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 1sqp_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 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 A N 1.772 124.598 122.820 0.010 0.000 1.840 2 A HA 0.199 4.519 4.320 0.000 0.000 0.214 2 A C 0.349 177.941 177.584 0.012 0.000 1.198 2 A CA 1.993 54.036 52.037 0.010 0.000 0.608 2 A CB -1.026 17.979 19.000 0.008 0.000 0.839 2 A HN 0.655 nan 8.150 nan 0.000 0.443 3 P HA 0.302 nan 4.420 nan 0.000 0.254 3 P C -0.949 176.365 177.300 0.024 0.000 1.620 3 P CA 0.214 63.325 63.100 0.019 0.000 1.050 3 P CB -0.355 31.357 31.700 0.020 0.000 1.539 4 T N -0.085 114.482 114.554 0.022 0.000 0.542 4 T HA -0.191 4.159 4.350 0.000 0.000 0.774 4 T C 0.837 175.554 174.700 0.028 0.000 0.992 4 T CA 0.296 62.412 62.100 0.026 0.000 4.076 4 T CB -1.031 67.856 68.868 0.031 0.000 2.303 4 T HN 0.227 nan 8.240 nan 0.000 0.398 5 L N 1.564 122.803 121.223 0.027 0.000 2.131 5 L HA 0.003 4.343 4.340 0.000 0.000 0.210 5 L C 2.523 179.409 176.870 0.027 0.000 1.092 5 L CA 1.991 56.843 54.840 0.020 0.000 0.759 5 L CB -1.572 40.500 42.059 0.021 0.000 0.903 5 L HN 0.962 nan 8.230 nan 0.000 0.435 6 T N -2.298 112.290 114.554 0.057 0.000 2.867 6 T HA 0.052 4.402 4.350 0.000 0.000 0.268 6 T C 1.984 176.757 174.700 0.122 0.000 1.057 6 T CA 0.953 63.115 62.100 0.103 0.000 1.136 6 T CB -0.753 68.186 68.868 0.119 0.000 0.874 6 T HN 0.461 nan 8.240 nan 0.000 0.466 7 A N 1.818 124.694 122.820 0.093 0.000 1.873 7 A HA 0.068 4.388 4.320 0.000 0.000 0.215 7 A C 2.485 180.134 177.584 0.109 0.000 1.186 7 A CA 1.484 53.592 52.037 0.119 0.000 0.616 7 A CB -0.661 18.386 19.000 0.078 0.000 0.823 7 A HN 0.429 nan 8.150 nan 0.000 0.442 8 R N -0.711 119.812 120.500 0.038 0.000 2.148 8 R HA 0.116 4.456 4.340 0.000 0.000 0.223 8 R C 1.868 178.118 176.300 -0.083 0.000 1.088 8 R CA 0.574 56.668 56.100 -0.010 0.000 0.985 8 R CB -0.213 30.078 30.300 -0.016 0.000 0.880 8 R HN 0.458 nan 8.270 nan 0.000 0.451 9 L N -0.420 120.728 121.223 -0.125 0.000 2.156 9 L HA -0.178 4.162 4.340 0.000 0.000 0.208 9 L C 1.885 178.416 176.870 -0.565 0.000 1.095 9 L CA 1.398 56.012 54.840 -0.378 0.000 0.770 9 L CB -0.495 41.327 42.059 -0.396 0.000 0.914 9 L HN 0.307 nan 8.230 nan 0.000 0.439 10 Y N 0.954 121.110 120.300 -0.241 0.000 2.153 10 Y HA -0.232 4.318 4.550 0.000 0.000 0.289 10 Y C 2.946 178.850 175.900 0.006 0.000 1.127 10 Y CA 1.738 59.846 58.100 0.013 0.000 1.131 10 Y CB -0.321 38.244 38.460 0.175 0.000 0.995 10 Y HN 0.219 nan 8.280 nan 0.000 0.505 11 S N -0.462 115.124 115.700 -0.190 0.000 2.423 11 S HA -0.157 4.313 4.470 0.000 0.000 0.231 11 S C 1.862 176.337 174.600 -0.208 0.000 1.014 11 S CA 1.470 59.530 58.200 -0.233 0.000 0.965 11 S CB -0.730 62.447 63.200 -0.038 0.000 0.785 11 S HN 0.502 nan 8.310 nan 