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 1pug_1_B DATA FIRST_RESID 18 DATA SEQUENCE QEKMQKMQEE IAQLEVTGES GAGLVKVTIN GAHNCRRVEI DPSLLEDDKE DATA SEQUENCE MLEDLVAAAF NDAARRIEET QKEK 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.000 18 Q C 0.000 176.001 176.000 0.001 0.000 0.000 18 Q CA 0.000 55.803 55.803 0.001 0.000 0.000 18 Q CB 0.000 28.739 28.738 0.001 0.000 0.000 19 E N 1.818 122.019 120.200 0.001 0.000 2.151 19 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 19 E C -0.729 175.872 176.600 0.001 0.000 0.936 19 E CA -0.170 56.231 56.400 0.002 0.000 0.777 19 E CB 0.916 30.617 29.700 0.002 0.000 1.108 19 E HN 0.168 nan 8.360 nan 0.000 0.401 20 K N 4.522 124.923 120.400 0.001 0.000 2.761 20 K HA 0.165 4.485 4.320 -0.000 0.000 0.196 20 K C 0.573 177.174 176.600 0.002 0.000 1.134 20 K CA -0.070 56.217 56.287 0.001 0.000 1.082 20 K CB 0.374 32.874 32.500 0.000 0.000 0.768 20 K HN 0.422 nan 8.250 nan 0.000 0.475 21 M N 0.783 120.384 119.600 0.003 0.000 2.541 21 M HA 0.054 4.534 4.480 -0.000 0.000 0.252 21 M C 1.862 178.165 176.300 0.005 0.000 1.125 21 M CA 0.793 56.095 55.300 0.004 0.000 1.091 21 M CB 0.231 32.834 32.600 0.005 0.000 1.420 21 M HN 0.181 nan 8.290 nan 0.000 0.486 22 Q N 1.067 120.870 119.800 0.005 0.000 2.062 22 Q HA -0.192 4.148 4.340 -0.000 0.000 0.209 22 Q C 0.201 176.204 176.000 0.005 0.000 0.996 22 Q CA 1.396 57.202 55.803 0.005 0.000 0.859 22 Q CB 0.183 28.923 28.738 0.004 0.000 0.920 22 Q HN 0.270 nan 8.270 nan 0.000 0.415 23 K N -0.091 120.311 120.400 0.004 0.000 2.459 23 K HA 0.194 4.514 4.320 -0.000 0.000 0.218 23 K C 0.289 176.889 176.600 0.002 0.000 1.067 23 K CA -0.091 56.198 56.287 0.003 0.000 1.045 23 K CB 0.872 33.374 32.500 0.002 0.000 1.623 23 K HN 0.302 nan 8.250 nan 0.000 0.509 24 M N -0.405 119.196 119.600 0.002 0.000 1.630 24 M HA -0.045 4.435 4.480 -0.000 0.000 0.257 24 M C 0.747 177.047 176.300 -0.001 0.000 0.943 24 M CA 0.542 55.842 55.300 -0.001 0.000 0.983 24 M CB 0.544 33.143 32.600 -0.001 0.000 1.922 24 M HN 0.334 nan 8.290 nan 0.000 0.709 25 Q N 1.040 120.842 119.800 0.004 0.000 2.291 25 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 25 Q C 1.041 177.048 176.000 0.012 0.000 0.970 25 Q CA 1.444 57.252 55.803 0.009 0.000 0.876 25 Q CB 0.267 29.015 28.738 0.017 0.000 0.935 25 Q HN 0.576 nan 8.270 nan 0.000 0.455 26 E N -0.091 120.115 120.200 0.010 0.000 2.371 26 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 26 E C 1.254 177.857 176.600 0.005 0.000 1.012 26 E CA 0.416 56.823 56.400 0.010 0.000 0.860 26 E CB 0.194 29.899 29.700 0.009 0.000 0.811 26 E HN 0.383 nan 8.360 nan 0.000 0.502 27 E N 0.837 121.037 120.200 0.000 0.000 2.076 27 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 27 E C 2.112 178.706 176.600 -0.010 0.000 0.979 27 E CA 0.232 56.629 56.400 -0.004 0.000 0.807 27 E CB 0.182 29.878 29.700 -0.006 0.000 0.761 27 E HN 0.087 nan 8.360 nan 0.000 0.454 28 I N 1.247 121.810 120.570 -0.013 0.000 2.151 28 