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 1szt_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGIVQQQNNL LRAIEAQQHL LQLTVWGIKQ LQARSGGRGG WMEWDREINN DATA SEQUENCE YTSLIHSLIE ESQNQQEK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 G N 1.629 110.428 108.800 -0.001 0.000 4.430 2 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.332 2 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.332 2 G C 0.991 175.891 174.900 -0.001 0.000 1.338 2 G CA 0.684 45.784 45.100 -0.001 0.000 1.024 2 G HN 1.392 nan 8.290 nan 0.000 0.750 3 I N 1.410 121.979 120.570 -0.001 0.000 2.208 3 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 3 I C 2.876 178.993 176.117 -0.001 0.000 1.097 3 I CA 1.856 63.156 61.300 -0.001 0.000 1.363 3 I CB -0.554 37.446 38.000 -0.001 0.000 1.051 3 I HN 0.305 nan 8.210 nan 0.000 0.413 4 V N -0.095 119.819 119.914 -0.001 0.000 2.427 4 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 4 V C 2.380 178.473 176.094 -0.002 0.000 1.051 4 V CA 1.366 63.665 62.300 -0.002 0.000 1.048 4 V CB -0.699 31.123 31.823 -0.002 0.000 0.666 4 V HN 0.410 nan 8.190 nan 0.000 0.456 5 Q N -0.376 119.423 119.800 -0.002 0.000 2.224 5 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 5 Q C 2.274 178.273 176.000 -0.002 0.000 0.970 5 Q CA 1.041 56.843 55.803 -0.002 0.000 0.865 5 Q CB -0.449 28.288 28.738 -0.001 0.000 0.922 5 Q HN 0.539 nan 8.270 nan 0.000 0.445 6 Q N 0.707 120.506 119.800 -0.001 0.000 2.124 6 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 6 Q C 1.587 177.586 176.000 -0.002 0.000 0.977 6 Q CA 1.347 57.150 55.803 -0.001 0.000 0.850 6 Q CB 0.068 28.805 28.738 -0.001 0.000 0.901 6 Q HN 0.501 nan 8.270 nan 0.000 0.429 7 Q N -0.430 119.369 119.800 -0.002 0.000 2.472 7 Q HA 0.003 4.343 4.340 -0.000 0.000 0.208 7 Q C 1.640 177.638 176.000 -0.004 0.000 0.958 7 Q CA 0.112 55.913 55.803 -0.003 0.000 0.932 7 Q CB 0.143 28.880 28.738 -0.003 0.000 1.007 7 Q HN 0.351 nan 8.270 nan 0.000 0.508 8 N N 1.029 119.727 118.700 -0.004 0.000 2.047 8 N HA -0.138 4.602 4.740 -0.000 0.000 0.193 8 N C 1.152 176.659 175.510 -0.005 0.000 1.055 8 N CA 1.571 54.619 53.050 -0.004 0.000 0.847 8 N CB 0.014 38.499 38.487 -0.003 0.000 1.038 8 N HN 0.355 nan 8.380 nan 0.000 0.427 9 N N 0.965 119.663 118.700 -0.003 0.000 2.520 9 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 9 N C 1.488 176.996 175.510 -0.004 0.000 1.068 9 N CA 0.380 53.428 53.050 -0.003 0.000 0.911 9 N CB -0.397 38.090 38.487 -0.001 0.000 0.961 9 N HN 0.204 nan 8.380 nan 0.000 0.446 10 L N -0.126 121.095 121.223 -0.004 0.000 2.072 10 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 10 L C 2.009 178.875 176.870 -0.008 0.000 1.079 10 L CA 0.969 55.806 54.840 -0.005 0.000 0.752 10 L CB -0.768 41.288 42.059 -0.004 0.000 0.906 10 L HN 0.243 nan 8.230 nan 0.000 0.436 11 L N -0.963 120.255 121.223 -0.010 0.000 2.072 11 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 11 L C 2.652 179.510 176.870 -0.021 0.000 1.079 11 L CA 1.463 56.294 54.840 -0.015 0.000 0.752 11 L CB -0.475 41.575 42.059 -0.015 0.000 0.906 11 L HN 0.138 nan 8.230 nan 0.000 0.436 12 R N -0.493 119.997 120.500 -0.015 0.000 2.091 12 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 12 R C 2.213 178.505 176.300 -0.013 0.000 1.136 12 R CA 1.381 57.472 56.100 -0.014 