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_E 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 0.000 174.698 174.600 0.163 0.000 0.000 7 S CA 0.000 58.270 58.200 0.116 0.000 0.000 7 S CB 0.000 63.254 63.200 0.089 0.000 0.000 8 D N 1.363 121.862 120.400 0.164 0.000 2.294 8 D HA 0.695 5.336 4.640 0.001 0.000 0.250 8 D C -0.293 176.170 176.300 0.271 0.000 1.058 8 D CA -0.125 53.951 54.000 0.128 0.000 0.950 8 D CB 0.869 41.668 40.800 -0.003 0.000 1.158 8 D HN 0.231 nan 8.370 nan 0.000 0.453 9 F N -0.206 119.805 119.950 0.101 0.000 2.629 9 F HA 0.657 5.184 4.527 0.001 0.000 0.316 9 F C -1.092 174.710 175.800 0.003 0.000 1.081 9 F CA -1.225 56.794 58.000 0.032 0.000 0.954 9 F CB 0.778 39.775 39.000 -0.005 0.000 1.337 9 F HN 0.091 nan 8.300 nan 0.000 0.474 10 V N -0.042 119.984 119.914 0.186 0.000 2.823 10 V HA 0.862 4.982 4.120 0.001 0.000 0.312 10 V C -1.421 174.789 176.094 0.194 0.000 1.072 10 V CA -1.014 61.340 62.300 0.090 0.000 0.937 10 V CB 1.325 33.143 31.823 -0.008 0.000 1.013 10 V HN 0.873 nan 8.190 nan 0.000 0.430 11 V N 5.446 125.443 119.914 0.139 0.000 2.370 11 V HA 0.563 4.683 4.120 0.001 0.000 0.283 11 V C -0.168 175.949 176.094 0.038 0.000 1.023 11 V CA -0.226 62.143 62.300 0.115 0.000 0.857 11 V CB 1.237 33.142 31.823 0.138 0.000 0.985 11 V HN 0.807 nan 8.190 nan 0.000 0.443 12 I N 5.092 125.684 120.570 0.037 0.000 2.439 12 I HA 0.477 4.647 4.170 0.001 0.000 0.285 12 I C -0.235 175.914 176.117 0.053 0.000 1.021 12 I CA -0.500 60.817 61.300 0.028 0.000 1.091 12 I CB 1.757 39.764 38.000 0.011 0.000 1.242 12 I HN 0.473 nan 8.210 nan 0.000 0.439 13 K N 5.478 125.934 120.400 0.093 0.000 2.307 13 K HA 0.729 5.050 4.320 0.001 0.000 0.263 13 K C -0.540 176.114 176.600 0.090 0.000 0.973 13 K CA -0.530 55.819 56.287 0.103 0.000 0.846 13 K CB 1.650 34.246 32.500 0.160 0.000 1.100 13 K HN 0.726 nan 8.250 nan 0.000 0.438 14 A N 5.210 128.063 122.820 0.054 0.000 2.409 14 A HA 0.243 4.564 4.320 0.001 0.000 0.267 14 A C 0.590 178.197 177.584 0.039 0.000 1.127 14 A CA -0.335 51.727 52.037 0.041 0.000 0.795 14 A CB 0.073 19.087 19.000 0.023 0.000 1.061 14 A HN 0.935 nan 8.150 nan 0.000 0.502 15 L N 1.409 122.656 121.223 0.041 0.000 2.585 15 L HA 0.181 4.522 4.340 0.001 0.000 0.226 15 L C 1.011 177.891 176.870 0.016 0.000 1.113 15 L CA 0.373 55.230 54.840 0.029 0.000 0.876 15 L CB -0.235 41.846 42.059 0.037 0.000 1.072 15 L HN 0.951 nan 8.230 nan 0.000 0.468 16 E N -2.094 118.115 120.200 0.015 0.000 2.456 16 E HA 0.300 4.650 4.350 0.001 0.000 0.276 16 E C -1.346 175.258 176.600 0.006 0.000 0.981 16 E CA -0.991 55.414 56.400 0.009 0.000 0.814 16 E CB 1.224 30.929 29.700 0.009 0.000 1.382 16 E HN -0.216 nan 8.360 nan 0.000 0.459 17 D N -0.337 120.065 120.400 0.003 0.000 2.344 17 D HA 0.317 4.957 4.640 0.001 