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 3f42_1_B DATA FIRST_RESID 8 DATA SEQUENCE GLLDGXKKEF SQLEEKNKDT IHTSKSGGGX VSVSFNGLGE LVDLQIDDSL DATA SEQUENCE LEDKEAXQIY LXSALNDGYK AVEENRKNLA FNXL 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 8 G C 0.000 174.886 174.900 -0.023 0.000 0.946 8 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 9 L N 1.790 122.998 121.223 -0.024 0.000 1.955 9 L HA 0.088 4.427 4.340 -0.002 0.000 0.213 9 L C 2.808 179.657 176.870 -0.035 0.000 1.072 9 L CA 2.345 57.164 54.840 -0.034 0.000 0.755 9 L CB -1.123 40.917 42.059 -0.031 0.000 0.888 9 L HN 0.340 nan 8.230 nan 0.000 0.432 10 L N -0.278 120.937 121.223 -0.012 0.000 2.042 10 L HA -0.245 4.094 4.340 -0.002 0.000 0.210 10 L C 2.273 179.150 176.870 0.011 0.000 1.076 10 L CA 1.691 56.538 54.840 0.011 0.000 0.749 10 L CB -0.969 41.106 42.059 0.028 0.000 0.893 10 L HN 0.227 nan 8.230 nan 0.000 0.432 11 D N 0.456 120.858 120.400 0.003 0.000 2.117 11 D HA -0.051 4.587 4.640 -0.002 0.000 0.197 11 D C 1.471 177.760 176.300 -0.019 0.000 0.987 11 D CA 1.221 55.223 54.000 0.003 0.000 0.829 11 D CB -0.366 40.434 40.800 0.001 0.000 0.961 11 D HN 0.333 nan 8.370 nan 0.000 0.460 15 K N 1.782 122.175 120.400 -0.012 0.000 2.148 15 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 15 K C 1.577 178.157 176.600 -0.034 0.000 1.050 15 K CA 1.954 58.233 56.287 -0.013 0.000 0.942 15 K CB -0.399 32.085 32.500 -0.026 0.000 0.724 15 K HN 0.310 nan 8.250 nan 0.000 0.446 16 E N -1.455 118.673 120.200 -0.121 0.000 2.158 16 E HA 0.015 4.364 4.350 -0.002 0.000 0.191 16 E C 1.573 178.124 176.600 -0.082 0.000 0.982 16 E CA 0.383 56.694 56.400 -0.148 0.000 0.823 16 E CB -0.047 29.500 29.700 -0.255 0.000 0.766 16 E HN 0.553 nan 8.360 nan 0.000 0.468 17 F N 0.639 120.590 119.950 0.001 0.000 2.216 17 F HA -0.112 4.414 4.527 -0.002 0.000 0.300 17 F C 2.504 178.307 175.800 0.005 0.000 1.085 17 F CA 0.759 58.761 58.000 0.003 0.000 1.326 17 F CB -0.445 38.557 39.000 0.003 0.000 1.027 17 F HN -0.042 nan 8.300 nan 0.000 0.497 18 S N -0.736 115.070 115.700 0.177 0.000 2.423 18 S HA -0.167 4.302 4.470 -0.002 0.000 0.231 18 S C 1.952 176.594 174.600 0.071 0.000 1.014 18 S CA 0.755 59.016 58.200 0.103 0.000 0.965 18 S CB -0.256 62.987 63.200 0.071 0.000 0.785 18 S HN 0.471 nan 8.310 nan 0.000 0.495 19 Q N 0.312 120.147 119.800 0.057 0.000 2.119 19 Q HA 0.015 4.353 4.340 -0.002 0.000 0.201 19 Q C 1.758 177.789 176.000 0.051 0.000 0.972 19 Q CA 1.321 57.148 55.803 0.039 0.000 0.847 19 Q CB -0.489 28.258 28.738 0.015 0.000 0.903 19 Q HN 0.591 nan 8.270 nan 0.000 0.433 20 L N 1.006 122.277 121.223 0.081 0.000 2.930 20 L HA 0.078 4.417 4.340 -0.002 0.000 0.250 20 L C 1.211 178.128 176.870 0.079 0.000 1.320 20 L CA 0.694 55.586 54.840 0.088 0.000 1.163 20 L CB -0.840 41.299 42.059 0.133 