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 1ibu_1_C DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDX DATA SEQUENCE XXXXXXXXXX XXXRAETKNA YIGQINMTTA S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 E N -0.120 120.075 120.200 -0.008 0.000 2.197 2 E HA -0.229 4.121 4.350 0.000 0.000 0.205 2 E C 1.710 178.304 176.600 -0.011 0.000 1.029 2 E CA 1.974 58.369 56.400 -0.008 0.000 0.828 2 E CB -0.308 29.388 29.700 -0.007 0.000 0.737 2 E HN 0.602 nan 8.360 nan 0.000 0.464 3 L N 1.356 122.571 121.223 -0.013 0.000 2.017 3 L HA -0.191 4.149 4.340 0.000 0.000 0.208 3 L C 1.497 178.356 176.870 -0.019 0.000 1.073 3 L CA 2.307 57.138 54.840 -0.016 0.000 0.745 3 L CB -0.560 41.488 42.059 -0.018 0.000 0.894 3 L HN -0.017 nan 8.230 nan 0.000 0.432 4 D N 0.004 120.391 120.400 -0.021 0.000 2.123 4 D HA -0.215 4.425 4.640 0.000 0.000 0.196 4 D C 2.227 178.516 176.300 -0.019 0.000 0.992 4 D CA 1.609 55.595 54.000 -0.023 0.000 0.833 4 D CB -0.263 40.524 40.800 -0.022 0.000 0.954 4 D HN 0.541 nan 8.370 nan 0.000 0.455 5 A N 0.774 123.586 122.820 -0.014 0.000 1.902 5 A HA -0.212 4.108 4.320 0.000 0.000 0.217 5 A C 1.923 179.500 177.584 -0.012 0.000 1.181 5 A CA 1.386 53.416 52.037 -0.012 0.000 0.623 5 A CB -0.317 18.677 19.000 -0.009 0.000 0.818 5 A HN 0.112 nan 8.150 nan 0.000 0.443 6 K N -1.119 119.273 120.400 -0.012 0.000 2.296 6 K HA 0.061 4.381 4.320 0.000 0.000 0.200 6 K C 1.573 178.165 176.600 -0.014 0.000 1.048 6 K CA 0.629 56.910 56.287 -0.011 0.000 0.966 6 K CB -0.149 32.345 32.500 -0.011 0.000 0.754 6 K HN 0.307 nan 8.250 nan 0.000 0.466 7 L N 1.481 122.693 121.223 -0.018 0.000 2.131 7 L HA -0.051 4.289 4.340 0.000 0.000 0.206 7 L C 1.432 178.289 176.870 -0.020 0.000 1.087 7 L CA 1.563 56.390 54.840 -0.022 0.000 0.767 7 L CB -0.417 41.623 42.059 -0.031 0.000 0.917 7 L HN 0.169 nan 8.230 nan 0.000 0.441 8 N N -0.724 117.965 118.700 -0.018 0.000 2.244 8 N HA -0.179 4.561 4.740 0.000 0.000 0.183 8 N C 1.296 176.799 175.510 -0.011 0.000 1.016 8 N CA 0.765 53.806 53.050 -0.015 0.000 0.866 8 N CB 0.007 38.486 38.487 -0.013 0.000 0.980 8 N HN 0.309 nan 8.380 nan 0.000 0.430 9 K N 0.572 120.966 120.400 -0.010 0.000 2.515 9 K HA -0.023 4.297 4.320 0.000 0.000 0.196 9 K C 1.283 177.879 176.600 -0.007 0.000 1.038 9 K CA 0.530 56.813 56.287 -0.008 0.000 0.967 9 K CB 0.104 32.600 32.500 -0.007 0.000 0.780 9 K HN 0.241 nan 8.250 nan 0.000 0.483 10 L N -0.922 120.296 121.223 -0.009 0.000 2.477 10 L HA 0.122 4.462 4.340 0.000 0.000 0.220 10 L C 1.279 178.145 176.870 -0.007 0.000 1.106 10 L CA 0.496 55.331 54.840 -0.008 0.000 0.851 10 L CB 0.313 42.366 42.059 -0.010 0.000 0.994 10 L HN 0.395 nan 8.230 nan 0.000 0.462 11 G N -0.248 108.547 108.800 -0.008 0.000 2.168 11 G HA2 -0.188 3.773 3.960 0.000 0.000 0.197 11 G HA3 -0.188 3.773 3.960 0.000 0.000 0.197 11 G C -0.018 174.876 174.900 -0.010 0.000 0.997 11 G CA -0.224 44.872 45.100 -0.007 0.000 0.658 11 G HN 0.026 nan 8.290 nan 0.000 0.513 12 V N 1.874 121.778 119.914 -0.017 0.000 2.394 12 V HA 0.610 4.730 4.120 0.000 0.000 0.282 12 V C 0.234 176.308 176.094 -0.033 0.000 1.031 12 V CA -0.012 62.272 62.300 -0.027 0.000 0.881 12 V CB 1.441 33.241 31.823 -0.038 0.000 0.982 12 V HN 0.586 nan 8.190 nan 0.000 0.451 13 D N 3.565 123.945 120.400 -0.033 0.000 2.449 13 D HA 0.665 5.305 4.640 0.000 0.000 0.250 13 D C -0.131 176.133 176.300 -0.060 0.000 1.050 13 D CA -1.089 52.889 54.000 -0.036 0.000 1.024 13 D CB 1.567 42.355 40.800 -0.020 0.000 1.218 13 D HN 0.365 nan 8.370 nan 0.000 0.566 14 R N 0.144 120.608 120.500 -0.060 0.000 2.688 14 R HA 0.337 4.677 4.340 0.000 0.000 0.396 14 R C -0.585 175.686 176.300 -0.048 0.000 1.081 14 R CA -0.460 55.586 56.100 -0.091 0.000 1.093 14 R CB 0.083 30.319 30.300 -0.107 0.000 1.338 14 R HN 0.429 nan 8.270 nan 0.000 0.613 15 I N 1.051 121.608 120.570 -0.022 0.000 2.532 15 I HA 0.422 4.592 4.170 0.000 0.000 0.292 15 I C 0.356 176.484 176.117 0.019 0.000 1.014 15 I CA -0.476 60.823 61.300 -0.001 0.000 1.340 15 I CB 1.594 39.596 38.000 0.003 0.000 1.422 15 I HN 0.155 nan 8.210 nan 0.000 0.528 16 A N 7.420 130.259 122.820 0.032 0.000 2.768 16 A HA 0.590 4.910 4.320 0.000 0.000 0.298 16 A C -0.959 176.653 177.584 0.046 0.000 1.159 16 A CA -0.372 51.702 52.037 0.060 0.000 0.783 16 A CB 0.218 19.272 19.000 0.090 0.000 1.333 16 A HN 0.405 nan 8.150 nan 0.000 0.412 17 I N 1.125 121.713 120.570 0.031 0.000 2.530 17 I HA 0.596 4.766 4.170 0.000 0.000 0.297 17 I C 0.614 176.731 176.117 0.000 0.000 1.011 17 I CA -0.539 60.772 61.300 0.018 0.000 1.107 17 I CB 1.849 39.856 38.000 0.012 0.000 1.285 17 I HN 0.551 nan 8.210 nan 0.000 0.436 18 S N 6.569 122.263 115.700 -0.010 0.000 2.549 18 S HA 0.660 5.130 4.470 0.000 0.000 0.297 18 S C -2.206 172.359 174.600 -0.058 0.000 1.115 18 S CA -1.099 57.060 58.200 -0.068 0.000 1.059 18 S CB 1.755 64.919 63.200 -0.060 0.000 1.046 18 S HN 0.544 nan 8.310 nan 0.000 0.506 19 P HA 0.274 nan 4.420 nan 0.000 0.236 19 P C -1.265 176.130 177.300 0.157 0.000 1.749 19 P CA -0.179 62.925 63.100 0.007 0.000 0.994 19 P CB -0.392 31.315 31.700 0.011 0.000 1.599 20 Y N 0.175 120.506 120.300 0.051 0.000 2.509 20 Y HA 0.454 5.004 4.550 0.000 0.000 0.341 20 Y C 0.796 176.660 175.900 -0.061 0.000 1.038 20 Y CA -2.684 55.435 58.100 0.033 0.000 1.089 20 Y CB 1.574 40.135 38.460 0.168 0.000 1.241 20 Y HN -0.199 nan 8.280 nan 0.000 0.468 21 K N 1.780 122.171 120.400 -0.015 0.000 2.349 21 K HA 0.126 4.446 4.320 0.000 0.000 0.288 21 K C 0.663 177.069 176.600 -0.323 0.000 1.058 21 K CA 0.793 56.974 56.287 -0.177 0.000 0.953 21 K CB 0.346 32.683 32.500 -0.271 0.000 0.997 21 K HN 0.679 nan 8.250 nan 0.000 0.477 22 Q N 2.374 122.078 119.800 -0.160 0.000 2.384 22 Q HA -0.238 4.102 4.340 0.000 0.000 0.179 22 Q C -0.600 175.432 176.000 0.052 0.000 2.853 22 Q CA 1.676 57.407 55.803 -0.119 0.000 0.358 22 Q CB -0.872 27.719 28.738 -0.245 0.000 0.345 22 Q HN 0.690 nan 8.270 nan 0.000 0.478 23 W N 3.068 124.449 121.300 0.135 0.000 2.193 23 W HA 0.273 4.933 4.660 -0.000 0.000 0.338 23 W C 0.789 177.396 176.519 0.147 0.000 1.310 23 W CA 0.820 58.266 57.345 0.167 0.000 1.243 23 W CB -0.353 29.263 29.460 0.260 0.000 1.165 23 W HN 0.304 nan 8.180 nan 0.000 0.566 24 T N 1.892 116.649 114.554 0.337 0.000 2.874 24 T HA 0.821 5.171 4.350 0.000 0.000 0.281 24 T C 0.196 175.000 174.700 0.172 0.000 0.994 24 T CA -0.865 61.352 62.100 0.195 0.000 1.015 24 T CB 2.063 71.015 68.868 0.140 0.000 1.028 24 T HN 0.516 nan 8.240 nan 0.000 0.523 25 R N -0.464 120.086 120.500 0.083 0.000 2.810 25 R HA 0.759 5.099 4.340 0.000 0.000 0.266 25 R C -0.365 175.959 176.300 0.040 0.000 1.061 25 R CA -1.375 54.751 56.100 0.044 0.000 0.943 25 R CB 0.899 31.170 30.300 -0.048 0.000 1.237 25 R HN 0.805 nan 8.270 nan 0.000 0.459 26 G N -0.166 108.654 108.800 0.033 0.000 2.434 26 G HA2 0.338 4.298 3.960 0.000 0.000 0.330 26 G HA3 0.338 4.298 3.960 0.000 0.000 0.330 26 G C -1.425 173.532 174.900 0.096 0.000 1.155 26 G CA -0.650 44.489 45.100 0.066 0.000 0.917 26 G HN 0.483 nan 8.290 nan 0.000 0.493 27 Y N 0.999 121.304 120.300 0.007 0.000 2.805 27 Y HA 0.116 4.666 4.550 0.000 0.000 0.331 27 Y C 1.590 177.502 175.900 0.019 0.000 1.241 27 Y CA 1.019 59.141 58.100 0.037 0.000 1.546 27 Y CB 0.191 38.677 38.460 0.044 0.000 1.248 27 Y HN 0.693 nan 8.280 nan 0.000 0.559 28 M N 0.799 120.127 119.600 -0.454 0.000 2.983 28 M HA -0.278 4.202 4.480 0.000 0.000 0.203 28 M C -0.009 176.179 176.300 -0.186 0.000 0.601 28 M CA 1.089 56.136 55.300 -0.422 0.000 0.778 28 M CB -1.060 31.304 32.600 -0.392 0.000 2.782 28 M HN 0.621 nan 8.290 nan 0.000 0.290 29 E