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 1sqv_1_J DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE N 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.308 62.300 0.013 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 A N 0.471 123.296 122.820 0.009 0.000 2.115 2 A HA 0.431 4.751 4.320 -0.000 0.000 0.211 2 A C 0.522 178.109 177.584 0.005 0.000 1.169 2 A CA 1.462 53.504 52.037 0.008 0.000 0.787 2 A CB -1.251 17.753 19.000 0.006 0.000 0.858 2 A HN 0.659 nan 8.150 nan 0.000 0.474 3 P HA 0.073 nan 4.420 nan 0.000 0.214 3 P C 0.947 178.251 177.300 0.006 0.000 1.144 3 P CA 1.171 64.273 63.100 0.003 0.000 0.884 3 P CB -0.159 31.542 31.700 0.001 0.000 0.784 4 T N -0.361 114.200 114.554 0.012 0.000 3.467 4 T HA 0.240 4.590 4.350 -0.000 0.000 0.232 4 T C 0.703 175.422 174.700 0.031 0.000 0.876 4 T CA -0.108 62.004 62.100 0.020 0.000 0.939 4 T CB -1.052 67.828 68.868 0.019 0.000 1.165 4 T HN -0.071 nan 8.240 nan 0.000 0.615 5 L N 0.546 121.787 121.223 0.030 0.000 2.694 5 L HA 0.227 4.567 4.340 -0.000 0.000 0.228 5 L C 2.627 179.531 176.870 0.056 0.000 1.048 5 L CA 0.686 55.551 54.840 0.042 0.000 0.887 5 L CB -0.075 42.004 42.059 0.032 0.000 1.265 5 L HN 0.410 nan 8.230 nan 0.000 0.492 6 T N -1.124 113.449 114.554 0.032 0.000 2.699 6 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 6 T C 1.848 176.583 174.700 0.058 0.000 1.036 6 T CA 1.218 63.327 62.100 0.014 0.000 1.147 6 T CB -0.910 67.936 68.868 -0.037 0.000 0.862 6 T HN 0.370 nan 8.240 nan 0.000 0.446 7 A N 2.177 125.035 122.820 0.063 0.000 1.859 7 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 7 A C 2.543 180.224 177.584 0.161 0.000 1.198 7 A CA 1.918 54.023 52.037 0.114 0.000 0.629 7 A CB -0.874 18.169 19.000 0.072 0.000 0.830 7 A HN 0.444 nan 8.150 nan 0.000 0.446 8 R N -1.278 119.291 120.500 0.114 0.000 2.091 8 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 8 R C 2.088 178.474 176.300 0.144 0.000 1.136 8 R CA 1.526 57.689 56.100 0.105 0.000 0.959 8 R CB -0.547 29.796 30.300 0.072 0.000 0.856 8 R HN 0.442 nan 8.270 nan 0.000 0.437 9 L N -0.191 121.148 121.223 0.192 0.000 2.013 9 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 9 L C 2.214 179.391 176.870 0.511 0.000 1.073 9 L CA 1.841 56.883 54.840 0.337 0.000 0.753 9 L CB -0.893 41.384 42.059 0.363 0.000 0.890 9 L HN 0.219 nan 8.230 nan 0.000 0.432 10 Y N -0.885 119.586 120.300 0.285 0.000 2.163 10 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 10 Y C 2.715 178.753 175.900 0.229 0.000 1.136 10 Y CA 1.718 59.989 58.100 0.284 0.000 1.147 10 Y CB -0.460 38.040 38.460 0.066 0.000 0.987 10 Y HN 0.109 nan 8.280 nan 0.000 0.509 11 S N 0.305 115.986 115.700 -0.032 0.000 2.365 11 S HA -0.217 4.252 4.470 -0.000 0.000 0.225 11 S C 1.907 176.448 174.600 -0.099 0.000 1.039 11 S CA 1.932 60.067 58.200 -0.108 0.000 1.033 11 S CB -0.617 