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 1bgy_1_J DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE NK 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 0.000 176.091 176.094 -0.005 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 A N 3.522 126.338 122.820 -0.006 0.000 2.515 2 A HA 1.079 5.399 4.320 -0.000 0.000 0.296 2 A C -3.092 174.486 177.584 -0.009 0.000 1.094 2 A CA -1.476 50.557 52.037 -0.006 0.000 0.718 2 A CB 1.846 20.843 19.000 -0.005 0.000 1.307 2 A HN 0.652 nan 8.150 nan 0.000 0.408 3 P HA 0.349 nan 4.420 nan 0.000 0.276 3 P C 0.173 177.466 177.300 -0.012 0.000 1.235 3 P CA 0.126 63.218 63.100 -0.014 0.000 0.772 3 P CB 0.356 32.048 31.700 -0.013 0.000 0.871 4 T N 2.378 116.923 114.554 -0.014 0.000 2.848 4 T HA -0.063 4.287 4.350 -0.000 0.000 0.340 4 T C 1.802 176.498 174.700 -0.006 0.000 1.091 4 T CA 0.168 62.263 62.100 -0.008 0.000 1.123 4 T CB 0.106 68.970 68.868 -0.008 0.000 1.042 4 T HN 0.280 nan 8.240 nan 0.000 0.544 5 L N 1.710 122.933 121.223 -0.000 0.000 2.013 5 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 5 L C 3.086 179.952 176.870 -0.006 0.000 1.073 5 L CA 2.097 56.936 54.840 -0.003 0.000 0.753 5 L CB -1.270 40.794 42.059 0.007 0.000 0.890 5 L HN 0.943 nan 8.230 nan 0.000 0.432 6 T N -2.175 112.387 114.554 0.014 0.000 2.635 6 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 6 T C 1.965 176.678 174.700 0.023 0.000 1.040 6 T CA 1.184 63.304 62.100 0.035 0.000 1.156 6 T CB -0.747 68.166 68.868 0.075 0.000 0.863 6 T HN 0.351 nan 8.240 nan 0.000 0.430 7 A N 2.238 125.059 122.820 0.002 0.000 1.917 7 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 7 A C 2.611 180.209 177.584 0.023 0.000 1.182 7 A CA 1.714 53.745 52.037 -0.010 0.000 0.633 7 A CB -0.734 18.239 19.000 -0.045 0.000 0.819 7 A HN 0.514 nan 8.150 nan 0.000 0.448 8 R N -1.371 119.122 120.500 -0.013 0.000 2.097 8 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 8 R C 2.103 178.352 176.300 -0.084 0.000 1.135 8 R CA 1.621 57.702 56.100 -0.032 0.000 0.934 8 R CB -0.942 29.336 30.300 -0.036 0.000 0.846 8 R HN 0.462 nan 8.270 nan 0.000 0.431 9 L N 0.334 121.468 121.223 -0.148 0.000 2.013 9 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 9 L C 2.205 178.694 176.870 -0.636 0.000 1.073 9 L CA 1.712 56.342 54.840 -0.350 0.000 0.753 9 L CB -0.978 40.880 42.059 -0.334 0.000 0.890 9 L HN 0.174 nan 8.230 nan 0.000 0.432 10 Y N 0.091 120.050 120.300 -0.568 0.000 2.014 10 Y HA -0.343 4.207 4.550 -0.000 0.000 0.270 10 Y C 2.712 178.488 175.900 -0.205 0.000 1.145 10 Y CA 2.427 60.280 58.100 -0.412 0.000 1.106 10 Y CB -0.558 37.850 38.460 -0.087 0.000 0.968 10 Y HN 0.291 nan 8.280 nan 0.000 0.484 11 S N 0.122 115.916 115.700 0.157 0.000 2.419 11 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 11 S C 1.846 176.417 174.600 -0.047 0.000 1.016 11 S CA 1.472 59.726 58.200 0.091 0.000 0.974 11 S CB -0.624 62.655 