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 3i08_1_B DATA FIRST_RESID 1670 DATA SEQUENCE MDVRGSIVYL EIDNRQcVQA SSQcFQSATD VAAFLGALAS LGSLNIPYKI DATA SEQUENCE EAVQSETVEP 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 1670 M HA 0.000 nan 4.480 nan 0.000 0.227 1670 M C 0.000 176.305 176.300 0.008 0.000 1.140 1670 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1670 M CB 0.000 32.604 32.600 0.006 0.000 1.302 1671 D N 2.206 122.611 120.400 0.008 0.000 2.636 1671 D HA 0.286 4.927 4.640 0.001 0.000 0.256 1671 D C -0.590 175.716 176.300 0.010 0.000 1.280 1671 D CA 0.689 54.694 54.000 0.008 0.000 0.910 1671 D CB -0.598 40.206 40.800 0.007 0.000 1.045 1671 D HN 0.469 nan 8.370 nan 0.000 0.472 1672 V N 1.640 121.561 119.914 0.011 0.000 2.350 1672 V HA 0.207 4.327 4.120 0.001 0.000 0.276 1672 V C 1.312 177.415 176.094 0.014 0.000 1.028 1672 V CA -0.742 61.566 62.300 0.014 0.000 0.860 1672 V CB 1.506 33.338 31.823 0.015 0.000 0.990 1672 V HN 0.138 nan 8.190 nan 0.000 0.453 1673 R N 3.238 123.747 120.500 0.014 0.000 2.359 1673 R HA 0.442 4.782 4.340 0.001 0.000 0.231 1673 R C 0.709 177.019 176.300 0.017 0.000 0.913 1673 R CA 0.480 56.588 56.100 0.013 0.000 1.075 1673 R CB 0.842 31.148 30.300 0.010 0.000 1.087 1673 R HN 0.911 nan 8.270 nan 0.000 0.515 1674 G N -0.436 108.376 108.800 0.020 0.000 2.356 1674 G HA2 0.023 3.984 3.960 0.001 0.000 0.288 1674 G HA3 0.023 3.984 3.960 0.001 0.000 0.288 1674 G C -1.395 173.519 174.900 0.024 0.000 1.302 1674 G CA -0.795 44.320 45.100 0.024 0.000 0.887 1674 G HN 0.033 nan 8.290 nan 0.000 0.521 1675 S N -0.842 114.872 115.700 0.023 0.000 2.568 1675 S HA 0.741 5.212 4.470 0.001 0.000 0.302 1675 S C -0.518 174.088 174.600 0.010 0.000 1.082 1675 S CA -0.487 57.726 58.200 0.023 0.000 1.009 1675 S CB 1.919 65.134 63.200 0.025 0.000 1.069 1675 S HN 1.249 nan 8.310 nan 0.000 0.500 1676 I N 2.617 123.202 120.570 0.025 0.000 2.382 1676 I HA 0.594 4.765 4.170 0.001 0.000 0.285 1676 I C -0.855 175.284 176.117 0.036 0.000 1.007 1676 I CA -0.786 60.515 61.300 0.001 0.000 1.142 1676 I CB 0.558 38.570 38.000 0.019 0.000 1.289 1676 I HN 0.510 nan 8.210 nan 0.000 0.453 1677 V N 4.173 124.056 119.914 -0.051 0.000 2.713 1677 V HA 0.547 4.667 4.120 0.001 0.000 0.307 1677 V C -1.041 174.975 176.094 -0.130 0.000 1.052 1677 V CA -0.657 61.647 62.300 0.006 0.000 0.967 1677 V CB 1.352 33.158 31.823 -0.028 0.000 1.019 1677 V HN 0.656 nan 8.190 nan 0.000 0.459 1678 Y N 2.742 123.027 