0.000 1.542 20 L HN 0.126 nan 8.230 nan 0.000 0.428 21 E N -0.691 119.546 120.200 0.062 0.000 2.378 21 E HA 0.090 4.439 4.350 -0.002 0.000 0.200 21 E C 2.305 178.929 176.600 0.040 0.000 0.882 21 E CA 1.176 57.606 56.400 0.051 0.000 1.061 21 E CB 0.110 29.840 29.700 0.051 0.000 1.049 21 E HN 0.779 nan 8.360 nan 0.000 0.494 22 E N 2.025 122.247 120.200 0.036 0.000 2.204 22 E HA -0.172 4.176 4.350 -0.002 0.000 0.195 22 E C 2.059 178.676 176.600 0.029 0.000 0.990 22 E CA 2.050 58.468 56.400 0.030 0.000 0.821 22 E CB -0.999 28.716 29.700 0.025 0.000 0.750 22 E HN 0.263 nan 8.360 nan 0.000 0.477 23 K N 0.115 120.534 120.400 0.031 0.000 1.991 23 K HA -0.075 4.243 4.320 -0.002 0.000 0.207 23 K C 2.487 179.106 176.600 0.033 0.000 1.045 23 K CA 1.850 58.154 56.287 0.030 0.000 0.937 23 K CB -1.958 30.560 32.500 0.030 0.000 0.720 23 K HN 0.755 nan 8.250 nan 0.000 0.438 24 N N 0.999 119.720 118.700 0.036 0.000 2.036 24 N HA -0.244 4.495 4.740 -0.002 0.000 0.195 24 N C 2.488 178.023 175.510 0.042 0.000 1.037 24 N CA 3.579 56.651 53.050 0.036 0.000 0.855 24 N CB -1.246 37.261 38.487 0.034 0.000 1.033 24 N HN 0.812 nan 8.380 nan 0.000 0.423 25 K N -0.598 119.826 120.400 0.040 0.000 2.218 25 K HA -0.048 4.271 4.320 -0.002 0.000 0.205 25 K C 2.098 178.723 176.600 0.041 0.000 1.046 25 K CA 2.215 58.528 56.287 0.042 0.000 0.933 25 K CB -1.876 30.645 32.500 0.036 0.000 0.728 25 K HN 0.899 nan 8.250 nan 0.000 0.454 26 D N -0.255 120.167 120.400 0.037 0.000 2.301 26 D HA 0.079 4.718 4.640 -0.002 0.000 0.206 26 D C 1.272 177.596 176.300 0.041 0.000 0.979 26 D CA 0.731 54.752 54.000 0.035 0.000 0.874 26 D CB -0.143 40.674 40.800 0.028 0.000 0.968 26 D HN 0.448 nan 8.370 nan 0.000 0.510 27 T N 0.501 115.083 114.554 0.046 0.000 2.851 27 T HA 0.531 4.879 4.350 -0.002 0.000 0.298 27 T C -0.165 174.582 174.700 0.078 0.000 0.977 27 T CA 0.143 62.276 62.100 0.054 0.000 1.126 27 T CB 1.143 70.038 68.868 0.045 0.000 0.916 27 T HN 0.279 nan 8.240 nan 0.000 0.529 28 I N 2.762 123.386 120.570 0.089 0.000 2.465 28 I HA 0.314 4.482 4.170 -0.002 0.000 0.291 28 I C 0.036 176.254 176.117 0.168 0.000 1.014 28 I CA -0.718 60.650 61.300 0.113 0.000 1.093 28 I CB 1.692 39.733 38.000 0.068 0.000 1.267 28 I HN 0.615 nan 8.210 nan 0.000 0.431 29 H N 4.579 123.700 119.070 0.085 0.000 2.529 29 H HA 0.506 5.061 4.556 -0.003 0.000 0.348 29 H C -1.372 174.021 175.328 0.109 0.000 1.079 29 H CA -0.477 55.621 56.048 0.084 0.000 1.198 29 H CB 1.779 31.590 29.762 0.082 0.000 1.521 29 H HN 0.499 nan 8.280 nan 0.000 0.514 30 T N 3.424 117.739 114.554 -0.399 0.000 2.823 30 T HA 0.309 4.657 4.350 -0.002 0.000 0.279 30 T C -0.544 173.931 174.700 -0.374 0.000 0.998 30 T CA -0.554 61.387 62.100 -0.264 0.000 0.994 30 T CB 1.230 70.014 68.868 -0.140 0.000 0.960 30 T HN 0.450 nan 8.240 nan 0.000 0.448 