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 2vwe_1_A DATA FIRST_RESID 11 DATA SEQUENCE QRKVVSWIDV YTRATcQPRE VVVPLTVELM GTVAKQLVPS CVTVQRcGGC DATA SEQUENCE cPDDGLEcVP TGQHQVRMQI LMIRYPSSQL GEMSLEEHSQ cEcRPKKK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.002 176.000 0.003 0.000 1.003 11 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 11 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 12 R N -0.470 120.032 120.500 0.004 0.000 2.752 12 R HA 0.897 5.238 4.340 0.001 0.000 0.271 12 R C -0.887 175.416 176.300 0.005 0.000 1.026 12 R CA -0.765 55.338 56.100 0.004 0.000 0.901 12 R CB 1.579 31.882 30.300 0.005 0.000 1.243 12 R HN 0.900 nan 8.270 nan 0.000 0.463 13 K N 0.261 120.664 120.400 0.005 0.000 2.477 13 K HA 0.627 4.948 4.320 0.001 0.000 0.255 13 K C -1.004 175.601 176.600 0.009 0.000 0.952 13 K CA -1.116 55.174 56.287 0.006 0.000 0.826 13 K CB 2.376 34.879 32.500 0.004 0.000 1.331 13 K HN 0.291 nan 8.250 nan 0.000 0.437 14 V N 0.929 120.849 119.914 0.011 0.000 2.863 14 V HA 0.370 4.491 4.120 0.001 0.000 0.307 14 V C -0.178 175.925 176.094 0.016 0.000 1.061 14 V CA -0.993 61.317 62.300 0.016 0.000 1.024 14 V CB 1.518 33.353 31.823 0.019 0.000 1.049 14 V HN 0.573 nan 8.190 nan 0.000 0.471 15 V N 1.835 121.762 119.914 0.023 0.000 2.435 15 V HA 0.376 4.497 4.120 0.001 0.000 0.290 15 V C 0.439 176.556 176.094 0.038 0.000 1.030 15 V CA -0.313 61.998 62.300 0.019 0.000 0.881 15 V CB 1.631 33.463 31.823 0.014 0.000 0.983 15 V HN 0.978 nan 8.190 nan 0.000 0.445 16 S N 3.450 119.164 115.700 0.022 0.000 2.562 16 S HA 0.012 4.482 4.470 0.001 0.000 0.281 16 S C 0.649 175.287 174.600 0.062 0.000 1.333 16 S CA -0.147 58.081 58.200 0.046 0.000 1.052 16 S CB 0.285 63.488 63.200 0.006 0.000 0.884 16 S HN 0.803 nan 8.310 nan 0.000 0.506 17 W N 5.548 126.817 121.300 -0.051 0.000 2.342 17 W HA -0.128 4.534 4.660 0.002 0.000 0.297 17 W C 1.490 177.870 176.519 -0.232 0.000 1.213 17 W CA 1.200 58.523 57.345 -0.036 0.000 1.251 17 W CB -0.499 29.002 29.460 0.068 0.000 1.136 17 W HN 0.801 nan 8.180 nan 0.000 0.526 18 I N 0.569 120.870 120.570 -0.448 0.000 2.163 18 I HA -0.350 3.821 4.170 0.001 0.000 0.243 18 I C 2.014 177.531 176.117 -1.000 0.000 1.085 18 I CA 1.979 62.640 61.300 -1.065 0.000 1.347 18 I CB -0.664 37.076 38.000 -0.433 0.000 1.044 18 I HN -0.128 nan 8.210 nan 0.000 0.408 19 D N 0.316 120.436 120.400 -0.467 0.000 2.219 19 D HA -0.102 4.539 4.640 0.001 0.000 0.205 19 D C 2.302 178.437 176.300 -0.274 0.000 0.970 19 D CA 0.912 54.727 54.000 -0.307 0.000 0.851 19 D CB -0.154 40.553 40.800 -0.156 0.000 0.943 19 D HN 0.191 nan 8.370 nan 0.000 0.488 20 V N 1.101 120.850 119.914 -0.275 0.000 2.270 20 V HA -0.247 3.873 4.120 0.001 0.000 0.245 20 V C 2.321 178.331 176.094 -0.140 0.000 1.043 20 V CA 1.699 63.924 62.300 -0.126 0.000 1.014 20 V CB -0.778 31.076 31.823 0.051 0.000 0.645 20 V HN 0.259 nan 8.190 nan 0.000 0.447 21 Y N 0.176 120.323 120.300 -0.255 0.000 2.395 21 Y HA 0.004 4.554 4.550 0.001 0.000 0.293 21 Y C 2.353 178.145 175.900 -0.181 0.000 1.123 21 Y CA 1.063 59.013 58.100 -0.249 0.000 1.227 21 Y CB -1.890 36.303 38.460 -0.446 0.000 1.012 21 Y HN 0.092 nan 8.280 nan 0.000 0.552 22 T N 0.919 115.329 114.554 -0.239 0.000 2.684 22 T HA -0.123 4.228 4.350 0.001 0.000 0.267 22 T C 1.757 176.435 174.700 -0.036 0.000 1.036 