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 2zp9_1_F DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGV 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 0.000 174.664 174.600 0.106 0.000 1.055 7 S CA 0.000 58.252 58.200 0.086 0.000 1.107 7 S CB 0.000 63.267 63.200 0.111 0.000 0.593 8 D N 2.976 123.414 120.400 0.064 0.000 2.382 8 D HA 0.541 5.181 4.640 0.000 0.000 0.240 8 D C 0.015 176.419 176.300 0.173 0.000 1.146 8 D CA 0.665 54.658 54.000 -0.011 0.000 0.897 8 D CB 0.345 41.124 40.800 -0.035 0.000 1.197 8 D HN 0.418 nan 8.370 nan 0.000 0.432 9 F N -1.496 118.533 119.950 0.130 0.000 2.626 9 F HA 0.662 5.189 4.527 0.000 0.000 0.311 9 F C -1.248 174.587 175.800 0.057 0.000 1.088 9 F CA -1.243 56.807 58.000 0.085 0.000 0.949 9 F CB 0.720 39.738 39.000 0.030 0.000 1.322 9 F HN 0.015 nan 8.300 nan 0.000 0.461 10 V N 2.174 122.273 119.914 0.309 0.000 2.555 10 V HA 0.600 4.720 4.120 0.000 0.000 0.302 10 V C -0.609 175.597 176.094 0.187 0.000 1.038 10 V CA -0.969 61.440 62.300 0.182 0.000 0.887 10 V CB 1.753 33.609 31.823 0.055 0.000 0.991 10 V HN 0.770 nan 8.190 nan 0.000 0.434 11 V N 5.817 125.829 119.914 0.163 0.000 2.407 11 V HA 0.493 4.613 4.120 0.000 0.000 0.278 11 V C -0.431 175.701 176.094 0.063 0.000 1.037 11 V CA -0.267 62.100 62.300 0.111 0.000 0.900 11 V CB 1.237 33.144 31.823 0.140 0.000 0.983 11 V HN 0.675 nan 8.190 nan 0.000 0.459 12 I N 5.036 125.635 120.570 0.048 0.000 2.410 12 I HA 0.443 4.613 4.170 0.000 0.000 0.286 12 I C -0.134 176.021 176.117 0.064 0.000 1.009 12 I CA -0.265 61.060 61.300 0.043 0.000 1.111 12 I CB 1.581 39.586 38.000 0.007 0.000 1.262 12 I HN 0.479 nan 8.210 nan 0.000 0.443 13 K N 5.512 125.982 120.400 0.116 0.000 2.293 13 K HA 0.782 5.102 4.320 0.000 0.000 0.267 13 K C -0.427 176.224 176.600 0.085 0.000 1.010 13 K CA -0.595 55.754 56.287 0.103 0.000 0.875 13 K CB 1.287 33.869 32.500 0.136 0.000 1.106 13 K HN 0.748 nan 8.250 nan 0.000 0.450 14 A N 5.248 128.093 122.820 0.042 0.000 2.492 14 A HA 0.163 4.483 4.320 0.000 0.000 0.254 14 A C 0.619 178.219 177.584 0.027 0.000 1.091 14 A CA -0.130 51.924 52.037 0.028 0.000 0.768 14 A CB 0.018 19.023 19.000 0.008 0.000 1.028 14 A HN 0.958 nan 8.150 nan 0.000 0.498 15 L N 1.329 122.572 121.223 0.033 0.000 2.554 15 L HA 0.178 4.518 4.340 0.000 0.000 0.225 15 L C 1.046 177.923 176.870 0.011 0.000 1.104 15 L CA 0.430 55.284 54.840 0.024 0.000 0.866 15 L CB -0.101 41.983 42.059 0.042 0.000 1.047 15 L HN 0.959 nan 8.230 nan 0.000 0.468 16 