62.595 63.200 0.020 0.000 0.887 11 S HN 0.454 nan 8.310 nan 0.000 0.447 12 L N -0.763 120.449 121.223 -0.018 0.000 2.375 12 L HA 0.257 4.597 4.340 -0.000 0.000 0.215 12 L C 1.198 178.034 176.870 -0.055 0.000 1.108 12 L CA 0.759 55.585 54.840 -0.023 0.000 0.830 12 L CB 0.260 42.323 42.059 0.006 0.000 0.959 12 L HN 0.209 nan 8.230 nan 0.000 0.457 13 L N -3.819 117.366 121.223 -0.063 0.000 3.066 13 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 13 L C 0.885 177.592 176.870 -0.271 0.000 1.101 13 L CA 0.578 55.295 54.840 -0.205 0.000 1.022 13 L CB 0.298 42.161 42.059 -0.326 0.000 1.600 13 L HN -0.046 nan 8.230 nan 0.000 0.559 14 F N -1.374 118.578 119.950 0.004 0.000 2.712 14 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 14 F C 2.353 178.098 175.800 -0.092 0.000 1.114 14 F CA 0.018 58.098 58.000 0.133 0.000 1.305 14 F CB 0.109 39.276 39.000 0.279 0.000 1.086 14 F HN -0.184 nan 8.300 nan 0.000 0.599 15 R N 0.804 121.161 120.500 -0.238 0.000 2.070 15 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 15 R C 0.955 177.201 176.300 -0.091 0.000 1.138 15 R CA 1.065 56.986 56.100 -0.298 0.000 0.936 15 R CB -0.044 30.028 30.300 -0.381 0.000 0.839 15 R HN -0.003 nan 8.270 nan 0.000 0.429 16 R N 0.334 120.797 120.500 -0.062 0.000 2.347 16 R HA 0.031 4.371 4.340 -0.000 0.000 0.304 16 R C 0.406 176.723 176.300 0.030 0.000 1.072 16 R CA 0.118 56.205 56.100 -0.021 0.000 0.980 16 R CB 1.130 31.416 30.300 -0.023 0.000 0.986 16 R HN 0.292 nan 8.270 nan 0.000 0.448 17 T N 0.594 115.161 114.554 0.021 0.000 3.007 17 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 17 T C 1.659 176.430 174.700 0.119 0.000 1.107 17 T CA 1.333 63.475 62.100 0.069 0.000 1.118 17 T CB 0.091 68.966 68.868 0.012 0.000 0.889 17 T HN 0.601 nan 8.240 nan 0.000 0.506 18 S N 2.590 118.327 115.700 0.061 0.000 2.335 18 S HA -0.166 4.304 4.470 -0.000 0.000 0.216 18 S C 2.543 177.163 174.600 0.032 0.000 1.032 18 S CA 1.679 59.903 58.200 0.040 0.000 1.000 18 S CB -1.376 61.832 63.200 0.013 0.000 0.928 18 S HN 0.748 nan 8.310 nan 0.000 0.434 19 T N 0.002 114.563 114.554 0.012 0.000 2.833 19 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 19 T C 1.496 176.158 174.700 -0.064 0.000 1.054 19 T CA 1.050 63.127 62.100 -0.038 0.000 1.135 19 T CB -0.856 67.976 68.868 -0.060 0.000 0.869 19 T HN 0.227 nan 8.240 nan 0.000 0.466 20 F N 2.922 122.775 119.950 -0.162 0.000 2.043 20 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 20 F C 2.739 178.467 175.800 -0.120 0.000 1.121 20 F CA 1.545 59.443 58.000 -0.169 0.000 1.199 20 F CB -0.977 38.002 39.000 -0.035 0.000 0.968 20 F HN 0.269 nan 8.300 nan 0.000 0.478 21 A N -0.100 122.757 122.820 0.063 0.000 1.933 21 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 21 A C 2.115 179.638 177.584 -0.102 0.000 1.175 21 A CA 1.641 53.656 52.037 -0.037 0.000 0.628 21 A CB -1.245 