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 3k7a_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.413 176.300 0.188 0.000 1.140 1 M CA 0.000 55.423 55.300 0.205 0.000 0.988 1 M CB 0.000 32.773 32.600 0.289 0.000 1.302 2 I N 0.818 121.474 120.570 0.143 0.000 9.048 2 I HA -0.203 3.967 4.170 0.000 0.000 0.126 2 I C -0.532 175.363 176.117 -0.370 0.000 1.834 2 I CA 0.693 61.986 61.300 -0.012 0.000 2.085 2 I CB -0.190 37.802 38.000 -0.013 0.000 3.888 2 I HN 0.325 nan 8.210 nan 0.000 0.184 3 V N 7.766 127.344 119.914 -0.560 0.000 2.479 3 V HA 0.119 4.239 4.120 0.000 0.000 0.281 3 V C -1.749 174.053 176.094 -0.486 0.000 1.031 3 V CA -1.028 60.763 62.300 -0.848 0.000 1.038 3 V CB 0.411 31.958 31.823 -0.459 0.000 0.981 3 V HN 0.556 nan 8.190 nan 0.000 0.478 4 P HA 0.049 nan 4.420 nan 0.000 0.258 4 P C -0.275 176.917 177.300 -0.180 0.000 1.187 4 P CA 0.124 63.065 63.100 -0.265 0.000 0.767 4 P CB 0.182 31.673 31.700 -0.350 0.000 0.770 5 V N 5.915 125.776 119.914 -0.088 0.000 2.572 5 V HA 0.147 4.267 4.120 0.000 0.000 0.291 5 V C 0.788 176.862 176.094 -0.033 0.000 1.039 5 V CA -0.266 62.003 62.300 -0.051 0.000 1.055 5 V CB -0.604 31.207 31.823 -0.020 0.000 0.969 5 V HN 0.655 nan 8.190 nan 0.000 0.482 6 R N 1.367 121.843 120.500 -0.040 0.000 1.270 6 R HA -0.163 4.177 4.340 0.000 0.000 0.409 6 R C -0.040 176.225 176.300 -0.058 0.000 1.343 6 R CA 0.353 56.436 56.100 -0.028 0.000 1.285 6 R CB -1.089 29.217 30.300 0.010 0.000 3.625 6 R HN 1.026 nan 8.270 nan 0.000 0.485 7 C N 4.327 123.574 119.300 -0.089 0.000 2.679 7 C HA 0.170 4.630 4.460 0.000 0.000 0.417 7 C C 1.994 176.980 174.990 -0.006 0.000 1.302 7 C CA -0.319 58.603 59.018 -0.161 0.000 1.973 7 C CB -0.401 27.269 27.740 -0.116 0.000 2.715 7 C HN 0.671 nan 8.230 nan 0.000 0.628 8 F N 2.424 122.359 119.950 -0.025 0.000 2.102 8 F HA -0.114 4.413 4.527 0.000 0.000 0.298 8 F C 2.576 178.366 175.800 -0.017 0.000 1.105 8 F CA 1.477 59.466 58.000 -0.019 0.000 1.239 8 F CB -0.350 38.643 39.000 -0.012 0.000 0.991 8 F HN 0.685 nan 8.300 nan 0.000 0.474 9 S N 0.116 115.906 115.700 0.150 0.000 2.325 9 S HA -0.166 4.304 4.470 0.000 0.000 0.214 9 S C 2.198 176.814 174.600 0.026 0.000 1.031 9 S CA 1.098 59.342 58.200 0.074 0.000 0.972 9 S CB -0.789 62.436 63.200 0.043 0.000 0.908 9 S HN 0.602 nan 8.310 nan 0.000 0.453 10 c N 1.151 119.748 118.600 -0.007 0.000 2.462 10 c HA 0.477 5.047 4.570 0.000 0.000 0.278 10 c C 2.316 176.404 174.090 -0.003 0.000 1.253 10 c CA 0.367 56.683 56.329 -0.021 0.000 1.713 10 c CB -1.499 40.982 42.510 -0.047 0.000 2.049 10 c HN 0.774 nan 8.230 nan 0.000 0.477 11 G N 0.495 109.297 108.800 0.003 0.000 2.179 11 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 11 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 11 G C 0.143 175.041 174.900 -0.003 0.000 0.990 11 G CA 0.292 45.400 45.100 0.012 0.000 0.646 11 G HN 0.896 nan 8.290 nan 0.000 0.517 12 K N 1.183 121.573 120.400 -0.016 0.000 2.485 12 K HA 0.361 4.681 4.320 0.000 0.000 0.277 12 K C 0.848 177.435 176.600 -0.022 0.000 0.990 12 K CA -0.157 56.119 56.287 -0.019 0.000 0.994 12 K CB 0.474 32.958 32.500 -0.026 0.000 0.906 12 K HN 0.093 nan 8.250 nan 0.000 0.488 13 V N 5.236 125.142 119.914 -0.014 0.000 2.529 13 V HA -0.033 4.087 4.120 0.000 0.000 0.292 13 V C 0.960 177.043 176.094 -0.018 0.000 1.028 13 V CA 0.057 62.350 62.300 -0.013 0.000 1.074 13 V CB 1.108 32.930 31.823 -0.003 0.000 0.958 13 V HN 0.720 nan 8.190 nan 0.000 0.481 14 V N 3.455 123.350 119.914 -0.031 0.000 3.408 14 V HA 0.167 4.287 4.120 0.000 0.000 0.263 14 V C 2.085 178.165 176.094 -0.023 0.000 1.503 14 V CA 0.885 63.163 62.300 -0.037 0.000 1.046 14 V CB 0.313 32.084 31.823 -0.086 0.000 0.851 14 V HN 0.911 nan 8.190 nan 0.000 0.435 15 G N 1.599 110.379 108.800 -0.033 0.000 2.462 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 15 G C 1.024 175.948 174.900 0.039 0.000 1.121 15 G CA 1.252 46.338 45.100 -0.023 0.000 0.758 15 G HN 0.689 nan 8.290 nan 0.000 0.559 16 D N -0.193 120.233 120.400 0.043 0.000 2.324 16 D HA 0.054 4.694 4.640 0.000 0.000 0.235 16 D C 1.341 177.693 176.300 0.087 0.000 1.095 16 D CA 0.248 54.284 54.000 0.061 0.000 0.871 16 D CB 0.003 40.826 40.800 0.039 0.000 0.906 16 D HN 0.285 nan 8.370 nan 0.000 0.522 17 K N -0.788 119.684 120.400 0.119 0.000 2.501 17 K HA 0.110 4.430 4.320 0.000 0.000 0.204 17 K C 0.794 177.523 176.600 0.215 0.000 1.067 17 K CA -0.544 55.820 56.287 0.128 0.000 1.060 17 K CB 0.524 33.076 32.500 0.087 0.000 0.873 17 K HN 0.126 nan 8.250 nan 0.000 0.540 18 W N 1.911 123.242 121.300 0.052 0.000 2.488 18 W HA -0.043 4.617 4.660 0.000 0.000 0.304 18 W C 1.036 177.645 176.519 0.150 0.000 1.175 18 W CA 1.193 58.599 57.345 0.102 0.000 1.365 18 W CB 0.385 29.894 29.460 0.081 0.000 1.131 18 W HN 0.068 nan 8.180 nan 0.000 0.520 19 E N 0.413 120.682 120.200 0.114 0.000 2.110 19 E HA -0.167 4.184 4.350 0.000 0.000 0.193 19 E C 2.216 178.771 176.600 -0.074 0.000 0.988 19 E CA 1.631 58.016 56.400 -0.025 0.000 0.804 19 E CB -0.296 29.446 29.700 0.070 0.000 0.745 19 E HN 0.099 nan 8.360 nan 0.000 0.458 20 S