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_N DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXXFHHSE 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 58.269 58.200 0.114 0.000 1.107 7 S CB 0.000 63.253 63.200 0.088 0.000 0.593 8 D N 1.361 121.856 120.400 0.159 0.000 2.294 8 D HA 0.700 5.340 4.640 0.001 0.000 0.250 8 D C -0.306 176.161 176.300 0.278 0.000 1.058 8 D CA -0.131 53.944 54.000 0.124 0.000 0.950 8 D CB 0.871 41.663 40.800 -0.012 0.000 1.158 8 D HN 0.230 nan 8.370 nan 0.000 0.453 9 F N -0.234 119.782 119.950 0.110 0.000 2.629 9 F HA 0.651 5.179 4.527 0.001 0.000 0.316 9 F C -1.132 174.678 175.800 0.017 0.000 1.081 9 F CA -1.246 56.782 58.000 0.048 0.000 0.954 9 F CB 0.807 39.809 39.000 0.004 0.000 1.337 9 F HN 0.084 nan 8.300 nan 0.000 0.474 10 V N 0.093 120.138 119.914 0.218 0.000 2.735 10 V HA 0.841 4.962 4.120 0.001 0.000 0.310 10 V C -1.318 174.899 176.094 0.204 0.000 1.061 10 V CA -0.994 61.373 62.300 0.112 0.000 0.913 10 V CB 1.215 33.044 31.823 0.011 0.000 1.005 10 V HN 0.868 nan 8.190 nan 0.000 0.428 11 V N 5.853 125.861 119.914 0.156 0.000 2.394 11 V HA 0.546 4.667 4.120 0.001 0.000 0.282 11 V C -0.073 176.044 176.094 0.038 0.000 1.031 11 V CA -0.198 62.174 62.300 0.119 0.000 0.881 11 V CB 1.162 33.068 31.823 0.138 0.000 0.982 11 V HN 0.807 nan 8.190 nan 0.000 0.451 12 I N 5.120 125.712 120.570 0.036 0.000 2.447 12 I HA 0.471 4.642 4.170 0.001 0.000 0.287 12 I C -0.196 175.952 176.117 0.052 0.000 1.023 12 I CA -0.498 60.818 61.300 0.027 0.000 1.083 12 I CB 1.732 39.739 38.000 0.011 0.000 1.245 12 I HN 0.477 nan 8.210 nan 0.000 0.434 13 K N 5.421 125.876 120.400 0.092 0.000 2.235 13 K HA 0.723 5.044 4.320 0.001 0.000 0.266 13 K C -0.547 176.107 176.600 0.090 0.000 0.980 13 K CA -0.539 55.811 56.287 0.105 0.000 0.849 13 K CB 1.655 34.255 32.500 0.166 0.000 1.098 13 K HN 0.730 nan 8.250 nan 0.000 0.445 14 A N 5.365 128.217 122.820 0.053 0.000 2.354 14 A HA 0.246 4.567 4.320 0.001 0.000 0.281 14 A C 0.594 178.199 177.584 0.035 0.000 1.174 14 A CA -0.349 51.710 52.037 0.038 0.000 0.828 14 A CB 0.039 19.050 19.000 0.019 0.000 1.099 14 A HN 0.929 nan 8.150 nan 0.000 0.516 15 L N 1.522 122.767 121.223 0.037 0.000 2.585 15 L HA 0.176 4.517 4.340 0.001 0.000 0.226 15 L C 1.050 177.927 176.870 0.012 0.000 1.113 15 L CA 0.362 55.216 54.840 0.024 0.000 0.876 15 L CB -0.226 41.852 42.059 0.031 0.000 1.072 15 L HN 0.943 nan 8.230 nan 0.000 0.468 16 E N -1.974 118.232 120.200 0.011 0.000 2.445 16 E HA 0.302 4.653 4.350 0.001 0.000 0.273 16 E C -1.297 175.304 176.600 0.002 0.000 0.961 16 E CA -0.995 55.408 56.400 0.004 0.000 0.807 16 E CB 1.220 30.922 29.700 0.003 0.000 1.362 16 E HN -0.211 nan 8.360 nan 0.000 0.453 17 D N -0.294 120.104 120.400 -0.002 0.000 2.357 17 D HA 0.297 4.938 4.640 0.001 0.000 0.242 17 D C 0.652 176.947 176.300 -0.008 0.000 1.153 17 D CA 1.327 55.324 54.000 -0.005 0.000 0.918 17 D CB 1.002 41.798 40.800 -0.007 0.000 1.181 17 D HN 0.820 nan 8.370 nan 0.000 0.435 18 G N 0.262 109.056 108.800 -0.011 0.000 2.273 18 G HA2 -0.218 3.743 3.960 0.001 0.000 0.280 18 G HA3 -0.218 3.743 3.960 0.001 0.000 0.280 18 G C 0.207 175.097 174.900 -0.017 0.000 1.047 18 G CA 0.066 45.157 45.100 -0.017 0.000 0.869 18 G HN 0.388 nan 8.290 nan 0.000 0.502 19 V N 0.164 120.070 119.914 -0.013 0.000 2.686 19 V HA 0.409 4.530 4.120 0.001 0.000 0.295 19 V C 0.562 176.642 176.094 -0.023 0.000 1.055 19 V CA -0.485 61.808 62.300 -0.012 0.000 1.050 19 V CB 1.659 33.481 31.823 -0.002 0.000 0.984 19 V HN 0.434 nan 8.190 nan 0.000 0.482 20 N N 2.871 121.555 118.700 -0.026 0.000 2.443 20 N HA 0.419 5.159 4.740 0.001 0.000 0.269 20 N C -1.059 174.429 175.510 -0.037 0.000 0.985 20 N CA -0.280 52.746 53.050 -0.040 0.000 0.921 20 N CB 1.803 40.263 38.487 -0.045 0.000 1.195 20 N HN 0.365 nan 8.380 nan 0.000 0.492 21 V N 5.240 125.124 119.914 -0.049 0.000 2.294 21 V HA 0.436 4.557 4.120 0.001 0.000 0.272 21 V C 0.225 176.289 176.094 -0.050 0.000 1.027 21 V CA -0.568 61.707 62.300 -0.041 0.000 0.823 21 V CB 0.212 32.011 31.823 -0.041 0.000 1.030 21 V HN 0.499 nan 8.190 nan 0.000 0.457 22 I N 4.133 124.692 120.570 -0.018 0.000 2.321 22 I HA 0.559 4.730 4.170 0.001 0.000 0.291 22 I C 0.976 177.129 176.117 0.060 0.000 0.998 22 I CA -0.180 61.126 61.300 0.010 0.000 1.227 22 I CB 1.547 39.562 38.000 0.026 0.000 1.368 22 I HN 0.628 nan 8.210 nan 0.000 0.466 23 G N 6.704 115.566 108.800 0.102 0.000 2.338 23 G HA2 0.606 4.567 3.960 0.001 0.000 0.298 23 G HA3 0.606 4.567 3.960 0.001 0.000 0.298 23 G C -0.889 174.126 174.900 0.192 0.000 1.140 23 G CA -0.301 44.889 45.100 0.150 0.000 0.860 23 G HN 0.248 nan 8.290 nan 0.000 0.470 24 L N 1.379 122.708 121.223 0.176 0.000 2.342 24 L HA 0.569 4.910 4.340 0.001 0.000 0.271 24 L C 1.189 178.141 176.870 0.135 0.000 1.008 24 L CA -0.713 54.227 54.840 0.168 0.000 0.818 24 L CB 1.896 44.052 42.059 0.162 0.000 1.296 24 L HN 0.755 nan 8.230 nan 0.000 0.427 33 H N 0.607 119.772 119.070 0.158 0.000 2.321 33 H HA -0.034 4.523 4.556 0.001 0.000 0.300 33 H C 0.291 175.755 175.328 0.225 0.000 1.087 33 H CA 2.248 58.395 56.048 0.165 0.000 1.319 33 H CB 0.176 30.004 29.762 0.110 0.000 1.379 33 H HN 0.508 nan 8.280 nan 0.000 0.501 34 H N 0.310 119.475 119.070 0.157 0.000 2.638 34 H HA 0.358 4.915 4.556 0.001 0.000 0.303 34 H C -0.910 174.443 175.328 0.043 0.000 1.034 34 H CA -0.292 55.805 56.048 0.082 0.000 1.225 34 H CB 0.720 30.598 29.762 0.193 0.000 1.394 34 H HN 0.252 nan 8.280 nan 0.000 0.477 35 S N 