31 S N 2.757 118.369 115.700 -0.147 0.000 2.500 31 S HA 0.573 5.042 4.470 -0.002 0.000 0.301 31 S C -0.520 174.066 174.600 -0.023 0.000 1.092 31 S CA -1.009 57.151 58.200 -0.066 0.000 1.030 31 S CB 1.476 64.713 63.200 0.062 0.000 1.031 31 S HN 0.512 nan 8.310 nan 0.000 0.483 32 K N 1.256 121.643 120.400 -0.022 0.000 2.328 32 K HA 0.789 5.108 4.320 -0.002 0.000 0.246 32 K C -0.623 175.966 176.600 -0.017 0.000 0.955 32 K CA -0.716 55.555 56.287 -0.026 0.000 0.817 32 K CB 1.981 34.453 32.500 -0.046 0.000 1.208 32 K HN 0.764 nan 8.250 nan 0.000 0.432 33 S N -1.543 114.131 115.700 -0.043 0.000 2.671 33 S HA 0.625 5.094 4.470 -0.002 0.000 0.277 33 S C 0.226 174.659 174.600 -0.277 0.000 1.165 33 S CA -0.281 57.874 58.200 -0.075 0.000 0.822 33 S CB 1.385 64.620 63.200 0.058 0.000 1.150 33 S HN 0.916 nan 8.310 nan 0.000 0.479 34 G N -0.078 108.346 108.800 -0.627 0.000 2.323 34 G HA2 0.267 4.226 3.960 -0.002 0.000 0.292 34 G HA3 0.267 4.226 3.960 -0.002 0.000 0.292 34 G C 1.331 175.913 174.900 -0.530 0.000 1.040 34 G CA 0.693 45.044 45.100 -1.247 0.000 0.942 34 G HN 2.520 nan 8.290 nan 0.000 0.506 35 G N -1.838 106.776 108.800 -0.310 0.000 2.225 35 G HA2 0.375 4.333 3.960 -0.002 0.000 0.267 35 G HA3 0.375 4.333 3.960 -0.002 0.000 0.267 35 G C 1.830 176.650 174.900 -0.134 0.000 1.024 35 G CA 0.788 45.787 45.100 -0.168 0.000 0.784 35 G HN 3.045 nan 8.290 nan 0.000 0.507 39 S N 2.772 118.457 115.700 -0.025 0.000 2.571 39 S HA 0.931 5.399 4.470 -0.002 0.000 0.284 39 S C -1.048 173.529 174.600 -0.039 0.000 1.128 39 S CA -0.152 58.029 58.200 -0.032 0.000 0.970 39 S CB 1.726 64.902 63.200 -0.041 0.000 1.039 39 S HN 1.847 nan 8.310 nan 0.000 0.485 40 V N 1.769 121.660 119.914 -0.038 0.000 2.962 40 V HA 0.952 5.071 4.120 -0.002 0.000 0.313 40 V C -0.650 175.390 176.094 -0.091 0.000 1.099 40 V CA -0.584 61.664 62.300 -0.086 0.000 0.971 40 V CB 1.794 33.567 31.823 -0.083 0.000 1.028 40 V HN 0.753 nan 8.190 nan 0.000 0.430 41 S N 2.894 118.486 115.700 -0.180 0.000 2.557 41 S HA 0.840 5.308 4.470 -0.002 0.000 0.291 41 S C -1.146 173.334 174.600 -0.199 0.000 1.116 41 S CA -0.257 57.886 58.200 -0.095 0.000 0.992 41 S CB 1.325 64.491 63.200 -0.057 0.000 1.028 41 S HN 0.647 nan 8.310 nan 0.000 0.484 42 F N 2.812 122.796 119.950 0.056 0.000 2.522 42 F HA 0.478 5.003 4.527 -0.003 0.000 0.324 42 F C 0.719 176.560 175.800 0.069 0.000 1.077 42 F CA -0.932 57.111 58.000 0.071 0.000 0.944 42 F CB 1.419 40.477 39.000 0.097 0.000 1.175 42 F HN 0.581 nan 8.300 nan 0.000 0.468 43 N N 0.377 119.219 118.700 0.237 0.000 2.405 43 N HA 0.268 5.007 4.740 -0.002 0.000 0.269 43 N C 0.999 176.598 175.510 0.148 0.000 1.249 43 N CA -0.291 52.853 53.050 0.157 0.000 0.974 43 N CB 0.133 38.680 38.487 0.099 0.000 1.204 43 N HN 0.644 nan 8.380 nan 0.000 0.565 44 G N -1.039 107.815 108.800 