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 1sqb_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 62.306 62.300 0.011 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 A N 1.592 124.418 122.820 0.010 0.000 1.858 2 A HA 0.343 4.663 4.320 -0.000 0.000 0.216 2 A C -0.178 177.414 177.584 0.013 0.000 1.190 2 A CA 2.226 54.270 52.037 0.010 0.000 0.617 2 A CB -1.868 17.136 19.000 0.008 0.000 0.827 2 A HN 0.715 nan 8.150 nan 0.000 0.443 3 P HA 0.426 nan 4.420 nan 0.000 0.286 3 P C -0.565 176.750 177.300 0.026 0.000 1.261 3 P CA -0.334 62.779 63.100 0.022 0.000 0.821 3 P CB 0.975 32.691 31.700 0.025 0.000 1.013 4 T N 1.640 116.213 114.554 0.031 0.000 2.906 4 T HA -0.043 4.307 4.350 -0.000 0.000 0.320 4 T C 1.386 176.111 174.700 0.042 0.000 1.088 4 T CA -0.311 61.810 62.100 0.035 0.000 1.120 4 T CB 0.326 69.217 68.868 0.039 0.000 1.000 4 T HN 0.376 nan 8.240 nan 0.000 0.550 5 L N 2.267 123.514 121.223 0.040 0.000 2.081 5 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 5 L C 2.735 179.645 176.870 0.067 0.000 1.080 5 L CA 2.229 57.093 54.840 0.041 0.000 0.754 5 L CB -0.878 41.204 42.059 0.039 0.000 0.893 5 L HN 1.020 nan 8.230 nan 0.000 0.433 6 T N -3.115 111.496 114.554 0.094 0.000 2.821 6 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 6 T C 1.882 176.689 174.700 0.177 0.000 1.046 6 T CA 0.806 63.000 62.100 0.156 0.000 1.139 6 T CB -0.739 68.207 68.868 0.130 0.000 0.871 6 T HN 0.392 nan 8.240 nan 0.000 0.454 7 A N 1.709 124.602 122.820 0.123 0.000 1.898 7 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 7 A C 2.525 180.186 177.584 0.129 0.000 1.181 7 A CA 1.277 53.395 52.037 0.135 0.000 0.620 7 A CB -0.651 18.399 19.000 0.084 0.000 0.819 7 A HN 0.440 nan 8.150 nan 0.000 0.442 8 R N -1.045 119.495 120.500 0.067 0.000 2.193 8 R HA 0.138 4.478 4.340 -0.000 0.000 0.213 8 R C 1.849 178.127 176.300 -0.038 0.000 1.055 8 R CA 0.602 56.711 56.100 0.015 0.000 0.995 8 R CB -0.227 30.071 30.300 -0.003 0.000 0.893 8 R HN 0.534 nan 8.270 nan 0.000 0.459 9 L N -0.685 120.519 121.223 -0.031 0.000 2.179 9 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 9 L C 2.059 178.742 176.870 -0.310 0.000 1.096 9 L CA 0.857 55.561 54.840 -0.226 0.000 0.779 9 L CB -0.272 41.692 42.059 -0.158 0.000 0.922 9 L HN 0.198 nan 8.230 nan 0.000 0.443 10 Y N -0.437 119.870 120.300 0.012 0.000 2.184 10 Y HA -0.216 4.334 4.550 -0.000 0.000 0.290 10 Y C 2.746 178.674 175.900 0.046 0.000 1.129 10 Y CA 1.646 59.851 58.100 0.176 0.000 1.144 10 Y CB -0.273 38.321 38.460 0.222 0.000 0.995 10 Y HN 0.011 nan 8.280 nan 0.000 0.513 11 S N 0.224 115.862 115.700 -0.104 0.000 2.370 11 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 11 S C 1.963 176.443 174.600 -0.200 0.000 1.033 11 S CA 1.881 59.980 58.200 -0.168 0.000 1.011 11 S CB -0.467 62.716 63.200 -0.029 0.000 0.852 11 