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 28 I C 2.435 178.538 176.117 -0.023 0.000 1.080 28 I CA 1.502 62.788 61.300 -0.024 0.000 1.339 28 I CB -1.104 36.879 38.000 -0.027 0.000 1.039 28 I HN 0.116 nan 8.210 nan 0.000 0.409 29 A N -0.140 122.679 122.820 -0.002 0.000 1.972 29 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 29 A C 2.162 179.753 177.584 0.011 0.000 1.169 29 A CA 1.358 53.405 52.037 0.016 0.000 0.635 29 A CB -0.431 18.590 19.000 0.035 0.000 0.810 29 A HN 0.556 nan 8.150 nan 0.000 0.446 30 Q N -1.090 118.713 119.800 0.004 0.000 2.302 30 Q HA 0.133 4.473 4.340 -0.000 0.000 0.202 30 Q C 0.818 176.814 176.000 -0.006 0.000 0.936 30 Q CA 0.015 55.820 55.803 0.002 0.000 0.886 30 Q CB -0.274 28.466 28.738 0.002 0.000 0.986 30 Q HN 0.697 nan 8.270 nan 0.000 0.487 31 L N 1.233 122.447 121.223 -0.015 0.000 2.461 31 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 31 L C -0.423 176.428 176.870 -0.032 0.000 1.197 31 L CA 0.410 55.236 54.840 -0.024 0.000 0.836 31 L CB 0.674 42.715 42.059 -0.030 0.000 1.105 31 L HN -0.110 nan 8.230 nan 0.000 0.477 32 E N 3.352 123.534 120.200 -0.031 0.000 2.224 32 E HA 0.554 4.904 4.350 -0.000 0.000 0.265 32 E C -1.356 175.219 176.600 -0.041 0.000 0.878 32 E CA -0.818 55.562 56.400 -0.034 0.000 0.759 32 E CB 2.020 31.709 29.700 -0.020 0.000 1.164 32 E HN 0.646 nan 8.360 nan 0.000 0.414 33 V N 0.287 120.168 119.914 -0.056 0.000 2.914 33 V HA 0.741 4.861 4.120 -0.000 0.000 0.314 33 V C -0.354 175.706 176.094 -0.057 0.000 1.084 33 V CA -0.755 61.510 62.300 -0.058 0.000 0.963 33 V CB 1.822 33.600 31.823 -0.076 0.000 1.025 33 V HN 0.697 nan 8.190 nan 0.000 0.432 34 T N 0.693 115.220 114.554 -0.045 0.000 2.772 34 T HA 0.752 5.102 4.350 -0.000 0.000 0.288 34 T C 0.320 174.994 174.700 -0.043 0.000 0.994 34 T CA 0.093 62.170 62.100 -0.038 0.000 0.951 34 T CB 0.722 69.577 68.868 -0.021 0.000 0.933 34 T HN 1.457 nan 8.240 nan 0.000 0.447 35 G N 2.151 110.919 108.800 -0.053 0.000 2.448 35 G HA2 0.602 4.562 3.960 -0.000 0.000 0.285 35 G HA3 0.602 4.562 3.960 -0.000 0.000 0.285 35 G C -0.722 174.169 174.900 -0.016 0.000 1.176 35 G CA -0.725 44.347 45.100 -0.047 0.000 0.852 35 G HN 0.792 nan 8.290 nan 0.000 0.530 36 E N -0.808 119.386 120.200 -0.009 0.000 2.393 36 E HA 0.597 4.947 4.350 -0.000 0.000 0.273 36 E C -0.773 175.832 176.600 0.008 0.000 0.918 36 E CA -0.810 55.591 56.400 0.002 0.000 0.773 36 E CB 2.395 32.094 29.700 -0.002 0.000 1.275 36 E HN 0.625 nan 8.360 nan 0.000 0.451 37 S N -1.306 114.402 115.700 0.014 0.000 2.671 37 S HA 0.673 5.143 4.470 -0.000 0.000 0.277 37 S C 0.594 175.202 174.600 0.012 0.000 1.165 37 S CA -0.332 57.877 58.200 0.015 0.000 0.822 37 S CB 1.489 64.703 63.200 0.023 0.000 1.150 37 S HN 0.961 nan 8.310 nan 0.000 0.479 38 G N 0.161 108.967 108.800 0.011 0.000 2.225 38 G HA2 0.162 4.122 3.960 -0.000 0.000 0.267 38 G HA3 0.162 4.122 3.960 -0.000 0.000 0.267 38 G C 0.794 175.698 174.900 0.007 0.000 1.024 38 G CA 0.662 45.767 45.100 