0.091 0.000 2.534 44 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.217 44 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.217 44 G C 1.091 176.016 174.900 0.041 0.000 1.128 44 G CA 0.192 45.323 45.100 0.052 0.000 0.784 44 G HN 0.485 nan 8.290 nan 0.000 0.542 45 L N 0.002 121.263 121.223 0.064 0.000 2.554 45 L HA 0.211 4.549 4.340 -0.002 0.000 0.226 45 L C 2.062 178.981 176.870 0.083 0.000 1.137 45 L CA 0.535 55.410 54.840 0.058 0.000 0.863 45 L CB -0.042 42.052 42.059 0.059 0.000 0.985 45 L HN 0.367 nan 8.230 nan 0.000 0.451 46 G N 0.383 109.262 108.800 0.131 0.000 2.157 46 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.248 46 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.248 46 G C 0.045 175.164 174.900 0.365 0.000 0.979 46 G CA -0.216 45.009 45.100 0.209 0.000 0.650 46 G HN 0.450 nan 8.290 nan 0.000 0.529 47 E N -0.328 120.031 120.200 0.266 0.000 2.338 47 E HA 0.456 4.805 4.350 -0.002 0.000 0.272 47 E C 0.113 176.802 176.600 0.149 0.000 1.029 47 E CA -0.778 55.737 56.400 0.192 0.000 0.872 47 E CB 1.473 31.231 29.700 0.097 0.000 1.015 47 E HN 0.217 nan 8.360 nan 0.000 0.417 48 L N 4.929 126.138 121.223 -0.023 0.000 2.325 48 L HA 0.046 4.384 4.340 -0.002 0.000 0.284 48 L C 0.363 177.106 176.870 -0.211 0.000 1.089 48 L CA 0.225 54.832 54.840 -0.389 0.000 0.836 48 L CB 0.968 42.780 42.059 -0.411 0.000 1.184 48 L HN 0.528 nan 8.230 nan 0.000 0.444 49 V N 0.319 120.113 119.914 -0.201 0.000 3.605 49 V HA 0.502 4.621 4.120 -0.002 0.000 0.284 49 V C 0.030 176.063 176.094 -0.101 0.000 1.386 49 V CA 0.225 62.466 62.300 -0.099 0.000 1.053 49 V CB 0.201 31.998 31.823 -0.043 0.000 0.857 49 V HN 0.767 nan 8.190 nan 0.000 0.436 50 D N -0.327 119.985 120.400 -0.148 0.000 2.837 50 D HA 0.658 5.297 4.640 -0.002 0.000 0.220 50 D C -1.541 174.677 176.300 -0.137 0.000 1.236 50 D CA -0.183 53.749 54.000 -0.113 0.000 0.838 50 D CB 2.536 43.287 40.800 -0.081 0.000 1.647 50 D HN 0.308 nan 8.370 nan 0.000 0.486 51 L N 2.316 123.482 121.223 -0.095 0.000 2.543 51 L HA 0.552 4.891 4.340 -0.002 0.000 0.265 51 L C -1.900 174.940 176.870 -0.050 0.000 0.945 51 L CA -0.362 54.430 54.840 -0.080 0.000 0.869 51 L CB 1.684 43.694 42.059 -0.081 0.000 1.294 51 L HN 0.311 nan 8.230 nan 0.000 0.405 52 Q N 6.025 125.802 119.800 -0.039 0.000 2.305 52 Q HA 0.576 4.915 4.340 -0.002 0.000 0.271 52 Q C -1.357 174.632 176.000 -0.018 0.000 1.046 52 Q CA -0.319 55.467 55.803 -0.028 0.000 0.798 52 Q CB 3.127 31.846 28.738 -0.030 0.000 1.286 52 Q HN 0.643 nan 8.270 nan 0.000 0.435 53 I N 1.220 121.784 120.570 -0.011 0.000 2.436 53 I HA 0.192 4.360 4.170 -0.002 0.000 0.289 53 I C 0.097 176.212 176.117 -0.003 0.000 1.010 53 I CA -0.868 60.431 61.300 -0.000 0.000 1.098 53 I CB 1.853 39.859 38.000 0.010 0.000 1.266 53 I HN 0.408 nan 8.210 nan 0.000 0.434 54 