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 3ag4_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 S N -0.965 114.728 115.700 -0.011 0.000 2.632 2 S HA 0.519 4.989 4.470 -0.000 0.000 0.237 2 S C 1.178 175.773 174.600 -0.008 0.000 1.037 2 S CA 1.252 59.448 58.200 -0.007 0.000 1.009 2 S CB 0.518 63.705 63.200 -0.021 0.000 0.974 2 S HN 2.516 nan 8.310 nan 0.000 0.544 3 A N 1.277 124.087 122.820 -0.016 0.000 1.397 3 A HA -0.003 4.317 4.320 -0.000 0.000 0.299 3 A C 1.038 178.603 177.584 -0.030 0.000 2.079 3 A CA 0.836 52.857 52.037 -0.026 0.000 1.087 3 A CB -1.706 17.269 19.000 -0.040 0.000 1.467 3 A HN 1.723 nan 8.150 nan 0.000 0.719 4 A N -2.106 120.691 122.820 -0.038 0.000 2.354 4 A HA 0.410 4.730 4.320 -0.000 0.000 0.222 4 A C 0.387 177.941 177.584 -0.049 0.000 2.884 4 A CA 1.007 53.022 52.037 -0.037 0.000 1.651 4 A CB -0.778 18.203 19.000 -0.032 0.000 0.182 4 A HN 0.778 nan 8.150 nan 0.000 0.614 5 K N -1.172 119.190 120.400 -0.063 0.000 4.324 5 K HA 0.755 5.075 4.320 -0.000 0.000 0.228 5 K C 1.367 177.928 176.600 -0.065 0.000 1.063 5 K CA 0.089 56.322 56.287 -0.090 0.000 1.901 5 K CB 0.344 32.754 32.500 -0.151 0.000 2.896 5 K HN 0.638 nan 8.250 nan 0.000 0.708 6 G N -0.017 108.743 108.800 -0.066 0.000 4.371 6 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.160 6 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.160 6 G C 0.510 175.419 174.900 0.013 0.000 1.271 6 G CA 0.686 45.773 45.100 -0.022 0.000 0.982 6 G HN 0.564 nan 8.290 nan 0.000 0.318 7 D N 0.490 120.864 120.400 -0.043 0.000 2.164 7 D HA -0.422 4.218 4.640 -0.000 0.000 0.595 7 D C 1.492 177.812 176.300 0.034 0.000 0.823 7 D CA 3.387 57.363 54.000 -0.040 0.000 1.672 7 D CB -0.582 40.142 40.800 -0.125 0.000 0.508 7 D HN 0.675 nan 8.370 nan 0.000 0.376 8 H N -1.955 117.072 119.070 -0.073 0.000 4.137 8 H HA -0.275 4.281 4.556 -0.000 0.000 0.216 8 H C 1.547 176.865 175.328 -0.017 0.000 0.920 8 H CA 1.491 57.514 56.048 -0.041 0.000 1.214 8 H CB -1.457 28.285 29.762 -0.033 0.000 1.164 8 H HN 0.389 nan 8.280 nan 0.000 0.330 9 G N -0.516 108.326 108.800 0.071 0.000 2.732 9 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.222 9 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.222 9 G C 0.959 175.888 174.900 0.048 0.000 1.203 9 G CA 1.413 46.542 45.100 0.049 0.000 0.780 9 G HN 0.793 nan 8.290 nan 0.000 0.621 13 A N -0.058 122.877 122.820 0.192 0.000 1.917 13 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 13 A C 2.249 179.940 177.584 0.179 0.000 1.182 13 A CA 2.473 54.619 52.037 0.182 0.000 0.633 13 A CB -0.474 18.586 19.000 0.101 0.000 0.819 13 A HN 0.751 nan 8.150 nan 0.000 0.448 14 R N -1.182 119.395 120.500 0.129 0.000 2.081 14 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 