3.853 119.382 115.700 -0.286 0.000 2.617 35 S HA 0.503 4.974 4.470 0.001 0.000 0.283 35 S C -0.582 173.755 174.600 -0.437 0.000 1.189 35 S CA -0.647 57.390 58.200 -0.271 0.000 1.036 35 S CB 1.082 64.193 63.200 -0.149 0.000 1.014 35 S HN 0.737 nan 8.310 nan 0.000 0.522 36 E N 0.945 120.982 120.200 -0.272 0.000 2.317 36 E HA 0.479 4.830 4.350 0.001 0.000 0.270 36 E C -0.651 175.882 176.600 -0.111 0.000 0.899 36 E CA -0.317 55.954 56.400 -0.215 0.000 0.814 36 E CB 1.107 30.686 29.700 -0.202 0.000 1.296 36 E HN 0.760 nan 8.360 nan 0.000 0.404 37 K N 3.551 123.901 120.400 -0.085 0.000 2.218 37 K HA 0.631 4.951 4.320 0.001 0.000 0.276 37 K C -0.571 176.006 176.600 -0.038 0.000 1.022 37 K CA -0.133 56.122 56.287 -0.054 0.000 0.946 37 K CB 0.552 33.025 32.500 -0.046 0.000 1.000 37 K HN 0.518 nan 8.250 nan 0.000 0.468 38 L N 2.327 123.533 121.223 -0.027 0.000 2.386 38 L HA 0.413 4.754 4.340 0.001 0.000 0.271 38 L C -1.016 175.848 176.870 -0.010 0.000 0.993 38 L CA -1.215 53.615 54.840 -0.016 0.000 0.819 38 L CB 2.501 44.553 42.059 -0.010 0.000 1.294 38 L HN 0.768 nan 8.230 nan 0.000 0.414 39 D N 2.193 122.588 120.400 -0.007 0.000 2.217 39 D HA 0.150 4.791 4.640 0.001 0.000 0.248 39 D C -0.197 176.103 176.300 -0.000 0.000 1.008 39 D CA -0.527 53.471 54.000 -0.005 0.000 0.914 39 D CB 1.822 42.618 40.800 -0.006 0.000 1.182 39 D HN 0.239 nan 8.370 nan 0.000 0.451 40 K N 0.601 121.002 120.400 0.000 0.000 2.438 40 K HA -0.007 4.314 4.320 0.001 0.000 0.270 40 K C 0.872 177.474 176.600 0.004 0.000 1.095 40 K CA 1.157 57.446 56.287 0.003 0.000 1.174 40 K CB -0.347 32.153 32.500 -0.000 0.000 0.830 40 K HN 0.699 nan 8.250 nan 0.000 0.487 41 G N 3.011 111.816 108.800 0.009 0.000 2.195 41 G HA2 -0.262 3.699 3.960 0.001 0.000 0.246 41 G HA3 -0.262 3.699 3.960 0.001 0.000 0.246 41 G C -0.103 174.804 174.900 0.012 0.000 0.984 41 G CA 0.228 45.334 45.100 0.009 0.000 0.633 41 G HN 0.680 nan 8.290 nan 0.000 0.525 42 E N -0.308 119.899 120.200 0.011 0.000 2.373 42 E HA 0.517 4.867 4.350 0.001 0.000 0.263 42 E C -0.186 176.424 176.600 0.017 0.000 1.073 42 E CA -0.223 56.183 56.400 0.009 0.000 0.894 42 E CB 1.779 31.481 29.700 0.003 0.000 1.008 42 E HN 0.127 nan 8.360 nan 0.000 0.420 43 V N 3.459 123.382 119.914 0.014 0.000 2.487 43 V HA 0.293 4.414 4.120 0.001 0.000 0.298 43 V C -0.937 175.161 176.094 0.007 0.000 1.028 43 V CA -0.776 61.537 62.300 0.021 0.000 0.860 43 V CB 1.582 33.421 31.823 0.026 0.000 0.991 43 V HN 0.416 nan 8.190 nan 0.000 0.427 44 L N 6.371 127.599 121.223 0.009 0.000 2.322 44 L HA 0.643 4.984 4.340 0.001 0.000 0.281 44 L C -0.632 176.237 176.870 -0.001 0.000 1.014 44 L CA -0.143 54.696 54.840 -0.003 0.000 0.815 44 L CB 1.566 43.622 42.059 -0.006 0.000 1.247 44 L HN 0.455 nan 