0.000 0.244 17 D C 0.670 176.969 176.300 -0.002 0.000 1.134 17 D CA 1.271 55.271 54.000 -0.000 0.000 0.930 17 D CB 1.107 41.905 40.800 -0.002 0.000 1.175 17 D HN 0.828 nan 8.370 nan 0.000 0.437 18 G N 0.285 109.082 108.800 -0.005 0.000 2.246 18 G HA2 -0.222 3.739 3.960 0.001 0.000 0.273 18 G HA3 -0.222 3.739 3.960 0.001 0.000 0.273 18 G C 0.219 175.115 174.900 -0.007 0.000 1.055 18 G CA 0.046 45.141 45.100 -0.008 0.000 0.851 18 G HN 0.398 nan 8.290 nan 0.000 0.500 19 V N 0.211 120.122 119.914 -0.004 0.000 2.686 19 V HA 0.394 4.514 4.120 0.001 0.000 0.295 19 V C 0.577 176.664 176.094 -0.011 0.000 1.055 19 V CA -0.427 61.872 62.300 -0.002 0.000 1.050 19 V CB 1.622 33.448 31.823 0.005 0.000 0.984 19 V HN 0.428 nan 8.190 nan 0.000 0.482 20 N N 2.989 121.682 118.700 -0.011 0.000 2.443 20 N HA 0.417 5.158 4.740 0.001 0.000 0.269 20 N C -1.037 174.461 175.510 -0.021 0.000 0.985 20 N CA -0.291 52.745 53.050 -0.022 0.000 0.921 20 N CB 1.816 40.291 38.487 -0.019 0.000 1.195 20 N HN 0.364 nan 8.380 nan 0.000 0.492 21 V N 5.283 125.175 119.914 -0.037 0.000 2.294 21 V HA 0.428 4.548 4.120 0.001 0.000 0.272 21 V C 0.222 176.288 176.094 -0.046 0.000 1.027 21 V CA -0.569 61.710 62.300 -0.035 0.000 0.823 21 V CB 0.128 31.928 31.823 -0.040 0.000 1.030 21 V HN 0.502 nan 8.190 nan 0.000 0.457 22 I N 4.069 124.632 120.570 -0.012 0.000 2.321 22 I HA 0.558 4.729 4.170 0.001 0.000 0.291 22 I C 0.983 177.128 176.117 0.046 0.000 0.998 22 I CA -0.155 61.153 61.300 0.013 0.000 1.227 22 I CB 1.517 39.542 38.000 0.041 0.000 1.368 22 I HN 0.620 nan 8.210 nan 0.000 0.466 23 G N 6.707 115.556 108.800 0.081 0.000 2.338 23 G HA2 0.617 4.578 3.960 0.001 0.000 0.298 23 G HA3 0.617 4.578 3.960 0.001 0.000 0.298 23 G C -0.874 174.119 174.900 0.154 0.000 1.140 23 G CA -0.261 44.912 45.100 0.122 0.000 0.860 23 G HN 0.245 nan 8.290 nan 0.000 0.470 24 L N 1.041 122.347 121.223 0.138 0.000 2.319 24 L HA 0.749 5.089 4.340 0.001 0.000 0.267 24 L C 0.936 177.870 176.870 0.107 0.000 1.011 24 L CA -0.675 54.239 54.840 0.124 0.000 0.818 24 L CB 2.203 44.321 42.059 0.097 0.000 1.316 24 L HN 0.780 nan 8.230 nan 0.000 0.432 33 H N -0.336 118.859 119.070 0.208 0.000 2.366 33 H HA 0.165 4.721 4.556 0.001 0.000 0.330 33 H C 0.370 175.817 175.328 0.198 0.000 1.142 33 H CA 1.656 57.828 56.048 0.205 0.000 1.655 33 H CB -0.177 29.664 29.762 0.131 0.000 1.519 33 H HN 0.362 nan 8.280 nan 0.000 0.609 34 H N 0.766 119.961 119.070 0.207 0.000 3.086 34 H HA 0.209 4.765 4.556 0.001 0.000 0.265 34 H C -0.423 174.950 175.328 0.076 0.000 1.092 34 H CA -0.362 55.753 56.048 0.112 0.000 1.487 34 H CB 0.071 29.876 29.762 0.072 0.000 1.514 34 H HN 0.166 nan 8.280 nan 0.000 0.497 35 S N 3.946 119.515 115.700 -0.219 0.000 2.617 35 S HA 0.438 4.909 4.470 0.001 0.000 0.283 35 S C -0.547 173.810 