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_D DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 0.000 174.696 174.600 0.160 0.000 1.055 7 S CA 0.000 58.270 58.200 0.117 0.000 1.107 7 S CB 0.000 63.254 63.200 0.090 0.000 0.593 8 D N 1.444 121.941 120.400 0.161 0.000 2.294 8 D HA 0.667 5.306 4.640 -0.003 0.000 0.250 8 D C -0.289 176.171 176.300 0.266 0.000 1.058 8 D CA -0.088 53.986 54.000 0.124 0.000 0.950 8 D CB 0.850 41.649 40.800 -0.001 0.000 1.158 8 D HN 0.247 nan 8.370 nan 0.000 0.453 9 F N -0.026 119.978 119.950 0.090 0.000 2.620 9 F HA 0.656 5.182 4.527 -0.001 0.000 0.320 9 F C -1.026 174.766 175.800 -0.012 0.000 1.069 9 F CA -1.231 56.780 58.000 0.018 0.000 0.953 9 F CB 0.759 39.751 39.000 -0.014 0.000 1.322 9 F HN 0.080 nan 8.300 nan 0.000 0.479 10 V N 0.081 120.110 119.914 0.192 0.000 2.769 10 V HA 0.853 4.971 4.120 -0.003 0.000 0.312 10 V C -1.306 174.903 176.094 0.190 0.000 1.061 10 V CA -1.017 61.339 62.300 0.093 0.000 0.931 10 V CB 1.278 33.092 31.823 -0.014 0.000 1.010 10 V HN 0.864 nan 8.190 nan 0.000 0.433 11 V N 5.485 125.483 119.914 0.139 0.000 2.370 11 V HA 0.545 4.663 4.120 -0.003 0.000 0.283 11 V C -0.127 175.985 176.094 0.032 0.000 1.023 11 V CA -0.238 62.128 62.300 0.109 0.000 0.857 11 V CB 1.251 33.154 31.823 0.133 0.000 0.985 11 V HN 0.805 nan 8.190 nan 0.000 0.443 12 I N 5.193 125.780 120.570 0.028 0.000 2.410 12 I HA 0.472 4.640 4.170 -0.003 0.000 0.286 12 I C -0.167 175.977 176.117 0.046 0.000 1.009 12 I CA -0.467 60.845 61.300 0.020 0.000 1.111 12 I CB 1.599 39.599 38.000 0.001 0.000 1.262 12 I HN 0.478 nan 8.210 nan 0.000 0.443 13 K N 5.541 125.994 120.400 0.088 0.000 2.274 13 K HA 0.723 5.041 4.320 -0.003 0.000 0.262 13 K C -0.566 176.085 176.600 0.086 0.000 0.961 13 K CA -0.532 55.814 56.287 0.098 0.000 0.833 13 K CB 1.706 34.298 32.500 0.154 0.000 1.102 13 K HN 0.719 nan 8.250 nan 0.000 0.436 14 A N 5.234 128.083 122.820 0.050 0.000 2.362 14 A HA 0.256 4.574 4.320 -0.003 0.000 0.276 14 A C 0.577 178.182 177.584 0.036 0.000 1.153 14 A CA -0.360 51.699 52.037 0.037 0.000 0.813 14 A CB 0.075 19.086 19.000 0.018 0.000 1.081 14 A HN 0.924 nan 8.150 nan 0.000 0.507 15 L N 1.454 122.700 121.223 0.038 0.000 2.607 15 L HA 0.192 4.531 4.340 -0.003 0.000 0.228 15 L C 0.961 177.840 176.870 0.015 0.000 1.123 15 L CA 0.330 55.186 54.840 0.027 0.000 0.890 15 L CB -0.270 41.810 42.059 0.036 0.000 1.103 15 L HN 0.952 nan 8.230 nan 0.000 0.468 16 E N -2.129 118.080 120.200 0.014 0.000 2.456 16 E HA 0.301 4.649 4.350 -0.003 0.000 0.276 16 E C -1.377 175.227 176.600 0.006 0.000 0.981 16 E CA -0.994 55.411 56.400 0.008 0.000 0.814 16 E CB 1.177 30.883 29.700 0.009 0.000 1.382 16 E HN -0.218 nan 8.360 nan 0.000 0.459 17 D N -0.310 120.091 120.400 0.002 0.000 2.344 17 D HA 0.325 4.963 4.640 -0.003 0.000 0.244 17 D C 0.667 