22 T CA 1.789 63.833 62.100 -0.094 0.000 1.148 22 T CB -0.120 68.620 68.868 -0.213 0.000 0.863 22 T HN 0.246 nan 8.240 nan 0.000 0.436 23 R N 0.803 121.267 120.500 -0.060 0.000 2.275 23 R HA 0.350 4.691 4.340 0.001 0.000 0.199 23 R C 2.252 178.552 176.300 0.000 0.000 0.989 23 R CA 0.587 56.671 56.100 -0.026 0.000 1.016 23 R CB -0.680 29.600 30.300 -0.033 0.000 0.918 23 R HN 0.428 nan 8.270 nan 0.000 0.473 24 A N 0.434 123.262 122.820 0.013 0.000 2.081 24 A HA 0.075 4.396 4.320 0.001 0.000 0.214 24 A C 0.795 178.402 177.584 0.039 0.000 1.158 24 A CA 0.354 52.412 52.037 0.035 0.000 0.724 24 A CB -0.067 18.967 19.000 0.056 0.000 0.826 24 A HN 0.117 nan 8.150 nan 0.000 0.463 25 T N 0.073 114.654 114.554 0.044 0.000 2.926 25 T HA 0.138 4.489 4.350 0.001 0.000 0.307 25 T C 0.391 175.102 174.700 0.019 0.000 1.059 25 T CA -0.184 61.934 62.100 0.031 0.000 1.122 25 T CB 0.436 69.324 68.868 0.033 0.000 0.972 25 T HN 0.341 nan 8.240 nan 0.000 0.545 26 c N 5.136 123.742 118.600 0.010 0.000 2.409 26 c HA 0.160 4.730 4.570 0.001 0.000 0.399 26 c C 0.553 174.647 174.090 0.007 0.000 1.505 26 c CA 0.214 56.546 56.329 0.006 0.000 1.435 26 c CB -2.423 40.084 42.510 -0.004 0.000 2.462 26 c HN 0.916 nan 8.230 nan 0.000 0.619 27 Q N 5.434 125.242 119.800 0.014 0.000 2.648 27 Q HA 0.612 4.953 4.340 0.001 0.000 0.300 27 Q C -3.155 172.865 176.000 0.033 0.000 0.954 27 Q CA -1.858 53.955 55.803 0.017 0.000 0.757 27 Q CB 1.237 29.984 28.738 0.015 0.000 1.482 27 Q HN 0.260 nan 8.270 nan 0.000 0.437 28 P HA 0.154 nan 4.420 nan 0.000 0.271 28 P C -1.286 176.045 177.300 0.051 0.000 1.226 28 P CA -0.031 63.110 63.100 0.068 0.000 0.765 28 P CB 0.394 32.139 31.700 0.075 0.000 0.835 29 R N 0.898 121.430 120.500 0.053 0.000 2.774 29 R HA 0.490 4.831 4.340 0.001 0.000 0.272 29 R C -0.867 175.450 176.300 0.029 0.000 1.000 29 R CA -1.036 55.085 56.100 0.035 0.000 0.906 29 R CB 1.340 31.657 30.300 0.029 0.000 1.227 29 R HN 0.233 nan 8.270 nan 0.000 0.468 30 E N 1.748 121.959 120.200 0.018 0.000 2.265 30 E HA 0.206 4.556 4.350 0.001 0.000 0.272 30 E C -1.056 175.549 176.600 0.008 0.000 1.067 30 E CA -0.373 56.034 56.400 0.010 0.000 0.900 30 E CB 0.957 30.661 29.700 0.007 0.000 1.017 30 E HN 0.356 nan 8.360 nan 0.000 0.431 31 V N 5.559 125.475 119.914 0.003 0.000 2.588 31 V HA 0.197 4.318 4.120 0.001 0.000 0.304 31 V C -0.091 175.998 176.094 -0.007 0.000 1.042 31 V CA -1.049 61.252 62.300 0.002 0.000 0.877 31 V CB 1.674 33.501 31.823 0.007 0.000 0.996 31 V HN 0.571 nan 8.190 nan 0.000 0.425 32 V N 3.077 122.988 119.914 -0.004 0.000 2.637 32 V HA 0.619 4.740 4.120 0.001 0.000 0.296 32 V C -0.150 175.938 176.094 -0.010 0.000 1.046 32 V CA -0.252 62.043 62.300 -0.007 0.000 1.066 32 V CB 1.110 32.931 31.823 -0.004 0.000 0.968 32 V HN 0.530 nan 8.190 nan 0.000 0.483 33 V N 6.202 126.107 119.914 -0.015 0.000 2.443 33 V HA 0.425 4.546 4.120 0.001 0.000 0.293 33 V C -2.401 173.685 176.094 -0.014 0.000 1.021 33 V CA -1.664 60.626 62.300 -0.017 0.000 0.848 33 V CB 1.754 33.560 31.823 -0.027 0.000 0.998 33 V HN 0.860 nan 8.190 nan 0.000 0.424 34 P HA 0.224 nan 4.420 nan 0.000 0.276 34 P C -0.652 176.642 177.300 -0.009 0.000 1.243 34 P CA -0.399 62.697 63.100 -0.008 0.000 0.768 34 P CB 0.490 32.187 31.700 -0.005 0.000 0.856 35 L N 4.301 125.519 121.223 -0.009 0.000 2.385 35 L HA 0.252 4.592 