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 3aqd_1_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXXFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.694 174.600 0.157 0.000 0.000 7 S CA 0.000 58.267 58.200 0.112 0.000 0.000 7 S CB 0.000 63.251 63.200 0.085 0.000 0.000 8 D N 1.422 121.918 120.400 0.159 0.000 2.294 8 D HA 0.672 5.321 4.640 0.015 0.000 0.250 8 D C -0.296 176.158 176.300 0.256 0.000 1.058 8 D CA -0.100 53.973 54.000 0.122 0.000 0.950 8 D CB 0.867 41.666 40.800 -0.001 0.000 1.158 8 D HN 0.242 nan 8.370 nan 0.000 0.453 9 F N -0.102 119.901 119.950 0.089 0.000 2.620 9 F HA 0.648 5.184 4.527 0.014 0.000 0.320 9 F C -1.045 174.749 175.800 -0.010 0.000 1.069 9 F CA -1.234 56.778 58.000 0.019 0.000 0.953 9 F CB 0.773 39.766 39.000 -0.012 0.000 1.322 9 F HN 0.076 nan 8.300 nan 0.000 0.479 10 V N 0.120 120.141 119.914 0.178 0.000 2.680 10 V HA 0.844 4.973 4.120 0.015 0.000 0.309 10 V C -1.250 174.956 176.094 0.187 0.000 1.052 10 V CA -1.011 61.339 62.300 0.084 0.000 0.908 10 V CB 1.237 33.050 31.823 -0.016 0.000 1.001 10 V HN 0.861 nan 8.190 nan 0.000 0.431 11 V N 5.655 125.654 119.914 0.140 0.000 2.394 11 V HA 0.548 4.677 4.120 0.015 0.000 0.282 11 V C -0.100 176.017 176.094 0.038 0.000 1.031 11 V CA -0.211 62.158 62.300 0.114 0.000 0.881 11 V CB 1.177 33.082 31.823 0.137 0.000 0.982 11 V HN 0.806 nan 8.190 nan 0.000 0.451 12 I N 5.129 125.721 120.570 0.036 0.000 2.439 12 I HA 0.475 4.654 4.170 0.015 0.000 0.285 12 I C -0.220 175.929 176.117 0.053 0.000 1.021 12 I CA -0.492 60.825 61.300 0.029 0.000 1.091 12 I CB 1.727 39.733 38.000 0.011 0.000 1.242 12 I HN 0.482 nan 8.210 nan 0.000 0.439 13 K N 5.551 126.007 120.400 0.093 0.000 2.307 13 K HA 0.728 5.057 4.320 0.015 0.000 0.263 13 K C -0.570 176.084 176.600 0.089 0.000 0.973 13 K CA -0.527 55.821 56.287 0.101 0.000 0.846 13 K CB 1.680 34.273 32.500 0.155 0.000 1.100 13 K HN 0.727 nan 8.250 nan 0.000 0.438 14 A N 5.222 128.073 122.820 0.053 0.000 2.409 14 A HA 0.250 4.579 4.320 0.015 0.000 0.267 14 A C 0.560 178.167 177.584 0.037 0.000 1.127 14 A CA -0.342 51.719 52.037 0.040 0.000 0.795 14 A CB 0.057 19.070 19.000 0.021 0.000 1.061 14 A HN 0.926 nan 8.150 nan 0.000 0.502 15 L N 1.478 122.725 121.223 0.039 0.000 2.607 15 L HA 0.197 4.546 4.340 0.015 0.000 0.228 15 L C 0.974 177.854 176.870 0.016 0.000 1.123 15 L CA 0.306 55.162 54.840 0.027 0.000 0.890 15 L CB -0.288 41.792 42.059 0.035 0.000 1.103 15 L HN 0.953 nan 8.230 nan 0.000 0.468 16 E N -2.161 118.048 120.200 0.015 0.000 2.459 16 E HA 0.310 4.669 4.350 0.015 0.000 0.275 16 E C -1.362 175.242 176.600 0.007 0.000 0.987 16 E CA -0.991 55.414 56.400 0.009 0.000 0.828 16 E CB 1.156 30.862 29.700 0.009 0.000 1.428 16 E HN -0.220 nan 8.360 nan 0.000 0.457 17 D N -0.455 119.947 120.400 0.003 0.000 