174.600 -0.405 0.000 1.189 35 S CA -0.756 57.306 58.200 -0.230 0.000 1.036 35 S CB 1.056 64.197 63.200 -0.098 0.000 1.014 35 S HN 0.761 nan 8.310 nan 0.000 0.522 36 E N 1.185 121.233 120.200 -0.253 0.000 2.317 36 E HA 0.313 4.663 4.350 0.001 0.000 0.270 36 E C -1.394 175.146 176.600 -0.100 0.000 0.899 36 E CA -0.393 55.886 56.400 -0.201 0.000 0.814 36 E CB 1.258 30.839 29.700 -0.197 0.000 1.296 36 E HN 0.404 nan 8.360 nan 0.000 0.404 37 K N 3.167 123.524 120.400 -0.072 0.000 2.270 37 K HA 0.531 4.851 4.320 0.001 0.000 0.276 37 K C -0.306 176.277 176.600 -0.030 0.000 1.023 37 K CA -0.383 55.878 56.287 -0.043 0.000 0.955 37 K CB 0.575 33.054 32.500 -0.035 0.000 0.975 37 K HN 0.521 nan 8.250 nan 0.000 0.471 38 L N 2.074 123.285 121.223 -0.020 0.000 2.386 38 L HA 0.488 4.829 4.340 0.001 0.000 0.271 38 L C -0.719 176.147 176.870 -0.005 0.000 0.993 38 L CA -0.886 53.947 54.840 -0.010 0.000 0.819 38 L CB 2.412 44.468 42.059 -0.005 0.000 1.294 38 L HN 0.658 nan 8.230 nan 0.000 0.414 39 D N 1.849 122.248 120.400 -0.003 0.000 2.228 39 D HA 0.162 4.803 4.640 0.001 0.000 0.247 39 D C -0.284 176.018 176.300 0.003 0.000 0.995 39 D CA -0.530 53.470 54.000 -0.001 0.000 0.903 39 D CB 1.884 42.682 40.800 -0.003 0.000 1.205 39 D HN 0.258 nan 8.370 nan 0.000 0.459 40 K N 0.445 120.847 120.400 0.004 0.000 2.441 40 K HA 0.061 4.381 4.320 0.001 0.000 0.273 40 K C 0.851 177.454 176.600 0.006 0.000 1.090 40 K CA 1.099 57.390 56.287 0.006 0.000 1.158 40 K CB -0.355 32.147 32.500 0.003 0.000 0.847 40 K HN 0.640 nan 8.250 nan 0.000 0.483 41 G N 2.871 111.678 108.800 0.011 0.000 2.213 41 G HA2 -0.255 3.706 3.960 0.001 0.000 0.236 41 G HA3 -0.255 3.706 3.960 0.001 0.000 0.236 41 G C -0.185 174.723 174.900 0.013 0.000 0.991 41 G CA 0.160 45.266 45.100 0.010 0.000 0.629 41 G HN 0.679 nan 8.290 nan 0.000 0.517 42 E N -0.166 120.042 120.200 0.012 0.000 2.366 42 E HA 0.522 4.872 4.350 0.001 0.000 0.266 42 E C -0.192 176.419 176.600 0.018 0.000 1.051 42 E CA -0.262 56.144 56.400 0.011 0.000 0.884 42 E CB 1.868 31.571 29.700 0.005 0.000 1.006 42 E HN 0.126 nan 8.360 nan 0.000 0.417 43 V N 3.577 123.500 119.914 0.015 0.000 2.540 43 V HA 0.326 4.446 4.120 0.001 0.000 0.302 43 V C -0.891 175.208 176.094 0.008 0.000 1.035 43 V CA -0.799 61.514 62.300 0.022 0.000 0.873 43 V CB 1.617 33.457 31.823 0.028 0.000 0.992 43 V HN 0.421 nan 8.190 nan 0.000 0.428 44 L N 6.155 127.384 121.223 0.010 0.000 2.341 44 L HA 0.655 4.996 4.340 0.001 0.000 0.278 44 L C -0.721 176.149 176.870 -0.000 0.000 1.005 44 L CA -0.168 54.670 54.840 -0.003 0.000 0.818 44 L CB 1.677 43.733 42.059 -0.006 0.000 1.259 44 L HN 0.462 nan 8.230 nan 0.000 0.418 45 I N 5.076 125.631 120.570 -0.024 0.000 2.371 45 I HA 0.510 4.680 4.170 0.001 0.000 0.282 45 I C 0.091 176.187 176.117 -0.035 0.000 