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_P DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR 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 0.000 174.695 174.600 0.158 0.000 0.000 7 S CA 0.000 58.269 58.200 0.115 0.000 0.000 7 S CB 0.000 63.253 63.200 0.089 0.000 0.000 8 D N 1.465 121.959 120.400 0.157 0.000 2.294 8 D HA 0.679 5.319 4.640 0.000 0.000 0.250 8 D C -0.326 176.136 176.300 0.270 0.000 1.058 8 D CA -0.091 53.982 54.000 0.121 0.000 0.950 8 D CB 0.856 41.651 40.800 -0.009 0.000 1.158 8 D HN 0.241 nan 8.370 nan 0.000 0.453 9 F N 0.004 120.017 119.950 0.104 0.000 2.613 9 F HA 0.636 5.163 4.527 0.000 0.000 0.314 9 F C -1.085 174.720 175.800 0.008 0.000 1.075 9 F CA -1.248 56.775 58.000 0.038 0.000 0.945 9 F CB 0.751 39.750 39.000 -0.001 0.000 1.310 9 F HN 0.081 nan 8.300 nan 0.000 0.467 10 V N 0.241 120.272 119.914 0.196 0.000 2.769 10 V HA 0.862 4.982 4.120 0.000 0.000 0.312 10 V C -1.299 174.915 176.094 0.200 0.000 1.061 10 V CA -1.009 61.351 62.300 0.100 0.000 0.931 10 V CB 1.316 33.139 31.823 0.000 0.000 1.010 10 V HN 0.864 nan 8.190 nan 0.000 0.433 11 V N 5.572 125.572 119.914 0.143 0.000 2.370 11 V HA 0.553 4.673 4.120 0.000 0.000 0.283 11 V C -0.133 175.980 176.094 0.032 0.000 1.023 11 V CA -0.228 62.139 62.300 0.112 0.000 0.857 11 V CB 1.198 33.101 31.823 0.133 0.000 0.985 11 V HN 0.808 nan 8.190 nan 0.000 0.443 12 I N 5.088 125.678 120.570 0.033 0.000 2.439 12 I HA 0.477 4.647 4.170 0.000 0.000 0.285 12 I C -0.226 175.921 176.117 0.050 0.000 1.021 12 I CA -0.494 60.820 61.300 0.024 0.000 1.091 12 I CB 1.706 39.711 38.000 0.009 0.000 1.242 12 I HN 0.485 nan 8.210 nan 0.000 0.439 13 K N 5.496 125.950 120.400 0.090 0.000 2.235 13 K HA 0.737 5.057 4.320 0.000 0.000 0.266 13 K C -0.560 176.094 176.600 0.090 0.000 0.980 13 K CA -0.520 55.828 56.287 0.102 0.000 0.849 13 K CB 1.688 34.284 32.500 0.160 0.000 1.098 13 K HN 0.724 nan 8.250 nan 0.000 0.445 14 A N 5.229 128.081 122.820 0.054 0.000 2.362 14 A HA 0.256 4.576 4.320 0.000 0.000 0.276 14 A C 0.591 178.198 177.584 0.038 0.000 1.153 14 A CA -0.383 51.678 52.037 0.040 0.000 0.813 14 A CB 0.092 19.105 19.000 0.021 0.000 1.081 14 A HN 0.935 nan 8.150 nan 0.000 0.507 15 L N 1.381 122.628 121.223 0.040 0.000 2.585 15 L HA 0.178 4.518 4.340 0.000 0.000 0.226 15 L C 1.033 177.913 176.870 0.015 0.000 1.113 15 L CA 0.397 55.254 54.840 0.028 0.000 0.876 15 L CB -0.222 41.858 42.059 0.035 0.000 