0.000 0.959 12 R CB -0.694 29.602 30.300 -0.006 0.000 0.856 12 R HN 0.529 nan 8.270 nan 0.000 0.437 13 A N 1.000 123.815 122.820 -0.009 0.000 1.933 13 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 13 A C 2.122 179.699 177.584 -0.012 0.000 1.175 13 A CA 1.218 53.252 52.037 -0.005 0.000 0.628 13 A CB -0.387 18.612 19.000 -0.002 0.000 0.814 13 A HN 0.201 nan 8.150 nan 0.000 0.444 14 I N -0.601 119.958 120.570 -0.019 0.000 2.439 14 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 14 I C 2.373 178.460 176.117 -0.050 0.000 1.139 14 I CA 1.065 62.350 61.300 -0.024 0.000 1.438 14 I CB -0.246 37.743 38.000 -0.018 0.000 1.085 14 I HN 0.418 nan 8.210 nan 0.000 0.427 15 E N 0.867 121.024 120.200 -0.071 0.000 2.106 15 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 15 E C 2.301 178.776 176.600 -0.208 0.000 0.984 15 E CA 1.206 57.518 56.400 -0.147 0.000 0.806 15 E CB -0.105 29.519 29.700 -0.126 0.000 0.750 15 E HN 0.501 nan 8.360 nan 0.000 0.458 16 A N 1.214 123.987 122.820 -0.079 0.000 1.929 16 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 16 A C 2.025 179.617 177.584 0.014 0.000 1.176 16 A CA 0.943 52.982 52.037 0.004 0.000 0.628 16 A CB -0.233 18.790 19.000 0.038 0.000 0.816 16 A HN 0.134 nan 8.150 nan 0.000 0.444 17 Q N -1.054 118.741 119.800 -0.007 0.000 2.224 17 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 17 Q C 2.178 178.184 176.000 0.011 0.000 0.970 17 Q CA 1.069 56.879 55.803 0.011 0.000 0.865 17 Q CB -0.116 28.624 28.738 0.004 0.000 0.922 17 Q HN 0.532 nan 8.270 nan 0.000 0.445 18 Q N 0.186 119.964 119.800 -0.038 0.000 2.084 18 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 18 Q C 1.550 177.569 176.000 0.031 0.000 0.978 18 Q CA 1.666 57.455 55.803 -0.023 0.000 0.844 18 Q CB -0.246 28.444 28.738 -0.079 0.000 0.898 18 Q HN 0.622 nan 8.270 nan 0.000 0.426 19 H N -0.644 118.451 119.070 0.042 0.000 2.357 19 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 19 H C 2.045 177.391 175.328 0.030 0.000 1.082 19 H CA 0.824 56.888 56.048 0.027 0.000 1.342 19 H CB 0.135 29.898 29.762 0.001 0.000 1.389 19 H HN 0.126 nan 8.280 nan 0.000 0.511 20 L N 0.374 121.690 121.223 0.155 0.000 2.275 20 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 20 L C 1.740 178.670 176.870 0.099 0.000 1.119 20 L CA 0.265 55.168 54.840 0.105 0.000 0.790 20 L CB 0.044 42.149 42.059 0.076 0.000 0.919 20 L HN 0.297 nan 8.230 nan 0.000 0.443 21 L N -0.520 120.759 121.223 0.093 0.000 2.068 21 L HA -0.182 4.158 4.340 -0.000 0.000 0.204 21 L C 2.415 179.352 176.870 0.112 0.000 1.076 21 L CA 1.691 56.582 54.840 0.085 0.000 0.753 21 L CB -0.827 41.266 42.059 0.057 0.000 0.910 21 L HN 0.257 nan 8.230 nan 0.000 0.439 22 Q N -1.371 118.505 119.800 0.126 0.000 2.124 22 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 22 Q C 2.085 178.191 176.000 0.177 0.000 0.977 22 Q CA 1.165 57.054 55.803 0.144 0.000 0.850 22 Q CB -0.083 28.743 28.738 0.147 0.000 0.901 22 Q HN 0.257 nan 8.270 nan 0.000 0.429 23 L N -0.409 120.902 121.223 0.147 0.000 2.093 23 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 23 L C 2.169 179.175 176.870 0.227 0.000 1.085 23 L CA 1.734 56.672 54.840 0.163 0.000 0.755 23 L CB -0.642 41.477 42.059 0.099 0.000 0.904 23 L HN 0.172 nan 8.230 nan 0.000 0.435 24 T N -1.620 113.039 114.554 