14 R C 2.201 178.578 176.300 0.130 0.000 1.131 14 R CA 1.982 58.148 56.100 0.111 0.000 0.960 14 R CB -0.571 29.777 30.300 0.079 0.000 0.856 14 R HN 0.487 nan 8.270 nan 0.000 0.436 15 T N -0.307 114.289 114.554 0.071 0.000 2.708 15 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 15 T C 1.166 175.739 174.700 -0.211 0.000 1.037 15 T CA 1.684 63.736 62.100 -0.079 0.000 1.146 15 T CB -0.303 68.406 68.868 -0.264 0.000 0.865 15 T HN 0.443 nan 8.240 nan 0.000 0.435 16 W N 1.579 122.881 121.300 0.002 0.000 2.363 16 W HA 0.032 4.692 4.660 -0.000 0.000 0.296 16 W C 2.704 179.197 176.519 -0.044 0.000 1.212 16 W CA 0.464 57.789 57.345 -0.034 0.000 1.260 16 W CB -0.203 29.228 29.460 -0.050 0.000 1.131 16 W HN 0.078 nan 8.180 nan 0.000 0.530 17 R N 0.236 120.842 120.500 0.176 0.000 2.092 17 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 17 R C 2.132 178.498 176.300 0.110 0.000 1.119 17 R CA 1.334 57.462 56.100 0.046 0.000 0.970 17 R CB -0.969 29.395 30.300 0.107 0.000 0.864 17 R HN 0.290 nan 8.270 nan 0.000 0.440 18 F N 1.016 120.959 119.950 -0.012 0.000 2.171 18 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 18 F C 1.855 177.627 175.800 -0.047 0.000 1.090 18 F CA 0.740 58.741 58.000 0.002 0.000 1.293 18 F CB 0.117 39.088 39.000 -0.048 0.000 1.013 18 F HN 0.037 nan 8.300 nan 0.000 0.486 19 L N -0.468 120.780 121.223 0.042 0.000 2.109 19 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 19 L C 2.326 179.187 176.870 -0.014 0.000 1.086 19 L CA 1.378 56.163 54.840 -0.090 0.000 0.760 19 L CB -0.950 40.964 42.059 -0.243 0.000 0.910 19 L HN 0.080 nan 8.230 nan 0.000 0.437 20 T N -0.117 114.405 114.554 -0.054 0.000 2.652 20 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 20 T C 1.564 176.163 174.700 -0.168 0.000 1.039 20 T CA 1.776 63.754 62.100 -0.203 0.000 1.153 20 T CB -0.365 68.206 68.868 -0.495 0.000 0.863 20 T HN 0.204 nan 8.240 nan 0.000 0.428 21 F N 0.454 120.465 119.950 0.101 0.000 2.473 21 F HA 0.251 4.778 4.527 0.000 0.000 0.294 21 F C 2.591 178.447 175.800 0.093 0.000 1.103 21 F CA 0.148 58.196 58.000 0.080 0.000 1.442 21 F CB -0.052 38.983 39.000 0.060 0.000 1.097 21 F HN 0.232 nan 8.300 nan 0.000 0.547 22 G N -0.753 108.230 108.800 0.304 0.000 2.796 22 G HA2 0.064 4.024 3.960 -0.000 0.000 0.210 22 G HA3 0.064 4.024 3.960 -0.000 0.000 0.210 22 G C 1.088 176.055 174.900 0.112 0.000 1.146 22 G CA 0.443 45.693 45.100 0.249 0.000 0.779 22 G HN 0.256 nan 8.290 nan 0.000 0.535 23 L N -0.710 120.551 121.223 0.064 0.000 2.664 23 L HA 0.610 4.950 4.340 -0.000 0.000 0.198 23 L C 2.635 179.515 176.870 0.017 0.000 1.057 23 L CA 1.360 56.208 54.840 0.013 0.000 0.871 23 L CB -0.536 41.497 42.059 -0.043 0.000 1.364 23 L HN 0.018 nan 8.230 nan 0.000 0.483 