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 3nrl_1_A DATA FIRST_RESID 5 DATA SEQUENCE REGTLFYDTE TGRYDIRFDL ESFYGGLHCG ECFDVKVKDV WVPVRIEXGD DATA SEQUENCE DWYLVGLNVS RLDGLRVR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.287 176.300 -0.021 0.000 0.893 5 R CA 0.000 55.986 56.100 -0.191 0.000 0.921 5 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 6 E N 0.450 120.686 120.200 0.060 0.000 2.231 6 E HA 0.610 4.959 4.350 -0.001 0.000 0.277 6 E C -0.135 176.664 176.600 0.332 0.000 0.999 6 E CA -0.242 56.266 56.400 0.180 0.000 0.827 6 E CB 1.847 31.649 29.700 0.171 0.000 1.101 6 E HN 0.423 nan 8.360 nan 0.000 0.393 7 G N 0.629 109.561 108.800 0.219 0.000 2.682 7 G HA2 0.489 4.449 3.960 -0.001 0.000 0.303 7 G HA3 0.489 4.449 3.960 -0.001 0.000 0.303 7 G C -1.160 173.722 174.900 -0.031 0.000 1.341 7 G CA -0.651 44.468 45.100 0.033 0.000 0.784 7 G HN 0.446 nan 8.290 nan 0.000 0.497 8 T N -1.659 112.839 114.554 -0.093 0.000 2.841 8 T HA 0.621 4.971 4.350 -0.001 0.000 0.283 8 T C -0.790 173.915 174.700 0.008 0.000 1.000 8 T CA -0.588 61.504 62.100 -0.014 0.000 0.977 8 T CB 1.874 70.755 68.868 0.022 0.000 0.979 8 T HN 0.651 nan 8.240 nan 0.000 0.446 9 L N 4.577 125.802 121.223 0.004 0.000 2.326 9 L HA 0.787 5.126 4.340 -0.001 0.000 0.278 9 L C -0.868 176.141 176.870 0.232 0.000 1.092 9 L CA -0.407 54.427 54.840 -0.009 0.000 0.810 9 L CB -0.033 41.962 42.059 -0.107 0.000 1.153 9 L HN 0.809 nan 8.230 nan 0.000 0.439 10 F N 3.562 123.590 119.950 0.131 0.000 2.668 10 F HA 0.430 4.956 4.527 -0.002 0.000 0.309 10 F C -1.914 173.939 175.800 0.088 0.000 1.117 10 F CA -1.305 56.798 58.000 0.171 0.000 0.951 10 F CB 0.761 39.800 39.000 0.065 0.000 1.323 10 F HN 0.436 nan 8.300 nan 0.000 0.451 11 Y N 2.612 122.812 120.300 -0.167 0.000 2.327 11 Y HA 0.371 4.921 4.550 0.001 0.000 0.336 11 Y C -0.494 175.266 175.900 -0.233 0.000 1.035 11 Y CA -0.692 56.985 58.100 -0.705 0.000 1.165 11 Y CB 0.698 38.698 38.460 -0.767 0.000 1.181 11 Y HN 0.753 nan 8.280 nan 0.000 0.494 12 D N 4.365 124.182 120.400 -0.972 0.000 2.317 12 D HA 0.121 4.761 4.640 -0.001 0.000 0.234 12 D C 0.486 176.304 176.300 -0.804 0.000 1.112 12 D CA 0.051 53.705 54.000 -0.575 0.000 0.840 12 D CB 1.739 42.277 40.800 -0.435 0.000 1.078 12 D HN 0.805 nan 8.370 nan 0.000 0.486 13 T N 2.673 116.969 114.554 -0.430 0.000 2.622 13 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 13 T C 1.034 175.622 174.700 -0.188 0.000 1.047 13 T CA 0.883 62.829 62.100 -0.256 0.000 1.159 13 T CB 0.045 68.876 68.868 -0.061 0.000 0.863 13 T HN 0.402 nan 8.240 nan 0.000 0.422 