D N 5.133 125.530 120.400 -0.005 0.000 2.458 54 D HA -0.064 4.574 4.640 -0.002 0.000 0.243 54 D C 0.795 177.096 176.300 0.002 0.000 1.146 54 D CA 0.332 54.328 54.000 -0.007 0.000 0.877 54 D CB 1.126 41.916 40.800 -0.016 0.000 1.176 54 D HN 0.469 nan 8.370 nan 0.000 0.461 55 D N 2.007 122.407 120.400 0.000 0.000 2.203 55 D HA -0.155 4.483 4.640 -0.002 0.000 0.199 55 D C 1.793 178.098 176.300 0.009 0.000 0.997 55 D CA 1.023 55.026 54.000 0.004 0.000 0.863 55 D CB 0.065 40.866 40.800 0.001 0.000 0.928 55 D HN 0.328 nan 8.370 nan 0.000 0.458 56 S N -0.042 115.663 115.700 0.008 0.000 2.400 56 S HA -0.097 4.371 4.470 -0.002 0.000 0.232 56 S C 2.037 176.653 174.600 0.026 0.000 1.025 56 S CA 0.428 58.636 58.200 0.014 0.000 0.993 56 S CB -0.100 63.106 63.200 0.010 0.000 0.808 56 S HN 0.325 nan 8.310 nan 0.000 0.478 57 L N 0.912 122.155 121.223 0.034 0.000 2.376 57 L HA 0.067 4.406 4.340 -0.002 0.000 0.219 57 L C 1.669 178.564 176.870 0.042 0.000 1.133 57 L CA 0.445 55.320 54.840 0.058 0.000 0.816 57 L CB -0.400 41.709 42.059 0.083 0.000 0.933 57 L HN 0.307 nan 8.230 nan 0.000 0.449 58 L N -0.516 120.723 121.223 0.027 0.000 2.362 58 L HA -0.171 4.168 4.340 -0.002 0.000 0.219 58 L C 1.908 178.788 176.870 0.016 0.000 1.134 58 L CA 0.875 55.726 54.840 0.018 0.000 0.807 58 L CB -0.395 41.672 42.059 0.012 0.000 0.927 58 L HN 0.313 nan 8.230 nan 0.000 0.447 59 E N -0.720 119.491 120.200 0.019 0.000 2.427 59 E HA -0.086 4.263 4.350 -0.002 0.000 0.196 59 E C 0.193 176.803 176.600 0.017 0.000 1.028 59 E CA 0.318 56.727 56.400 0.016 0.000 0.864 59 E CB 0.211 29.921 29.700 0.017 0.000 0.813 59 E HN 0.167 nan 8.360 nan 0.000 0.514 60 D N 0.202 120.614 120.400 0.021 0.000 2.527 60 D HA 0.054 4.693 4.640 -0.002 0.000 0.242 60 D C 0.291 176.596 176.300 0.009 0.000 1.285 60 D CA -0.181 53.829 54.000 0.016 0.000 0.886 60 D CB 0.350 41.165 40.800 0.026 0.000 1.402 60 D HN -0.162 nan 8.370 nan 0.000 0.528 61 K N 1.173 121.574 120.400 0.002 0.000 2.063 61 K HA -0.156 4.162 4.320 -0.002 0.000 0.208 61 K C 1.252 177.841 176.600 -0.019 0.000 1.048 61 K CA 1.176 57.461 56.287 -0.002 0.000 0.928 61 K CB 0.418 32.916 32.500 -0.004 0.000 0.713 61 K HN 0.223 nan 8.250 nan 0.000 0.442 62 E N 0.662 120.843 120.200 -0.031 0.000 2.051 62 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 62 E C 1.065 177.604 176.600 -0.102 0.000 0.991 62 E CA 0.920 57.288 56.400 -0.055 0.000 0.799 62 E CB -0.479 29.191 29.700 -0.050 0.000 0.748 62 E HN 0.394 nan 8.360 nan 0.000 0.449 66 I N 0.836 121.334 120.570 -0.121 0.000 2.179 66 I HA -0.269 3.899 4.170 -0.002 0.000 0.242 66 I C 1.758 177.820 176.117 -0.092 0.000 1.088 66 I CA 1.659 62.863 61.300 -0.160 0.000 1.357 66 I CB -0.195 37.630 38.000 -0.292 0.000 1.051 66 I HN 0.210 nan 8.210 nan 0.000 0.409 67 Y N 0.848 121.155 120.300 0.011 