N 3.708 123.844 120.200 -0.107 0.000 2.414 29 E HA 0.115 4.465 4.350 0.000 0.000 0.263 29 E C -1.916 174.642 176.600 -0.070 0.000 1.000 29 E CA -1.205 55.154 56.400 -0.069 0.000 0.914 29 E CB 0.331 30.003 29.700 -0.046 0.000 0.948 29 E HN 0.179 nan 8.360 nan 0.000 0.444 30 P HA -0.060 nan 4.420 nan 0.000 0.269 30 P C 0.557 177.833 177.300 -0.040 0.000 1.209 30 P CA 0.460 63.536 63.100 -0.040 0.000 0.776 30 P CB 0.842 32.530 31.700 -0.020 0.000 0.876 31 G N 1.396 110.175 108.800 -0.036 0.000 2.176 31 G HA2 -0.197 3.763 3.960 0.000 0.000 0.232 31 G HA3 -0.197 3.763 3.960 0.000 0.000 0.232 31 G C 0.174 175.043 174.900 -0.053 0.000 0.986 31 G CA -0.374 44.706 45.100 -0.033 0.000 0.643 31 G HN 0.587 nan 8.290 nan 0.000 0.522 32 N N 0.464 119.129 118.700 -0.059 0.000 2.520 32 N HA 0.516 5.256 4.740 0.000 0.000 0.273 32 N C 0.393 175.890 175.510 -0.021 0.000 1.155 32 N CA -0.046 52.975 53.050 -0.048 0.000 0.967 32 N CB 0.742 39.208 38.487 -0.035 0.000 1.092 32 N HN 0.351 nan 8.380 nan 0.000 0.457 33 I N 1.533 122.096 120.570 -0.011 0.000 2.342 33 I HA 0.470 4.640 4.170 0.000 0.000 0.291 33 I C 1.100 177.224 176.117 0.012 0.000 1.010 33 I CA 0.089 61.389 61.300 -0.000 0.000 1.308 33 I CB 0.537 38.537 38.000 -0.000 0.000 1.400 33 I HN 0.603 nan 8.210 nan 0.000 0.488 34 G N 5.294 114.103 108.800 0.015 0.000 2.371 34 G HA2 -0.125 3.835 3.960 0.000 0.000 0.663 34 G HA3 -0.125 3.835 3.960 0.000 0.000 0.663 34 G C -0.639 174.286 174.900 0.042 0.000 1.311 34 G CA -0.774 44.341 45.100 0.025 0.000 0.985 34 G HN 0.544 nan 8.290 nan 0.000 0.566 35 N N 0.176 118.907 118.700 0.052 0.000 2.387 35 N HA 0.344 5.084 4.740 0.000 0.000 0.259 35 N C 0.601 176.186 175.510 0.125 0.000 1.369 35 N CA 0.558 53.663 53.050 0.092 0.000 0.867 35 N CB 1.552 40.072 38.487 0.055 0.000 1.341 35 N HN 0.975 nan 8.380 nan 0.000 0.495 36 G N 0.052 108.902 108.800 0.084 0.000 3.075 36 G HA2 0.644 4.604 3.960 0.000 0.000 0.253 36 G HA3 0.644 4.604 3.960 0.000 0.000 0.253 36 G C -1.379 173.539 174.900 0.030 0.000 1.353 36 G CA -0.340 44.712 45.100 -0.081 0.000 1.051 36 G HN 0.101 nan 8.290 nan 0.000 0.553 37 Y N -3.160 117.088 120.300 -0.087 0.000 2.655 37 Y HA 0.770 5.320 4.550 0.000 0.000 0.336 37 Y C -1.054 174.802 175.900 -0.072 0.000 1.154 37 Y CA -1.945 56.093 58.100 -0.104 0.000 1.055 37 Y CB 1.216 39.439 38.460 -0.395 0.000 1.295 37 Y HN 0.435 nan 8.280 nan 0.000 0.465 38 V N 1.378 121.427 119.914 0.225 0.000 2.588 38 V HA 0.678 4.798 4.120 0.000 0.000 0.304 38 V C -0.291 175.868 176.094 0.109 