N 0.673 116.370 115.700 -0.005 0.000 2.359 20 S HA -0.214 4.256 4.470 0.000 0.000 0.224 20 S C 1.788 176.361 174.600 -0.046 0.000 1.035 20 S CA 1.367 59.560 58.200 -0.012 0.000 1.018 20 S CB -0.458 62.760 63.200 0.031 0.000 0.876 20 S HN 0.395 nan 8.310 nan 0.000 0.448 21 Y N 1.648 121.837 120.300 -0.185 0.000 2.181 21 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 21 Y C 2.031 177.720 175.900 -0.352 0.000 1.146 21 Y CA 1.110 59.061 58.100 -0.248 0.000 1.164 21 Y CB -0.461 37.837 38.460 -0.270 0.000 0.982 21 Y HN 0.108 nan 8.280 nan 0.000 0.515 22 L N 0.990 121.905 121.223 -0.513 0.000 2.046 22 L HA -0.230 4.110 4.340 0.000 0.000 0.208 22 L C 2.094 178.742 176.870 -0.370 0.000 1.077 22 L CA 1.685 56.190 54.840 -0.557 0.000 0.747 22 L CB -1.005 40.743 42.059 -0.519 0.000 0.896 22 L HN 0.271 nan 8.230 nan 0.000 0.432 23 N N -0.552 117.993 118.700 -0.257 0.000 2.120 23 N HA -0.141 4.599 4.740 0.000 0.000 0.188 23 N C 1.844 177.244 175.510 -0.183 0.000 1.024 23 N CA 1.287 54.232 53.050 -0.174 0.000 0.852 23 N CB -0.294 38.126 38.487 -0.111 0.000 1.003 23 N HN 0.323 nan 8.380 nan 0.000 0.424 24 L N 0.499 121.593 121.223 -0.215 0.000 2.362 24 L HA -0.048 4.292 4.340 0.000 0.000 0.219 24 L C 2.030 178.753 176.870 -0.246 0.000 1.134 24 L CA 0.352 55.075 54.840 -0.195 0.000 0.807 24 L CB -0.190 41.771 42.059 -0.163 0.000 0.927 24 L HN 0.142 nan 8.230 nan 0.000 0.447 25 L N -1.045 119.968 121.223 -0.351 0.000 2.071 25 L HA -0.145 4.195 4.340 0.000 0.000 0.201 25 L C 2.640 179.388 176.870 -0.203 0.000 1.076 25 L CA 1.106 55.752 54.840 -0.323 0.000 0.755 25 L CB -0.514 41.278 42.059 -0.445 0.000 0.915 25 L HN 0.286 nan 8.230 nan 0.000 0.445 26 Q N 0.148 119.835 119.800 -0.189 0.000 1.965 26 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 26 Q C 2.044 177.985 176.000 -0.098 0.000 0.981 26 Q CA 1.611 57.338 55.803 -0.128 0.000 0.834 26 Q CB 0.122 28.790 28.738 -0.116 0.000 0.900 26 Q HN 0.434 nan 8.270 nan 0.000 0.426 27 E N 0.240 120.383 120.200 -0.096 0.000 2.042 27 E HA -0.113 4.237 4.350 0.000 0.000 0.189 27 E C 1.623 178.181 176.600 -0.069 0.000 0.974 27 E CA 1.093 57.450 56.400 -0.072 0.000 0.806 27 E CB 0.026 29.689 29.700 -0.062 0.000 0.769 27 E HN 0.422 nan 8.360 nan 0.000 0.451 28 D N 0.838 121.190 120.400 -0.080 0.000 2.309 28 D HA -0.098 4.542 4.640 0.000 0.000 0.212 28 D C -0.186 176.073 176.300 -0.069 0.000 0.968 28 D CA 0.570 54.527 54.000 -0.071 0.000 0.882 28 D CB -0.085 40.669 40.800 -0.076 0.000 0.918 28 D HN 0.158 nan 8.370 nan 0.000 0.503 29 E N -0.895 119.257 120.200 -0.081 0.000 2.440 29 E HA -0.224 4.126 4.350 0.000 0.000 0.246 29 E C -0.441 176.117 176.600 -0.071 0.000 1.165 29 E CA -0.146 56.210 56.400 -0.074 0.000 0.726 29 E CB -1.290 28.378 29.700 -0.054 0.000 1.271 29 E HN 0.429 nan 8.360 nan 0.000 0.397 30 L N 0.845 122.015 121.223 -0.089 0.000 2.448 30 L HA 0.271 4.611 4.340 0.000 0.000 0.258 30 L C 1.000 177.822 176.870 -0.080 0.000 1.104 30 L CA -0.633 54.161 54.840 -0.076 0.000 0.800 30 L CB 0.490 42.502 42.059 -0.077 0.000 1.241 30 L HN 0.082 nan 8.230 nan 0.000 0.472 31 D N -0.433 119.936 120.400 -0.052 0.000 2.210 31 D HA 0.077 4.717 4.640 0.000 0.000 0.249 31 D C 0.306 176.593 176.300 -0.022 0.000 1.062 31 D CA -0.443 53.536 54.000 -0.035 0.000 0.891 31 D CB 1.676 42.469 40.800 -0.013 0.000 1.186 31 D HN 0.446 nan 8.370 nan 0.000 0.432 32 E N 1.865 122.064 120.200 -0.001 0.000 2.136 32 E HA -0.237 4.113 4.350 0.000 0.000 0.208 32 E C 2.090 178.757 176.600 0.112 0.000 1.035 32 E CA 2.137 58.587 56.400 0.084 0.000 0.838 32 E CB -0.680 29.103 29.700 0.138 0.000 0.748 32 E HN 0.782 nan 8.360 nan 0.000 0.459 33 G N -0.117 108.723 108.800 0.068 0.000 2.553 33 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 33 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 33 G C 1.712 176.645 174.900 0.056 0.000 1.195 33 G CA 1.742 46.878 45.100 0.060 0.000 0.779 33 G HN 0.331 nan 8.290 nan 0.000 0.577 34 T N 1.414 115.988 114.554 0.033 0.000 2.904 34 T HA 0.200 4.551 4.350 0.000 0.000 0.267 34 T C 2.781 177.499 174.700 0.030 0.000 1.059 34 T CA 1.220 63.334 62.100 0.024 0.000 1.137 34 T CB -0.291 68.580 68.868 0.004 0.000 0.879 34 T HN 0.416 nan 8.240 nan 0.000 0.467 35 A N 1.775 124.613 122.820 0.030 0.000 1.892 35 A HA -0.075 4.245 4.320 0.000 0.000 0.218 35 A C 2.247 179.911 177.584 0.132 0.000 1.188 35 A CA 1.413 53.471 52.037 0.035 0.000 0.631 35 A CB -0.969 17.995 19.000 -0.059 0.000 0.822 35 A HN 0.472 nan 8.150 nan 0.000 0.447 36 L N -0.643 120.690 121.223 0.184 0.000 1.989 36 L HA -0.203 4.137 4.340 0.000 0.000 0.211 36 L C 2.859 179.778 176.870 0.080 0.000 1.071 36 L CA 1.734 56.661 54.840 0.144 0.000 0.749 36 L CB -0.687 41.437 42.059 0.108 0.000 0.890 36 L HN 0.313 nan 8.230 nan 0.000 0.431 37 S N -0.828 114.909 115.700 0.062 0.000 2.400 37 S HA -0.214 4.256 4.470 0.000 0.000 0.232 37 S C 2.047 176.666 174.600 0.031 0.000 1.025 37 S CA 1.247 59.471 58.200 0.040 0.000 0.993 37 S CB -0.330 62.890 63.200 0.034 0.000 0.808 37 S HN 0.312 nan 8.310 nan 0.000 0.478 38 R N 0.626 121.146 120.500 