4.340 0.001 0.000 0.281 35 L C 1.011 177.876 176.870 -0.008 0.000 1.106 35 L CA 0.929 55.763 54.840 -0.010 0.000 0.856 35 L CB -0.576 41.477 42.059 -0.009 0.000 1.186 35 L HN 0.433 nan 8.230 nan 0.000 0.453 36 T N -0.726 113.823 114.554 -0.008 0.000 2.912 36 T HA 0.349 4.699 4.350 0.001 0.000 0.288 36 T C 0.889 175.584 174.700 -0.007 0.000 1.030 36 T CA -0.708 61.388 62.100 -0.007 0.000 1.020 36 T CB 1.714 70.578 68.868 -0.006 0.000 1.056 36 T HN 0.110 nan 8.240 nan 0.000 0.480 37 V N 0.915 120.825 119.914 -0.007 0.000 2.759 37 V HA -0.079 4.042 4.120 0.001 0.000 0.256 37 V C 2.125 178.215 176.094 -0.007 0.000 1.080 37 V CA 1.785 64.081 62.300 -0.007 0.000 1.101 37 V CB -0.875 30.943 31.823 -0.008 0.000 0.698 37 V HN 0.965 nan 8.190 nan 0.000 0.477 38 E N -0.743 119.454 120.200 -0.006 0.000 2.216 38 E HA -0.128 4.223 4.350 0.001 0.000 0.192 38 E C 1.823 178.420 176.600 -0.006 0.000 0.988 38 E CA 1.018 57.414 56.400 -0.005 0.000 0.834 38 E CB 0.104 29.802 29.700 -0.004 0.000 0.772 38 E HN 0.489 nan 8.360 nan 0.000 0.479 39 L N 0.164 121.382 121.223 -0.007 0.000 2.269 39 L HA 0.131 4.472 4.340 0.001 0.000 0.200 39 L C 0.349 177.213 176.870 -0.011 0.000 1.069 39 L CA 0.796 55.630 54.840 -0.010 0.000 0.804 39 L CB 0.457 42.509 42.059 -0.012 0.000 0.987 39 L HN -0.019 nan 8.230 nan 0.000 0.468 40 M N -0.701 118.892 119.600 -0.010 0.000 2.259 40 M HA 0.538 5.019 4.480 0.001 0.000 0.304 40 M C 0.322 176.617 176.300 -0.008 0.000 1.019 40 M CA -0.602 54.692 55.300 -0.010 0.000 0.922 40 M CB 0.320 32.913 32.600 -0.011 0.000 1.600 40 M HN 0.018 nan 8.290 nan 0.000 0.433 41 G N 1.908 110.704 108.800 -0.006 0.000 2.468 41 G HA2 0.334 4.295 3.960 0.001 0.000 0.264 41 G HA3 0.334 4.295 3.960 0.001 0.000 0.264 41 G C -0.321 174.576 174.900 -0.004 0.000 1.460 41 G CA -0.255 44.842 45.100 -0.005 0.000 1.060 41 G HN 0.854 nan 8.290 nan 0.000 0.543 42 T N -1.514 113.038 114.554 -0.004 0.000 2.750 42 T HA 0.335 4.686 4.350 0.001 0.000 0.286 42 T C 0.935 175.635 174.700 0.000 0.000 0.911 42 T CA 0.064 62.162 62.100 -0.003 0.000 1.130 42 T CB 0.938 69.803 68.868 -0.004 0.000 0.873 42 T HN 1.016 nan 8.240 nan 0.000 0.536 43 V N -0.306 119.610 119.914 0.002 0.000 3.480 43 V HA 0.806 4.927 4.120 0.001 0.000 0.263 43 V C 0.507 176.608 176.094 0.013 0.000 1.442 43 V CA 0.136 62.440 62.300 0.006 0.000 1.053 43 V CB -0.665 31.161 31.823 0.004 0.000 0.846 43 V HN 1.213 nan 8.190 nan 0.000 0.440 44 A N -0.260 122.567 122.820 0.011 0.000 2.586 44 A HA 0.624 4.945 4.320 0.001 0.000 0.291 44 A C 0.144 177.731 177.584 0.006 0.000 1.062 44 A CA -0.083 51.966 52.037 0.019 0.000 0.666 44 A CB 1.065 20.081 19.000 0.028 0.000 1.281 44 A HN -0.030 nan 8.150 nan 0.000 0.421 45 K N -0.381 120.019 120.400 0.001 0.000 2.155 45 K HA -0.010 4.311 4.320 0.001 0.000 0.203 45 K C 0.654 177.250 176.600 -0.007 0.000 1.052 45 K CA 1.302 57.577 56.287 -0.020 0.000 0.948 45 K CB 0.208 32.673 32.500 -0.058 0.000 0.728 45 K HN 0.598 nan 8.250 nan 0.000 0.448 46 Q N 0.745 120.551 119.800 0.011 0.000 2.305 46 Q HA 0.296 4.637 4.340 0.001 0.000 0.271 46 Q C -1.794 174.218 176.000 0.018 0.000 1.046 46 Q CA -0.618 55.194 55.803 0.014 0.000 0.798 46 Q CB 1.482 30.231 28.738 0.020 0.000 1.286 46 Q HN -0.049 nan 8.270 nan 0.000 0.435 47 L N 2.791 124.020 121.223 0.011 0.000 2.322 47 L HA 0.557 4.898 