0.000 1.042 38 V CA -0.317 62.069 62.300 0.143 0.000 0.877 38 V CB 1.632 33.508 31.823 0.087 0.000 0.996 38 V HN 1.070 nan 8.190 nan 0.000 0.425 39 T N 2.482 117.087 114.554 0.084 0.000 2.883 39 T HA 0.936 5.286 4.350 0.000 0.000 0.284 39 T C -0.092 174.619 174.700 0.018 0.000 1.041 39 T CA 0.219 62.328 62.100 0.015 0.000 1.007 39 T CB 1.910 70.767 68.868 -0.019 0.000 1.220 39 T HN 1.115 nan 8.240 nan 0.000 0.552 40 G N 0.168 108.969 108.800 0.001 0.000 2.619 40 G HA2 0.595 4.555 3.960 0.000 0.000 0.305 40 G HA3 0.595 4.555 3.960 0.000 0.000 0.305 40 G C -2.365 172.535 174.900 -0.001 0.000 1.330 40 G CA -0.677 44.427 45.100 0.008 0.000 0.789 40 G HN 0.692 nan 8.290 nan 0.000 0.487 41 L N 0.899 122.124 121.223 0.003 0.000 2.381 41 L HA 0.678 5.018 4.340 0.000 0.000 0.274 41 L C -0.213 176.657 176.870 0.000 0.000 0.988 41 L CA -0.643 54.195 54.840 -0.002 0.000 0.824 41 L CB 2.101 44.160 42.059 -0.000 0.000 1.263 41 L HN 0.428 nan 8.230 nan 0.000 0.410 42 K N 3.466 123.863 120.400 -0.005 0.000 2.507 42 K HA 0.790 5.110 4.320 0.000 0.000 0.251 42 K C -1.826 174.770 176.600 -0.007 0.000 0.943 42 K CA -0.487 55.799 56.287 -0.002 0.000 0.794 42 K CB 2.149 34.647 32.500 -0.003 0.000 1.188 42 K HN 0.365 nan 8.250 nan 0.000 0.428 43 V N 0.543 120.455 119.914 -0.003 0.000 2.612 43 V HA 0.652 4.772 4.120 0.000 0.000 0.301 43 V C -0.920 175.174 176.094 -0.001 0.000 1.059 43 V CA -0.844 61.453 62.300 -0.004 0.000 0.886 43 V CB 1.947 33.768 31.823 -0.004 0.000 1.007 43 V HN 0.701 nan 8.190 nan 0.000 0.426 44 D N 2.114 122.512 120.400 -0.003 0.000 2.609 44 D HA 0.852 5.493 4.640 0.000 0.000 0.239 44 D C -0.753 175.546 176.300 -0.002 0.000 1.229 44 D CA -0.120 53.880 54.000 0.001 0.000 0.808 44 D CB 2.713 43.516 40.800 0.004 0.000 1.448 44 D HN 1.100 nan 8.370 nan 0.000 0.433 45 A N -0.012 122.808 122.820 0.001 0.000 2.572 45 A HA 0.901 5.221 4.320 0.000 0.000 0.295 45 A C -0.701 176.884 177.584 0.002 0.000 1.072 45 A CA -0.350 51.687 52.037 -0.001 0.000 0.691 45 A CB 2.339 21.338 19.000 -0.001 0.000 1.291 45 A HN 0.576 nan 8.150 nan 0.000 0.404 46 G N -1.204 107.596 108.800 0.000 0.000 2.755 46 G HA2 0.769 4.729 3.960 0.000 0.000 0.297 46 G HA3 0.769 4.729 3.960 0.000 0.000 0.297 46 G C -1.109 173.791 174.900 0.001 0.000 1.441 46 G CA 0.338 45.440 45.100 0.003 0.000 0.964 46 G HN 1.966 nan 8.290 nan 0.000 0.540 47 V N -1.322 118.593 119.914 0.002 0.000 3.103 47 V HA 1.071 5.191 4.120 0.000 0.000 0.318 47 V C 0.199 176.294 176.094 0.002 0.000 1.114 47 V CA -0.329 61.971 