24 A N 0.258 123.087 122.820 0.015 0.000 1.873 24 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 24 A C 2.130 179.725 177.584 0.018 0.000 1.186 24 A CA 2.099 54.141 52.037 0.009 0.000 0.616 24 A CB -0.875 18.127 19.000 0.004 0.000 0.823 24 A HN 0.446 nan 8.150 nan 0.000 0.442 25 L N -0.845 120.406 121.223 0.047 0.000 2.072 25 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 25 L C -0.479 176.426 176.870 0.058 0.000 1.079 25 L CA 0.982 55.864 54.840 0.069 0.000 0.752 25 L CB -1.415 40.731 42.059 0.147 0.000 0.906 25 L HN 0.213 nan 8.230 nan 0.000 0.436 26 P HA -0.161 nan 4.420 nan 0.000 0.216 26 P C 1.753 179.059 177.300 0.009 0.000 1.153 26 P CA 1.487 64.610 63.100 0.040 0.000 0.858 26 P CB 0.100 31.829 31.700 0.049 0.000 0.789 27 S N -0.812 114.889 115.700 0.002 0.000 2.356 27 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 27 S C 2.006 176.584 174.600 -0.037 0.000 1.032 27 S CA 1.357 59.545 58.200 -0.020 0.000 1.005 27 S CB -1.300 61.888 63.200 -0.020 0.000 0.867 27 S HN -0.041 nan 8.310 nan 0.000 0.449 28 V N 2.126 122.021 119.914 -0.031 0.000 2.332 28 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 28 V C 2.634 178.685 176.094 -0.071 0.000 1.055 28 V CA 1.772 64.040 62.300 -0.053 0.000 1.038 28 V CB -1.269 30.535 31.823 -0.032 0.000 0.651 28 V HN 0.551 nan 8.190 nan 0.000 0.450 29 A N -0.263 122.534 122.820 -0.039 0.000 1.877 29 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 29 A C 2.218 179.766 177.584 -0.060 0.000 1.186 29 A CA 1.799 53.813 52.037 -0.038 0.000 0.620 29 A CB -0.523 18.475 19.000 -0.002 0.000 0.822 29 A HN 0.492 nan 8.150 nan 0.000 0.443 30 L N -0.552 120.641 121.223 -0.051 0.000 1.989 30 L HA -0.292 4.048 4.340 -0.000 0.000 0.211 30 L C 2.795 179.602 176.870 -0.105 0.000 1.071 30 L CA 1.678 56.480 54.840 -0.062 0.000 0.749 30 L CB -0.916 41.116 42.059 -0.045 0.000 0.890 30 L HN 0.500 nan 8.230 nan 0.000 0.431 31 C N -0.776 118.451 119.300 -0.122 0.000 2.403 31 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 31 C C 2.913 177.741 174.990 -0.269 0.000 1.248 31 C CA 1.394 60.307 59.018 -0.176 0.000 1.762 31 C CB -1.233 26.411 27.740 -0.159 0.000 2.014 31 C HN 0.551 nan 8.230 nan 0.000 0.486 32 T N 1.043 115.426 114.554 -0.285 0.000 2.788 32 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 32 T C 1.809 176.276 174.700 -0.388 0.000 1.044 32 T CA 0.889 62.705 62.100 -0.473 0.000 1.139 32 T CB -0.245 68.404 68.868 -0.366 0.000 0.867 32 T HN 0.393 nan 8.240 nan 0.000 0.454 33 L N 2.192 123.313 121.223 -0.170 0.000 1.973 33 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 33 L C 2.374 179.202 176.870 -0.070 0.000 1.073 33 L CA 1.788 56.595 54.840 -0.055 0.000 0.746 33 L CB -1.163 40.877 42.059 -0.033 0.000 