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 1gcp_1_C DATA FIRST_RESID 596 DATA SEQUENCE KMEVFQEYYG IPPPPGAFGP FLRLNPGDIV ELTKAEAEHN WWEGRNTATN DATA SEQUENCE EVGWFPCNRV HPYVH 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 596 K HA 0.000 nan 4.320 nan 0.000 0.191 596 K C 0.000 176.725 176.600 0.208 0.000 0.988 596 K CA 0.000 56.377 56.287 0.151 0.000 0.838 596 K CB 0.000 32.662 32.500 0.270 0.000 1.064 597 M N 1.755 121.455 119.600 0.166 0.000 2.602 597 M HA 0.393 4.873 4.480 0.000 0.000 0.312 597 M C -0.679 175.709 176.300 0.147 0.000 1.181 597 M CA -0.616 54.817 55.300 0.222 0.000 0.910 597 M CB 1.871 34.631 32.600 0.267 0.000 1.723 597 M HN 0.632 nan 8.290 nan 0.000 0.459 598 E N 1.343 121.689 120.200 0.243 0.000 2.187 598 E HA 0.520 4.870 4.350 0.000 0.000 0.268 598 E C -1.353 175.381 176.600 0.223 0.000 0.896 598 E CA -0.651 55.849 56.400 0.167 0.000 0.766 598 E CB 1.940 31.821 29.700 0.302 0.000 1.142 598 E HN 0.459 nan 8.360 nan 0.000 0.408 599 V N 5.931 125.859 119.914 0.024 0.000 2.521 599 V HA 0.028 4.148 4.120 0.000 0.000 0.286 599 V C 0.338 176.444 176.094 0.021 0.000 1.034 599 V CA 0.655 62.965 62.300 0.017 0.000 1.045 599 V CB 0.406 32.171 31.823 -0.096 0.000 0.974 599 V HN 0.796 nan 8.190 nan 0.000 0.480 600 F N 0.758 120.696 119.950 -0.020 0.000 2.637 600 F HA 0.263 4.791 4.527 0.000 0.000 0.284 600 F C 1.178 176.969 175.800 -0.016 0.000 1.105 600 F CA 0.103 58.118 58.000 0.025 0.000 1.356 600 F CB 0.739 39.815 39.000 0.127 0.000 1.096 600 F HN 0.376 nan 8.300 nan 0.000 0.616 601 Q N 1.436 121.296 119.800 0.100 0.000 2.375 601 Q HA 0.188 4.528 4.340 0.000 0.000 0.271 601 Q C -0.470 175.498 176.000 -0.053 0.000 1.074 601 Q CA -0.628 55.184 55.803 0.015 0.000 0.808 601 Q CB 1.902 30.645 28.738 0.008 0.000 1.327 601 Q HN 0.221 nan 8.270 nan 0.000 0.441 602 E N 1.633 121.764 120.200 -0.115 0.000 2.408 602 E HA 0.116 4.466 4.350 0.000 0.000 0.259 602 E C -1.098 175.344 176.600 -0.264 0.000 1.110 602 E CA -0.139 56.115 56.400 -0.243 0.000 0.929 602 E CB 0.853 30.314 29.700 -0.398 0.000 0.971 602 E HN 0.502 nan 8.360 nan 0.000 0.438 603 Y N 1.644 121.677 120.300 -0.444 0.000 2.361 603 Y HA 0.272 4.822 4.550 0.001 0.000 0.328 603 Y C -1.264 174.478 175.900 -0.263 0.000 1.044 603 Y CA -1.152 56.764 58.100 -0.306 0.000 1.085 603 Y CB 1.194 39.608 38.460 -0.077 0.000 1.194 603 Y HN 0.513 nan 8.280 nan 0.000 0.438 604 Y N 3.734 123.671 120.300 -0.605 0.000 2.584 604 Y HA 0.370 4.920 4.550 0.000 0.000 0.254 604 Y C 1.543 176.793 175.900 -1.083 0.000 