14 E N 2.613 122.725 120.200 -0.146 0.000 2.651 14 E HA 0.068 4.417 4.350 -0.001 0.000 0.236 14 E C -0.307 176.224 176.600 -0.115 0.000 1.422 14 E CA 0.215 56.556 56.400 -0.100 0.000 1.534 14 E CB -1.043 28.609 29.700 -0.079 0.000 1.381 14 E HN 0.716 nan 8.360 nan 0.000 0.435 15 T N -4.285 110.177 114.554 -0.154 0.000 3.956 15 T HA 0.066 4.415 4.350 -0.001 0.000 0.245 15 T C 0.583 175.166 174.700 -0.195 0.000 0.606 15 T CA -0.433 61.590 62.100 -0.129 0.000 0.889 15 T CB -0.333 68.443 68.868 -0.153 0.000 1.307 15 T HN 0.073 nan 8.240 nan 0.000 0.481 16 G N 2.452 111.249 108.800 -0.005 0.000 3.231 16 G HA2 0.167 4.126 3.960 -0.001 0.000 0.213 16 G HA3 0.167 4.126 3.960 -0.001 0.000 0.213 16 G C 0.378 175.518 174.900 0.399 0.000 1.058 16 G CA 0.027 45.263 45.100 0.226 0.000 1.643 16 G HN 0.759 nan 8.290 nan 0.000 0.548 17 R N -1.592 118.832 120.500 -0.127 0.000 2.854 17 R HA 0.473 4.813 4.340 -0.001 0.000 0.271 17 R C -1.187 174.697 176.300 -0.692 0.000 0.994 17 R CA -0.924 54.960 56.100 -0.360 0.000 0.945 17 R CB 1.482 31.630 30.300 -0.253 0.000 1.194 17 R HN 0.207 nan 8.270 nan 0.000 0.476 18 Y N 0.096 119.927 120.300 -0.782 0.000 2.307 18 Y HA 0.210 4.759 4.550 -0.001 0.000 0.324 18 Y C 0.324 175.824 175.900 -0.666 0.000 1.238 18 Y CA 0.598 58.327 58.100 -0.619 0.000 1.280 18 Y CB 1.106 39.236 38.460 -0.550 0.000 1.248 18 Y HN 0.518 nan 8.280 nan 0.000 0.508 19 D N 0.589 120.555 120.400 -0.723 0.000 2.610 19 D HA 0.517 5.156 4.640 -0.001 0.000 0.271 19 D C -1.509 174.432 176.300 -0.599 0.000 1.174 19 D CA -0.467 53.135 54.000 -0.663 0.000 0.949 19 D CB 1.594 41.943 40.800 -0.753 0.000 1.430 19 D HN 0.388 nan 8.370 nan 0.000 0.467 20 I N 1.340 121.716 120.570 -0.324 0.000 2.466 20 I HA 0.354 4.524 4.170 -0.001 0.000 0.289 20 I C -0.102 175.814 176.117 -0.334 0.000 1.026 20 I CA -0.855 60.210 61.300 -0.391 0.000 1.078 20 I CB 1.938 39.477 38.000 -0.768 0.000 1.249 20 I HN 0.122 nan 8.210 nan 0.000 0.429 21 R N 5.449 125.843 120.500 -0.175 0.000 2.207 21 R HA 0.333 4.672 4.340 -0.001 0.000 0.334 21 R C -0.508 175.520 176.300 -0.453 0.000 1.013 21 R CA -0.188 55.679 56.100 -0.390 0.000 0.858 21 R CB 0.620 30.738 30.300 -0.303 0.000 1.094 21 R HN 0.506 nan 8.270 nan 0.000 0.457 22 F N 0.924 120.749 119.950 -0.209 0.000 2.374 22 F HA 0.245 4.771 4.527 -0.002 0.000 0.291 22 F C 0.949 176.660 175.800 -0.149 0.000 1.084 22 F CA 0.358 58.281 58.000 -0.129 0.000 1.413 22 F CB 0.303 39.255 39.000 -0.079 0.000 1.099 22 F HN 0.459 nan 8.300 nan 0.000 0.534 23 D N -1.451 118.917 120.400 -0.053 0.000 2.636 23 D HA 0.177 4.816 