0.009 0.000 0.784 38 G HN 2.434 nan 8.290 nan 0.000 0.507 39 A N -1.821 121.002 122.820 0.005 0.000 2.667 39 A HA 0.391 4.711 4.320 -0.000 0.000 0.298 39 A C 2.288 179.874 177.584 0.003 0.000 1.483 39 A CA 1.568 53.607 52.037 0.003 0.000 0.738 39 A CB -1.355 17.646 19.000 0.003 0.000 1.067 39 A HN 2.881 nan 8.150 nan 0.000 0.451 40 G N -2.535 106.267 108.800 0.004 0.000 2.213 40 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 40 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 40 G C 0.892 175.796 174.900 0.006 0.000 0.991 40 G CA 0.656 45.759 45.100 0.004 0.000 0.629 40 G HN 1.286 nan 8.290 nan 0.000 0.517 41 L N -0.083 121.144 121.223 0.008 0.000 2.141 41 L HA 0.176 4.516 4.340 -0.000 0.000 0.209 41 L C 1.062 177.939 176.870 0.012 0.000 1.094 41 L CA 1.125 55.971 54.840 0.009 0.000 0.763 41 L CB -0.111 41.953 42.059 0.009 0.000 0.908 41 L HN 0.203 nan 8.230 nan 0.000 0.437 42 V N -0.004 119.919 119.914 0.015 0.000 2.604 42 V HA 0.360 4.480 4.120 -0.000 0.000 0.305 42 V C -0.466 175.641 176.094 0.021 0.000 1.043 42 V CA -0.821 61.492 62.300 0.020 0.000 0.888 42 V CB 1.883 33.723 31.823 0.027 0.000 0.995 42 V HN 0.106 nan 8.190 nan 0.000 0.429 43 K N 3.277 123.691 120.400 0.022 0.000 2.464 43 K HA 0.826 5.146 4.320 -0.000 0.000 0.253 43 K C -1.795 174.823 176.600 0.030 0.000 0.933 43 K CA -0.834 55.465 56.287 0.019 0.000 0.801 43 K CB 2.984 35.490 32.500 0.011 0.000 1.271 43 K HN 0.353 nan 8.250 nan 0.000 0.430 44 V N 1.978 121.911 119.914 0.030 0.000 2.482 44 V HA 0.258 4.378 4.120 -0.000 0.000 0.295 44 V C -0.792 175.313 176.094 0.018 0.000 1.026 44 V CA -0.671 61.660 62.300 0.052 0.000 0.856 44 V CB 2.052 33.942 31.823 0.112 0.000 1.001 44 V HN 0.798 nan 8.190 nan 0.000 0.424 45 T N 7.050 121.616 114.554 0.022 0.000 2.749 45 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 45 T C -0.186 174.517 174.700 0.005 0.000 0.970 45 T CA -0.069 62.031 62.100 -0.000 0.000 0.980 45 T CB 0.748 69.618 68.868 0.004 0.000 0.924 45 T HN 0.684 nan 8.240 nan 0.000 0.456 46 I N 1.293 121.843 120.570 -0.033 0.000 3.145 46 I HA 0.793 4.963 4.170 -0.000 0.000 0.313 46 I C -0.937 175.154 176.117 -0.045 0.000 1.122 46 I CA -1.312 59.971 61.300 -0.027 0.000 0.987 46 I CB 2.448 40.398 38.000 -0.082 0.000 1.236 46 I HN 0.504 nan 8.210 nan 0.000 0.453 47 N N 1.810 120.496 118.700 -0.023 0.000 2.485 47 N HA 0.406 5.146 4.740 -0.000 0.000 0.280 47 N C 0.734 176.196 175.510 -0.080 0.000 1.205 47 N CA -0.319 52.711 53.050 -0.034 0.000 0.959 47 N CB 1.100 39.588 38.487 0.001 0.000 1.206 47 N HN 0.829 nan 8.380 nan 0.000 0.545 48 G N -1.273 107.474 108.800 -0.088 0.000 2.498 48 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.219 48 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.219 48 G C 0.927 175.782 174.900 -0.076 0.000 1.119 48 G CA 0.676 45.685 45.100 -0.152 0.000 0.766 48 G HN 0.826 nan 8.290 nan 0.000 0.552 49 A N 0.532 123.408 122.820 0.094 0.000 2.261 49 A HA 0.239 4.559 4.320 -0.000 0.000 