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_R DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 0.327 7 S C 0.000 174.695 174.600 0.159 0.000 1.055 7 S CA 0.000 58.269 58.200 0.115 0.000 1.107 7 S CB 0.000 63.253 63.200 0.089 0.000 0.593 8 D N 1.417 121.913 120.400 0.159 0.000 2.294 8 D HA 0.685 5.324 4.640 -0.001 0.000 0.250 8 D C -0.306 176.154 176.300 0.267 0.000 1.058 8 D CA -0.105 53.966 54.000 0.120 0.000 0.950 8 D CB 0.855 41.652 40.800 -0.005 0.000 1.158 8 D HN 0.235 nan 8.370 nan 0.000 0.453 9 F N -0.163 119.843 119.950 0.094 0.000 2.629 9 F HA 0.645 5.171 4.527 -0.001 0.000 0.316 9 F C -1.096 174.701 175.800 -0.005 0.000 1.081 9 F CA -1.246 56.770 58.000 0.027 0.000 0.954 9 F CB 0.781 39.775 39.000 -0.010 0.000 1.337 9 F HN 0.080 nan 8.300 nan 0.000 0.474 10 V N 0.136 120.172 119.914 0.203 0.000 2.680 10 V HA 0.846 4.965 4.120 -0.001 0.000 0.309 10 V C -1.291 174.915 176.094 0.186 0.000 1.052 10 V CA -1.003 61.356 62.300 0.099 0.000 0.908 10 V CB 1.243 33.061 31.823 -0.008 0.000 1.001 10 V HN 0.864 nan 8.190 nan 0.000 0.431 11 V N 5.769 125.768 119.914 0.141 0.000 2.370 11 V HA 0.547 4.666 4.120 -0.001 0.000 0.279 11 V C -0.092 176.020 176.094 0.030 0.000 1.029 11 V CA -0.204 62.160 62.300 0.107 0.000 0.870 11 V CB 1.156 33.057 31.823 0.131 0.000 0.984 11 V HN 0.806 nan 8.190 nan 0.000 0.451 12 I N 5.163 125.750 120.570 0.028 0.000 2.447 12 I HA 0.485 4.654 4.170 -0.001 0.000 0.287 12 I C -0.226 175.919 176.117 0.047 0.000 1.023 12 I CA -0.507 60.805 61.300 0.020 0.000 1.083 12 I CB 1.734 39.735 38.000 0.002 0.000 1.245 12 I HN 0.483 nan 8.210 nan 0.000 0.434 13 K N 5.535 125.988 120.400 0.088 0.000 2.274 13 K HA 0.743 5.062 4.320 -0.001 0.000 0.262 13 K C -0.648 176.003 176.600 0.085 0.000 0.961 13 K CA -0.519 55.826 56.287 0.097 0.000 0.833 13 K CB 1.737 34.327 32.500 0.150 0.000 1.102 13 K HN 0.730 nan 8.250 nan 0.000 0.436 14 A N 5.156 128.006 122.820 0.049 0.000 2.362 14 A HA 0.275 4.594 4.320 -0.001 0.000 0.276 14 A C 0.539 178.144 177.584 0.035 0.000 1.153 14 A CA -0.404 51.655 52.037 0.037 0.000 0.813 14 A CB 0.115 19.126 19.000 0.018 0.000 1.081 14 A HN 0.926 nan 8.150 nan 0.000 0.507 15 L N 1.370 122.615 121.223 0.037 0.000 2.585 15 L HA 0.194 4.533 4.340 -0.001 0.000 0.226 15 L C 0.993 177.872 176.870 0.015 0.000 1.113 15 L CA 0.327 55.183 54.840 0.026 0.000 0.876 15 L CB -0.209 41.870 42.059 0.034 0.000 1.072 15 L HN 0.948 nan 8.230 nan 0.000 0.468 16 E N -2.034 118.175 120.200 0.014 0.000 2.456 16 E HA 0.308 4.657 4.350 -0.001 0.000 0.276 16 E C -1.330 175.273 176.600 0.006 0.000 0.981 16 E CA -0.991 55.414 56.400 0.008 0.000 0.814 16 E CB 1.206 30.912 29.700 0.009 0.000 1.382 16 E HN -0.216 nan 8.360 nan 0.000 0.459 17 D N -0.324 120.077 120.400 0.002 0.000 2.344 17 