0.000 0.495 12 L N -0.773 120.337 121.223 -0.188 0.000 2.298 12 L HA 0.415 4.755 4.340 0.000 0.000 0.209 12 L C 1.857 178.638 176.870 -0.148 0.000 1.084 12 L CA 0.585 55.337 54.840 -0.147 0.000 0.816 12 L CB 0.135 42.120 42.059 -0.124 0.000 0.967 12 L HN 0.308 nan 8.230 nan 0.000 0.460 13 L N -3.855 117.245 121.223 -0.206 0.000 2.746 13 L HA 0.151 4.491 4.340 0.000 0.000 0.230 13 L C 1.580 178.534 176.870 0.139 0.000 1.034 13 L CA -0.121 54.659 54.840 -0.100 0.000 0.922 13 L CB -0.217 41.728 42.059 -0.191 0.000 1.496 13 L HN -0.088 nan 8.230 nan 0.000 0.498 14 F N 1.035 121.022 119.950 0.062 0.000 2.456 14 F HA 0.043 4.570 4.527 -0.000 0.000 0.298 14 F C 2.548 178.278 175.800 -0.116 0.000 1.104 14 F CA 0.466 58.588 58.000 0.203 0.000 1.435 14 F CB -0.785 38.431 39.000 0.360 0.000 1.078 14 F HN -0.020 nan 8.300 nan 0.000 0.546 15 R N 1.227 121.565 120.500 -0.270 0.000 2.113 15 R HA -0.126 4.214 4.340 0.000 0.000 0.231 15 R C 0.554 176.792 176.300 -0.102 0.000 1.129 15 R CA 1.318 57.187 56.100 -0.385 0.000 0.915 15 R CB -0.199 29.833 30.300 -0.446 0.000 0.837 15 R HN 0.128 nan 8.270 nan 0.000 0.430 16 R N 0.039 120.511 120.500 -0.047 0.000 2.390 16 R HA 0.152 4.492 4.340 0.000 0.000 0.291 16 R C 0.889 177.229 176.300 0.065 0.000 1.070 16 R CA 0.278 56.379 56.100 0.002 0.000 1.014 16 R CB 0.869 31.171 30.300 0.004 0.000 1.007 16 R HN 0.186 nan 8.270 nan 0.000 0.466 17 T N 0.444 115.028 114.554 0.050 0.000 2.881 17 T HA -0.181 4.169 4.350 0.000 0.000 0.270 17 T C 1.815 176.611 174.700 0.160 0.000 1.068 17 T CA 1.669 63.832 62.100 0.104 0.000 1.131 17 T CB -0.115 68.780 68.868 0.045 0.000 0.871 17 T HN 0.728 nan 8.240 nan 0.000 0.479 18 S N 2.542 118.300 115.700 0.097 0.000 2.343 18 S HA -0.172 4.298 4.470 0.000 0.000 0.219 18 S C 2.412 177.066 174.600 0.090 0.000 1.033 18 S CA 1.692 59.938 58.200 0.075 0.000 1.014 18 S CB -1.429 61.794 63.200 0.040 0.000 0.915 18 S HN 0.702 nan 8.310 nan 0.000 0.435 19 T N -0.623 113.987 114.554 0.094 0.000 2.915 19 T HA 0.017 4.367 4.350 0.000 0.000 0.269 19 T C 1.447 176.251 174.700 0.173 0.000 1.071 19 T CA 0.858 63.013 62.100 0.091 0.000 1.132 19 T CB -0.737 68.162 68.868 0.051 0.000 0.878 19 T HN 0.280 nan 8.240 nan 0.000 0.479 20 F N 2.750 122.750 119.950 0.084 0.000 2.102 20 F HA 0.149 4.676 4.527 0.000 0.000 0.298 20 F C 2.643 178.490 175.800 0.079 0.000 1.105 20 F CA 0.844 58.930 58.000 0.143 0.000 1.239 20 F CB -0.890 38.171 39.000 0.101 0.000 0.991 20 F HN 0.242 nan 8.300 nan 0.000 0.474 21 A N 0.304 123.203 122.820 0.132 0.000 1.858 21 A HA -0.198 4.122 4.320 0.000 0.000 0.216 21 A C 2.160 179.715 177.584 -0.049 0.000 1.190 21 A CA 1.803 53.843 52.037 0.004 0.000 0.617 21 A CB -1.407 17.629 19.000 0.059 0.000 0.827 21 A HN 0.499 nan 8.150 nan 0.000 0.443 22 L N -0.162 121.055 121.223 -0.010 0.000 2.079 22 L HA -0.160 4.180 4.340 0.000 0.000 0.210 22 L C 2.493 179.329 176.870 -0.056 0.000 1.081 22 L CA 2.694 57.516 54.840 -0.030 0.000 0.752 22 L CB -0.695 41.356 42.059 -0.013 0.000 0.896 22 L HN 0.409 nan 8.230 nan 0.000 0.433 23 T N -0.335 114.191 114.554 -0.046 0.000 2.788 23 T HA -0.146 4.204 4.350 0.000 0.000 0.268 23 T C 1.895 176.536 174.700 -0.097 0.000 1.044 23 T CA 1.931 64.003 62.100 -0.047 0.000 1.139 23 T CB -0.324 68.561 68.868 0.029 0.000 0.867 23 T HN 0.303 nan 8.240 nan 0.000 0.454 24 I N 1.064 121.523 120.570 -0.186 0.000 2.163 24 I HA -0.154 4.016 4.170 0.000 0.000 0.240 24 I C 2.456 178.500 176.117 -0.122 0.000 1.081 24 I CA 0.977 62.157 61.300 -0.201 0.000 1.353 24 I CB -0.380 37.444 38.000 -0.293 0.000 1.054 24 I HN 0.091 nan 8.210 nan 0.000 0.407 25 V N -0.508 119.344 119.914 -0.102 0.000 2.427 25 V HA -0.200 3.920 4.120 0.000 0.000 0.248 25 V C 2.348 178.386 176.094 -0.092 0.000 1.051 25 V CA 1.274 63.527 62.300 -0.078 0.000 1.048 25 V CB -0.791 30.994 31.823 -0.062 0.000 0.666 25 V HN 0.243 nan 8.190 nan 0.000 0.456 26 V N 1.426 121.267 119.914 -0.122 0.000 2.358 26 V HA -0.135 3.985 4.120 0.000 0.000 0.246 26 V C 2.671 178.644 176.094 -0.201 0.000 1.047 26 V CA 2.251 64.424 62.300 -0.211 0.000 1.035 26 V CB -1.187 30.506 31.823 -0.217 0.000 0.658 26 V HN 0.608 nan 8.190 nan 0.000 0.452 27 G N -0.688 108.071 108.800 -0.068 0.000 2.408 27 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 27 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 27 G C 1.711 176.673 174.900 0.103 0.000 1.150 27 G CA 0.898 46.031 45.100 0.055 0.000 0.776 27 G HN 0.600 nan 8.290 nan 0.000 0.542 28 A N 0.158 122.995 122.820 0.029 0.000 2.015 28 A HA 0.167 4.487 4.320 0.000 0.000 0.219 28 A C 2.270 179.938 177.584 0.141 0.000 1.163 28 A CA 1.481 53.563 52.037 0.075 0.000 0.646 28 A CB -0.251 18.753 19.000 0.007 0.000 0.806 28 A HN 0.416 nan 8.150 nan 0.000 0.448 29 L N -1.848 119.420 121.223 0.074 0.000 2.068 29 L HA 0.087 4.427 4.340 0.000 0.000 0.204 29 L C 2.071 179.059 176.870 0.196 0.000 1.076 29 L CA 1.666 56.549 54.840 0.071 0.000 0.753 29 L CB -0.792 41.241 42.059 -0.043 0.000 0.910 29 L HN 0.284 nan 8.230 nan 0.000 0.439 30 F N -0.418 119.587 119.950 0.091 0.000 2.069 30 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 30 F C 2.520 178.405 175.800 0.142 0.000 1.113 30 F CA 1.544 59.603 58.000 0.098 0.000 1.214 30 F CB -1.381 37.676 39.000 0.095 0.000 0.978 30 F HN 0.209 nan 8.300 nan 0.000 0.474 31 F N 0.960 121.052 119.950 0.238 0.000 2.171 31 F HA -0.192 4.335 4.527 0.000 0.000 0.300 31 F C 2.476 178.365 175.800 0.148 0.000 1.090 31 F CA 1.902 59.990 58.000 0.147 0.000 1.293 31 F CB -0.527 38.520 39.000 0.079 0.000 1.013 31 F HN 0.087 nan 