17.789 19.000 0.057 0.000 0.814 21 A HN 0.535 nan 8.150 nan 0.000 0.444 22 L N -0.511 120.665 121.223 -0.079 0.000 2.083 22 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 22 L C 2.484 179.283 176.870 -0.119 0.000 1.083 22 L CA 2.592 57.385 54.840 -0.078 0.000 0.752 22 L CB -0.674 41.352 42.059 -0.056 0.000 0.899 22 L HN 0.346 nan 8.230 nan 0.000 0.433 23 T N 0.077 114.507 114.554 -0.205 0.000 2.737 23 T HA -0.162 4.187 4.350 -0.000 0.000 0.265 23 T C 1.833 176.392 174.700 -0.236 0.000 1.038 23 T CA 1.816 63.763 62.100 -0.255 0.000 1.144 23 T CB -0.422 68.181 68.868 -0.442 0.000 0.866 23 T HN 0.582 nan 8.240 nan 0.000 0.434 24 I N 0.102 120.479 120.570 -0.322 0.000 2.454 24 I HA -0.039 4.131 4.170 -0.000 0.000 0.254 24 I C 2.078 178.115 176.117 -0.133 0.000 1.156 24 I CA 1.218 62.364 61.300 -0.257 0.000 1.433 24 I CB -0.479 37.320 38.000 -0.335 0.000 1.082 24 I HN 0.003 nan 8.210 nan 0.000 0.432 25 V N 0.014 119.867 119.914 -0.102 0.000 2.426 25 V HA -0.092 4.028 4.120 -0.000 0.000 0.242 25 V C 2.560 178.645 176.094 -0.015 0.000 1.036 25 V CA 1.433 63.702 62.300 -0.051 0.000 1.044 25 V CB 0.174 31.970 31.823 -0.045 0.000 0.688 25 V HN 0.370 nan 8.190 nan 0.000 0.462 26 V N 0.937 120.849 119.914 -0.003 0.000 2.343 26 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 26 V C 2.586 178.784 176.094 0.172 0.000 1.051 26 V CA 2.263 64.606 62.300 0.072 0.000 1.036 26 V CB -1.220 30.646 31.823 0.071 0.000 0.654 26 V HN 0.622 nan 8.190 nan 0.000 0.451 27 G N -0.952 107.901 108.800 0.089 0.000 2.471 27 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 27 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 27 G C 1.628 176.616 174.900 0.147 0.000 1.125 27 G CA 0.920 46.088 45.100 0.114 0.000 0.775 27 G HN 0.607 nan 8.290 nan 0.000 0.548 28 A N 0.130 122.999 122.820 0.082 0.000 1.935 28 A HA 0.286 4.606 4.320 -0.000 0.000 0.214 28 A C 2.211 179.881 177.584 0.143 0.000 1.178 28 A CA 1.028 53.120 52.037 0.092 0.000 0.640 28 A CB -0.280 18.728 19.000 0.013 0.000 0.825 28 A HN 0.320 nan 8.150 nan 0.000 0.447 29 L N -1.128 120.140 121.223 0.075 0.000 2.012 29 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 29 L C 2.121 178.988 176.870 -0.004 0.000 1.073 29 L CA 1.964 56.795 54.840 -0.015 0.000 0.748 29 L CB -0.973 41.003 42.059 -0.139 0.000 0.891 29 L HN 0.368 nan 8.230 nan 0.000 0.431 30 F N -1.629 118.365 119.950 0.074 0.000 2.216 30 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 30 F C 2.296 178.164 175.800 0.113 0.000 1.085 30 F CA 1.636 59.682 58.000 0.077 0.000 1.326 30 F CB -0.709 38.331 39.000 0.068 0.000 1.027 30 F HN 0.120 nan 8.300 nan 0.000 0.497 31 F N 0.622 120.688 119.950 0.193 0.000 2.206 31 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 31 F C 2.437 178.313 175.800 0.127 0.000 1.090 31 F CA 1.387 59.462 58.000 0.126 0.000 1.323 31 F CB -0.349 38.681 39.000 0.050 0.000 1.028 31 F HN -0.042 nan 8.300 nan 0.000 0.492 32 E N -0.025 120.288 120.200 0.188 0.000 2.152 32 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 32 E C 2.320 178.952 176.600 0.053 0.000 0.983 32 E CA 0.715 57.187 56.400 0.119 0.000 0.818 32 E CB -0.031 29.735 29.700 0.110 0.000 0.758 32 E HN 0.289 nan 8.360 nan 0.000 0.467 33 R N 0.613 121.134 120.500 0.035 0.000 2.070 33 R HA -0.111 4.229 4.340 -0.000 0.000 0.233 33 R C 2.098 178.396 176.300 -0.004 0.000 1.137 33 R CA 1.889 57.999 56.100 0.016 0.000 0.945 33 R CB -0.561 29.753 30.300 0.024 0.000 0.845 33 R HN 0.127 nan 8.270 nan 0.000 0.430 34 A N -0.817 121.990 122.820 -0.022 0.000 2.014 34 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 34 A C 2.038 179.555 177.584 -0.112 0.000 1.163 34 A CA 1.055 53.059 52.037 -0.056 0.000 0.652 34 A CB -0.653 18.318 19.000 -0.049 0.000 0.808 34 A HN 0.487 nan 8.150 nan 0.000 0.449 35 F N 0.783 120.506 119.950 -0.377 0.000 2.118 35 F HA -0.035 4.492 4.527 -0.000 0.000 0.293 35 F C 1.628 177.332 175.800 -0.161 0.000 1.102 35 F CA 1.691 59.477 58.000 -0.357 0.000 1.247 35 F CB -0.092 38.570 39.000 -0.562 0.000 1.017 35 F HN 0.181 nan 8.300 nan 0.000 0.475 36 D N -0.056 120.321 120.400 -0.038 0.000 2.263 36 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 36 D C 2.048 178.291 176.300 -0.095 0.000 0.971 36 D CA 0.705 54.661 54.000 -0.074 0.000 0.867 36 D CB -0.221 40.585 40.800 0.010 0.000 0.929 36 D HN 0.456 nan 8.370 nan 0.000 0.492 37 Q N -0.069 119.679 119.800 -0.087 0.000 1.896 37 Q HA -0.046 4.294 4.340 -0.000 0.000 0.205 37 Q C 2.230 178.165 176.000 -0.108 0.000 0.978 37 Q CA 1.329 57.089 55.803 -0.072 0.000 0.850 37 Q CB -0.475 28.236 28.738 -0.046 0.000 0.908 37 Q HN 0.255 nan 8.270 nan 0.000 0.431 38 G N 0.534 109.253 108.800 -0.135 0.000 2.556 38 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 38 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 38 G C 1.403 176.192 174.900 -0.184 0.000 1.156 38 G CA 1.501 46.514 45.100 -0.146 0.000 0.766 38 G HN 0.523 nan 8.290 nan 0.000 0.583 39 A N 0.522 123.139 122.820 -0.339 0.000 1.897 39 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 39 A C 2.085 179.582 177.584 -0.145 0.000 1.181 39 A CA 1.969 53.795 52.037 -0.352 0.000 0.620 39 A CB -0.400 18.151 19.000 -0.748 0.000 0.821 39 A HN 0.313 nan 8.150 nan 0.000 0.443 40 D N 0.115 120.445 120.400 -0.117 0.000 2.123 40 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 40 D C 2.124 178.473 176.300 0.081 0.000 0.992 40 D CA 1.683 55.693 54.000 0.017 0.000 0.833 40 D CB -0.143 40.655 40.800 -0.004 0.000 0.954 40 D HN 0.432 nan 8.370 nan 0.000 0.455 41 A N 0.148 122.979 122.820 0.018 0.000 2.014 41 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 41 A C 1.942 179.556 177.584 0.050 0.000 1.163 41 A CA 0.637 52.692 52.037 0.029 0.000 