0.208 49 A C 1.048 178.957 177.584 0.540 0.000 1.223 49 A CA 0.634 52.873 52.037 0.336 0.000 0.833 49 A CB -0.849 18.247 19.000 0.160 0.000 0.830 49 A HN 0.695 nan 8.150 nan 0.000 0.483 50 H N -1.584 117.503 119.070 0.027 0.000 3.100 50 H HA -0.191 4.365 4.556 -0.000 0.000 0.271 50 H C 0.404 175.789 175.328 0.095 0.000 1.116 50 H CA 0.577 56.664 56.048 0.065 0.000 1.177 50 H CB -1.930 27.889 29.762 0.095 0.000 1.294 50 H HN 0.719 nan 8.280 nan 0.000 0.334 51 N N 1.034 119.841 118.700 0.178 0.000 2.497 51 N HA 0.126 4.866 4.740 -0.000 0.000 0.268 51 N C -0.099 175.478 175.510 0.112 0.000 1.171 51 N CA 0.175 53.300 53.050 0.125 0.000 0.948 51 N CB 0.983 39.520 38.487 0.082 0.000 1.069 51 N HN 0.298 nan 8.380 nan 0.000 0.460 52 C N 5.701 125.076 119.300 0.125 0.000 2.303 52 C HA 0.362 4.822 4.460 -0.000 0.000 0.341 52 C C 1.800 176.834 174.990 0.073 0.000 1.244 52 C CA -0.647 58.443 59.018 0.120 0.000 1.765 52 C CB -0.531 27.301 27.740 0.153 0.000 2.379 52 C HN 0.782 nan 8.230 nan 0.000 0.530 53 R N 3.192 123.724 120.500 0.055 0.000 2.128 53 R HA 0.176 4.516 4.340 -0.000 0.000 0.211 53 R C 0.813 177.133 176.300 0.034 0.000 1.067 53 R CA 0.403 56.525 56.100 0.037 0.000 1.010 53 R CB 0.056 30.371 30.300 0.024 0.000 0.922 53 R HN 0.781 nan 8.270 nan 0.000 0.457 54 R N -0.005 120.518 120.500 0.038 0.000 2.664 54 R HA 0.361 4.701 4.340 -0.000 0.000 0.266 54 R C -1.964 174.359 176.300 0.040 0.000 1.046 54 R CA -0.413 55.706 56.100 0.032 0.000 0.885 54 R CB 1.895 32.208 30.300 0.022 0.000 1.254 54 R HN -0.115 nan 8.270 nan 0.000 0.465 55 V N 2.043 121.978 119.914 0.035 0.000 2.789 55 V HA 0.497 4.617 4.120 -0.000 0.000 0.311 55 V C -1.009 175.101 176.094 0.026 0.000 1.073 55 V CA -0.716 61.608 62.300 0.038 0.000 0.921 55 V CB 2.139 33.986 31.823 0.041 0.000 1.009 55 V HN 0.792 nan 8.190 nan 0.000 0.426 56 E N 4.184 124.399 120.200 0.024 0.000 2.265 56 E HA 0.588 4.938 4.350 -0.000 0.000 0.262 56 E C -1.498 175.113 176.600 0.017 0.000 0.889 56 E CA -0.390 56.021 56.400 0.018 0.000 0.789 56 E CB 2.637 32.346 29.700 0.014 0.000 1.221 56 E HN 0.518 nan 8.360 nan 0.000 0.414 57 I N 2.225 122.804 120.570 0.015 0.000 2.418 57 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 57 I C -0.125 175.998 176.117 0.010 0.000 1.008 57 I CA -0.763 60.545 61.300 0.013 0.000 1.104 57 I CB 1.533 39.541 38.000 0.013 0.000 1.264 57 I HN 0.465 nan 8.210 nan 0.000 0.438 58 D N 8.409 128.815 120.400 0.009 0.000 2.458 58 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 58 D C -1.612 174.692 176.300 0.006 0.000 1.146 58 D CA -1.050 52.955 54.000 0.007 0.000 0.877 58 D CB 1.737 42.541 40.800 0.007 0.000 1.176 58 D HN 0.232 nan 8.370 nan 0.000 0.461 59 P HA -0.212 nan 4.420 nan 0.000 0.216 59 P C 1.464 178.767 177.300 0.004 0.000 1.154 59 P CA 1.575 64.678 63.100 0.005 0.000 0.865 59 P CB -0.021 31.682 31.700 0.004 0.000 0.789 60 S N -0.648 115.055 115.700 0.004 0.000 2.423 60 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 