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 2ux9_1_F DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFALEET 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 K N -0.485 119.893 120.400 -0.036 0.000 2.469 3 K HA 0.392 4.714 4.320 0.004 0.000 0.274 3 K C -0.443 176.068 176.600 -0.150 0.000 0.983 3 K CA 0.126 56.331 56.287 -0.137 0.000 0.974 3 K CB 1.109 33.493 32.500 -0.194 0.000 0.913 3 K HN 0.227 nan 8.250 nan 0.000 0.493 4 V N 3.590 123.347 119.914 -0.260 0.000 2.555 4 V HA 0.320 4.442 4.120 0.004 0.000 0.302 4 V C -0.992 174.890 176.094 -0.353 0.000 1.038 4 V CA -0.893 61.309 62.300 -0.163 0.000 0.887 4 V CB 0.886 32.656 31.823 -0.088 0.000 0.991 4 V HN 0.553 nan 8.190 nan 0.000 0.434 5 Y N 2.414 122.698 120.300 -0.026 0.000 2.487 5 Y HA 0.714 5.265 4.550 0.002 0.000 0.337 5 Y C 0.122 175.898 175.900 -0.208 0.000 1.076 5 Y CA -0.901 57.154 58.100 -0.075 0.000 1.115 5 Y CB 1.835 40.386 38.460 0.152 0.000 1.235 5 Y HN 0.508 nan 8.280 nan 0.000 0.468 6 K N 1.946 122.105 120.400 -0.401 0.000 2.221 6 K HA 0.462 4.784 4.320 0.004 0.000 0.258 6 K C -1.622 174.699 176.600 -0.465 0.000 0.944 6 K CA -0.711 55.276 56.287 -0.500 0.000 0.823 6 K CB 1.038 33.069 32.500 -0.782 0.000 1.113 6 K HN 0.556 nan 8.250 nan 0.000 0.431 7 K N 2.565 122.856 120.400 -0.182 0.000 2.221 7 K HA 0.490 4.812 4.320 0.004 0.000 0.258 7 K C -0.975 175.625 176.600 -0.001 0.000 0.944 7 K CA -1.139 55.081 56.287 -0.110 0.000 0.823 7 K CB 1.784 34.253 32.500 -0.051 0.000 1.113 7 K HN 0.483 nan 8.250 nan 0.000 0.431 8 V N -0.971 118.978 119.914 0.059 0.000 2.769 8 V HA 0.470 4.592 4.120 0.004 0.000 0.312 8 V C -0.678 175.437 176.094 0.035 0.000 1.061 8 V CA -0.943 61.403 62.300 0.077 0.000 0.931 8 V CB 1.780 33.685 31.823 0.136 0.000 1.010 8 V HN 0.838 nan 8.190 nan 0.000 0.433 9 E N 3.089 123.307 120.200 0.029 0.000 2.109 9 E HA 0.659 5.011 4.350 0.004 0.000 0.278 9 E C -1.266 175.342 176.600 0.013 0.000 0.954 9 E CA -0.552 55.860 56.400 0.021 0.000 0.779 9 E CB 1.260 30.974 29.700 0.023 0.000 1.093 9 E HN 0.783 nan 8.360 nan 0.000 0.401 10 L N 3.215 124.440 121.223 0.004 0.000 2.303 10 L HA 0.623 4.965 4.340 0.004 0.000 0.266 10 L C -0.838 176.028 176.870 -0.007 0.000 1.011 10 L CA -1.384 53.451 54.840 -0.008 0.000 0.818 10 L CB 2.097 44.141 42.059 -0.025 0.000 1.326 10 L HN 0.306 nan 8.230 nan 0.000 0.435 11 V N 0.597 120.505 119.914 -0.010 0.000 2.409 11 V HA 0.519 4.641 4.120 0.004 0.000 0.290 11 V C 0.354 176.439 176.094 -0.015 0.000 1.017 11 V CA -0.555 61.741 62.300 -0.006 0.000 0.841 11 V CB 1.326 33.150 31.823 0.002 0.000 1.003 11 V