8.230 nan 0.000 0.421 45 I N 5.284 125.838 120.570 -0.026 0.000 2.337 45 I HA 0.478 4.648 4.170 0.001 0.000 0.285 45 I C 0.169 176.263 176.117 -0.037 0.000 1.041 45 I CA -0.506 60.769 61.300 -0.041 0.000 1.199 45 I CB 0.621 38.523 38.000 -0.162 0.000 1.370 45 I HN 0.678 nan 8.210 nan 0.000 0.470 46 A N 6.501 129.323 122.820 0.003 0.000 2.292 46 A HA 0.559 4.880 4.320 0.001 0.000 0.319 46 A C -0.112 177.456 177.584 -0.026 0.000 1.206 46 A CA -0.483 51.528 52.037 -0.043 0.000 0.835 46 A CB 1.264 20.205 19.000 -0.097 0.000 1.164 46 A HN 0.751 nan 8.150 nan 0.000 0.505 47 Q N 1.502 121.281 119.800 -0.035 0.000 2.266 47 Q HA 0.559 4.900 4.340 0.001 0.000 0.261 47 Q C -1.547 174.412 176.000 -0.068 0.000 0.985 47 Q CA -0.614 55.212 55.803 0.038 0.000 0.873 47 Q CB 1.026 29.817 28.738 0.088 0.000 1.306 47 Q HN 0.623 nan 8.270 nan 0.000 0.447 48 F N 1.708 121.709 119.950 0.084 0.000 2.467 48 F HA 0.136 4.664 4.527 0.001 0.000 0.362 48 F C 1.158 176.995 175.800 0.061 0.000 1.090 48 F CA 0.140 58.179 58.000 0.065 0.000 1.202 48 F CB 1.085 40.114 39.000 0.048 0.000 1.113 48 F HN 0.487 nan 8.300 nan 0.000 0.541 49 T N -0.648 114.043 114.554 0.228 0.000 2.880 49 T HA 0.268 4.619 4.350 0.001 0.000 0.279 49 T C 1.129 175.947 174.700 0.197 0.000 0.990 49 T CA -0.232 61.975 62.100 0.179 0.000 0.938 49 T CB 1.138 70.082 68.868 0.128 0.000 1.206 49 T HN 0.703 nan 8.240 nan 0.000 0.573 50 E N -0.131 120.172 120.200 0.172 0.000 2.072 50 E HA -0.193 4.157 4.350 0.001 0.000 0.190 50 E C 1.782 178.434 176.600 0.087 0.000 0.982 50 E CA 1.194 57.656 56.400 0.103 0.000 0.803 50 E CB -0.767 28.962 29.700 0.049 0.000 0.755 50 E HN 0.805 nan 8.360 nan 0.000 0.453 51 H N 0.624 119.709 119.070 0.025 0.000 2.426 51 H HA -0.002 4.555 4.556 0.001 0.000 0.298 51 H C 0.212 175.566 175.328 0.045 0.000 1.107 51 H CA 1.668 57.721 56.048 0.009 0.000 1.298 51 H CB -0.056 29.692 29.762 -0.025 0.000 1.377 51 H HN 0.063 nan 8.280 nan 0.000 0.519 52 T N -0.052 114.633 114.554 0.219 0.000 2.874 52 T HA 0.165 4.516 4.350 0.001 0.000 0.321 52 T C 0.993 175.869 174.700 0.292 0.000 1.075 52 T CA -0.016 62.215 62.100 0.219 0.000 0.966 52 T CB 1.130 70.103 68.868 0.176 0.000 1.001 52 T HN 0.389 nan 8.240 nan 0.000 0.476 53 S N 2.417 118.247 115.700 0.217 0.000 2.388 53 S HA 0.393 4.864 4.470 0.001 0.000 0.223 53 S C 0.985 175.749 174.600 0.274 0.000 1.034 53 S CA -0.040 58.269 58.200 0.181 0.000 0.963 53 S CB 0.190 63.444 63.200 0.090 0.000 0.827 53 S HN 0.751 nan 8.310 nan 0.000 0.481 54 A N 0.311 123.305 122.820 0.290 0.000 2.469 54 A HA 0.820 5.141 4.320 0.001 0.000 0.299 54 A C -1.187 176.550 177.584 0.256 0.000 1.098 54 A CA -0.889 51.336 52.037 0.313 0.000 0.737 54 A CB 1.140 20.249 19.000 0.180 0.000 1.312 54 