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 1r4q_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.686 174.700 -0.024 0.000 0.000 1 T CA 0.000 62.090 62.100 -0.017 0.000 0.000 1 T CB 0.000 68.858 68.868 -0.016 0.000 0.000 2 P HA 0.359 nan 4.420 nan 0.000 0.275 2 P C -0.681 176.591 177.300 -0.046 0.000 1.228 2 P CA -0.251 62.831 63.100 -0.031 0.000 0.786 2 P CB 0.579 32.264 31.700 -0.025 0.000 0.927 3 D N 0.868 121.237 120.400 -0.052 0.000 2.472 3 D HA -0.013 4.648 4.640 0.034 0.000 0.237 3 D C 0.980 177.233 176.300 -0.078 0.000 1.141 3 D CA 0.015 53.972 54.000 -0.072 0.000 0.875 3 D CB 0.362 41.122 40.800 -0.067 0.000 1.192 3 D HN 0.369 nan 8.370 nan 0.000 0.450 4 c N 2.191 120.728 118.600 -0.106 0.000 2.426 4 c HA 0.475 5.066 4.570 0.034 0.000 0.436 4 c C 0.161 174.184 174.090 -0.112 0.000 1.380 4 c CA 0.099 56.365 56.329 -0.106 0.000 2.446 4 c CB 0.447 42.879 42.510 -0.131 0.000 2.794 4 c HN 0.425 nan 8.230 nan 0.000 0.559 5 V N 0.734 120.561 119.914 -0.145 0.000 3.147 5 V HA 0.591 4.732 4.120 0.034 0.000 0.299 5 V C -1.412 174.590 176.094 -0.154 0.000 1.302 5 V CA 0.035 62.253 62.300 -0.137 0.000 1.015 5 V CB 2.307 34.043 31.823 -0.145 0.000 1.086 5 V HN 0.419 nan 8.190 nan 0.000 0.437 6 T N 3.475 117.954 114.554 -0.125 0.000 2.971 6 T HA 0.909 5.279 4.350 0.034 0.000 0.304 6 T C -0.219 174.421 174.700 -0.101 0.000 1.038 6 T CA 0.154 62.181 62.100 -0.121 0.000 1.007 6 T CB 1.379 70.189 68.868 -0.096 0.000 1.055 6 T HN 1.585 nan 8.240 nan 0.000 0.451 7 G N 1.997 110.735 108.800 -0.103 0.000 2.323 7 G HA2 0.384 4.364 3.960 0.034 0.000 0.291 7 G HA3 0.384 4.364 3.960 0.034 0.000 0.291 7 G C -1.895 172.959 174.900 -0.075 0.000 1.278 7 G CA -0.944 44.109 45.100 -0.078 0.000 0.860 7 G HN 0.626 nan 8.290 nan 0.000 0.504 8 K N -0.342 120.025 120.400 -0.055 0.000 2.118 8 K HA 0.537 4.877 4.320 0.034 0.000 0.264 8 K C -0.140 176.425 176.600 -0.058 0.000 1.000 8 K CA -0.596 55.668 56.287 -0.039 0.000 0.929 8 K CB 2.196 34.687 32.500 -0.015 0.000 1.021 8 K HN 0.208 nan 8.250 nan 0.000 0.463 9 V N 3.144 123.034 119.914 -0.040 0.000 2.415 9 V HA -0.043 4.098 4.120 0.034 0.000 0.267 9 V C 1.589 177.647 176.094 -0.059 0.000 1.042 9 V CA 0.439 62.703 62.300 -0.060 0.000 1.000 9 V CB 0.457 32.281 31.823 0.003 0.000 1.015 9 V HN 0.860 nan 8.190 nan 0.000 0.478 10 E N 4.419 124.534 120.200 -0.142 0.000 2.106 10 E HA -0.075 4.295 4.350 0.034 0.000 0.192 10 E C -0.196 176.410 176.600 0.011 0.000 0.984 10 E CA 1.094 57.434 56.400 -0.099 0.000 0.806 10 E CB 0.336 29.932 29.700 -0.174 0.000 0.750 10 E HN 0.830 nan 8.360 nan 0.000 0.458 11 Y N -2.711 117.595 120.300 0.010 0.000 2.661 11 Y HA 0.323 4.891 4.550 0.030 0.000 0.339 11 Y C -1.046 174.845 175.900 -0.014 0.000 1.186 11 Y CA -1.149 56.956 58.100 0.008 0.000 1.137 11 Y CB 0.382 38.841 38.460 -0.003 0.000 1.354 11 Y HN -0.134 nan 8.280 nan 0.000 0.469 12 T N -0.168 114.502 114.554 0.194 0.000 2.930 12 T HA 0.775 5.146 4.350 0.034 0.000 0.290 12 T C -1.259 173.403 174.700 -0.064 0.000 1.052 12 T CA -0.987 61.093 62.100 -0.034 0.000 1.017 12 T CB 2.595 71.419 68.868 -0.073 0.000 1.137 12 T HN 0.929 nan 8.240 nan 0.000 0.511 13 K N 0.724 120.914 120.400 -0.350 0.000 2.535 13 K HA 0.404 4.744 4.320 0.034 0.000 0.250 13 K C -2.073 174.302 176.600 -0.375 0.000 0.948 13 K CA -0.877 55.285 56.287 -0.208 0.000 0.796 13 K CB 1.927 34.388 32.500 -0.064 0.000 1.216 13 K HN 0.742 nan 8.250 nan 0.000 0.432 14 Y N 4.311 124.495 120.300 -0.193 0.000 2.327 14 Y HA 0.345 4.913 4.550 0.031 0.000 0.336 14 Y C -0.539 175.353 175.900 -0.015 0.000 1.035 14 Y CA -0.308 57.789 58.100 -0.004 0.000 1.165 14 Y CB 0.741 39.311 38.460 0.183 0.000 1.181 14 Y HN 0.583 nan 8.280 nan 0.000 0.494 15 N N 4.165 122.689 118.700 -0.294 0.000 2.495 15 N HA 0.023 4.784 4.740 0.034 0.000 0.280 15 N C 0.511 175.984 175.510 -0.062 0.000 1.168 15 N CA -0.212 52.749 53.050 -0.149 0.000 0.978 15 N CB 1.162 39.521 38.487 -0.213 0.000 1.191 15 N HN 0.840 nan 8.380 nan 0.000 0.497 16 D N 0.239 120.641 120.400 0.003 0.000 2.158 16 D HA -0.194 4.467 4.640 0.034 0.000 0.197 16 D C 0.478 176.791 176.300 0.023 0.000 0.995 16 D CA 1.298 55.328 54.000 0.050 0.000 0.846 16 D CB 0.007 40.821 40.800 0.024 0.000 0.941 16 D HN 0.616 nan 8.370 nan 0.000 0.456 17 D N -0.955 119.408 120.400 -0.061 0.000 2.325 17 D HA -0.038 4.622 4.640 0.034 0.000 0.234 17 D C -0.002 176.238 176.300 -0.099 0.000 1.122 17 D CA 0.179 54.141 54.000 -0.063 0.000 0.850 17 D CB -0.287 40.449 40.800 -0.107 0.000 0.921 17 D HN 0.203 nan 8.370 nan 0.000 0.513 18 D N -0.597 119.709 120.400 -0.158 0.000 2.946 18 D HA -0.161 4.500 4.640 0.034 0.000 0.202 18 D C -0.076 175.815 176.300 -0.682 0.000 1.068 18 D CA 1.482 55.270 54.000 -0.353 0.000 1.011 18 D CB -2.031 38.778 40.800 0.014 0.000 1.105 18 D HN 0.568 nan 8.370 nan 0.000 0.425 19 T N -1.654 112.617 114.554 -0.472 0.000 2.904 19 T HA 0.518 4.889 4.350 0.034 0.000 0.290 19 T C -0.089 174.466 174.700 -0.241 0.000 1.018 19 T CA -0.690 61.221 62.100 -0.315 0.000 1.075 19 T CB 1.722 70.508 68.868 -0.136 0.000 0.986 19 T HN 0.052 nan 8.240 nan 0.000 0.523 20 F N 0.989 120.790 119.950 -0.249 0.000 2.436 20 F HA 0.502 5.044 4.527 0.024 0.000 0.340 20 F C 0.266 176.092 175.800 0.043 0.000 1.113 20 F CA -0.511 57.406 58.000 -0.140 0.000 1.022 20 F CB 1.768 40.709 39.000 -0.099 0.000 1.128 20 F HN 0.666 nan 8.300 nan 0.000 0.466 21 T N 5.121 119.527 