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 1gtf_1_H DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.727 174.600 0.212 0.000 1.055 7 S CA 0.000 58.295 58.200 0.158 0.000 1.107 7 S CB 0.000 63.310 63.200 0.184 0.000 0.593 8 D N 0.832 121.370 120.400 0.229 0.000 2.360 8 D HA 0.590 5.230 4.640 -0.000 0.000 0.242 8 D C -0.439 175.995 176.300 0.224 0.000 1.184 8 D CA 0.484 54.590 54.000 0.177 0.000 0.930 8 D CB 0.516 41.423 40.800 0.178 0.000 1.161 8 D HN 0.387 nan 8.370 nan 0.000 0.447 9 F N -1.485 118.471 119.950 0.010 0.000 2.664 9 F HA 0.600 5.127 4.527 -0.000 0.000 0.317 9 F C -0.974 174.759 175.800 -0.112 0.000 1.108 9 F CA -1.194 56.746 58.000 -0.101 0.000 0.957 9 F CB 0.840 39.797 39.000 -0.072 0.000 1.365 9 F HN 0.090 nan 8.300 nan 0.000 0.475 10 V N -0.261 119.648 119.914 -0.007 0.000 2.823 10 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 10 V C -1.238 174.922 176.094 0.110 0.000 1.072 10 V CA -1.058 61.206 62.300 -0.060 0.000 0.937 10 V CB 1.211 32.959 31.823 -0.126 0.000 1.013 10 V HN 0.863 nan 8.190 nan 0.000 0.430 11 V N 4.872 124.837 119.914 0.086 0.000 2.459 11 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 11 V C -0.361 175.772 176.094 0.064 0.000 1.029 11 V CA -0.276 62.095 62.300 0.117 0.000 0.874 11 V CB 1.403 33.320 31.823 0.156 0.000 0.985 11 V HN 0.819 nan 8.190 nan 0.000 0.438 12 I N 4.654 125.256 120.570 0.054 0.000 2.418 12 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 12 I C -0.214 175.940 176.117 0.061 0.000 1.008 12 I CA -0.330 60.998 61.300 0.047 0.000 1.104 12 I CB 1.741 39.749 38.000 0.013 0.000 1.264 12 I HN 0.495 nan 8.210 nan 0.000 0.438 13 K N 5.591 126.049 120.400 0.097 0.000 2.265 13 K HA 0.776 5.096 4.320 -0.000 0.000 0.267 13 K C -0.475 176.163 176.600 0.064 0.000 0.994 13 K CA -0.578 55.755 56.287 0.076 0.000 0.860 13 K CB 1.407 33.958 32.500 0.085 0.000 1.099 13 K HN 0.729 nan 8.250 nan 0.000 0.448 14 A N 5.143 127.983 122.820 0.033 0.000 2.454 14 A HA 0.208 4.528 4.320 -0.000 0.000 0.260 14 A C 0.530 178.128 177.584 0.023 0.000 1.106 14 A CA -0.237 51.815 52.037 0.024 0.000 0.780 14 A CB 0.002 19.007 19.000 0.009 0.000 1.044 14 A HN 0.939 nan 8.150 nan 0.000 0.498 15 L N 1.396 122.637 121.223 0.029 0.000 2.640 15 L HA 0.226 4.566 4.340 -0.000 0.000 0.230 15 L C 0.774 177.652 176.870 0.013 0.000 1.123 15 L CA 0.285 55.138 54.840 0.023 0.000 0.900 15 L CB -0.316 41.768 42.059 0.042 0.000 1.146 15 L HN 0.974 nan 8.230 nan 0.000 0.484 16 E N -2.306 117.900 120.200 0.010 0.000 2.445 16 E HA 0.274 4.624 4.350 -0.000 0.000 0.279 16 E C -1.493 175.108 176.600 0.001 0.000 1.018 16 E CA -0.977 55.426 56.400 0.005 0.000 0.816 16 E CB 1.080 30.784 29.700 0.006 0.000 1.356 16 E HN -0.243 nan 8.360 nan 0.000 0.462 17 D N -0.155 120.244 120.400 -0.001 0.000 2.362 17 D HA 0.342 4.982 4.640 -0.000 0.000 0.242 17 D C 0.839 177.136 176.300 -0.006 0.000 1.132 17 D CA 1.691 55.689 54.000 -0.004 0.000 0.907 17 D CB 1.105 41.902 40.800 -0.004 0.000 1.195 17 D HN 0.845 nan 8.370 nan 0.000 0.429 18 G N 0.583 109.377 108.800 -0.010 0.000 2.176 18 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 18 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 18 G C 0.278 175.166 174.900 -0.020 0.000 1.024 18 G CA 0.058 45.149 45.100 -0.015 0.000 0.755 18 G HN 0.452 nan 8.290 nan 0.000 0.507 19 V N 0.989 120.892 119.914 -0.018 0.000 2.655 19 V HA 0.254 4.374 4.120 -0.000 0.000 0.300 19 V C 0.498 176.568 176.094 -0.041 0.000 1.044 19 V CA -0.289 61.997 62.300 -0.023 0.000 1.095 19 V CB 1.200 33.016 31.823 -0.013 0.000 0.952 19 V HN 0.436 nan 8.190 nan 0.000 0.485 20 N N 3.217 121.882 118.700 -0.058 0.000 2.392 20 N HA 0.446 5.186 4.740 -0.000 0.000 0.283 20 N C -1.048 174.396 175.510 -0.110 0.000 1.003 20 N CA -0.343 52.652 53.050 -0.092 0.000 0.892 20 N CB 2.236 40.657 38.487 -0.109 0.000 1.193 20 N HN 0.354 nan 8.380 nan 0.000 0.487 21 V N 3.981 123.826 119.914 -0.115 0.000 2.357 21 V HA 0.485 4.605 4.120 -0.000 0.000 0.284 21 V C 0.185 176.173 176.094 -0.176 0.000 1.018 21 V CA -0.576 61.653 62.300 -0.118 0.000 0.841 21 V CB 0.985 32.767 31.823 -0.069 0.000 0.991 21 V HN 0.490 nan 8.190 nan 0.000 0.437 22 I N 3.955 124.373 120.570 -0.253 0.000 2.406 22 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 22 I C 0.775 176.702 176.117 -0.317 0.000 0.999 22 I CA -0.356 60.706 61.300 -0.397 0.000 1.124 22 I CB 1.937 39.492 38.000 -0.743 0.000 1.289 22 I HN 0.673 nan 8.210 nan 0.000 0.441 23 G N 6.407 115.008 108.800 -0.332 0.000 2.332 23 G HA2 0.639 4.599 3.960 -0.000 0.000 0.310 23 G HA3 0.639 4.599 3.960 -0.000 0.000 0.310 23 G C -0.936 173.837 174.900 -0.211 0.000 1.123 23 G CA -0.360 44.581 45.100 -0.265 0.000 0.873 23 G HN 0.283 nan 8.290 nan 0.000 0.460 24 L N 1.626 122.909 121.223 0.099 0.000 2.322 24 L HA 0.422 4.762 4.340 -0.000 0.000 0.279 24 L C 1.179 178.259 176.870 0.350 0.000 1.036 24 L CA -0.531 54.465 54.840 0.260 0.000 0.807 24 L CB 1.860 44.072 42.059 0.256 0.000 1.226 24 L HN 0.671 nan 8.230 nan 0.000 0.433 25 T N 0.083 114.857 114.554 0.366 0.000 2.916 25 T HA 0.242 4.592 4.350 -0.000 0.000 0.303 25 T C 0.327 175.131 174.700 0.173 0.000 1.025 25 T CA -0.643 61.633 62.100 0.292 0.000 1.142 25 T CB 0.435 69.430 68.868 0.213 0.000 0.947 25 T HN 0.554 nan 8.240 nan 0.000 0.544 26 R N 1.612 122.186 120.500 0.124 0.000 2.543 26 R HA 0.511 4.851 4.340 -0.000 0.000 0.277 26 R C 0.753 177.071 176.300 0.030 0.000 1.074 26 R CA 