63.200 0.131 0.000 0.786 11 S HN 0.475 nan 8.310 nan 0.000 0.492 12 L N 0.398 121.556 121.223 -0.109 0.000 2.127 12 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 12 L C 1.682 178.484 176.870 -0.114 0.000 1.080 12 L CA 1.279 56.059 54.840 -0.100 0.000 0.768 12 L CB -0.037 41.960 42.059 -0.104 0.000 0.924 12 L HN 0.272 nan 8.230 nan 0.000 0.444 13 L N -3.671 117.426 121.223 -0.210 0.000 2.685 13 L HA 0.204 4.544 4.340 -0.000 0.000 0.235 13 L C 1.201 178.145 176.870 0.122 0.000 1.070 13 L CA -0.148 54.638 54.840 -0.091 0.000 0.888 13 L CB -0.217 41.784 42.059 -0.096 0.000 1.203 13 L HN -0.023 nan 8.230 nan 0.000 0.499 14 F N 0.156 120.030 119.950 -0.127 0.000 2.721 14 F HA 0.285 4.812 4.527 -0.000 0.000 0.301 14 F C 2.375 178.018 175.800 -0.261 0.000 1.096 14 F CA -0.536 57.420 58.000 -0.072 0.000 1.308 14 F CB -0.674 38.276 39.000 -0.083 0.000 1.086 14 F HN -0.088 nan 8.300 nan 0.000 0.587 15 R N 0.927 121.301 120.500 -0.211 0.000 2.096 15 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 15 R C 0.820 177.086 176.300 -0.055 0.000 1.134 15 R CA 1.154 57.153 56.100 -0.168 0.000 0.917 15 R CB -0.138 30.107 30.300 -0.091 0.000 0.832 15 R HN 0.060 nan 8.270 nan 0.000 0.430 16 R N 0.299 120.791 120.500 -0.013 0.000 2.401 16 R HA -0.039 4.301 4.340 -0.000 0.000 0.299 16 R C 1.338 177.659 176.300 0.035 0.000 1.064 16 R CA 0.402 56.504 56.100 0.003 0.000 1.000 16 R CB 1.005 31.312 30.300 0.011 0.000 0.973 16 R HN 0.397 nan 8.270 nan 0.000 0.438 17 T N -0.825 113.718 114.554 -0.019 0.000 2.995 17 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 17 T C 1.899 176.637 174.700 0.063 0.000 1.091 17 T CA 1.449 63.530 62.100 -0.033 0.000 1.128 17 T CB 0.096 68.871 68.868 -0.154 0.000 0.891 17 T HN 0.409 nan 8.240 nan 0.000 0.492 18 S N 1.245 116.971 115.700 0.042 0.000 2.356 18 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 18 S C 2.388 177.035 174.600 0.078 0.000 1.032 18 S CA 2.208 60.437 58.200 0.048 0.000 1.005 18 S CB -0.985 62.230 63.200 0.025 0.000 0.867 18 S HN 0.937 nan 8.310 nan 0.000 0.449 19 T N -0.425 114.182 114.554 0.088 0.000 2.674 19 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 19 T C 1.596 176.382 174.700 0.143 0.000 1.039 19 T CA 1.453 63.606 62.100 0.089 0.000 1.150 19 T CB -1.063 67.846 68.868 0.067 0.000 0.864 19 T HN 0.334 nan 8.240 nan 0.000 0.427 20 F N 3.064 123.035 119.950 0.035 0.000 2.045 20 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 20 F C 2.776 178.569 175.800 -0.012 0.000 1.114 20 F CA 1.869 59.889 58.000 0.034 0.000 1.207 20 F CB -1.076 37.906 39.000 -0.030 0.000 0.964 20 F HN 0.306 nan 8.300 nan 0.000 0.486 21 A N -0.197 122.808 122.820 0.309 0.000 1.940 21 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 21 A C 2.098 179.706 177.584 0.041 0.000 1.176 21 A CA 1.771 53.903 52.037 0.158 0.000 0.631 21 A CB -1.223 17.855 19.000 0.130 0.000 0.814 21 A HN 0.501 nan 8.150 