0.033 0.000 2.236 38 R HA 0.152 4.492 4.340 0.000 0.000 0.208 38 R C 1.409 177.725 176.300 0.027 0.000 1.036 38 R CA 0.576 56.689 56.100 0.022 0.000 1.001 38 R CB -0.088 30.219 30.300 0.012 0.000 0.896 38 R HN 0.356 nan 8.270 nan 0.000 0.464 39 L N -0.913 120.335 121.223 0.042 0.000 2.558 39 L HA 0.255 4.595 4.340 0.000 0.000 0.225 39 L C 1.199 178.087 176.870 0.029 0.000 1.128 39 L CA 0.596 55.462 54.840 0.043 0.000 0.868 39 L CB 0.532 42.633 42.059 0.070 0.000 1.006 39 L HN 0.531 nan 8.230 nan 0.000 0.454 40 G N 0.182 108.996 108.800 0.023 0.000 2.179 40 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 40 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 40 G C 0.245 175.150 174.900 0.009 0.000 0.990 40 G CA -0.439 44.669 45.100 0.013 0.000 0.646 40 G HN 0.179 nan 8.290 nan 0.000 0.517 41 L N 1.581 122.813 121.223 0.015 0.000 2.404 41 L HA 0.323 4.663 4.340 0.000 0.000 0.277 41 L C 1.778 178.655 176.870 0.013 0.000 1.184 41 L CA 0.319 55.163 54.840 0.007 0.000 1.013 41 L CB 0.342 42.405 42.059 0.007 0.000 1.318 41 L HN 0.482 nan 8.230 nan 0.000 0.435 42 K N 2.399 122.800 120.400 0.002 0.000 2.202 42 K HA 0.083 4.403 4.320 0.000 0.000 0.201 42 K C 0.495 177.099 176.600 0.006 0.000 1.051 42 K CA -0.096 56.196 56.287 0.008 0.000 0.977 42 K CB 0.191 32.692 32.500 0.001 0.000 0.792 42 K HN 0.436 nan 8.250 nan 0.000 0.469 43 R N 0.749 121.229 120.500 -0.034 0.000 2.474 43 R HA 0.202 4.542 4.340 0.000 0.000 0.295 43 R C 0.361 176.604 176.300 -0.095 0.000 0.980 43 R CA -0.846 55.193 56.100 -0.101 0.000 0.934 43 R CB 0.073 30.259 30.300 -0.190 0.000 1.101 43 R HN 0.124 nan 8.270 nan 0.000 0.469 44 Y N 0.311 120.611 120.300 0.001 0.000 2.403 44 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 44 Y C 1.987 177.883 175.900 -0.008 0.000 1.143 44 Y CA 0.411 58.511 58.100 -0.001 0.000 1.257 44 Y CB -1.057 37.406 38.460 0.005 0.000 0.984 44 Y HN 0.730 nan 8.280 nan 0.000 0.550 45 C N -0.280 118.934 119.300 -0.143 0.000 2.432 45 C HA -0.161 4.299 4.460 0.000 0.000 0.277 45 C C 2.397 177.356 174.990 -0.052 0.000 1.249 45 C CA 0.524 59.507 59.018 -0.059 0.000 1.725 45 C CB -1.551 26.109 27.740 -0.133 0.000 2.028 45 C HN 0.685 nan 8.230 nan 0.000 0.477 46 c N 0.287 118.842 118.600 -0.075 0.000 2.522 46 c HA 0.161 4.731 4.570 0.000 0.000 0.271 46 c C 2.883 176.941 174.090 -0.053 0.000 1.425 46 c CA 0.328 56.615 56.329 -0.070 0.000 1.751 46 c CB -1.803 40.669 42.510 -0.063 0.000 1.775 46 c HN 0.650 nan 8.230 nan 0.000 0.557 47 R N 1.425 121.916 120.500 -0.016 0.000 2.105 47 