2.344 17 D HA 0.334 4.983 4.640 0.015 0.000 0.244 17 D C 0.637 176.937 176.300 -0.000 0.000 1.134 17 D CA 1.195 55.195 54.000 0.001 0.000 0.930 17 D CB 1.148 41.948 40.800 -0.001 0.000 1.175 17 D HN 0.826 nan 8.370 nan 0.000 0.437 18 G N 0.240 109.038 108.800 -0.003 0.000 2.246 18 G HA2 -0.221 3.748 3.960 0.015 0.000 0.273 18 G HA3 -0.221 3.748 3.960 0.015 0.000 0.273 18 G C 0.221 175.117 174.900 -0.005 0.000 1.055 18 G CA 0.041 45.137 45.100 -0.006 0.000 0.851 18 G HN 0.396 nan 8.290 nan 0.000 0.500 19 V N 0.197 120.109 119.914 -0.003 0.000 2.686 19 V HA 0.393 4.522 4.120 0.015 0.000 0.295 19 V C 0.581 176.668 176.094 -0.012 0.000 1.055 19 V CA -0.419 61.879 62.300 -0.002 0.000 1.050 19 V CB 1.624 33.450 31.823 0.005 0.000 0.984 19 V HN 0.423 nan 8.190 nan 0.000 0.482 20 N N 2.900 121.593 118.700 -0.012 0.000 2.443 20 N HA 0.410 5.159 4.740 0.015 0.000 0.269 20 N C -1.032 174.465 175.510 -0.023 0.000 0.985 20 N CA -0.283 52.753 53.050 -0.023 0.000 0.921 20 N CB 1.793 40.269 38.487 -0.018 0.000 1.195 20 N HN 0.365 nan 8.380 nan 0.000 0.492 21 V N 5.298 125.188 119.914 -0.041 0.000 2.294 21 V HA 0.423 4.552 4.120 0.015 0.000 0.272 21 V C 0.248 176.312 176.094 -0.049 0.000 1.027 21 V CA -0.565 61.712 62.300 -0.037 0.000 0.823 21 V CB 0.114 31.913 31.823 -0.041 0.000 1.030 21 V HN 0.498 nan 8.190 nan 0.000 0.457 22 I N 4.075 124.636 120.570 -0.015 0.000 2.321 22 I HA 0.536 4.715 4.170 0.015 0.000 0.291 22 I C 1.012 177.161 176.117 0.053 0.000 0.998 22 I CA -0.154 61.150 61.300 0.006 0.000 1.227 22 I CB 1.482 39.498 38.000 0.027 0.000 1.368 22 I HN 0.619 nan 8.210 nan 0.000 0.466 23 G N 6.821 115.681 108.800 0.099 0.000 2.338 23 G HA2 0.586 4.555 3.960 0.015 0.000 0.298 23 G HA3 0.586 4.555 3.960 0.015 0.000 0.298 23 G C -0.856 174.166 174.900 0.203 0.000 1.140 23 G CA -0.312 44.890 45.100 0.171 0.000 0.860 23 G HN 0.249 nan 8.290 nan 0.000 0.470 24 L N 1.737 123.061 121.223 0.170 0.000 2.334 24 L HA 0.489 4.838 4.340 0.015 0.000 0.276 24 L C 1.335 178.269 176.870 0.106 0.000 1.014 24 L CA -0.682 54.250 54.840 0.153 0.000 0.815 24 L CB 1.682 43.823 42.059 0.136 0.000 1.268 24 L HN 0.767 nan 8.230 nan 0.000 0.428 33 H N 0.666 119.792 119.070 0.094 0.000 2.317 33 H HA 0.253 4.817 4.556 0.014 0.000 0.291 33 H C -0.563 174.866 175.328 0.168 0.000 0.999 33 H CA 0.683 56.775 56.048 0.072 0.000 1.336 33 H CB 0.834 30.627 29.762 0.052 0.000 1.485 33 H HN 0.550 nan 8.280 nan 0.000 0.597 34 H N 0.609 119.656 119.070 -0.039 0.000 3.277 34 H HA 0.271 4.836 4.556 0.016 0.000 0.329 34 H C -1.340 173.976 175.328 -0.019 0.000 1.034 34 H CA -0.368 55.605 56.048 -0.125 0.000 1.530 34 H CB 1.344 31.028 29.762 -0.130 0.000 1.837 34 H HN 0.186 nan 8.280 nan 0.000 0.493 35 S N 3.663 119.190 115.700 -0.288 0.000 2.617 35 S HA 0.585 5.064 4.470 0.015 