1.072 15 L HN 0.947 nan 8.230 nan 0.000 0.468 16 E N -2.023 118.186 120.200 0.015 0.000 2.456 16 E HA 0.302 4.652 4.350 0.000 0.000 0.276 16 E C -1.339 175.264 176.600 0.006 0.000 0.981 16 E CA -0.988 55.416 56.400 0.008 0.000 0.814 16 E CB 1.224 30.929 29.700 0.008 0.000 1.382 16 E HN -0.215 nan 8.360 nan 0.000 0.459 17 D N -0.355 120.047 120.400 0.002 0.000 2.344 17 D HA 0.314 4.954 4.640 0.000 0.000 0.244 17 D C 0.668 176.967 176.300 -0.002 0.000 1.134 17 D CA 1.232 55.231 54.000 -0.001 0.000 0.930 17 D CB 1.065 41.863 40.800 -0.002 0.000 1.175 17 D HN 0.826 nan 8.370 nan 0.000 0.437 18 G N 0.177 108.974 108.800 -0.006 0.000 2.246 18 G HA2 -0.222 3.738 3.960 0.000 0.000 0.273 18 G HA3 -0.222 3.738 3.960 0.000 0.000 0.273 18 G C 0.221 175.116 174.900 -0.009 0.000 1.055 18 G CA 0.070 45.164 45.100 -0.010 0.000 0.851 18 G HN 0.392 nan 8.290 nan 0.000 0.500 19 V N 0.193 120.103 119.914 -0.007 0.000 2.686 19 V HA 0.387 4.507 4.120 0.000 0.000 0.295 19 V C 0.579 176.663 176.094 -0.016 0.000 1.055 19 V CA -0.453 61.844 62.300 -0.006 0.000 1.050 19 V CB 1.623 33.447 31.823 0.003 0.000 0.984 19 V HN 0.425 nan 8.190 nan 0.000 0.482 20 N N 2.898 121.587 118.700 -0.018 0.000 2.443 20 N HA 0.419 5.159 4.740 0.000 0.000 0.269 20 N C -1.036 174.456 175.510 -0.030 0.000 0.985 20 N CA -0.284 52.747 53.050 -0.031 0.000 0.921 20 N CB 1.815 40.284 38.487 -0.030 0.000 1.195 20 N HN 0.365 nan 8.380 nan 0.000 0.492 21 V N 5.277 125.164 119.914 -0.045 0.000 2.294 21 V HA 0.427 4.547 4.120 0.000 0.000 0.272 21 V C 0.227 176.289 176.094 -0.053 0.000 1.027 21 V CA -0.576 61.699 62.300 -0.041 0.000 0.823 21 V CB 0.138 31.935 31.823 -0.042 0.000 1.030 21 V HN 0.498 nan 8.190 nan 0.000 0.457 22 I N 4.048 124.603 120.570 -0.024 0.000 2.321 22 I HA 0.553 4.723 4.170 0.000 0.000 0.291 22 I C 1.001 177.142 176.117 0.040 0.000 0.998 22 I CA -0.143 61.154 61.300 -0.006 0.000 1.227 22 I CB 1.487 39.492 38.000 0.008 0.000 1.368 22 I HN 0.618 nan 8.210 nan 0.000 0.466 23 G N 6.786 115.634 108.800 0.080 0.000 2.338 23 G HA2 0.596 4.556 3.960 0.000 0.000 0.298 23 G HA3 0.596 4.556 3.960 0.000 0.000 0.298 23 G C -0.905 174.106 174.900 0.184 0.000 1.140 23 G CA -0.357 44.824 45.100 0.135 0.000 0.860 23 G HN 0.257 nan 8.290 nan 0.000 0.470 24 L N 1.913 123.246 121.223 0.183 0.000 2.322 24 L HA 0.441 4.781 4.340 0.000 0.000 0.281 24 L C 1.624 178.611 176.870 0.194 0.000 1.014 24 L CA -0.420 54.545 54.840 