0.986 57.121 56.100 0.059 0.000 1.076 26 R CB -0.300 30.009 30.300 0.014 0.000 0.993 26 R HN 1.181 nan 8.270 nan 0.000 0.459 27 G N 1.040 109.852 108.800 0.020 0.000 2.316 27 G HA2 0.007 3.967 3.960 -0.000 0.000 0.349 27 G HA3 0.007 3.967 3.960 -0.000 0.000 0.349 27 G C -0.027 174.883 174.900 0.016 0.000 1.274 27 G CA -0.196 44.910 45.100 0.010 0.000 1.018 27 G HN 0.677 nan 8.290 nan 0.000 0.486 28 A N -0.928 121.900 122.820 0.012 0.000 2.015 28 A HA 0.282 4.602 4.320 -0.000 0.000 0.219 28 A C 0.812 178.406 177.584 0.017 0.000 1.163 28 A CA 2.198 54.242 52.037 0.011 0.000 0.646 28 A CB -0.292 18.713 19.000 0.007 0.000 0.806 28 A HN 0.606 nan 8.150 nan 0.000 0.448 29 D N -0.600 119.815 120.400 0.025 0.000 2.198 29 D HA 0.476 5.116 4.640 -0.000 0.000 0.247 29 D C -0.898 175.430 176.300 0.047 0.000 1.010 29 D CA 0.175 54.193 54.000 0.029 0.000 0.880 29 D CB 1.461 42.279 40.800 0.028 0.000 1.209 29 D HN -0.064 nan 8.370 nan 0.000 0.451 30 T N 1.671 116.251 114.554 0.043 0.000 2.833 30 T HA 0.548 4.898 4.350 -0.000 0.000 0.297 30 T C 0.027 174.759 174.700 0.053 0.000 1.015 30 T CA -0.856 61.284 62.100 0.067 0.000 0.963 30 T CB 1.041 69.945 68.868 0.060 0.000 0.955 30 T HN 0.420 nan 8.240 nan 0.000 0.449 31 R N 1.154 121.717 120.500 0.104 0.000 2.781 31 R HA 0.699 5.039 4.340 -0.000 0.000 0.269 31 R C -1.507 174.949 176.300 0.260 0.000 1.025 31 R CA -1.034 55.107 56.100 0.068 0.000 0.914 31 R CB 0.796 31.120 30.300 0.040 0.000 1.236 31 R HN 0.165 nan 8.270 nan 0.000 0.465 32 F N 2.231 122.212 119.950 0.051 0.000 2.456 32 F HA 0.212 4.739 4.527 -0.000 0.000 0.358 32 F C 1.279 177.116 175.800 0.060 0.000 1.095 32 F CA -0.663 57.344 58.000 0.012 0.000 1.216 32 F CB 0.834 39.823 39.000 -0.020 0.000 1.125 32 F HN 0.833 nan 8.300 nan 0.000 0.549 33 H N -0.650 118.571 119.070 0.251 0.000 2.750 33 H HA 0.257 4.813 4.556 -0.000 0.000 0.263 33 H C -0.365 175.084 175.328 0.201 0.000 0.964 33 H CA 0.172 56.333 56.048 0.188 0.000 1.205 33 H CB 0.246 30.103 29.762 0.159 0.000 1.454 33 H HN 0.564 nan 8.280 nan 0.000 0.503 34 H N -0.377 118.524 119.070 -0.282 0.000 3.085 34 H HA 0.530 5.086 4.556 -0.000 0.000 0.356 34 H C -1.685 173.518 175.328 -0.208 0.000 1.178 34 H CA -0.697 55.269 56.048 -0.138 0.000 1.214 34 H CB 2.114 31.839 29.762 -0.062 0.000 1.881 34 H HN 0.162 nan 8.280 nan 0.000 0.538 35 S N 3.030 118.286 115.700 -0.740 0.000 2.605 35 S HA 0.334 4.804 4.470 -0.000 0.000 0.308 35 S C -1.209 173.024 174.600 -0.611 0.000 1.113 35 S CA -0.686 57.204 58.200 -0.516 0.000 1.049 35 S CB 0.946 63.951 63.200 -0.325 0.000 1.001 35 S HN 0.629 nan 8.310 nan 0.000 0.480 36 E N 3.362 123.387 120.200 -0.292 0.000 2.146 36 E HA 0.332 4.682 4.350 -0.000 0.000 0.282 36 E C -0.625 175.926 176.600 -0.081 0.000 0.989 36 E CA -0.413 55.931 56.400 -0.092 0.000 0.799 36 E CB 0.838 30.594 29.700 0.093 0.000 1.088 36 E HN 0.541 nan 8.360 nan 0.000 0.397 37 K N 4.965 125.327 120.400 -0.064 0.000 2.227 37 K HA 0.332 4.652 4.320 -0.000 0.000 0.280 37 K C -0.875 175.711 176.600 -0.023 0.000 1.041 37 K CA -0.456 55.802 56.287 -0.049 0.000 0.905 37 K CB 0.470 32.943 32.500 -0.045 0.000 1.068 37 K HN 0.547 nan 8.250 nan 0.000 0.470 38 L N 3.882 125.092 121.223 -0.021 0.000 2.322 38 L HA 0.344 4.684 4.340 -0.000 0.000 0.281 38 L C -0.255 176.610 176.870 -0.009 0.000 1.014 38 L CA -1.101 53.732 54.840 -0.011 0.000 0.815 38 L CB 1.600 43.655 42.059 -0.007 0.000 1.247 38 L HN 0.669 nan 8.230 nan 0.000 0.421 39 D N 1.763 122.159 120.400 -0.006 0.000 2.387 39 D HA 0.123 4.763 4.640 -0.000 0.000 0.251 39 D C 0.006 176.304 176.300 -0.003 0.000 1.141 39 D CA -0.479 53.518 54.000 -0.005 0.000 0.987 39 D CB 1.096 41.892 40.800 -0.005 0.000 1.116 39 D HN 0.279 nan 8.370 nan 0.000 0.491 40 K N 0.093 120.491 120.400 -0.003 0.000 2.466 40 K HA 0.164 4.484 4.320 -0.000 0.000 0.278 40 K C 0.834 177.431 176.600 -0.004 0.000 1.048 40 K CA 0.869 57.154 56.287 -0.002 0.000 1.088 40 K CB -0.246 32.252 32.500 -0.003 0.000 0.884 40 K HN 0.610 nan 8.250 nan 0.000 0.478 41 G N 3.031 111.829 108.800 -0.004 0.000 2.213 41 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 41 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 41 G C -0.266 174.631 174.900 -0.005 0.000 0.991 41 G CA 0.069 45.164 45.100 -0.008 0.000 0.629 41 G HN 0.681 nan 8.290 nan 0.000 0.517 42 E N 0.024 120.223 120.200 -0.002 0.000 2.398 42 E HA 0.459 4.809 4.350 -0.000 0.000 0.263 42 E C -0.093 176.511 176.600 0.006 0.000 1.046 42 E CA -0.024 56.376 56.400 -0.000 0.000 0.908 42 E CB 1.752 31.451 29.700 -0.001 0.000 0.963 42 E HN 0.160 nan 8.360 nan 0.000 0.431 43 V N 3.648 123.565 119.914 0.006 0.000 2.540 43 V HA 0.328 4.448 4.120 -0.000 0.000 0.302 43 V C -0.787 175.312 176.094 0.008 0.000 1.035 43 V CA -0.835 61.473 62.300 0.014 0.000 0.873 43 V CB 1.563 33.396 31.823 0.016 0.000 0.992 43 V HN 0.423 nan 8.190 nan 0.000 0.428 44 L N 6.231 127.461 121.223 0.012 0.000 2.341 44 L HA 0.735 5.075 4.340 -0.000 0.000 0.278 44 L C -0.956 175.921 176.870 0.012 0.000 1.005 44 L CA 0.030 54.873 54.840 0.004 0.000 0.818 44 L CB 1.556 43.616 42.059 0.001 0.000 1.259 44 L HN 0.574 nan 8.230 nan 0.000 0.418 45 I N 5.441 126.008 120.570 -0.004 0.000 2.382 45 I HA 0.734 4.904 4.170 -0.000 0.000 0.285 45 I C -0.273 175.834 176.117 -0.017 0.000 1.007 45 I CA -0.139 61.165 61.300 0.007 0.000 1.142 45 I CB 1.686 39.646 38.000 -0.066 0.000 1.289 45 I HN 0.708 nan 8.210 nan 0.000 0.453 46 A N 5.976 