E N -1.882 118.323 120.200 0.009 0.000 2.445 16 E HA 0.344 4.694 4.350 0.000 0.000 0.273 16 E C -1.401 175.198 176.600 -0.002 0.000 0.961 16 E CA -1.019 55.382 56.400 0.003 0.000 0.807 16 E CB 0.971 30.673 29.700 0.004 0.000 1.362 16 E HN -0.189 nan 8.360 nan 0.000 0.453 17 D N -0.220 120.177 120.400 -0.005 0.000 2.372 17 D HA 0.377 5.017 4.640 0.000 0.000 0.243 17 D C 0.711 177.004 176.300 -0.012 0.000 1.121 17 D CA 1.371 55.366 54.000 -0.008 0.000 0.898 17 D CB 0.992 41.787 40.800 -0.008 0.000 1.202 17 D HN 0.844 nan 8.370 nan 0.000 0.428 18 G N 0.588 109.378 108.800 -0.016 0.000 2.160 18 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 18 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 18 G C 0.213 175.095 174.900 -0.029 0.000 1.022 18 G CA -0.066 45.020 45.100 -0.023 0.000 0.741 18 G HN 0.474 nan 8.290 nan 0.000 0.508 19 V N 0.622 120.520 119.914 -0.026 0.000 2.585 19 V HA 0.280 4.400 4.120 0.000 0.000 0.296 19 V C 0.461 176.524 176.094 -0.052 0.000 1.035 19 V CA -0.209 62.072 62.300 -0.031 0.000 1.084 19 V CB 1.107 32.919 31.823 -0.018 0.000 0.953 19 V HN 0.410 nan 8.190 nan 0.000 0.483 20 N N 3.238 121.896 118.700 -0.070 0.000 2.400 20 N HA 0.505 5.245 4.740 0.000 0.000 0.288 20 N C -0.863 174.573 175.510 -0.124 0.000 1.024 20 N CA -0.372 52.612 53.050 -0.110 0.000 0.894 20 N CB 1.997 40.401 38.487 -0.138 0.000 1.173 20 N HN 0.378 nan 8.380 nan 0.000 0.487 21 V N 3.643 123.475 119.914 -0.136 0.000 2.334 21 V HA 0.457 4.577 4.120 0.000 0.000 0.281 21 V C -0.176 175.790 176.094 -0.214 0.000 1.016 21 V CA -0.654 61.561 62.300 -0.142 0.000 0.832 21 V CB 0.320 32.087 31.823 -0.094 0.000 0.999 21 V HN 0.463 nan 8.190 nan 0.000 0.439 22 I N 3.874 124.276 120.570 -0.281 0.000 2.377 22 I HA 0.653 4.823 4.170 0.000 0.000 0.293 22 I C 0.882 176.825 176.117 -0.290 0.000 0.987 22 I CA -0.090 60.963 61.300 -0.411 0.000 1.185 22 I CB 1.647 39.169 38.000 -0.795 0.000 1.341 22 I HN 0.604 nan 8.210 nan 0.000 0.455 23 G N 6.353 114.972 108.800 -0.302 0.000 2.319 23 G HA2 0.634 4.594 3.960 0.000 0.000 0.308 23 G HA3 0.634 4.594 3.960 0.000 0.000 0.308 23 G C -0.768 174.109 174.900 -0.038 0.000 1.117 23 G CA -0.379 44.604 45.100 -0.196 0.000 0.903 23 G HN 0.304 nan 8.290 nan 0.000 0.436 24 L N 1.507 122.848 121.223 0.196 0.000 2.357 24 L HA 0.399 4.739 4.340 0.000 0.000 0.273 24 L C 0.978 178.069 176.870 0.368 0.000 1.080 24 L CA -0.237 54.794 54.840 0.319 0.000 0.803 24 L CB 1.687 43.911 42.059 0.275 0.000 1.174 24 L HN 0.395 