HN 0.864 nan 8.190 nan 0.000 0.426 12 G N 2.749 111.535 108.800 -0.024 0.000 2.377 12 G HA2 0.656 4.618 3.960 0.004 0.000 0.299 12 G HA3 0.656 4.618 3.960 0.004 0.000 0.299 12 G C -0.068 174.829 174.900 -0.004 0.000 1.150 12 G CA -0.095 44.988 45.100 -0.029 0.000 0.847 12 G HN 0.784 nan 8.290 nan 0.000 0.501 13 T N -1.919 112.636 114.554 0.002 0.000 2.906 13 T HA 0.762 5.115 4.350 0.004 0.000 0.295 13 T C -0.529 174.192 174.700 0.034 0.000 1.061 13 T CA -0.804 61.312 62.100 0.028 0.000 1.000 13 T CB 2.125 71.005 68.868 0.020 0.000 1.103 13 T HN 1.027 nan 8.240 nan 0.000 0.486 14 S N 0.127 115.874 115.700 0.078 0.000 2.543 14 S HA 0.316 4.788 4.470 0.004 0.000 0.274 14 S C 0.188 174.881 174.600 0.156 0.000 1.149 14 S CA -0.643 57.607 58.200 0.083 0.000 0.866 14 S CB 1.736 64.969 63.200 0.056 0.000 1.111 14 S HN 0.826 nan 8.310 nan 0.000 0.457 15 E N 1.281 121.548 120.200 0.112 0.000 2.358 15 E HA -0.037 4.315 4.350 0.004 0.000 0.195 15 E C 0.868 177.599 176.600 0.219 0.000 1.010 15 E CA 0.532 57.009 56.400 0.129 0.000 0.856 15 E CB 0.178 29.913 29.700 0.057 0.000 0.795 15 E HN 0.499 nan 8.360 nan 0.000 0.504 16 E N 0.085 120.380 120.200 0.158 0.000 2.190 16 E HA 0.103 4.455 4.350 0.004 0.000 0.191 16 E C 1.030 177.638 176.600 0.012 0.000 0.978 16 E CA 0.647 57.101 56.400 0.090 0.000 0.839 16 E CB 0.686 30.401 29.700 0.026 0.000 0.787 16 E HN 0.209 nan 8.360 nan 0.000 0.473 17 G N -0.866 107.856 108.800 -0.130 0.000 2.324 17 G HA2 0.149 4.111 3.960 0.004 0.000 0.293 17 G HA3 0.149 4.111 3.960 0.004 0.000 0.293 17 G C 0.079 174.669 174.900 -0.517 0.000 1.297 17 G CA -0.562 44.178 45.100 -0.600 0.000 0.853 17 G HN 0.021 nan 8.290 nan 0.000 0.535 18 L N -0.252 120.656 121.223 -0.526 0.000 2.044 18 L HA 0.051 4.393 4.340 0.004 0.000 0.205 18 L C 2.810 179.593 176.870 -0.145 0.000 1.075 18 L CA 1.582 56.260 54.840 -0.270 0.000 0.747 18 L CB -0.345 41.594 42.059 -0.200 0.000 0.903 18 L HN 0.649 nan 8.230 nan 0.000 0.435 19 E N 0.556 120.676 120.200 -0.133 0.000 2.077 19 E HA -0.201 4.151 4.350 0.004 0.000 0.193 19 E C 2.268 178.813 176.600 -0.093 0.000 0.989 19 E CA 1.423 57.769 56.400 -0.091 0.000 0.800 19 E CB -0.353 29.307 29.700 -0.067 0.000 0.746 19 E HN 0.440 nan 8.360 nan 0.000 0.452 20 A N 0.929 123.695 122.820 -0.091 0.000 1.933 20 A HA -0.109 4.213 4.320 0.004 0.000 0.218 20 A C 2.352 179.901 177.584 -0.058 0.000 1.175 20 A CA 1.835 53.833 52.037 -0.065 0.000 0.628 20 A CB -0.807 18.165 19.000 -0.046 0.000 0.814 20 A HN 0.291 nan 8.150 nan 0.000 0.444 21 A N -0.058 122.730 122.820 -0.054 0.000 1.898 21 A HA -0.061 4.261 4.320 