120.300 -0.025 0.000 2.331 1678 Y HA 0.773 5.323 4.550 0.001 0.000 0.334 1678 Y C -0.247 175.639 175.900 -0.023 0.000 0.960 1678 Y CA -0.559 57.528 58.100 -0.022 0.000 1.130 1678 Y CB 1.956 40.406 38.460 -0.017 0.000 1.164 1678 Y HN 0.539 nan 8.280 nan 0.000 0.458 1679 L N 3.736 124.994 121.223 0.058 0.000 2.386 1679 L HA 0.514 4.855 4.340 0.001 0.000 0.271 1679 L C -0.598 176.288 176.870 0.027 0.000 0.993 1679 L CA -1.126 53.730 54.840 0.027 0.000 0.819 1679 L CB 1.862 43.910 42.059 -0.019 0.000 1.294 1679 L HN 0.459 nan 8.230 nan 0.000 0.414 1680 E N 3.157 123.372 120.200 0.026 0.000 2.313 1680 E HA 0.453 4.803 4.350 0.001 0.000 0.272 1680 E C -0.676 175.931 176.600 0.012 0.000 1.038 1680 E CA -0.533 55.879 56.400 0.021 0.000 0.863 1680 E CB 1.980 31.692 29.700 0.021 0.000 1.060 1680 E HN 0.227 nan 8.360 nan 0.000 0.402 1681 I N 2.217 122.796 120.570 0.015 0.000 2.382 1681 I HA 0.204 4.374 4.170 0.001 0.000 0.285 1681 I C -0.068 176.062 176.117 0.022 0.000 1.007 1681 I CA -0.886 60.426 61.300 0.020 0.000 1.142 1681 I CB 0.831 38.852 38.000 0.034 0.000 1.289 1681 I HN 0.251 nan 8.210 nan 0.000 0.453 1682 D N 5.047 125.456 120.400 0.015 0.000 2.349 1682 D HA 0.269 4.910 4.640 0.001 0.000 0.232 1682 D C 0.231 176.535 176.300 0.006 0.000 1.071 1682 D CA -0.236 53.770 54.000 0.010 0.000 0.832 1682 D CB 0.809 41.613 40.800 0.007 0.000 1.086 1682 D HN 0.435 nan 8.370 nan 0.000 0.504 1683 N N 2.204 120.906 118.700 0.004 0.000 2.279 1683 N HA 0.038 4.778 4.740 0.001 0.000 0.226 1683 N C 1.610 177.113 175.510 -0.012 0.000 1.126 1683 N CA -0.286 52.759 53.050 -0.007 0.000 0.846 1683 N CB 0.432 38.912 38.487 -0.012 0.000 1.050 1683 N HN 0.400 nan 8.380 nan 0.000 0.502 1684 R N 0.433 120.929 120.500 -0.007 0.000 2.211 1684 R HA -0.138 4.202 4.340 0.001 0.000 0.240 1684 R C 1.137 177.430 176.300 -0.012 0.000 1.144 1684 R CA 1.379 57.474 56.100 -0.008 0.000 0.992 1684 R CB -0.061 30.236 30.300 -0.005 0.000 0.869 1684 R HN 0.277 nan 8.270 nan 0.000 0.462 1685 Q N 0.334 120.126 119.800 -0.014 0.000 2.390 1685 Q HA 0.009 4.350 4.340 0.001 0.000 0.216 1685 Q C 2.482 178.468 176.000 -0.024 0.000 0.916 1685 Q CA 1.109 56.902 55.803 -0.016 0.000 0.911 1685 Q CB 0.460 29.190 28.738 -0.012 0.000 1.035 1685 Q HN 0.609 nan 8.270 nan 0.000 0.541 1686 c N 0.121 118.703 118.600 -0.030 0.000 2.437 1686 c HA 0.031 4.601 4.570 0.001 0.000 0.283 1686 c C 2.501 176.560 174.090 -0.051 0.000 1.424 1686 c CA 0.384 56.686 56.329 -0.045 