nan 0.000 0.446 22 L N -0.367 120.880 121.223 0.041 0.000 2.017 22 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 22 L C 2.542 179.393 176.870 -0.032 0.000 1.073 22 L CA 2.634 57.476 54.840 0.005 0.000 0.745 22 L CB -1.132 40.931 42.059 0.008 0.000 0.894 22 L HN 0.407 nan 8.230 nan 0.000 0.432 23 T N 0.058 114.585 114.554 -0.044 0.000 2.486 23 T HA -0.300 4.050 4.350 -0.000 0.000 0.257 23 T C 1.886 176.517 174.700 -0.116 0.000 1.175 23 T CA 2.455 64.501 62.100 -0.089 0.000 1.207 23 T CB -0.540 68.272 68.868 -0.092 0.000 0.864 23 T HN 0.296 nan 8.240 nan 0.000 0.405 24 I N 0.726 121.194 120.570 -0.170 0.000 2.141 24 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 24 I C 2.455 178.528 176.117 -0.073 0.000 1.035 24 I CA 1.553 62.764 61.300 -0.148 0.000 1.302 24 I CB -0.638 37.261 38.000 -0.168 0.000 1.006 24 I HN 0.151 nan 8.210 nan 0.000 0.413 25 V N -0.072 119.816 119.914 -0.042 0.000 2.219 25 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 25 V C 2.327 178.416 176.094 -0.008 0.000 1.053 25 V CA 2.197 64.489 62.300 -0.014 0.000 1.009 25 V CB -1.071 30.751 31.823 -0.002 0.000 0.636 25 V HN 0.303 nan 8.190 nan 0.000 0.445 26 V N 1.300 121.191 119.914 -0.039 0.000 2.231 26 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 26 V C 2.741 178.803 176.094 -0.053 0.000 1.058 26 V CA 2.641 64.896 62.300 -0.076 0.000 1.022 26 V CB -1.841 29.874 31.823 -0.180 0.000 0.640 26 V HN 0.637 nan 8.190 nan 0.000 0.445 27 G N -0.436 108.322 108.800 -0.070 0.000 2.553 27 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 27 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 27 G C 1.798 176.771 174.900 0.122 0.000 1.195 27 G CA 1.780 46.886 45.100 0.010 0.000 0.779 27 G HN 0.722 nan 8.290 nan 0.000 0.577 28 A N 0.283 123.136 122.820 0.056 0.000 1.915 28 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 28 A C 2.405 180.100 177.584 0.185 0.000 1.198 28 A CA 2.132 54.222 52.037 0.087 0.000 0.647 28 A CB -0.595 18.421 19.000 0.026 0.000 0.825 28 A HN 0.505 nan 8.150 nan 0.000 0.456 29 L N -1.696 119.634 121.223 0.177 0.000 1.948 29 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 29 L C 2.254 179.312 176.870 0.313 0.000 1.074 29 L CA 2.132 57.106 54.840 0.224 0.000 0.753 29 L CB -0.985 41.211 42.059 0.228 0.000 0.888 29 L HN 0.345 nan 8.230 nan 0.000 0.432 30 F N -0.576 119.426 119.950 0.086 0.000 2.063 30 F HA -0.325 4.202 4.527 -0.000 0.000 0.298 30 F C 2.478 178.340 175.800 0.104 0.000 1.109 30 F CA 2.083 60.131 58.000 0.081 0.000 1.212 30 F CB -1.340 37.706 39.000 0.077 0.000 0.973 30 F HN 0.226 nan 8.300 nan 0.000 0.480 31 F N 1.387 121.472 119.950 0.226 0.000 2.065 31 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 31 F C 2.661 178.539 175.800 0.131 0.000 1.112 31 F CA 2.166 60.252 58.000 0.145 0.000 1.212 31 F CB -0.836 38.215 39.000 0.084 0.000 0.975 31 F HN 0.242 nan 8.300 nan 0.000 0.476 32 E N 0.347 