0.891 33 L HN 0.341 nan 8.230 nan 0.000 0.433 34 N N -0.877 117.735 118.700 -0.146 0.000 2.247 34 N HA -0.201 4.539 4.740 -0.000 0.000 0.189 34 N C 1.668 176.991 175.510 -0.313 0.000 1.009 34 N CA 1.646 54.532 53.050 -0.272 0.000 0.872 34 N CB 0.261 38.583 38.487 -0.275 0.000 0.980 34 N HN 0.296 nan 8.380 nan 0.000 0.436 35 S N -0.757 114.802 115.700 -0.235 0.000 2.371 35 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 35 S C 0.535 175.249 174.600 0.189 0.000 1.036 35 S CA 0.274 58.372 58.200 -0.169 0.000 0.965 35 S CB -0.166 62.727 63.200 -0.513 0.000 0.845 35 S HN 0.448 nan 8.310 nan 0.000 0.475 36 W N 1.360 122.666 121.300 0.010 0.000 3.066 36 W HA 0.364 5.024 4.660 0.000 0.000 0.442 36 W C 0.412 176.960 176.519 0.048 0.000 0.820 36 W CA -0.565 56.793 57.345 0.021 0.000 2.047 36 W CB 0.237 29.702 29.460 0.008 0.000 0.980 36 W HN 0.262 nan 8.180 nan 0.000 0.825 37 L N -1.680 119.742 121.223 0.331 0.000 2.567 37 L HA 0.096 4.436 4.340 -0.000 0.000 0.228 37 L C 1.146 178.232 176.870 0.360 0.000 1.046 37 L CA 0.817 55.845 54.840 0.314 0.000 1.013 37 L CB -0.247 42.031 42.059 0.365 0.000 1.944 37 L HN -0.072 nan 8.230 nan 0.000 0.510 38 H N -0.585 118.536 119.070 0.085 0.000 2.592 38 H HA 0.442 4.998 4.556 0.000 0.000 0.291 38 H C 0.800 176.182 175.328 0.090 0.000 1.052 38 H CA 0.100 56.189 56.048 0.069 0.000 1.175 38 H CB -0.613 29.180 29.762 0.051 0.000 1.378 38 H HN 0.217 nan 8.280 nan 0.000 0.576 39 S N -0.612 115.220 115.700 0.220 0.000 2.738 39 S HA 0.691 5.161 4.470 -0.000 0.000 0.284 39 S C 0.626 175.233 174.600 0.011 0.000 1.146 39 S CA -0.170 58.120 58.200 0.150 0.000 0.997 39 S CB 1.854 65.176 63.200 0.204 0.000 1.081 39 S HN 0.623 nan 8.310 nan 0.000 0.553 40 G N 0.557 109.290 108.800 -0.112 0.000 2.785 40 G HA2 0.019 3.979 3.960 -0.000 0.000 0.686 40 G HA3 0.019 3.979 3.960 -0.000 0.000 0.686 40 G C -0.925 173.881 174.900 -0.156 0.000 1.155 40 G CA -0.840 44.090 45.100 -0.282 0.000 0.760 40 G HN 1.009 nan 8.290 nan 0.000 0.624 41 H N 1.752 120.827 119.070 0.007 0.000 2.803 41 H HA 0.355 4.911 4.556 -0.000 0.000 0.330 41 H C 1.427 176.760 175.328 0.009 0.000 1.057 41 H CA 0.281 56.334 56.048 0.008 0.000 1.458 41 H CB 0.605 30.363 29.762 -0.006 0.000 1.470 41 H HN 0.564 nan 8.280 nan 0.000 0.560 42 R N 1.267 121.852 120.500 0.142 0.000 2.528 42 R HA 0.112 4.452 4.340 -0.000 0.000 0.271 42 R C 0.589 176.928 176.300 0.065 0.000 1.056 42 R CA -0.703 55.447 56.100 0.083 0.000 1.117 42 R CB 1.098 31.443 30.300 0.075 0.000 1.085 42 R HN 0.553 nan 8.270 nan 0.000 0.530 43 E N 3.520 123.746 120.200 0.043 0.000 2.220 43 E HA -0.044 4.306 4.350 -0.000 0.000 0.272 43 E C -0.274 176.338 176.600 0.021 0.000 1.099 43 E CA -0.052 56.361 56.400 0.021 0.000 0.907 43 E