nan 8.230 nan 0.000 0.443 25 T N 2.121 116.871 114.554 0.326 0.000 2.851 25 T HA 0.232 4.582 4.350 0.000 0.000 0.298 25 T C 0.297 175.084 174.700 0.146 0.000 0.977 25 T CA -0.434 61.802 62.100 0.225 0.000 1.126 25 T CB 0.284 69.251 68.868 0.165 0.000 0.916 25 T HN 0.452 nan 8.240 nan 0.000 0.529 26 R N 1.851 122.415 120.500 0.106 0.000 2.442 26 R HA 0.479 4.819 4.340 0.000 0.000 0.291 26 R C 0.477 176.795 176.300 0.030 0.000 1.069 26 R CA 0.498 56.635 56.100 0.062 0.000 1.022 26 R CB -0.277 30.040 30.300 0.028 0.000 0.976 26 R HN 0.964 nan 8.270 nan 0.000 0.443 27 G N 1.407 110.223 108.800 0.026 0.000 2.359 27 G HA2 0.112 4.072 3.960 0.000 0.000 0.303 27 G HA3 0.112 4.072 3.960 0.000 0.000 0.303 27 G C 0.055 174.966 174.900 0.019 0.000 1.293 27 G CA -0.264 44.845 45.100 0.014 0.000 0.964 27 G HN 0.681 nan 8.290 nan 0.000 0.531 28 A N -0.868 121.959 122.820 0.013 0.000 1.940 28 A HA 0.175 4.495 4.320 0.000 0.000 0.219 28 A C 0.877 178.469 177.584 0.014 0.000 1.176 28 A CA 2.442 54.486 52.037 0.011 0.000 0.631 28 A CB -0.426 18.578 19.000 0.007 0.000 0.814 28 A HN 0.687 nan 8.150 nan 0.000 0.446 29 D N -1.168 119.243 120.400 0.019 0.000 2.340 29 D HA 0.506 5.146 4.640 0.000 0.000 0.240 29 D C -1.022 175.297 176.300 0.032 0.000 1.001 29 D CA -0.045 53.966 54.000 0.018 0.000 0.888 29 D CB 1.529 42.338 40.800 0.014 0.000 1.310 29 D HN 0.020 nan 8.370 nan 0.000 0.474 30 T N 0.689 115.257 114.554 0.025 0.000 2.847 30 T HA 0.569 4.919 4.350 0.000 0.000 0.291 30 T C 0.065 174.774 174.700 0.014 0.000 0.998 30 T CA -0.996 61.131 62.100 0.044 0.000 0.967 30 T CB 1.513 70.409 68.868 0.046 0.000 0.954 30 T HN 0.411 nan 8.240 nan 0.000 0.441 31 R N 0.922 121.461 120.500 0.064 0.000 2.867 31 R HA 0.704 5.044 4.340 0.000 0.000 0.268 31 R C -1.372 175.045 176.300 0.195 0.000 1.014 31 R CA -1.056 55.060 56.100 0.028 0.000 0.946 31 R CB 0.891 31.219 30.300 0.048 0.000 1.208 31 R HN 0.228 nan 8.270 nan 0.000 0.477 32 F N 2.964 122.941 119.950 0.044 0.000 2.468 32 F HA 0.141 4.668 4.527 0.000 0.000 0.356 32 F C 1.363 177.177 175.800 0.023 0.000 1.167 32 F CA -0.688 57.311 58.000 -0.002 0.000 1.135 32 F CB -0.096 38.882 39.000 -0.037 0.000 1.197 32 F HN 0.780 nan 8.300 nan 0.000 0.569 33 H N 0.159 119.365 119.070 0.226 0.000 2.465 33 H HA 0.138 4.694 4.556 0.000 0.000 0.289 33 H C -0.081 175.355 175.328 0.179 0.000 1.022 33 H CA 0.880 57.026 56.048 0.163 0.000 1.340 33 H CB 0.144 29.989 29.762 0.138 0.000 1.437 33 H HN 0.519 nan 8.280 nan 0.000 0.539 