0.000 0.283 35 S C -0.544 173.794 174.600 -0.436 0.000 1.189 35 S CA -0.497 57.542 58.200 -0.268 0.000 1.036 35 S CB 1.183 64.309 63.200 -0.124 0.000 1.014 35 S HN 0.681 nan 8.310 nan 0.000 0.522 36 E N 1.251 121.287 120.200 -0.274 0.000 2.317 36 E HA 0.320 4.679 4.350 0.015 0.000 0.270 36 E C -1.453 175.080 176.600 -0.111 0.000 0.899 36 E CA -0.431 55.837 56.400 -0.221 0.000 0.814 36 E CB 1.217 30.786 29.700 -0.218 0.000 1.296 36 E HN 0.419 nan 8.360 nan 0.000 0.404 37 K N 3.189 123.541 120.400 -0.081 0.000 2.218 37 K HA 0.550 4.879 4.320 0.015 0.000 0.276 37 K C -0.223 176.356 176.600 -0.035 0.000 1.022 37 K CA -0.476 55.782 56.287 -0.049 0.000 0.946 37 K CB 0.667 33.144 32.500 -0.038 0.000 1.000 37 K HN 0.513 nan 8.250 nan 0.000 0.468 38 L N 1.887 123.096 121.223 -0.023 0.000 2.386 38 L HA 0.489 4.838 4.340 0.015 0.000 0.271 38 L C -0.725 176.141 176.870 -0.007 0.000 0.993 38 L CA -0.909 53.923 54.840 -0.013 0.000 0.819 38 L CB 2.374 44.429 42.059 -0.008 0.000 1.294 38 L HN 0.653 nan 8.230 nan 0.000 0.414 39 D N 1.842 122.240 120.400 -0.004 0.000 2.228 39 D HA 0.180 4.829 4.640 0.015 0.000 0.247 39 D C -0.264 176.037 176.300 0.002 0.000 0.995 39 D CA -0.533 53.466 54.000 -0.002 0.000 0.903 39 D CB 1.900 42.698 40.800 -0.004 0.000 1.205 39 D HN 0.238 nan 8.370 nan 0.000 0.459 40 K N 0.371 120.772 120.400 0.003 0.000 2.440 40 K HA 0.110 4.439 4.320 0.015 0.000 0.275 40 K C 0.885 177.488 176.600 0.005 0.000 1.082 40 K CA 1.076 57.366 56.287 0.005 0.000 1.135 40 K CB -0.260 32.242 32.500 0.003 0.000 0.864 40 K HN 0.656 nan 8.250 nan 0.000 0.479 41 G N 2.958 111.763 108.800 0.009 0.000 2.194 41 G HA2 -0.249 3.720 3.960 0.015 0.000 0.236 41 G HA3 -0.249 3.720 3.960 0.015 0.000 0.236 41 G C -0.158 174.749 174.900 0.011 0.000 0.987 41 G CA 0.075 45.180 45.100 0.008 0.000 0.635 41 G HN 0.662 nan 8.290 nan 0.000 0.520 42 E N -0.190 120.016 120.200 0.011 0.000 2.366 42 E HA 0.527 4.886 4.350 0.015 0.000 0.266 42 E C -0.217 176.393 176.600 0.017 0.000 1.051 42 E CA -0.290 56.116 56.400 0.009 0.000 0.884 42 E CB 1.881 31.583 29.700 0.003 0.000 1.006 42 E HN 0.123 nan 8.360 nan 0.000 0.417 43 V N 3.639 123.561 119.914 0.014 0.000 2.540 43 V HA 0.311 4.440 4.120 0.015 0.000 0.302 43 V C -0.902 175.196 176.094 0.006 0.000 1.035 43 V CA -0.791 61.521 62.300 0.020 0.000 0.873 43 V CB 1.584 33.422 31.823 0.026 0.000 0.992 43 V HN 0.425 nan 8.190 nan 0.000 0.428 44 L N 6.309 127.537 121.223 0.008 0.000 2.341 44 L HA 0.646 4.995 4.340 0.015 0.000 0.278 44 L C -0.654 176.214 176.870 -0.003 0.000 1.005 44 L CA -0.150 54.687 54.840 -0.005 0.000 0.818 44 L CB 1.601 43.654 42.059 -0.008 0.000 1.259 44 L HN 0.464 nan 8.230 nan 0.000 0.418 45 I N 5.158 125.711 120.570 -0.028 0.000 2.337 45 I HA 0.501 4.680 4.170 0.015 0.000 0.285 45 I C 0.112 