S HN 0.468 nan 8.310 nan 0.000 0.457 12 L N -0.485 120.629 121.223 -0.182 0.000 2.253 12 L HA 0.214 4.554 4.340 -0.000 0.000 0.205 12 L C 1.512 178.266 176.870 -0.194 0.000 1.078 12 L CA 0.774 55.513 54.840 -0.168 0.000 0.805 12 L CB 0.027 42.000 42.059 -0.144 0.000 0.963 12 L HN 0.242 nan 8.230 nan 0.000 0.459 13 L N -3.278 117.773 121.223 -0.286 0.000 2.902 13 L HA 0.162 4.502 4.340 -0.000 0.000 0.254 13 L C 1.200 178.022 176.870 -0.081 0.000 1.115 13 L CA -0.149 54.530 54.840 -0.267 0.000 0.947 13 L CB 0.304 42.122 42.059 -0.402 0.000 1.369 13 L HN 0.006 nan 8.230 nan 0.000 0.538 14 F N -0.321 119.638 119.950 0.014 0.000 2.731 14 F HA 0.241 4.768 4.527 -0.000 0.000 0.298 14 F C 2.396 178.100 175.800 -0.160 0.000 1.106 14 F CA -0.143 57.915 58.000 0.097 0.000 1.329 14 F CB -0.381 38.788 39.000 0.282 0.000 1.100 14 F HN -0.130 nan 8.300 nan 0.000 0.592 15 R N 0.535 120.857 120.500 -0.296 0.000 2.075 15 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 15 R C 1.040 177.278 176.300 -0.104 0.000 1.140 15 R CA 0.861 56.730 56.100 -0.386 0.000 0.928 15 R CB -0.181 29.849 30.300 -0.449 0.000 0.834 15 R HN 0.092 nan 8.270 nan 0.000 0.429 16 R N 0.617 121.083 120.500 -0.056 0.000 2.491 16 R HA 0.008 4.348 4.340 -0.000 0.000 0.283 16 R C 0.915 177.261 176.300 0.076 0.000 1.072 16 R CA -0.005 56.097 56.100 0.004 0.000 1.048 16 R CB 0.953 31.256 30.300 0.005 0.000 0.983 16 R HN 0.240 nan 8.270 nan 0.000 0.450 17 T N 0.580 115.174 114.554 0.068 0.000 2.915 17 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 17 T C 1.809 176.623 174.700 0.192 0.000 1.071 17 T CA 1.018 63.200 62.100 0.136 0.000 1.132 17 T CB 0.066 68.978 68.868 0.072 0.000 0.878 17 T HN 0.467 nan 8.240 nan 0.000 0.479 18 S N 1.579 117.347 115.700 0.114 0.000 2.343 18 S HA -0.148 4.322 4.470 -0.000 0.000 0.219 18 S C 2.536 177.196 174.600 0.100 0.000 1.033 18 S CA 1.976 60.229 58.200 0.089 0.000 1.014 18 S CB -0.633 62.597 63.200 0.050 0.000 0.915 18 S HN 0.827 nan 8.310 nan 0.000 0.435 19 T N -0.736 113.875 114.554 0.096 0.000 2.962 19 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 19 T C 1.551 176.347 174.700 0.160 0.000 1.088 19 T CA 0.920 63.069 62.100 0.081 0.000 1.127 19 T CB -0.566 68.318 68.868 0.027 0.000 0.883 19 T HN 0.353 nan 8.240 nan 0.000 0.493 20 F N 2.703 122.702 119.950 0.083 0.000 2.113 20 F HA 0.197 4.724 4.527 -0.000 0.000 0.297 20 F C 2.588 178.456 175.800 0.113 0.000 1.103 20 F CA 0.807 58.908 58.000 0.168 0.000 1.248 20 F CB -0.796 38.304 39.000 0.167 0.000 0.999 20 F HN 0.247 nan 8.300 nan 0.000 0.475 21 A N 0.153 123.048 122.820 0.125 0.000 1.898 21 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 21 A C 2.113 179.676 177.584 -0.035 0.000 1.181 21 A CA 1.603 53.635 52.037 -0.008 0.000 0.620 21 A CB -1.240 17.800 19.000 0.067 0.000 0.819 21 A HN 0.482 nan 