D HA 0.307 4.946 4.640 -0.001 0.000 0.244 17 D C 0.650 176.949 176.300 -0.002 0.000 1.134 17 D CA 1.258 55.258 54.000 -0.001 0.000 0.930 17 D CB 1.019 41.818 40.800 -0.002 0.000 1.175 17 D HN 0.822 nan 8.370 nan 0.000 0.437 18 G N 0.203 109.000 108.800 -0.005 0.000 2.273 18 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.280 18 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.280 18 G C 0.211 175.107 174.900 -0.006 0.000 1.047 18 G CA 0.068 45.164 45.100 -0.008 0.000 0.869 18 G HN 0.387 nan 8.290 nan 0.000 0.502 19 V N 0.182 120.093 119.914 -0.005 0.000 2.686 19 V HA 0.387 4.506 4.120 -0.001 0.000 0.295 19 V C 0.574 176.659 176.094 -0.014 0.000 1.055 19 V CA -0.472 61.826 62.300 -0.004 0.000 1.050 19 V CB 1.636 33.461 31.823 0.002 0.000 0.984 19 V HN 0.432 nan 8.190 nan 0.000 0.482 20 N N 2.938 121.630 118.700 -0.013 0.000 2.443 20 N HA 0.411 5.150 4.740 -0.001 0.000 0.269 20 N C -1.024 174.469 175.510 -0.028 0.000 0.985 20 N CA -0.281 52.754 53.050 -0.024 0.000 0.921 20 N CB 1.790 40.270 38.487 -0.012 0.000 1.195 20 N HN 0.366 nan 8.380 nan 0.000 0.492 21 V N 5.296 125.177 119.914 -0.055 0.000 2.294 21 V HA 0.423 4.542 4.120 -0.001 0.000 0.272 21 V C 0.234 176.275 176.094 -0.089 0.000 1.027 21 V CA -0.564 61.699 62.300 -0.062 0.000 0.823 21 V CB 0.086 31.869 31.823 -0.068 0.000 1.030 21 V HN 0.496 nan 8.190 nan 0.000 0.457 22 I N 4.051 124.588 120.570 -0.055 0.000 2.321 22 I HA 0.549 4.718 4.170 -0.001 0.000 0.291 22 I C 1.000 177.089 176.117 -0.047 0.000 0.998 22 I CA -0.159 61.110 61.300 -0.053 0.000 1.227 22 I CB 1.497 39.505 38.000 0.014 0.000 1.368 22 I HN 0.616 nan 8.210 nan 0.000 0.466 23 G N 6.747 115.521 108.800 -0.044 0.000 2.338 23 G HA2 0.603 4.562 3.960 -0.001 0.000 0.298 23 G HA3 0.603 4.562 3.960 -0.001 0.000 0.298 23 G C -0.873 174.067 174.900 0.067 0.000 1.140 23 G CA -0.280 44.835 45.100 0.024 0.000 0.860 23 G HN 0.250 nan 8.290 nan 0.000 0.470 24 L N 1.344 122.610 121.223 0.072 0.000 2.333 24 L HA 0.748 5.087 4.340 -0.001 0.000 0.269 24 L C 0.885 177.811 176.870 0.092 0.000 1.010 24 L CA -0.608 54.247 54.840 0.026 0.000 0.818 24 L CB 2.179 44.176 42.059 -0.103 0.000 1.306 24 L HN 0.794 nan 8.230 nan 0.000 0.430 32 F N 0.836 120.840 119.950 0.091 0.000 2.460 32 F HA 0.389 4.915 4.527 -0.001 0.000 0.341 32 F C 0.970 176.866 175.800 0.160 0.000 1.130 32 F CA -0.153 57.907 58.000 0.101 0.000 0.962 32 F CB 1.304 40.341 39.000 0.062 0.000 1.171 32 F HN 0.711 nan 8.300 nan 0.000 0.436 33 H N 1.180 120.351 119.070 0.169 0.000 5.303 33 H HA 0.289 4.844 4.556 -0.002 0.000 0.124 33 H C -0.681 174.743 175.328 0.159 0.000 1.316 33 H CA -0.096 56.040 56.048 0.146 0.000 0.217 33 H CB -0.091 29.740 29.762 0.115 0.000 1.678 33 H HN 0.400 nan 8.280 nan 0.000 0.189 34 H N 1.156 119.597 119.070 -1.049 0.000 3.086 34 H HA 0.342 4.897 4.556 -0.002 0.000 0.265 34 H C -0.497 174.664 175.328 -0.279 0.000 1.092 34 H CA 0.613 56.203 56.048 -0.763 0.000 1.487 34 H CB 0.035 29.304 29.762 -0.821 0.000 1.514 34 H HN 0.407 nan 8.280 nan 0.000 0.497 35 S N 3.938 119.380 115.700 -0.429 0.000 2.617 35 S HA 0.450 4.919 4.470 -0.001 0.000 0.283 35 S C -0.578 173.725 174.600 -0.495 0.000 1.189 35 S CA -0.753 57.245 58.200 -0.335 0.000 1.036 35 S CB 1.071 64.184 63.200 -0.146 0.000 1.014 35 S HN 0.763 nan 8.310 nan 0.000 0.522 36 E N 1.719 121.732 120.200 -0.312 0.000 2.334 36 E HA 0.351 4.700 4.350 -0.001 0.000 0.280 36 E C -1.630 174.893 176.600 -0.129 0.000 0.899 36 E CA -0.312 55.938 56.400 -0.250 0.000 0.813 36 E CB 1.026 30.575 29.700 -0.253 0.000 1.318 36 E HN 0.616 nan 8.360 nan 0.000 0.399 37 K N 2.994 123.338 120.400 -0.093 0.000 2.218 37 K HA 0.505 4.824 4.320 -0.001 0.000 0.276 37 K C -0.478 176.097 176.600 -0.042 0.000 1.022 37 K CA -0.298 55.956 56.287 -0.057 0.000 0.946 37 K CB 0.863 33.337 32.500 -0.043 0.000 1.000 37 K HN 0.431 nan 8.250 nan 0.000 0.468 38 L N 2.425 123.631 121.223 -0.030 0.000 2.385 38 L HA 0.361 4.700 4.340 -0.001 0.000 0.273 38 L C -0.798 176.065 176.870 -0.011 0.000 0.990 38 L CA -0.945 53.884 54.840 -0.019 0.000 0.821 38 L CB 1.980 44.031 42.059 -0.014 0.000 1.279 38 L HN 0.597 nan 8.230 nan 0.000 0.412 39 D N 1.871 122.266 120.400 -0.008 0.000 2.217 39 D HA 0.147 4.786 4.640 -0.001 0.000 0.248 39 D C -0.258 176.042 176.300 -0.000 0.000 1.008 39 D CA -0.554 53.443 54.000 -0.005 0.000 0.914 39 D CB 1.769 42.565 40.800 -0.006 0.000 1.182 39 D HN 0.284 nan 8.370 nan 0.000 0.451 40 K N 0.424 120.825 120.400 0.001 0.000 2.441 40 K HA 0.060 4.380 4.320 -0.001 0.000 0.273 40 K C 0.861 177.463 176.600 0.003 0.000 1.090 40 K CA 1.028 57.317 56.287 0.003 0.000 1.158 40 K CB -0.404 32.097 32.500 0.001 0.000 0.847 40 K HN 0.605 nan 8.250 nan 0.000 0.483 41 G N 2.578 111.382 108.800 0.007 0.000 2.194 41 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.236 41 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.236 41 G C -0.229 174.676 174.900 0.009 0.000 0.987 41 G CA 0.218 45.322 45.100 0.007 0.000 0.635 41 G HN 0.690 nan 8.290 nan 0.000 0.520 42 E N -0.223 119.982 120.200 0.008 0.000 2.366 42 E HA 0.520 4.869 4.350 -0.001 0.000 0.266 42 E C -0.211 176.396 176.600 0.012 0.000 1.051 42 E CA -0.265 56.138 56.400 0.005 0.000 0.884 42 E CB 1.869 31.568 29.700 -0.001 0.000 1.006 42 E HN 0.123 nan 8.360 nan 0.000 0.417 43 V N 3.626 123.545 119.914 0.009 0.000 2.540 43 V HA 0.301 4.420 4.120 -0.001 0.000 0.302 43 V C -0.921 175.172 176.094 -0.001 0.000 1.035 43 V CA -0.794 61.514 62.300 0.014 0.000 0.873 43 V CB 1.605 33.441 31.823 0.021 0.000 0.992 43 V HN 0.422 nan 8.190 nan 0.000 