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 1ntz_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 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.309 62.300 0.015 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 A N -0.125 122.704 122.820 0.015 0.000 1.703 2 A HA 0.510 4.829 4.320 -0.000 0.000 0.211 2 A C -1.038 176.553 177.584 0.012 0.000 1.773 2 A CA 1.042 53.087 52.037 0.013 0.000 1.186 2 A CB -0.759 18.247 19.000 0.009 0.000 1.117 2 A HN 0.392 nan 8.150 nan 0.000 0.501 3 P HA -0.050 nan 4.420 nan 0.000 0.215 3 P C 1.208 178.517 177.300 0.016 0.000 1.157 3 P CA 2.191 65.295 63.100 0.007 0.000 0.863 3 P CB -0.269 31.434 31.700 0.004 0.000 0.787 4 T N -0.417 114.150 114.554 0.021 0.000 3.007 4 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 4 T C 1.708 176.433 174.700 0.041 0.000 1.107 4 T CA 0.496 62.614 62.100 0.030 0.000 1.118 4 T CB -0.691 68.193 68.868 0.027 0.000 0.889 4 T HN 0.014 nan 8.240 nan 0.000 0.506 5 L N 1.633 122.878 121.223 0.037 0.000 1.988 5 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 5 L C 2.829 179.738 176.870 0.066 0.000 1.071 5 L CA 1.775 56.643 54.840 0.046 0.000 0.744 5 L CB -0.683 41.397 42.059 0.036 0.000 0.893 5 L HN 0.339 nan 8.230 nan 0.000 0.433 6 T N -2.521 112.064 114.554 0.052 0.000 2.995 6 T HA -0.005 4.345 4.350 -0.000 0.000 0.269 6 T C 1.773 176.532 174.700 0.098 0.000 1.091 6 T CA 0.689 62.825 62.100 0.060 0.000 1.128 6 T CB -0.502 68.369 68.868 0.004 0.000 0.891 6 T HN 0.404 nan 8.240 nan 0.000 0.492 7 A N 2.334 125.204 122.820 0.085 0.000 1.877 7 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 7 A C 2.597 180.280 177.584 0.166 0.000 1.186 7 A CA 1.246 53.353 52.037 0.117 0.000 0.620 7 A CB -0.590 18.454 19.000 0.073 0.000 0.822 7 A HN 0.472 nan 8.150 nan 0.000 0.443 8 R N -0.599 119.975 120.500 0.123 0.000 2.075 8 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 8 R C 2.096 178.486 176.300 0.150 0.000 1.126 8 R CA 1.325 57.492 56.100 0.111 0.000 0.963 8 R CB -0.522 29.823 30.300 0.076 0.000 0.858 8 R HN 0.508 nan 8.270 nan 0.000 0.435 9 L N -0.560 120.789 121.223 0.209 0.000 2.012 9 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 9 L C 2.442 179.628 176.870 0.526 0.000 1.073 9 L CA 1.493 56.539 54.840 0.344 0.000 0.748 9 L CB -0.583 41.750 42.059 0.456 0.000 0.891 9 L HN 0.213 nan 8.230 nan 0.000 0.431 10 Y N 0.173 120.677 120.300 0.339 0.000 2.133 10 Y HA -0.258 4.292 4.550 -0.000 0.000 0.287 10 Y C 2.889 178.909 175.900 0.199 0.000 1.134 10 Y CA 1.785 60.068 58.100 0.306 0.000 1.133 10 Y CB -0.308 38.210 38.460 0.097 0.000 0.987 10 Y HN 0.019 nan 8.280 nan 0.000 0.502 11 S N 0.264 116.008 115.700 0.072 0.000 2.353 11 S HA -0.192 4.277 4.470 -0.000 0.000 0.222 11 S C 1.970 176.525 174.600 -0.076 0.000 1.035 11 S CA 1.897 60.078 58.200 -0.032 0.000 1.025 11 S CB -0.596 