0.000 2.242 67 Y HA -0.049 4.501 4.550 -0.001 0.000 0.291 67 Y C 1.552 177.463 175.900 0.019 0.000 1.137 67 Y CA 0.217 58.326 58.100 0.014 0.000 1.181 67 Y CB -0.969 37.496 38.460 0.009 0.000 0.989 67 Y HN 0.021 nan 8.280 nan 0.000 0.527 71 A N 2.183 125.080 122.820 0.129 0.000 1.902 71 A HA 0.191 4.509 4.320 -0.002 0.000 0.217 71 A C 1.944 179.642 177.584 0.190 0.000 1.181 71 A CA 1.631 53.745 52.037 0.128 0.000 0.623 71 A CB -0.923 18.136 19.000 0.097 0.000 0.818 71 A HN 0.551 nan 8.150 nan 0.000 0.443 72 L N -0.248 121.096 121.223 0.202 0.000 2.017 72 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 72 L C 2.353 179.391 176.870 0.279 0.000 1.073 72 L CA 1.292 56.321 54.840 0.316 0.000 0.745 72 L CB -0.601 41.594 42.059 0.227 0.000 0.894 72 L HN 0.369 nan 8.230 nan 0.000 0.432 73 N N -0.195 118.608 118.700 0.171 0.000 2.188 73 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 73 N C 1.449 177.037 175.510 0.131 0.000 1.018 73 N CA 1.244 54.380 53.050 0.144 0.000 0.858 73 N CB -0.303 38.243 38.487 0.099 0.000 0.989 73 N HN 0.288 nan 8.380 nan 0.000 0.426 74 D N 0.165 120.639 120.400 0.123 0.000 2.097 74 D HA -0.074 4.564 4.640 -0.002 0.000 0.195 74 D C 1.932 178.290 176.300 0.096 0.000 0.989 74 D CA 1.193 55.253 54.000 0.100 0.000 0.827 74 D CB -0.626 40.238 40.800 0.107 0.000 0.966 74 D HN 0.314 nan 8.370 nan 0.000 0.456 75 G N -0.655 108.238 108.800 0.156 0.000 2.402 75 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.216 75 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.216 75 G C 1.616 176.288 174.900 -0.380 0.000 1.162 75 G CA 0.660 45.839 45.100 0.130 0.000 0.777 75 G HN 0.318 nan 8.290 nan 0.000 0.539 76 Y N 1.333 121.284 120.300 -0.583 0.000 2.220 76 Y HA 0.019 4.568 4.550 -0.001 0.000 0.291 76 Y C 2.716 178.435 175.900 -0.303 0.000 1.129 76 Y CA 1.927 59.651 58.100 -0.626 0.000 1.161 76 Y CB -0.200 38.025 38.460 -0.393 0.000 0.997 76 Y HN 0.178 nan 8.280 nan 0.000 0.522 77 K N 0.293 120.557 120.400 -0.228 0.000 2.074 77 K HA -0.233 4.085 4.320 -0.002 0.000 0.209 77 K C 2.213 178.650 176.600 -0.272 0.000 1.048 77 K CA 1.480 57.630 56.287 -0.229 0.000 0.926 77 K CB -0.449 32.015 32.500 -0.060 0.000 0.713 77 K HN 0.410 nan 8.250 nan 0.000 0.444 78 A N 0.485 123.178 122.820 -0.212 0.000 1.902 78 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 78 A C 2.241 179.659 177.584 -0.278 0.000 1.181 78 A CA 1.682 53.591 52.037 -0.214 0.000 0.623 78 A CB -0.650 18.255 19.000 -0.160 0.000 0.818 78 A HN 0.177 nan 8.150 nan 0.000 0.443 79 V N 0.282 119.986 119.914 -0.350 0.000 2.287 79 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 79 V C 2.581 178.460 176.094 -0.358 0.000 1.053 79 V CA 2.189 64.289 62.300 -0.334 0.000 1.027 79 V CB -0.718 30.870 31.823 -0.390 0.000 0.646 79 V HN 0.531 nan 8.190 nan 0.000 0.447 