8.300 nan 0.000 0.486 32 E N -0.030 120.274 120.200 0.173 0.000 2.118 32 E HA -0.306 4.043 4.350 0.000 0.000 0.195 32 E C 2.332 178.953 176.600 0.034 0.000 0.992 32 E CA 1.185 57.630 56.400 0.075 0.000 0.804 32 E CB -0.118 29.653 29.700 0.118 0.000 0.741 32 E HN 0.269 nan 8.360 nan 0.000 0.458 33 R N 0.653 121.193 120.500 0.066 0.000 2.062 33 R HA -0.036 4.304 4.340 0.000 0.000 0.231 33 R C 2.040 178.333 176.300 -0.013 0.000 1.136 33 R CA 1.879 58.005 56.100 0.043 0.000 0.948 33 R CB -0.859 29.492 30.300 0.085 0.000 0.845 33 R HN 0.142 nan 8.270 nan 0.000 0.430 34 A N -1.023 121.779 122.820 -0.030 0.000 2.070 34 A HA -0.073 4.247 4.320 0.000 0.000 0.220 34 A C 2.014 179.525 177.584 -0.122 0.000 1.159 34 A CA 1.242 53.237 52.037 -0.071 0.000 0.656 34 A CB -0.655 18.318 19.000 -0.046 0.000 0.800 34 A HN 0.510 nan 8.150 nan 0.000 0.453 35 F N -0.274 119.450 119.950 -0.376 0.000 2.343 35 F HA 0.050 4.577 4.527 0.000 0.000 0.286 35 F C 1.906 177.572 175.800 -0.223 0.000 1.057 35 F CA 0.899 58.652 58.000 -0.412 0.000 1.365 35 F CB 0.057 38.570 39.000 -0.811 0.000 1.114 35 F HN 0.179 nan 8.300 nan 0.000 0.545 36 D N 0.403 120.786 120.400 -0.029 0.000 2.120 36 D HA -0.256 4.384 4.640 0.000 0.000 0.191 36 D C 1.982 178.200 176.300 -0.137 0.000 0.994 36 D CA 2.422 56.394 54.000 -0.046 0.000 0.838 36 D CB -0.257 40.549 40.800 0.010 0.000 0.976 36 D HN 0.449 nan 8.370 nan 0.000 0.447 37 Q N 0.233 119.973 119.800 -0.100 0.000 2.230 37 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 37 Q C 2.093 178.020 176.000 -0.122 0.000 0.963 37 Q CA 1.531 57.282 55.803 -0.086 0.000 0.866 37 Q CB -0.924 27.786 28.738 -0.046 0.000 0.931 37 Q HN 0.191 nan 8.270 nan 0.000 0.452 38 G N 0.772 109.466 108.800 -0.176 0.000 2.422 38 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 38 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 38 G C 1.522 176.258 174.900 -0.272 0.000 1.146 38 G CA 0.753 45.733 45.100 -0.200 0.000 0.769 38 G HN 0.549 nan 8.290 nan 0.000 0.547 39 A N 0.404 122.955 122.820 -0.448 0.000 2.021 39 A HA 0.098 4.418 4.320 0.000 0.000 0.216 39 A C 2.012 179.480 177.584 -0.194 0.000 1.163 39 A CA 1.511 53.282 52.037 -0.443 0.000 0.676 39 A CB -0.119 18.387 19.000 -0.823 0.000 0.818 39 A HN 0.231 nan 8.150 nan 0.000 0.453 40 D N 0.458 120.770 120.400 -0.146 0.000 2.144 40 D HA -0.064 4.576 4.640 0.000 0.000 0.200 40 D C 2.210 178.551 176.300 0.068 0.000 0.978 40 D CA 1.376 55.368 54.000 -0.013 0.000 0.833 40 D CB -0.202 40.583 40.800 -0.025 0.000 0.961 40 D HN 0.411 nan 8.370 nan 0.000 0.470 41 A N 0.627 123.450 122.820 0.005 0.000 1.933 41 A HA -0.141 4.179 4.320 0.000 0.000 0.218 41 A C 2.262 179.874 177.584 0.047 0.000 1.175 41 A CA 0.863 52.916 52.037 0.028 0.000 0.628 41 A CB -0.545 18.443 19.000 -0.019 