R HA -0.013 4.327 4.340 0.000 0.000 0.214 47 R C 2.367 178.664 176.300 -0.006 0.000 1.091 47 R CA 0.704 56.805 56.100 0.002 0.000 1.007 47 R CB -0.113 30.218 30.300 0.053 0.000 0.912 47 R HN 0.534 nan 8.270 nan 0.000 0.450 48 R N -0.142 120.368 120.500 0.016 0.000 2.237 48 R HA -0.003 4.337 4.340 0.000 0.000 0.219 48 R C 1.678 177.952 176.300 -0.044 0.000 1.080 48 R CA 1.055 57.160 56.100 0.010 0.000 0.995 48 R CB -0.423 29.903 30.300 0.043 0.000 0.875 48 R HN 0.038 nan 8.270 nan 0.000 0.462 49 M N 0.542 120.081 119.600 -0.100 0.000 2.086 49 M HA 0.016 4.496 4.480 0.000 0.000 0.261 49 M C 1.703 177.927 176.300 -0.127 0.000 1.067 49 M CA 1.515 56.702 55.300 -0.189 0.000 1.116 49 M CB -0.088 32.363 32.600 -0.248 0.000 1.348 49 M HN 0.221 nan 8.290 nan 0.000 0.407 50 I N -1.038 119.476 120.570 -0.093 0.000 2.429 50 I HA -0.138 4.032 4.170 0.000 0.000 0.247 50 I C 2.221 178.314 176.117 -0.041 0.000 1.099 50 I CA 0.754 62.023 61.300 -0.053 0.000 1.422 50 I CB -1.211 36.651 38.000 -0.230 0.000 1.112 50 I HN 0.296 nan 8.210 nan 0.000 0.430 51 L N 0.846 122.010 121.223 -0.098 0.000 2.079 51 L HA -0.171 4.169 4.340 0.000 0.000 0.210 51 L C 2.087 179.004 176.870 0.079 0.000 1.081 51 L CA 2.083 56.924 54.840 0.002 0.000 0.752 51 L CB -0.792 41.285 42.059 0.030 0.000 0.896 51 L HN 0.111 nan 8.230 nan 0.000 0.433 52 T N -1.785 112.802 114.554 0.056 0.000 3.037 52 T HA 0.002 4.352 4.350 0.000 0.000 0.251 52 T C 0.666 175.403 174.700 0.062 0.000 1.079 52 T CA -0.020 62.114 62.100 0.056 0.000 1.067 52 T CB -0.494 68.395 68.868 0.036 0.000 0.948 52 T HN 0.473 nan 8.240 nan 0.000 0.496 53 H N 1.930 120.969 119.070 -0.052 0.000 2.964 53 H HA 0.195 4.751 4.556 0.000 0.000 0.328 53 H C -0.982 174.281 175.328 -0.108 0.000 1.030 53 H CA 0.167 56.128 56.048 -0.146 0.000 1.445 53 H CB 0.424 29.982 29.762 -0.341 0.000 1.449 53 H HN -0.037 nan 8.280 nan 0.000 0.581 54 V N 5.943 125.514 119.914 -0.571 0.000 2.328 54 V HA -0.044 4.076 4.120 0.000 0.000 0.278 54 V C 0.229 175.834 176.094 -0.814 0.000 1.021 54 V CA -0.640 61.358 62.300 -0.503 0.000 0.838 54 V CB 1.005 32.704 31.823 -0.207 0.000 0.999 54 V HN 0.783 nan 8.190 nan 0.000 0.447 55 D N 4.008 123.953 120.400 -0.759 0.000 2.597 55 D HA 0.158 4.798 4.640 0.000 0.000 0.228 55 D C 1.125 177.259 176.300 -0.276 0.000 1.120 55 D CA 0.295 53.997 54.000 -0.496 0.000 1.083 55 D CB 0.209 40.891 40.800 -0.197 0.000 1.116 55 D HN 0.513 nan 8.370 nan 0.000 0.487 56 L N 2.146 123.186 121.223 -0.305 0.000 2.201 56 L HA -0.068 4.272 4.340 0.000 0.000 