1.177 604 Y CA -0.074 57.703 58.100 -0.539 0.000 1.216 604 Y CB 1.122 39.409 38.460 -0.289 0.000 1.172 604 Y HN 0.956 nan 8.280 nan 0.000 0.529 605 G N 0.879 108.611 108.800 -1.780 0.000 2.141 605 G HA2 -0.211 3.750 3.960 0.000 0.000 0.231 605 G HA3 -0.211 3.750 3.960 0.000 0.000 0.231 605 G C -0.383 174.103 174.900 -0.691 0.000 0.984 605 G CA -0.266 43.739 45.100 -1.826 0.000 0.660 605 G HN 0.150 nan 8.290 nan 0.000 0.525 606 I N 2.037 122.352 120.570 -0.425 0.000 2.439 606 I HA 0.351 4.522 4.170 0.000 0.000 0.285 606 I C -1.794 174.459 176.117 0.226 0.000 1.021 606 I CA -2.505 58.779 61.300 -0.026 0.000 1.091 606 I CB 1.241 39.231 38.000 -0.017 0.000 1.242 606 I HN -0.044 nan 8.210 nan 0.000 0.439 607 P HA 0.352 nan 4.420 nan 0.000 0.274 607 P C -2.741 174.760 177.300 0.335 0.000 1.246 607 P CA -1.303 61.947 63.100 0.249 0.000 0.795 607 P CB 0.084 31.933 31.700 0.249 0.000 1.006 608 P HA 0.242 nan 4.420 nan 0.000 0.274 608 P C -2.584 174.654 177.300 -0.102 0.000 1.237 608 P CA -1.640 61.513 63.100 0.088 0.000 0.793 608 P CB -0.928 30.785 31.700 0.022 0.000 0.977 609 P HA 0.228 nan 4.420 nan 0.000 0.268 609 P C -2.211 174.718 177.300 -0.618 0.000 1.204 609 P CA -0.734 61.756 63.100 -1.017 0.000 0.768 609 P CB -1.048 30.419 31.700 -0.388 0.000 0.842 610 P HA -0.024 nan 4.420 nan 0.000 0.269 610 P C 1.357 178.477 177.300 -0.299 0.000 1.217 610 P CA 0.296 63.197 63.100 -0.331 0.000 0.783 610 P CB 0.316 31.869 31.700 -0.245 0.000 0.898 611 G N 1.437 110.078 108.800 -0.266 0.000 2.517 611 G HA2 -0.315 3.645 3.960 0.000 0.000 0.222 611 G HA3 -0.315 3.645 3.960 0.000 0.000 0.222 611 G C 1.366 176.027 174.900 -0.398 0.000 1.109 611 G CA 0.901 45.841 45.100 -0.266 0.000 0.746 611 G HN 0.600 nan 8.290 nan 0.000 0.576 612 A N -0.821 121.623 122.820 -0.627 0.000 2.209 612 A HA 0.442 4.762 4.320 0.000 0.000 0.212 612 A C 1.218 178.099 177.584 -1.172 0.000 1.158 612 A CA 0.427 51.933 52.037 -0.885 0.000 0.742 612 A CB -0.181 18.138 19.000 -1.135 0.000 0.790 612 A HN 0.320 nan 8.150 nan 0.000 0.472 613 F N -1.611 117.932 119.950 -0.678 0.000 2.935 613 F HA 0.632 5.159 4.527 0.000 0.000 0.167 613 F C 1.439 176.703 175.800 -0.893 0.000 1.379 613 F CA 0.153 57.446 58.000 -1.179 0.000 0.910 613 F CB -0.172 37.993 39.000 -1.391 0.000 2.105 613 F HN 0.177 nan 8.300 nan 0.000 0.514 614 G N -1.466 106.951 108.800 -0.639 0.000 2.664 614 G HA2 0.470 4.430 3.960 0.000 0.000 0.303 614 G HA3 0.470 4.430 3.960 0.000 0.000 0.303 614 G C -3.060 171.999 174.900 0.265 0.000 1.243 614 G CA -0.922 