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_S DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT RXXXXXXHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.562 175.510 0.086 0.000 0.000 6 N CA 0.000 53.073 53.050 0.039 0.000 0.000 6 N CB 0.000 38.513 38.487 0.044 0.000 0.000 7 S N -0.365 115.382 115.700 0.078 0.000 2.574 7 S HA 0.125 4.594 4.470 -0.002 0.000 0.242 7 S C 0.162 174.857 174.600 0.157 0.000 0.982 7 S CA -0.280 57.989 58.200 0.114 0.000 0.977 7 S CB 0.572 63.825 63.200 0.088 0.000 0.814 7 S HN 0.274 nan 8.310 nan 0.000 0.464 8 D N 1.345 121.840 120.400 0.159 0.000 2.294 8 D HA 0.545 5.184 4.640 -0.002 0.000 0.250 8 D C -0.414 176.044 176.300 0.265 0.000 1.058 8 D CA -0.377 53.695 54.000 0.120 0.000 0.950 8 D CB 0.968 41.763 40.800 -0.008 0.000 1.158 8 D HN 0.205 nan 8.370 nan 0.000 0.453 9 F N -0.261 119.748 119.950 0.098 0.000 2.629 9 F HA 0.652 5.178 4.527 -0.001 0.000 0.316 9 F C -1.094 174.706 175.800 -0.000 0.000 1.081 9 F CA -1.226 56.792 58.000 0.030 0.000 0.954 9 F CB 0.777 39.773 39.000 -0.006 0.000 1.337 9 F HN 0.081 nan 8.300 nan 0.000 0.474 10 V N 0.021 120.058 119.914 0.205 0.000 2.823 10 V HA 0.862 4.981 4.120 -0.002 0.000 0.312 10 V C -1.388 174.820 176.094 0.191 0.000 1.072 10 V CA -1.013 61.346 62.300 0.098 0.000 0.937 10 V CB 1.285 33.105 31.823 -0.006 0.000 1.013 10 V HN 0.872 nan 8.190 nan 0.000 0.430 11 V N 5.520 125.517 119.914 0.139 0.000 2.398 11 V HA 0.566 4.684 4.120 -0.002 0.000 0.286 11 V C -0.161 175.955 176.094 0.037 0.000 1.026 11 V CA -0.237 62.130 62.300 0.113 0.000 0.868 11 V CB 1.255 33.159 31.823 0.136 0.000 0.982 11 V HN 0.811 nan 8.190 nan 0.000 0.443 12 I N 5.057 125.648 120.570 0.036 0.000 2.439 12 I HA 0.479 4.647 4.170 -0.002 0.000 0.285 12 I C -0.255 175.894 176.117 0.053 0.000 1.021 12 I CA -0.511 60.806 61.300 0.028 0.000 1.091 12 I CB 1.766 39.772 38.000 0.009 0.000 1.242 12 I HN 0.480 nan 8.210 nan 0.000 0.439 13 K N 5.524 125.981 120.400 0.095 0.000 2.307 13 K HA 0.734 5.053 4.320 -0.002 0.000 0.263 13 K C -0.560 176.093 176.600 0.088 0.000 0.973 13 K CA -0.512 55.836 56.287 0.102 0.000 0.846 13 K CB 1.685 34.279 32.500 0.157 0.000 1.100 13 K HN 0.729 nan 8.250 nan 0.000 0.438 14 A N 5.154 128.005 122.820 0.052 0.000 2.409 14 A HA 0.255 4.574 4.320 -0.002 0.000 0.267 14 A C 0.575 178.180 177.584 0.035 0.000 1.127 14 A CA -0.347 51.712 52.037 0.038 0.000 0.795 14 A CB 0.115 19.126 19.000 0.020 0.000 1.061 14 A HN 0.936 nan 8.150 nan 0.000 0.502 15 L N 1.295 122.539 121.223 0.036 0.000 2.616 15 L HA 0.192 4.530 4.340 -0.002 0.000 0.229 15 L C 1.031 177.909 176.870 0.013 0.000 1.110 15 L CA 0.357 55.211 54.840 0.024 0.000 0.884 15 L CB -0.160 41.919 42.059 0.032 0.000 1.115 15 L HN 0.954 nan 8.230 nan 0.000 0.481 16 E N -1.931 118.277 120.200 0.013 0.000 2.450 16 E HA 0.303 4.652 