114.554 -0.246 0.000 2.867 21 T HA 0.599 4.969 4.350 0.034 0.000 0.282 21 T C -1.128 173.504 174.700 -0.113 0.000 1.000 21 T CA -0.439 61.633 62.100 -0.046 0.000 1.042 21 T CB 1.460 70.309 68.868 -0.032 0.000 0.973 21 T HN 0.373 nan 8.240 nan 0.000 0.465 22 V N 3.425 123.367 119.914 0.047 0.000 2.656 22 V HA 0.601 4.742 4.120 0.034 0.000 0.307 22 V C -0.676 175.318 176.094 -0.166 0.000 1.051 22 V CA -0.892 61.389 62.300 -0.032 0.000 0.893 22 V CB 2.213 34.092 31.823 0.094 0.000 0.999 22 V HN 0.725 nan 8.190 nan 0.000 0.426 23 K N 4.452 124.630 120.400 -0.370 0.000 2.293 23 K HA 0.741 5.081 4.320 0.034 0.000 0.267 23 K C -1.632 174.765 176.600 -0.339 0.000 1.010 23 K CA -0.225 55.778 56.287 -0.475 0.000 0.875 23 K CB 1.448 33.289 32.500 -1.098 0.000 1.106 23 K HN 0.390 nan 8.250 nan 0.000 0.450 24 V N 4.205 123.976 119.914 -0.239 0.000 2.686 24 V HA 0.700 4.840 4.120 0.034 0.000 0.306 24 V C 0.599 176.601 176.094 -0.152 0.000 1.065 24 V CA -0.072 62.112 62.300 -0.193 0.000 0.894 24 V CB 1.144 32.839 31.823 -0.213 0.000 1.004 24 V HN 1.047 nan 8.190 nan 0.000 0.424 25 G N 4.532 113.261 108.800 -0.118 0.000 2.582 25 G HA2 -0.269 3.712 3.960 0.034 0.000 0.288 25 G HA3 -0.269 3.712 3.960 0.034 0.000 0.288 25 G C 0.325 175.181 174.900 -0.074 0.000 1.247 25 G CA 0.657 45.705 45.100 -0.087 0.000 0.972 25 G HN 1.117 nan 8.290 nan 0.000 0.557 26 D N 0.679 121.046 120.400 -0.056 0.000 2.325 26 D HA 0.212 4.872 4.640 0.034 0.000 0.225 26 D C 0.561 176.843 176.300 -0.030 0.000 1.096 26 D CA 0.479 54.458 54.000 -0.034 0.000 0.844 26 D CB 0.206 40.995 40.800 -0.018 0.000 0.925 26 D HN 0.389 nan 8.370 nan 0.000 0.513 27 K N 0.486 120.852 120.400 -0.057 0.000 2.267 27 K HA 0.402 4.743 4.320 0.034 0.000 0.246 27 K C -0.466 176.100 176.600 -0.058 0.000 0.954 27 K CA -0.563 55.698 56.287 -0.042 0.000 0.824 27 K CB 2.251 34.717 32.500 -0.058 0.000 1.167 27 K HN 0.026 nan 8.250 nan 0.000 0.431 28 E N 2.504 122.700 120.200 -0.006 0.000 2.102 28 E HA 0.326 4.697 4.350 0.034 0.000 0.263 28 E C -0.786 175.854 176.600 0.066 0.000 0.894 28 E CA -0.297 56.111 56.400 0.013 0.000 0.746 28 E CB 0.770 30.511 29.700 0.068 0.000 1.129 28 E HN 0.298 nan 8.360 nan 0.000 0.416 29 L N 3.657 124.923 121.223 0.072 0.000 2.303 29 L HA 0.648 5.008 4.340 0.034 0.000 0.266 29 L C -0.453 176.634 176.870 0.362 0.000 1.011 29 L CA -1.224 53.723 54.840 0.178 0.000 0.818 29 L CB 1.008 43.109 42.059 0.069 0.000 1.326 29 L HN 0.439 nan 8.230 nan 0.000 0.435 30 F N -1.170 118.912 119.950 0.219 0.000 2.603 30 F HA 0.837 5.383 4.527 0.033 0.000 0.317 30 F C -0.586 175.014 175.800 -0.334 0.000 1.066 30 F CA -0.663 57.365 58.000 0.048 0.000 0.941 30 F CB 2.014 40.981 39.000 -0.054 