0.428 44 L N 6.323 127.545 121.223 -0.001 0.000 2.341 44 L HA 0.645 4.984 4.340 -0.001 0.000 0.278 44 L C -0.633 176.227 176.870 -0.015 0.000 1.005 44 L CA -0.159 54.671 54.840 -0.016 0.000 0.818 44 L CB 1.599 43.645 42.059 -0.022 0.000 1.259 44 L HN 0.461 nan 8.230 nan 0.000 0.418 45 I N 5.160 125.705 120.570 -0.042 0.000 2.337 45 I HA 0.494 4.663 4.170 -0.001 0.000 0.285 45 I C 0.160 176.241 176.117 -0.060 0.000 1.041 45 I CA -0.521 60.743 61.300 -0.059 0.000 1.199 45 I CB 0.608 38.500 38.000 -0.180 0.000 1.370 45 I HN 0.681 nan 8.210 nan 0.000 0.470 46 A N 6.510 129.317 122.820 -0.021 0.000 2.292 46 A HA 0.564 4.883 4.320 -0.001 0.000 0.319 46 A C -0.135 177.420 177.584 -0.050 0.000 1.206 46 A CA -0.499 51.497 52.037 -0.069 0.000 0.835 46 A CB 1.316 20.239 19.000 -0.128 0.000 1.164 46 A HN 0.757 nan 8.150 nan 0.000 0.505 47 Q N 1.475 121.244 119.800 -0.053 0.000 2.266 47 Q HA 0.558 4.897 4.340 -0.001 0.000 0.261 47 Q C -1.548 174.405 176.000 -0.078 0.000 0.985 47 Q CA -0.618 55.198 55.803 0.022 0.000 0.873 47 Q CB 1.027 29.811 28.738 0.078 0.000 1.306 47 Q HN 0.620 nan 8.270 nan 0.000 0.447 48 F N 1.729 121.725 119.950 0.078 0.000 2.467 48 F HA 0.136 4.663 4.527 -0.001 0.000 0.362 48 F C 1.126 176.962 175.800 0.060 0.000 1.090 48 F CA 0.163 58.198 58.000 0.059 0.000 1.202 48 F CB 1.078 40.101 39.000 0.040 0.000 1.113 48 F HN 0.480 nan 8.300 nan 0.000 0.541 49 T N -0.617 114.080 114.554 0.239 0.000 2.893 49 T HA 0.278 4.627 4.350 -0.001 0.000 0.279 49 T C 1.110 175.931 174.700 0.202 0.000 0.991 49 T CA -0.257 61.957 62.100 0.190 0.000 0.950 49 T CB 1.191 70.152 68.868 0.156 0.000 1.223 49 T HN 0.699 nan 8.240 nan 0.000 0.585 50 E N -0.123 120.182 120.200 0.175 0.000 2.072 50 E HA -0.190 4.159 4.350 -0.001 0.000 0.190 50 E C 1.756 178.405 176.600 0.081 0.000 0.982 50 E CA 1.176 57.635 56.400 0.099 0.000 0.803 50 E CB -0.758 28.967 29.700 0.041 0.000 0.755 50 E HN 0.809 nan 8.360 nan 0.000 0.453 51 H N 0.600 119.694 119.070 0.040 0.000 2.426 51 H HA 0.002 4.557 4.556 -0.002 0.000 0.298 51 H C 0.200 175.569 175.328 0.067 0.000 1.107 51 H CA 1.659 57.724 56.048 0.027 0.000 1.298 51 H CB -0.035 29.738 29.762 0.018 0.000 1.377 51 H HN 0.060 nan 8.280 nan 0.000 0.519 52 T N -0.063 114.636 114.554 0.241 0.000 2.874 52 T HA 0.165 4.514 4.350 -0.001 0.000 0.321 52 T C 1.005 175.876 174.700 0.286 0.000 1.075 52 T CA -0.019 62.224 62.100 0.239 0.000 0.966 52 T CB 1.172 70.163 68.868 0.205 0.000 1.001 52 T HN 0.391 nan 8.240 nan 0.000 0.476 53 S N 2.603 118.421 115.700 0.196 0.000 2.371 53 S HA 0.374 4.843 4.470 -0.001 0.000 0.221 53 S C 1.001 175.736 174.600 0.225 0.000 1.036 53 S CA -0.011 58.276 58.200 0.144 0.000 0.965 53 S CB 0.153 63.384 63.200 0.052 0.000 0.845 53 S HN 0.749 nan 8.310 nan 0.000 0.475 54 A N 