4.350 -0.002 0.000 0.272 16 E C -1.326 175.277 176.600 0.005 0.000 0.967 16 E CA -0.984 55.420 56.400 0.007 0.000 0.818 16 E CB 1.228 30.933 29.700 0.007 0.000 1.401 16 E HN -0.216 nan 8.360 nan 0.000 0.450 17 D N -0.396 120.005 120.400 0.002 0.000 2.344 17 D HA 0.320 4.958 4.640 -0.002 0.000 0.244 17 D C 0.651 176.950 176.300 -0.002 0.000 1.134 17 D CA 1.219 55.219 54.000 -0.001 0.000 0.930 17 D CB 1.112 41.911 40.800 -0.002 0.000 1.175 17 D HN 0.824 nan 8.370 nan 0.000 0.437 18 G N 0.282 109.079 108.800 -0.005 0.000 2.246 18 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.273 18 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.273 18 G C 0.217 175.113 174.900 -0.008 0.000 1.055 18 G CA 0.045 45.141 45.100 -0.008 0.000 0.851 18 G HN 0.401 nan 8.290 nan 0.000 0.500 19 V N 0.228 120.138 119.914 -0.006 0.000 2.686 19 V HA 0.382 4.501 4.120 -0.002 0.000 0.295 19 V C 0.583 176.668 176.094 -0.015 0.000 1.055 19 V CA -0.426 61.871 62.300 -0.005 0.000 1.050 19 V CB 1.606 33.431 31.823 0.002 0.000 0.984 19 V HN 0.425 nan 8.190 nan 0.000 0.482 20 N N 3.037 121.727 118.700 -0.017 0.000 2.443 20 N HA 0.413 5.152 4.740 -0.002 0.000 0.269 20 N C -1.025 174.466 175.510 -0.032 0.000 0.985 20 N CA -0.292 52.740 53.050 -0.030 0.000 0.921 20 N CB 1.814 40.284 38.487 -0.027 0.000 1.195 20 N HN 0.368 nan 8.380 nan 0.000 0.492 21 V N 5.319 125.204 119.914 -0.048 0.000 2.294 21 V HA 0.423 4.542 4.120 -0.002 0.000 0.272 21 V C 0.242 176.300 176.094 -0.061 0.000 1.027 21 V CA -0.574 61.698 62.300 -0.047 0.000 0.823 21 V CB 0.106 31.901 31.823 -0.048 0.000 1.030 21 V HN 0.498 nan 8.190 nan 0.000 0.457 22 I N 4.022 124.572 120.570 -0.032 0.000 2.321 22 I HA 0.548 4.717 4.170 -0.002 0.000 0.291 22 I C 1.003 177.135 176.117 0.024 0.000 0.998 22 I CA -0.157 61.133 61.300 -0.017 0.000 1.227 22 I CB 1.483 39.480 38.000 -0.004 0.000 1.368 22 I HN 0.617 nan 8.210 nan 0.000 0.466 23 G N 6.815 115.653 108.800 0.063 0.000 2.338 23 G HA2 0.594 4.553 3.960 -0.002 0.000 0.298 23 G HA3 0.594 4.553 3.960 -0.002 0.000 0.298 23 G C -0.889 174.108 174.900 0.162 0.000 1.140 23 G CA -0.328 44.842 45.100 0.117 0.000 0.860 23 G HN 0.251 nan 8.290 nan 0.000 0.470 24 L N 1.755 123.074 121.223 0.160 0.000 2.329 24 L HA 0.606 4.945 4.340 -0.002 0.000 0.279 24 L C 0.595 177.574 176.870 0.182 0.000 1.014 24 L CA -0.814 54.137 54.840 0.185 0.000 0.814 24 L CB 2.096 44.240 42.059 0.142 0.000 1.257 24 L HN 0.637 nan 8.230 nan 0.000 0.424 25 T N 0.550 115.227 114.554 0.205 0.000 2.833 25 T HA 0.738 5.087 4.350 -0.002 0.000 0.297 25 T C 0.224 174.964 174.700 0.066 0.000 1.015 25 T CA -0.833 61.322 62.100 0.091 0.000 0.963 25 T CB 1.330 70.160 68.868 -0.064 0.000 0.955 25 T HN 0.440 nan 8.240 nan 0.000 0.449 34 H N 1.908 121.083 119.070 0.175 0.000 3.248 34 H HA 0.263 4.818 4.556 -0.002 0.000 0.258 