0.000 0.814 41 A HN 0.153 nan 8.150 nan 0.000 0.444 42 I N -2.343 118.235 120.570 0.013 0.000 2.439 42 I HA -0.170 4.000 4.170 0.000 0.000 0.251 42 I C 2.235 178.426 176.117 0.125 0.000 1.139 42 I CA 0.964 62.283 61.300 0.030 0.000 1.438 42 I CB -0.216 37.768 38.000 -0.026 0.000 1.085 42 I HN 0.496 nan 8.210 nan 0.000 0.427 43 Y N 1.276 121.574 120.300 -0.003 0.000 2.352 43 Y HA -0.214 4.336 4.550 -0.000 0.000 0.292 43 Y C 2.318 178.259 175.900 0.068 0.000 1.136 43 Y CA 1.472 59.585 58.100 0.022 0.000 1.227 43 Y CB -0.058 38.402 38.460 -0.000 0.000 0.991 43 Y HN 0.171 nan 8.280 nan 0.000 0.545 44 E N -1.110 119.174 120.200 0.141 0.000 2.051 44 E HA -0.226 4.124 4.350 0.000 0.000 0.192 44 E C 2.179 178.834 176.600 0.091 0.000 0.991 44 E CA 1.435 57.921 56.400 0.144 0.000 0.799 44 E CB -0.326 29.497 29.700 0.205 0.000 0.748 44 E HN 0.536 nan 8.360 nan 0.000 0.449 45 H N -0.522 118.540 119.070 -0.013 0.000 2.421 45 H HA -0.062 4.494 4.556 0.000 0.000 0.298 45 H C 1.817 177.102 175.328 -0.072 0.000 1.087 45 H CA 1.305 57.327 56.048 -0.043 0.000 1.330 45 H CB 0.185 29.932 29.762 -0.025 0.000 1.388 45 H HN 0.196 nan 8.280 nan 0.000 0.526 46 I N 0.222 120.793 120.570 0.002 0.000 3.059 46 I HA -0.113 4.057 4.170 0.000 0.000 0.270 46 I C 0.380 176.415 176.117 -0.137 0.000 1.238 46 I CA 0.645 61.908 61.300 -0.062 0.000 1.478 46 I CB 0.039 38.014 38.000 -0.042 0.000 1.097 46 I HN 0.119 nan 8.210 nan 0.000 0.455 47 N N 1.077 119.669 118.700 -0.179 0.000 2.599 47 N HA 0.099 4.839 4.740 0.000 0.000 0.309 47 N C 0.578 175.994 175.510 -0.157 0.000 1.743 47 N CA -0.066 52.880 53.050 -0.173 0.000 0.918 47 N CB 0.652 38.987 38.487 -0.252 0.000 1.339 47 N HN 0.235 nan 8.380 nan 0.000 0.493 48 E N 0.567 120.619 120.200 -0.247 0.000 2.200 48 E HA -0.201 4.149 4.350 0.000 0.000 0.211 48 E C 1.266 177.398 176.600 -0.779 0.000 1.048 48 E CA 1.797 57.938 56.400 -0.432 0.000 0.851 48 E CB 0.203 29.687 29.700 -0.359 0.000 0.747 48 E HN 0.577 nan 8.360 nan 0.000 0.462 49 G N -0.263 108.256 108.800 -0.468 0.000 3.873 49 G HA2 -0.016 3.944 3.960 0.000 0.000 0.232 49 G HA3 -0.016 3.944 3.960 0.000 0.000 0.232 49 G C 0.905 175.762 174.900 -0.072 0.000 1.097 49 G CA -0.077 44.806 45.100 -0.362 0.000 0.889 49 G HN 0.107 nan 8.290 nan 0.000 0.532 50 K N 0.612 120.989 120.400 -0.038 0.000 2.525 50 K HA 0.283 4.603 4.320 0.000 0.000 0.192 50 K C 0.397 177.043 176.600 0.078 0.000 1.029 50 K CA -0.084 56.210 56.287 0.012 0.000 1.029 50 K CB 0.306 32.796 32.500 -0.017 0.000 0.814 50 K HN 0.217 nan 8.250 nan 0.000 0.503 51 L N 0.604 121.926 121.223 0.165 0.000 2.360 51 L HA 0.167 4.506 4.340 0.000 0.000 0.271 51 L C 0.853 177.803 176.870 0.133 0.000 1.057 51 L CA -0.844 54.091 54.840 0.158 0.000 0.803 51 L CB 0.957 43.087 42.059 0.118 0.000 