62.641 63.200 0.061 0.000 0.902 11 S HN 0.485 nan 8.310 nan 0.000 0.440 12 L N -0.064 121.147 121.223 -0.020 0.000 2.341 12 L HA 0.151 4.491 4.340 -0.000 0.000 0.214 12 L C 1.536 178.357 176.870 -0.081 0.000 1.115 12 L CA 0.757 55.573 54.840 -0.040 0.000 0.820 12 L CB -0.125 41.924 42.059 -0.015 0.000 0.944 12 L HN 0.281 nan 8.230 nan 0.000 0.452 13 L N -3.504 117.657 121.223 -0.103 0.000 3.066 13 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 13 L C 1.526 178.243 176.870 -0.254 0.000 1.101 13 L CA -0.027 54.684 54.840 -0.216 0.000 1.022 13 L CB 0.267 42.117 42.059 -0.348 0.000 1.600 13 L HN -0.011 nan 8.230 nan 0.000 0.559 14 F N 0.151 120.071 119.950 -0.050 0.000 2.656 14 F HA 0.156 4.683 4.527 -0.000 0.000 0.291 14 F C 2.489 178.138 175.800 -0.252 0.000 1.122 14 F CA 0.239 58.245 58.000 0.010 0.000 1.427 14 F CB -0.060 39.046 39.000 0.177 0.000 1.125 14 F HN -0.132 nan 8.300 nan 0.000 0.583 15 R N 1.150 121.410 120.500 -0.400 0.000 2.103 15 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 15 R C 0.580 176.788 176.300 -0.153 0.000 1.132 15 R CA 1.292 57.130 56.100 -0.437 0.000 0.925 15 R CB -0.098 29.933 30.300 -0.450 0.000 0.842 15 R HN 0.095 nan 8.270 nan 0.000 0.430 16 R N -0.113 120.324 120.500 -0.104 0.000 2.539 16 R HA 0.092 4.432 4.340 -0.000 0.000 0.275 16 R C 0.849 177.154 176.300 0.009 0.000 1.077 16 R CA 0.145 56.220 56.100 -0.042 0.000 1.097 16 R CB 0.751 31.031 30.300 -0.033 0.000 1.018 16 R HN 0.149 nan 8.270 nan 0.000 0.483 17 T N 0.642 115.212 114.554 0.027 0.000 3.055 17 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 17 T C 1.566 176.347 174.700 0.134 0.000 1.111 17 T CA 1.096 63.258 62.100 0.103 0.000 1.118 17 T CB 0.069 68.978 68.868 0.067 0.000 0.909 17 T HN 0.537 nan 8.240 nan 0.000 0.501 18 S N 2.237 117.974 115.700 0.061 0.000 2.349 18 S HA -0.166 4.304 4.470 -0.000 0.000 0.216 18 S C 2.629 177.244 174.600 0.025 0.000 1.033 18 S CA 1.893 60.114 58.200 0.034 0.000 1.021 18 S CB -1.118 62.087 63.200 0.008 0.000 0.968 18 S HN 0.787 nan 8.310 nan 0.000 0.426 19 T N 1.144 115.700 114.554 0.003 0.000 2.684 19 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 19 T C 1.557 176.228 174.700 -0.049 0.000 1.036 19 T CA 1.475 63.550 62.100 -0.042 0.000 1.148 19 T CB -1.027 67.796 68.868 -0.075 0.000 0.863 19 T HN 0.209 nan 8.240 nan 0.000 0.436 20 F N 3.113 122.965 119.950 -0.163 0.000 2.063 20 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 20 F C 2.654 178.395 175.800 -0.099 0.000 1.105 20 F CA 1.404 59.308 58.000 -0.160 0.000 1.215 20 F CB -1.071 37.924 39.000 -0.008 0.000 0.972 20 F HN 0.287 nan 8.300 nan 0.000 0.483 21 A N -0.027 122.780 122.820 -0.022 0.000 1.855 21 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 21 A C 2.117 179.627 177.584 -0.124 0.000 1.191 21 A CA 1.490 53.463 52.037 -0.107 0.000 0.613 21 A