34 H N -0.539 118.218 119.070 -0.522 0.000 3.086 34 H HA 0.461 5.017 4.556 0.000 0.000 0.353 34 H C -1.630 173.509 175.328 -0.314 0.000 1.134 34 H CA -0.643 55.221 56.048 -0.307 0.000 1.248 34 H CB 2.011 31.653 29.762 -0.200 0.000 1.878 34 H HN 0.204 nan 8.280 nan 0.000 0.527 35 S N 3.344 118.482 115.700 -0.938 0.000 2.552 35 S HA 0.375 4.845 4.470 0.000 0.000 0.314 35 S C -0.860 173.346 174.600 -0.657 0.000 1.099 35 S CA -0.710 57.105 58.200 -0.641 0.000 1.070 35 S CB 0.986 63.922 63.200 -0.439 0.000 0.998 35 S HN 0.666 nan 8.310 nan 0.000 0.474 36 E N 2.862 122.890 120.200 -0.288 0.000 2.242 36 E HA 0.474 4.824 4.350 0.000 0.000 0.275 36 E C -0.759 175.785 176.600 -0.094 0.000 1.002 36 E CA -0.595 55.756 56.400 -0.082 0.000 0.841 36 E CB 0.984 30.707 29.700 0.038 0.000 1.109 36 E HN 0.540 nan 8.360 nan 0.000 0.394 37 K N 3.910 124.278 120.400 -0.054 0.000 2.235 37 K HA 0.445 4.765 4.320 0.000 0.000 0.266 37 K C -1.423 175.159 176.600 -0.030 0.000 0.980 37 K CA -0.421 55.836 56.287 -0.050 0.000 0.849 37 K CB 0.505 32.979 32.500 -0.043 0.000 1.098 37 K HN 0.481 nan 8.250 nan 0.000 0.445 38 L N 3.816 125.021 121.223 -0.030 0.000 2.372 38 L HA 0.424 4.764 4.340 0.000 0.000 0.273 38 L C -0.865 175.996 176.870 -0.016 0.000 0.989 38 L CA -1.109 53.719 54.840 -0.019 0.000 0.841 38 L CB 1.666 43.715 42.059 -0.016 0.000 1.225 38 L HN 0.605 nan 8.230 nan 0.000 0.414 39 D N 2.490 122.883 120.400 -0.013 0.000 2.264 39 D HA 0.113 4.753 4.640 0.000 0.000 0.249 39 D C 0.092 176.387 176.300 -0.008 0.000 1.070 39 D CA -0.497 53.497 54.000 -0.011 0.000 0.912 39 D CB 1.769 42.563 40.800 -0.011 0.000 1.193 39 D HN 0.319 nan 8.370 nan 0.000 0.427 40 K N 0.479 120.876 120.400 -0.006 0.000 2.472 40 K HA -0.057 4.263 4.320 0.000 0.000 0.269 40 K C 0.956 177.552 176.600 -0.007 0.000 1.056 40 K CA 1.193 57.477 56.287 -0.005 0.000 1.158 40 K CB -0.282 32.214 32.500 -0.006 0.000 0.821 40 K HN 0.709 nan 8.250 nan 0.000 0.486 41 G N 2.789 111.586 108.800 -0.005 0.000 2.175 41 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 41 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 41 G C -0.225 174.671 174.900 -0.007 0.000 0.982 41 G CA 0.205 45.299 45.100 -0.010 0.000 0.641 41 G HN 0.667 nan 8.290 nan 0.000 0.527 42 E N -0.080 120.118 120.200 -0.004 0.000 2.301 42 E HA 0.511 4.861 4.350 0.000 0.000 0.275 42 E C -0.135 176.466 176.600 0.002 0.000 1.030 42 E CA -0.490 55.907 56.400 -0.004 0.000 0.852 42 E CB 1.995 31.691 29.700 -0.007 0.000 1.060 42 