60 S C 1.757 176.359 174.600 0.004 0.000 1.028 60 S CA 1.328 59.530 58.200 0.004 0.000 1.000 60 S CB -1.672 61.530 63.200 0.004 0.000 0.797 60 S HN 0.165 nan 8.310 nan 0.000 0.487 61 L N 0.304 121.530 121.223 0.005 0.000 2.492 61 L HA 0.208 4.548 4.340 -0.000 0.000 0.223 61 L C 2.133 179.006 176.870 0.004 0.000 1.132 61 L CA 0.265 55.108 54.840 0.005 0.000 0.850 61 L CB -0.386 41.677 42.059 0.007 0.000 0.966 61 L HN 0.305 nan 8.230 nan 0.000 0.454 62 L N -0.094 121.131 121.223 0.004 0.000 2.209 62 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 62 L C 2.474 179.346 176.870 0.003 0.000 1.094 62 L CA 0.740 55.582 54.840 0.003 0.000 0.790 62 L CB -0.585 41.476 42.059 0.003 0.000 0.932 62 L HN 0.440 nan 8.230 nan 0.000 0.447 63 E N 0.902 121.103 120.200 0.003 0.000 2.054 63 E HA -0.351 3.999 4.350 -0.000 0.000 0.225 63 E C 0.921 177.522 176.600 0.002 0.000 1.048 63 E CA 2.356 58.757 56.400 0.002 0.000 0.899 63 E CB -0.234 29.468 29.700 0.002 0.000 0.801 63 E HN 0.293 nan 8.360 nan 0.000 0.495 64 D N 0.224 120.625 120.400 0.002 0.000 2.497 64 D HA 0.029 4.669 4.640 -0.000 0.000 0.256 64 D C -1.012 175.289 176.300 0.002 0.000 1.273 64 D CA 0.347 54.348 54.000 0.002 0.000 0.812 64 D CB 0.278 41.079 40.800 0.002 0.000 1.190 64 D HN 0.273 nan 8.370 nan 0.000 0.524 65 D N 0.169 120.570 120.400 0.002 0.000 2.973 65 D HA 0.108 4.748 4.640 -0.000 0.000 0.263 65 D C 1.228 177.530 176.300 0.003 0.000 1.266 65 D CA -0.372 53.630 54.000 0.003 0.000 0.975 65 D CB 0.850 41.652 40.800 0.003 0.000 1.032 65 D HN -0.015 nan 8.370 nan 0.000 0.510 66 K N 0.786 121.187 120.400 0.002 0.000 2.057 66 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 66 K C 1.242 177.843 176.600 0.001 0.000 1.050 66 K CA 1.219 57.506 56.287 0.001 0.000 0.935 66 K CB 0.227 32.727 32.500 -0.000 0.000 0.715 66 K HN 0.108 nan 8.250 nan 0.000 0.439 67 E N 0.040 120.241 120.200 0.001 0.000 2.106 67 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 67 E C 1.955 178.557 176.600 0.003 0.000 0.984 67 E CA 1.090 57.491 56.400 0.001 0.000 0.806 67 E CB 0.012 29.713 29.700 0.001 0.000 0.750 67 E HN 0.236 nan 8.360 nan 0.000 0.458 68 M N 0.120 119.722 119.600 0.004 0.000 2.099 68 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 68 M C 2.251 178.556 176.300 0.007 0.000 1.067 68 M CA 1.033 56.337 55.300 0.006 0.000 1.124 68 M CB -0.490 32.114 32.600 0.005 0.000 1.353 68 M HN 0.243 nan 8.290 nan 0.000 0.410 69 L N 0.787 122.013 121.223 0.006 0.000 2.046 69 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 69 L C 1.932 178.807 176.870 0.008 0.000 1.077 69 L CA 1.959 56.804 54.840 0.008 0.000 0.747 69 L CB -0.731 41.331 42.059 0.006 0.000 0.896 69 L HN 0.324 nan 8.230 nan 0.000 0.432 70 E N -0.400 119.802 120.200 0.004 0.000 2.058 70 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 70 E C 1.826 178.430 176.600 0.006 0.000 0.997 70 E CA 1.442 57.843 56.400 0.002 0.000 0.801 70 E CB -0.262 29.437 29.700 -0.003 0.000 0.746 70 E HN 