0.000 1.291 30 F HN 0.343 nan 8.300 nan 0.000 0.472 31 T N 0.331 114.561 114.554 -0.541 0.000 2.900 31 T HA 0.339 4.709 4.350 0.034 0.000 0.295 31 T C -0.273 174.227 174.700 -0.333 0.000 1.044 31 T CA -0.362 61.222 62.100 -0.860 0.000 0.995 31 T CB 1.260 69.441 68.868 -1.145 0.000 1.072 31 T HN 0.971 nan 8.240 nan 0.000 0.473 32 N N 1.808 120.311 118.700 -0.329 0.000 2.203 32 N HA 0.114 4.874 4.740 0.034 0.000 0.207 32 N C -0.140 175.170 175.510 -0.333 0.000 1.130 32 N CA -0.782 52.105 53.050 -0.272 0.000 0.861 32 N CB 0.398 38.817 38.487 -0.113 0.000 1.005 32 N HN 0.137 nan 8.380 nan 0.000 0.507 33 R N 0.810 121.145 120.500 -0.274 0.000 2.248 33 R HA 0.041 4.401 4.340 0.034 0.000 0.328 33 R C -0.092 176.138 176.300 -0.117 0.000 1.067 33 R CA -0.385 55.634 56.100 -0.134 0.000 0.924 33 R CB -0.145 30.098 30.300 -0.094 0.000 1.013 33 R HN 0.397 nan 8.270 nan 0.000 0.454 34 W N 1.874 123.156 121.300 -0.030 0.000 2.338 34 W HA -0.125 4.554 4.660 0.032 0.000 0.304 34 W C 1.467 177.962 176.519 -0.039 0.000 1.212 34 W CA 0.905 58.237 57.345 -0.022 0.000 1.264 34 W CB -0.186 29.275 29.460 0.001 0.000 1.142 34 W HN 0.517 nan 8.180 nan 0.000 0.512 35 N N 0.254 119.060 118.700 0.178 0.000 2.520 35 N HA -0.071 4.690 4.740 0.034 0.000 0.185 35 N C 1.495 177.026 175.510 0.035 0.000 1.068 35 N CA 0.921 54.026 53.050 0.091 0.000 0.911 35 N CB -0.472 38.057 38.487 0.071 0.000 0.961 35 N HN 0.295 nan 8.380 nan 0.000 0.446 36 L N 0.687 121.916 121.223 0.011 0.000 2.446 36 L HA -0.002 4.358 4.340 0.034 0.000 0.219 36 L C 2.247 179.054 176.870 -0.105 0.000 1.116 36 L CA 0.338 55.188 54.840 0.017 0.000 0.844 36 L CB -0.042 42.047 42.059 0.050 0.000 0.970 36 L HN 0.075 nan 8.230 nan 0.000 0.457 37 Q N -0.786 118.851 119.800 -0.271 0.000 2.030 37 Q HA -0.249 4.112 4.340 0.034 0.000 0.204 37 Q C 2.405 178.118 176.000 -0.479 0.000 0.986 37 Q CA 2.091 57.439 55.803 -0.759 0.000 0.843 37 Q CB -0.241 28.100 28.738 -0.661 0.000 0.904 37 Q HN 0.327 nan 8.270 nan 0.000 0.420 38 S N 0.371 115.954 115.700 -0.195 0.000 2.356 38 S HA -0.110 4.380 4.470 0.034 0.000 0.223 38 S C 1.927 176.491 174.600 -0.059 0.000 1.032 38 S CA 0.932 59.076 58.200 -0.093 0.000 1.005 38 S CB -0.239 62.937 63.200 -0.040 0.000 0.867 38 S HN 0.285 nan 8.310 nan 0.000 0.449 39 L N 0.765 121.959 121.223 -0.048 0.000 2.083 39 L HA -0.100 4.261 4.340 0.034 0.000 0.209 39 L C 2.388 179.316 176.870 0.098 0.000 1.083 39 L CA 1.031 55.836 54.840 -0.059 0.000 0.752 39 L CB -0.560 41.434 42.059 -0.108 0.000 0.899 39 L HN 0.329 nan 8.230 nan 0.000 0.433 40 L N -0.952 120.367 121.223 0.161 0.000 2.109 40 L HA -0.182 4.179 4.340 0.034 0.000 0.207 40 L C 2.466 179.479 176.870 0.238 0.000 1.086 40 L CA 