1.031 45 I CA -0.546 60.734 61.300 -0.035 0.000 1.180 45 I CB 0.695 38.603 38.000 -0.153 0.000 1.336 45 I HN 0.687 nan 8.210 nan 0.000 0.467 46 A N 6.475 129.296 122.820 0.002 0.000 2.276 46 A HA 0.564 4.884 4.320 0.001 0.000 0.316 46 A C -0.135 177.426 177.584 -0.038 0.000 1.229 46 A CA -0.496 51.511 52.037 -0.050 0.000 0.851 46 A CB 1.310 20.247 19.000 -0.105 0.000 1.165 46 A HN 0.756 nan 8.150 nan 0.000 0.513 47 Q N 1.437 121.212 119.800 -0.042 0.000 2.226 47 Q HA 0.556 4.897 4.340 0.001 0.000 0.256 47 Q C -1.529 174.420 176.000 -0.086 0.000 0.962 47 Q CA -0.607 55.212 55.803 0.025 0.000 0.887 47 Q CB 0.993 29.779 28.738 0.080 0.000 1.282 47 Q HN 0.621 nan 8.270 nan 0.000 0.449 48 F N 1.675 121.673 119.950 0.080 0.000 2.467 48 F HA 0.144 4.671 4.527 0.001 0.000 0.362 48 F C 1.109 176.943 175.800 0.057 0.000 1.090 48 F CA 0.105 58.141 58.000 0.059 0.000 1.202 48 F CB 1.087 40.112 39.000 0.041 0.000 1.113 48 F HN 0.481 nan 8.300 nan 0.000 0.541 49 T N -0.695 113.998 114.554 0.232 0.000 2.893 49 T HA 0.281 4.631 4.350 0.001 0.000 0.279 49 T C 1.122 175.937 174.700 0.191 0.000 0.991 49 T CA -0.248 61.959 62.100 0.179 0.000 0.950 49 T CB 1.156 70.106 68.868 0.137 0.000 1.223 49 T HN 0.691 nan 8.240 nan 0.000 0.585 50 E N -0.098 120.201 120.200 0.164 0.000 2.072 50 E HA -0.196 4.155 4.350 0.001 0.000 0.190 50 E C 1.770 178.413 176.600 0.071 0.000 0.982 50 E CA 1.213 57.668 56.400 0.091 0.000 0.803 50 E CB -0.786 28.935 29.700 0.035 0.000 0.755 50 E HN 0.804 nan 8.360 nan 0.000 0.453 51 H N 0.573 119.659 119.070 0.027 0.000 2.426 51 H HA -0.003 4.554 4.556 0.001 0.000 0.298 51 H C 0.187 175.538 175.328 0.039 0.000 1.107 51 H CA 1.654 57.709 56.048 0.012 0.000 1.298 51 H CB -0.035 29.722 29.762 -0.009 0.000 1.377 51 H HN 0.065 nan 8.280 nan 0.000 0.519 52 T N -0.074 114.605 114.554 0.207 0.000 2.893 52 T HA 0.160 4.510 4.350 0.001 0.000 0.324 52 T C 1.005 175.872 174.700 0.278 0.000 1.082 52 T CA -0.012 62.213 62.100 0.208 0.000 0.983 52 T CB 1.121 70.092 68.868 0.171 0.000 1.005 52 T HN 0.392 nan 8.240 nan 0.000 0.475 53 S N 2.465 118.282 115.700 0.195 0.000 2.362 53 S HA 0.359 4.829 4.470 0.001 0.000 0.221 53 S C 1.008 175.754 174.600 0.245 0.000 1.032 53 S CA 0.010 58.303 58.200 0.155 0.000 0.973 53 S CB 0.154 63.394 63.200 0.067 0.000 0.849 53 S HN 0.744 nan 8.310 nan 0.000 0.465 54 A N 0.334 123.310 122.820 0.259 0.000 2.454 54 A HA 0.818 5.138 4.320 0.001 0.000 0.302 54 A C -1.092 176.635 177.584 0.237 0.000 1.079 54 A CA -0.896 51.312 52.037 0.285 0.000 0.731 54 A CB 1.116 20.206 19.000 0.150 0.000 1.299 54 A HN 0.409 nan 8.150 nan 0.000 0.413 55 I N 1.214 121.908 120.570 0.207 0.000 2.466 55 I HA 0.374 4.545 4.170 0.001 0.000 0.289 55 I C -0.162 175.998 176.117 0.071 0.000 1.026 55 I CA -0.373 60.971 61.300 