4.640 -0.001 0.000 0.275 23 D C 0.819 177.004 176.300 -0.192 0.000 1.130 23 D CA -0.467 53.486 54.000 -0.080 0.000 1.031 23 D CB 1.974 42.758 40.800 -0.027 0.000 1.451 23 D HN -0.071 nan 8.370 nan 0.000 0.505 24 L N 0.889 122.046 121.223 -0.109 0.000 2.089 24 L HA -0.112 4.227 4.340 -0.001 0.000 0.213 24 L C 0.909 177.726 176.870 -0.088 0.000 1.079 24 L CA 2.052 56.837 54.840 -0.092 0.000 0.758 24 L CB -0.055 41.983 42.059 -0.035 0.000 0.891 24 L HN 0.340 nan 8.230 nan 0.000 0.433 25 E N -1.045 119.117 120.200 -0.063 0.000 3.729 25 E HA 0.263 4.613 4.350 -0.001 0.000 0.195 25 E C -0.653 175.983 176.600 0.060 0.000 1.005 25 E CA 0.045 56.486 56.400 0.067 0.000 1.356 25 E CB 0.447 30.209 29.700 0.103 0.000 1.138 25 E HN 0.177 nan 8.360 nan 0.000 0.450 26 S N 0.488 116.083 115.700 -0.175 0.000 2.756 26 S HA 0.664 5.133 4.470 -0.001 0.000 0.303 26 S C -1.067 173.415 174.600 -0.197 0.000 1.135 26 S CA -0.447 57.741 58.200 -0.020 0.000 1.066 26 S CB 0.161 63.390 63.200 0.048 0.000 1.008 26 S HN 0.056 nan 8.310 nan 0.000 0.482 27 F N 2.882 122.930 119.950 0.163 0.000 2.579 27 F HA 0.445 4.971 4.527 -0.001 0.000 0.324 27 F C 0.792 176.708 175.800 0.194 0.000 1.058 27 F CA -0.954 57.126 58.000 0.134 0.000 0.944 27 F CB 0.953 40.015 39.000 0.103 0.000 1.245 27 F HN 0.679 nan 8.300 nan 0.000 0.477 28 Y N 1.491 121.891 120.300 0.166 0.000 2.242 28 Y HA 0.142 4.693 4.550 0.001 0.000 0.291 28 Y C 1.745 177.704 175.900 0.097 0.000 1.137 28 Y CA 1.672 59.878 58.100 0.177 0.000 1.181 28 Y CB -0.183 38.279 38.460 0.003 0.000 0.989 28 Y HN 0.747 nan 8.280 nan 0.000 0.527 29 G N -1.470 107.336 108.800 0.011 0.000 2.201 29 G HA2 0.088 4.048 3.960 -0.001 0.000 0.212 29 G HA3 0.088 4.048 3.960 -0.001 0.000 0.212 29 G C 0.462 175.267 174.900 -0.158 0.000 0.994 29 G CA -0.005 45.025 45.100 -0.117 0.000 0.644 29 G HN 1.355 nan 8.290 nan 0.000 0.508 30 G N -0.677 108.052 108.800 -0.118 0.000 3.239 30 G HA2 0.324 4.283 3.960 -0.001 0.000 0.666 30 G HA3 0.324 4.283 3.960 -0.001 0.000 0.666 30 G C -0.451 174.289 174.900 -0.267 0.000 1.313 30 G CA -0.314 44.656 45.100 -0.216 0.000 1.001 30 G HN 1.054 nan 8.290 nan 0.000 0.573 31 L N 3.948 125.024 121.223 -0.245 0.000 2.349 31 L HA 0.504 4.844 4.340 -0.001 0.000 0.275 31 L C 0.582 177.297 176.870 -0.258 0.000 1.115 31 L CA -0.907 53.815 54.840 -0.197 0.000 0.820 31 L CB 0.858 42.803 42.059 -0.190 0.000 1.135 31 L HN 0.551 nan 8.230 nan 0.000 0.445 32 H N 0.511 119.685 119.070 0.173 0.000 2.567 32 H HA 0.238 4.793 4.556 -0.001 0.000 0.345 32 H C -0.346 175.142 175.328 0.267 0.000 1.169 32 H CA -1.053 55.132 56.048 0.228 0.000 1.227 32 H CB 1.531 31.399 29.762 0.178 0.000 1.607 32 H HN 0.604 nan 8.280 nan 0.000 0.534 33 C N 1.196 120.772 119.300 0.459 0.000 2.502 33 C HA 0.210 4.670 4.460 -0.001 0.000 0.404 33 C C 1.860 176.968 174.990 0.197 0.000 1.409 33 C CA 1.673 60.877 59.018 0.310 0.000 1.648 33 C CB -0.899 26.953 27.740 0.186 0.000 2.571 33 C HN 1.124 nan 8.230 nan 0.000 0.601 34 G N 2.240 111.115 108.800 0.124 0.000 2.241 34 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.244 34 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.244 34 G C -0.049 174.897 174.900 0.077 0.000 0.998 34 G CA 0.142 45.288 45.100 0.077 0.000 0.621 34 G HN 0.825 nan 8.290 nan 0.000 0.519 35 E N 1.123 121.400 120.200 0.129 0.000 2.376 35 E HA 0.380 4.730 4.350 -0.001 0.000 0.266 35 E C 0.962 177.604 176.600 0.070 0.000 1.009 35 E CA 0.401 56.882 56.400 0.135 0.000 0.902 35 E CB 0.664 30.477 29.700 0.189 0.000 0.972 35 E HN 0.686 nan 8.360 nan 0.000 0.439 36 C N 2.441 121.764 119.300 0.039 0.000 2.397 36 C HA 0.922 5.381 4.460 -0.001 0.000 0.343 36 C C -0.415 174.594 174.990 0.033 0.000 1.188 36 C CA -0.939 58.019 59.018 -0.100 0.000 1.992 36 C CB -0.615 27.078 27.740 -0.077 0.000 2.358 36 C HN 0.745 nan 8.230 nan 0.000 0.518 37 F N -1.096 118.826 119.950 -0.047 0.000 2.900 37 F HA 0.625 5.151 4.527 -0.000 0.000 0.321 37 F C -1.404 174.392 175.800 -0.006 0.000 1.160 37 F CA -0.971 56.998 58.000 -0.052 0.000 0.890 37 F CB 0.364 39.313 39.000 -0.085 0.000 1.334 37 F HN 0.451 nan 8.300 nan 0.000 0.459 38 D N 1.196 121.774 120.400 0.297 0.000 2.181 38 D HA 0.600 5.239 4.640 -0.001 0.000 0.248 38 D C -0.898 175.727 176.300 0.542 0.000 1.020 38 D CA -0.302 53.879 54.000 0.303 0.000 0.891 38 D CB 2.705 43.667 40.800 0.270 0.000 1.187 38 D HN 0.440 nan 8.370 nan 0.000 0.443 39 V N 1.779 121.952 119.914 0.432 0.000 2.459 39 V HA 0.182 4.302 4.120 -0.001 0.000 0.295 39 V C 0.156 176.371 176.094 0.203 0.000 1.029 39 V CA -0.862 61.649 62.300 0.351 0.000 0.874 39 V CB 1.908 33.848 31.823 0.196 0.000 0.985 39 V HN 0.334 nan 8.190 nan 0.000 0.438 40 K N 3.848 124.223 120.400 -0.042 0.000 2.339 40 K HA 0.448 4.768 4.320 -0.001 0.000 0.286 40 K C -1.028 175.402 176.600 -0.283 0.000 1.050 40 K CA 0.110 56.060 56.287 -0.562 0.000 0.956 40 K CB 0.846 32.860 32.500 -0.811 0.000 0.990 40 K HN 0.428 nan 8.250 nan 0.000 0.475 41 V N 6.932 126.680 119.914 -0.278 0.000 2.357 41 V HA 0.250 4.370 4.120 -0.001 0.000 0.281 41 V C 0.608 176.597 176.094 -0.176 0.000 1.015 41 V CA -0.638 61.567 62.300 -0.158 0.000 0.827 41 V CB 0.693 32.464 