8.150 nan 0.000 0.442 22 L N -0.268 120.961 121.223 0.010 0.000 2.046 22 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 22 L C 2.494 179.354 176.870 -0.016 0.000 1.077 22 L CA 2.634 57.476 54.840 0.003 0.000 0.747 22 L CB -0.719 41.349 42.059 0.015 0.000 0.896 22 L HN 0.369 nan 8.230 nan 0.000 0.432 23 T N -0.443 114.093 114.554 -0.029 0.000 2.821 23 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 23 T C 1.931 176.592 174.700 -0.065 0.000 1.046 23 T CA 1.787 63.862 62.100 -0.042 0.000 1.139 23 T CB -0.282 68.575 68.868 -0.019 0.000 0.871 23 T HN 0.265 nan 8.240 nan 0.000 0.454 24 I N 0.645 121.124 120.570 -0.151 0.000 2.179 24 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 24 I C 2.424 178.497 176.117 -0.074 0.000 1.088 24 I CA 0.921 62.116 61.300 -0.174 0.000 1.357 24 I CB -0.277 37.537 38.000 -0.309 0.000 1.051 24 I HN 0.077 nan 8.210 nan 0.000 0.409 25 V N -0.047 119.841 119.914 -0.044 0.000 2.295 25 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 25 V C 2.365 178.494 176.094 0.059 0.000 1.049 25 V CA 1.589 63.892 62.300 0.005 0.000 1.024 25 V CB -0.417 31.410 31.823 0.008 0.000 0.648 25 V HN 0.225 nan 8.190 nan 0.000 0.447 26 V N 0.935 120.889 119.914 0.068 0.000 2.343 26 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 26 V C 2.604 178.826 176.094 0.214 0.000 1.051 26 V CA 2.167 64.556 62.300 0.147 0.000 1.036 26 V CB -1.290 30.575 31.823 0.071 0.000 0.654 26 V HN 0.627 nan 8.190 nan 0.000 0.451 27 G N -0.718 108.142 108.800 0.100 0.000 2.443 27 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 27 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 27 G C 1.685 176.691 174.900 0.176 0.000 1.131 27 G CA 0.912 46.082 45.100 0.117 0.000 0.775 27 G HN 0.599 nan 8.290 nan 0.000 0.547 28 A N 0.249 123.143 122.820 0.122 0.000 1.929 28 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 28 A C 2.320 180.020 177.584 0.195 0.000 1.176 28 A CA 0.822 52.936 52.037 0.129 0.000 0.628 28 A CB -0.299 18.730 19.000 0.048 0.000 0.816 28 A HN 0.349 nan 8.150 nan 0.000 0.444 29 L N -1.828 119.505 121.223 0.183 0.000 2.005 29 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 29 L C 2.402 179.320 176.870 0.079 0.000 1.072 29 L CA 1.552 56.457 54.840 0.108 0.000 0.744 29 L CB -0.339 41.765 42.059 0.075 0.000 0.895 29 L HN 0.435 nan 8.230 nan 0.000 0.433 30 F N -1.449 118.557 119.950 0.094 0.000 2.234 30 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 30 F C 2.174 178.053 175.800 0.132 0.000 1.087 30 F CA 1.280 59.336 58.000 0.093 0.000 1.340 30 F CB -0.485 38.563 39.000 0.081 0.000 1.031 30 F HN 0.028 nan 8.300 nan 0.000 0.500 31 F N 0.961 121.034 119.950 0.204 0.000 2.146 31 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 31 F C 2.444 178.329 175.800 0.142 0.000 1.096 31 F CA 1.627 59.716 58.000 0.147 0.000 1.275 31 F CB -0.448 38.605 39.000 0.088 0.000 1.008 31 F HN -0.021 nan 8.300 nan 0.000 0.480 32 E N -0.067 120.236 120.200 0.171 0.000 2.110 32 E HA -0.297 4.053 4.350 -0.000 0.000 0.193 32 E C 2.314 178.912 176.600 -0.004 0.000 0.988 32 E CA 1.108 57.554 56.400 0.077 0.000 0.804 32 E CB -0.096 29.663 29.700 0.098 0.000 0.745 32 E HN 0.224 nan 8.360 nan 0.000 0.458 33 R N 0.551 121.034 120.500 -0.028 0.000 2.066 33 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 33 R C 2.001 178.263 176.300 -0.063 0.000 1.131 33 R CA 1.756 57.822 56.100 -0.057 0.000 0.955 33 R CB -0.737 29.504 30.300 -0.099 0.000 0.851 33 R HN 0.152 nan 8.270 nan 0.000 0.432 34 A N -0.658 122.124 122.820 -0.063 0.000 1.930 34 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 34 A C 2.120 179.605 177.584 -0.164 0.000 1.175 34 A CA 1.286 53.273 52.037 -0.083 0.000 0.627 34 A CB -0.714 18.267 19.000 -0.032 0.000 0.815 34 A HN 0.462 nan 8.150 nan 0.000 0.443 35 F N 0.497 120.194 119.950 -0.422 0.000 2.094 35 F HA -0.064 4.463 4.527 -0.000 0.000 0.291 35 F C 2.095 177.764 175.800 -0.218 0.000 1.109 35 F CA 1.708 59.446 58.000 -0.437 0.000 1.221 35 F CB -0.197 38.327 39.000 -0.793 0.000 1.014 35 F HN 0.211 nan 8.300 nan 0.000 0.473 36 D N 0.085 120.477 120.400 -0.013 0.000 2.126 36 D HA -0.271 4.369 4.640 -0.000 0.000 0.190 36 D C 2.197 178.418 176.300 -0.131 0.000 1.001 36 D CA 1.842 55.823 54.000 -0.032 0.000 0.841 36 D CB -0.484 40.327 40.800 0.018 0.000 0.949 36 D HN 0.394 nan 8.370 nan 0.000 0.446 37 Q N 0.983 120.716 119.800 -0.113 0.000 2.079 37 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 37 Q C 2.178 178.099 176.000 -0.131 0.000 0.974 37 Q CA 1.916 57.661 55.803 -0.096 0.000 0.840 37 Q CB -0.602 28.096 28.738 -0.066 0.000 0.898 37 Q HN 0.232 nan 8.270 nan 0.000 0.430 38 G N 0.730 109.411 108.800 -0.198 0.000 2.418 38 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 38 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 38 G C 1.557 176.289 174.900 -0.280 0.000 1.158 38 G CA 1.312 46.279 45.100 -0.222 0.000 0.771 38 G HN 0.545 nan 8.290 nan 0.000 0.545 39 A N 0.737 123.272 122.820 -0.475 0.000 1.968 39 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 39 A C 2.064 179.550 177.584 -0.163 0.000 1.169 39 A CA 1.870 53.652 52.037 -0.426 0.000 0.638 39 A CB -0.257 18.314 19.000 -0.716 0.000 0.812 39 A HN 0.260 nan 8.150 nan 0.000 0.446 40 D N 0.313 120.638 120.400 -0.124 0.000 2.144 40 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 40 D C 2.216 178.560 176.300 0.074 0.000 0.978 40 D CA 1.444 55.445 54.000 0.002 0.000 0.833 40 D CB -0.345 40.447 40.800 -0.013 0.000 0.961 40 D HN 0.418 nan 8.370 nan 0.000 0.470 41 A N 0.527 123.355 122.820 0.013 0.000 1.933 41 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 41 A C 2.287 179.919 177.584 0.080 0.000 1.175 41 A CA 