CB 0.415 30.126 29.700 0.019 0.000 1.022 43 E HN 0.407 nan 8.360 nan 0.000 0.428 44 R N 4.544 125.037 120.500 -0.012 0.000 2.698 44 R HA 0.155 4.495 4.340 -0.000 0.000 0.266 44 R C -2.085 174.245 176.300 0.051 0.000 1.026 44 R CA -0.835 55.267 56.100 0.003 0.000 1.102 44 R CB -0.198 30.029 30.300 -0.122 0.000 0.978 44 R HN 0.135 nan 8.270 nan 0.000 0.436 45 P HA 0.159 nan 4.420 nan 0.000 0.284 45 P C -0.761 176.682 177.300 0.238 0.000 1.258 45 P CA -0.595 62.599 63.100 0.156 0.000 0.824 45 P CB 1.224 33.020 31.700 0.160 0.000 1.038 46 A N 2.993 125.922 122.820 0.183 0.000 2.591 46 A HA -0.051 4.269 4.320 -0.000 0.000 0.244 46 A C 0.138 177.889 177.584 0.278 0.000 1.031 46 A CA -0.019 52.146 52.037 0.213 0.000 0.767 46 A CB -1.080 17.989 19.000 0.116 0.000 0.942 46 A HN 0.584 nan 8.150 nan 0.000 0.514 47 F N 2.827 122.895 119.950 0.197 0.000 2.578 47 F HA 0.447 4.974 4.527 -0.000 0.000 0.376 47 F C 0.090 175.855 175.800 -0.060 0.000 1.085 47 F CA 0.309 58.325 58.000 0.027 0.000 1.260 47 F CB 0.244 39.217 39.000 -0.044 0.000 1.095 47 F HN 0.443 nan 8.300 nan 0.000 0.573 48 I N 8.440 128.408 120.570 -1.003 0.000 2.500 48 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 48 I C -2.052 173.232 176.117 -1.387 0.000 1.063 48 I CA -1.931 58.747 61.300 -1.036 0.000 1.062 48 I CB 2.086 39.551 38.000 -0.892 0.000 1.223 48 I HN 0.432 nan 8.210 nan 0.000 0.435 49 P HA -0.003 nan 4.420 nan 0.000 0.237 49 P C -0.617 176.375 177.300 -0.514 0.000 1.701 49 P CA -0.104 62.534 63.100 -0.769 0.000 0.955 49 P CB -0.619 30.880 31.700 -0.334 0.000 1.937 50 Y N 0.719 120.807 120.300 -0.353 0.000 2.810 50 Y HA -0.118 4.432 4.550 0.000 0.000 0.332 50 Y C 2.241 178.041 175.900 -0.167 0.000 1.243 50 Y CA 0.556 58.559 58.100 -0.161 0.000 1.537 50 Y CB -0.134 38.187 38.460 -0.231 0.000 1.265 50 Y HN 0.353 nan 8.280 nan 0.000 0.572 51 H N 2.504 121.706 119.070 0.220 0.000 2.547 51 H HA -0.051 4.505 4.556 -0.000 0.000 0.266 51 H C 1.274 176.677 175.328 0.126 0.000 0.988 51 H CA 0.939 57.058 56.048 0.120 0.000 1.147 51 H CB 0.275 30.099 29.762 0.104 0.000 1.365 51 H HN 0.784 nan 8.280 nan 0.000 0.589 52 H N -0.965 118.194 119.070 0.148 0.000 2.551 52 H HA 0.238 4.794 4.556 -0.000 0.000 0.271 52 H C 0.466 175.826 175.328 0.054 0.000 0.984 52 H CA -0.073 56.018 56.048 0.071 0.000 1.164 52 H CB 0.202 29.976 29.762 0.020 0.000 1.437 52 H HN 0.148 nan 8.280 nan 0.000 0.550 53 L N 0.102 121.184 121.223 -0.234 0.000 2.256 53 L HA 0.435 4.775 4.340 -0.000 0.000 0.261 53 L C 0.232 177.074 176.870 -0.047 0.000 1.022 53 L CA -1.664 53.080 54.840 -0.161 0.000 0.828 53 L CB 1.196 43.111 42.059 -0.241 0.000 1.374 53 L HN -0.122 nan 8.230 nan 0.000 0.436 54 R N 0.830 121.334 120.500 0.006 0.000 3.158 54 R HA -0.138 4.202 4.340 -0.000 0.000 0.244 54 R C -0.683 175.626 176.300 0.016 0.000 0.900 54 R CA 0.340 56.465 56.100 0.041 0.000 0.618 54 R CB -1.969 28.359 30.300 0.048 0.000 1.061 54 R HN 0.290 nan 8.270 nan 0.000 0.471 55 I N 0.952 121.535 120.570 0.022 0.000 2.588 55 I HA 0.071 4.241 4.170 -0.000 0.000 0.283 55 I C 0.811 176.884 176.117 -0.072 0.000 1.119 55 I CA 0.319 61.614 61.300 -0.008 0.000 1.419 55 I CB 0.773 38.780 38.000 0.011 0.000 1.394 55 I HN 0.178 nan 8.210 nan 0.000 0.562 56 R N 4.206 124.646 120.500 -0.100 0.000 2.721 56 R HA 0.188 4.528 4.340 -0.000 0.000 0.272 56 R C 0.604 176.812 176.300 -0.152 0.000 1.721 56 R CA -0.237 55.753 56.100 -0.184 0.000 1.325 56 R CB 1.003 31.209 30.300 -0.157 0.000 1.271 56 R HN 0.755 nan 8.270 nan 0.000 0.556 57 T N -2.411 112.041 114.554 -0.169 0.000 3.022 57 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 57 T C 0.567 175.175 174.700 -0.153 0.000 1.060 57 T CA 0.175 62.201 62.100 -0.123 0.000 1.013 57 T CB 0.971 69.789 68.868 -0.084 0.000 0.982 57 T HN 0.264 nan 8.240 nan 0.000 0.508 58 K N 1.381 121.636 120.400 -0.241 0.000 2.557 58 K HA 0.505 4.825 4.320 -0.000 0.000 0.261 58 K C -3.301 173.078 176.600 -0.368 0.000 0.932 58 K CA -1.644 54.503 56.287 -0.233 0.000 0.829 58 K CB 1.809 34.206 32.500 -0.171 0.000 1.358 58 K HN -0.129 nan 8.250 nan 0.000 0.430 59 P HA 0.136 nan 4.420 nan 0.000 0.271 59 P C -0.698 176.346 177.300 -0.427 0.000 1.218 59 P CA -0.035 62.856 63.100 -0.347 0.000 0.780 59 P CB 0.232 31.815 31.700 -0.195 0.000 0.901 60 F N 0.026 119.707 119.950 -0.449 0.000 2.589 60 F HA -0.030 4.497 4.527 -0.000 0.000 0.352 60 F C 1.598 176.971 175.800 -0.712 0.000 1.168 60 F CA 0.351 57.855 58.000 -0.827 0.000 1.353 60 F CB 0.058 38.153 39.000 -1.508 0.000 1.116 60 F HN 0.238 nan 8.300 nan 0.000 0.608 61 S N 1.443 116.950 115.700 -0.322 0.000 2.767 61 S HA 0.118 4.588 4.470 -0.000 0.000 0.253 61 S C -1.062 173.670 174.600 0.220 0.000 1.082 61 S CA -0.394 57.820 58.200 0.023 0.000 1.148 61 S CB -1.054 62.268 63.200 0.204 0.000 0.808 61 S HN 0.575 nan 8.310 nan 0.000 0.466 62 W N -2.032 119.333 121.300 0.107 0.000 3.066 62 W HA 0.682 5.342 4.660 -0.000 0.000 0.330 62 W C 0.460 176.983 176.519 0.006 0.000 1.253 62 W CA -0.635 56.724 57.345 0.023 0.000 1.187 62 W CB -0.097 29.339 29.460 -0.040 0.000 1.434 62 W HN 0.232 nan 8.180 nan 0.000 0.572 63 G N 2.077 111.009 108.800 0.219 0.000 2.684 63 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.332 63 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.332 63 G C 0.547 175.458 174.900 0.017 0.000 1.306 63 G CA 1.830 46.977 45.100 0.078 0.000 1.002 63 G HN 1.365 nan 8.290 nan 0.000 0.545 64 D N 1.144 121.555 120.400 0.018 0.000 2.328 64 D HA 0.370 5.010 