176.205 176.117 -0.040 0.000 1.041 45 I CA -0.523 60.753 61.300 -0.040 0.000 1.199 45 I CB 0.702 38.607 38.000 -0.159 0.000 1.370 45 I HN 0.685 nan 8.210 nan 0.000 0.470 46 A N 6.503 129.322 122.820 -0.002 0.000 2.292 46 A HA 0.558 4.887 4.320 0.015 0.000 0.319 46 A C -0.144 177.415 177.584 -0.041 0.000 1.206 46 A CA -0.500 51.506 52.037 -0.051 0.000 0.835 46 A CB 1.316 20.252 19.000 -0.106 0.000 1.164 46 A HN 0.759 nan 8.150 nan 0.000 0.505 47 Q N 1.460 121.235 119.800 -0.043 0.000 2.226 47 Q HA 0.557 4.906 4.340 0.015 0.000 0.256 47 Q C -1.540 174.408 176.000 -0.086 0.000 0.962 47 Q CA -0.607 55.207 55.803 0.018 0.000 0.887 47 Q CB 0.994 29.778 28.738 0.077 0.000 1.282 47 Q HN 0.618 nan 8.270 nan 0.000 0.449 48 F N 1.695 121.691 119.950 0.076 0.000 2.438 48 F HA 0.144 4.677 4.527 0.011 0.000 0.356 48 F C 1.125 176.952 175.800 0.046 0.000 1.099 48 F CA 0.104 58.134 58.000 0.051 0.000 1.185 48 F CB 1.103 40.123 39.000 0.033 0.000 1.115 48 F HN 0.488 nan 8.300 nan 0.000 0.526 49 T N -0.609 114.074 114.554 0.216 0.000 2.880 49 T HA 0.275 4.634 4.350 0.015 0.000 0.279 49 T C 1.128 175.921 174.700 0.156 0.000 0.990 49 T CA -0.212 61.981 62.100 0.156 0.000 0.938 49 T CB 1.125 70.060 68.868 0.111 0.000 1.206 49 T HN 0.697 nan 8.240 nan 0.000 0.573 50 E N -0.186 120.089 120.200 0.125 0.000 2.072 50 E HA -0.177 4.182 4.350 0.015 0.000 0.190 50 E C 1.778 178.378 176.600 -0.001 0.000 0.982 50 E CA 1.125 57.553 56.400 0.046 0.000 0.803 50 E CB -0.740 28.960 29.700 -0.000 0.000 0.755 50 E HN 0.806 nan 8.360 nan 0.000 0.453 51 H N 0.570 119.595 119.070 -0.075 0.000 2.426 51 H HA 0.012 4.577 4.556 0.014 0.000 0.298 51 H C 0.182 175.410 175.328 -0.168 0.000 1.107 51 H CA 1.650 57.591 56.048 -0.179 0.000 1.298 51 H CB 0.005 29.598 29.762 -0.283 0.000 1.377 51 H HN 0.057 nan 8.280 nan 0.000 0.519 52 T N -0.084 114.521 114.554 0.086 0.000 2.874 52 T HA 0.162 4.521 4.350 0.015 0.000 0.321 52 T C 0.995 175.834 174.700 0.233 0.000 1.075 52 T CA -0.031 62.147 62.100 0.129 0.000 0.966 52 T CB 1.163 70.115 68.868 0.140 0.000 1.001 52 T HN 0.387 nan 8.240 nan 0.000 0.476 53 S N 2.509 118.304 115.700 0.158 0.000 2.371 53 S HA 0.389 4.868 4.470 0.015 0.000 0.221 53 S C 0.986 175.718 174.600 0.220 0.000 1.036 53 S CA -0.010 58.267 58.200 0.128 0.000 0.965 53 S CB 0.174 63.404 63.200 0.051 0.000 0.845 53 S HN 0.752 nan 8.310 nan 0.000 0.475 54 A N 0.317 123.291 122.820 0.256 0.000 2.454 54 A HA 0.817 5.146 4.320 0.015 0.000 0.302 54 A C -1.148 176.589 177.584 0.255 0.000 1.079 54 A CA -0.895 51.316 52.037 0.291 0.000 0.731 54 A CB 1.129 20.224 19.000 0.159 0.000 1.299 54 A HN 0.399 nan 8.150 nan 0.000 0.413 55 I N 1.235 121.939 120.570 0.223 0.000 2.466 55 I HA 0.382 4.561 4.170 0.015 0.000 0.289 55 I C -0.156 176.007 176.117 0.077 0.000 1.026 55 I CA -0.407 60.945 61.300 0.086 0.000 1.078 55 I CB 2.062 40.032 38.000 -0.050 0.000 1.249 55 I HN 0.645 nan 8.210 nan 0.000 0.429 56 K N 5.922 126.356 120.400 0.057 0.000 2.182 56 K HA 0.699 5.028 4.320 0.015 0.000 0.262 56 K C -1.521 175.095 176.600 0.025 0.000 0.957 56 K CA -0.520 55.795 56.287 0.046 0.000 0.842 56 K CB 1.976 34.506 32.500 0.049 0.000 1.099 56 K HN 0.392 nan 8.250 nan 0.000 0.438 57 V N 5.025 124.952 119.914 0.022 0.000 2.378 57 V HA 0.392 4.521 4.120 0.015 0.000 0.288 57 V C -0.302 175.801 176.094 0.015 0.000 1.016 57 V CA -0.827 61.481 62.300 0.013 0.000 0.840 57 V CB 1.266 33.096 31.823 0.011 0.000 0.994 57 V HN 0.725 nan 8.190 nan 0.000 0.431 58 R N 3.386 123.893 120.500 0.011 0.000 2.343 58 R HA 0.723 5.072 4.340 0.015 0.000 0.320 58 R C 0.079 176.385 176.300 0.010 0.000 0.956 58 R CA 0.440 56.547 56.100 0.011 0.000 0.836 58 R CB 1.527 31.832 30.300 0.009 0.000 1.151 58 R HN 1.079 nan 8.270 nan 0.000 0.450 59 G N 0.689 109.497 108.800 0.013 0.000 2.357 59 G HA2 0.105 4.074 3.960 0.015 0.000 0.643 59 G HA3 0.105 4.074 3.960 0.015 0.000 0.643 59 G C -1.436 173.477 174.900 0.022 0.000 1.358 59 G CA -0.452 44.657 45.100 0.014 0.000 0.986 59 G HN 0.659 nan 8.290 nan 0.000 0.620 60 K N -0.800 119.615 120.400 0.024 0.000 2.349 60 K HA 0.949 5.278 4.320 0.015 0.000 0.289 60 K C 0.381 177.008 176.600 0.046 0.000 1.064 60 K CA 1.033 57.341 56.287 0.034 0.000 0.947 60 K CB 1.006 33.524 32.500 0.029 0.000 1.007 60 K HN 2.413 nan 8.250 nan 0.000 0.478 61 A N 1.871 124.729 122.820 0.063 0.000 2.587 61 A HA 0.685 5.014 4.320 0.015 0.000 0.293 61 A C -1.835 175.836 177.584 0.144 0.000 1.087 61 A CA -0.688 51.401 52.037 0.087 0.000 0.692 61 A CB 1.102 20.136 19.000 0.056 0.000 1.291 61 A HN 1.000 nan 8.150 nan 0.000 0.407 62 Y N 1.276 121.584 120.300 0.013 0.000 2.331 62 Y HA 0.720 5.277 4.550 0.010 0.000 0.338 62 Y C -0.745 175.168 175.900 0.020 0.000 0.992 62 Y CA -0.869 57.241 58.100 0.017 0.000 1.121 62 Y CB 0.892 39.362 38.460 0.016 0.000 1.184 62 Y HN 0.516 nan 8.280 nan 0.000 0.469 63 I N 6.288 126.655 120.570 -0.339 0.000 2.465 63 I HA 0.357 4.536 4.170 0.015 0.000 0.291 63 I C -0.983 174.913 176.117 -0.369 0.000 1.014 63 I CA -0.795 60.356 61.300 -0.249 0.000 1.093 63 I CB 1.940 39.870 38.000 -0.116 0.000 1.267 63 I HN 0.490 nan 8.210 nan 0.000 0.431 64 Q N 4.866 124.523 119.800 -0.238 0.000 2.316 64 Q HA 0.616 4.965 4.340 0.015 0.000 0.264 64 Q C -0.584 175.343 176.000 -0.123 0.000 0.987 64 Q CA -0.793 54.900 55.803 -0.184 0.000 0.852 64 Q CB 2.635 31.312 28.738 -0.103 0.000 1.287 64 Q HN 0.763 nan 8.270 nan 0.000 0.448 65 T N -2.326 112.146 114.554 -0.138 0.000 2.887 65 T HA 0.353 4.712 4.350 0.015 0.000 0.292 65 T C 0.638 175.202 174.700 -0.227 0.000 1.087 65 T CA -1.001 60.984 62.100 -0.192 0.000 1.009 65 T