0.000 1.782 1686 c CB -1.537 40.937 42.510 -0.061 0.000 1.833 1686 c HN 0.291 nan 8.230 nan 0.000 0.532 1687 V N 0.159 120.048 119.914 -0.042 0.000 2.515 1687 V HA -0.190 3.931 4.120 0.001 0.000 0.250 1687 V C 2.490 178.563 176.094 -0.035 0.000 1.058 1687 V CA 2.083 64.357 62.300 -0.042 0.000 1.064 1687 V CB -1.215 30.588 31.823 -0.033 0.000 0.675 1687 V HN 0.682 nan 8.190 nan 0.000 0.461 1688 Q N 1.027 120.810 119.800 -0.028 0.000 2.311 1688 Q HA 0.128 4.468 4.340 0.001 0.000 0.203 1688 Q C 2.342 178.327 176.000 -0.025 0.000 0.954 1688 Q CA 1.402 57.191 55.803 -0.023 0.000 0.885 1688 Q CB -0.273 28.455 28.738 -0.018 0.000 0.963 1688 Q HN 0.746 nan 8.270 nan 0.000 0.471 1689 A N 1.711 124.513 122.820 -0.030 0.000 1.831 1689 A HA -0.015 4.305 4.320 0.001 0.000 0.213 1689 A C 1.577 179.140 177.584 -0.035 0.000 1.223 1689 A CA 1.386 53.405 52.037 -0.030 0.000 0.604 1689 A CB -0.104 18.876 19.000 -0.033 0.000 0.878 1689 A HN 0.414 nan 8.150 nan 0.000 0.450 1690 S N -3.052 112.620 115.700 -0.048 0.000 2.903 1690 S HA 0.475 4.945 4.470 0.001 0.000 0.314 1690 S C 0.195 174.755 174.600 -0.068 0.000 1.177 1690 S CA 0.330 58.498 58.200 -0.053 0.000 0.859 1690 S CB 0.990 64.156 63.200 -0.057 0.000 1.265 1690 S HN 0.606 nan 8.310 nan 0.000 0.584 1691 S N -0.462 115.193 115.700 -0.076 0.000 2.568 1691 S HA 0.254 4.725 4.470 0.001 0.000 0.232 1691 S C 0.108 174.627 174.600 -0.135 0.000 0.975 1691 S CA -0.437 57.711 58.200 -0.087 0.000 0.949 1691 S CB -0.402 62.760 63.200 -0.064 0.000 0.829 1691 S HN 0.638 nan 8.310 nan 0.000 0.479 1692 Q N 1.573 121.276 119.800 -0.162 0.000 3.247 1692 Q HA 0.308 4.649 4.340 0.001 0.000 0.326 1692 Q C -0.848 174.929 176.000 -0.371 0.000 1.402 1692 Q CA -0.278 55.373 55.803 -0.254 0.000 0.994 1692 Q CB -0.315 28.304 28.738 -0.199 0.000 1.647 1692 Q HN 0.475 nan 8.270 nan 0.000 0.523 1693 c N 0.366 118.748 118.600 -0.364 0.000 2.614 1693 c HA 0.551 5.121 4.570 0.001 0.000 0.320 1693 c C -0.345 173.493 174.090 -0.420 0.000 1.200 1693 c CA -1.020 55.086 56.329 -0.373 0.000 1.700 1693 c CB 0.759 43.168 42.510 -0.168 0.000 2.275 1693 c HN 0.466 nan 8.230 nan 0.000 0.492 1694 F N 1.516 121.425 119.950 -0.068 0.000 2.411 1694 F HA 0.307 4.835 4.527 0.001 0.000 0.355 1694 F C 1.377 177.158 175.800 -0.032 0.000 1.117 1694 F CA -0.121 57.849 58.000 -0.049 0.000 1.139 1694 F CB 0.832 39.797 39.000 -0.059 0.000 1.120 1694 F HN 0.622 nan 8.300 nan 0.000 0.493 1695 Q N 0.893 120.787 119.800 