4.340 0.001 0.000 0.279 47 L C -0.705 176.170 176.870 0.009 0.000 1.036 47 L CA -0.527 54.318 54.840 0.009 0.000 0.807 47 L CB 1.884 43.945 42.059 0.003 0.000 1.226 47 L HN 0.377 nan 8.230 nan 0.000 0.433 48 V N 4.149 124.068 119.914 0.009 0.000 2.407 48 V HA 0.462 4.583 4.120 0.001 0.000 0.291 48 V C -2.051 174.045 176.094 0.003 0.000 1.018 48 V CA -1.445 60.859 62.300 0.007 0.000 0.842 48 V CB 1.750 33.579 31.823 0.010 0.000 0.996 48 V HN 0.636 nan 8.190 nan 0.000 0.426 49 P HA 0.153 nan 4.420 nan 0.000 0.274 49 P C 0.683 177.983 177.300 -0.000 0.000 1.237 49 P CA -0.257 62.843 63.100 0.001 0.000 0.793 49 P CB 0.987 32.686 31.700 -0.001 0.000 0.977 50 S N -0.498 115.203 115.700 0.000 0.000 2.607 50 S HA 0.066 4.537 4.470 0.001 0.000 0.224 50 S C 0.869 175.467 174.600 -0.004 0.000 0.969 50 S CA -0.105 58.095 58.200 -0.001 0.000 0.927 50 S CB -1.424 61.776 63.200 0.001 0.000 0.772 50 S HN 0.724 nan 8.310 nan 0.000 0.533 51 C N -0.312 118.985 119.300 -0.005 0.000 3.170 51 C HA 0.918 5.379 4.460 0.001 0.000 0.319 51 C C -0.459 174.526 174.990 -0.009 0.000 1.260 51 C CA -0.545 58.468 59.018 -0.007 0.000 1.374 51 C CB 1.181 28.918 27.740 -0.006 0.000 1.739 51 C HN 0.552 nan 8.230 nan 0.000 0.479 52 V N -0.238 119.668 119.914 -0.013 0.000 3.158 52 V HA 0.988 5.109 4.120 0.001 0.000 0.311 52 V C -0.186 175.897 176.094 -0.018 0.000 1.181 52 V CA -0.092 62.199 62.300 -0.016 0.000 1.054 52 V CB 1.455 33.265 31.823 -0.020 0.000 1.085 52 V HN 1.384 nan 8.190 nan 0.000 0.446 53 T N 0.167 114.709 114.554 -0.019 0.000 2.792 53 T HA 0.837 5.188 4.350 0.001 0.000 0.280 53 T C -0.460 174.223 174.700 -0.028 0.000 0.990 53 T CA -0.328 61.760 62.100 -0.019 0.000 0.960 53 T CB 0.966 69.828 68.868 -0.011 0.000 0.939 53 T HN 1.916 nan 8.240 nan 0.000 0.439 54 V N 0.276 120.168 119.914 -0.037 0.000 3.007 54 V HA 0.600 4.721 4.120 0.001 0.000 0.311 54 V C -0.637 175.432 176.094 -0.042 0.000 1.120 54 V CA -1.311 60.956 62.300 -0.054 0.000 0.980 54 V CB 2.072 33.839 31.823 -0.095 0.000 1.033 54 V HN 0.826 nan 8.190 nan 0.000 0.429 55 Q N 3.284 123.066 119.800 -0.030 0.000 2.324 55 Q HA 0.440 4.781 4.340 0.001 0.000 0.257 55 Q C -0.630 175.370 176.000 -0.000 0.000 1.080 55 Q CA 0.097 55.905 55.803 0.008 0.000 0.907 55 Q CB 0.794 29.562 28.738 0.050 0.000 1.274 55 Q HN 0.565 nan 8.270 nan 0.000 0.434 56 R N 1.010 121.534 120.500 0.041 0.000 2.854 56 R HA 0.398 4.739 4.340 0.001 0.000 0.271 56 R C -0.642 175.796 176.300 0.229 0.000 0.996 56 R CA -0.756 55.426 56.100 0.136 0.000 0.961 56 R CB 1.449 31.778 30.300 0.049 0.000 1.182 56 R HN 0.552 nan 8.270 nan 0.000 0.479 57 c N 2.221 121.044 118.600 0.372 0.000 2.459 57 c HA 0.440 5.011 4.570 0.001 0.000 0.358 57 c C 1.033 175.168 174.090 0.076 0.000 1.162 57 c CA -0.246 56.156 56.329 0.122 0.000 1.559 57 c CB -0.982 41.496 42.510 -0.054 0.000 2.132 57 c HN 0.719 nan 8.230 nan 0.000 0.536 58 G N 1.622 110.457 108.800 0.059 0.000 2.568 58 G HA2 0.822 4.783 3.960 0.001 0.000 0.313 58 G HA3 0.822 4.783 3.960 0.001 0.000 0.313 58 G C -0.122 174.795 174.900 0.028 0.000 1.227 58 G CA 0.286 45.410 45.100 0.041 0.000 0.979 58 G HN 1.312 nan 8.290 nan 0.000 0.486 59 G N -1.891 106.925 108.800 0.025 0.000 2.447 59 G HA2 0.405 4.366 3.960 0.001 0.000 0.220 59 G HA3 0.405 4.366 3.960 0.001 0.000 0.220 59 G C -0.191 174.722 