1.207 51 L HN 0.146 nan 8.230 nan 0.000 0.445 52 W N 1.870 123.167 121.300 -0.006 0.000 2.392 52 W HA -0.142 4.518 4.660 -0.000 0.000 0.279 52 W C 2.249 178.720 176.519 -0.081 0.000 1.225 52 W CA 1.084 58.415 57.345 -0.023 0.000 1.233 52 W CB 0.221 29.683 29.460 0.004 0.000 1.122 52 W HN 0.525 nan 8.180 nan 0.000 0.561 53 K N -0.739 119.593 120.400 -0.113 0.000 2.209 53 K HA -0.220 4.100 4.320 0.000 0.000 0.204 53 K C 1.447 177.770 176.600 -0.461 0.000 1.048 53 K CA 1.854 57.950 56.287 -0.320 0.000 0.940 53 K CB -0.296 32.054 32.500 -0.251 0.000 0.729 53 K HN 0.378 nan 8.250 nan 0.000 0.451 54 H N -0.650 118.274 119.070 -0.242 0.000 2.399 54 H HA 0.068 4.624 4.556 -0.000 0.000 0.300 54 H C 2.017 177.071 175.328 -0.457 0.000 1.048 54 H CA 0.955 56.852 56.048 -0.253 0.000 1.370 54 H CB 0.193 29.861 29.762 -0.157 0.000 1.428 54 H HN 0.028 nan 8.280 nan 0.000 0.534 55 I N 1.013 121.354 120.570 -0.382 0.000 2.163 55 I HA -0.313 3.857 4.170 0.000 0.000 0.243 55 I C 2.205 177.788 176.117 -0.890 0.000 1.085 55 I CA 1.164 62.122 61.300 -0.570 0.000 1.347 55 I CB -0.157 37.615 38.000 -0.380 0.000 1.044 55 I HN 0.181 nan 8.210 nan 0.000 0.408 56 K N 0.432 120.222 120.400 -1.018 0.000 2.298 56 K HA -0.407 3.913 4.320 0.000 0.000 0.206 56 K C 1.804 178.039 176.600 -0.608 0.000 0.807 56 K CA 2.831 58.535 56.287 -0.973 0.000 1.023 56 K CB -0.722 31.306 32.500 -0.785 0.000 1.086 56 K HN 0.661 nan 8.250 nan 0.000 0.566 57 H N -0.901 117.963 119.070 -0.342 0.000 2.543 57 H HA 0.072 4.628 4.556 -0.000 0.000 0.286 57 H C 1.581 176.767 175.328 -0.237 0.000 1.037 57 H CA 1.335 57.247 56.048 -0.226 0.000 1.250 57 H CB -0.064 29.601 29.762 -0.162 0.000 1.373 57 H HN 0.204 nan 8.280 nan 0.000 0.580 58 K N 0.151 120.288 120.400 -0.438 0.000 2.148 58 K HA -0.026 4.294 4.320 0.000 0.000 0.204 58 K C -0.455 175.931 176.600 -0.356 0.000 1.050 58 K CA 0.821 56.827 56.287 -0.468 0.000 0.942 58 K CB 0.198 32.198 32.500 -0.833 0.000 0.724 58 K HN 0.454 nan 8.250 nan 0.000 0.446 59 Y N 0.567 120.855 120.300 -0.021 0.000 2.837 59 Y HA 0.400 4.950 4.550 0.000 0.000 0.356 59 Y C -0.589 175.333 175.900 0.037 0.000 1.035 59 Y CA -1.364 56.752 58.100 0.026 0.000 1.165 59 Y CB 0.244 38.741 38.460 0.061 0.000 1.147 59 Y HN -0.152 nan 8.280 nan 0.000 0.628 60 E N 2.700 122.975 120.200 0.124 0.000 2.234 60 E HA 0.342 4.692 4.350 0.000 0.000 0.266 60 E C -0.885 175.763 176.600 0.080 0.000 0.877 60 E CA -0.487 55.966 56.400 0.088 0.000 0.758 60 E CB 1.423 31.152 29.700 0.049 0.000 1.170 60 E HN 0.561 nan 8.360 nan 0.000 0.415 61 N N 0.000 118.744 118.700 0.074 0.000 1.763 61 N HA 0.000 4.740 4.740 0.000 0.000 0.220 61 N CA 0.000 53.084 53.050 0.057 0.000 0.885 61 N CB 0.000 38.519 38.487 0.054 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667