34 H C -0.203 175.151 175.328 0.043 0.000 0.923 34 H CA 0.602 56.697 56.048 0.077 0.000 1.416 34 H CB 0.121 29.910 29.762 0.044 0.000 1.523 34 H HN 0.305 nan 8.280 nan 0.000 0.528 35 S N 3.851 119.403 115.700 -0.247 0.000 2.617 35 S HA 0.431 4.900 4.470 -0.002 0.000 0.283 35 S C -0.521 173.830 174.600 -0.415 0.000 1.189 35 S CA -0.779 57.269 58.200 -0.253 0.000 1.036 35 S CB 1.111 64.240 63.200 -0.119 0.000 1.014 35 S HN 0.762 nan 8.310 nan 0.000 0.522 36 E N 0.926 120.970 120.200 -0.260 0.000 2.334 36 E HA 0.470 4.819 4.350 -0.002 0.000 0.280 36 E C -0.662 175.874 176.600 -0.105 0.000 0.899 36 E CA -0.304 55.971 56.400 -0.207 0.000 0.813 36 E CB 1.058 30.635 29.700 -0.205 0.000 1.318 36 E HN 0.757 nan 8.360 nan 0.000 0.399 37 K N 3.309 123.664 120.400 -0.076 0.000 2.218 37 K HA 0.628 4.947 4.320 -0.002 0.000 0.276 37 K C -0.613 175.968 176.600 -0.033 0.000 1.022 37 K CA -0.148 56.111 56.287 -0.046 0.000 0.946 37 K CB 0.619 33.097 32.500 -0.035 0.000 1.000 37 K HN 0.515 nan 8.250 nan 0.000 0.468 38 L N 2.157 123.366 121.223 -0.023 0.000 2.386 38 L HA 0.419 4.757 4.340 -0.002 0.000 0.271 38 L C -0.962 175.904 176.870 -0.007 0.000 0.993 38 L CA -1.058 53.774 54.840 -0.013 0.000 0.819 38 L CB 2.485 44.539 42.059 -0.008 0.000 1.294 38 L HN 0.788 nan 8.230 nan 0.000 0.414 39 D N 2.289 122.686 120.400 -0.005 0.000 2.217 39 D HA 0.163 4.802 4.640 -0.002 0.000 0.248 39 D C -0.300 176.001 176.300 0.002 0.000 1.008 39 D CA -0.534 53.464 54.000 -0.002 0.000 0.914 39 D CB 1.700 42.498 40.800 -0.004 0.000 1.182 39 D HN 0.226 nan 8.370 nan 0.000 0.451 40 K N 0.525 120.927 120.400 0.002 0.000 2.401 40 K HA 0.018 4.337 4.320 -0.002 0.000 0.267 40 K C 0.835 177.438 176.600 0.004 0.000 1.140 40 K CA 1.116 57.405 56.287 0.004 0.000 1.199 40 K CB -0.407 32.094 32.500 0.001 0.000 0.822 40 K HN 0.714 nan 8.250 nan 0.000 0.488 41 G N 3.060 111.865 108.800 0.008 0.000 2.194 41 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.236 41 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.236 41 G C -0.115 174.791 174.900 0.011 0.000 0.987 41 G CA 0.058 45.163 45.100 0.008 0.000 0.635 41 G HN 0.659 nan 8.290 nan 0.000 0.520 42 E N -0.226 119.980 120.200 0.010 0.000 2.373 42 E HA 0.520 4.869 4.350 -0.002 0.000 0.263 42 E C -0.203 176.407 176.600 0.016 0.000 1.073 42 E CA -0.264 56.141 56.400 0.008 0.000 0.894 42 E CB 1.853 31.554 29.700 0.003 0.000 1.008 42 E HN 0.121 nan 8.360 nan 0.000 0.420 43 V N 3.602 123.523 119.914 0.013 0.000 2.540 43 V HA 0.296 4.415 4.120 -0.002 0.000 0.302 43 V C -0.899 175.198 176.094 0.005 0.000 1.035 43 V CA -0.787 61.525 62.300 0.019 0.000 0.873 43 V CB 1.578 33.416 31.823 0.025 0.000 0.992 43 V HN 0.423 nan 8.190 nan 0.000 0.428 44 L N 6.335 127.561 121.223 0.006 0.000 2.322 44 L HA 0.642 4.981 4.340 -0.002 0.000 0.281 44 L C -0.617 176.250 