0.507 55.515 54.840 0.280 0.000 0.760 40 L CB -0.325 41.932 42.059 0.329 0.000 0.910 40 L HN 0.193 nan 8.230 nan 0.000 0.437 41 L N -0.747 120.574 121.223 0.163 0.000 2.046 41 L HA -0.180 4.181 4.340 0.034 0.000 0.208 41 L C 2.584 179.531 176.870 0.129 0.000 1.077 41 L CA 1.708 56.662 54.840 0.190 0.000 0.747 41 L CB -0.431 41.721 42.059 0.154 0.000 0.896 41 L HN 0.114 nan 8.230 nan 0.000 0.432 42 S N -0.292 115.457 115.700 0.081 0.000 2.368 42 S HA -0.141 4.349 4.470 0.034 0.000 0.225 42 S C 2.054 176.702 174.600 0.079 0.000 1.030 42 S CA 1.089 59.318 58.200 0.050 0.000 0.999 42 S CB -0.596 62.597 63.200 -0.012 0.000 0.844 42 S HN 0.635 nan 8.310 nan 0.000 0.459 43 A N 1.003 123.907 122.820 0.140 0.000 2.067 43 A HA -0.111 4.230 4.320 0.034 0.000 0.219 43 A C 2.075 179.742 177.584 0.139 0.000 1.158 43 A CA 1.297 53.449 52.037 0.192 0.000 0.661 43 A CB -0.493 18.755 19.000 0.414 0.000 0.801 43 A HN 0.555 nan 8.150 nan 0.000 0.452 44 Q N -0.241 119.641 119.800 0.137 0.000 2.020 44 Q HA -0.105 4.256 4.340 0.034 0.000 0.198 44 Q C 1.957 178.010 176.000 0.087 0.000 0.974 44 Q CA 1.525 57.393 55.803 0.110 0.000 0.829 44 Q CB -0.204 28.616 28.738 0.136 0.000 0.894 44 Q HN 0.679 nan 8.270 nan 0.000 0.433 45 I N 0.837 121.460 120.570 0.087 0.000 2.142 45 I HA -0.252 3.939 4.170 0.034 0.000 0.240 45 I C 2.300 178.449 176.117 0.054 0.000 1.078 45 I CA 1.747 63.087 61.300 0.067 0.000 1.343 45 I CB -0.390 37.647 38.000 0.062 0.000 1.046 45 I HN 0.372 nan 8.210 nan 0.000 0.405 46 T N -1.306 113.280 114.554 0.053 0.000 3.194 46 T HA 0.206 4.577 4.350 0.034 0.000 0.251 46 T C 1.399 176.126 174.700 0.045 0.000 1.132 46 T CA 0.320 62.445 62.100 0.042 0.000 1.028 46 T CB -0.296 68.593 68.868 0.035 0.000 0.976 46 T HN 0.606 nan 8.240 nan 0.000 0.535 47 G N 1.853 110.683 108.800 0.051 0.000 2.249 47 G HA2 -0.277 3.703 3.960 0.034 0.000 0.273 47 G HA3 -0.277 3.703 3.960 0.034 0.000 0.273 47 G C 0.096 175.024 174.900 0.046 0.000 1.036 47 G CA 0.370 45.496 45.100 0.044 0.000 0.824 47 G HN 0.612 nan 8.290 nan 0.000 0.504 48 M N -0.140 119.502 119.600 0.069 0.000 2.207 48 M HA 0.253 4.753 4.480 0.034 0.000 0.311 48 M C 0.750 177.080 176.300 0.050 0.000 1.127 48 M CA 0.718 56.066 55.300 0.080 0.000 1.181 48 M CB 0.356 33.047 32.600 0.152 0.000 1.409 48 M HN 0.096 nan 8.290 nan 0.000 0.461 49 T N 2.148 116.720 114.554 0.031 0.000 2.749 49 T HA 0.494 4.865 4.350 0.034 0.000 0.287 49 T C -0.506 174.163 174.700 -0.052 0.000 0.970 49 T CA -0.697 61.394 62.100 -0.014 0.000 0.980 49 T CB 0.646 69.504 68.868 -0.016 0.000 0.924 49 T HN 0.530 nan 8.240 nan 0.000 0.456 50 V N 2.076 121.921 119.914 -0.114 0.000 2.815 50 V HA 0.893 5.033 4.120 0.034 0.000 0.314 50 V