176.967 176.300 -0.001 0.000 1.134 17 D CA 1.288 55.288 54.000 -0.000 0.000 0.930 17 D CB 1.100 41.899 40.800 -0.002 0.000 1.175 17 D HN 0.830 nan 8.370 nan 0.000 0.437 18 G N 0.319 109.116 108.800 -0.005 0.000 2.246 18 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.273 18 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.273 18 G C 0.198 175.094 174.900 -0.006 0.000 1.055 18 G CA 0.013 45.109 45.100 -0.007 0.000 0.851 18 G HN 0.401 nan 8.290 nan 0.000 0.500 19 V N 0.236 120.146 119.914 -0.005 0.000 2.686 19 V HA 0.394 4.512 4.120 -0.003 0.000 0.295 19 V C 0.576 176.661 176.094 -0.015 0.000 1.055 19 V CA -0.459 61.839 62.300 -0.004 0.000 1.050 19 V CB 1.624 33.448 31.823 0.002 0.000 0.984 19 V HN 0.430 nan 8.190 nan 0.000 0.482 20 N N 3.050 121.741 118.700 -0.014 0.000 2.443 20 N HA 0.416 5.154 4.740 -0.003 0.000 0.269 20 N C -1.028 174.463 175.510 -0.031 0.000 0.985 20 N CA -0.286 52.748 53.050 -0.026 0.000 0.921 20 N CB 1.808 40.288 38.487 -0.013 0.000 1.195 20 N HN 0.365 nan 8.380 nan 0.000 0.492 21 V N 5.320 125.200 119.914 -0.057 0.000 2.294 21 V HA 0.422 4.540 4.120 -0.003 0.000 0.272 21 V C 0.224 176.265 176.094 -0.089 0.000 1.027 21 V CA -0.580 61.682 62.300 -0.063 0.000 0.823 21 V CB 0.122 31.904 31.823 -0.068 0.000 1.030 21 V HN 0.502 nan 8.190 nan 0.000 0.457 22 I N 4.042 124.578 120.570 -0.057 0.000 2.315 22 I HA 0.546 4.715 4.170 -0.003 0.000 0.291 22 I C 1.006 177.097 176.117 -0.043 0.000 1.006 22 I CA -0.134 61.136 61.300 -0.050 0.000 1.265 22 I CB 1.459 39.468 38.000 0.015 0.000 1.387 22 I HN 0.616 nan 8.210 nan 0.000 0.475 23 G N 6.785 115.557 108.800 -0.047 0.000 2.338 23 G HA2 0.600 4.558 3.960 -0.003 0.000 0.298 23 G HA3 0.600 4.558 3.960 -0.003 0.000 0.298 23 G C -0.884 174.082 174.900 0.110 0.000 1.140 23 G CA -0.317 44.798 45.100 0.025 0.000 0.860 23 G HN 0.249 nan 8.290 nan 0.000 0.470 24 L N 1.618 122.935 121.223 0.157 0.000 2.334 24 L HA 0.518 4.856 4.340 -0.003 0.000 0.273 24 L C 1.309 178.307 176.870 0.213 0.000 1.013 24 L CA -0.679 54.244 54.840 0.137 0.000 0.816 24 L CB 1.780 43.802 42.059 -0.062 0.000 1.278 24 L HN 0.765 nan 8.230 nan 0.000 0.431 32 F N 1.392 121.398 119.950 0.093 0.000 2.513 32 F HA 0.241 4.766 4.527 -0.003 0.000 0.358 32 F C 1.341 177.214 175.800 0.121 0.000 1.118 32 F CA -0.678 57.379 58.000 0.096 0.000 1.037 32 F CB 1.097 40.126 39.000 0.049 0.000 1.276 32 F HN 0.771 nan 8.300 nan 0.000 0.446 33 H N 0.370 119.577 119.070 0.229 0.000 2.399 33 H HA 0.076 4.630 4.556 -0.003 0.000 0.300 33 H C -0.097 175.355 175.328 0.207 0.000 1.048 33 H CA 0.934 57.093 56.048 0.184 0.000 1.370 33 H CB 0.277 30.132 29.762 0.155 0.000 1.428 33 H HN 0.495 nan 8.280 nan 0.000 0.534 34 H N 0.655 119.356 119.070 -0.614 0.000 2.800 34 H HA 0.421 4.974 4.556 -0.004 0.000 0.322 34 H C -1.090 174.106 175.328 -0.220 