176.870 -0.006 0.000 1.014 44 L CA -0.152 54.684 54.840 -0.007 0.000 0.815 44 L CB 1.576 43.629 42.059 -0.011 0.000 1.247 44 L HN 0.458 nan 8.230 nan 0.000 0.421 45 I N 5.158 125.709 120.570 -0.031 0.000 2.337 45 I HA 0.495 4.664 4.170 -0.002 0.000 0.285 45 I C 0.140 176.231 176.117 -0.044 0.000 1.041 45 I CA -0.524 60.749 61.300 -0.045 0.000 1.199 45 I CB 0.633 38.535 38.000 -0.164 0.000 1.370 45 I HN 0.679 nan 8.210 nan 0.000 0.470 46 A N 6.508 129.324 122.820 -0.006 0.000 2.292 46 A HA 0.564 4.883 4.320 -0.002 0.000 0.319 46 A C -0.146 177.413 177.584 -0.041 0.000 1.206 46 A CA -0.504 51.500 52.037 -0.055 0.000 0.835 46 A CB 1.322 20.254 19.000 -0.112 0.000 1.164 46 A HN 0.756 nan 8.150 nan 0.000 0.505 47 Q N 1.409 121.181 119.800 -0.047 0.000 2.266 47 Q HA 0.554 4.893 4.340 -0.002 0.000 0.261 47 Q C -1.549 174.400 176.000 -0.085 0.000 0.985 47 Q CA -0.611 55.206 55.803 0.023 0.000 0.873 47 Q CB 1.035 29.819 28.738 0.078 0.000 1.306 47 Q HN 0.624 nan 8.270 nan 0.000 0.447 48 F N 1.730 121.727 119.950 0.078 0.000 2.472 48 F HA 0.139 4.665 4.527 -0.002 0.000 0.364 48 F C 1.125 176.959 175.800 0.057 0.000 1.090 48 F CA 0.113 58.148 58.000 0.059 0.000 1.188 48 F CB 1.068 40.093 39.000 0.042 0.000 1.105 48 F HN 0.473 nan 8.300 nan 0.000 0.536 49 T N -0.616 114.075 114.554 0.227 0.000 2.880 49 T HA 0.273 4.622 4.350 -0.002 0.000 0.279 49 T C 1.139 175.952 174.700 0.190 0.000 0.990 49 T CA -0.241 61.965 62.100 0.176 0.000 0.938 49 T CB 1.145 70.093 68.868 0.132 0.000 1.206 49 T HN 0.696 nan 8.240 nan 0.000 0.573 50 E N -0.113 120.184 120.200 0.163 0.000 2.072 50 E HA -0.198 4.150 4.350 -0.002 0.000 0.191 50 E C 1.769 178.413 176.600 0.073 0.000 0.985 50 E CA 1.229 57.685 56.400 0.093 0.000 0.801 50 E CB -0.770 28.953 29.700 0.038 0.000 0.750 50 E HN 0.809 nan 8.360 nan 0.000 0.452 51 H N 0.576 119.661 119.070 0.025 0.000 2.426 51 H HA 0.002 4.556 4.556 -0.002 0.000 0.298 51 H C 0.204 175.554 175.328 0.036 0.000 1.107 51 H CA 1.657 57.709 56.048 0.006 0.000 1.298 51 H CB -0.039 29.710 29.762 -0.022 0.000 1.377 51 H HN 0.062 nan 8.280 nan 0.000 0.519 52 T N -0.076 114.603 114.554 0.208 0.000 2.874 52 T HA 0.165 4.514 4.350 -0.002 0.000 0.321 52 T C 0.996 175.867 174.700 0.285 0.000 1.075 52 T CA -0.019 62.207 62.100 0.210 0.000 0.966 52 T CB 1.147 70.117 68.868 0.169 0.000 1.001 52 T HN 0.391 nan 8.240 nan 0.000 0.476 53 S N 2.524 118.351 115.700 0.212 0.000 2.371 53 S HA 0.393 4.862 4.470 -0.002 0.000 0.221 53 S C 0.985 175.737 174.600 0.253 0.000 1.036 53 S CA -0.016 58.286 58.200 0.171 0.000 0.965 53 S CB 0.178 63.432 63.200 0.090 0.000 0.845 53 S HN 0.750 nan 8.310 nan 0.000 0.475 54 A N 0.309 123.293 122.820 0.274 0.000 2.469 54 A HA 0.818 5.137 4.320 -0.002 0.000 0.299 54 A C -1.166 176.565 177.584 0.245 0.000 1.098 54 A CA -0.892 51.324 52.037 0.298 