0.212 56 L C 2.288 178.765 176.870 -0.655 0.000 1.105 56 L CA 0.422 54.975 54.840 -0.479 0.000 0.775 56 L CB -0.226 41.527 42.059 -0.510 0.000 0.913 56 L HN 0.508 nan 8.230 nan 0.000 0.440 57 I N -0.089 120.319 120.570 -0.270 0.000 2.236 57 I HA -0.339 3.831 4.170 0.000 0.000 0.249 57 I C 2.341 178.431 176.117 -0.045 0.000 1.102 57 I CA 1.471 62.761 61.300 -0.015 0.000 1.365 57 I CB -0.031 38.039 38.000 0.116 0.000 1.051 57 I HN 0.333 nan 8.210 nan 0.000 0.420 58 E N 0.969 121.122 120.200 -0.079 0.000 2.209 58 E HA -0.233 4.117 4.350 0.000 0.000 0.196 58 E C 1.972 178.536 176.600 -0.060 0.000 0.993 58 E CA 1.143 57.525 56.400 -0.030 0.000 0.819 58 E CB -0.059 29.639 29.700 -0.004 0.000 0.745 58 E HN 0.672 nan 8.360 nan 0.000 0.477 59 K N -0.455 119.845 120.400 -0.167 0.000 2.202 59 K HA 0.042 4.362 4.320 0.000 0.000 0.201 59 K C 1.984 178.609 176.600 0.041 0.000 1.051 59 K CA 0.272 56.479 56.287 -0.135 0.000 0.977 59 K CB -0.096 32.287 32.500 -0.196 0.000 0.792 59 K HN 0.019 nan 8.250 nan 0.000 0.469 60 F N 1.911 121.955 119.950 0.156 0.000 2.250 60 F HA -0.086 4.441 4.527 0.000 0.000 0.301 60 F C 1.989 177.931 175.800 0.237 0.000 1.077 60 F CA 0.767 58.921 58.000 0.256 0.000 1.348 60 F CB -0.817 38.264 39.000 0.135 0.000 1.040 60 F HN -0.084 nan 8.300 nan 0.000 0.509 61 L N -0.812 120.576 121.223 0.274 0.000 2.376 61 L HA -0.075 4.265 4.340 0.000 0.000 0.219 61 L C 2.345 179.279 176.870 0.107 0.000 1.133 61 L CA 0.615 55.558 54.840 0.173 0.000 0.816 61 L CB -0.395 41.730 42.059 0.110 0.000 0.933 61 L HN -0.009 nan 8.230 nan 0.000 0.449 62 R N -0.948 119.573 120.500 0.036 0.000 2.307 62 R HA -0.045 4.295 4.340 0.000 0.000 0.199 62 R C -0.206 175.994 176.300 -0.166 0.000 1.000 62 R CA 0.155 56.197 56.100 -0.097 0.000 1.023 62 R CB 0.099 30.282 30.300 -0.194 0.000 0.908 62 R HN 0.153 nan 8.270 nan 0.000 0.473 63 Y N 0.442 120.785 120.300 0.071 0.000 2.393 63 Y HA -0.010 4.540 4.550 0.000 0.000 0.338 63 Y C 1.259 177.185 175.900 0.043 0.000 1.029 63 Y CA -0.320 57.815 58.100 0.058 0.000 1.239 63 Y CB 0.726 39.227 38.460 0.069 0.000 1.170 63 Y HN 0.027 nan 8.280 nan 0.000 0.515 64 N N 3.174 121.965 118.700 0.151 0.000 2.007 64 N HA -0.130 4.610 4.740 0.000 0.000 0.197 64 N C -1.128 174.434 175.510 0.086 0.000 1.050 64 N CA 1.060 54.164 53.050 0.091 0.000 0.856 64 N CB -0.763 37.763 38.487 0.064 0.000 1.050 64 N HN 0.568 nan 8.380 nan 0.000 0.423 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.135 63.100 0.059 0.000 0.000 65 P CB 0.000 31.727 31.700 0.044 0.000 0.000