128.807 122.820 0.018 0.000 2.356 46 A HA 0.706 5.026 4.320 -0.000 0.000 0.310 46 A C -0.620 176.933 177.584 -0.052 0.000 1.075 46 A CA -0.620 51.395 52.037 -0.038 0.000 0.746 46 A CB 1.099 20.053 19.000 -0.077 0.000 1.221 46 A HN 0.648 nan 8.150 nan 0.000 0.443 47 Q N 0.599 120.375 119.800 -0.041 0.000 2.260 47 Q HA 0.480 4.820 4.340 -0.000 0.000 0.238 47 Q C -1.123 174.786 176.000 -0.153 0.000 0.948 47 Q CA -0.284 55.507 55.803 -0.021 0.000 0.895 47 Q CB 1.047 29.820 28.738 0.057 0.000 1.218 47 Q HN 0.658 nan 8.270 nan 0.000 0.470 48 F N 0.681 120.687 119.950 0.093 0.000 2.418 48 F HA 0.258 4.785 4.527 0.000 0.000 0.341 48 F C 1.015 176.858 175.800 0.072 0.000 1.120 48 F CA 0.126 58.171 58.000 0.075 0.000 1.232 48 F CB 1.100 40.132 39.000 0.053 0.000 1.175 48 F HN 0.520 nan 8.300 nan 0.000 0.569 49 T N -2.257 112.458 114.554 0.269 0.000 2.681 49 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 49 T C 0.656 175.419 174.700 0.105 0.000 1.157 49 T CA -0.695 61.502 62.100 0.163 0.000 1.025 49 T CB 1.265 70.225 68.868 0.153 0.000 1.441 49 T HN 0.638 nan 8.240 nan 0.000 0.504 50 E N -0.295 119.929 120.200 0.039 0.000 2.118 50 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 50 E C 1.313 177.745 176.600 -0.280 0.000 0.992 50 E CA 1.696 58.019 56.400 -0.129 0.000 0.804 50 E CB -0.201 29.384 29.700 -0.191 0.000 0.741 50 E HN 0.751 nan 8.360 nan 0.000 0.458 51 H N -1.502 117.573 119.070 0.009 0.000 2.562 51 H HA 0.198 4.754 4.556 0.000 0.000 0.267 51 H C -0.233 175.117 175.328 0.036 0.000 0.959 51 H CA 0.892 56.907 56.048 -0.054 0.000 1.204 51 H CB 0.962 30.609 29.762 -0.192 0.000 1.430 51 H HN -0.110 nan 8.280 nan 0.000 0.545 52 T N 0.067 114.766 114.554 0.241 0.000 2.892 52 T HA 0.178 4.528 4.350 -0.000 0.000 0.311 52 T C 0.368 175.282 174.700 0.355 0.000 1.033 52 T CA -0.470 61.841 62.100 0.353 0.000 0.991 52 T CB 1.103 70.193 68.868 0.371 0.000 0.981 52 T HN 0.281 nan 8.240 nan 0.000 0.457 53 S N 1.028 116.904 115.700 0.294 0.000 2.554 53 S HA 0.668 5.138 4.470 -0.000 0.000 0.226 53 S C 0.474 175.210 174.600 0.226 0.000 0.980 53 S CA -0.415 57.917 58.200 0.221 0.000 0.939 53 S CB 0.441 63.680 63.200 0.065 0.000 0.832 53 S HN 0.842 nan 8.310 nan 0.000 0.486 54 A N 0.807 123.850 122.820 0.372 0.000 2.566 54 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 54 A C -1.449 176.308 177.584 0.288 0.000 1.059 54 A CA -0.704 51.544 52.037 0.351 0.000 0.691 54 A CB 0.966 20.079 19.000 0.188 0.000 1.282 54 A HN 0.375 nan 8.150 nan 0.000 0.401 55 I N 1.344 122.054 120.570 0.233 0.000 2.533 55 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 55 I C -0.244 175.883 176.117 0.017 0.000 1.056 55 I CA -0.474 60.857 61.300 0.051 0.000 1.057 55 I CB 