.161 4.905 4.740 0.007 0.000 0.260 559 N C 0.265 175.871 175.510 0.162 0.000 1.254 559 N CA -0.307 52.851 53.050 0.179 0.000 0.958 559 N CB 0.488 39.053 38.487 0.132 0.000 1.208 559 N HN 0.447 nan 8.380 nan 0.000 0.532 560 D N -0.538 119.955 120.400 0.155 0.000 2.178 560 D HA -0.095 4.549 4.640 0.007 0.000 0.201 560 D C 1.713 178.120 176.300 0.178 0.000 0.980 560 D CA 1.621 55.742 54.000 0.202 0.000 0.842 560 D CB -0.609 40.312 40.800 0.202 0.000 0.948 560 D HN 0.698 nan 8.370 nan 0.000 0.472 561 A N 0.085 122.966 122.820 0.102 0.000 1.930 561 A HA -0.139 4.185 4.320 0.007 0.000 0.217 561 A C 2.338 179.948 177.584 0.043 0.000 1.175 561 A CA 1.798 53.870 52.037 0.059 0.000 0.627 561 A CB -0.760 18.260 19.000 0.033 0.000 0.815 561 A HN 0.184 nan 8.150 nan 0.000 0.443 562 T N 0.554 115.125 114.554 0.028 0.000 2.746 562 T HA -0.085 4.269 4.350 0.007 0.000 0.267 562 T C 1.796 176.439 174.700 -0.095 0.000 1.039 562 T CA 1.397 63.454 62.100 -0.070 0.000 1.142 562 T CB -0.339 68.455 68.868 -0.122 0.000 0.866 562 T HN 0.365 nan 8.240 nan 0.000 0.444 563 L N 0.135 121.369 121.223 0.019 0.000 2.046 563 L HA -0.040 4.304 4.340 0.007 0.000 0.208 563 L C 2.461 179.490 176.870 0.265 0.000 1.077 563 L CA 1.284 56.202 54.840 0.130 0.000 0.747 563 L CB -0.617 41.596 42.059 0.257 0.000 0.896 563 L HN 0.289 nan 8.230 nan 0.000 0.432 564 I N -0.182 120.539 120.570 0.252 0.000 2.179 564 I HA -0.246 3.928 4.170 0.007 0.000 0.242 564 I C 1.721 177.908 176.117 0.116 0.000 1.088 564 I CA 0.679 62.065 61.300 0.142 0.000 1.357 564 I CB -0.149 37.859 38.000 0.014 0.000 1.051 564 I HN 0.315 nan 8.210 nan 0.000 0.409 568 E N 0.250 120.355 120.200 -0.158 0.000 2.065 568 E HA 0.097 4.451 4.350 0.007 0.000 0.191 568 E C 0.862 177.444 176.600 -0.031 0.000 0.960 568 E CA 0.322 56.692 56.400 -0.051 0.000 0.824 568 E CB 0.047 29.792 29.700 0.075 0.000 0.793 568 E HN 0.681 nan 8.360 nan 0.000 0.459 572 I N 0.583 121.167 120.570 0.024 0.000 4.403 572 I HA 0.086 4.260 4.170 0.007 0.000 0.331 572 I C 0.744 176.880 176.117 0.031 0.000 1.327 572 I CA 0.759 62.078 61.300 0.032 0.000 1.175 572 I CB 0.766 38.783 38.000 0.028 0.000 1.165 572 I HN 0.616 nan 8.210 nan 0.000 0.413 573 T N -2.692 111.877 114.554 0.026 0.000 2.942 573 T HA 0.665 5.019 4.350 0.007 0.000 0.289 573 T C 1.159 175.875 174.700 0.027 0.000 1.044 573 T CA -0.172 61.943 62.100 0.025 0.000 1.023 573 T CB 1.990 70.869 68.868 0.019 0.000 1.123 573 T HN -0.045 nan 8.240 nan 0.000 0.512 574 A N 1.489 124.326 122.820 0.029 0.000 1.883 574 A HA -0.059 4.265 4.320 0.007 0.000 0.217 574 A C 2.464 180.062 177.584 0.023 0.000 1.186 574 A CA 2.294 54.350 52.037 0.031 0.000 0.624 574 A CB -1.601 17.417 19.000 0.030 0.000 0.822 574 A HN 0.965 nan 8.150 nan 0.000 0.444 575 S N 0.184 115.895 115.700 0.018 0.000 2.356 575 S HA -0.116 4.358 4.470 0.007 0.000 0.223 575 S C 1.040 175.645 174.600 0.009 0.000 1.032 575 S CA 1.007 59.215 58.200 0.013 0.000 1.005 575 S CB -0.372 62.834 63.200 0.011 0.000 0.867 575 S HN 0.719 nan 8.310 nan 0.000 0.449 579 S N -0.751 114.947 115.700 -0.004 0.000 2.501 579 S HA 0.164 4.638 4.470 0.007 0.000 0.220 579 S C 0.761 175.353 174.600 -0.014 0.000 0.997 579 S CA -0.084 58.113 58.200 -0.005 0.000 0.919 579 S CB -0.029 63.169 63.200 -0.004 0.000 0.778 579 S HN 0.016 nan 8.310 nan 0.000 0.523 580 V N 3.785 123.681 119.914 -0.031 0.000 2.521 580 V HA 0.124 4.248 4.120 0.007 0.000 0.286 580 V C 0.734 176.805 176.094 -0.040 0.000 1.034 580 V CA -0.523 61.746 62.300 -0.053 0.000 1.045 580 V CB 0.210 31.968 31.823 -0.108 0.000 0.974 580 V HN 0.506 nan 8.190 nan 0.000 0.480 581 N N 3.058 121.742 118.700 -0.027 0.000 2.454 581 N HA 0.146 4.890 4.740 0.007 0.000 0.254 581 N C 1.216 176.729 175.510 0.004 0.000 1.228 581 N CA 1.222 54.269 53.050 -0.004 0.000 0.900 581 N CB 1.101 39.589 38.487 0.002 0.000 1.089 581 N HN 1.055 nan 8.380 nan 0.000 0.449 582 G N 1.395 110.221 108.800 0.044 0.000 2.241 582 G HA2 -0.259 3.705 3.960 0.007 0.000 0.244 582 G HA3 -0.259 3.705 3.960 0.007 0.000 0.244 582 G C -0.042 174.959 174.900 0.168 0.000 0.998 582 G CA 0.080 45.243 45.100 0.104 0.000 0.621 582 G HN 0.519 nan 8.290 nan 0.000 0.519 583 V N 2.248 122.219 119.914 0.095 0.000 2.304 583 V HA 0.665 4.789 4.120 0.007 0.000 0.262 583 V C 1.137 177.292 176.094 0.103 0.000 1.061 583 V CA 0.099 62.480 62.300 0.135 0.000 0.872 583 V CB 0.613 32.439 31.823 0.006 0.000 1.077 583 V HN 0.707 nan 8.190 nan 0.000 0.480 587 K N 1.290 121.719 120.400 0.049 0.000 2.148 587 K HA -0.073 4.250 4.320 0.007 0.000 0.204 587 K C 1.899 178.607 176.600 0.180 0.000 1.050 587 K CA 1.092 57.459 56.287 0.135 0.000 0.942 587 K CB -0.051 32.627 32.500 0.297 0.000 0.724 587 K HN 0.132 nan 8.250 nan 0.000 0.446 588 L N 1.903 123.214 121.223 0.146 0.000 2.056 588 L HA -0.139 4.205 4.340 0.007 0.000 0.207 588 L C 2.299 179.212 176.870 0.072 0.000 1.078 588 L CA 1.786 56.708 54.840 0.136 0.000 0.749 588 L CB -0.350 41.764 42.059 0.093 0.000 0.901 588 L HN 0.180 nan 8.230 nan 0.000 0.433 589 E N -0.728 119.473 120.200 0.001 0.000 2.047 589 E HA -0.283 4.071 4.350 0.007 0.000 0.191 589 E C 2.381 178.915 176.600 -0.109 0.000 0.987 589 E CA 1.035 57.411 56.400 -0.040 0.000 0.799 589 E CB -0.054 29.613 29.700 -0.054 0.000 0.752 589 E HN 0.422 nan 8.360 nan 0.000 0.449 590 R N -1.090 119.249 120.500 -0.269 0.000 2.073 590 R HA -0.065 4.279 4.340 0.007 0.000 0.229 590 R C 1.150 177.164 176.300 -0.478 0.000 1.120 590 R CA 1.576 57.343 56.100 -0.555 0.000 0.967 590 R CB 0.026 29.680 30.300 -1.077 0.000 0.862 590 R HN 0.184 nan 8.270 nan 0.000 0.436 591 F N -2.168 117.844 119.950 0.102 0.000 2.767 591 F HA 0.434 4.966 4.527 0.009 0.000 0.323 591 F C 1.804 177.829 175.800 0.375 0.000 1.091 591 F CA -0.004 58.136 58.000 0.233 0.000 1.192 591 F CB -0.101 39.008 39.000 0.181 0.000 1.056 591 F HN 0.082 nan 8.300 nan 0.000 0.571 592 G N 0.861 109.889 108.800 0.381 0.000 2.418 592 G HA2 -0.205 3.759 3.960 0.007 0.000 0.217 592 G HA3 -0.205 3.759 3.960 0.007 0.000 0.217 592 G C 1.781 176.848 174.900 0.279 0.000 1.158 592 G CA 0.737 46.029 45.100 0.320 