CB 1.657 70.425 68.868 -0.166 0.000 1.203 65 T HN 0.702 nan 8.240 nan 0.000 0.518 66 R N -0.281 120.011 120.500 -0.346 0.000 2.204 66 R HA -0.205 4.144 4.340 0.015 0.000 0.253 66 R C 1.071 177.283 176.300 -0.145 0.000 1.172 66 R CA 1.849 57.769 56.100 -0.300 0.000 0.994 66 R CB -0.490 29.580 30.300 -0.383 0.000 0.874 66 R HN 0.694 nan 8.270 nan 0.000 0.462 67 H N -0.912 118.117 119.070 -0.068 0.000 2.524 67 H HA 0.327 4.890 4.556 0.012 0.000 0.280 67 H C 0.904 176.205 175.328 -0.045 0.000 1.018 67 H CA 0.664 56.683 56.048 -0.049 0.000 1.165 67 H CB 0.198 29.936 29.762 -0.040 0.000 1.411 67 H HN 0.509 nan 8.280 nan 0.000 0.569 68 G N 0.059 108.878 108.800 0.031 0.000 2.466 68 G HA2 -0.142 3.827 3.960 0.015 0.000 0.316 68 G HA3 -0.142 3.827 3.960 0.015 0.000 0.316 68 G C -0.426 174.445 174.900 -0.049 0.000 1.270 68 G CA -0.444 44.657 45.100 0.002 0.000 0.982 68 G HN 0.469 nan 8.290 nan 0.000 0.506 69 V N -1.275 118.601 119.914 -0.064 0.000 2.973 69 V HA 0.941 5.070 4.120 0.015 0.000 0.314 69 V C 0.436 176.460 176.094 -0.115 0.000 1.066 69 V CA -0.147 62.051 62.300 -0.169 0.000 1.021 69 V CB 1.560 33.239 31.823 -0.240 0.000 1.076 69 V HN 1.879 nan 8.190 nan 0.000 0.462 70 I N 0.923 121.385 120.570 -0.180 0.000 2.882 70 I HA 0.515 4.694 4.170 0.015 0.000 0.298 70 I C -1.198 174.876 176.117 -0.071 0.000 1.462 70 I CA -0.404 60.852 61.300 -0.074 0.000 1.000 70 I CB 2.192 40.170 38.000 -0.037 0.000 1.340 70 I HN 1.037 nan 8.210 nan 0.000 0.462 71 E N 4.037 124.250 120.200 0.020 0.000 2.176 71 E HA 0.510 4.869 4.350 0.015 0.000 0.267 71 E C -1.216 175.412 176.600 0.047 0.000 0.893 71 E CA -0.640 55.804 56.400 0.073 0.000 0.761 71 E CB 1.501 31.277 29.700 0.127 0.000 1.133 71 E HN 0.552 nan 8.360 nan 0.000 0.409 72 S N 3.270 118.997 115.700 0.045 0.000 2.499 72 S HA 0.359 4.838 4.470 0.015 0.000 0.279 72 S C -0.176 174.447 174.600 0.038 0.000 1.219 72 S CA -0.826 57.395 58.200 0.035 0.000 1.062 72 S CB 1.534 64.751 63.200 0.028 0.000 0.978 72 S HN 0.549 nan 8.310 nan 0.000 0.489 73 E N 2.067 122.286 120.200 0.031 0.000 2.101 73 E HA 0.488 4.847 4.350 0.015 0.000 0.260 73 E C 0.255 176.868 176.600 0.022 0.000 0.897 73 E CA -0.185 56.232 56.400 0.028 0.000 0.744 73 E CB 0.928 30.643 29.700 0.027 0.000 1.140 73 E HN 0.899 nan 8.360 nan 0.000 0.419 74 G N 2.660 111.472 108.800 0.021 0.000 2.365 74 G HA2 0.161 4.130 3.960 0.015 0.000 0.249 74 G HA3 0.161 4.130 3.960 0.015 0.000 0.249 74 G C 0.278 175.186 174.900 0.013 0.000 1.288 74 G CA -0.445 44.665 45.100 0.016 0.000 0.887 74 G HN 0.397 nan 8.290 nan 0.000 0.524 75 K N 0.000 120.407 120.400 0.011 0.000 2.780 75 K HA 0.000 4.329 4.320 0.015 0.000 0.191 75 K CA 0.000 56.293 56.287 0.009 0.000 0.838 75 K CB 0.000 32.505 32.500 0.009 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543