62.300 0.001 0.000 1.020 47 V CB 1.565 33.388 31.823 0.001 0.000 1.085 47 V HN 1.768 nan 8.190 nan 0.000 0.446 48 R N 1.291 121.792 120.500 0.002 0.000 2.747 48 R HA 0.813 5.153 4.340 0.000 0.000 0.272 48 R C -1.173 175.127 176.300 0.001 0.000 1.032 48 R CA 0.091 56.192 56.100 0.002 0.000 0.896 48 R CB 0.682 30.983 30.300 0.003 0.000 1.253 48 R HN 1.185 nan 8.270 nan 0.000 0.461 65 A N 1.800 124.611 122.820 -0.015 0.000 1.849 65 A HA 0.010 4.330 4.320 0.000 0.000 0.214 65 A C 1.715 179.286 177.584 -0.021 0.000 1.269 65 A CA 0.983 53.011 52.037 -0.015 0.000 0.605 65 A CB -0.373 18.615 19.000 -0.020 0.000 0.937 65 A HN 0.212 nan 8.150 nan 0.000 0.461 66 E N -0.203 119.970 120.200 -0.045 0.000 2.132 66 E HA -0.276 4.074 4.350 0.000 0.000 0.218 66 E C 1.991 178.543 176.600 -0.080 0.000 1.058 66 E CA 2.390 58.741 56.400 -0.081 0.000 0.882 66 E CB -0.667 28.957 29.700 -0.127 0.000 0.774 66 E HN 0.789 nan 8.360 nan 0.000 0.467 67 T N -0.867 113.653 114.554 -0.057 0.000 3.139 67 T HA -0.057 4.293 4.350 0.000 0.000 0.267 67 T C 0.704 175.468 174.700 0.105 0.000 1.164 67 T CA 0.611 62.741 62.100 0.050 0.000 1.075 67 T CB 0.054 68.974 68.868 0.086 0.000 0.904 67 T HN -0.120 nan 8.240 nan 0.000 0.540 68 K N 0.607 121.039 120.400 0.053 0.000 2.098 68 K HA 0.457 4.777 4.320 0.000 0.000 0.258 68 K C 0.758 177.393 176.600 0.058 0.000 0.973 68 K CA -0.455 55.865 56.287 0.055 0.000 0.898 68 K CB 0.677 33.196 32.500 0.031 0.000 1.057 68 K HN -0.017 nan 8.250 nan 0.000 0.447 69 N N 0.063 118.797 118.700 0.056 0.000 2.057 69 N HA -0.324 4.416 4.740 0.000 0.000 0.158 69 N C -0.963 174.591 175.510 0.073 0.000 0.489 69 N CA 2.198 55.278 53.050 0.051 0.000 1.377 69 N CB -1.341 37.167 38.487 0.035 0.000 1.348 69 N HN 0.672 nan 8.380 nan 0.000 0.413 70 A N 0.255 123.114 122.820 0.066 0.000 2.396 70 A HA 0.361 4.681 4.320 0.000 0.000 0.279 70 A C -0.602 177.058 177.584 0.126 0.000 1.165 70 A CA -0.069 52.019 52.037 0.085 0.000 0.824 70 A CB -0.431 18.602 19.000 0.055 0.000 1.100 70 A HN 0.456 nan 8.150 nan 0.000 0.516 71 Y N 3.958 124.267 120.300 0.015 0.000 2.393 71 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 71 Y C 0.556 176.461 175.900 0.009 0.000 1.029 71 Y CA -0.343 57.764 58.100 0.012 0.000 1.239 71 Y CB 0.586 39.056 38.460 0.017 0.000 1.170 71 Y HN 0.641 nan 8.280 nan 0.000 0.515 72 I N 4.397 124.805 120.570 -0.271 0.000 3.064 72 I HA 0.549 4.719 4.170 0.000 0.000 0.340 72 I C 0.516 176.314 176.117 -0.532 0.000 1.405 72 I CA -0.565 60.590 61.300 -0.241 0.000 0.912 72 