0.156 0.000 2.360 1695 Q HA 0.115 4.456 4.340 0.001 0.000 0.202 1695 Q C 0.191 176.243 176.000 0.086 0.000 0.915 1695 Q CA 0.022 55.877 55.803 0.088 0.000 0.943 1695 Q CB 0.452 29.222 28.738 0.052 0.000 1.064 1695 Q HN 0.490 nan 8.270 nan 0.000 0.511 1696 S N -1.107 114.662 115.700 0.115 0.000 2.575 1696 S HA 0.608 5.078 4.470 0.001 0.000 0.278 1696 S C 0.414 175.022 174.600 0.013 0.000 1.139 1696 S CA -0.270 57.965 58.200 0.058 0.000 0.954 1696 S CB 1.788 65.020 63.200 0.054 0.000 1.054 1696 S HN 0.127 nan 8.310 nan 0.000 0.483 1697 A N 3.725 126.539 122.820 -0.012 0.000 1.940 1697 A HA 0.003 4.323 4.320 0.001 0.000 0.219 1697 A C 2.059 179.580 177.584 -0.106 0.000 1.176 1697 A CA 2.503 54.508 52.037 -0.054 0.000 0.631 1697 A CB -1.741 17.240 19.000 -0.031 0.000 0.814 1697 A HN 0.931 nan 8.150 nan 0.000 0.446 1698 T N 0.477 114.985 114.554 -0.076 0.000 2.684 1698 T HA -0.164 4.187 4.350 0.001 0.000 0.267 1698 T C 1.524 176.139 174.700 -0.141 0.000 1.036 1698 T CA 1.570 63.620 62.100 -0.083 0.000 1.148 1698 T CB -0.494 68.349 68.868 -0.041 0.000 0.863 1698 T HN 0.515 nan 8.240 nan 0.000 0.436 1699 D N 0.850 121.147 120.400 -0.171 0.000 2.123 1699 D HA -0.084 4.557 4.640 0.001 0.000 0.196 1699 D C 2.322 178.183 176.300 -0.731 0.000 0.992 1699 D CA 0.757 54.563 54.000 -0.323 0.000 0.833 1699 D CB -0.650 40.049 40.800 -0.168 0.000 0.954 1699 D HN 0.203 nan 8.370 nan 0.000 0.455 1700 V N 1.897 121.314 119.914 -0.827 0.000 2.231 1700 V HA -0.324 3.797 4.120 0.001 0.000 0.248 1700 V C 2.659 178.573 176.094 -0.299 0.000 1.054 1700 V CA 2.224 64.106 62.300 -0.696 0.000 1.015 1700 V CB -0.984 30.634 31.823 -0.341 0.000 0.638 1700 V HN 0.218 nan 8.190 nan 0.000 0.444 1701 A N -0.128 122.573 122.820 -0.197 0.000 1.873 1701 A HA -0.214 4.107 4.320 0.001 0.000 0.218 1701 A C 2.459 179.996 177.584 -0.079 0.000 1.193 1701 A CA 2.650 54.622 52.037 -0.108 0.000 0.629 1701 A CB -1.084 17.860 19.000 -0.092 0.000 0.826 1701 A HN 0.672 nan 8.150 nan 0.000 0.447 1702 A N -1.280 121.484 122.820 -0.093 0.000 1.917 1702 A HA -0.173 4.148 4.320 0.001 0.000 0.219 1702 A C 2.064 179.636 177.584 -0.020 0.000 1.182 1702 A CA 1.882 53.887 52.037 -0.053 0.000 0.633 1702 A CB -0.853 18.122 19.000 -0.042 0.000 0.819 1702 A HN 0.703 nan 8.150 nan 0.000 0.448 1703 F N 0.494 120.339 119.950 -0.176 0.000 2.065 1703 F HA -0.228 4.299 4.527 0.000 0.000 0.298 1703 F C 2.052 177.822 175.800 -0.050 0.000 1.112 1703 F CA 2.096 60.042 58.000 -0.090 0.000 1.212 1703 F CB -0.283 38.652 39.000 -0.108 0.000 0.975 1703 F HN 0.174 nan 8.300 nan 0.000 0.476 1704 L N -0.493 120.789 121.223 0.099 0.000 1.994 1704 L HA -0.165 4.175 4.340 0.001 0.000 0.208 1704 L C 2.862 179.699 176.870 -0.055 0.000 1.071 1704 L CA 1.416 56.272 54.840 0.026 0.000 0.745 1704 L CB -1.783 40.298 42.059 0.037 0.000 0.892 1704 L HN 0.328 nan 8.230 nan 0.000 0.431 1705 G N -0.135 108.633 108.800 -0.052 0.000 2.513 1705 G HA2 -0.348 3.613 3.960 0.001 0.000 0.219 1705 G HA3 -0.348 3.613 3.960 0.001 0.000 0.219 1705 G C 1.745 176.592 174.900 -0.087 0.000 1.160 1705 G CA 1.166 46.230 45.100 -0.060 0.000 0.767 1705 G HN 0.503 nan 8.290 nan 0.000 0.571 1706 A N 0.393 123.137 122.820 -0.127 0.000 1.877 1706 A HA 0.077 4.398 4.320 0.001 0.000 0.216 1706 A C 2.482 179.946 177.584 -0.200 0.000 1.186 1706 A CA 1.425 53.361 52.037 -0.168 0.000 0.620 1706 A CB -0.488 18.377 19.000 -0.224 0.000 0.822 1706 A HN 0.367 nan 8.150 nan 0.000 0.443 1707 L N -0.854 120.208 121.223 -0.269 0.000 2.012 1707 L HA -0.263 4.078 4.340 0.001 0.000 0.210 1707 L C 3.150 179.955 176.870 -0.109 0.000 1.073 1707 L CA 1.227 55.940 54.840 -0.212 0.000 0.748 1707 L CB -0.572 41.375 42.059 -0.187 0.000 0.891 1707 L HN 0.493 nan 8.230 nan 0.000 0.431 1708 A N 0.053 122.824 122.820 -0.081 0.000 1.865 1708 A HA -0.293 4.028 4.320 0.001 0.000 0.217 1708 A C 2.489 180.044 177.584 -0.048 0.000 1.191 1708 A CA 2.330 54.338 52.037 -0.049 0.000 0.623 1708 A CB -1.041 17.937 19.000 -0.038 0.000 0.826 1708 A HN 0.558 nan 8.150 nan 0.000 0.444 1709 S N -0.578 115.089 115.700 -0.056 0.000 2.400 1709 S HA -0.166 4.305 4.470 0.001 0.000 0.234 1709 S C 1.569 176.142 174.600 -0.046 0.000 1.049 1709 S CA 1.742 59.913 58.200 -0.048 0.000 1.039 1709 S CB -0.454 62.713 63.200 -0.054 0.000 0.856 1709 S HN 0.298 nan 8.310 nan 0.000 0.465 1710 L N 1.674 122.863 121.223 -0.057 0.000 2.591 1710 L HA 0.256 4.596 4.340 0.001 0.000 0.228 1710 L C 1.569 178.418 176.870 -0.036 0.000 1.133 1710 L CA 1.045 55.856 54.840 -0.049 0.000 0.880 1710 L CB -1.624 40.396 42.059 -0.065 0.000 1.033 1710 L HN 0.682 nan 8.230 nan 0.000 0.450 1711 G N 1.557 110.337 108.800 -0.032 0.000 2.334 1711 G HA2 -0.271 3.689 3.960 0.001 0.000 0.279 1711 G HA3 -0.271 3.689 3.960 0.001 0.000 0.279 1711 G C 0.470 175.359 174.900 -0.018 0.000 0.918 1711 G CA 0.782 45.869 45.100 -0.021 0.000 1.314 1711 G HN 0.578 nan 8.290 nan 0.000 0.463 1712 S N -1.271 114.416 115.700 -0.021 0.000 2.665 1712 S HA 0.233 4.703 4.470 0.001 0.000 0.226 1712 S C -0.255 174.340 174.600 -0.008 0.000 0.773 1712 S CA -0.334 57.857 58.200 -0.014 0.000 1.041 1712 S CB 0.183 63.371 63.200 -0.019 0.000 1.570 1712 S HN 1.219 nan 8.310 nan 0.000 0.470 1713 L N 2.945 124.167 121.223 -0.001 0.000 2.422 1713 L HA 0.527 4.867 4.340 0.001 0.000 0.256 1713 L C -0.758 176.133 176.870 0.035 0.000 1.202 1713 L CA -0.176 54.675 54.840 0.019 0.000 1.119 1713 L CB -0.619 41.449 42.059 0.015 0.000 1.383 1713 L HN 0.225 nan 8.230 nan 0.000 0.411 1714 N N 5.918 124.640 118.700 0.038 0.000 2.671 1714 N HA 0.250 4.991 4.740 0.001 0.000 0.274 1714 N C -0.480 175.062 175.510 0.052 0.000 1.188 1714 N CA 0.228 53.300 53.050 0.037 0.000 1.065 1714 N CB -0.177 38.328 38.487 0.029 0.000 1.415 1714 N HN 0.658 nan 8.380 nan 0.000 0.511 1715 I N -2.392 118.216 120.570 0.063 0.000 2.802 1715 I HA 0.483 4.653 4.170 0.001 0.000 0.298 1715 I C -2.106 174.059 176.117 0.080 0.000 1.176 1715 I CA -2.120 59.237 61.300 0.095 0.000 1.025 1715 I CB 2.555 40.643 38.000 0.146 0.000 1.243 1715 I HN -0.111 nan 8.210 nan 0.000 0.424 1716 P HA 0.155 nan 4.420 nan 0.000 0.259 1716 P C -1.104 176.040 177.300 -0.260 0.000 1.480 1716 P CA 0.638 63.669 63.100 -0.114 0.000 0.842 1716 P CB -0.548 31.035 31.700 -0.195 0.000 1.513 1717 Y N -0.563 119.740 120.300 0.005 0.000 2.576 1717 Y HA 0.474 5.025 4.550 0.001 0.000 0.346 1717 Y C 0.593 176.493 175.900 0.001 0.000 1.018 1717 Y CA -1.329 56.773 58.100 0.003 0.000 1.050 1717 Y CB 1.830 40.292 38.460 0.004 0.000 1.280 1717 Y HN -0.386 nan 8.280 nan 0.000 0.474 1718 K N 2.291 122.791 120.400 0.166 0.000 2.257 1718 K HA 0.449 4.769 4.320 0.001 0.000 0.270 1718 K C -1.471 175.175 176.600 0.078 0.000 1.098 1718 K CA -0.010 56.330 56.287 0.089 0.000 0.943 1718 K CB -0.274 32.258 32.500 0.054 0.000 1.316 1718 K HN 0.492 nan 8.250 nan 0.000 0.447 1719 I N 2.941 123.547 120.570 0.059 0.000 2.441 1719 I HA 0.093 4.264 4.170 0.001 0.000 0.287 1719 I C 1.351 177.474 176.117 0.010 0.000 1.049 1719 I CA 0.354 61.668 61.300 0.023 0.000 1.381 1719 I CB 1.384 39.389 38.000 0.008 0.000 1.409 1719 I HN 0.681 nan 8.210 nan 0.000 0.523 1720 E N 4.320 124.519 120.200 -0.002 0.000 2.367 1720 E HA 0.393 4.744 4.350 0.001 0.000 0.204 1720 E C -0.345 176.246 176.600 -0.016 0.000 0.840 1720 E CA 0.234 56.632 56.400 -0.005 0.000 1.051 1720 E CB 1.050 30.749 29.700 -0.001 0.000 1.051 1720 E HN 0.651 nan 8.360 nan 0.000 0.509 