0.813 52.874 52.037 0.041 0.000 0.628 41 A CB -0.588 18.414 19.000 0.004 0.000 0.814 41 A HN 0.145 nan 8.150 nan 0.000 0.444 42 I N -2.225 118.373 120.570 0.047 0.000 2.315 42 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 42 I C 2.257 178.461 176.117 0.145 0.000 1.117 42 I CA 1.094 62.434 61.300 0.067 0.000 1.404 42 I CB -0.242 37.758 38.000 0.000 0.000 1.071 42 I HN 0.493 nan 8.210 nan 0.000 0.419 43 Y N 1.218 121.524 120.300 0.009 0.000 2.352 43 Y HA -0.234 4.316 4.550 -0.000 0.000 0.292 43 Y C 2.320 178.255 175.900 0.058 0.000 1.136 43 Y CA 1.480 59.596 58.100 0.027 0.000 1.227 43 Y CB -0.085 38.384 38.460 0.014 0.000 0.991 43 Y HN 0.180 nan 8.280 nan 0.000 0.545 44 E N -1.262 119.014 120.200 0.127 0.000 2.072 44 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 44 E C 2.203 178.807 176.600 0.007 0.000 0.985 44 E CA 1.368 57.828 56.400 0.101 0.000 0.801 44 E CB -0.305 29.488 29.700 0.155 0.000 0.750 44 E HN 0.461 nan 8.360 nan 0.000 0.452 45 H N -0.311 118.751 119.070 -0.014 0.000 2.389 45 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 45 H C 1.855 177.136 175.328 -0.078 0.000 1.081 45 H CA 1.461 57.488 56.048 -0.035 0.000 1.345 45 H CB 0.150 29.904 29.762 -0.014 0.000 1.393 45 H HN 0.191 nan 8.280 nan 0.000 0.520 46 I N 0.139 120.724 120.570 0.025 0.000 2.928 46 I HA -0.101 4.069 4.170 -0.000 0.000 0.266 46 I C 0.318 176.342 176.117 -0.154 0.000 1.234 46 I CA 0.648 61.920 61.300 -0.047 0.000 1.483 46 I CB -0.032 37.949 38.000 -0.033 0.000 1.097 46 I HN 0.061 nan 8.210 nan 0.000 0.455 47 N N 1.616 120.170 118.700 -0.244 0.000 2.599 47 N HA 0.150 4.890 4.740 -0.000 0.000 0.309 47 N C -0.488 174.815 175.510 -0.346 0.000 1.743 47 N CA -0.072 52.803 53.050 -0.291 0.000 0.918 47 N CB 0.559 38.802 38.487 -0.407 0.000 1.339 47 N HN 0.289 nan 8.380 nan 0.000 0.493 48 E N 0.239 120.236 120.200 -0.338 0.000 2.406 48 E HA 0.086 4.436 4.350 -0.000 0.000 0.258 48 E C 1.078 177.382 176.600 -0.494 0.000 1.043 48 E CA 0.510 56.627 56.400 -0.471 0.000 0.929 48 E CB 0.692 30.197 29.700 -0.325 0.000 0.969 48 E HN 0.631 nan 8.360 nan 0.000 0.462 49 G N 4.761 113.066 108.800 -0.825 0.000 2.396 49 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.242 49 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.242 49 G C 1.169 175.911 174.900 -0.263 0.000 1.069 49 G CA 0.612 45.452 45.100 -0.435 0.000 0.633 49 G HN 0.545 nan 8.290 nan 0.000 0.517 50 K N -0.038 120.213 120.400 -0.249 0.000 2.209 50 K HA 0.139 4.458 4.320 -0.000 0.000 0.204 50 K C 1.241 177.837 176.600 -0.008 0.000 1.048 50 K CA 0.536 56.760 56.287 -0.106 0.000 0.940 50 K CB -0.060 32.371 32.500 -0.115 0.000 0.729 50 K HN 0.440 nan 8.250 nan 0.000 0.451 51 L N 0.136 121.372 121.223 0.022 0.000 2.399 51 L HA 0.030 4.370 4.340 -0.000 0.000 0.266 51 L C 1.395 178.419 176.870 0.256 0.000 1.114 51 L