0.209 0.000 0.815 24 L CB 1.717 43.877 42.059 0.167 0.000 1.247 24 L HN 0.764 nan 8.230 nan 0.000 0.421 25 T N -0.263 114.427 114.554 0.228 0.000 3.010 25 T HA 0.078 4.428 4.350 0.000 0.000 0.252 25 T C 1.220 175.915 174.700 -0.009 0.000 1.047 25 T CA -0.106 62.089 62.100 0.159 0.000 1.140 25 T CB -0.017 69.002 68.868 0.253 0.000 0.885 25 T HN 0.337 nan 8.240 nan 0.000 0.464 33 H N -2.021 117.149 119.070 0.167 0.000 5.144 33 H HA 0.260 4.817 4.556 0.000 0.000 0.091 33 H C -0.546 174.854 175.328 0.120 0.000 1.295 33 H CA 0.294 56.405 56.048 0.104 0.000 0.628 33 H CB 0.085 29.924 29.762 0.129 0.000 1.510 33 H HN -0.112 nan 8.280 nan 0.000 0.109 34 H N 1.363 120.572 119.070 0.232 0.000 3.226 34 H HA 0.241 4.797 4.556 0.000 0.000 0.260 34 H C -0.373 174.988 175.328 0.055 0.000 0.967 34 H CA 0.665 56.797 56.048 0.139 0.000 1.435 34 H CB 0.079 29.908 29.762 0.112 0.000 1.533 34 H HN 0.231 nan 8.280 nan 0.000 0.525 35 S N 3.869 119.411 115.700 -0.264 0.000 2.617 35 S HA 0.440 4.910 4.470 0.000 0.000 0.283 35 S C -0.560 173.782 174.600 -0.429 0.000 1.189 35 S CA -0.787 57.252 58.200 -0.269 0.000 1.036 35 S CB 1.137 64.246 63.200 -0.152 0.000 1.014 35 S HN 0.761 nan 8.310 nan 0.000 0.522 36 E N 1.147 121.188 120.200 -0.266 0.000 2.317 36 E HA 0.316 4.667 4.350 0.000 0.000 0.270 36 E C -1.456 175.080 176.600 -0.107 0.000 0.899 36 E CA -0.405 55.870 56.400 -0.209 0.000 0.814 36 E CB 1.258 30.840 29.700 -0.197 0.000 1.296 36 E HN 0.407 nan 8.360 nan 0.000 0.404 37 K N 3.172 123.524 120.400 -0.079 0.000 2.218 37 K HA 0.542 4.862 4.320 0.000 0.000 0.276 37 K C -0.275 176.305 176.600 -0.033 0.000 1.022 37 K CA -0.402 55.856 56.287 -0.048 0.000 0.946 37 K CB 0.567 33.043 32.500 -0.040 0.000 1.000 37 K HN 0.507 nan 8.250 nan 0.000 0.468 38 L N 2.034 123.243 121.223 -0.023 0.000 2.386 38 L HA 0.486 4.826 4.340 0.000 0.000 0.271 38 L C -0.644 176.222 176.870 -0.007 0.000 0.993 38 L CA -0.927 53.905 54.840 -0.012 0.000 0.819 38 L CB 2.368 44.423 42.059 -0.007 0.000 1.294 38 L HN 0.633 nan 8.230 nan 0.000 0.414 39 D N 1.851 122.249 120.400 -0.004 0.000 2.217 39 D HA 0.155 4.795 4.640 0.000 0.000 0.248 39 D C -0.270 176.031 176.300 0.003 0.000 1.008 39 D CA -0.538 53.461 54.000 -0.002 0.000 0.914 39 D CB 1.833 42.631 40.800 -0.003 0.000 1.182 39 D HN 0.260 nan 8.370 nan 0.000 0.451 40 K N 0.489 120.890 120.400 0.003 0.000 2.477 40 K HA 0.052 4.372 4.320 0.000 0.000 0.275 40 K C 0.870 177.473 