0.176 0.000 2.770 24 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 24 T C 1.990 176.809 174.700 0.198 0.000 1.039 24 T CA 1.401 63.598 62.100 0.163 0.000 1.142 24 T CB -0.089 68.854 68.868 0.125 0.000 0.868 24 T HN 0.059 nan 8.240 nan 0.000 0.435 25 V N -0.084 119.957 119.914 0.211 0.000 2.287 25 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 25 V C 2.003 178.260 176.094 0.272 0.000 1.053 25 V CA 1.591 64.036 62.300 0.243 0.000 1.027 25 V CB -0.582 31.346 31.823 0.176 0.000 0.646 25 V HN 0.616 nan 8.190 nan 0.000 0.447 26 W N 1.164 122.517 121.300 0.089 0.000 2.342 26 W HA -0.104 4.556 4.660 0.000 0.000 0.297 26 W C 2.346 178.897 176.519 0.052 0.000 1.213 26 W CA 1.791 59.177 57.345 0.068 0.000 1.251 26 W CB -0.698 28.792 29.460 0.051 0.000 1.136 26 W HN 0.265 nan 8.180 nan 0.000 0.526 27 G N -0.096 108.827 108.800 0.206 0.000 2.443 27 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 27 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 27 G C 1.476 176.350 174.900 -0.043 0.000 1.131 27 G CA 1.142 46.279 45.100 0.061 0.000 0.775 27 G HN 0.315 nan 8.290 nan 0.000 0.547 28 I N -0.393 120.184 120.570 0.011 0.000 2.406 28 I HA -0.010 4.160 4.170 -0.000 0.000 0.249 28 I C 2.720 178.745 176.117 -0.155 0.000 1.122 28 I CA 0.669 61.947 61.300 -0.036 0.000 1.431 28 I CB 0.010 38.073 38.000 0.106 0.000 1.087 28 I HN -0.016 nan 8.210 nan 0.000 0.424 29 K N 0.786 121.109 120.400 -0.129 0.000 1.987 29 K HA -0.217 4.103 4.320 -0.000 0.000 0.216 29 K C 2.135 178.546 176.600 -0.314 0.000 1.051 29 K CA 1.595 57.755 56.287 -0.212 0.000 0.942 29 K CB -0.422 31.951 32.500 -0.211 0.000 0.722 29 K HN 0.215 nan 8.250 nan 0.000 0.444 30 Q N -0.108 119.452 119.800 -0.401 0.000 2.152 30 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 30 Q C 1.969 177.809 176.000 -0.266 0.000 0.985 30 Q CA 1.172 56.755 55.803 -0.367 0.000 0.863 30 Q CB -0.329 28.139 28.738 -0.450 0.000 0.904 30 Q HN 0.200 nan 8.270 nan 0.000 0.422 31 L N 0.660 121.735 121.223 -0.246 0.000 2.376 31 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 31 L C 2.103 178.814 176.870 -0.264 0.000 1.133 31 L CA 1.471 56.184 54.840 -0.211 0.000 0.816 31 L CB -0.311 41.644 42.059 -0.174 0.000 0.933 31 L HN 0.200 nan 8.230 nan 0.000 0.449 32 Q N -1.950 117.643 119.800 -0.346 0.000 2.376 32 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 32 Q C 2.199 178.002 176.000 -0.328 0.000 0.921 32 Q CA 0.731 56.261 55.803 -0.455 0.000 0.911 32 Q CB 0.103 28.401 28.738 -0.734 0.000 1.032 32 Q HN 0.489 nan 8.270 nan 0.000 0.510 33 A N 0.949 123.614 122.820 -0.258 0.000 1.975 33 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 33 A C 1.891 179.387 177.584 -0.147 0.000 1.170 33 A CA 0.512 52.438 52.037 -0.185 0.000 0.656 33 A CB -0.062 18.836 19.000 -0.170 0.000 0.821 33 A HN 0.129 nan 8.150 nan 0.000 0.449 34 R N 0.372 120.781 120.500 -0.152 0.000 2.070 34 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 34 R C 2.495 178.733 176.300 -0.104 0.000 1.137 34 R CA 1.749 57.779 56.100 -0.116 0.000 0.945 34 R CB -0.540 29.692 30.300 -0.114 0.000 0.845 34 R HN 0.536 nan 8.270 nan 0.000 0.430 35 S N -0.401 115.224 115.700 -0.125 0.000 2.368 35 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 35 S C 1.322 175.871 174.600 -0.085 0.000 1.044 35 S CA 