CB -1.386 17.616 19.000 0.003 0.000 0.829 21 A HN 0.475 nan 8.150 nan 0.000 0.442 22 L N 0.069 121.246 121.223 -0.076 0.000 2.051 22 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 22 L C 2.700 179.512 176.870 -0.096 0.000 1.076 22 L CA 2.974 57.774 54.840 -0.067 0.000 0.758 22 L CB -0.910 41.120 42.059 -0.049 0.000 0.890 22 L HN 0.515 nan 8.230 nan 0.000 0.433 23 T N -1.212 113.246 114.554 -0.160 0.000 2.821 23 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 23 T C 1.973 176.567 174.700 -0.176 0.000 1.046 23 T CA 1.568 63.557 62.100 -0.185 0.000 1.139 23 T CB -0.612 68.088 68.868 -0.281 0.000 0.871 23 T HN 0.549 nan 8.240 nan 0.000 0.454 24 I N -0.413 120.006 120.570 -0.250 0.000 2.676 24 I HA 0.091 4.261 4.170 -0.000 0.000 0.259 24 I C 2.103 178.154 176.117 -0.109 0.000 1.194 24 I CA 0.838 62.012 61.300 -0.211 0.000 1.473 24 I CB -0.324 37.488 38.000 -0.313 0.000 1.096 24 I HN 0.081 nan 8.210 nan 0.000 0.443 25 V N 0.576 120.438 119.914 -0.086 0.000 2.488 25 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 25 V C 2.591 178.693 176.094 0.013 0.000 1.046 25 V CA 1.421 63.700 62.300 -0.036 0.000 1.053 25 V CB -0.025 31.776 31.823 -0.035 0.000 0.679 25 V HN 0.383 nan 8.190 nan 0.000 0.458 26 V N 1.026 120.957 119.914 0.028 0.000 2.427 26 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 26 V C 2.538 178.760 176.094 0.213 0.000 1.051 26 V CA 2.092 64.466 62.300 0.123 0.000 1.048 26 V CB -0.974 30.909 31.823 0.100 0.000 0.666 26 V HN 0.612 nan 8.190 nan 0.000 0.456 27 G N -0.796 108.063 108.800 0.098 0.000 2.448 27 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 27 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 27 G C 1.673 176.664 174.900 0.151 0.000 1.135 27 G CA 0.840 46.008 45.100 0.112 0.000 0.784 27 G HN 0.578 nan 8.290 nan 0.000 0.543 28 A N 0.331 123.206 122.820 0.092 0.000 1.968 28 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 28 A C 2.245 179.923 177.584 0.157 0.000 1.169 28 A CA 1.307 53.409 52.037 0.108 0.000 0.638 28 A CB -0.297 18.724 19.000 0.035 0.000 0.812 28 A HN 0.365 nan 8.150 nan 0.000 0.446 29 L N -1.137 120.151 121.223 0.108 0.000 1.976 29 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 29 L C 2.214 179.075 176.870 -0.014 0.000 1.071 29 L CA 2.039 56.880 54.840 0.003 0.000 0.746 29 L CB -0.944 41.056 42.059 -0.098 0.000 0.890 29 L HN 0.369 nan 8.230 nan 0.000 0.432 30 F N -1.281 118.715 119.950 0.076 0.000 2.102 30 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 30 F C 2.363 178.227 175.800 0.107 0.000 1.105 30 F CA 2.117 60.163 58.000 0.076 0.000 1.239 30 F CB -0.905 38.139 39.000 0.073 0.000 0.991 30 F HN 0.141 nan 8.300 nan 0.000 0.474 31 F N 1.236 121.315 119.950 0.216 0.000 2.120 31 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 31 F C 2.483 178.369 175.800 0.144 0.000 1.095 31 F CA 