44.168 45.100 -0.017 0.000 0.826 614 G HN 0.080 nan 8.290 nan 0.000 0.498 615 P HA 0.299 nan 4.420 nan 0.000 0.262 615 P C -0.274 177.268 177.300 0.403 0.000 1.182 615 P CA -0.087 63.179 63.100 0.276 0.000 0.761 615 P CB 0.106 31.900 31.700 0.156 0.000 0.795 616 F N 3.213 123.368 119.950 0.342 0.000 2.406 616 F HA 0.521 5.048 4.527 0.000 0.000 0.327 616 F C -0.539 175.490 175.800 0.382 0.000 1.153 616 F CA -1.073 57.205 58.000 0.462 0.000 1.218 616 F CB 0.238 39.517 39.000 0.465 0.000 1.215 616 F HN 0.095 nan 8.300 nan 0.000 0.570 617 L N 3.523 125.117 121.223 0.619 0.000 2.333 617 L HA 0.461 4.801 4.340 0.000 0.000 0.280 617 L C -0.230 176.957 176.870 0.527 0.000 1.004 617 L CA -0.893 54.158 54.840 0.353 0.000 0.820 617 L CB 1.333 43.591 42.059 0.331 0.000 1.247 617 L HN 0.868 nan 8.230 nan 0.000 0.416 618 R N 4.978 125.678 120.500 0.334 0.000 2.442 618 R HA 0.537 4.877 4.340 0.000 0.000 0.291 618 R C -1.463 174.930 176.300 0.155 0.000 1.069 618 R CA -0.188 56.107 56.100 0.325 0.000 1.022 618 R CB 0.357 30.830 30.300 0.288 0.000 0.976 618 R HN 0.761 nan 8.270 nan 0.000 0.443 619 L N 4.081 125.369 121.223 0.108 0.000 2.365 619 L HA 0.487 4.827 4.340 0.000 0.000 0.273 619 L C -0.552 176.285 176.870 -0.056 0.000 1.000 619 L CA -1.107 53.726 54.840 -0.012 0.000 0.819 619 L CB 2.113 44.144 42.059 -0.046 0.000 1.284 619 L HN 0.678 nan 8.230 nan 0.000 0.418 620 N N 1.948 120.610 118.700 -0.064 0.000 2.238 620 N HA 0.434 5.174 4.740 0.000 0.000 0.302 620 N C -2.719 172.741 175.510 -0.084 0.000 1.072 620 N CA -1.665 51.348 53.050 -0.061 0.000 0.792 620 N CB 2.388 40.859 38.487 -0.026 0.000 1.425 620 N HN 0.188 nan 8.380 nan 0.000 0.478 621 P HA 0.043 nan 4.420 nan 0.000 0.261 621 P C 0.862 178.074 177.300 -0.147 0.000 1.173 621 P CA 0.975 64.004 63.100 -0.119 0.000 0.760 621 P CB 0.356 31.997 31.700 -0.100 0.000 0.783 622 G N 2.119 110.796 108.800 -0.205 0.000 2.258 622 G HA2 -0.195 3.766 3.960 0.000 0.000 0.233 622 G HA3 -0.195 3.766 3.960 0.000 0.000 0.233 622 G C 0.036 174.834 174.900 -0.170 0.000 1.006 622 G CA -0.276 44.707 45.100 -0.194 0.000 0.620 622 G HN 0.503 nan 8.290 nan 0.000 0.511 623 D N 1.154 121.465 120.400 -0.149 0.000 2.400 623 D HA 0.419 5.059 4.640 0.000 0.000 0.238 623 D C 0.762 176.948 176.300 -0.191 0.000 1.157 623 D CA 0.259 54.168 54.000 -0.153 0.000 0.889 623 D CB 0.675 41.396 40.800 -0.132 0.000 1.199 623 D HN 0.169 nan 8.370 nan 0.000 0.436 624 I N 1.687 122.123 120.570 -0.223 0.000 2.354 624 I HA 0.233 4.404 4.170 0.000 0.000 0.292 624 I C -0.043 