4.640 -0.000 0.000 0.221 64 D C 1.779 178.082 176.300 0.006 0.000 1.072 64 D CA 1.073 55.089 54.000 0.026 0.000 0.850 64 D CB -0.394 40.441 40.800 0.059 0.000 0.922 64 D HN 2.096 nan 8.370 nan 0.000 0.516 65 G N 0.870 109.641 108.800 -0.048 0.000 2.184 65 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.264 65 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.264 65 G C 0.940 175.833 174.900 -0.012 0.000 0.975 65 G CA 0.456 45.495 45.100 -0.101 0.000 0.642 65 G HN 0.535 nan 8.290 nan 0.000 0.536 66 N N -0.383 118.367 118.700 0.083 0.000 2.159 66 N HA 0.207 4.947 4.740 -0.000 0.000 0.217 66 N C 0.135 175.655 175.510 0.017 0.000 1.223 66 N CA 0.032 53.108 53.050 0.044 0.000 0.896 66 N CB 0.410 38.855 38.487 -0.070 0.000 1.064 66 N HN 0.528 nan 8.380 nan 0.000 0.518 67 H N -0.675 118.426 119.070 0.051 0.000 2.472 67 H HA 0.339 4.895 4.556 -0.000 0.000 0.338 67 H C 0.293 175.596 175.328 -0.041 0.000 1.133 67 H CA -0.586 55.421 56.048 -0.069 0.000 1.216 67 H CB 1.331 30.967 29.762 -0.210 0.000 1.497 67 H HN 0.033 nan 8.280 nan 0.000 0.500 68 T N -0.931 113.662 114.554 0.065 0.000 2.766 68 T HA -0.001 4.349 4.350 -0.000 0.000 0.295 68 T C 1.284 176.043 174.700 0.099 0.000 1.024 68 T CA -0.476 61.541 62.100 -0.138 0.000 1.018 68 T CB 0.516 69.406 68.868 0.035 0.000 1.002 68 T HN 0.492 nan 8.240 nan 0.000 0.532 69 F N 0.155 119.966 119.950 -0.231 0.000 2.171 69 F HA 0.151 4.678 4.527 0.000 0.000 0.300 69 F C 1.227 176.586 175.800 -0.735 0.000 1.090 69 F CA 1.073 58.596 58.000 -0.794 0.000 1.293 69 F CB -0.097 38.138 39.000 -1.276 0.000 1.013 69 F HN 0.567 nan 8.300 nan 0.000 0.486 70 F N -1.153 118.876 119.950 0.131 0.000 2.963 70 F HA 0.165 4.692 4.527 -0.000 0.000 0.321 70 F C 0.156 176.008 175.800 0.087 0.000 1.234 70 F CA -0.816 57.231 58.000 0.079 0.000 1.296 70 F CB -0.774 38.284 39.000 0.097 0.000 0.981 70 F HN -0.183 nan 8.300 nan 0.000 0.507 71 H N 1.865 121.021 119.070 0.143 0.000 3.094 71 H HA -0.030 4.526 4.556 -0.000 0.000 0.320 71 H C -0.032 175.376 175.328 0.134 0.000 1.000 71 H CA 0.537 56.672 56.048 0.145 0.000 1.413 71 H CB 0.423 30.294 29.762 0.181 0.000 1.405 71 H HN 0.209 nan 8.280 nan 0.000 0.586 72 N N 6.085 124.532 118.700 -0.422 0.000 2.524 72 N HA 0.210 4.950 4.740 -0.000 0.000 0.261 72 N C -2.254 172.992 175.510 -0.440 0.000 0.998 72 N CA -2.457 50.421 53.050 -0.286 0.000 0.915 72 N CB 1.640 40.062 38.487 -0.109 0.000 1.187 72 N HN 0.380 nan 8.380 nan 0.000 0.507 73 P HA -0.137 nan 4.420 nan 0.000 0.216 73 P C 1.359 178.649 177.300 -0.017 0.000 1.150 73 P CA 1.011 64.065 63.100 -0.076 0.000 0.843 73 P CB 0.379 32.117 31.700 0.062 0.000 0.787 74 R N -0.098 120.358 120.500 -0.073 0.000 2.105 74 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 