2.115 60.204 58.000 0.148 0.000 1.249 31 F CB -0.586 38.464 39.000 0.084 0.000 0.995 31 F HN 0.094 nan 8.300 nan 0.000 0.480 32 E N 0.154 120.438 120.200 0.139 0.000 2.058 32 E HA -0.325 4.025 4.350 -0.000 0.000 0.194 32 E C 2.494 179.088 176.600 -0.011 0.000 0.997 32 E CA 1.571 58.005 56.400 0.058 0.000 0.801 32 E CB -0.306 29.441 29.700 0.079 0.000 0.746 32 E HN 0.470 nan 8.360 nan 0.000 0.450 33 R N 0.112 120.604 120.500 -0.013 0.000 2.073 33 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 33 R C 2.283 178.556 176.300 -0.044 0.000 1.134 33 R CA 1.567 57.649 56.100 -0.029 0.000 0.952 33 R CB -0.426 29.853 30.300 -0.035 0.000 0.850 33 R HN 0.211 nan 8.270 nan 0.000 0.433 34 A N 0.167 122.963 122.820 -0.040 0.000 1.902 34 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 34 A C 2.047 179.553 177.584 -0.130 0.000 1.181 34 A CA 1.388 53.391 52.037 -0.057 0.000 0.623 34 A CB -0.805 18.192 19.000 -0.004 0.000 0.818 34 A HN 0.557 nan 8.150 nan 0.000 0.443 35 F N 0.884 120.567 119.950 -0.445 0.000 2.163 35 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 35 F C 1.867 177.539 175.800 -0.212 0.000 1.094 35 F CA 1.743 59.482 58.000 -0.434 0.000 1.290 35 F CB -0.148 38.403 39.000 -0.748 0.000 1.017 35 F HN 0.208 nan 8.300 nan 0.000 0.483 36 D N 0.045 120.363 120.400 -0.137 0.000 2.088 36 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 36 D C 2.255 178.437 176.300 -0.195 0.000 0.992 36 D CA 1.477 55.382 54.000 -0.159 0.000 0.831 36 D CB -0.485 40.287 40.800 -0.046 0.000 0.973 36 D HN 0.325 nan 8.370 nan 0.000 0.447 37 Q N 0.224 119.946 119.800 -0.130 0.000 2.061 37 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 37 Q C 2.387 178.317 176.000 -0.116 0.000 0.984 37 Q CA 1.475 57.218 55.803 -0.099 0.000 0.846 37 Q CB -1.026 27.674 28.738 -0.063 0.000 0.902 37 Q HN 0.341 nan 8.270 nan 0.000 0.421 38 G N 0.860 109.571 108.800 -0.148 0.000 2.442 38 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 38 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 38 G C 1.531 176.312 174.900 -0.198 0.000 1.141 38 G CA 1.307 46.322 45.100 -0.142 0.000 0.763 38 G HN 0.476 nan 8.290 nan 0.000 0.554 39 A N 0.510 123.102 122.820 -0.380 0.000 1.975 39 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 39 A C 2.035 179.529 177.584 -0.150 0.000 1.170 39 A CA 1.600 53.412 52.037 -0.375 0.000 0.656 39 A CB -0.102 18.435 19.000 -0.771 0.000 0.821 39 A HN 0.233 nan 8.150 nan 0.000 0.449 40 D N 0.773 121.097 120.400 -0.127 0.000 2.097 40 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 40 D C 2.196 178.542 176.300 0.077 0.000 0.989 40 D CA 1.655 55.650 54.000 -0.009 0.000 0.827 40 D CB -0.492 40.287 40.800 -0.035 0.000 0.966 40 D HN 0.400 nan 8.370 nan 0.000 0.456 41 A N 0.946 123.784 122.820 0.030 0.000 1.972 41 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 41 