0.000 0.771 592 G HN 0.217 nan 8.290 nan 0.000 0.545 593 K N 0.633 121.154 120.400 0.202 0.000 2.002 593 K HA -0.068 4.256 4.320 0.007 0.000 0.209 593 K C 0.165 176.845 176.600 0.133 0.000 1.048 593 K CA 1.514 57.884 56.287 0.137 0.000 0.930 593 K CB -0.755 31.797 32.500 0.087 0.000 0.714 593 K HN 0.241 nan 8.250 nan 0.000 0.438 594 P HA -0.145 nan 4.420 nan 0.000 0.215 594 P C 0.423 177.705 177.300 -0.030 0.000 1.153 594 P CA 1.132 64.245 63.100 0.021 0.000 0.853 594 P CB 0.033 31.723 31.700 -0.017 0.000 0.788 598 L N 0.759 121.985 121.223 0.005 0.000 2.017 598 L HA -0.080 4.264 4.340 0.007 0.000 0.208 598 L C 2.223 179.117 176.870 0.040 0.000 1.073 598 L CA 2.334 57.169 54.840 -0.009 0.000 0.745 598 L CB -0.248 41.761 42.059 -0.083 0.000 0.894 598 L HN 0.557 nan 8.230 nan 0.000 0.432 599 I N -0.590 120.014 120.570 0.056 0.000 2.202 599 I HA -0.302 3.872 4.170 0.007 0.000 0.242 599 I C 2.733 178.906 176.117 0.094 0.000 1.091 599 I CA 1.308 62.652 61.300 0.074 0.000 1.368 599 I CB -0.330 37.708 38.000 0.062 0.000 1.058 599 I HN 0.226 nan 8.210 nan 0.000 0.410 600 R N 1.148 121.688 120.500 0.066 0.000 2.096 600 R HA -0.232 4.112 4.340 0.007 0.000 0.240 600 R C 2.324 178.651 176.300 0.046 0.000 1.139 600 R CA 1.990 58.120 56.100 0.049 0.000 0.952 600 R CB -0.403 29.919 30.300 0.037 0.000 0.854 600 R HN 0.399 nan 8.270 nan 0.000 0.436 601 A N 0.060 122.909 122.820 0.049 0.000 1.902 601 A HA -0.225 4.099 4.320 0.007 0.000 0.217 601 A C 2.178 179.792 177.584 0.050 0.000 1.181 601 A CA 1.695 53.755 52.037 0.038 0.000 0.623 601 A CB -0.984 18.035 19.000 0.031 0.000 0.818 601 A HN 0.637 nan 8.150 nan 0.000 0.443 602 H N -0.171 118.894 119.070 -0.008 0.000 2.321 602 H HA -0.086 4.473 4.556 0.005 0.000 0.300 602 H C 1.972 177.296 175.328 -0.007 0.000 1.087 602 H CA 2.112 58.154 56.048 -0.009 0.000 1.319 602 H CB -0.024 29.731 29.762 -0.011 0.000 1.379 602 H HN 0.230 nan 8.280 nan 0.000 0.501 603 V N 1.367 121.274 119.914 -0.012 0.000 2.427 603 V HA -0.179 3.945 4.120 0.007 0.000 0.248 603 V C 1.782 177.828 176.094 -0.080 0.000 1.051 603 V CA 1.964 64.228 62.300 -0.061 0.000 1.048 603 V CB -0.365 31.476 31.823 0.030 0.000 0.666 603 V HN 0.376 nan 8.190 nan 0.000 0.456 604 D N 0.198 120.570 120.400 -0.046 0.000 2.348 604 D HA 0.106 4.750 4.640 0.007 0.000 0.216 604 D C 1.721 177.987 176.300 -0.056 0.000 0.970 604 D CA 1.150 55.127 54.000 -0.038 0.000 0.889 604 D CB 0.035 40.826 40.800 -0.016 0.000 0.912 604 D HN 0.529 nan 8.370 nan 0.000 0.524 605 G N 1.102 109.847 108.800 -0.092 0.000 2.149 605 G HA2 -0.205 3.759 3.960 0.007 0.000 0.235 605 G HA3 -0.205 3.759 3.960 0.007 0.000 0.235 605 G C -0.164 174.703 174.900 -0.054 0.000 1.018 605 G CA -0.047 44.996 45.100 -0.095 0.000 0.728 605 G HN 0.234 nan 8.290 nan 0.000 0.508 606 D N 0.000 120.378 120.400 -0.037 0.000 6.856 606 D HA 0.000 4.644 4.640 0.007 0.000 0.175 606 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 606 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 606 D HN 0.000 nan 8.370 nan 0.000 0.683