176.600 0.006 0.000 1.054 40 K CA 1.097 57.388 56.287 0.006 0.000 1.135 40 K CB -0.310 32.192 32.500 0.003 0.000 0.854 40 K HN 0.638 nan 8.250 nan 0.000 0.484 41 G N 2.840 111.646 108.800 0.011 0.000 2.217 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 41 G C -0.171 174.737 174.900 0.014 0.000 0.990 41 G CA 0.218 45.324 45.100 0.011 0.000 0.627 41 G HN 0.688 nan 8.290 nan 0.000 0.522 42 E N -0.196 120.011 120.200 0.012 0.000 2.366 42 E HA 0.515 4.865 4.350 0.000 0.000 0.266 42 E C -0.194 176.417 176.600 0.018 0.000 1.051 42 E CA -0.233 56.173 56.400 0.010 0.000 0.884 42 E CB 1.821 31.524 29.700 0.004 0.000 1.006 42 E HN 0.127 nan 8.360 nan 0.000 0.417 43 V N 3.602 123.525 119.914 0.015 0.000 2.540 43 V HA 0.304 4.424 4.120 0.000 0.000 0.302 43 V C -0.922 175.176 176.094 0.007 0.000 1.035 43 V CA -0.799 61.514 62.300 0.020 0.000 0.873 43 V CB 1.623 33.462 31.823 0.026 0.000 0.992 43 V HN 0.419 nan 8.190 nan 0.000 0.428 44 L N 6.299 127.527 121.223 0.008 0.000 2.341 44 L HA 0.642 4.982 4.340 0.000 0.000 0.278 44 L C -0.654 176.214 176.870 -0.003 0.000 1.005 44 L CA -0.143 54.695 54.840 -0.004 0.000 0.818 44 L CB 1.574 43.629 42.059 -0.007 0.000 1.259 44 L HN 0.454 nan 8.230 nan 0.000 0.418 45 I N 5.083 125.636 120.570 -0.028 0.000 2.330 45 I HA 0.528 4.699 4.170 0.000 0.000 0.286 45 I C 0.100 176.193 176.117 -0.040 0.000 1.025 45 I CA -0.535 60.740 61.300 -0.041 0.000 1.197 45 I CB 0.764 38.667 38.000 -0.161 0.000 1.358 45 I HN 0.685 nan 8.210 nan 0.000 0.467 46 A N 6.540 129.361 122.820 0.003 0.000 2.304 46 A HA 0.587 4.908 4.320 0.000 0.000 0.323 46 A C -0.242 177.327 177.584 -0.026 0.000 1.195 46 A CA -0.531 51.478 52.037 -0.045 0.000 0.826 46 A CB 1.486 20.425 19.000 -0.102 0.000 1.184 46 A HN 0.760 nan 8.150 nan 0.000 0.496 47 Q N 1.421 121.200 119.800 -0.036 0.000 2.266 47 Q HA 0.562 4.902 4.340 0.000 0.000 0.261 47 Q C -1.572 174.386 176.000 -0.069 0.000 0.985 47 Q CA -0.622 55.203 55.803 0.035 0.000 0.873 47 Q CB 1.064 29.854 28.738 0.086 0.000 1.306 47 Q HN 0.622 nan 8.270 nan 0.000 0.447 48 F N 1.849 121.849 119.950 0.083 0.000 2.472 48 F HA 0.129 4.656 4.527 0.000 0.000 0.364 48 F C 1.150 176.987 175.800 0.062 0.000 1.090 48 F CA 0.121 58.159 58.000 0.064 0.000 1.188 48 F CB 1.019 40.046 39.000 0.045 0.000 1.105 48 F HN 0.475 nan 8.300 nan 0.000 0.536 49 T N -0.585 114.108 114.554 0.231 0.000 2.880 49 T HA 0.259 4.609 4.350 0.000 0.000 0.279 49 T C 1.163 