0.000 0.979 34 H CA -0.719 55.029 56.048 -0.501 0.000 1.277 34 H CB 1.374 30.668 29.762 -0.780 0.000 1.484 34 H HN 0.353 nan 8.280 nan 0.000 0.512 35 S N 3.832 119.311 115.700 -0.369 0.000 2.617 35 S HA 0.533 5.001 4.470 -0.003 0.000 0.283 35 S C -0.576 173.735 174.600 -0.482 0.000 1.189 35 S CA -0.583 57.426 58.200 -0.317 0.000 1.036 35 S CB 1.089 64.206 63.200 -0.138 0.000 1.014 35 S HN 0.726 nan 8.310 nan 0.000 0.522 36 E N 0.941 120.956 120.200 -0.308 0.000 2.317 36 E HA 0.480 4.828 4.350 -0.003 0.000 0.270 36 E C -0.642 175.882 176.600 -0.127 0.000 0.899 36 E CA -0.316 55.937 56.400 -0.245 0.000 0.814 36 E CB 1.116 30.667 29.700 -0.248 0.000 1.296 36 E HN 0.766 nan 8.360 nan 0.000 0.404 37 K N 3.356 123.702 120.400 -0.091 0.000 2.218 37 K HA 0.646 4.964 4.320 -0.003 0.000 0.276 37 K C -0.596 175.980 176.600 -0.041 0.000 1.022 37 K CA -0.143 56.111 56.287 -0.055 0.000 0.946 37 K CB 0.588 33.063 32.500 -0.042 0.000 1.000 37 K HN 0.516 nan 8.250 nan 0.000 0.468 38 L N 2.111 123.317 121.223 -0.029 0.000 2.386 38 L HA 0.427 4.765 4.340 -0.003 0.000 0.271 38 L C -0.986 175.878 176.870 -0.010 0.000 0.993 38 L CA -1.133 53.696 54.840 -0.018 0.000 0.819 38 L CB 2.562 44.612 42.059 -0.014 0.000 1.294 38 L HN 0.782 nan 8.230 nan 0.000 0.414 39 D N 1.897 122.292 120.400 -0.007 0.000 2.272 39 D HA 0.168 4.806 4.640 -0.003 0.000 0.247 39 D C -0.337 175.963 176.300 0.000 0.000 0.990 39 D CA -0.549 53.448 54.000 -0.004 0.000 0.931 39 D CB 1.776 42.573 40.800 -0.006 0.000 1.195 39 D HN 0.236 nan 8.370 nan 0.000 0.477 40 K N 0.436 120.837 120.400 0.001 0.000 2.441 40 K HA 0.070 4.388 4.320 -0.003 0.000 0.273 40 K C 0.838 177.440 176.600 0.003 0.000 1.090 40 K CA 1.087 57.376 56.287 0.004 0.000 1.158 40 K CB -0.328 32.173 32.500 0.002 0.000 0.847 40 K HN 0.664 nan 8.250 nan 0.000 0.483 41 G N 3.014 111.819 108.800 0.007 0.000 2.194 41 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.236 41 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.236 41 G C -0.125 174.780 174.900 0.009 0.000 0.987 41 G CA 0.146 45.251 45.100 0.007 0.000 0.635 41 G HN 0.675 nan 8.290 nan 0.000 0.520 42 E N -0.223 119.982 120.200 0.008 0.000 2.373 42 E HA 0.523 4.871 4.350 -0.003 0.000 0.263 42 E C -0.178 176.430 176.600 0.012 0.000 1.073 42 E CA -0.280 56.123 56.400 0.006 0.000 0.894 42 E CB 1.821 31.521 29.700 -0.001 0.000 1.008 42 E HN 0.122 nan 8.360 nan 0.000 0.420 43 V N 3.539 123.458 119.914 0.009 0.000 2.540 43 V HA 0.326 4.445 4.120 -0.003 0.000 0.302 43 V C -0.878 175.216 176.094 -0.000 0.000 1.035 43 V CA -0.788 61.520 62.300 0.014 0.000 0.873 43 V CB 1.611 33.447 31.823 0.021 0.000 0.992 43 V HN 0.422 nan 8.190 nan 0.000 0.428 44 L N 6.171 127.395 121.223 0.000 0.000 2.341 44 L HA 0.653 4.991 4.340 -0.003 0.000 0.278 44 L C -0.729 176.133 176.870 -0.013 0.000 1.005 44 