0.004 0.000 0.216 21 A C 2.113 179.652 177.584 -0.076 0.000 1.181 21 A CA 1.471 53.489 52.037 -0.032 0.000 0.620 21 A CB -0.578 18.429 19.000 0.012 0.000 0.819 21 A HN 0.490 nan 8.150 nan 0.000 0.442 22 I N -0.483 120.017 120.570 -0.117 0.000 2.179 22 I HA -0.284 3.888 4.170 0.004 0.000 0.242 22 I C 2.705 178.692 176.117 -0.217 0.000 1.088 22 I CA 1.255 62.429 61.300 -0.210 0.000 1.357 22 I CB -0.336 37.490 38.000 -0.290 0.000 1.051 22 I HN 0.346 nan 8.210 nan 0.000 0.409 23 Q N 0.494 120.198 119.800 -0.159 0.000 2.170 23 Q HA -0.174 4.169 4.340 0.004 0.000 0.203 23 Q C 2.442 178.382 176.000 -0.099 0.000 0.976 23 Q CA 1.749 57.476 55.803 -0.126 0.000 0.858 23 Q CB -0.367 28.320 28.738 -0.085 0.000 0.907 23 Q HN 0.593 nan 8.270 nan 0.000 0.433 24 A N 1.069 123.840 122.820 -0.082 0.000 1.902 24 A HA -0.077 4.245 4.320 0.004 0.000 0.217 24 A C 2.350 179.891 177.584 -0.071 0.000 1.181 24 A CA 1.794 53.794 52.037 -0.062 0.000 0.623 24 A CB -0.632 18.343 19.000 -0.042 0.000 0.818 24 A HN 0.367 nan 8.150 nan 0.000 0.443 25 A N -0.177 122.590 122.820 -0.089 0.000 1.902 25 A HA -0.049 4.273 4.320 0.004 0.000 0.217 25 A C 2.152 179.674 177.584 -0.103 0.000 1.181 25 A CA 1.535 53.518 52.037 -0.091 0.000 0.623 25 A CB -0.607 18.331 19.000 -0.103 0.000 0.818 25 A HN 0.477 nan 8.150 nan 0.000 0.443 26 L N -0.998 120.147 121.223 -0.131 0.000 2.156 26 L HA -0.129 4.213 4.340 0.004 0.000 0.208 26 L C 3.042 179.859 176.870 -0.088 0.000 1.095 26 L CA 0.859 55.628 54.840 -0.119 0.000 0.770 26 L CB -0.586 41.384 42.059 -0.147 0.000 0.914 26 L HN 0.442 nan 8.230 nan 0.000 0.439 27 A N 0.348 123.120 122.820 -0.079 0.000 1.898 27 A HA -0.228 4.094 4.320 0.004 0.000 0.216 27 A C 2.374 179.920 177.584 -0.063 0.000 1.181 27 A CA 1.644 53.643 52.037 -0.063 0.000 0.620 27 A CB -0.411 18.557 19.000 -0.053 0.000 0.819 27 A HN 0.264 nan 8.150 nan 0.000 0.442 28 R N 0.345 120.806 120.500 -0.064 0.000 2.075 28 R HA 0.032 4.374 4.340 0.004 0.000 0.232 28 R C 2.105 178.359 176.300 -0.077 0.000 1.126 28 R CA 1.877 57.940 56.100 -0.062 0.000 0.963 28 R CB -1.026 29.241 30.300 -0.054 0.000 0.858 28 R HN 0.371 nan 8.270 nan 0.000 0.435 29 A N 1.424 124.191 122.820 -0.089 0.000 1.902 29 A HA -0.197 4.125 4.320 0.004 0.000 0.217 29 A C 2.074 179.578 177.584 -0.133 0.000 1.181 29 A CA 1.781 53.748 52.037 -0.117 0.000 0.623 29 A CB -0.598 18.332 19.000 -0.117 0.000 0.818 29 A HN 0.558 nan 8.150 nan 0.000 0.443 30 R N -0.258 120.179 120.500 -0.106 0.000 2.280 30 R HA 0.044 4.386 4.340 0.004 0.000 0.207 30 R C 1.512 177.755 176.300 -0.095 0.000 1.043 30 R CA 1.205 57.242 