120.717 120.200 0.282 0.000 2.086 32 E HA -0.356 3.994 4.350 -0.000 0.000 0.200 32 E C 2.429 179.051 176.600 0.037 0.000 1.012 32 E CA 1.772 58.273 56.400 0.168 0.000 0.812 32 E CB -0.714 29.086 29.700 0.167 0.000 0.743 32 E HN 0.512 nan 8.360 nan 0.000 0.453 33 R N 0.562 121.065 120.500 0.006 0.000 2.070 33 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 33 R C 2.524 178.767 176.300 -0.095 0.000 1.137 33 R CA 1.708 57.780 56.100 -0.046 0.000 0.945 33 R CB -0.438 29.812 30.300 -0.083 0.000 0.845 33 R HN 0.344 nan 8.270 nan 0.000 0.430 34 A N 0.624 123.360 122.820 -0.141 0.000 1.841 34 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 34 A C 1.928 179.392 177.584 -0.201 0.000 1.199 34 A CA 1.528 53.466 52.037 -0.166 0.000 0.621 34 A CB -1.087 17.815 19.000 -0.163 0.000 0.835 34 A HN 0.447 nan 8.150 nan 0.000 0.445 35 F N 1.346 120.978 119.950 -0.529 0.000 2.088 35 F HA -0.390 4.137 4.527 -0.000 0.000 0.296 35 F C 2.041 177.719 175.800 -0.204 0.000 1.161 35 F CA 2.713 60.446 58.000 -0.445 0.000 1.236 35 F CB -0.623 37.994 39.000 -0.639 0.000 0.936 35 F HN 0.368 nan 8.300 nan 0.000 0.528 36 D N -0.031 120.370 120.400 0.002 0.000 2.269 36 D HA -0.328 4.312 4.640 -0.000 0.000 0.191 36 D C 2.183 178.400 176.300 -0.139 0.000 1.007 36 D CA 2.012 55.980 54.000 -0.054 0.000 0.855 36 D CB -1.166 39.650 40.800 0.027 0.000 0.979 36 D HN 0.531 nan 8.370 nan 0.000 0.452 37 Q N 0.024 119.761 119.800 -0.105 0.000 2.028 37 Q HA -0.230 4.110 4.340 -0.000 0.000 0.213 37 Q C 2.256 178.178 176.000 -0.130 0.000 1.017 37 Q CA 2.515 58.258 55.803 -0.100 0.000 0.875 37 Q CB -0.704 27.980 28.738 -0.091 0.000 0.962 37 Q HN 0.405 nan 8.270 nan 0.000 0.413 38 G N -0.397 108.296 108.800 -0.178 0.000 2.459 38 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 38 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 38 G C 1.404 176.170 174.900 -0.222 0.000 1.183 38 G CA 1.108 46.096 45.100 -0.186 0.000 0.776 38 G HN 0.543 nan 8.290 nan 0.000 0.552 39 A N 0.451 123.033 122.820 -0.396 0.000 2.015 39 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 39 A C 2.063 179.539 177.584 -0.181 0.000 1.163 39 A CA 2.011 53.794 52.037 -0.424 0.000 0.646 39 A CB -0.238 18.191 19.000 -0.952 0.000 0.806 39 A HN 0.301 nan 8.150 nan 0.000 0.448 40 D N 0.092 120.413 120.400 -0.131 0.000 2.120 40 D HA 0.036 4.676 4.640 -0.000 0.000 0.202 40 D C 2.345 178.685 176.300 0.068 0.000 0.972 40 D CA 1.321 55.315 54.000 -0.010 0.000 0.837 40 D CB -0.503 40.286 40.800 -0.018 0.000 0.989 40 D HN 0.365 nan 8.370 nan 0.000 0.469 41 A N 1.647 124.471 122.820 0.007 0.000 1.859 41 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 41 A C 2.396 180.023 177.584 0.073 0.000 1.198 41 A CA 1.366 53.420 52.037 0.030 0.000 0.629 41 A CB -1.043 17.946 19.000 -0.019 0.000 0.830 41 A HN 0.205 nan 8.150 nan 0.000 0.446 42 I N -2.017 118.573 120.570 0.033 0.000 2.145 42 I HA -0.340 3.830 