175.959 176.117 -0.192 0.000 0.989 624 I CA -0.754 60.376 61.300 -0.283 0.000 1.188 624 I CB 1.269 39.000 38.000 -0.449 0.000 1.342 624 I HN -0.021 nan 8.210 nan 0.000 0.457 625 V N 6.206 126.032 119.914 -0.147 0.000 2.495 625 V HA 0.364 4.484 4.120 0.000 0.000 0.298 625 V C 0.017 176.096 176.094 -0.025 0.000 1.031 625 V CA -0.836 61.404 62.300 -0.101 0.000 0.871 625 V CB 1.973 33.693 31.823 -0.172 0.000 0.988 625 V HN 0.638 nan 8.190 nan 0.000 0.432 626 E N 4.477 124.667 120.200 -0.017 0.000 2.146 626 E HA 0.479 4.829 4.350 0.000 0.000 0.282 626 E C -0.846 175.762 176.600 0.014 0.000 0.989 626 E CA -0.463 55.937 56.400 -0.000 0.000 0.799 626 E CB 1.573 31.265 29.700 -0.014 0.000 1.088 626 E HN 0.521 nan 8.360 nan 0.000 0.397 627 L N 2.513 123.736 121.223 0.000 0.000 2.426 627 L HA 0.082 4.423 4.340 0.000 0.000 0.271 627 L C 1.429 178.251 176.870 -0.080 0.000 1.169 627 L CA 0.236 55.052 54.840 -0.039 0.000 0.836 627 L CB 0.459 42.408 42.059 -0.183 0.000 1.112 627 L HN 0.765 nan 8.230 nan 0.000 0.465 628 T N -1.579 112.912 114.554 -0.105 0.000 2.964 628 T HA 0.131 4.481 4.350 0.000 0.000 0.249 628 T C 0.365 174.986 174.700 -0.133 0.000 1.000 628 T CA -0.230 61.805 62.100 -0.108 0.000 0.992 628 T CB 0.407 69.216 68.868 -0.100 0.000 1.087 628 T HN 0.458 nan 8.240 nan 0.000 0.489 629 K N 0.634 120.915 120.400 -0.198 0.000 2.581 629 K HA 0.689 5.009 4.320 0.000 0.000 0.249 629 K C -2.059 174.451 176.600 -0.151 0.000 0.966 629 K CA -0.587 55.614 56.287 -0.143 0.000 0.811 629 K CB 1.912 34.351 32.500 -0.101 0.000 1.223 629 K HN 0.308 nan 8.250 nan 0.000 0.438 630 A N 3.491 126.224 122.820 -0.146 0.000 2.455 630 A HA 0.642 4.962 4.320 0.000 0.000 0.300 630 A C -1.575 175.965 177.584 -0.073 0.000 1.040 630 A CA -0.599 51.297 52.037 -0.235 0.000 0.697 630 A CB 1.770 20.269 19.000 -0.835 0.000 1.265 630 A HN 0.758 nan 8.150 nan 0.000 0.407 631 E N 1.069 121.280 120.200 0.018 0.000 2.356 631 E HA 0.627 4.978 4.350 0.000 0.000 0.275 631 E C -0.250 176.246 176.600 -0.172 0.000 0.904 631 E CA -0.791 55.523 56.400 -0.144 0.000 0.757 631 E CB 2.100 31.612 29.700 -0.314 0.000 1.232 631 E HN 1.207 nan 8.360 nan 0.000 0.442 632 A N 2.924 125.675 122.820 -0.115 0.000 2.565 632 A HA 0.093 4.413 4.320 0.000 0.000 0.237 632 A C 0.477 178.057 177.584 -0.007 0.000 1.053 632 A CA 0.729 52.755 52.037 -0.019 0.000 0.755 632 A CB 0.041 19.042 19.000 0.002 0.000 0.980 632 A HN 0.872 nan 8.150 nan 0.000 0.506 633 E N -0.744 119.523 120.200 0.112 0.000 4.289 633 E HA -0.173 4.177 4.350 0.000 0.000 