0.652 41 A CB -0.332 18.660 19.000 -0.014 0.000 0.808 41 A HN 0.133 nan 8.150 nan 0.000 0.449 42 I N -1.587 119.004 120.570 0.035 0.000 2.315 42 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 42 I C 2.286 178.485 176.117 0.137 0.000 1.117 42 I CA 1.268 62.609 61.300 0.068 0.000 1.404 42 I CB -1.519 36.493 38.000 0.021 0.000 1.071 42 I HN 0.541 nan 8.210 nan 0.000 0.419 43 Y N 1.890 122.195 120.300 0.008 0.000 2.286 43 Y HA -0.150 4.400 4.550 -0.000 0.000 0.293 43 Y C 2.452 178.390 175.900 0.064 0.000 1.124 43 Y CA 1.383 59.497 58.100 0.024 0.000 1.178 43 Y CB -0.156 38.305 38.460 0.002 0.000 1.010 43 Y HN 0.170 nan 8.280 nan 0.000 0.536 44 E N -0.644 119.596 120.200 0.068 0.000 2.035 44 E HA -0.341 4.009 4.350 -0.000 0.000 0.204 44 E C 2.067 178.680 176.600 0.020 0.000 1.025 44 E CA 2.075 58.522 56.400 0.078 0.000 0.835 44 E CB -0.476 29.320 29.700 0.159 0.000 0.764 44 E HN 0.536 nan 8.360 nan 0.000 0.457 45 H N -0.462 118.581 119.070 -0.045 0.000 2.489 45 H HA -0.040 4.516 4.556 -0.000 0.000 0.295 45 H C 1.560 176.835 175.328 -0.088 0.000 1.082 45 H CA 1.108 57.116 56.048 -0.066 0.000 1.295 45 H CB 0.041 29.781 29.762 -0.037 0.000 1.380 45 H HN 0.153 nan 8.280 nan 0.000 0.548 46 I N -0.027 120.482 120.570 -0.101 0.000 3.684 46 I HA -0.086 4.084 4.170 -0.000 0.000 0.304 46 I C 0.376 176.377 176.117 -0.192 0.000 1.278 46 I CA 0.704 61.918 61.300 -0.143 0.000 1.272 46 I CB -0.132 37.836 38.000 -0.053 0.000 1.029 46 I HN 0.385 nan 8.210 nan 0.000 0.458 47 N N 0.031 118.592 118.700 -0.231 0.000 2.529 47 N HA 0.005 4.745 4.740 -0.000 0.000 0.231 47 N C 0.560 175.918 175.510 -0.252 0.000 1.072 47 N CA 0.034 52.960 53.050 -0.208 0.000 0.854 47 N CB 0.645 39.010 38.487 -0.204 0.000 1.465 47 N HN 0.095 nan 8.380 nan 0.000 0.452 48 E N -0.506 119.448 120.200 -0.411 0.000 3.799 48 E HA -0.212 4.138 4.350 -0.000 0.000 0.320 48 E C 0.294 176.494 176.600 -0.667 0.000 0.760 48 E CA 0.851 56.908 56.400 -0.572 0.000 1.153 48 E CB -0.974 28.513 29.700 -0.355 0.000 1.589 48 E HN 0.593 nan 8.360 nan 0.000 0.448 49 G N -0.552 107.942 108.800 -0.509 0.000 4.611 49 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.220 49 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.220 49 G C 0.492 175.412 174.900 0.034 0.000 0.717 49 G CA 0.178 45.190 45.100 -0.146 0.000 0.953 49 G HN 0.061 nan 8.290 nan 0.000 0.728 50 K N -0.255 120.180 120.400 0.058 0.000 2.361 50 K HA 0.394 4.714 4.320 -0.000 0.000 0.196 50 K C 0.445 177.140 176.600 0.158 0.000 1.039 50 K CA 0.393 56.730 56.287 0.083 0.000 1.001 50 K CB 0.252 32.765 32.500 0.022 0.000 0.795 50 K HN 0.264 nan 8.250 nan 0.000 0.495 51 L N -0.211 121.184 121.223 0.286 0.000 2.342 51 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 51 L C 0.747 177.679 176.870 0.104 0.000 1.008 51 L CA -0.775 54.164 54.840 0.164 0.000 0.818 51 L CB 1.327 