2.326 40.295 38.000 -0.051 0.000 1.240 55 I HN 0.697 nan 8.210 nan 0.000 0.423 56 K N 5.390 125.747 120.400 -0.071 0.000 2.221 56 K HA 0.739 5.059 4.320 -0.000 0.000 0.258 56 K C -1.530 175.008 176.600 -0.103 0.000 0.944 56 K CA -0.559 55.683 56.287 -0.075 0.000 0.823 56 K CB 2.031 34.464 32.500 -0.112 0.000 1.113 56 K HN 0.376 nan 8.250 nan 0.000 0.431 57 V N 4.385 124.263 119.914 -0.060 0.000 2.448 57 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 57 V C -0.435 175.632 176.094 -0.046 0.000 1.025 57 V CA -0.834 61.431 62.300 -0.059 0.000 0.859 57 V CB 1.416 33.216 31.823 -0.037 0.000 0.988 57 V HN 0.757 nan 8.190 nan 0.000 0.431 58 R N 3.038 123.506 120.500 -0.054 0.000 2.480 58 R HA 0.729 5.069 4.340 -0.000 0.000 0.306 58 R C -0.035 176.250 176.300 -0.025 0.000 0.958 58 R CA 0.485 56.565 56.100 -0.033 0.000 0.861 58 R CB 1.775 32.053 30.300 -0.037 0.000 1.171 58 R HN 1.177 nan 8.270 nan 0.000 0.445 59 G N 2.536 111.330 108.800 -0.011 0.000 2.479 59 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.686 59 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.686 59 G C -1.489 173.412 174.900 0.003 0.000 1.295 59 G CA -0.900 44.197 45.100 -0.005 0.000 0.922 59 G HN 0.587 nan 8.290 nan 0.000 0.582 60 K N 0.289 120.695 120.400 0.010 0.000 2.349 60 K HA 0.605 4.925 4.320 -0.000 0.000 0.289 60 K C 0.306 176.925 176.600 0.032 0.000 1.064 60 K CA 0.480 56.779 56.287 0.021 0.000 0.947 60 K CB 0.191 32.705 32.500 0.023 0.000 1.007 60 K HN 1.497 nan 8.250 nan 0.000 0.478 61 A N 4.249 127.095 122.820 0.044 0.000 2.572 61 A HA 0.338 4.658 4.320 -0.000 0.000 0.295 61 A C -2.166 175.485 177.584 0.111 0.000 1.072 61 A CA -0.719 51.358 52.037 0.068 0.000 0.691 61 A CB 0.833 19.855 19.000 0.036 0.000 1.291 61 A HN 0.712 nan 8.150 nan 0.000 0.404 62 Y N 1.227 121.526 120.300 -0.002 0.000 2.335 62 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 62 Y C -0.615 175.286 175.900 0.001 0.000 0.987 62 Y CA -0.370 57.731 58.100 0.001 0.000 1.140 62 Y CB 0.881 39.343 38.460 0.003 0.000 1.173 62 Y HN 0.524 nan 8.280 nan 0.000 0.486 63 I N 5.933 126.393 120.570 -0.184 0.000 2.433 63 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 63 I C -1.004 175.008 176.117 -0.174 0.000 1.001 63 I CA -0.728 60.507 61.300 -0.108 0.000 1.119 63 I CB 1.956 39.905 38.000 -0.085 0.000 1.289 63 I HN 0.507 nan 8.210 nan 0.000 0.438 64 Q N 4.436 124.197 119.800 -0.065 0.000 2.337 64 Q HA 0.632 4.972 4.340 -0.000 0.000 0.266 64 Q C -0.429 175.507 176.000 -0.108 0.000 1.023 64 Q CA -0.818 54.940 55.803 -0.075 0.000 0.829 64 Q CB 2.601 31.342 28.738 0.005 0.000 1.306 64 Q HN 0.769 nan 8.270 nan 0.000 0.449 65 T N -2.395 112.071 114.554 -0.147 0.000 2.742 65 T HA 0.382 4.732 4.350 -0.000 0.000 0.282 65 T C 0.613 175.152 174.700 -0.268 0.000 1.025 65 T CA -0.902 61.052 62.100 -0.243 0.000 1.020 65 T CB 1.341 70.077 68.868 -0.220 0.000 1.317 65 T HN 0.641 nan 8.240 nan 0.000 0.538 66 R N -0.632 119.632 120.500 -0.393 0.000 2.193 66 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 66 R C 1.391 177.559 176.300 -0.221 0.000 1.110 66 R CA 1.293 57.194 56.100 -0.332 0.000 0.988 66 R CB -0.340 29.727 30.300 -0.388 0.000 0.871 66 R HN 0.640 nan 8.270 nan 0.000 0.458 67 H N -1.417 117.616 119.070 -0.062 0.000 2.539 67 H HA 0.311 4.867 4.556 -0.000 0.000 0.269 67 H C 1.052 176.352 175.328 -0.047 0.000 0.980 67 H CA 0.806 56.827 56.048 -0.045 0.000 1.152 67 H CB 0.803 30.543 29.762 -0.036 0.000 1.407 67 H HN 0.448 nan 8.280 nan 0.000 0.564 68 G N -0.171 108.636 108.800 0.012 0.000 2.265 68 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.246 68 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.246 68 G C -1.326 173.537 174.900 -0.062 0.000 1.299 68 G CA -0.347 44.744 45.100 -0.014 0.000 1.117 68 G HN 0.105 nan 8.290 nan 0.000 0.485 69 V N 0.623 120.482 119.914 -0.090 0.000 2.532 69 V HA 0.802 4.922 4.120 -0.000 0.000 0.295 69 V C 0.220 176.195 176.094 -0.198 0.000 1.041 69 V CA -0.125 62.048 62.300 -0.211 0.000 0.926 69 V CB 1.380 33.045 31.823 -0.264 0.000 0.992 69 V HN 0.929 nan 8.190 nan 0.000 0.457 70 I N 2.767 123.184 120.570 -0.255 0.000 2.913 70 I HA 0.523 4.693 4.170 -0.000 0.000 0.302 70 I C -0.877 175.114 176.117 -0.210 0.000 1.246 70 I CA -0.157 61.041 61.300 -0.171 0.000 1.010 70 I CB 2.569 40.517 38.000 -0.088 0.000 1.259 70 I HN 0.677 nan 8.210 nan 0.000 0.434 71 E N 3.698 123.824 120.200 -0.124 0.000 2.210 71 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 71 E C -1.165 175.418 176.600 -0.029 0.000 0.883 71 E CA -0.773 55.582 56.400 -0.074 0.000 0.761 71 E CB 1.826 31.512 29.700 -0.022 0.000 1.156 71 E HN 0.597 nan 8.360 nan 0.000 0.412 72 S N 2.340 118.032 115.700 -0.013 0.000 2.646 72 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 72 S C -0.171 174.434 174.600 0.008 0.000 1.222 72 S CA -0.882 57.316 58.200 -0.004 0.000 1.014 72 S CB 1.495 64.692 63.200 -0.006 0.000 0.991 72 S HN 0.450 nan 8.310 nan 0.000 0.533 73 E N 0.199 120.404 120.200 0.008 0.000 2.248 73 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 73 E C 0.443 177.048 176.600 0.009 0.000 0.877 73 E CA -1.020 55.387 56.400 0.011 0.000 0.759 73 E CB 1.815 31.521 29.700 0.011 0.000 1.182 73 E HN 0.826 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.806 108.800 0.009 0.000 0.000 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 74 G CA 0.000 45.104 45.100 0.007 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000