A C 2.128 179.798 177.584 0.144 0.000 1.169 41 A CA 0.878 52.959 52.037 0.073 0.000 0.635 41 A CB -0.414 18.617 19.000 0.053 0.000 0.810 41 A HN 0.135 nan 8.150 nan 0.000 0.446 42 I N -2.046 118.589 120.570 0.110 0.000 2.406 42 I HA -0.145 4.025 4.170 -0.000 0.000 0.249 42 I C 2.238 178.454 176.117 0.165 0.000 1.122 42 I CA 1.090 62.466 61.300 0.127 0.000 1.431 42 I CB -1.481 36.555 38.000 0.060 0.000 1.087 42 I HN 0.571 nan 8.210 nan 0.000 0.424 43 Y N 1.781 122.101 120.300 0.034 0.000 2.314 43 Y HA -0.161 4.389 4.550 -0.000 0.000 0.293 43 Y C 2.665 178.619 175.900 0.089 0.000 1.129 43 Y CA 1.499 59.625 58.100 0.043 0.000 1.201 43 Y CB 0.173 38.643 38.460 0.017 0.000 0.999 43 Y HN 0.186 nan 8.280 nan 0.000 0.541 44 E N -0.613 119.690 120.200 0.172 0.000 2.028 44 E HA -0.275 4.075 4.350 -0.000 0.000 0.191 44 E C 1.753 178.440 176.600 0.144 0.000 0.988 44 E CA 1.673 58.196 56.400 0.206 0.000 0.799 44 E CB -0.375 29.448 29.700 0.205 0.000 0.755 44 E HN 0.679 nan 8.360 nan 0.000 0.447 45 H N 0.226 119.355 119.070 0.099 0.000 2.321 45 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 45 H C 2.161 177.438 175.328 -0.086 0.000 1.087 45 H CA 1.564 57.622 56.048 0.016 0.000 1.319 45 H CB 0.025 29.804 29.762 0.027 0.000 1.379 45 H HN 0.166 nan 8.280 nan 0.000 0.501 46 I N 0.593 121.193 120.570 0.051 0.000 3.241 46 I HA -0.185 3.985 4.170 -0.000 0.000 0.280 46 I C 0.445 176.477 176.117 -0.143 0.000 1.320 46 I CA 0.452 61.723 61.300 -0.047 0.000 1.413 46 I CB -0.069 37.907 38.000 -0.040 0.000 1.060 46 I HN 0.354 nan 8.210 nan 0.000 0.500 47 N N 0.448 119.027 118.700 -0.201 0.000 2.196 47 N HA 0.185 4.925 4.740 -0.000 0.000 0.115 47 N C -0.110 175.175 175.510 -0.375 0.000 1.544 47 N CA -0.132 52.758 53.050 -0.266 0.000 1.134 47 N CB 0.338 38.630 38.487 -0.324 0.000 1.116 47 N HN 0.011 nan 8.380 nan 0.000 0.315 48 E N -1.184 118.705 120.200 -0.517 0.000 3.561 48 E HA -0.084 4.266 4.350 -0.000 0.000 0.337 48 E C 0.431 176.667 176.600 -0.606 0.000 0.820 48 E CA 0.292 56.003 56.400 -1.148 0.000 1.232 48 E CB -1.673 27.239 29.700 -1.315 0.000 1.604 48 E HN 0.614 nan 8.360 nan 0.000 0.391 49 G N 0.420 109.066 108.800 -0.257 0.000 2.641 49 G HA2 0.002 3.962 3.960 -0.000 0.000 0.207 49 G HA3 0.002 3.962 3.960 -0.000 0.000 0.207 49 G C 0.834 175.764 174.900 0.049 0.000 1.137 49 G CA 0.034 45.079 45.100 -0.092 0.000 0.824 49 G HN -0.032 nan 8.290 nan 0.000 0.547 50 K N 0.313 120.795 120.400 0.136 0.000 2.462 50 K HA 0.224 4.544 4.320 -0.000 0.000 0.257 50 K C 1.322 178.097 176.600 0.292 0.000 1.062 50 K CA -0.597 55.806 56.287 0.193 0.000 0.923 50 K CB -0.017 32.594 32.500 0.184 0.000 1.210 50 K HN 0.030 nan 8.250 nan 0.000 0.502 51 L N 1.398 122.733 121.223 0.187 0.000 5.088 51 L HA -0.225 4.115 4.340 -0.000 0.000 0.259 51 L C 0.923 177.852 176.870 0.099 0.000 1.423 51 L CA 0.595 