174.900 0.021 0.000 1.261 59 G CA 0.160 45.275 45.100 0.024 0.000 1.000 59 G HN 2.360 nan 8.290 nan 0.000 0.515 60 C N -2.069 117.244 119.300 0.023 0.000 2.985 60 C HA 0.790 5.250 4.460 0.001 0.000 0.314 60 C C 0.715 175.714 174.990 0.016 0.000 1.215 60 C CA -0.650 58.380 59.018 0.021 0.000 1.414 60 C CB 0.663 28.419 27.740 0.028 0.000 1.842 60 C HN 1.315 nan 8.230 nan 0.000 0.477 61 c N 2.979 121.584 118.600 0.009 0.000 2.520 61 c HA 0.481 5.051 4.570 0.001 0.000 0.376 61 c C -0.357 173.735 174.090 0.004 0.000 1.268 61 c CA -0.270 56.059 56.329 0.000 0.000 2.414 61 c CB 0.172 42.679 42.510 -0.005 0.000 2.521 61 c HN 0.842 nan 8.230 nan 0.000 0.618 62 P HA -0.074 nan 4.420 nan 0.000 0.215 62 P C 0.003 177.309 177.300 0.009 0.000 1.157 62 P CA 1.244 64.342 63.100 -0.002 0.000 0.863 62 P CB -0.026 31.656 31.700 -0.030 0.000 0.787 63 D N -1.424 118.977 120.400 0.002 0.000 2.304 63 D HA 0.014 4.654 4.640 0.001 0.000 0.247 63 D C 0.892 177.196 176.300 0.006 0.000 1.089 63 D CA -0.187 53.816 54.000 0.004 0.000 0.910 63 D CB 0.564 41.363 40.800 -0.001 0.000 1.199 63 D HN -0.181 nan 8.370 nan 0.000 0.426 64 D N 1.538 121.943 120.400 0.008 0.000 2.144 64 D HA -0.025 4.616 4.640 0.001 0.000 0.200 64 D C 1.699 178.003 176.300 0.005 0.000 0.978 64 D CA 1.127 55.132 54.000 0.008 0.000 0.833 64 D CB -0.112 40.693 40.800 0.009 0.000 0.961 64 D HN 0.474 nan 8.370 nan 0.000 0.470 65 G N -0.555 108.247 108.800 0.003 0.000 3.210 65 G HA2 0.245 4.206 3.960 0.001 0.000 0.220 65 G HA3 0.245 4.206 3.960 0.001 0.000 0.220 65 G C -0.184 174.715 174.900 -0.001 0.000 1.200 65 G CA -0.171 44.929 45.100 0.001 0.000 0.834 65 G HN 0.124 nan 8.290 nan 0.000 0.524 66 L N 1.304 122.526 121.223 -0.001 0.000 2.319 66 L HA 0.373 4.714 4.340 0.001 0.000 0.281 66 L C 0.010 176.878 176.870 -0.004 0.000 1.005 66 L CA -1.034 53.803 54.840 -0.004 0.000 0.828 66 L CB 1.935 43.991 42.059 -0.006 0.000 1.227 66 L HN 0.372 nan 8.230 nan 0.000 0.415 67 E N 1.546 121.742 120.200 -0.007 0.000 2.248 67 E HA 0.380 4.731 4.350 0.001 0.000 0.272 67 E C -0.836 175.756 176.600 -0.013 0.000 1.008 67 E CA -0.826 55.569 56.400 -0.007 0.000 0.856 67 E CB 1.813 31.508 29.700 -0.008 0.000 1.120 67 E HN 0.478 nan 8.360 nan 0.000 0.397 68 c N 3.710 122.303 118.600 -0.013 0.000 2.256 68 c HA 0.513 5.084 4.570 0.001 0.000 0.333 68 c C -0.218 173.848 174.090 -0.040 0.000 1.183 68 c CA -0.192 56.124 56.329 -0.021 0.000 1.692 68 c CB -1.557 40.947 42.510 -0.010 0.000 2.274 68 c HN 0.512 nan 8.230 nan 0.000 0.509 69 V N 5.075 124.954 119.914 -0.059 0.000 2.789 69 V HA 0.756 4.877 4.120 0.001 0.000 0.311 69 V C -2.568 173.443 176.094 -0.139 0.000 1.073 69 V CA -2.173 60.071 62.300 -0.094 0.000 0.921 69 V CB 1.775 33.559 31.823 -0.065 0.000 1.009 69 V HN 0.672 nan 8.190 nan 0.000 0.426 70 P HA 0.186 nan 4.420 nan 0.000 0.271 70 P C 0.782 178.003 177.300 -0.133 0.000 1.216 70 P CA 0.372 63.298 63.100 -0.290 0.000 0.776 70 P CB 1.280 32.590 31.700 -0.651 0.000 0.881 71 T N 0.524 115.033 114.554 -0.076 0.000 2.814 71 T HA 0.199 4.549 4.350 0.001 0.000 0.254 71 T C 0.968 175.661 174.700 -0.012 0.000 1.037 71 T CA 0.789 62.868 62.100 -0.034 0.000 1.143 71 T CB -0.665 68.191 68.868 -0.020 0.000 0.866 71 T HN 0.572 nan 8.240 nan 0.000 0.431 72 G N 1.296 110.103 108.800 0.011 0.000 2.696 72 G HA2 0.587 4.548 3.960 0.001 