E HN 0.103 nan 8.360 nan 0.000 0.401 43 V N 4.035 123.949 119.914 -0.000 0.000 2.513 43 V HA 0.308 4.428 4.120 0.000 0.000 0.299 43 V C -0.709 175.381 176.094 -0.007 0.000 1.035 43 V CA -0.791 61.512 62.300 0.006 0.000 0.889 43 V CB 1.511 33.337 31.823 0.006 0.000 0.988 43 V HN 0.423 nan 8.190 nan 0.000 0.440 44 L N 6.706 127.926 121.223 -0.005 0.000 2.349 44 L HA 0.704 5.044 4.340 0.000 0.000 0.278 44 L C -0.841 176.014 176.870 -0.025 0.000 0.996 44 L CA -0.041 54.787 54.840 -0.020 0.000 0.825 44 L CB 1.457 43.503 42.059 -0.021 0.000 1.243 44 L HN 0.547 nan 8.230 nan 0.000 0.412 45 I N 5.334 125.872 120.570 -0.053 0.000 2.312 45 I HA 0.743 4.913 4.170 0.000 0.000 0.290 45 I C 0.081 176.150 176.117 -0.081 0.000 1.008 45 I CA -0.158 61.093 61.300 -0.082 0.000 1.226 45 I CB 1.540 39.428 38.000 -0.187 0.000 1.371 45 I HN 0.730 nan 8.210 nan 0.000 0.468 46 A N 6.066 128.865 122.820 -0.036 0.000 2.343 46 A HA 0.656 4.976 4.320 0.000 0.000 0.308 46 A C -0.578 177.005 177.584 -0.001 0.000 1.092 46 A CA -0.674 51.334 52.037 -0.050 0.000 0.751 46 A CB 0.945 19.885 19.000 -0.099 0.000 1.203 46 A HN 0.669 nan 8.150 nan 0.000 0.452 47 Q N 0.968 120.783 119.800 0.024 0.000 2.259 47 Q HA 0.401 4.741 4.340 0.000 0.000 0.246 47 Q C -1.217 174.785 176.000 0.004 0.000 0.920 47 Q CA -0.134 55.737 55.803 0.114 0.000 0.895 47 Q CB 1.265 30.088 28.738 0.142 0.000 1.220 47 Q HN 0.657 nan 8.270 nan 0.000 0.439 48 F N 1.477 121.485 119.950 0.096 0.000 2.495 48 F HA 0.109 4.636 4.527 0.000 0.000 0.365 48 F C 1.034 176.875 175.800 0.069 0.000 1.090 48 F CA 0.236 58.280 58.000 0.074 0.000 1.235 48 F CB 0.787 39.814 39.000 0.045 0.000 1.119 48 F HN 0.453 nan 8.300 nan 0.000 0.562 49 T N -1.278 113.413 114.554 0.228 0.000 2.858 49 T HA 0.264 4.614 4.350 0.000 0.000 0.285 49 T C 0.921 175.686 174.700 0.109 0.000 1.052 49 T CA -0.728 61.461 62.100 0.149 0.000 1.009 49 T CB 1.462 70.406 68.868 0.128 0.000 1.241 49 T HN 0.654 nan 8.240 nan 0.000 0.542 50 E N -0.005 120.228 120.200 0.055 0.000 2.097 50 E HA -0.299 4.051 4.350 0.000 0.000 0.196 50 E C 1.340 177.831 176.600 -0.182 0.000 1.000 50 E CA 1.909 58.263 56.400 -0.078 0.000 0.804 50 E CB -0.253 29.360 29.700 -0.145 0.000 0.740 50 E HN 0.790 nan 8.360 nan 0.000 0.454 51 H N -1.297 117.765 119.070 -0.014 0.000 2.562 51 H HA 0.217 4.773 4.556 0.000 0.000 0.267 51 H C -0.220 175.076 175.328 -0.054 0.000 0.959 51 H CA 1.018 57.020 56.048 -0.077 0.000 1.204 51 H CB 0.865 30.520 29.762 -0.178 0.000 1.430 51 H