56.100 -0.103 0.000 1.006 30 R CB -0.277 29.976 30.300 -0.077 0.000 0.885 30 R HN 0.393 nan 8.270 nan 0.000 0.467 31 K N 0.683 121.032 120.400 -0.085 0.000 2.147 31 K HA -0.071 4.251 4.320 0.004 0.000 0.205 31 K C 1.254 177.805 176.600 -0.082 0.000 1.049 31 K CA 1.933 58.176 56.287 -0.073 0.000 0.936 31 K CB 0.157 32.621 32.500 -0.060 0.000 0.722 31 K HN 0.505 nan 8.250 nan 0.000 0.446 32 T N -2.924 111.567 114.554 -0.106 0.000 2.986 32 T HA 0.269 4.622 4.350 0.004 0.000 0.264 32 T C 0.511 175.113 174.700 -0.163 0.000 0.964 32 T CA -0.412 61.621 62.100 -0.112 0.000 0.895 32 T CB 0.225 69.035 68.868 -0.096 0.000 1.163 32 T HN -0.123 nan 8.240 nan 0.000 0.517 33 L N 1.732 122.819 121.223 -0.226 0.000 2.334 33 L HA 0.674 5.016 4.340 0.004 0.000 0.276 33 L C -0.100 176.604 176.870 -0.277 0.000 1.014 33 L CA -1.177 53.447 54.840 -0.360 0.000 0.815 33 L CB 2.039 43.730 42.059 -0.614 0.000 1.268 33 L HN -0.007 nan 8.230 nan 0.000 0.428 34 R N 1.171 121.525 120.500 -0.242 0.000 2.787 34 R HA 0.477 4.819 4.340 0.004 0.000 0.271 34 R C -0.562 175.673 176.300 -0.110 0.000 0.993 34 R CA -0.962 54.982 56.100 -0.260 0.000 0.993 34 R CB 1.125 31.231 30.300 -0.324 0.000 1.155 34 R HN 0.642 nan 8.270 nan 0.000 0.486 35 H N -0.031 119.079 119.070 0.067 0.000 2.839 35 H HA -0.156 4.402 4.556 0.003 0.000 0.298 35 H C -0.560 174.895 175.328 0.212 0.000 1.224 35 H CA 0.278 56.412 56.048 0.144 0.000 1.144 35 H CB -1.722 28.139 29.762 0.165 0.000 1.372 35 H HN 0.431 nan 8.280 nan 0.000 0.408 36 L N 1.181 122.508 121.223 0.173 0.000 2.462 36 L HA 0.005 4.347 4.340 0.004 0.000 0.272 36 L C 1.242 178.246 176.870 0.222 0.000 1.166 36 L CA 0.522 55.468 54.840 0.176 0.000 0.880 36 L CB 0.479 42.570 42.059 0.053 0.000 1.142 36 L HN 0.144 nan 8.230 nan 0.000 0.473 37 D N 1.556 122.121 120.400 0.275 0.000 2.929 37 D HA 0.103 4.745 4.640 0.004 0.000 0.291 37 D C -0.293 176.257 176.300 0.418 0.000 1.086 37 D CA 0.506 54.730 54.000 0.372 0.000 0.971 37 D CB 0.518 41.652 40.800 0.557 0.000 1.275 37 D HN 0.536 nan 8.370 nan 0.000 0.469 38 W N 0.963 122.337 121.300 0.123 0.000 3.075 38 W HA 0.599 5.260 4.660 0.002 0.000 0.334 38 W C -1.720 174.895 176.519 0.160 0.000 1.243 38 W CA -1.383 55.997 57.345 0.058 0.000 1.170 38 W CB 0.435 29.854 29.460 -0.067 0.000 1.452 38 W HN -0.159 nan 8.180 nan 0.000 0.572 39 F N -0.095 119.890 119.950 0.058 0.000 2.620 39 F HA 0.838 5.367 4.527 0.003 0.000 0.320 39 F C -1.081 174.795 175.800 0.126 0.000 1.069 39 F CA -1.642 56.324 58.000 -0.057 0.000 0.953 39 F CB 2.098 41.078 39.000 -0.033 0.000 1.322 39 F HN 0.472 nan 8.300 nan 