74 R C 1.626 177.894 176.300 -0.053 0.000 1.135 74 R CA 2.104 58.145 56.100 -0.097 0.000 0.967 74 R CB -0.508 29.694 30.300 -0.164 0.000 0.861 74 R HN 0.221 nan 8.270 nan 0.000 0.442 75 V N -3.539 116.389 119.914 0.024 0.000 3.502 75 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 75 V C -0.345 175.899 176.094 0.250 0.000 1.461 75 V CA -0.396 61.992 62.300 0.148 0.000 1.029 75 V CB 0.415 32.271 31.823 0.055 0.000 0.843 75 V HN -0.020 nan 8.190 nan 0.000 0.438 76 N N 3.487 122.263 118.700 0.126 0.000 2.558 76 N HA 0.483 5.223 4.740 -0.000 0.000 0.242 76 N C -2.985 172.567 175.510 0.070 0.000 0.979 76 N CA -1.399 51.697 53.050 0.077 0.000 0.931 76 N CB 1.694 40.178 38.487 -0.006 0.000 1.122 76 N HN 0.346 nan 8.380 nan 0.000 0.508 77 P HA 0.152 nan 4.420 nan 0.000 0.274 77 P C 0.230 177.430 177.300 -0.168 0.000 1.231 77 P CA -0.257 62.578 63.100 -0.443 0.000 0.790 77 P CB 1.341 32.495 31.700 -0.909 0.000 0.951 78 L N 3.592 124.682 121.223 -0.222 0.000 2.479 78 L HA 0.188 4.528 4.340 -0.000 0.000 0.248 78 L C -0.988 175.784 176.870 -0.163 0.000 1.205 78 L CA -1.893 52.834 54.840 -0.189 0.000 0.817 78 L CB -0.362 41.542 42.059 -0.258 0.000 1.162 78 L HN 0.211 nan 8.230 nan 0.000 0.486 79 P HA -0.148 nan 4.420 nan 0.000 0.220 79 P C 1.090 178.410 177.300 0.033 0.000 1.144 79 P CA 1.301 64.407 63.100 0.010 0.000 0.800 79 P CB -0.009 31.672 31.700 -0.032 0.000 0.772 80 T N -5.933 108.535 114.554 -0.144 0.000 3.040 80 T HA 0.525 4.875 4.350 -0.000 0.000 0.250 80 T C 0.860 175.264 174.700 -0.493 0.000 1.058 80 T CA 0.242 62.238 62.100 -0.172 0.000 0.988 80 T CB 0.138 68.935 68.868 -0.119 0.000 0.993 80 T HN 0.263 nan 8.240 nan 0.000 0.519 81 G N 0.278 108.491 108.800 -0.979 0.000 2.334 81 G HA2 0.190 4.150 3.960 -0.000 0.000 0.315 81 G HA3 0.190 4.150 3.960 -0.000 0.000 0.315 81 G C -1.438 172.916 174.900 -0.910 0.000 1.284 81 G CA -1.136 42.883 45.100 -1.802 0.000 0.985 81 G HN 0.222 nan 8.290 nan 0.000 0.504 82 Y N 1.460 121.439 120.300 -0.535 0.000 2.550 82 Y HA 0.351 4.901 4.550 -0.000 0.000 0.343 82 Y C 1.567 177.386 175.900 -0.135 0.000 1.245 82 Y CA 0.652 58.625 58.100 -0.212 0.000 1.462 82 Y CB 0.412 38.808 38.460 -0.107 0.000 1.340 82 Y HN 0.488 nan 8.280 nan 0.000 0.604 83 E N 2.127 122.415 120.200 0.147 0.000 2.366 83 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 83 E C -0.171 176.476 176.600 0.078 0.000 1.051 83 E CA -0.930 55.532 56.400 0.103 0.000 0.884 83 E CB 0.646 30.445 29.700 0.165 0.000 1.006 83 E HN 0.365 nan 8.360 nan 0.000 0.417 84 K N 0.000 120.429 120.400 0.048 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.304 56.287 0.028 0.000 0.838 84 K CB 0.000 32.513 32.500 0.021 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543