C -0.357 175.596 176.094 -0.235 0.000 1.064 50 V CA -0.578 61.583 62.300 -0.232 0.000 0.952 50 V CB 2.211 33.819 31.823 -0.358 0.000 1.020 50 V HN 0.732 nan 8.190 nan 0.000 0.439 51 T N 5.334 119.724 114.554 -0.273 0.000 2.812 51 T HA 0.633 5.003 4.350 0.034 0.000 0.282 51 T C -0.369 174.153 174.700 -0.297 0.000 0.990 51 T CA -0.149 61.812 62.100 -0.231 0.000 0.960 51 T CB 1.053 69.824 68.868 -0.162 0.000 0.948 51 T HN 0.668 nan 8.240 nan 0.000 0.438 52 I N 3.583 123.960 120.570 -0.322 0.000 2.339 52 I HA 0.366 4.557 4.170 0.034 0.000 0.290 52 I C 0.118 176.083 176.117 -0.253 0.000 0.994 52 I CA -0.829 60.228 61.300 -0.405 0.000 1.191 52 I CB 1.405 39.010 38.000 -0.657 0.000 1.343 52 I HN 0.370 nan 8.210 nan 0.000 0.458 53 K N 4.333 124.636 120.400 -0.162 0.000 2.185 53 K HA 0.644 4.984 4.320 0.034 0.000 0.269 53 K C -0.365 176.201 176.600 -0.057 0.000 0.987 53 K CA -0.495 55.735 56.287 -0.096 0.000 0.865 53 K CB 2.151 34.614 32.500 -0.061 0.000 1.090 53 K HN 0.574 nan 8.250 nan 0.000 0.450 54 T N 0.263 114.781 114.554 -0.060 0.000 2.886 54 T HA 0.176 4.547 4.350 0.034 0.000 0.330 54 T C -0.230 174.440 174.700 -0.050 0.000 1.488 54 T CA -0.756 61.320 62.100 -0.041 0.000 1.054 54 T CB 1.095 69.943 68.868 -0.034 0.000 1.348 54 T HN 0.515 nan 8.240 nan 0.000 0.489 55 N N 1.279 119.955 118.700 -0.040 0.000 2.354 55 N HA 0.121 4.882 4.740 0.034 0.000 0.179 55 N C 0.712 176.204 175.510 -0.030 0.000 1.021 55 N CA 0.734 53.769 53.050 -0.026 0.000 0.887 55 N CB 0.110 38.590 38.487 -0.010 0.000 0.974 55 N HN 0.719 nan 8.380 nan 0.000 0.437 56 A N 0.665 123.435 122.820 -0.082 0.000 3.000 56 A HA 0.245 4.586 4.320 0.034 0.000 0.315 56 A C -0.038 177.292 177.584 -0.422 0.000 1.434 56 A CA -0.469 51.464 52.037 -0.175 0.000 1.108 56 A CB -0.420 18.487 19.000 -0.156 0.000 1.171 56 A HN 0.277 nan 8.150 nan 0.000 0.524 57 c N 6.413 124.884 118.600 -0.215 0.000 2.400 57 c HA 0.574 5.164 4.570 0.034 0.000 0.457 57 c C 0.004 174.045 174.090 -0.081 0.000 1.020 57 c CA -0.216 56.012 56.329 -0.168 0.000 1.258 57 c CB -2.188 40.282 42.510 -0.067 0.000 1.532 57 c HN 0.812 nan 8.230 nan 0.000 0.537 58 H N 1.720 120.795 119.070 0.010 0.000 3.003 58 H HA 0.324 4.902 4.556 0.035 0.000 0.327 58 H C -1.034 174.315 175.328 0.034 0.000 1.353 58 H CA -0.941 55.117 56.048 0.016 0.000 1.142 58 H CB 0.134 29.908 29.762 0.020 0.000 1.864 58 H HN 0.240 nan 8.280 nan 0.000 0.529 59 N N 0.150 118.968 118.700 0.196 0.000 2.357 59 N HA 0.069 4.830 4.740 0.034 0.000 0.257 59 N C 1.462 177.110 175.510 0.230 0.000 1.250 59 N CA 2.303 55.442 53.050 0.148 0.000 0.862 59 N CB 0.528 39.081 38.487 0.110 0.000 1.066 59 N HN 0.951 nan 8.380 nan 0.000 0.468 60 G N 0.551 109.469 