31.823 -0.086 0.000 1.018 41 V HN 1.054 nan 8.190 nan 0.000 0.432 42 K N 3.458 123.764 120.400 -0.157 0.000 2.844 42 K HA -0.299 4.021 4.320 -0.001 0.000 0.177 42 K C 0.844 177.334 176.600 -0.184 0.000 0.804 42 K CA 2.506 58.713 56.287 -0.134 0.000 0.458 42 K CB -0.840 31.607 32.500 -0.090 0.000 0.759 42 K HN 0.861 nan 8.250 nan 0.000 0.761 43 D N 0.722 121.028 120.400 -0.157 0.000 2.395 43 D HA 0.163 4.802 4.640 -0.001 0.000 0.213 43 D C 0.160 176.343 176.300 -0.195 0.000 1.110 43 D CA 0.003 53.905 54.000 -0.164 0.000 0.835 43 D CB 0.516 41.267 40.800 -0.081 0.000 0.965 43 D HN 0.109 nan 8.370 nan 0.000 0.505 44 V N 0.464 120.243 119.914 -0.226 0.000 2.815 44 V HA 0.397 4.517 4.120 -0.001 0.000 0.314 44 V C -1.030 174.911 176.094 -0.254 0.000 1.064 44 V CA -0.957 61.249 62.300 -0.157 0.000 0.952 44 V CB 2.125 33.920 31.823 -0.047 0.000 1.020 44 V HN 0.039 nan 8.190 nan 0.000 0.439 45 W N 1.995 123.304 121.300 0.015 0.000 2.349 45 W HA 0.658 5.318 4.660 -0.001 0.000 0.309 45 W C -0.549 175.977 176.519 0.012 0.000 1.083 45 W CA -0.589 56.769 57.345 0.021 0.000 1.224 45 W CB 1.648 31.123 29.460 0.026 0.000 1.256 45 W HN 0.274 nan 8.180 nan 0.000 0.461 46 V N 6.386 126.434 119.914 0.223 0.000 2.394 46 V HA 0.341 4.461 4.120 -0.001 0.000 0.282 46 V C -1.717 174.435 176.094 0.096 0.000 1.031 46 V CA -2.351 60.020 62.300 0.118 0.000 0.881 46 V CB 1.266 33.123 31.823 0.057 0.000 0.982 46 V HN 0.278 nan 8.190 nan 0.000 0.451 47 P HA 0.275 nan 4.420 nan 0.000 0.276 47 P C -0.679 176.563 177.300 -0.097 0.000 1.243 47 P CA 0.208 63.295 63.100 -0.022 0.000 0.768 47 P CB 1.544 33.235 31.700 -0.015 0.000 0.856 48 V N 1.314 121.087 119.914 -0.234 0.000 3.167 48 V HA 0.758 4.878 4.120 -0.001 0.000 0.310 48 V C -0.719 175.095 176.094 -0.467 0.000 1.207 48 V CA -1.340 60.766 62.300 -0.322 0.000 1.059 48 V CB 2.532 34.133 31.823 -0.369 0.000 1.079 48 V HN 0.522 nan 8.190 nan 0.000 0.446 49 R N 0.977 121.255 120.500 -0.370 0.000 2.574 49 R HA 0.689 5.029 4.340 -0.001 0.000 0.288 49 R C -1.619 174.519 176.300 -0.270 0.000 1.004 49 R CA -0.718 55.197 56.100 -0.308 0.000 0.895 49 R CB 2.099 32.306 30.300 -0.155 0.000 1.191 49 R HN 1.008 nan 8.270 nan 0.000 0.444 50 I N 3.389 123.851 120.570 -0.180 0.000 2.396 50 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 50 I C -0.581 175.510 176.117 -0.045 0.000 0.999 50 I CA -0.080 61.183 61.300 -0.062 0.000 1.310 50 I CB 0.825 38.910 38.000 0.141 0.000 1.404 50 I HN 0.684 nan 8.210 nan 0.000 0.496 54 D N 0.679 121.060 120.400 -0.030 0.000 2.289 54 D HA 0.200 4.839 4.640 -0.001 0.000 0.207 