L CA -0.155 54.676 54.840 -0.014 0.000 0.818 44 L CB 1.646 43.694 42.059 -0.020 0.000 1.259 44 L HN 0.460 nan 8.230 nan 0.000 0.418 45 I N 5.099 125.646 120.570 -0.039 0.000 2.371 45 I HA 0.512 4.680 4.170 -0.003 0.000 0.282 45 I C 0.077 176.162 176.117 -0.054 0.000 1.031 45 I CA -0.547 60.721 61.300 -0.054 0.000 1.180 45 I CB 0.764 38.659 38.000 -0.176 0.000 1.336 45 I HN 0.689 nan 8.210 nan 0.000 0.467 46 A N 6.519 129.331 122.820 -0.014 0.000 2.276 46 A HA 0.559 4.877 4.320 -0.003 0.000 0.316 46 A C -0.147 177.407 177.584 -0.049 0.000 1.229 46 A CA -0.502 51.498 52.037 -0.062 0.000 0.851 46 A CB 1.285 20.213 19.000 -0.121 0.000 1.165 46 A HN 0.758 nan 8.150 nan 0.000 0.513 47 Q N 1.500 121.272 119.800 -0.048 0.000 2.235 47 Q HA 0.553 4.891 4.340 -0.003 0.000 0.256 47 Q C -1.521 174.429 176.000 -0.083 0.000 0.951 47 Q CA -0.605 55.209 55.803 0.019 0.000 0.890 47 Q CB 0.976 29.761 28.738 0.077 0.000 1.279 47 Q HN 0.620 nan 8.270 nan 0.000 0.444 48 F N 1.724 121.725 119.950 0.086 0.000 2.467 48 F HA 0.138 4.664 4.527 -0.002 0.000 0.362 48 F C 1.118 176.959 175.800 0.069 0.000 1.090 48 F CA 0.108 58.149 58.000 0.068 0.000 1.202 48 F CB 1.064 40.092 39.000 0.046 0.000 1.113 48 F HN 0.478 nan 8.300 nan 0.000 0.541 49 T N -0.629 114.073 114.554 0.248 0.000 2.880 49 T HA 0.276 4.624 4.350 -0.003 0.000 0.279 49 T C 1.131 175.953 174.700 0.203 0.000 0.990 49 T CA -0.245 61.972 62.100 0.196 0.000 0.938 49 T CB 1.154 70.119 68.868 0.163 0.000 1.206 49 T HN 0.697 nan 8.240 nan 0.000 0.573 50 E N -0.096 120.205 120.200 0.170 0.000 2.072 50 E HA -0.199 4.149 4.350 -0.003 0.000 0.190 50 E C 1.766 178.404 176.600 0.064 0.000 0.982 50 E CA 1.224 57.679 56.400 0.091 0.000 0.803 50 E CB -0.780 28.940 29.700 0.033 0.000 0.755 50 E HN 0.810 nan 8.360 nan 0.000 0.453 51 H N 0.566 119.642 119.070 0.009 0.000 2.426 51 H HA 0.002 4.556 4.556 -0.002 0.000 0.298 51 H C 0.177 175.501 175.328 -0.006 0.000 1.107 51 H CA 1.646 57.664 56.048 -0.049 0.000 1.298 51 H CB -0.023 29.686 29.762 -0.088 0.000 1.377 51 H HN 0.063 nan 8.280 nan 0.000 0.519 52 T N -0.099 114.594 114.554 0.231 0.000 2.893 52 T HA 0.166 4.514 4.350 -0.003 0.000 0.324 52 T C 0.981 175.862 174.700 0.302 0.000 1.082 52 T CA -0.032 62.230 62.100 0.270 0.000 0.983 52 T CB 1.166 70.199 68.868 0.274 0.000 1.005 52 T HN 0.385 nan 8.240 nan 0.000 0.475 53 S N 2.483 118.308 115.700 0.208 0.000 2.371 53 S HA 0.386 4.854 4.470 -0.003 0.000 0.221 53 S C 1.004 175.737 174.600 0.220 0.000 1.036 53 S CA -0.031 58.257 58.200 0.147 0.000 0.965 53 S CB 0.165 63.399 63.200 0.056 0.000 0.845 53 S HN 0.748 nan 8.310 nan 0.000 0.475 54 A N 0.352 123.309 122.820 0.229 0.000 2.454 54 A HA 0.821 5.139 4.320 -0.003 0.000 0.302 54 A C -1.118 176.578 177.584 0.187 0.000 1.079 54 A CA -0.891 51.286 52.037 0.233 0.000 0.731 54 A CB 1.111 