108.800 0.196 0.000 2.199 60 G HA2 -0.218 3.763 3.960 0.034 0.000 0.254 60 G HA3 -0.218 3.763 3.960 0.034 0.000 0.254 60 G C 0.554 175.661 174.900 0.346 0.000 0.982 60 G CA 0.241 45.492 45.100 0.252 0.000 0.632 60 G HN 0.878 nan 8.290 nan 0.000 0.529 61 G N -0.014 108.873 108.800 0.145 0.000 2.599 61 G HA2 0.676 4.656 3.960 0.034 0.000 0.264 61 G HA3 0.676 4.656 3.960 0.034 0.000 0.264 61 G C 0.608 175.473 174.900 -0.057 0.000 1.200 61 G CA 0.400 45.495 45.100 -0.009 0.000 0.896 61 G HN 1.201 nan 8.290 nan 0.000 0.536 62 G N -1.323 107.304 108.800 -0.287 0.000 2.462 62 G HA2 0.714 4.695 3.960 0.034 0.000 0.319 62 G HA3 0.714 4.695 3.960 0.034 0.000 0.319 62 G C -0.938 173.747 174.900 -0.358 0.000 1.171 62 G CA -0.594 44.007 45.100 -0.832 0.000 0.920 62 G HN 0.996 nan 8.290 nan 0.000 0.499 63 F N -1.373 118.282 119.950 -0.491 0.000 2.645 63 F HA 0.685 5.231 4.527 0.032 0.000 0.310 63 F C 0.367 176.030 175.800 -0.228 0.000 1.102 63 F CA -0.623 57.205 58.000 -0.287 0.000 0.952 63 F CB 1.939 40.799 39.000 -0.234 0.000 1.326 63 F HN 0.502 nan 8.300 nan 0.000 0.456 64 S N -1.731 113.967 115.700 -0.003 0.000 2.733 64 S HA 0.330 4.820 4.470 0.034 0.000 0.270 64 S C -0.579 174.075 174.600 0.089 0.000 1.062 64 S CA -0.343 57.818 58.200 -0.065 0.000 1.256 64 S CB -0.251 62.890 63.200 -0.099 0.000 1.187 64 S HN 0.691 nan 8.310 nan 0.000 0.666 65 E N 1.288 121.578 120.200 0.150 0.000 2.166 65 E HA 0.709 5.080 4.350 0.034 0.000 0.275 65 E C -1.421 175.209 176.600 0.051 0.000 0.941 65 E CA -0.771 55.679 56.400 0.083 0.000 0.784 65 E CB 2.408 32.124 29.700 0.027 0.000 1.115 65 E HN 0.115 nan 8.360 nan 0.000 0.399 66 V N 3.749 123.657 119.914 -0.010 0.000 3.049 66 V HA 0.467 4.608 4.120 0.034 0.000 0.309 66 V C -0.681 175.266 176.094 -0.245 0.000 1.148 66 V CA -0.736 61.441 62.300 -0.205 0.000 0.990 66 V CB 2.206 33.839 31.823 -0.317 0.000 1.039 66 V HN 0.592 nan 8.190 nan 0.000 0.430 67 I N 2.999 123.355 120.570 -0.357 0.000 2.436 67 I HA 0.476 4.666 4.170 0.034 0.000 0.289 67 I C -1.404 174.512 176.117 -0.334 0.000 1.010 67 I CA -0.275 60.897 61.300 -0.214 0.000 1.098 67 I CB 1.827 39.762 38.000 -0.110 0.000 1.266 67 I HN 0.432 nan 8.210 nan 0.000 0.434 68 F N 5.664 125.607 119.950 -0.011 0.000 2.361 68 F HA 0.527 5.068 4.527 0.023 0.000 0.364 68 F C 0.584 176.378 175.800 -0.010 0.000 1.120 68 F CA -0.477 57.517 58.000 -0.010 0.000 1.102 68 F CB 0.889 39.889 39.000 -0.001 0.000 1.183 68 F HN 0.370 nan 8.300 nan 0.000 0.476 69 R N 0.000 120.565 120.500 0.108 0.000 2.786 69 R HA 0.000 4.361 4.340 0.034 0.000 0.208 69 R CA 0.000 56.139 56.100 0.066 0.000 0.921 69 R CB 0.000 30.311 30.300 0.017 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535