1.335 59.471 58.200 -0.106 0.000 1.062 35 S CB -0.361 62.757 63.200 -0.137 0.000 0.931 35 S HN 0.687 nan 8.310 nan 0.000 0.440 36 G N 0.401 109.143 108.800 -0.097 0.000 2.857 36 G HA2 0.275 4.235 3.960 -0.000 0.000 0.166 36 G HA3 0.275 4.235 3.960 -0.000 0.000 0.166 36 G C -0.160 174.707 174.900 -0.055 0.000 1.060 36 G CA -0.560 44.499 45.100 -0.067 0.000 0.976 36 G HN 0.770 nan 8.290 nan 0.000 0.549 37 G N 0.645 109.400 108.800 -0.075 0.000 3.102 37 G HA2 0.518 4.478 3.960 -0.000 0.000 0.345 37 G HA3 0.518 4.478 3.960 -0.000 0.000 0.345 37 G C 0.534 175.430 174.900 -0.007 0.000 1.200 37 G CA -0.847 44.233 45.100 -0.035 0.000 1.163 37 G HN 0.509 nan 8.290 nan 0.000 0.465 38 R N 1.997 122.502 120.500 0.008 0.000 4.980 38 R HA 0.375 4.715 4.340 -0.000 0.000 0.190 38 R C 1.098 177.424 176.300 0.044 0.000 2.095 38 R CA 0.597 56.708 56.100 0.018 0.000 1.717 38 R CB -0.298 30.010 30.300 0.012 0.000 1.337 38 R HN 0.736 nan 8.270 nan 0.000 0.820 39 G N -0.902 107.942 108.800 0.073 0.000 2.298 39 G HA2 0.104 4.064 3.960 -0.000 0.000 0.309 39 G HA3 0.104 4.064 3.960 -0.000 0.000 0.309 39 G C 0.205 175.203 174.900 0.163 0.000 1.279 39 G CA -0.356 44.809 45.100 0.108 0.000 1.042 39 G HN 0.403 nan 8.290 nan 0.000 0.480 40 G N -1.743 107.139 108.800 0.138 0.000 2.283 40 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.280 40 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.280 40 G C 0.742 175.762 174.900 0.199 0.000 1.029 40 G CA 1.486 46.660 45.100 0.124 0.000 0.840 40 G HN 1.870 nan 8.290 nan 0.000 0.505 41 W N -2.071 119.251 121.300 0.037 0.000 0.903 41 W HA 0.151 4.810 4.660 -0.000 0.000 0.154 41 W C 1.125 177.742 176.519 0.164 0.000 0.665 41 W CA 0.471 57.855 57.345 0.066 0.000 0.570 41 W CB -0.396 29.056 29.460 -0.013 0.000 0.751 41 W HN 0.180 nan 8.180 nan 0.000 0.413 42 M N 0.993 120.783 119.600 0.318 0.000 2.446 42 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 42 M C 1.304 177.723 176.300 0.199 0.000 1.066 42 M CA 1.545 56.991 55.300 0.244 0.000 1.087 42 M CB -0.592 32.099 32.600 0.152 0.000 1.406 42 M HN -0.258 nan 8.290 nan 0.000 0.459 43 E N -2.390 117.913 120.200 0.171 0.000 2.474 43 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 43 E C 1.500 178.192 176.600 0.154 0.000 1.041 43 E CA 0.213 56.681 56.400 0.114 0.000 0.874 43 E CB -0.369 29.367 29.700 0.059 0.000 0.914 43 E HN 0.657 nan 8.360 nan 0.000 0.498 44 W N 1.018 122.337 121.300 0.033 0.000 2.576 44 W HA 0.024 4.684 4.660 -0.000 0.000 0.275 44 W C 0.788 177.388 176.519 0.135 0.000 1.241 44 W CA 0.771 58.149 57.345 0.055 0.000 1.328 44 W CB 0.431 29.907 29.460 0.027 0.000 1.092 44 W HN -0.097 nan 8.180 nan 0.000 0.586 45 D N -0.071 120.485 120.400 0.260 0.000 2.194 45 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 45 D C 2.078 178.360 176.300 -0.029 0.000 0.964 45 D CA 0.948 54.990 54.000 0.069 0.000 0.846 45 D CB -0.476 40.447 40.800 0.204 0.000 0.962 45 D HN 0.205 nan 8.370 nan 0.000 0.490 46 R N 1.133 121.641 120.500 0.014 0.000 2.152 46 R HA -0.121 4.218 4.340 -0.000 0.000 0.232 46 R C 1.482 177.736 176.300 -0.078 0.000 1.117 46 R CA 1.053 57.140 56.100 -0.022 0.000 0.981 46 R CB 0.154 30.456 30.300 0.003 0.000 0.870 46 R HN 0.280 nan 8.270 nan 0.000 0.451 47 E N 0.286 120.425 120.200 -0.102 0.000 2.086 47 