20.153 19.000 0.069 0.000 1.299 54 A HN 0.402 nan 8.150 nan 0.000 0.413 55 I N 1.188 121.852 120.570 0.156 0.000 2.466 55 I HA 0.374 4.542 4.170 -0.003 0.000 0.289 55 I C -0.176 175.946 176.117 0.009 0.000 1.026 55 I CA -0.372 60.942 61.300 0.024 0.000 1.078 55 I CB 2.088 40.038 38.000 -0.085 0.000 1.249 55 I HN 0.681 nan 8.210 nan 0.000 0.429 56 K N 5.937 126.324 120.400 -0.023 0.000 2.182 56 K HA 0.712 5.030 4.320 -0.003 0.000 0.262 56 K C -1.495 175.097 176.600 -0.013 0.000 0.957 56 K CA -0.521 55.754 56.287 -0.020 0.000 0.842 56 K CB 1.876 34.352 32.500 -0.041 0.000 1.099 56 K HN 0.393 nan 8.250 nan 0.000 0.438 57 V N 4.820 124.731 119.914 -0.004 0.000 2.378 57 V HA 0.407 4.525 4.120 -0.003 0.000 0.288 57 V C -0.378 175.721 176.094 0.008 0.000 1.016 57 V CA -0.821 61.477 62.300 -0.003 0.000 0.840 57 V CB 1.272 33.092 31.823 -0.004 0.000 0.994 57 V HN 0.745 nan 8.190 nan 0.000 0.431 58 R N 3.180 123.686 120.500 0.010 0.000 2.343 58 R HA 0.715 5.053 4.340 -0.003 0.000 0.320 58 R C 0.110 176.418 176.300 0.013 0.000 0.956 58 R CA 0.464 56.574 56.100 0.017 0.000 0.836 58 R CB 1.514 31.828 30.300 0.024 0.000 1.151 58 R HN 1.108 nan 8.270 nan 0.000 0.450 59 G N 2.501 111.311 108.800 0.015 0.000 2.381 59 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.672 59 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.672 59 G C -1.616 173.296 174.900 0.021 0.000 1.324 59 G CA -1.014 44.095 45.100 0.015 0.000 0.975 59 G HN 0.529 nan 8.290 nan 0.000 0.593 60 K N 0.203 120.617 120.400 0.023 0.000 2.310 60 K HA 0.669 4.987 4.320 -0.003 0.000 0.290 60 K C 0.271 176.897 176.600 0.043 0.000 1.077 60 K CA 0.548 56.855 56.287 0.032 0.000 0.922 60 K CB 0.288 32.804 32.500 0.028 0.000 1.057 60 K HN 1.481 nan 8.250 nan 0.000 0.479 61 A N 4.016 126.871 122.820 0.058 0.000 2.539 61 A HA 0.382 4.700 4.320 -0.003 0.000 0.296 61 A C -2.139 175.527 177.584 0.137 0.000 1.073 61 A CA -0.724 51.362 52.037 0.081 0.000 0.700 61 A CB 0.805 19.835 19.000 0.049 0.000 1.296 61 A HN 0.688 nan 8.150 nan 0.000 0.405 62 Y N 1.447 121.752 120.300 0.009 0.000 2.335 62 Y HA 0.706 5.254 4.550 -0.004 0.000 0.339 62 Y C -0.726 175.184 175.900 0.016 0.000 0.987 62 Y CA -0.800 57.308 58.100 0.012 0.000 1.140 62 Y CB 0.812 39.279 38.460 0.012 0.000 1.173 62 Y HN 0.511 nan 8.280 nan 0.000 0.486 63 I N 6.249 126.602 120.570 -0.362 0.000 2.465 63 I HA 0.358 4.526 4.170 -0.003 0.000 0.291 63 I C -0.970 174.916 176.117 -0.384 0.000 1.014 63 I CA -0.773 60.367 61.300 -0.267 0.000 1.093 63 I CB 1.922 39.843 38.000 -0.131 0.000 1.267 63 I HN 0.488 nan 8.210 nan 0.000 0.431 64 Q N 4.909 124.565 119.800 -0.241 0.000 2.331 64 Q HA 0.585 4.923 4.340 -0.003 0.000 0.267 64 Q C -0.615 175.310 176.000 -0.125 0.000 1.006 64 Q CA -0.793 54.898 55.803 -0.187 0.000 0.818 64 Q CB 2.619 31.296 28.738 -0.100 