80 E N -0.055 119.833 120.200 -0.519 0.000 2.072 80 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 80 E C 2.258 178.704 176.600 -0.256 0.000 0.985 80 E CA 1.157 57.299 56.400 -0.431 0.000 0.801 80 E CB -0.143 29.212 29.700 -0.575 0.000 0.750 80 E HN 0.702 nan 8.360 nan 0.000 0.452 81 E N 0.853 120.914 120.200 -0.232 0.000 2.077 81 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 81 E C 2.064 178.585 176.600 -0.132 0.000 0.989 81 E CA 0.579 56.883 56.400 -0.159 0.000 0.800 81 E CB -0.156 29.456 29.700 -0.148 0.000 0.746 81 E HN 0.232 nan 8.360 nan 0.000 0.452 82 N N 1.156 119.767 118.700 -0.149 0.000 2.069 82 N HA -0.200 4.539 4.740 -0.002 0.000 0.191 82 N C 1.877 177.339 175.510 -0.079 0.000 1.031 82 N CA 1.042 54.027 53.050 -0.109 0.000 0.852 82 N CB 0.074 38.489 38.487 -0.121 0.000 1.018 82 N HN 0.068 nan 8.380 nan 0.000 0.423 83 R N 0.658 121.088 120.500 -0.116 0.000 2.096 83 R HA -0.107 4.231 4.340 -0.002 0.000 0.240 83 R C 2.352 178.606 176.300 -0.077 0.000 1.139 83 R CA 1.759 57.785 56.100 -0.123 0.000 0.952 83 R CB -0.069 30.126 30.300 -0.175 0.000 0.854 83 R HN 0.281 nan 8.270 nan 0.000 0.436 84 K N -0.219 120.141 120.400 -0.067 0.000 2.062 84 K HA -0.032 4.286 4.320 -0.002 0.000 0.205 84 K C 1.817 178.455 176.600 0.063 0.000 1.051 84 K CA 1.146 57.428 56.287 -0.008 0.000 0.941 84 K CB -0.017 32.465 32.500 -0.030 0.000 0.719 84 K HN 0.121 nan 8.250 nan 0.000 0.440 85 N N 0.997 119.708 118.700 0.019 0.000 2.216 85 N HA -0.078 4.660 4.740 -0.002 0.000 0.183 85 N C 1.774 177.354 175.510 0.116 0.000 1.017 85 N CA 0.964 54.036 53.050 0.037 0.000 0.861 85 N CB -0.124 38.340 38.487 -0.039 0.000 0.986 85 N HN 0.105 nan 8.380 nan 0.000 0.428 86 L N 0.422 121.707 121.223 0.104 0.000 2.141 86 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 86 L C 2.319 179.332 176.870 0.238 0.000 1.094 86 L CA 0.899 55.829 54.840 0.151 0.000 0.763 86 L CB -0.381 41.763 42.059 0.143 0.000 0.908 86 L HN 0.098 nan 8.230 nan 0.000 0.437 87 A N -0.268 122.723 122.820 0.285 0.000 1.930 87 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 87 A C 2.178 179.901 177.584 0.232 0.000 1.175 87 A CA 1.153 53.407 52.037 0.362 0.000 0.627 87 A CB -0.749 18.435 19.000 0.307 0.000 0.815 87 A HN 0.401 nan 8.150 nan 0.000 0.443 88 F N 1.122 121.116 119.950 0.074 0.000 2.134 88 F HA -0.098 4.427 4.527 -0.002 0.000 0.299 88 F C 1.092 176.909 175.800 0.028 0.000 1.097 88 F CA 1.185 59.209 58.000 0.039 0.000 1.264 88 F CB -0.289 38.722 39.000 0.018 0.000 1.001 88 F HN 0.258 nan 8.300 nan 0.000 0.479 91 L N 0.000 121.167 121.223 -0.093 0.000 2.949 91 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 91 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 91 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 91 L HN 0.000 nan 8.230 nan 0.000 0.502