1721 A N 0.630 123.434 122.820 -0.027 0.000 2.549 1721 A HA 0.621 4.941 4.320 0.001 0.000 0.297 1721 A C -1.585 175.968 177.584 -0.052 0.000 1.061 1721 A CA -0.465 51.550 52.037 -0.036 0.000 0.690 1721 A CB 2.124 21.103 19.000 -0.036 0.000 1.287 1721 A HN -0.044 nan 8.150 nan 0.000 0.402 1722 V N 1.905 121.786 119.914 -0.055 0.000 2.668 1722 V HA 0.658 4.779 4.120 0.001 0.000 0.304 1722 V C -0.891 175.161 176.094 -0.070 0.000 1.071 1722 V CA -0.134 62.124 62.300 -0.069 0.000 0.894 1722 V CB 1.809 33.597 31.823 -0.059 0.000 1.008 1722 V HN 1.066 nan 8.190 nan 0.000 0.425 1723 Q N 2.384 122.132 119.800 -0.088 0.000 2.615 1723 Q HA 0.666 5.006 4.340 0.001 0.000 0.298 1723 Q C -1.406 174.544 176.000 -0.083 0.000 1.023 1723 Q CA -0.692 55.065 55.803 -0.076 0.000 0.768 1723 Q CB 2.541 31.238 28.738 -0.069 0.000 1.500 1723 Q HN 0.734 nan 8.270 nan 0.000 0.441 1724 S N 0.033 115.697 115.700 -0.060 0.000 2.521 1724 S HA 0.523 4.994 4.470 0.001 0.000 0.295 1724 S C -1.462 173.123 174.600 -0.026 0.000 1.098 1724 S CA -0.398 57.773 58.200 -0.050 0.000 0.999 1724 S CB 1.359 64.531 63.200 -0.046 0.000 1.034 1724 S HN 0.517 nan 8.310 nan 0.000 0.483 1725 E N 1.067 121.262 120.200 -0.008 0.000 2.317 1725 E HA 0.530 4.881 4.350 0.001 0.000 0.270 1725 E C -0.745 175.871 176.600 0.028 0.000 0.885 1725 E CA -0.664 55.749 56.400 0.021 0.000 0.760 1725 E CB 2.130 31.865 29.700 0.058 0.000 1.227 1725 E HN 0.716 nan 8.360 nan 0.000 0.434 1726 T N -1.629 112.940 114.554 0.026 0.000 3.604 1726 T HA 0.209 4.559 4.350 0.001 0.000 0.305 1726 T C -0.576 174.138 174.700 0.024 0.000 0.978 1726 T CA -0.315 61.799 62.100 0.025 0.000 0.999 1726 T CB 0.186 69.064 68.868 0.016 0.000 1.204 1726 T HN 0.166 nan 8.240 nan 0.000 0.476 1727 V N 2.798 122.730 119.914 0.031 0.000 2.380 1727 V HA 0.385 4.505 4.120 0.001 0.000 0.268 1727 V C -1.093 175.017 176.094 0.027 0.000 1.008 1727 V CA -0.615 61.701 62.300 0.026 0.000 0.823 1727 V CB 0.688 32.524 31.823 0.021 0.000 1.053 1727 V HN 0.450 nan 8.190 nan 0.000 0.446 1728 E N 5.859 126.069 120.200 0.017 0.000 2.001 1728 E HA 0.427 4.778 4.350 0.001 0.000 0.279 1728 E C -1.535 175.066 176.600 0.001 0.000 1.045 1728 E CA -1.390 55.014 56.400 0.006 0.000 0.833 1728 E CB -0.048 29.650 29.700 -0.004 0.000 1.077 1728 E HN 0.624 nan 8.360 nan 0.000 0.397 1729 P HA 0.000 nan 4.420 nan 0.000 0.216 1729 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1729 P CB 0.000 31.698 31.700 -0.003 0.000 0.726