4.170 -0.000 0.000 0.244 42 I C 2.541 178.740 176.117 0.138 0.000 1.075 42 I CA 2.391 63.725 61.300 0.057 0.000 1.332 42 I CB -0.527 37.478 38.000 0.008 0.000 1.033 42 I HN 0.607 nan 8.210 nan 0.000 0.410 43 Y N 1.653 121.964 120.300 0.018 0.000 2.242 43 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 43 Y C 2.427 178.371 175.900 0.073 0.000 1.137 43 Y CA 1.600 59.727 58.100 0.044 0.000 1.181 43 Y CB -0.133 38.346 38.460 0.033 0.000 0.989 43 Y HN 0.180 nan 8.280 nan 0.000 0.527 44 E N -1.249 119.057 120.200 0.177 0.000 2.072 44 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 44 E C 1.889 178.509 176.600 0.033 0.000 0.985 44 E CA 1.146 57.612 56.400 0.110 0.000 0.801 44 E CB -0.355 29.446 29.700 0.170 0.000 0.750 44 E HN 0.604 nan 8.360 nan 0.000 0.452 45 H N 1.691 120.748 119.070 -0.022 0.000 2.265 45 H HA -0.157 4.399 4.556 -0.000 0.000 0.293 45 H C 1.974 177.241 175.328 -0.103 0.000 1.089 45 H CA 2.325 58.336 56.048 -0.062 0.000 1.244 45 H CB -0.306 29.429 29.762 -0.044 0.000 1.355 45 H HN 0.120 nan 8.280 nan 0.000 0.485 46 I N -0.468 120.034 120.570 -0.114 0.000 2.623 46 I HA -0.213 3.957 4.170 -0.000 0.000 0.261 46 I C 0.215 176.186 176.117 -0.243 0.000 1.204 46 I CA 1.255 62.449 61.300 -0.177 0.000 1.444 46 I CB -0.451 37.483 38.000 -0.111 0.000 1.094 46 I HN 0.317 nan 8.210 nan 0.000 0.451 47 N N 1.850 120.393 118.700 -0.262 0.000 2.644 47 N HA 0.182 4.922 4.740 -0.000 0.000 0.313 47 N C -0.574 174.809 175.510 -0.213 0.000 1.863 47 N CA -0.094 52.837 53.050 -0.199 0.000 0.918 47 N CB 0.497 38.876 38.487 -0.180 0.000 1.320 47 N HN 0.368 nan 8.380 nan 0.000 0.490 48 E N 0.067 120.047 120.200 -0.367 0.000 2.558 48 E HA 0.037 4.387 4.350 -0.000 0.000 0.255 48 E C 1.043 177.342 176.600 -0.501 0.000 0.968 48 E CA 0.501 56.547 56.400 -0.590 0.000 0.939 48 E CB 0.585 30.011 29.700 -0.456 0.000 0.921 48 E HN 0.533 nan 8.360 nan 0.000 0.477 49 G N 3.692 111.983 108.800 -0.848 0.000 2.196 49 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.268 49 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.268 49 G C 0.949 175.892 174.900 0.072 0.000 0.975 49 G CA 0.937 45.917 45.100 -0.200 0.000 0.648 49 G HN 0.541 nan 8.290 nan 0.000 0.538 50 K N -0.844 119.627 120.400 0.117 0.000 2.262 50 K HA 0.271 4.591 4.320 -0.000 0.000 0.200 50 K C 1.066 177.806 176.600 0.233 0.000 1.049 50 K CA 0.337 56.700 56.287 0.128 0.000 0.979 50 K CB 0.171 32.708 32.500 0.063 0.000 0.773 50 K HN 0.408 nan 8.250 nan 0.000 0.474 51 L N 0.927 122.365 121.223 0.358 0.000 2.325 51 L HA 0.174 4.514 4.340 -0.000 0.000 0.279 51 L C 1.137 178.041 176.870 0.057 0.000 1.054 51 L CA -0.919 54.096 54.840 0.291 0.000 0.804 51 L CB 0.782 42.880 42.059 0.064 0.000 1.200 51 L HN 0.286 nan 8.230 nan 0.000 0.436 52 W N 2.206 123.476 121.300 -0.051 0.000 2.292 52 W HA -0.309 4.351 4.660 -0.000 0.000 0.304 52 W C 1.947 178.391 176.519 -0.125 0.000 1.228 52 W CA 