175.983 174.700 0.200 0.000 0.990 49 T CA -0.226 61.985 62.100 0.184 0.000 0.938 49 T CB 1.096 70.049 68.868 0.142 0.000 1.206 49 T HN 0.698 nan 8.240 nan 0.000 0.573 50 E N -0.147 120.159 120.200 0.176 0.000 2.072 50 E HA -0.193 4.157 4.350 0.000 0.000 0.190 50 E C 1.781 178.435 176.600 0.090 0.000 0.982 50 E CA 1.191 57.654 56.400 0.105 0.000 0.803 50 E CB -0.759 28.970 29.700 0.048 0.000 0.755 50 E HN 0.809 nan 8.360 nan 0.000 0.453 51 H N 0.581 119.678 119.070 0.046 0.000 2.426 51 H HA 0.005 4.561 4.556 0.000 0.000 0.298 51 H C 0.190 175.562 175.328 0.074 0.000 1.107 51 H CA 1.648 57.722 56.048 0.043 0.000 1.298 51 H CB -0.021 29.754 29.762 0.022 0.000 1.377 51 H HN 0.059 nan 8.280 nan 0.000 0.519 52 T N -0.061 114.633 114.554 0.233 0.000 2.874 52 T HA 0.160 4.510 4.350 0.000 0.000 0.321 52 T C 1.003 175.878 174.700 0.291 0.000 1.075 52 T CA -0.023 62.214 62.100 0.229 0.000 0.966 52 T CB 1.131 70.110 68.868 0.186 0.000 1.001 52 T HN 0.389 nan 8.240 nan 0.000 0.476 53 S N 2.459 118.284 115.700 0.208 0.000 2.377 53 S HA 0.369 4.839 4.470 0.000 0.000 0.223 53 S C 0.995 175.747 174.600 0.253 0.000 1.030 53 S CA -0.008 58.289 58.200 0.162 0.000 0.970 53 S CB 0.169 63.404 63.200 0.059 0.000 0.830 53 S HN 0.751 nan 8.310 nan 0.000 0.473 54 A N 0.321 123.305 122.820 0.273 0.000 2.454 54 A HA 0.816 5.136 4.320 0.000 0.000 0.302 54 A C -1.140 176.591 177.584 0.246 0.000 1.079 54 A CA -0.897 51.319 52.037 0.299 0.000 0.731 54 A CB 1.128 20.225 19.000 0.162 0.000 1.299 54 A HN 0.394 nan 8.150 nan 0.000 0.413 55 I N 1.162 121.856 120.570 0.208 0.000 2.466 55 I HA 0.382 4.552 4.170 0.000 0.000 0.289 55 I C -0.182 175.977 176.117 0.069 0.000 1.026 55 I CA -0.377 60.965 61.300 0.070 0.000 1.078 55 I CB 2.101 40.058 38.000 -0.073 0.000 1.249 55 I HN 0.690 nan 8.210 nan 0.000 0.429 56 K N 5.927 126.357 120.400 0.050 0.000 2.182 56 K HA 0.706 5.026 4.320 0.000 0.000 0.262 56 K C -1.513 175.099 176.600 0.020 0.000 0.957 56 K CA -0.522 55.790 56.287 0.041 0.000 0.842 56 K CB 1.817 34.343 32.500 0.045 0.000 1.099 56 K HN 0.397 nan 8.250 nan 0.000 0.438 57 V N 5.049 124.974 119.914 0.018 0.000 2.378 57 V HA 0.395 4.515 4.120 0.000 0.000 0.288 57 V C -0.364 175.737 176.094 0.011 0.000 1.016 57 V CA -0.803 61.503 62.300 0.009 0.000 0.840 57 V CB 1.236 33.065 31.823 0.008 0.000 0.994 57 V HN 0.742 nan 8.190 nan 0.000 0.431 58 R N 3.175 123.678 120.500 0.005 0.000 2.343 58 R HA 0.725 5.065 