0.000 0.295 72 G HA3 0.587 4.548 3.960 0.001 0.000 0.295 72 G C -1.922 173.045 174.900 0.112 0.000 1.398 72 G CA -0.975 44.154 45.100 0.048 0.000 0.920 72 G HN 0.533 nan 8.290 nan 0.000 0.492 73 Q N 0.576 120.464 119.800 0.146 0.000 2.397 73 Q HA 0.437 4.778 4.340 0.001 0.000 0.275 73 Q C -1.640 174.486 176.000 0.210 0.000 1.090 73 Q CA -0.999 54.936 55.803 0.221 0.000 0.809 73 Q CB 2.534 31.428 28.738 0.260 0.000 1.362 73 Q HN 0.834 nan 8.270 nan 0.000 0.431 74 H N 0.252 119.346 119.070 0.039 0.000 2.609 74 H HA 0.413 4.969 4.556 -0.001 0.000 0.344 74 H C -1.158 174.170 175.328 0.000 0.000 1.040 74 H CA -0.699 55.359 56.048 0.017 0.000 1.216 74 H CB 1.460 31.231 29.762 0.014 0.000 1.529 74 H HN 0.639 nan 8.280 nan 0.000 0.519 75 Q N 3.086 122.816 119.800 -0.117 0.000 2.295 75 Q HA 0.356 4.697 4.340 0.001 0.000 0.259 75 Q C 0.257 176.146 176.000 -0.186 0.000 0.976 75 Q CA -0.722 54.982 55.803 -0.166 0.000 0.923 75 Q CB 1.863 30.559 28.738 -0.071 0.000 1.185 75 Q HN 0.572 nan 8.270 nan 0.000 0.410 76 V N 0.740 120.510 119.914 -0.240 0.000 2.612 76 V HA 0.657 4.778 4.120 0.001 0.000 0.301 76 V C -0.279 175.762 176.094 -0.088 0.000 1.046 76 V CA -1.150 61.056 62.300 -0.156 0.000 0.946 76 V CB 1.543 33.259 31.823 -0.178 0.000 1.003 76 V HN 0.780 nan 8.190 nan 0.000 0.459 77 R N 3.533 124.004 120.500 -0.049 0.000 2.514 77 R HA 0.843 5.184 4.340 0.001 0.000 0.301 77 R C -1.009 175.275 176.300 -0.026 0.000 0.962 77 R CA -0.813 55.266 56.100 -0.034 0.000 0.882 77 R CB 1.791 32.079 30.300 -0.021 0.000 1.143 77 R HN 0.737 nan 8.270 nan 0.000 0.452 78 M N 1.792 121.377 119.600 -0.025 0.000 2.465 78 M HA 0.255 4.736 4.480 0.001 0.000 0.316 78 M C -0.581 175.712 176.300 -0.013 0.000 1.121 78 M CA -0.817 54.472 55.300 -0.019 0.000 0.934 78 M CB 2.824 35.410 32.600 -0.023 0.000 1.692 78 M HN 0.595 nan 8.290 nan 0.000 0.444 79 Q N 2.845 122.640 119.800 -0.009 0.000 2.293 79 Q HA 0.403 4.744 4.340 0.001 0.000 0.263 79 Q C -1.460 174.537 176.000 -0.006 0.000 1.002 79 Q CA 0.139 55.939 55.803 -0.006 0.000 0.910 79 Q CB 0.723 29.459 28.738 -0.004 0.000 1.185 79 Q HN 0.478 nan 8.270 nan 0.000 0.401 80 I N 4.607 125.175 120.570 -0.004 0.000 2.533 80 I HA 0.178 4.348 4.170 0.001 0.000 0.290 80 I C -0.735 175.383 176.117 0.000 0.000 1.056 80 I CA -0.930 60.368 61.300 -0.003 0.000 1.057 80 I CB 1.747 39.744 38.000 -0.005 0.000 1.240 80 I HN 0.627 nan 8.210 nan 0.000 0.423 81 L N 7.178 128.402 121.223 0.002 0.000 2.385 81 L HA 0.288 4.628 4.340 0.001 0.000 0.281 81 L C -0.222 176.654 176.870 0.010 0.000 1.106 81 L CA 0.508 55.352 54.840 0.005 0.000 0.856 81 L CB 0.127 42.190 42.059 0.005 0.000 1.186 81 L HN 0.485 nan 8.230 nan 0.000 0.453 82 M N 6.732 126.339 119.600 0.012 0.000 2.069 82 M HA 0.336 4.817 4.480 0.001 0.000 0.349 82 M C -0.286 176.032 176.300 0.031 0.000 1.194 82 M CA -0.008 55.303 55.300 0.019 0.000 1.081 82 M CB 0.682 33.292 32.600 0.016 0.000 1.500 82 M HN 0.431 nan 8.290 nan 0.000 0.438 83 I N 4.011 124.608 120.570 0.045 0.000 2.453 83 I HA 0.112 4.283 4.170 0.001 0.000 0.300 83 I C 0.449 176.636 176.117 0.115 0.000 1.159 83 I CA 0.266 61.612 61.300 0.077 0.000 1.379 83 I CB -0.342 37.716 38.000 0.096 0.000 1.460 83 I HN 0.594 nan 8.210 nan 0.000 0.601 84 R N 4.278 124.839 120.500 0.100 0.000 2.393 84 R HA 0.272 4.613 4.340 0.001 0.000 