A HN 0.386 nan 8.150 nan 0.000 0.414 55 I N 1.145 121.846 120.570 0.217 0.000 2.499 55 I HA 0.377 4.548 4.170 0.001 0.000 0.288 55 I C -0.193 175.973 176.117 0.081 0.000 1.048 55 I CA -0.370 60.980 61.300 0.083 0.000 1.062 55 I CB 2.101 40.063 38.000 -0.063 0.000 1.238 55 I HN 0.650 nan 8.210 nan 0.000 0.426 56 K N 5.791 126.228 120.400 0.061 0.000 2.182 56 K HA 0.706 5.027 4.320 0.001 0.000 0.262 56 K C -1.460 175.152 176.600 0.021 0.000 0.957 56 K CA -0.538 55.777 56.287 0.047 0.000 0.842 56 K CB 1.903 34.433 32.500 0.050 0.000 1.099 56 K HN 0.386 nan 8.250 nan 0.000 0.438 57 V N 4.993 124.918 119.914 0.017 0.000 2.378 57 V HA 0.379 4.500 4.120 0.001 0.000 0.288 57 V C -0.319 175.777 176.094 0.005 0.000 1.016 57 V CA -0.842 61.462 62.300 0.006 0.000 0.840 57 V CB 1.211 33.039 31.823 0.007 0.000 0.994 57 V HN 0.735 nan 8.190 nan 0.000 0.431 58 R N 3.635 124.132 120.500 -0.005 0.000 2.295 58 R HA 0.737 5.078 4.340 0.001 0.000 0.324 58 R C 0.082 176.378 176.300 -0.006 0.000 0.968 58 R CA 0.515 56.611 56.100 -0.008 0.000 0.837 58 R CB 1.431 31.719 30.300 -0.019 0.000 1.133 58 R HN 1.085 nan 8.270 nan 0.000 0.450 59 G N 2.564 111.364 108.800 -0.000 0.000 2.355 59 G HA2 -0.108 3.852 3.960 0.001 0.000 0.619 59 G HA3 -0.108 3.852 3.960 0.001 0.000 0.619 59 G C -1.516 173.392 174.900 0.013 0.000 1.337 59 G CA -0.993 44.109 45.100 0.003 0.000 0.993 59 G HN 0.483 nan 8.290 nan 0.000 0.599 60 K N 0.573 120.982 120.400 0.016 0.000 2.338 60 K HA 0.580 4.901 4.320 0.001 0.000 0.290 60 K C 0.204 176.829 176.600 0.041 0.000 1.069 60 K CA 0.604 56.908 56.287 0.027 0.000 0.941 60 K CB 0.754 33.267 32.500 0.022 0.000 1.023 60 K HN 1.152 nan 8.250 nan 0.000 0.477 61 A N 3.787 126.643 122.820 0.059 0.000 2.587 61 A HA 0.369 4.690 4.320 0.001 0.000 0.293 61 A C -2.090 175.580 177.584 0.144 0.000 1.087 61 A CA -0.730 51.358 52.037 0.085 0.000 0.692 61 A CB 0.948 19.980 19.000 0.054 0.000 1.291 61 A HN 0.634 nan 8.150 nan 0.000 0.407 62 Y N 1.261 121.568 120.300 0.012 0.000 2.328 62 Y HA 0.723 5.274 4.550 0.001 0.000 0.337 62 Y C -0.725 175.188 175.900 0.021 0.000 1.008 62 Y CA -0.881 57.228 58.100 0.016 0.000 1.129 62 Y CB 0.883 39.352 38.460 0.015 0.000 1.185 62 Y HN 0.515 nan 8.280 nan 0.000 0.476 63 I N 6.156 126.516 120.570 -0.350 0.000 2.498 63 I HA 0.357 4.528 4.170 0.001 0.000 0.290 63 I C -1.041 174.848 176.117 -0.380 0.000 1.032 63 I CA -0.802 60.345 61.300 -0.256 0.000 1.073 63 I CB 2.039 39.969 38.000 -0.116 0.000 1.251 63 I HN 0.486 nan 8.210 nan 0.000 0.426 64 Q N 4.765 124.417 119.800 -0.246 0.000 2.316 64 Q HA 0.613 4.954 4.340 0.001 0.000 0.264 64 Q C -0.597 175.328 176.000 -0.124 0.000 0.987 64 Q CA -0.801 54.886 55.803 -0.194 0.000 0.852 64 Q CB 2.661 31.329 28.738 -0.118 