0.073 0.000 1.078 55 I CB 2.062 40.024 38.000 -0.065 0.000 1.249 55 I HN 0.606 nan 8.210 nan 0.000 0.429 56 K N 5.490 125.921 120.400 0.052 0.000 2.182 56 K HA 0.708 5.028 4.320 0.001 0.000 0.262 56 K C -1.415 175.201 176.600 0.026 0.000 0.957 56 K CA -0.582 55.732 56.287 0.046 0.000 0.842 56 K CB 2.061 34.592 32.500 0.052 0.000 1.099 56 K HN 0.357 nan 8.250 nan 0.000 0.438 57 V N 4.822 124.750 119.914 0.023 0.000 2.378 57 V HA 0.395 4.516 4.120 0.001 0.000 0.288 57 V C -0.294 175.810 176.094 0.017 0.000 1.016 57 V CA -0.815 61.494 62.300 0.014 0.000 0.840 57 V CB 1.311 33.141 31.823 0.011 0.000 0.994 57 V HN 0.698 nan 8.190 nan 0.000 0.431 58 R N 3.129 123.637 120.500 0.012 0.000 2.343 58 R HA 0.720 5.060 4.340 0.001 0.000 0.320 58 R C 0.175 176.481 176.300 0.010 0.000 0.956 58 R CA 0.419 56.526 56.100 0.012 0.000 0.836 58 R CB 1.570 31.876 30.300 0.010 0.000 1.151 58 R HN 1.085 nan 8.270 nan 0.000 0.450 59 G N 2.608 111.416 108.800 0.013 0.000 2.355 59 G HA2 -0.115 3.846 3.960 0.001 0.000 0.619 59 G HA3 -0.115 3.846 3.960 0.001 0.000 0.619 59 G C -1.574 173.338 174.900 0.021 0.000 1.337 59 G CA -0.995 44.113 45.100 0.014 0.000 0.993 59 G HN 0.334 nan 8.290 nan 0.000 0.599 60 K N 0.686 121.100 120.400 0.023 0.000 2.310 60 K HA 0.662 4.982 4.320 0.001 0.000 0.290 60 K C 0.271 176.898 176.600 0.046 0.000 1.077 60 K CA 0.627 56.934 56.287 0.033 0.000 0.922 60 K CB 0.711 33.228 32.500 0.028 0.000 1.057 60 K HN 1.309 nan 8.250 nan 0.000 0.479 61 A N 3.694 126.551 122.820 0.063 0.000 2.587 61 A HA 0.465 4.785 4.320 0.001 0.000 0.293 61 A C -1.953 175.718 177.584 0.145 0.000 1.087 61 A CA -0.750 51.339 52.037 0.087 0.000 0.692 61 A CB 1.085 20.118 19.000 0.056 0.000 1.291 61 A HN 0.560 nan 8.150 nan 0.000 0.407 62 Y N 1.213 121.521 120.300 0.013 0.000 2.331 62 Y HA 0.714 5.264 4.550 0.000 0.000 0.338 62 Y C -0.735 175.177 175.900 0.021 0.000 0.992 62 Y CA -0.863 57.247 58.100 0.017 0.000 1.121 62 Y CB 0.880 39.350 38.460 0.016 0.000 1.184 62 Y HN 0.516 nan 8.280 nan 0.000 0.469 63 I N 6.216 126.571 120.570 -0.358 0.000 2.465 63 I HA 0.362 4.533 4.170 0.001 0.000 0.291 63 I C -0.957 174.930 176.117 -0.383 0.000 1.014 63 I CA -0.808 60.335 61.300 -0.261 0.000 1.093 63 I CB 1.942 39.868 38.000 -0.123 0.000 1.267 63 I HN 0.490 nan 8.210 nan 0.000 0.431 64 Q N 4.804 124.460 119.800 -0.240 0.000 2.316 64 Q HA 0.589 4.929 4.340 0.001 0.000 0.264 64 Q C -0.605 175.319 176.000 -0.127 0.000 0.987 64 Q CA -0.788 54.902 55.803 -0.187 0.000 0.852 64 Q CB 2.636 31.312 28.738 -0.103 0.000 1.287 64 Q HN 0.765 nan 8.270 nan 0.000 0.448 65 T N -2.299 112.170 114.554 -0.141 0.000 2.887 65 T HA 0.353 4.704 4.350 0.001 0.000 0.292 65 T C 0.661 175.220 174.700 -0.236 0.000 1.087 65 T CA -0.999 60.983 62.100 -0.197 0.000 1.009 65 T CB 1.653 