CA -0.374 54.581 54.840 0.191 0.000 0.804 51 L CB 0.614 42.831 42.059 0.265 0.000 1.146 51 L HN 0.229 nan 8.230 nan 0.000 0.451 52 W N 1.997 123.345 121.300 0.081 0.000 2.374 52 W HA -0.170 4.490 4.660 -0.000 0.000 0.288 52 W C 1.616 178.149 176.519 0.024 0.000 1.218 52 W CA 1.226 58.603 57.345 0.054 0.000 1.245 52 W CB 0.220 29.711 29.460 0.051 0.000 1.126 52 W HN 0.635 nan 8.180 nan 0.000 0.545 53 K N -0.663 119.761 120.400 0.040 0.000 2.280 53 K HA -0.198 4.122 4.320 -0.000 0.000 0.202 53 K C 1.440 177.859 176.600 -0.302 0.000 1.047 53 K CA 1.573 57.773 56.287 -0.145 0.000 0.942 53 K CB -0.249 32.191 32.500 -0.101 0.000 0.739 53 K HN 0.302 nan 8.250 nan 0.000 0.457 54 H N -0.208 118.755 119.070 -0.179 0.000 2.431 54 H HA 0.103 4.659 4.556 -0.000 0.000 0.295 54 H C 1.853 176.935 175.328 -0.409 0.000 1.038 54 H CA 0.745 56.670 56.048 -0.206 0.000 1.360 54 H CB 0.160 29.841 29.762 -0.135 0.000 1.433 54 H HN -0.003 nan 8.280 nan 0.000 0.536 55 I N 0.720 121.088 120.570 -0.337 0.000 2.252 55 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 55 I C 2.094 177.665 176.117 -0.911 0.000 1.102 55 I CA 0.940 61.896 61.300 -0.574 0.000 1.385 55 I CB -0.134 37.659 38.000 -0.345 0.000 1.064 55 I HN 0.163 nan 8.210 nan 0.000 0.414 56 K N 0.494 120.318 120.400 -0.960 0.000 2.195 56 K HA -0.344 3.976 4.320 -0.000 0.000 0.216 56 K C 1.930 178.205 176.600 -0.542 0.000 1.039 56 K CA 2.504 58.279 56.287 -0.854 0.000 0.940 56 K CB -0.702 31.459 32.500 -0.565 0.000 0.778 56 K HN 0.646 nan 8.250 nan 0.000 0.475 57 H N -0.818 118.039 119.070 -0.355 0.000 2.545 57 H HA -0.017 4.539 4.556 -0.000 0.000 0.282 57 H C 1.571 176.716 175.328 -0.305 0.000 1.020 57 H CA 0.988 56.879 56.048 -0.260 0.000 1.243 57 H CB 0.072 29.720 29.762 -0.191 0.000 1.377 57 H HN 0.126 nan 8.280 nan 0.000 0.581 58 K N 0.756 120.843 120.400 -0.522 0.000 2.062 58 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 58 K C -0.294 175.938 176.600 -0.612 0.000 1.051 58 K CA 1.000 56.892 56.287 -0.659 0.000 0.941 58 K CB 0.143 31.957 32.500 -1.143 0.000 0.719 58 K HN 0.309 nan 8.250 nan 0.000 0.440 59 Y N 0.352 120.606 120.300 -0.076 0.000 2.575 59 Y HA 0.310 4.860 4.550 -0.000 0.000 0.326 59 Y C 0.817 176.721 175.900 0.006 0.000 0.979 59 Y CA -0.959 57.142 58.100 0.002 0.000 1.286 59 Y CB 0.980 39.485 38.460 0.076 0.000 1.093 59 Y HN -0.021 nan 8.280 nan 0.000 0.501 60 E N 2.114 122.375 120.200 0.101 0.000 2.052 60 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 60 E C 0.095 176.740 176.600 0.075 0.000 0.958 60 E CA 0.315 56.750 56.400 0.058 0.000 0.835 60 E CB 0.334 30.050 29.700 0.028 0.000 0.811 60 E HN 0.645 nan 8.360 nan 0.000 0.462 61 N N 0.000 118.743 118.700 0.072 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 38.514 38.487 0.045 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667