0.351 633 E C -0.158 176.663 176.600 0.367 0.000 0.606 633 E CA 1.938 58.462 56.400 0.207 0.000 1.464 633 E CB -1.912 27.917 29.700 0.216 0.000 1.831 633 E HN 0.938 nan 8.360 nan 0.000 0.400 634 H N 0.563 119.769 119.070 0.227 0.000 2.629 634 H HA 0.320 4.877 4.556 0.001 0.000 0.357 634 H C 1.210 176.598 175.328 0.101 0.000 1.121 634 H CA 0.177 56.403 56.048 0.297 0.000 1.406 634 H CB 0.316 30.372 29.762 0.489 0.000 1.456 634 H HN 0.021 nan 8.280 nan 0.000 0.579 635 N N 0.899 119.701 118.700 0.170 0.000 2.280 635 N HA 0.055 4.795 4.740 0.000 0.000 0.192 635 N C -0.889 174.190 175.510 -0.719 0.000 1.109 635 N CA -0.119 52.774 53.050 -0.262 0.000 0.855 635 N CB 0.448 38.798 38.487 -0.227 0.000 0.974 635 N HN 0.477 nan 8.380 nan 0.000 0.482 636 W N -0.190 120.809 121.300 -0.501 0.000 2.785 636 W HA 0.519 5.179 4.660 -0.000 0.000 0.333 636 W C -0.831 175.554 176.519 -0.223 0.000 1.062 636 W CA -0.724 56.210 57.345 -0.685 0.000 1.233 636 W CB 0.818 29.447 29.460 -1.386 0.000 1.413 636 W HN -0.181 nan 8.180 nan 0.000 0.489 637 W N 1.576 122.667 121.300 -0.348 0.000 2.882 637 W HA 0.453 5.114 4.660 0.001 0.000 0.345 637 W C -0.384 175.669 176.519 -0.776 0.000 1.125 637 W CA -1.762 55.322 57.345 -0.435 0.000 1.167 637 W CB 1.505 30.599 29.460 -0.611 0.000 1.431 637 W HN 0.214 nan 8.180 nan 0.000 0.543 638 E N 0.618 120.411 120.200 -0.677 0.000 2.191 638 E HA 0.667 5.017 4.350 0.000 0.000 0.274 638 E C -0.287 176.189 176.600 -0.206 0.000 0.948 638 E CA -0.307 55.561 56.400 -0.887 0.000 0.802 638 E CB 1.870 30.610 29.700 -1.600 0.000 1.137 638 E HN 0.607 nan 8.360 nan 0.000 0.397 639 G N 2.437 111.294 108.800 0.095 0.000 2.649 639 G HA2 0.322 4.283 3.960 0.000 0.000 0.290 639 G HA3 0.322 4.283 3.960 0.000 0.000 0.290 639 G C -1.552 173.388 174.900 0.066 0.000 1.426 639 G CA -0.915 44.280 45.100 0.159 0.000 0.794 639 G HN 0.482 nan 8.290 nan 0.000 0.483 640 R N 0.839 121.350 120.500 0.017 0.000 2.246 640 R HA 0.279 4.619 4.340 0.000 0.000 0.332 640 R C -0.667 175.611 176.300 -0.038 0.000 0.974 640 R CA -0.716 55.376 56.100 -0.014 0.000 0.837 640 R CB 0.659 30.945 30.300 -0.022 0.000 1.145 640 R HN 0.433 nan 8.270 nan 0.000 0.467 641 N N 3.356 122.026 118.700 -0.049 0.000 2.402 641 N HA -0.058 4.682 4.740 0.000 0.000 0.259 641 N C 0.738 176.206 175.510 -0.070 0.000 1.167 641 N CA 0.316 53.316 53.050 -0.082 0.000 0.949 641 N CB 1.403 39.846 38.487 -0.073 0.000 1.212 641 N HN 0.773 nan 8.380 nan 0.000 0.493 642 T N 0.853 115.356 114.554 -0.084 0.000 2.996 642 T HA -0.124 4.226 4.350 