54 D C -0.181 176.087 176.300 -0.053 0.000 0.966 54 D CA 1.148 55.121 54.000 -0.045 0.000 0.868 54 D CB 0.877 41.654 40.800 -0.038 0.000 0.943 54 D HN 0.243 nan 8.370 nan 0.000 0.514 55 D N -1.884 118.501 120.400 -0.025 0.000 2.622 55 D HA 0.133 4.773 4.640 -0.001 0.000 0.255 55 D C -1.400 174.953 176.300 0.089 0.000 1.246 55 D CA -0.683 53.310 54.000 -0.012 0.000 0.795 55 D CB 0.715 41.552 40.800 0.062 0.000 1.369 55 D HN -0.231 nan 8.370 nan 0.000 0.425 56 W N 1.739 123.156 121.300 0.195 0.000 2.223 56 W HA 0.351 5.010 4.660 -0.001 0.000 0.334 56 W C -0.045 176.588 176.519 0.190 0.000 1.334 56 W CA 0.292 57.749 57.345 0.186 0.000 1.246 56 W CB 0.128 29.758 29.460 0.283 0.000 1.184 56 W HN 0.244 nan 8.180 nan 0.000 0.563 57 Y N -0.161 120.284 120.300 0.241 0.000 2.638 57 Y HA 0.743 5.293 4.550 -0.000 0.000 0.335 57 Y C -1.559 174.386 175.900 0.076 0.000 1.155 57 Y CA -2.106 56.056 58.100 0.103 0.000 1.046 57 Y CB 0.810 39.303 38.460 0.055 0.000 1.303 57 Y HN 0.183 nan 8.280 nan 0.000 0.460 58 L N 2.862 124.162 121.223 0.128 0.000 2.317 58 L HA 0.691 5.030 4.340 -0.001 0.000 0.281 58 L C -0.821 176.101 176.870 0.086 0.000 1.024 58 L CA -1.418 53.418 54.840 -0.007 0.000 0.810 58 L CB 1.859 43.906 42.059 -0.020 0.000 1.240 58 L HN 0.547 nan 8.230 nan 0.000 0.427 59 V N 2.057 121.963 119.914 -0.014 0.000 2.439 59 V HA 0.598 4.718 4.120 -0.001 0.000 0.282 59 V C 0.856 176.938 176.094 -0.020 0.000 1.039 59 V CA 0.705 63.033 62.300 0.047 0.000 0.913 59 V CB 1.032 32.871 31.823 0.027 0.000 0.983 59 V HN 1.098 nan 8.190 nan 0.000 0.460 60 G N 4.306 113.109 108.800 0.005 0.000 2.231 60 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.206 60 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.206 60 G C -0.676 174.220 174.900 -0.007 0.000 0.996 60 G CA 0.198 45.289 45.100 -0.015 0.000 0.645 60 G HN 0.901 nan 8.290 nan 0.000 0.498 61 L N 0.719 121.945 121.223 0.005 0.000 2.565 61 L HA 0.574 4.913 4.340 -0.001 0.000 0.261 61 L C -1.183 175.701 176.870 0.023 0.000 0.932 61 L CA -0.793 54.053 54.840 0.010 0.000 0.878 61 L CB 1.392 43.454 42.059 0.006 0.000 1.333 61 L HN 0.195 nan 8.230 nan 0.000 0.409 62 N N 3.627 122.339 118.700 0.019 0.000 2.408 62 N HA 0.651 5.391 4.740 -0.001 0.000 0.257 62 N C -0.912 174.609 175.510 0.019 0.000 1.064 62 N CA -0.399 52.663 53.050 0.021 0.000 0.952 62 N CB 1.371 39.865 38.487 0.012 0.000 1.093 62 N HN 0.470 nan 8.380 nan 0.000 0.490 63 V N -0.246 119.684 119.914 0.026 0.000 2.962 63 V HA 0.438 4.558 4.120 -0.001 0.000 0.313 63 V C 1.112 177.221 176.094 0.026 0.000 1.099 63 V CA -0.811 61.502 62.300 0.023 0.000 0.971 63 V CB 1.609 33.446 31.823 0.024 0.000 1.028 63 V HN 0.648 nan 8.190 nan 0.000 0.430 64 S N 1.805 117.520 115.700 0.024 0.000 2.383 64 S HA 0.017 4.487 4.470 -0.001 0.000 0.227 64 S C 0.754 175.376 174.600 0.037 0.000 1.026 64 S CA 0.929 59.144 58.200 0.026 0.000 0.981 64 S CB -0.388 62.826 63.200 0.023 0.000 0.818 64 S HN 1.262 nan 8.310 nan 0.000 0.472 65 R N -1.719 118.805 120.500 0.040 0.000 2.690 65 R HA 0.525 4.864 4.340 -0.001 0.000 0.269 65 R C -0.772 175.547 176.300 0.031 0.000 1.037 65 R CA -0.893 55.238 56.100 0.052 0.000 0.877 65 R CB 0.214 30.557 30.300 0.072 0.000 1.255 65 R HN -0.005 nan 8.270 nan 0.000 0.467 66 L N 0.529 121.749 121.223 -0.006 0.000 2.375 66 L HA 0.127 4.466 4.340 -0.001 0.000 0.215 66 L C -0.085 176.792 176.870 0.012 0.000 1.108 66 L CA 0.945 55.715 54.840 -0.117 0.000 0.830 66 L CB -0.367 41.353 42.059 -0.565 0.000 0.959 66 L HN 0.620 nan 8.230 nan 0.000 0.457 67 D N 0.833 121.331 120.400 0.163 0.000 2.472 67 D HA 0.206 4.846 4.640 -0.001 0.000 0.248 67 D C 1.317 177.706 176.300 0.147 0.000 1.174 67 D CA 1.129 55.270 54.000 0.236 0.000 0.883 67 D CB 0.714 41.654 40.800 0.233 0.000 1.149 67 D HN 0.315 nan 8.370 nan 0.000 0.488 68 G N 2.150 111.044 108.800 0.157 0.000 2.179 68 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 68 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 68 G C 0.455 175.395 174.900 0.067 0.000 0.977 68 G CA -0.280 44.881 45.100 0.103 0.000 0.641 68 G HN 0.493 nan 8.290 nan 0.000 0.533 69 L N 0.220 121.479 121.223 0.060 0.000 2.461 69 L HA 0.362 4.702 4.340 -0.001 0.000 0.272 69 L C 1.338 178.237 176.870 0.048 0.000 1.197 69 L CA -0.271 54.596 54.840 0.046 0.000 0.836 69 L CB 0.435 42.526 42.059 0.053 0.000 1.105 69 L HN 0.151 nan 8.230 nan 0.000 0.477 70 R N 1.562 122.093 120.500 0.052 0.000 2.254 70 R HA 0.467 4.807 4.340 -0.001 0.000 0.318 70 R C -0.659 175.760 176.300 0.199 0.000 1.031 70 R CA -0.354 55.799 56.100 0.089 0.000 0.905 70 R CB 1.329 31.659 30.300 0.049 0.000 1.050 70 R HN 0.512 nan 8.270 nan 0.000 0.456 71 V N 0.229 120.272 119.914 0.214 0.000 3.126 71 V HA 0.754 4.873 4.120 -0.001 0.000 0.314 71 V C -0.447 175.808 176.094 0.269 0.000 1.138 71 V CA -0.999 61.470 62.300 0.282 0.000 1.034 71 V CB 2.090 33.867 31.823 -0.077 0.000 1.075 71 V HN 0.843 nan 8.190 nan 0.000 0.442 72 R N 0.000 120.584 120.500 0.139 0.000 0.000 72 R HA 0.000 4.340 4.340 -0.001 0.000 0.000 72 R CA 0.000 56.010 56.100 -0.150 0.000 0.000 72 R CB 0.000 29.759 30.300 -0.902 0.000 0.000 72 R HN 0.000 nan 8.270 nan 0.000 0.000