0.000 1.287 64 Q HN 0.764 nan 8.270 nan 0.000 0.448 65 T N -2.315 112.156 114.554 -0.138 0.000 2.864 65 T HA 0.359 4.709 4.350 0.001 0.000 0.289 65 T C 0.652 175.215 174.700 -0.228 0.000 1.082 65 T CA -0.989 60.998 62.100 -0.188 0.000 1.009 65 T CB 1.633 70.408 68.868 -0.155 0.000 1.234 65 T HN 0.699 nan 8.240 nan 0.000 0.526 66 R N -0.363 119.923 120.500 -0.356 0.000 2.185 66 R HA -0.178 4.163 4.340 0.001 0.000 0.247 66 R C 1.112 177.304 176.300 -0.181 0.000 1.159 66 R CA 1.704 57.611 56.100 -0.323 0.000 0.988 66 R CB -0.443 29.610 30.300 -0.411 0.000 0.871 66 R HN 0.690 nan 8.270 nan 0.000 0.458 67 H N -0.972 118.055 119.070 -0.071 0.000 2.526 67 H HA 0.330 4.887 4.556 0.001 0.000 0.274 67 H C 0.868 176.169 175.328 -0.045 0.000 0.999 67 H CA 0.717 56.735 56.048 -0.050 0.000 1.157 67 H CB 0.425 30.162 29.762 -0.041 0.000 1.407 67 H HN 0.497 nan 8.280 nan 0.000 0.568 68 G N 0.056 108.874 108.800 0.030 0.000 2.422 68 G HA2 -0.097 3.864 3.960 0.001 0.000 0.607 68 G HA3 -0.097 3.864 3.960 0.001 0.000 0.607 68 G C -0.557 174.315 174.900 -0.047 0.000 1.270 68 G CA -0.458 44.644 45.100 0.004 0.000 0.992 68 G HN 0.429 nan 8.290 nan 0.000 0.499 69 V N -1.337 118.542 119.914 -0.058 0.000 2.973 69 V HA 0.950 5.071 4.120 0.001 0.000 0.314 69 V C 0.376 176.407 176.094 -0.105 0.000 1.066 69 V CA -0.270 61.930 62.300 -0.166 0.000 1.021 69 V CB 1.583 33.263 31.823 -0.238 0.000 1.076 69 V HN 1.831 nan 8.190 nan 0.000 0.462 70 I N 0.849 121.320 120.570 -0.164 0.000 2.882 70 I HA 0.520 4.691 4.170 0.001 0.000 0.298 70 I C -1.212 174.876 176.117 -0.048 0.000 1.462 70 I CA -0.401 60.863 61.300 -0.059 0.000 1.000 70 I CB 2.209 40.192 38.000 -0.029 0.000 1.340 70 I HN 1.040 nan 8.210 nan 0.000 0.462 71 E N 4.044 124.266 120.200 0.037 0.000 2.176 71 E HA 0.504 4.855 4.350 0.001 0.000 0.267 71 E C -1.252 175.380 176.600 0.053 0.000 0.893 71 E CA -0.639 55.814 56.400 0.087 0.000 0.761 71 E CB 1.499 31.280 29.700 0.135 0.000 1.133 71 E HN 0.548 nan 8.360 nan 0.000 0.409 72 S N 3.212 118.941 115.700 0.048 0.000 2.499 72 S HA 0.314 4.785 4.470 0.001 0.000 0.279 72 S C -0.005 174.617 174.600 0.036 0.000 1.219 72 S CA -0.790 57.431 58.200 0.034 0.000 1.062 72 S CB 1.513 64.729 63.200 0.026 0.000 0.978 72 S HN 0.589 nan 8.310 nan 0.000 0.489 73 E N 2.209 122.425 120.200 0.027 0.000 2.884 73 E HA 0.434 4.785 4.350 0.001 0.000 0.221 73 E C 0.525 177.134 176.600 0.015 0.000 1.137 73 E CA -0.209 56.205 56.400 0.023 0.000 1.160 73 E CB 0.210 29.923 29.700 0.022 0.000 1.385 73 E HN 0.874 nan 8.360 nan 0.000 0.442 74 G N 0.000 108.808 108.800 0.013 0.000 0.000 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 74 G CA 0.000 45.104 45.100 0.006 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000