0.578 nan 8.360 nan 0.000 0.450 71 D N 0.625 121.030 120.400 0.008 0.000 2.144 71 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 71 D C 2.038 178.351 176.300 0.021 0.000 0.984 71 D CA 0.823 54.831 54.000 0.013 0.000 0.834 71 D CB -0.128 40.679 40.800 0.011 0.000 0.955 71 D HN 0.172 nan 8.370 nan 0.000 0.465 72 L N 0.233 121.468 121.223 0.020 0.000 2.109 72 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 72 L C 2.533 179.425 176.870 0.037 0.000 1.086 72 L CA 0.408 55.263 54.840 0.026 0.000 0.760 72 L CB -0.241 41.830 42.059 0.020 0.000 0.910 72 L HN -0.081 nan 8.230 nan 0.000 0.437 73 V N 0.199 120.133 119.914 0.033 0.000 2.287 73 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 73 V C 2.770 178.907 176.094 0.071 0.000 1.053 73 V CA 1.952 64.280 62.300 0.047 0.000 1.027 73 V CB -0.972 30.867 31.823 0.027 0.000 0.646 73 V HN 0.495 nan 8.190 nan 0.000 0.447 74 A N -0.022 122.828 122.820 0.050 0.000 1.877 74 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 74 A C 2.439 180.095 177.584 0.121 0.000 1.186 74 A CA 2.162 54.239 52.037 0.066 0.000 0.620 74 A CB -0.873 18.145 19.000 0.030 0.000 0.822 74 A HN 0.590 nan 8.150 nan 0.000 0.443 75 A N -0.234 122.634 122.820 0.081 0.000 1.940 75 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 75 A C 2.468 180.099 177.584 0.078 0.000 1.176 75 A CA 2.163 54.243 52.037 0.071 0.000 0.631 75 A CB -0.916 18.108 19.000 0.041 0.000 0.814 75 A HN 1.064 nan 8.150 nan 0.000 0.446 76 A N -1.452 121.420 122.820 0.086 0.000 1.929 76 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 76 A C 2.019 179.659 177.584 0.093 0.000 1.176 76 A CA 1.375 53.455 52.037 0.071 0.000 0.628 76 A CB -0.653 18.384 19.000 0.061 0.000 0.816 76 A HN 0.656 nan 8.150 nan 0.000 0.444 77 F N 1.534 121.485 119.950 0.001 0.000 2.134 77 F HA -0.204 4.324 4.527 0.000 0.000 0.299 77 F C 1.988 177.787 175.800 -0.001 0.000 1.097 77 F CA 2.046 60.047 58.000 0.002 0.000 1.264 77 F CB -0.151 38.853 39.000 0.007 0.000 1.001 77 F HN 0.203 nan 8.300 nan 0.000 0.479 78 N N 0.530 119.339 118.700 0.182 0.000 2.244 78 N HA -0.189 4.551 4.740 -0.000 0.000 0.183 78 N C 1.495 176.974 175.510 -0.052 0.000 1.016 78 N CA 1.523 54.613 53.050 0.068 0.000 0.866 78 N CB -0.723 37.843 38.487 0.133 0.000 0.980 78 N HN 0.434 nan 8.380 nan 0.000 0.430 79 D N 0.587 120.964 120.400 -0.038 0.000 2.123 79 D HA -0.046 4.594 4.640 -0.000 0.000 0.196 79 D C 1.782 178.015 176.300 -0.111 0.000 0.992 79 D CA 1.336 55.302 54.000 -0.055 0.000 0.833 79 D CB -0.047 40.736 40.800 -0.029 0.000 0.954 79 D HN 0.226 nan 8.370 nan 0.000 0.455 80 A N 0.394 123.109 122.820 -0.175 0.000 1.877 80 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 80 A C 2.366 179.784 177.584 -0.277 0.000 1.186 80 A CA 2.185 54.085 52.037 -0.229 0.000 0.620 80 A CB -1.082 17.738 19.000 -0.300 0.000 0.822 80 A HN 0.318 nan 8.150 nan 0.000 0.443 81 A N 0.653 123.245 122.820 -0.380 0.000 1.930 81 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 