HN -0.068 nan 8.280 nan 0.000 0.545 52 T N -0.112 114.531 114.554 0.149 0.000 2.815 52 T HA 0.260 4.610 4.350 0.000 0.000 0.289 52 T C 0.427 175.308 174.700 0.302 0.000 1.000 52 T CA -0.444 61.795 62.100 0.232 0.000 0.958 52 T CB 1.332 70.348 68.868 0.248 0.000 0.944 52 T HN 0.287 nan 8.240 nan 0.000 0.442 53 S N 0.871 116.771 115.700 0.333 0.000 2.780 53 S HA 0.635 5.105 4.470 0.000 0.000 0.248 53 S C 0.268 175.155 174.600 0.480 0.000 1.036 53 S CA -0.395 58.050 58.200 0.407 0.000 1.061 53 S CB 0.506 63.812 63.200 0.178 0.000 1.037 53 S HN 0.866 nan 8.310 nan 0.000 0.584 54 A N 0.975 124.079 122.820 0.473 0.000 2.465 54 A HA 0.752 5.072 4.320 0.000 0.000 0.292 54 A C -1.202 176.523 177.584 0.234 0.000 1.041 54 A CA -0.554 51.746 52.037 0.439 0.000 0.718 54 A CB 0.942 20.098 19.000 0.259 0.000 1.266 54 A HN 0.394 nan 8.150 nan 0.000 0.403 55 I N 1.731 122.402 120.570 0.168 0.000 2.404 55 I HA 0.428 4.598 4.170 0.000 0.000 0.293 55 I C 0.127 176.255 176.117 0.019 0.000 0.992 55 I CA -0.285 60.996 61.300 -0.032 0.000 1.149 55 I CB 1.963 39.833 38.000 -0.217 0.000 1.315 55 I HN 0.634 nan 8.210 nan 0.000 0.446 56 K N 5.420 125.794 120.400 -0.044 0.000 2.323 56 K HA 0.656 4.976 4.320 0.000 0.000 0.259 56 K C -1.513 175.034 176.600 -0.089 0.000 0.947 56 K CA -0.596 55.663 56.287 -0.047 0.000 0.819 56 K CB 1.787 34.249 32.500 -0.063 0.000 1.109 56 K HN 0.333 nan 8.250 nan 0.000 0.429 57 V N 4.935 124.818 119.914 -0.051 0.000 2.357 57 V HA 0.393 4.513 4.120 0.000 0.000 0.284 57 V C -0.241 175.826 176.094 -0.045 0.000 1.018 57 V CA -0.761 61.507 62.300 -0.054 0.000 0.841 57 V CB 1.281 33.085 31.823 -0.031 0.000 0.991 57 V HN 0.689 nan 8.190 nan 0.000 0.437 58 R N 3.415 123.878 120.500 -0.061 0.000 2.338 58 R HA 0.681 5.021 4.340 0.000 0.000 0.317 58 R C 0.207 176.487 176.300 -0.033 0.000 0.968 58 R CA 0.536 56.609 56.100 -0.046 0.000 0.849 58 R CB 1.505 31.766 30.300 -0.064 0.000 1.128 58 R HN 1.094 nan 8.270 nan 0.000 0.448 59 G N 2.665 111.455 108.800 -0.017 0.000 2.675 59 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 59 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 59 G C -1.115 173.786 174.900 0.001 0.000 1.215 59 G CA -0.929 44.165 45.100 -0.009 0.000 0.777 59 G HN 0.586 nan 8.290 nan 0.000 0.638 60 K N 0.418 120.823 120.400 0.008 0.000 2.437 60 K HA 0.426 4.746 4.320 0.000 0.000 0.277 60 K C 0.592 177.210 176.600 0.030 0.000 1.073 60 K CA 1.183 57.482 56.287 0.020 0.000 1.105 60 K CB 0.212 32.725 32.500 0.021 0.000 