55.511 54.840 0.126 0.000 0.738 51 L CB -0.929 41.169 42.059 0.065 0.000 1.242 51 L HN 0.568 nan 8.230 nan 0.000 0.424 52 W N -0.182 121.118 121.300 0.001 0.000 2.658 52 W HA -0.028 4.632 4.660 -0.000 0.000 0.263 52 W C 2.595 179.112 176.519 -0.003 0.000 1.274 52 W CA 0.997 58.335 57.345 -0.012 0.000 1.343 52 W CB -0.210 29.233 29.460 -0.028 0.000 1.106 52 W HN 0.163 nan 8.180 nan 0.000 0.615 53 K N -0.033 120.514 120.400 0.246 0.000 2.288 53 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 53 K C 1.734 178.418 176.600 0.140 0.000 1.048 53 K CA 1.799 58.182 56.287 0.161 0.000 0.956 53 K CB -2.111 30.492 32.500 0.171 0.000 0.746 53 K HN 0.590 nan 8.250 nan 0.000 0.461 54 H N -0.291 118.862 119.070 0.138 0.000 2.362 54 H HA -0.066 4.490 4.556 -0.000 0.000 0.294 54 H C 2.657 178.035 175.328 0.083 0.000 1.113 54 H CA 3.698 59.819 56.048 0.121 0.000 1.253 54 H CB -1.262 28.540 29.762 0.068 0.000 1.363 54 H HN 0.791 nan 8.280 nan 0.000 0.494 55 I N 1.155 121.749 120.570 0.040 0.000 2.300 55 I HA -0.253 3.917 4.170 -0.000 0.000 0.252 55 I C 2.300 178.397 176.117 -0.033 0.000 1.119 55 I CA 2.812 64.112 61.300 -0.001 0.000 1.384 55 I CB -1.215 36.773 38.000 -0.021 0.000 1.062 55 I HN 0.675 nan 8.210 nan 0.000 0.426 56 K N -0.869 119.493 120.400 -0.062 0.000 1.995 56 K HA -0.009 4.311 4.320 -0.000 0.000 0.217 56 K C 2.034 178.568 176.600 -0.109 0.000 1.030 56 K CA 1.497 57.689 56.287 -0.159 0.000 0.971 56 K CB -0.700 31.608 32.500 -0.321 0.000 0.775 56 K HN 0.722 nan 8.250 nan 0.000 0.446 57 H N 0.922 120.014 119.070 0.036 0.000 2.272 57 H HA -0.233 4.323 4.556 -0.000 0.000 0.289 57 H C 1.627 176.993 175.328 0.063 0.000 1.100 57 H CA 2.172 58.246 56.048 0.043 0.000 1.209 57 H CB -0.776 29.007 29.762 0.035 0.000 1.348 57 H HN 0.291 nan 8.280 nan 0.000 0.481 58 K N -0.047 120.472 120.400 0.198 0.000 2.476 58 K HA 0.077 4.397 4.320 -0.000 0.000 0.263 58 K C 0.950 177.678 176.600 0.214 0.000 1.086 58 K CA 0.495 56.874 56.287 0.154 0.000 0.880 58 K CB -1.028 31.544 32.500 0.121 0.000 1.128 58 K HN 0.709 nan 8.250 nan 0.000 0.497 59 Y N -0.980 119.332 120.300 0.019 0.000 3.049 59 Y HA -0.314 4.236 4.550 -0.000 0.000 0.478 59 Y C 1.233 177.138 175.900 0.009 0.000 1.177 59 Y CA 2.693 60.798 58.100 0.008 0.000 2.663 59 Y CB -1.232 37.230 38.460 0.002 0.000 0.854 59 Y HN 0.767 nan 8.280 nan 0.000 0.525 60 E N 2.260 122.562 120.200 0.171 0.000 2.321 60 E HA 0.189 4.539 4.350 -0.000 0.000 0.189 60 E C 0.796 177.408 176.600 0.020 0.000 1.125 60 E CA 0.354 56.810 56.400 0.093 0.000 1.005 60 E CB -0.689 29.082 29.700 0.119 0.000 1.140 60 E HN 0.669 nan 8.360 nan 0.000 0.457 61 N N 0.000 118.686 118.700 -0.023 0.000 1.763 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 61 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 61 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667