0.350 123.303 122.820 0.222 0.000 2.413 54 A HA 0.819 5.138 4.320 -0.001 0.000 0.307 54 A C -1.094 176.598 177.584 0.180 0.000 1.087 54 A CA -0.893 51.285 52.037 0.235 0.000 0.750 54 A CB 1.107 20.155 19.000 0.080 0.000 1.296 54 A HN 0.412 nan 8.150 nan 0.000 0.423 55 I N 1.172 121.834 120.570 0.154 0.000 2.447 55 I HA 0.371 4.540 4.170 -0.001 0.000 0.287 55 I C -0.175 175.954 176.117 0.021 0.000 1.023 55 I CA -0.350 60.963 61.300 0.020 0.000 1.083 55 I CB 2.068 40.008 38.000 -0.101 0.000 1.245 55 I HN 0.639 nan 8.210 nan 0.000 0.434 56 K N 5.527 125.925 120.400 -0.003 0.000 2.182 56 K HA 0.707 5.026 4.320 -0.001 0.000 0.262 56 K C -1.400 175.204 176.600 0.007 0.000 0.957 56 K CA -0.573 55.720 56.287 0.010 0.000 0.842 56 K CB 1.942 34.451 32.500 0.015 0.000 1.099 56 K HN 0.361 nan 8.250 nan 0.000 0.438 57 V N 4.708 124.630 119.914 0.014 0.000 2.378 57 V HA 0.377 4.497 4.120 -0.001 0.000 0.288 57 V C -0.440 175.666 176.094 0.020 0.000 1.016 57 V CA -0.831 61.475 62.300 0.009 0.000 0.840 57 V CB 1.251 33.076 31.823 0.004 0.000 0.994 57 V HN 0.720 nan 8.190 nan 0.000 0.431 58 R N 3.577 124.089 120.500 0.019 0.000 2.343 58 R HA 0.745 5.084 4.340 -0.001 0.000 0.320 58 R C 0.069 176.378 176.300 0.016 0.000 0.956 58 R CA 0.598 56.712 56.100 0.023 0.000 0.836 58 R CB 1.386 31.704 30.300 0.030 0.000 1.151 58 R HN 1.111 nan 8.270 nan 0.000 0.450 59 G N 2.456 111.267 108.800 0.019 0.000 2.381 59 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.672 59 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.672 59 G C -1.588 173.325 174.900 0.023 0.000 1.324 59 G CA -0.995 44.115 45.100 0.017 0.000 0.975 59 G HN 0.556 nan 8.290 nan 0.000 0.593 60 K N 0.387 120.802 120.400 0.024 0.000 2.338 60 K HA 0.612 4.931 4.320 -0.001 0.000 0.290 60 K C 0.193 176.820 176.600 0.045 0.000 1.069 60 K CA 0.425 56.732 56.287 0.034 0.000 0.941 60 K CB 0.206 32.723 32.500 0.028 0.000 1.023 60 K HN 1.349 nan 8.250 nan 0.000 0.477 61 A N 4.155 127.012 122.820 0.061 0.000 2.587 61 A HA 0.357 4.677 4.320 -0.001 0.000 0.293 61 A C -2.159 175.510 177.584 0.143 0.000 1.087 61 A CA -0.736 51.352 52.037 0.084 0.000 0.692 61 A CB 0.902 19.934 19.000 0.052 0.000 1.291 61 A HN 0.692 nan 8.150 nan 0.000 0.407 62 Y N 1.290 121.596 120.300 0.010 0.000 2.331 62 Y HA 0.717 5.267 4.550 -0.001 0.000 0.338 62 Y C -0.769 175.141 175.900 0.017 0.000 0.992 62 Y CA -0.837 57.271 58.100 0.014 0.000 1.121 62 Y CB 0.883 39.351 38.460 0.013 0.000 1.184 62 Y HN 0.516 nan 8.280 nan 0.000 0.469 63 I N 6.277 126.620 120.570 -0.377 0.000 2.465 63 I HA 0.360 4.529 4.170 -0.001 0.000 0.291 63 I C -0.983 174.902 176.117 -0.387 0.000 1.014 63 I CA -0.786 60.353 61.300 -0.270 0.000 1.093 63 I CB 1.957 39.880 38.000 -0.127 0.000 1.267 63 I HN 0.499 nan 8.210 nan 0.000 0.431 