0.000 0.000 0.271 642 T C 1.599 176.256 174.700 -0.073 0.000 1.126 642 T CA 1.091 63.145 62.100 -0.077 0.000 1.103 642 T CB -0.076 68.735 68.868 -0.095 0.000 0.870 642 T HN 0.404 nan 8.240 nan 0.000 0.528 643 A N 1.685 124.458 122.820 -0.078 0.000 1.968 643 A HA 0.094 4.414 4.320 0.000 0.000 0.217 643 A C 2.601 180.158 177.584 -0.044 0.000 1.169 643 A CA 1.671 53.669 52.037 -0.065 0.000 0.638 643 A CB -0.704 18.255 19.000 -0.069 0.000 0.812 643 A HN 0.738 nan 8.150 nan 0.000 0.446 644 T N -6.361 108.169 114.554 -0.039 0.000 2.964 644 T HA 0.190 4.541 4.350 0.000 0.000 0.249 644 T C 0.686 175.370 174.700 -0.026 0.000 1.000 644 T CA 0.785 62.868 62.100 -0.027 0.000 0.992 644 T CB -0.075 68.781 68.868 -0.021 0.000 1.087 644 T HN 0.377 nan 8.240 nan 0.000 0.489 645 N N 0.863 119.544 118.700 -0.031 0.000 2.925 645 N HA -0.135 4.606 4.740 0.000 0.000 0.244 645 N C -0.699 174.797 175.510 -0.022 0.000 1.000 645 N CA 0.808 53.841 53.050 -0.028 0.000 0.895 645 N CB -1.172 37.301 38.487 -0.023 0.000 1.119 645 N HN 0.700 nan 8.380 nan 0.000 0.569 646 E N -0.088 120.099 120.200 -0.022 0.000 2.349 646 E HA 0.408 4.758 4.350 0.000 0.000 0.265 646 E C -0.321 176.272 176.600 -0.012 0.000 1.064 646 E CA -0.346 56.043 56.400 -0.019 0.000 0.886 646 E CB 1.481 31.166 29.700 -0.025 0.000 1.036 646 E HN -0.019 nan 8.360 nan 0.000 0.413 647 V N 1.065 120.975 119.914 -0.007 0.000 2.628 647 V HA 0.803 4.923 4.120 0.000 0.000 0.306 647 V C 0.361 176.463 176.094 0.014 0.000 1.045 647 V CA -0.350 61.948 62.300 -0.004 0.000 0.905 647 V CB 1.741 33.551 31.823 -0.022 0.000 0.997 647 V HN 0.879 nan 8.190 nan 0.000 0.436 648 G N 1.911 110.727 108.800 0.028 0.000 2.342 648 G HA2 0.441 4.401 3.960 0.000 0.000 0.297 648 G HA3 0.441 4.401 3.960 0.000 0.000 0.297 648 G C -2.412 172.563 174.900 0.126 0.000 1.313 648 G CA -0.804 44.359 45.100 0.105 0.000 0.830 648 G HN 0.501 nan 8.290 nan 0.000 0.506 649 W N 0.075 121.592 121.300 0.361 0.000 2.449 649 W HA 0.743 5.403 4.660 -0.000 0.000 0.331 649 W C 0.015 176.864 176.519 0.550 0.000 1.119 649 W CA -0.248 57.303 57.345 0.343 0.000 1.240 649 W CB 1.368 30.980 29.460 0.255 0.000 1.251 649 W HN 0.575 nan 8.180 nan 0.000 0.576 650 F N -0.133 120.091 119.950 0.457 0.000 2.713 650 F HA 0.682 5.209 4.527 0.000 0.000 0.311 650 F C -3.104 172.373 175.800 -0.540 0.000 1.141 650 F CA -3.679 54.286 58.000 -0.058 0.000 0.939 650 F CB 0.621 39.581 39.000 -0.068 0.000 1.325 650 F HN -0.021 nan 8.300 nan 0.000 0.453 651 P HA 0.151 nan 4.420 nan 0.000 0.276 651 P C 0.712 