4.340 0.000 0.000 0.320 58 R C 0.158 176.461 176.300 0.005 0.000 0.956 58 R CA 0.434 56.537 56.100 0.006 0.000 0.836 58 R CB 1.574 31.875 30.300 0.001 0.000 1.151 58 R HN 1.076 nan 8.270 nan 0.000 0.450 59 G N 2.519 111.325 108.800 0.010 0.000 2.355 59 G HA2 -0.138 3.822 3.960 0.000 0.000 0.619 59 G HA3 -0.138 3.822 3.960 0.000 0.000 0.619 59 G C -1.640 173.272 174.900 0.019 0.000 1.337 59 G CA -0.979 44.128 45.100 0.011 0.000 0.993 59 G HN 0.527 nan 8.290 nan 0.000 0.599 60 K N 0.106 120.519 120.400 0.022 0.000 2.315 60 K HA 0.691 5.011 4.320 0.000 0.000 0.291 60 K C 0.249 176.875 176.600 0.044 0.000 1.074 60 K CA 0.703 57.009 56.287 0.032 0.000 0.936 60 K CB 0.185 32.700 32.500 0.025 0.000 1.049 60 K HN 1.647 nan 8.250 nan 0.000 0.471 61 A N 4.049 126.905 122.820 0.061 0.000 2.572 61 A HA 0.429 4.749 4.320 0.000 0.000 0.295 61 A C -2.132 175.539 177.584 0.144 0.000 1.072 61 A CA -0.765 51.324 52.037 0.085 0.000 0.691 61 A CB 0.788 19.821 19.000 0.054 0.000 1.291 61 A HN 0.670 nan 8.150 nan 0.000 0.404 62 Y N 1.475 121.783 120.300 0.013 0.000 2.331 62 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 62 Y C -0.762 175.151 175.900 0.021 0.000 0.976 62 Y CA -0.912 57.198 58.100 0.017 0.000 1.137 62 Y CB 0.826 39.295 38.460 0.016 0.000 1.172 62 Y HN 0.508 nan 8.280 nan 0.000 0.478 63 I N 6.326 126.679 120.570 -0.361 0.000 2.406 63 I HA 0.355 4.525 4.170 0.000 0.000 0.290 63 I C -0.910 174.978 176.117 -0.381 0.000 0.999 63 I CA -0.764 60.374 61.300 -0.269 0.000 1.124 63 I CB 1.845 39.771 38.000 -0.123 0.000 1.289 63 I HN 0.481 nan 8.210 nan 0.000 0.441 64 Q N 5.050 124.703 119.800 -0.245 0.000 2.322 64 Q HA 0.576 4.916 4.340 0.000 0.000 0.265 64 Q C -0.560 175.366 176.000 -0.123 0.000 0.985 64 Q CA -0.756 54.934 55.803 -0.189 0.000 0.849 64 Q CB 2.560 31.233 28.738 -0.108 0.000 1.274 64 Q HN 0.766 nan 8.270 nan 0.000 0.449 65 T N -2.211 112.260 114.554 -0.138 0.000 2.864 65 T HA 0.354 4.704 4.350 0.000 0.000 0.289 65 T C 0.673 175.236 174.700 -0.228 0.000 1.082 65 T CA -0.992 60.994 62.100 -0.191 0.000 1.009 65 T CB 1.675 70.446 68.868 -0.162 0.000 1.234 65 T HN 0.694 nan 8.240 nan 0.000 0.526 66 R N -0.329 119.959 120.500 -0.353 0.000 2.185 66 R HA -0.192 4.148 4.340 0.000 0.000 0.247 66 R C 1.084 177.280 176.300 -0.173 0.000 1.159 66 R CA 1.756 57.667 56.100 -0.315 0.000 0.988 66 R CB -0.461 29.601 30.300 -0.397 0.000 0.871 66 R HN 0.691 nan 8.270 nan 0.000 0.458 67 