0.310 84 R C 0.100 176.498 176.300 0.163 0.000 0.968 84 R CA -0.494 55.679 56.100 0.123 0.000 0.867 84 R CB 1.144 31.483 30.300 0.066 0.000 1.124 84 R HN 0.468 nan 8.270 nan 0.000 0.450 85 Y N 3.068 123.366 120.300 -0.002 0.000 2.517 85 Y HA 0.063 4.614 4.550 0.001 0.000 0.281 85 Y C -0.758 175.141 175.900 -0.002 0.000 1.125 85 Y CA 0.044 58.143 58.100 -0.002 0.000 1.283 85 Y CB 0.271 38.730 38.460 -0.002 0.000 1.042 85 Y HN 0.660 nan 8.280 nan 0.000 0.547 86 P HA -0.063 nan 4.420 nan 0.000 0.214 86 P C -0.258 177.049 177.300 0.012 0.000 1.162 86 P CA 1.125 64.256 63.100 0.051 0.000 0.871 86 P CB 0.325 32.054 31.700 0.048 0.000 0.783 87 S N -1.161 114.546 115.700 0.012 0.000 2.652 87 S HA 0.345 4.816 4.470 0.001 0.000 0.273 87 S C -0.693 173.906 174.600 -0.003 0.000 1.172 87 S CA -0.612 57.582 58.200 -0.010 0.000 1.009 87 S CB 0.480 63.675 63.200 -0.008 0.000 1.094 87 S HN -0.000 nan 8.310 nan 0.000 0.471 88 S N 3.433 119.122 115.700 -0.018 0.000 2.537 88 S HA 0.383 4.853 4.470 0.001 0.000 0.286 88 S C -0.227 174.371 174.600 -0.003 0.000 1.299 88 S CA -0.001 58.196 58.200 -0.004 0.000 1.067 88 S CB -0.003 63.185 63.200 -0.020 0.000 0.864 88 S HN 0.771 nan 8.310 nan 0.000 0.494 89 Q N 3.514 123.317 119.800 0.005 0.000 2.389 89 Q HA 0.598 4.939 4.340 0.001 0.000 0.277 89 Q C -1.373 174.629 176.000 0.003 0.000 1.082 89 Q CA -1.130 54.675 55.803 0.002 0.000 0.810 89 Q CB 1.296 30.036 28.738 0.003 0.000 1.374 89 Q HN 0.508 nan 8.270 nan 0.000 0.422 90 L N 2.694 123.917 121.223 0.001 0.000 2.334 90 L HA 0.563 4.903 4.340 0.001 0.000 0.286 90 L C -0.048 176.823 176.870 0.000 0.000 1.108 90 L CA 0.427 55.267 54.840 0.001 0.000 0.875 90 L CB 0.343 42.401 42.059 -0.001 0.000 1.246 90 L HN 0.873 nan 8.230 nan 0.000 0.439 91 G N 3.506 112.307 108.800 0.001 0.000 2.782 91 G HA2 0.394 4.355 3.960 0.001 0.000 0.201 91 G HA3 0.394 4.355 3.960 0.001 0.000 0.201 91 G C -1.072 173.827 174.900 -0.002 0.000 1.374 91 G CA -0.399 44.701 45.100 0.000 0.000 1.039 91 G HN 0.511 nan 8.290 nan 0.000 0.576 92 E N -0.876 119.322 120.200 -0.003 0.000 2.292 92 E HA 0.519 4.869 4.350 0.001 0.000 0.272 92 E C -0.717 175.878 176.600 -0.008 0.000 0.881 92 E CA -0.628 55.769 56.400 -0.006 0.000 0.754 92 E CB 1.842 31.538 29.700 -0.005 0.000 1.201 92 E HN 0.604 nan 8.360 nan 0.000 0.425 93 M N 0.802 120.395 119.600 -0.012 0.000 2.667 93 M HA 0.663 5.144 4.480 0.001 0.000 0.286 93 M C -1.264 175.023 176.300 -0.022 0.000 1.270 93 M CA -0.724 54.567 55.300 -0.015 0.000 0.826 93 M CB 2.218 34.810 32.600 -0.015 0.000 1.743 93 M HN 0.341 nan 8.290 nan 0.000 0.460 94 S N 1.089 116.773 115.700 -0.027 0.000 2.542 94 S HA 0.904 5.375 4.470 0.001 0.000 0.293 94 S C -1.104 173.467 174.600 -0.048 0.000 1.089 94 S CA -0.782 57.395 58.200 -0.038 0.000 0.961 94 S CB 1.868 65.047 63.200 -0.034 0.000 1.062 94 S HN 0.834 nan 8.310 nan 0.000 0.483 95 L N 0.904 122.085 121.223 -0.069 0.000 2.424 95 L HA 0.541 4.882 4.340 0.001 0.000 0.258 95 L C -0.400 176.398 176.870 -0.119 0.000 0.995 95 L CA -0.671 54.120 54.840 -0.083 0.000 0.821 95 L CB 2.374 44.384 42.059 -0.081 0.000 1.383 95 L HN 0.828 nan 8.230 nan 0.000 0.410 96 E N 2.085 122.214 120.200 -0.119 0.000 2.316 96 E HA 0.155 4.506 4.350 0.001 0.000 0.275 96 E C -1.020 175.437 176.600 -0.238 0.000 1.029 96 E CA -0.026 56.286 56.400 -0.147 