81 A C 2.166 179.646 177.584 -0.174 0.000 1.175 81 A CA 1.814 53.655 52.037 -0.327 0.000 0.627 81 A CB -0.456 18.355 19.000 -0.315 0.000 0.815 81 A HN 0.718 nan 8.150 nan 0.000 0.443 82 R N -0.329 120.096 120.500 -0.126 0.000 2.115 82 R HA 0.010 4.350 4.340 -0.000 0.000 0.226 82 R C 1.980 178.235 176.300 -0.076 0.000 1.100 82 R CA 1.351 57.405 56.100 -0.077 0.000 0.980 82 R CB -0.426 29.846 30.300 -0.047 0.000 0.875 82 R HN 0.422 nan 8.270 nan 0.000 0.445 83 R N 0.673 121.121 120.500 -0.087 0.000 2.081 83 R HA 0.030 4.370 4.340 -0.000 0.000 0.235 83 R C 2.264 178.514 176.300 -0.083 0.000 1.131 83 R CA 1.754 57.809 56.100 -0.076 0.000 0.960 83 R CB -0.558 29.698 30.300 -0.073 0.000 0.856 83 R HN 0.209 nan 8.270 nan 0.000 0.436 84 I N 0.686 121.187 120.570 -0.114 0.000 2.335 84 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 84 I C 2.389 178.449 176.117 -0.094 0.000 1.129 84 I CA 1.248 62.477 61.300 -0.118 0.000 1.402 84 I CB -0.067 37.830 38.000 -0.172 0.000 1.069 84 I HN 0.183 nan 8.210 nan 0.000 0.424 85 E N 1.023 121.172 120.200 -0.085 0.000 2.033 85 E HA -0.187 4.163 4.350 -0.000 0.000 0.189 85 E C 1.984 178.558 176.600 -0.043 0.000 0.979 85 E CA 1.130 57.494 56.400 -0.060 0.000 0.802 85 E CB -0.079 29.591 29.700 -0.050 0.000 0.763 85 E HN 0.294 nan 8.360 nan 0.000 0.449 86 E N -0.638 119.538 120.200 -0.041 0.000 2.236 86 E HA -0.256 4.094 4.350 -0.000 0.000 0.205 86 E C 1.712 178.292 176.600 -0.032 0.000 1.028 86 E CA 1.669 58.049 56.400 -0.033 0.000 0.827 86 E CB -0.111 29.569 29.700 -0.035 0.000 0.735 86 E HN 0.261 nan 8.360 nan 0.000 0.470 87 T N 0.130 114.660 114.554 -0.040 0.000 2.896 87 T HA -0.129 4.221 4.350 -0.000 0.000 0.263 87 T C 1.644 176.326 174.700 -0.030 0.000 1.050 87 T CA 1.355 63.434 62.100 -0.036 0.000 1.140 87 T CB 0.028 68.870 68.868 -0.043 0.000 0.877 87 T HN 0.343 nan 8.240 nan 0.000 0.457 88 Q N -0.075 119.705 119.800 -0.032 0.000 2.247 88 Q HA 0.326 4.666 4.340 -0.000 0.000 0.204 88 Q C 1.733 177.722 176.000 -0.018 0.000 0.872 88 Q CA 0.246 56.034 55.803 -0.024 0.000 0.951 88 Q CB 0.154 28.876 28.738 -0.026 0.000 1.099 88 Q HN 0.186 nan 8.270 nan 0.000 0.501 89 K N 1.656 122.045 120.400 -0.019 0.000 1.984 89 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 89 K C 2.053 178.646 176.600 -0.012 0.000 1.046 89 K CA 1.867 58.145 56.287 -0.015 0.000 0.934 89 K CB 0.118 32.609 32.500 -0.015 0.000 0.717 89 K HN 0.527 nan 8.250 nan 0.000 0.438 90 E N 0.801 120.993 120.200 -0.013 0.000 2.106 90 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 90 E C 0.212 176.806 176.600 -0.010 0.000 0.984 90 E CA 0.846 57.239 56.400 -0.011 0.000 0.806 90 E CB 0.026 29.718 29.700 -0.012 0.000 0.750 90 E HN 0.111 nan 8.360 nan 0.000 0.458 91 K N 0.000 120.393 120.400 -0.011 0.000 0.000 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 91 K CA 0.000 56.281 56.287 -0.009 0.000 0.000 91 K CB 0.000 32.493 32.500 -0.011 0.000 0.000 91 K HN 0.000 nan 8.250 nan 0.000 0.000