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 47 E C 2.081 178.640 176.600 -0.069 0.000 0.975 47 E CA 1.201 57.542 56.400 -0.098 0.000 0.813 47 E CB -0.218 29.445 29.700 -0.062 0.000 0.768 47 E HN 0.472 nan 8.360 nan 0.000 0.457 48 I N 0.157 120.606 120.570 -0.202 0.000 2.394 48 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 48 I C 1.739 177.798 176.117 -0.097 0.000 1.136 48 I CA 1.229 62.428 61.300 -0.169 0.000 1.425 48 I CB -0.190 37.591 38.000 -0.366 0.000 1.079 48 I HN -0.147 nan 8.210 nan 0.000 0.425 49 N N 2.071 120.707 118.700 -0.107 0.000 2.142 49 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 49 N C 1.533 176.978 175.510 -0.110 0.000 1.023 49 N CA 1.531 54.528 53.050 -0.089 0.000 0.852 49 N CB -0.648 37.803 38.487 -0.060 0.000 0.998 49 N HN 0.493 nan 8.380 nan 0.000 0.424 50 N N -0.105 118.509 118.700 -0.144 0.000 2.396 50 N HA -0.088 4.652 4.740 -0.000 0.000 0.180 50 N C 1.192 176.546 175.510 -0.261 0.000 1.028 50 N CA 0.610 53.531 53.050 -0.215 0.000 0.893 50 N CB -0.285 38.025 38.487 -0.294 0.000 0.967 50 N HN 0.361 nan 8.380 nan 0.000 0.440 51 Y N 0.860 121.092 120.300 -0.114 0.000 2.448 51 Y HA 0.101 4.651 4.550 -0.000 0.000 0.289 51 Y C 2.279 178.097 175.900 -0.136 0.000 1.114 51 Y CA 0.670 58.705 58.100 -0.107 0.000 1.235 51 Y CB -0.260 38.136 38.460 -0.106 0.000 1.045 51 Y HN -0.002 nan 8.280 nan 0.000 0.554 52 T N -1.256 113.267 114.554 -0.051 0.000 2.857 52 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 52 T C 2.130 176.608 174.700 -0.369 0.000 1.048 52 T CA 1.677 63.628 62.100 -0.248 0.000 1.139 52 T CB -0.245 68.450 68.868 -0.289 0.000 0.874 52 T HN 0.203 nan 8.240 nan 0.000 0.455 53 S N 1.562 117.137 115.700 -0.209 0.000 2.371 53 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 53 S C 1.958 176.531 174.600 -0.046 0.000 1.029 53 S CA 0.579 58.705 58.200 -0.123 0.000 0.978 53 S CB -0.434 62.716 63.200 -0.083 0.000 0.833 53 S HN 0.338 nan 8.310 nan 0.000 0.466 54 L N 1.998 123.194 121.223 -0.045 0.000 2.083 54 L HA 0.048 4.387 4.340 -0.000 0.000 0.209 54 L C 1.775 178.669 176.870 0.040 0.000 1.083 54 L CA 1.576 56.414 54.840 -0.002 0.000 0.752 54 L CB -0.671 41.387 42.059 -0.000 0.000 0.899 54 L HN 0.268 nan 8.230 nan 0.000 0.433 55 I N -0.950 119.646 120.570 0.045 0.000 2.233 55 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 55 I C 2.364 178.570 176.117 0.149 0.000 1.093 55 I CA 1.297 62.645 61.300 0.080 0.000 1.380 55 I CB -0.505 37.537 38.000 0.071 0.000 1.067 55 I HN 0.369 nan 8.210 nan 0.000 0.413 56 H N -0.581 118.488 119.070 -0.002 0.000 2.456 56 H HA -0.146 4.410 4.556 0.000 0.000 0.296 56 H C 2.525 177.847 175.328 -0.009 0.000 1.079 56 H CA 1.220 57.261 56.048 -0.011 0.000 1.322 56 H CB 0.174 29.932 29.762 -0.008 0.000 1.388 56 H HN 0.338 nan 8.280 nan 0.000 0.538 57 S N 0.623 116.395 115.700 0.121 0.000 2.395 57 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 57 S C 2.103 176.727 174.600 0.041 0.000 1.027 57 S CA 0.347 58.584 58.200 0.061 0.000 0.965 57 S CB -0.245 62.978 63.200 0.038 0.000 0.812 57 S HN 0.306 nan 8.310 nan 0.000 0.482 58 L N 0.694 121.943 121.223 0.045 0.000 2.141 58 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 58 L C 2.432 179.315 176.870 0.021 0.000 1.094 58 L 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