0.000 0.871 96 E CB 1.014 30.658 29.700 -0.094 0.000 1.022 96 E HN 0.453 nan 8.360 nan 0.000 0.418 97 E N 3.385 123.420 120.200 -0.274 0.000 2.256 97 E HA 0.196 4.547 4.350 0.001 0.000 0.268 97 E C -1.281 175.246 176.600 -0.121 0.000 0.877 97 E CA -0.664 55.558 56.400 -0.297 0.000 0.757 97 E CB 0.962 30.471 29.700 -0.318 0.000 1.183 97 E HN 0.610 nan 8.360 nan 0.000 0.418 98 H N 1.336 120.432 119.070 0.044 0.000 2.615 98 H HA 0.170 4.727 4.556 0.001 0.000 0.363 98 H C 0.484 175.898 175.328 0.142 0.000 1.148 98 H CA -0.331 55.768 56.048 0.085 0.000 1.401 98 H CB 1.566 31.356 29.762 0.046 0.000 1.461 98 H HN 0.387 nan 8.280 nan 0.000 0.588 99 S N 0.384 116.236 115.700 0.253 0.000 2.517 99 S HA 0.015 4.486 4.470 0.001 0.000 0.228 99 S C 0.328 174.974 174.600 0.076 0.000 1.060 99 S CA 0.142 58.420 58.200 0.129 0.000 0.937 99 S CB 0.593 63.822 63.200 0.047 0.000 0.840 99 S HN 0.619 nan 8.310 nan 0.000 0.546 100 Q N -0.641 119.195 119.800 0.059 0.000 2.462 100 Q HA 0.520 4.861 4.340 0.001 0.000 0.285 100 Q C -1.975 174.022 176.000 -0.005 0.000 1.035 100 Q CA -0.680 55.138 55.803 0.024 0.000 0.799 100 Q CB 2.035 30.777 28.738 0.007 0.000 1.452 100 Q HN 0.430 nan 8.270 nan 0.000 0.404 101 c N 0.976 119.567 118.600 -0.015 0.000 2.667 101 c HA 0.832 5.403 4.570 0.001 0.000 0.323 101 c C -0.738 173.334 174.090 -0.031 0.000 1.214 101 c CA -0.674 55.630 56.329 -0.043 0.000 1.721 101 c CB 1.270 43.755 42.510 -0.043 0.000 2.275 101 c HN 0.966 nan 8.230 nan 0.000 0.491 102 E N -0.736 119.442 120.200 -0.037 0.000 2.429 102 E HA 0.612 4.963 4.350 0.001 0.000 0.276 102 E C -1.800 174.784 176.600 -0.027 0.000 0.953 102 E CA -0.612 55.772 56.400 -0.027 0.000 0.787 102 E CB 1.196 30.882 29.700 -0.024 0.000 1.307 102 E HN 0.610 nan 8.360 nan 0.000 0.458 103 c N 1.560 120.148 118.600 -0.021 0.000 2.255 103 c HA 0.548 5.119 4.570 0.001 0.000 0.326 103 c C -0.067 174.014 174.090 -0.016 0.000 1.258 103 c CA -0.522 55.797 56.329 -0.018 0.000 1.676 103 c CB -0.672 41.829 42.510 -0.016 0.000 2.314 103 c HN 0.514 nan 8.230 nan 0.000 0.509 104 R N 2.882 123.372 120.500 -0.016 0.000 2.778 104 R HA 0.516 4.856 4.340 0.001 0.000 0.277 104 R C -2.840 173.454 176.300 -0.010 0.000 0.977 104 R CA -1.636 54.456 56.100 -0.013 0.000 0.950 104 R CB 1.084 31.376 30.300 -0.015 0.000 1.165 104 R HN 0.374 nan 8.270 nan 0.000 0.474 105 P HA 0.042 nan 4.420 nan 0.000 0.269 105 P C -0.787 176.509 177.300 -0.006 0.000 1.209 105 P CA -0.018 63.079 63.100 -0.006 0.000 0.776 105 P CB 0.610 32.306 31.700 -0.005 0.000 0.876 106 K N 1.177 121.575 120.400 -0.004 0.000 2.090 106 K HA 0.577 4.898 4.320 0.001 0.000 0.249 106 K C 1.204 177.802 176.600 -0.002 0.000 0.995 106 K CA -0.547 55.737 56.287 -0.003 0.000 0.914 106 K CB 0.778 33.277 32.500 -0.002 0.000 1.057 106 K HN 0.239 nan 8.250 nan 0.000 0.462 107 K N 0.865 121.264 120.400 -0.002 0.000 2.380 107 K HA 0.221 4.541 4.320 0.001 0.000 0.200 107 K C 0.725 177.325 176.600 -0.001 0.000 1.201 107 K CA 1.324 57.610 56.287 -0.001 0.000 0.916 107 K CB 0.236 32.735 32.500 -0.002 0.000 1.187 107 K HN 0.675 nan 8.250 nan 0.000 0.498 108 K N 0.000 120.400 120.400 -0.000 0.000 2.780 108 K HA 0.000 4.321 4.320 0.001 0.000 0.191 108 K CA 0.000 nan 56.287 nan 0.000 0.838 108 K CB 0.000 nan 32.500 nan 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543