0.000 0.737 54 A CB 1.130 20.228 19.000 0.163 0.000 1.312 54 A HN 0.398 nan 8.150 nan 0.000 0.414 55 I N 1.177 121.873 120.570 0.209 0.000 2.447 55 I HA 0.369 4.538 4.170 -0.002 0.000 0.287 55 I C -0.163 175.992 176.117 0.064 0.000 1.023 55 I CA -0.353 60.989 61.300 0.070 0.000 1.083 55 I CB 2.051 40.011 38.000 -0.067 0.000 1.245 55 I HN 0.618 nan 8.210 nan 0.000 0.434 56 K N 5.492 125.916 120.400 0.041 0.000 2.182 56 K HA 0.711 5.030 4.320 -0.002 0.000 0.262 56 K C -1.393 175.214 176.600 0.011 0.000 0.957 56 K CA -0.573 55.732 56.287 0.031 0.000 0.842 56 K CB 1.983 34.500 32.500 0.028 0.000 1.099 56 K HN 0.358 nan 8.250 nan 0.000 0.438 57 V N 4.835 124.755 119.914 0.011 0.000 2.378 57 V HA 0.394 4.513 4.120 -0.002 0.000 0.288 57 V C -0.346 175.752 176.094 0.006 0.000 1.016 57 V CA -0.803 61.499 62.300 0.004 0.000 0.840 57 V CB 1.334 33.160 31.823 0.005 0.000 0.994 57 V HN 0.710 nan 8.190 nan 0.000 0.431 58 R N 3.047 123.548 120.500 0.001 0.000 2.343 58 R HA 0.720 5.059 4.340 -0.002 0.000 0.320 58 R C 0.211 176.513 176.300 0.003 0.000 0.956 58 R CA 0.409 56.510 56.100 0.002 0.000 0.836 58 R CB 1.615 31.914 30.300 -0.002 0.000 1.151 58 R HN 1.093 nan 8.270 nan 0.000 0.450 59 G N 2.596 111.401 108.800 0.007 0.000 2.381 59 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.672 59 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.672 59 G C -1.552 173.358 174.900 0.018 0.000 1.324 59 G CA -1.043 44.062 45.100 0.010 0.000 0.975 59 G HN 0.367 nan 8.290 nan 0.000 0.593 60 K N 0.549 120.962 120.400 0.021 0.000 2.310 60 K HA 0.634 4.953 4.320 -0.002 0.000 0.290 60 K C 0.216 176.842 176.600 0.043 0.000 1.077 60 K CA 0.452 56.757 56.287 0.031 0.000 0.922 60 K CB 1.201 33.717 32.500 0.026 0.000 1.057 60 K HN 1.337 nan 8.250 nan 0.000 0.479 61 A N 3.296 126.152 122.820 0.061 0.000 2.587 61 A HA 0.446 4.765 4.320 -0.002 0.000 0.293 61 A C -2.021 175.650 177.584 0.144 0.000 1.087 61 A CA -0.782 51.306 52.037 0.085 0.000 0.692 61 A CB 1.125 20.158 19.000 0.055 0.000 1.291 61 A HN 0.604 nan 8.150 nan 0.000 0.407 62 Y N 1.247 121.554 120.300 0.011 0.000 2.331 62 Y HA 0.727 5.275 4.550 -0.002 0.000 0.338 62 Y C -0.771 175.140 175.900 0.019 0.000 0.992 62 Y CA -0.865 57.244 58.100 0.015 0.000 1.121 62 Y CB 0.907 39.376 38.460 0.014 0.000 1.184 62 Y HN 0.518 nan 8.280 nan 0.000 0.469 63 I N 6.265 126.630 120.570 -0.343 0.000 2.436 63 I HA 0.347 4.516 4.170 -0.002 0.000 0.289 63 I C -1.000 174.895 176.117 -0.370 0.000 1.010 63 I CA -0.786 60.362 61.300 -0.253 0.000 1.098 63 I CB 1.964 39.894 38.000 -0.116 0.000 1.266 63 I HN 0.490 nan 8.210 nan 0.000 0.434 64 Q N 4.940 124.595 119.800 -0.241 0.000 2.322 64 Q HA 0.570 4.909 4.340 -0.002 0.000 0.265 64 Q C -0.542 175.382 176.000 -0.127 0.000 0.985 64 Q CA -0.748 54.941 55.803 -0.190 0.000 0.849 64 Q CB 2.589 31.262 28.738 -0.108 0.000 1.274 64 Q HN 0.762 nan 8.270 nan 0.000 0.449 65 T N -2.163 112.305 114.554 -0.143 0.000 2.888 65 T HA 0.354 4.703 4.350 -0.002 0.000 0.288 65 T C 0.714 175.271 174.700 -0.237 0.000 1.063 65 T CA -0.977 61.004 62.100 -0.199 0.000 1.010 65 T CB 1.675 70.438 68.868 -0.176 0.000 1.214 65 T HN 0.693 nan 8.240 nan 0.000 0.533 66 R N -0.315 119.967 120.500 -0.363 0.000 2.154 66 R HA -0.197 4.142 4.340 -0.002 0.000 0.248 66 R C 1.100 177.299 176.300 -0.168 0.000 1.155 66 R CA 1.800 57.709 56.100 -0.318 0.000 0.979 66 R CB -0.467 29.597 30.300 -0.393 0.000 0.869 66 R HN 0.694 nan 8.270 nan 0.000 0.452 67 H N -0.934 118.092 119.070 -0.072 0.000 2.524 67 H HA 0.323 4.879 4.556 -0.001 0.000 0.280 67 H C 0.909 176.208 175.328 -0.048 0.000 1.018 67 H CA 0.690 56.707 56.048 -0.052 0.000 1.165 67 H CB 0.231 29.967 29.762 -0.043 0.000 1.411 67 H HN 0.504 nan 8.280 nan 0.000 0.569 68 G N 0.141 108.953 108.800 0.021 0.000 2.483 68 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.521 68 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.521 68 G C -0.415 174.452 174.900 -0.055 0.000 1.278 68 G CA -0.454 44.643 45.100 -0.004 0.000 0.965 68 G HN 0.461 nan 8.290 nan 0.000 0.504 69 V N -1.201 118.671 119.914 -0.070 0.000 2.863 69 V HA 0.929 5.048 4.120 -0.002 0.000 0.307 69 V C 0.459 176.480 176.094 -0.122 0.000 1.061 69 V CA -0.083 62.108 62.300 -0.180 0.000 1.024 69 V CB 1.516 33.188 31.823 -0.251 0.000 1.049 69 V HN 1.837 nan 8.190 nan 0.000 0.471 70 I N 1.138 121.598 120.570 -0.184 0.000 2.908 70 I HA 0.522 4.691 4.170 -0.002 0.000 0.300 70 I C -1.121 174.956 176.117 -0.066 0.000 1.385 70 I CA -0.423 60.833 61.300 -0.074 0.000 1.004 70 I CB 2.185 40.162 38.000 -0.038 0.000 1.309 70 I HN 1.030 nan 8.210 nan 0.000 0.449 71 E N 4.050 124.264 120.200 0.024 0.000 2.176 71 E HA 0.506 4.855 4.350 -0.002 0.000 0.267 71 E C -1.214 175.414 176.600 0.047 0.000 0.893 71 E CA -0.648 55.798 56.400 0.077 0.000 0.761 71 E CB 1.482 31.257 29.700 0.126 0.000 1.133 71 E HN 0.549 nan 8.360 nan 0.000 0.409 72 S N 3.391 119.118 115.700 0.045 0.000 2.499 72 S HA 0.318 4.787 4.470 -0.002 0.000 0.279 72 S C -0.236 174.385 174.600 0.036 0.000 1.219 72 S CA -0.785 57.434 58.200 0.033 0.000 1.062 72 S CB 1.237 64.452 63.200 0.025 0.000 0.978 72 S HN 0.546 nan 8.310 nan 0.000 0.489 73 E N 2.351 122.568 120.200 0.028 0.000 2.173 73 E HA 0.513 4.862 4.350 -0.002 0.000 0.249 73 E C 0.684 177.295 176.600 0.019 0.000 0.923 73 E CA -0.448 55.968 56.400 0.025 0.000 0.754 73 E CB 0.694 30.409 29.700 0.024 0.000 1.177 73 E HN 1.119 nan 8.360 nan 0.000 0.430 74 G N 0.000 108.810 108.800 0.017 0.000 5.446 74 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 74 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 74 G CA 0.000 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925