43.412 42.059 0.044 0.000 1.296 51 L HN 0.189 nan 8.230 nan 0.000 0.427 52 W N 2.498 123.763 121.300 -0.058 0.000 2.424 52 W HA -0.155 4.505 4.660 -0.000 0.000 0.264 52 W C 1.513 177.960 176.519 -0.119 0.000 1.229 52 W CA 1.036 58.349 57.345 -0.054 0.000 1.208 52 W CB 0.294 29.747 29.460 -0.012 0.000 1.127 52 W HN 0.697 nan 8.180 nan 0.000 0.588 53 K N -0.046 120.177 120.400 -0.296 0.000 2.211 53 K HA -0.189 4.131 4.320 -0.000 0.000 0.203 53 K C 1.363 177.694 176.600 -0.448 0.000 1.050 53 K CA 1.659 57.681 56.287 -0.441 0.000 0.945 53 K CB -0.194 32.056 32.500 -0.416 0.000 0.732 53 K HN 0.425 nan 8.250 nan 0.000 0.451 54 H N -0.965 118.043 119.070 -0.102 0.000 2.476 54 H HA 0.120 4.676 4.556 -0.000 0.000 0.292 54 H C 1.952 177.203 175.328 -0.127 0.000 1.019 54 H CA 0.427 56.438 56.048 -0.062 0.000 1.330 54 H CB 0.136 29.884 29.762 -0.023 0.000 1.451 54 H HN -0.009 nan 8.280 nan 0.000 0.535 55 I N 1.352 121.842 120.570 -0.133 0.000 2.264 55 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 55 I C 2.327 178.026 176.117 -0.696 0.000 1.111 55 I CA 1.087 62.175 61.300 -0.354 0.000 1.382 55 I CB -0.194 37.767 38.000 -0.066 0.000 1.060 55 I HN 0.213 nan 8.210 nan 0.000 0.418 56 K N 0.645 120.585 120.400 -0.767 0.000 2.159 56 K HA -0.342 3.978 4.320 -0.000 0.000 0.217 56 K C 2.020 178.304 176.600 -0.526 0.000 1.048 56 K CA 2.507 58.290 56.287 -0.841 0.000 0.941 56 K CB -0.597 31.530 32.500 -0.620 0.000 0.738 56 K HN 0.637 nan 8.250 nan 0.000 0.469 57 H N -0.906 117.957 119.070 -0.346 0.000 2.521 57 H HA -0.029 4.527 4.556 -0.000 0.000 0.286 57 H C 1.633 176.805 175.328 -0.260 0.000 1.034 57 H CA 1.160 57.063 56.048 -0.241 0.000 1.278 57 H CB 0.045 29.705 29.762 -0.169 0.000 1.386 57 H HN 0.143 nan 8.280 nan 0.000 0.567 58 K N 0.647 120.608 120.400 -0.732 0.000 2.031 58 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 58 K C -0.251 176.053 176.600 -0.492 0.000 1.049 58 K CA 1.082 56.919 56.287 -0.750 0.000 0.939 58 K CB 0.125 31.866 32.500 -1.265 0.000 0.717 58 K HN 0.282 nan 8.250 nan 0.000 0.438 59 Y N 0.472 120.748 120.300 -0.039 0.000 2.388 59 Y HA 0.295 4.845 4.550 -0.000 0.000 0.328 59 Y C 0.866 176.786 175.900 0.034 0.000 0.963 59 Y CA -1.097 57.026 58.100 0.038 0.000 1.240 59 Y CB 1.105 39.637 38.460 0.121 0.000 1.118 59 Y HN -0.049 nan 8.280 nan 0.000 0.484 60 E N 2.495 122.775 120.200 0.132 0.000 2.005 60 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 60 E C -0.097 176.541 176.600 0.063 0.000 0.987 60 E CA 0.886 57.322 56.400 0.059 0.000 0.814 60 E CB 0.303 30.032 29.700 0.048 0.000 0.772 60 E HN 0.787 nan 8.360 nan 0.000 0.453 61 N N 0.000 118.745 118.700 0.076 0.000 1.763 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 61 N CA 0.000 53.086 53.050 0.060 0.000 0.885 61 N CB 0.000 38.511 38.487 0.041 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667