177.534 177.300 -0.798 0.000 1.235 651 P CA -0.408 61.855 63.100 -1.394 0.000 0.772 651 P CB 0.699 31.642 31.700 -1.262 0.000 0.871 652 C N 1.376 120.064 119.300 -1.020 0.000 2.422 652 C HA -0.085 4.375 4.460 0.000 0.000 0.286 652 C C 1.800 176.401 174.990 -0.648 0.000 1.412 652 C CA 0.570 58.950 59.018 -1.063 0.000 1.786 652 C CB -2.056 24.400 27.740 -2.140 0.000 1.835 652 C HN 0.556 nan 8.230 nan 0.000 0.533 653 N N 0.842 119.209 118.700 -0.555 0.000 2.571 653 N HA -0.080 4.660 4.740 0.000 0.000 0.189 653 N C 1.460 176.779 175.510 -0.319 0.000 1.154 653 N CA 0.681 53.488 53.050 -0.405 0.000 0.907 653 N CB -0.690 37.591 38.487 -0.344 0.000 0.977 653 N HN 0.446 nan 8.380 nan 0.000 0.449 654 R N 0.369 120.712 120.500 -0.262 0.000 2.297 654 R HA 0.183 4.524 4.340 0.000 0.000 0.197 654 R C 0.394 176.639 176.300 -0.092 0.000 0.943 654 R CA 0.171 56.179 56.100 -0.153 0.000 1.038 654 R CB -0.305 29.921 30.300 -0.124 0.000 0.957 654 R HN 0.397 nan 8.270 nan 0.000 0.484 655 V N -2.870 116.964 119.914 -0.133 0.000 3.102 655 V HA 0.593 4.713 4.120 0.000 0.000 0.312 655 V C -0.561 175.410 176.094 -0.204 0.000 1.135 655 V CA -1.033 61.252 62.300 -0.024 0.000 1.022 655 V CB 3.104 35.001 31.823 0.124 0.000 1.056 655 V HN 0.043 nan 8.190 nan 0.000 0.436 656 H N 0.122 119.267 119.070 0.125 0.000 2.865 656 H HA 0.584 5.140 4.556 0.000 0.000 0.372 656 H C -2.850 172.576 175.328 0.164 0.000 1.173 656 H CA -1.865 54.192 56.048 0.015 0.000 1.147 656 H CB 2.478 32.048 29.762 -0.320 0.000 1.805 656 H HN 0.486 nan 8.280 nan 0.000 0.553 657 P HA -0.076 nan 4.420 nan 0.000 0.264 657 P C -0.587 176.882 177.300 0.281 0.000 1.193 657 P CA 0.285 63.527 63.100 0.236 0.000 0.763 657 P CB -0.011 31.779 31.700 0.150 0.000 0.810 658 Y N 5.055 125.446 120.300 0.152 0.000 2.436 658 Y HA 0.242 4.793 4.550 0.000 0.000 0.336 658 Y C -0.453 175.520 175.900 0.123 0.000 1.049 658 Y CA -0.463 57.723 58.100 0.144 0.000 1.294 658 Y CB 0.355 38.879 38.460 0.106 0.000 1.179 658 Y HN 0.064 nan 8.280 nan 0.000 0.520 659 V N 8.324 128.089 119.914 -0.248 0.000 2.259 659 V HA 0.122 4.242 4.120 0.000 0.000 0.267 659 V C 0.245 176.029 176.094 -0.517 0.000 1.051 659 V CA -0.647 61.477 62.300 -0.293 0.000 0.830 659 V CB -0.503 31.266 31.823 -0.089 0.000 1.080 659 V HN 0.826 nan 8.190 nan 0.000 0.467 660 H N 0.000 118.546 119.070 -0.874 0.000 0.000 660 H HA 0.000 4.556 4.556 0.000 0.000 0.000 660 H CA 0.000 55.651 56.048 -0.661 0.000 0.000 660 H CB 0.000 29.487 29.762 -0.458 0.000 0.000 660 H HN 0.000 nan 8.280 nan 0.000 0.000