I CB 0.055 37.976 38.000 -0.131 0.000 1.993 72 I HN 0.675 nan 8.210 nan 0.000 0.547 73 G N 0.810 108.816 108.800 -1.322 0.000 2.504 73 G HA2 0.332 4.292 3.960 0.000 0.000 0.288 73 G HA3 0.332 4.292 3.960 0.000 0.000 0.288 73 G C 0.195 174.785 174.900 -0.518 0.000 1.182 73 G CA -0.218 44.113 45.100 -1.281 0.000 0.894 73 G HN 0.598 nan 8.290 nan 0.000 0.521 74 Q N -1.793 117.843 119.800 -0.274 0.000 2.481 74 Q HA -0.206 4.135 4.340 0.000 0.000 0.272 74 Q C -0.342 175.584 176.000 -0.122 0.000 1.157 74 Q CA 0.402 56.130 55.803 -0.124 0.000 0.935 74 Q CB -1.238 27.476 28.738 -0.040 0.000 1.338 74 Q HN 0.357 nan 8.270 nan 0.000 0.494 75 I N 0.767 121.255 120.570 -0.137 0.000 2.577 75 I HA 0.195 4.366 4.170 0.000 0.000 0.305 75 I C 0.282 176.353 176.117 -0.076 0.000 0.986 75 I CA -0.494 60.744 61.300 -0.104 0.000 1.189 75 I CB 1.532 39.462 38.000 -0.117 0.000 1.355 75 I HN -0.021 nan 8.210 nan 0.000 0.476 76 N N 6.016 124.682 118.700 -0.056 0.000 2.462 76 N HA 0.380 5.120 4.740 0.000 0.000 0.242 76 N C -0.545 174.941 175.510 -0.039 0.000 1.010 76 N CA -0.168 52.856 53.050 -0.043 0.000 0.939 76 N CB 0.574 39.042 38.487 -0.032 0.000 1.127 76 N HN 0.500 nan 8.380 nan 0.000 0.509 77 M N 0.999 120.575 119.600 -0.041 0.000 2.233 77 M HA 0.208 4.688 4.480 0.000 0.000 0.350 77 M C -0.345 175.938 176.300 -0.028 0.000 1.176 77 M CA 0.338 55.616 55.300 -0.037 0.000 1.150 77 M CB 0.635 33.210 32.600 -0.042 0.000 1.530 77 M HN 0.303 nan 8.290 nan 0.000 0.459 78 T N 2.659 117.199 114.554 -0.024 0.000 2.847 78 T HA 0.308 4.658 4.350 0.000 0.000 0.291 78 T C -0.527 174.162 174.700 -0.019 0.000 0.998 78 T CA -0.589 61.500 62.100 -0.018 0.000 0.967 78 T CB 1.160 70.021 68.868 -0.012 0.000 0.954 78 T HN 0.591 nan 8.240 nan 0.000 0.441 79 T N 3.261 117.803 114.554 -0.019 0.000 2.869 79 T HA 0.605 4.955 4.350 0.000 0.000 0.295 79 T C 0.086 174.776 174.700 -0.017 0.000 0.987 79 T CA -0.506 61.582 62.100 -0.021 0.000 1.109 79 T CB 0.786 69.642 68.868 -0.019 0.000 0.932 79 T HN 0.728 nan 8.240 nan 0.000 0.518 80 A N 2.688 125.494 122.820 -0.023 0.000 2.371 80 A HA 0.799 5.119 4.320 0.000 0.000 0.311 80 A C 0.081 177.652 177.584 -0.023 0.000 1.068 80 A CA -0.763 51.262 52.037 -0.020 0.000 0.744 80 A CB 1.246 20.229 19.000 -0.029 0.000 1.239 80 A HN 0.877 nan 8.150 nan 0.000 0.435 81 S N 0.000 115.691 115.700 -0.015 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.191 58.200 -0.015 0.000 0.000 81 S CB 0.000 63.193 63.200 -0.012 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000