0.000 1.276 64 Q HN 0.763 nan 8.270 nan 0.000 0.450 65 T N -2.247 112.221 114.554 -0.142 0.000 2.887 65 T HA 0.357 4.705 4.350 -0.003 0.000 0.292 65 T C 0.686 175.242 174.700 -0.240 0.000 1.087 65 T CA -0.990 60.991 62.100 -0.198 0.000 1.009 65 T CB 1.679 70.444 68.868 -0.171 0.000 1.203 65 T HN 0.701 nan 8.240 nan 0.000 0.518 66 R N -0.334 119.946 120.500 -0.368 0.000 2.204 66 R HA -0.201 4.137 4.340 -0.003 0.000 0.253 66 R C 1.037 177.223 176.300 -0.189 0.000 1.172 66 R CA 1.793 57.694 56.100 -0.332 0.000 0.994 66 R CB -0.448 29.602 30.300 -0.417 0.000 0.874 66 R HN 0.691 nan 8.270 nan 0.000 0.462 67 H N -1.020 118.006 119.070 -0.074 0.000 2.517 67 H HA 0.329 4.884 4.556 -0.002 0.000 0.282 67 H C 0.882 176.180 175.328 -0.049 0.000 1.023 67 H CA 0.683 56.699 56.048 -0.054 0.000 1.169 67 H CB 0.393 30.127 29.762 -0.046 0.000 1.454 67 H HN 0.498 nan 8.280 nan 0.000 0.556 68 G N 0.152 108.966 108.800 0.024 0.000 2.483 68 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.521 68 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.521 68 G C -0.472 174.396 174.900 -0.053 0.000 1.278 68 G CA -0.451 44.647 45.100 -0.003 0.000 0.965 68 G HN 0.448 nan 8.290 nan 0.000 0.504 69 V N -1.227 118.647 119.914 -0.066 0.000 2.837 69 V HA 0.935 5.053 4.120 -0.003 0.000 0.310 69 V C 0.411 176.431 176.094 -0.122 0.000 1.059 69 V CA -0.158 62.038 62.300 -0.173 0.000 1.004 69 V CB 1.541 33.229 31.823 -0.226 0.000 1.045 69 V HN 1.822 nan 8.190 nan 0.000 0.465 70 I N 1.177 121.632 120.570 -0.192 0.000 2.908 70 I HA 0.527 4.695 4.170 -0.003 0.000 0.300 70 I C -1.093 174.974 176.117 -0.082 0.000 1.385 70 I CA -0.420 60.829 61.300 -0.085 0.000 1.004 70 I CB 2.195 40.166 38.000 -0.047 0.000 1.309 70 I HN 1.027 nan 8.210 nan 0.000 0.449 71 E N 4.071 124.279 120.200 0.012 0.000 2.171 71 E HA 0.501 4.849 4.350 -0.003 0.000 0.271 71 E C -1.184 175.440 176.600 0.040 0.000 0.916 71 E CA -0.646 55.793 56.400 0.066 0.000 0.774 71 E CB 1.476 31.248 29.700 0.121 0.000 1.128 71 E HN 0.553 nan 8.360 nan 0.000 0.403 72 S N 2.262 117.986 115.700 0.039 0.000 2.499 72 S HA 0.491 4.959 4.470 -0.003 0.000 0.279 72 S C -0.101 174.520 174.600 0.035 0.000 1.219 72 S CA -0.633 57.584 58.200 0.029 0.000 1.062 72 S CB 1.457 64.669 63.200 0.021 0.000 0.978 72 S HN 0.558 nan 8.310 nan 0.000 0.489 73 E N 2.305 122.523 120.200 0.029 0.000 2.063 73 E HA 0.568 4.916 4.350 -0.003 0.000 0.265 73 E C 0.391 177.005 176.600 0.023 0.000 0.919 73 E CA -0.677 55.739 56.400 0.028 0.000 0.756 73 E CB 0.569 30.285 29.700 0.026 0.000 1.120 73 E HN 1.073 nan 8.360 nan 0.000 0.414 74 G N 0.000 108.813 108.800 0.022 0.000 0.000 74 G HA2 0.000 3.958 3.960 -0.003 0.000 0.000 74 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 74 G CA 0.000 45.111 45.100 0.018 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000