70.418 68.868 -0.172 0.000 1.203 65 T HN 0.705 nan 8.240 nan 0.000 0.518 66 R N -0.350 119.932 120.500 -0.363 0.000 2.185 66 R HA -0.184 4.156 4.340 0.001 0.000 0.247 66 R C 0.881 177.081 176.300 -0.166 0.000 1.159 66 R CA 1.675 57.584 56.100 -0.317 0.000 0.988 66 R CB -0.419 29.646 30.300 -0.391 0.000 0.871 66 R HN 0.681 nan 8.270 nan 0.000 0.458 67 H N -0.893 118.135 119.070 -0.070 0.000 2.519 67 H HA 0.335 4.892 4.556 0.001 0.000 0.289 67 H C 0.865 176.165 175.328 -0.046 0.000 1.040 67 H CA 0.619 56.637 56.048 -0.050 0.000 1.165 67 H CB 0.295 30.032 29.762 -0.042 0.000 1.462 67 H HN 0.495 nan 8.280 nan 0.000 0.555 68 G N 0.173 108.991 108.800 0.030 0.000 2.466 68 G HA2 -0.152 3.808 3.960 0.001 0.000 0.316 68 G HA3 -0.152 3.808 3.960 0.001 0.000 0.316 68 G C -0.410 174.460 174.900 -0.049 0.000 1.270 68 G CA -0.435 44.666 45.100 0.002 0.000 0.982 68 G HN 0.469 nan 8.290 nan 0.000 0.506 69 V N -1.220 118.658 119.914 -0.060 0.000 2.973 69 V HA 0.943 5.063 4.120 0.001 0.000 0.314 69 V C 0.433 176.457 176.094 -0.117 0.000 1.066 69 V CA -0.122 62.077 62.300 -0.169 0.000 1.021 69 V CB 1.575 33.251 31.823 -0.245 0.000 1.076 69 V HN 1.891 nan 8.190 nan 0.000 0.462 70 I N 0.860 121.320 120.570 -0.184 0.000 2.882 70 I HA 0.521 4.692 4.170 0.001 0.000 0.298 70 I C -1.185 174.889 176.117 -0.072 0.000 1.462 70 I CA -0.425 60.830 61.300 -0.076 0.000 1.000 70 I CB 2.208 40.185 38.000 -0.037 0.000 1.340 70 I HN 1.029 nan 8.210 nan 0.000 0.462 71 E N 3.915 124.128 120.200 0.022 0.000 2.176 71 E HA 0.496 4.846 4.350 0.001 0.000 0.267 71 E C -1.185 175.444 176.600 0.047 0.000 0.893 71 E CA -0.644 55.802 56.400 0.076 0.000 0.761 71 E CB 1.460 31.235 29.700 0.125 0.000 1.133 71 E HN 0.547 nan 8.360 nan 0.000 0.409 72 S N 3.546 119.273 115.700 0.045 0.000 2.499 72 S HA 0.304 4.775 4.470 0.001 0.000 0.279 72 S C -0.231 174.392 174.600 0.039 0.000 1.219 72 S CA -0.770 57.451 58.200 0.035 0.000 1.062 72 S CB 1.188 64.404 63.200 0.028 0.000 0.978 72 S HN 0.542 nan 8.310 nan 0.000 0.489 73 E N 2.829 123.048 120.200 0.031 0.000 2.546 73 E HA 0.341 4.691 4.350 0.001 0.000 0.227 73 E C 0.645 177.258 176.600 0.022 0.000 1.009 73 E CA -0.664 55.753 56.400 0.028 0.000 0.813 73 E CB 0.941 30.657 29.700 0.027 0.000 1.269 73 E HN 0.824 nan 8.360 nan 0.000 0.432 74 G N 1.680 110.492 108.800 0.020 0.000 3.226 74 G HA2 0.397 4.358 3.960 0.001 0.000 0.190 74 G HA3 0.397 4.358 3.960 0.001 0.000 0.190 74 G C 0.323 175.230 174.900 0.012 0.000 1.988 74 G CA 0.263 45.372 45.100 0.016 0.000 0.859 74 G HN 0.425 nan 8.290 nan 0.000 0.631 75 K N 0.000 120.405 120.400 0.009 0.000 2.780 75 K HA 0.000 4.321 4.320 0.001 0.000 0.191 75 K CA 0.000 56.290 56.287 0.005 0.000 0.838 75 K CB 0.000 32.502 32.500 0.002 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543