64 Q N 4.778 124.432 119.800 -0.243 0.000 2.316 64 Q HA 0.626 4.965 4.340 -0.001 0.000 0.264 64 Q C -0.606 175.320 176.000 -0.124 0.000 0.987 64 Q CA -0.803 54.887 55.803 -0.188 0.000 0.852 64 Q CB 2.655 31.330 28.738 -0.104 0.000 1.287 64 Q HN 0.764 nan 8.270 nan 0.000 0.448 65 T N -2.410 112.059 114.554 -0.140 0.000 2.865 65 T HA 0.350 4.699 4.350 -0.001 0.000 0.294 65 T C 0.612 175.171 174.700 -0.235 0.000 1.119 65 T CA -1.007 60.976 62.100 -0.195 0.000 1.007 65 T CB 1.603 70.368 68.868 -0.171 0.000 1.225 65 T HN 0.709 nan 8.240 nan 0.000 0.515 66 R N -0.344 119.940 120.500 -0.360 0.000 2.185 66 R HA -0.189 4.150 4.340 -0.001 0.000 0.247 66 R C 0.966 177.161 176.300 -0.174 0.000 1.159 66 R CA 1.726 57.636 56.100 -0.318 0.000 0.988 66 R CB -0.432 29.634 30.300 -0.390 0.000 0.871 66 R HN 0.685 nan 8.270 nan 0.000 0.458 67 H N -0.960 118.067 119.070 -0.072 0.000 2.517 67 H HA 0.330 4.885 4.556 -0.001 0.000 0.282 67 H C 0.875 176.174 175.328 -0.048 0.000 1.023 67 H CA 0.672 56.689 56.048 -0.052 0.000 1.169 67 H CB 0.407 30.143 29.762 -0.044 0.000 1.454 67 H HN 0.497 nan 8.280 nan 0.000 0.556 68 G N 0.133 108.949 108.800 0.026 0.000 2.483 68 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.521 68 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.521 68 G C -0.524 174.345 174.900 -0.052 0.000 1.278 68 G CA -0.452 44.647 45.100 -0.002 0.000 0.965 68 G HN 0.451 nan 8.290 nan 0.000 0.504 69 V N -1.235 118.638 119.914 -0.068 0.000 2.837 69 V HA 0.938 5.057 4.120 -0.001 0.000 0.310 69 V C 0.374 176.395 176.094 -0.122 0.000 1.059 69 V CA -0.226 61.967 62.300 -0.180 0.000 1.004 69 V CB 1.544 33.221 31.823 -0.243 0.000 1.045 69 V HN 1.777 nan 8.190 nan 0.000 0.465 70 I N 1.358 121.814 120.570 -0.191 0.000 2.908 70 I HA 0.535 4.704 4.170 -0.001 0.000 0.300 70 I C -1.118 174.951 176.117 -0.079 0.000 1.385 70 I CA -0.445 60.806 61.300 -0.081 0.000 1.004 70 I CB 2.244 40.219 38.000 -0.042 0.000 1.309 70 I HN 1.022 nan 8.210 nan 0.000 0.449 71 E N 4.042 124.253 120.200 0.019 0.000 2.176 71 E HA 0.472 4.821 4.350 -0.001 0.000 0.267 71 E C -1.173 175.454 176.600 0.046 0.000 0.893 71 E CA -0.641 55.803 56.400 0.074 0.000 0.761 71 E CB 1.443 31.220 29.700 0.128 0.000 1.133 71 E HN 0.550 nan 8.360 nan 0.000 0.409 72 S N 4.032 119.759 115.700 0.044 0.000 2.499 72 S HA 0.361 4.830 4.470 -0.001 0.000 0.279 72 S C -0.079 174.544 174.600 0.039 0.000 1.219 72 S CA -0.840 57.380 58.200 0.035 0.000 1.062 72 S CB 1.495 64.711 63.200 0.027 0.000 0.978 72 S HN 0.474 nan 8.310 nan 0.000 0.489 73 E N 0.000 120.220 120.200 0.033 0.000 2.725 73 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 73 E CA 0.000 56.418 56.400 0.030 0.000 0.976 73 E CB 0.000 29.717 29.700 0.028 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440