0.881 60 K HN 1.399 nan 8.250 nan 0.000 0.475 61 A N 3.925 126.772 122.820 0.044 0.000 2.594 61 A HA 0.319 4.639 4.320 0.000 0.000 0.295 61 A C -2.086 175.566 177.584 0.113 0.000 1.071 61 A CA -0.763 51.315 52.037 0.069 0.000 0.685 61 A CB 0.807 19.830 19.000 0.039 0.000 1.285 61 A HN 0.642 nan 8.150 nan 0.000 0.405 62 Y N 1.089 121.391 120.300 0.004 0.000 2.326 62 Y HA 0.673 5.223 4.550 0.000 0.000 0.337 62 Y C -0.876 175.033 175.900 0.015 0.000 1.023 62 Y CA -0.442 57.664 58.100 0.010 0.000 1.143 62 Y CB 0.812 39.278 38.460 0.010 0.000 1.183 62 Y HN 0.494 nan 8.280 nan 0.000 0.485 63 I N 5.644 125.995 120.570 -0.365 0.000 2.436 63 I HA 0.335 4.505 4.170 0.000 0.000 0.289 63 I C -0.936 174.985 176.117 -0.327 0.000 1.010 63 I CA -0.407 60.755 61.300 -0.231 0.000 1.098 63 I CB 2.016 39.947 38.000 -0.115 0.000 1.266 63 I HN 0.532 nan 8.210 nan 0.000 0.434 64 Q N 4.673 124.382 119.800 -0.152 0.000 2.331 64 Q HA 0.691 5.031 4.340 0.000 0.000 0.267 64 Q C -0.624 175.362 176.000 -0.023 0.000 1.006 64 Q CA -0.760 54.989 55.803 -0.089 0.000 0.818 64 Q CB 2.541 31.285 28.738 0.011 0.000 1.276 64 Q HN 0.786 nan 8.270 nan 0.000 0.450 65 T N -2.373 112.146 114.554 -0.059 0.000 2.858 65 T HA 0.341 4.691 4.350 0.000 0.000 0.285 65 T C 0.782 175.399 174.700 -0.138 0.000 1.052 65 T CA -0.971 61.065 62.100 -0.106 0.000 1.009 65 T CB 1.408 70.180 68.868 -0.159 0.000 1.241 65 T HN 0.668 nan 8.240 nan 0.000 0.542 66 R N -0.144 120.213 120.500 -0.239 0.000 2.159 66 R HA -0.166 4.174 4.340 0.000 0.000 0.237 66 R C 1.334 177.640 176.300 0.009 0.000 1.131 66 R CA 1.604 57.602 56.100 -0.171 0.000 0.982 66 R CB -0.490 29.679 30.300 -0.219 0.000 0.868 66 R HN 0.724 nan 8.270 nan 0.000 0.453 67 H N -1.442 117.598 119.070 -0.050 0.000 2.300 67 H HA 0.314 4.870 4.556 0.000 0.000 0.312 67 H C 1.378 176.686 175.328 -0.033 0.000 1.057 67 H CA 1.309 57.334 56.048 -0.039 0.000 1.380 67 H CB -0.148 29.592 29.762 -0.036 0.000 1.424 67 H HN 0.418 nan 8.280 nan 0.000 0.534 68 G N -0.802 108.049 108.800 0.084 0.000 2.947 68 G HA2 0.389 4.349 3.960 0.000 0.000 0.115 68 G HA3 0.389 4.349 3.960 0.000 0.000 0.115 68 G C -0.995 173.882 174.900 -0.038 0.000 1.214 68 G CA 0.522 45.635 45.100 0.022 0.000 1.324 68 G HN 0.419 nan 8.290 nan 0.000 0.645 69 V N 0.000 119.879 119.914 -0.058 0.000 2.409 69 V HA 0.000 4.120 4.120 0.000 0.000 0.244 69 V CA 0.000 62.209 62.300 -0.151 0.000 1.235 69 V CB 0.000 31.682 31.823 -0.235 0.000 1.184 69 V HN 0.000 nan 8.190 nan 0.000 0.556