1.219 58.529 57.345 -0.059 0.000 1.241 52 W CB -0.312 29.120 29.460 -0.047 0.000 1.142 52 W HN 0.557 nan 8.180 nan 0.000 0.520 53 K N 0.274 119.609 120.400 -1.775 0.000 2.044 53 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 53 K C 2.121 178.300 176.600 -0.703 0.000 1.049 53 K CA 2.248 57.736 56.287 -1.333 0.000 0.927 53 K CB -0.537 31.066 32.500 -1.495 0.000 0.713 53 K HN 0.361 nan 8.250 nan 0.000 0.443 54 H N -0.453 118.412 119.070 -0.341 0.000 2.389 54 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 54 H C 1.916 177.216 175.328 -0.048 0.000 1.081 54 H CA 1.365 57.331 56.048 -0.137 0.000 1.345 54 H CB -0.052 29.654 29.762 -0.093 0.000 1.393 54 H HN 0.252 nan 8.280 nan 0.000 0.520 55 I N 0.649 121.240 120.570 0.035 0.000 3.793 55 I HA -0.052 4.118 4.170 -0.000 0.000 0.315 55 I C 2.298 178.422 176.117 0.012 0.000 1.275 55 I CA 0.087 61.432 61.300 0.074 0.000 1.214 55 I CB 0.126 38.196 38.000 0.116 0.000 1.018 55 I HN 0.048 nan 8.210 nan 0.000 0.439 56 K N 0.760 121.076 120.400 -0.140 0.000 2.103 56 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 56 K C 1.961 178.479 176.600 -0.137 0.000 1.048 56 K CA 1.451 57.647 56.287 -0.151 0.000 0.930 56 K CB -0.034 32.312 32.500 -0.257 0.000 0.716 56 K HN 0.359 nan 8.250 nan 0.000 0.444 57 H N 1.854 120.939 119.070 0.025 0.000 2.306 57 H HA -0.279 4.277 4.556 -0.000 0.000 0.289 57 H C 2.104 177.446 175.328 0.023 0.000 1.081 57 H CA 2.093 58.149 56.048 0.013 0.000 1.163 57 H CB -0.892 28.873 29.762 0.005 0.000 1.357 57 H HN 0.322 nan 8.280 nan 0.000 0.524 58 K N 1.015 121.518 120.400 0.171 0.000 2.017 58 K HA -0.316 4.004 4.320 -0.000 0.000 0.229 58 K C 0.968 177.636 176.600 0.113 0.000 1.004 58 K CA 2.307 58.671 56.287 0.127 0.000 0.991 58 K CB -1.347 31.234 32.500 0.134 0.000 0.773 58 K HN 0.447 nan 8.250 nan 0.000 0.453 59 Y N 3.189 123.516 120.300 0.045 0.000 2.850 59 Y HA 0.212 4.762 4.550 -0.000 0.000 0.360 59 Y C -0.705 175.212 175.900 0.028 0.000 1.174 59 Y CA -0.706 57.414 58.100 0.034 0.000 1.373 59 Y CB 0.182 38.659 38.460 0.027 0.000 1.487 59 Y HN 0.357 nan 8.280 nan 0.000 0.553 60 E N 1.209 121.385 120.200 -0.041 0.000 2.265 60 E HA 0.252 4.602 4.350 -0.000 0.000 0.262 60 E C -0.683 175.874 176.600 -0.072 0.000 0.889 60 E CA -1.077 55.314 56.400 -0.015 0.000 0.789 60 E CB 1.023 30.730 29.700 0.011 0.000 1.221 60 E HN 0.209 nan 8.360 nan 0.000 0.414 61 N N 3.922 122.577 118.700 -0.075 0.000 2.641 61 N HA -0.210 4.530 4.740 -0.000 0.000 0.267 61 N C -1.207 174.230 175.510 -0.121 0.000 1.087 61 N CA 1.288 54.295 53.050 -0.071 0.000 0.731 61 N CB -0.759 37.712 38.487 -0.028 0.000 0.886 61 N HN 0.809 nan 8.380 nan 0.000 0.547 62 K N 0.000 120.267 120.400 -0.222 0.000 0.000 62 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 62 K CA 0.000 56.147 56.287 -0.233 0.000 0.000 62 K CB 0.000 32.430 32.500 -0.116 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000