H N -0.879 118.149 119.070 -0.070 0.000 2.524 67 H HA 0.314 4.870 4.556 0.000 0.000 0.280 67 H C 0.914 176.215 175.328 -0.045 0.000 1.018 67 H CA 0.714 56.733 56.048 -0.050 0.000 1.165 67 H CB 0.255 29.993 29.762 -0.041 0.000 1.411 67 H HN 0.509 nan 8.280 nan 0.000 0.569 68 G N 0.085 108.903 108.800 0.031 0.000 2.483 68 G HA2 -0.136 3.824 3.960 0.000 0.000 0.521 68 G HA3 -0.136 3.824 3.960 0.000 0.000 0.521 68 G C -0.470 174.402 174.900 -0.045 0.000 1.278 68 G CA -0.444 44.658 45.100 0.004 0.000 0.965 68 G HN 0.458 nan 8.290 nan 0.000 0.504 69 V N -1.304 118.577 119.914 -0.055 0.000 2.837 69 V HA 0.942 5.062 4.120 0.000 0.000 0.310 69 V C 0.386 176.419 176.094 -0.102 0.000 1.059 69 V CA -0.210 61.995 62.300 -0.159 0.000 1.004 69 V CB 1.571 33.270 31.823 -0.206 0.000 1.045 69 V HN 1.846 nan 8.190 nan 0.000 0.465 70 I N 1.087 121.559 120.570 -0.164 0.000 2.908 70 I HA 0.521 4.691 4.170 0.000 0.000 0.300 70 I C -1.109 174.976 176.117 -0.052 0.000 1.385 70 I CA -0.403 60.861 61.300 -0.060 0.000 1.004 70 I CB 2.192 40.174 38.000 -0.030 0.000 1.309 70 I HN 1.035 nan 8.210 nan 0.000 0.449 71 E N 4.131 124.354 120.200 0.038 0.000 2.171 71 E HA 0.510 4.860 4.350 0.000 0.000 0.271 71 E C -1.212 175.420 176.600 0.053 0.000 0.916 71 E CA -0.642 55.811 56.400 0.089 0.000 0.774 71 E CB 1.463 31.245 29.700 0.136 0.000 1.128 71 E HN 0.551 nan 8.360 nan 0.000 0.403 72 S N 3.759 119.489 115.700 0.050 0.000 2.480 72 S HA 0.303 4.773 4.470 0.000 0.000 0.286 72 S C -0.288 174.335 174.600 0.038 0.000 1.180 72 S CA -0.835 57.387 58.200 0.036 0.000 1.075 72 S CB 1.228 64.445 63.200 0.028 0.000 0.996 72 S HN 0.516 nan 8.310 nan 0.000 0.487 73 E N 2.753 122.971 120.200 0.031 0.000 2.400 73 E HA 0.282 4.632 4.350 0.000 0.000 0.232 73 E C 0.353 176.965 176.600 0.021 0.000 0.988 73 E CA -0.585 55.831 56.400 0.027 0.000 0.823 73 E CB 0.885 30.601 29.700 0.026 0.000 1.246 73 E HN 0.835 nan 8.360 nan 0.000 0.441 74 G N 1.789 110.601 108.800 0.019 0.000 2.380 74 G HA2 0.329 4.289 3.960 0.000 0.000 0.242 74 G HA3 0.329 4.289 3.960 0.000 0.000 0.242 74 G C 0.091 174.998 174.900 0.011 0.000 1.298 74 G CA 0.002 45.111 45.100 0.014 0.000 0.878 74 G HN 0.439 nan 8.290 nan 0.000 0.542 75 K N 0.000 120.406 120.400 0.009 0.000 2.780 75 K HA 0.000 4.320 4.320 0.000 0.000 0.191 75 K CA 0.000 56.292 56.287 0.008 0.000 0.838 75 K CB 0.000 32.505 32.500 0.008 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543