0.000 0.479 40 E N 1.530 121.877 120.200 0.245 0.000 2.260 40 E HA 0.453 4.805 4.350 0.004 0.000 0.266 40 E C -1.521 175.213 176.600 0.223 0.000 0.887 40 E CA -1.075 55.437 56.400 0.187 0.000 0.777 40 E CB 2.747 32.552 29.700 0.176 0.000 1.205 40 E HN 0.527 nan 8.360 nan 0.000 0.414 41 V N 4.443 124.491 119.914 0.224 0.000 2.508 41 V HA 0.016 4.138 4.120 0.004 0.000 0.281 41 V C 0.951 177.109 176.094 0.107 0.000 1.041 41 V CA 0.051 62.454 62.300 0.171 0.000 1.016 41 V CB 0.825 32.747 31.823 0.165 0.000 0.984 41 V HN 0.647 nan 8.190 nan 0.000 0.478 42 K N 2.892 123.343 120.400 0.085 0.000 2.244 42 K HA 0.329 4.651 4.320 0.004 0.000 0.200 42 K C 0.399 177.031 176.600 0.053 0.000 1.052 42 K CA 0.606 56.931 56.287 0.063 0.000 0.980 42 K CB 0.601 33.134 32.500 0.055 0.000 0.838 42 K HN 0.724 nan 8.250 nan 0.000 0.481 43 E N -0.011 120.220 120.200 0.052 0.000 2.372 43 E HA 0.407 4.760 4.350 0.004 0.000 0.279 43 E C -1.083 175.548 176.600 0.051 0.000 0.946 43 E CA -0.438 55.989 56.400 0.046 0.000 0.769 43 E CB 2.565 32.288 29.700 0.037 0.000 1.230 43 E HN -0.092 nan 8.360 nan 0.000 0.442 44 I N 2.336 122.937 120.570 0.052 0.000 2.406 44 I HA 0.488 4.660 4.170 0.004 0.000 0.290 44 I C -0.111 176.042 176.117 0.059 0.000 0.999 44 I CA -0.412 60.926 61.300 0.064 0.000 1.124 44 I CB 1.319 39.363 38.000 0.074 0.000 1.289 44 I HN 0.294 nan 8.210 nan 0.000 0.441 45 R N 3.398 123.933 120.500 0.059 0.000 2.947 45 R HA 0.928 5.270 4.340 0.004 0.000 0.253 45 R C -0.591 175.727 176.300 0.030 0.000 1.208 45 R CA -1.203 54.919 56.100 0.037 0.000 1.012 45 R CB 2.215 32.529 30.300 0.023 0.000 1.267 45 R HN 0.757 nan 8.270 nan 0.000 0.473 46 G N -0.303 108.491 108.800 -0.011 0.000 2.356 46 G HA2 0.354 4.316 3.960 0.004 0.000 0.294 46 G HA3 0.354 4.316 3.960 0.004 0.000 0.294 46 G C -1.286 173.571 174.900 -0.072 0.000 1.423 46 G CA -0.594 44.472 45.100 -0.057 0.000 0.806 46 G HN 0.589 nan 8.290 nan 0.000 0.527 47 T N -1.750 112.745 114.554 -0.098 0.000 2.952 47 T HA 0.800 5.153 4.350 0.004 0.000 0.286 47 T C -0.159 174.477 174.700 -0.107 0.000 1.024 47 T CA -0.701 61.350 62.100 -0.081 0.000 1.029 47 T CB 1.704 70.535 68.868 -0.062 0.000 1.094 47 T HN 0.564 nan 8.240 nan 0.000 0.515 48 I N 0.769 121.293 120.570 -0.077 0.000 2.509 48 I HA 0.663 4.835 4.170 0.004 0.000 0.293 48 I C 0.666 176.750 176.117 -0.056 0.000 1.020 48 I CA -0.901 60.355 61.300 -0.074 0.000 1.088 48 I CB 2.092 40.058 38.000 -0.056 0.000 1.267 48 I HN 0.976 nan 8.210 nan 0.000 0.430 49 G N 3.000 111.767 108.800 -0.055 0.000 3.251 49 G HA2 0.308 4.270 3.960 0.004 0.000 0.248 49 G HA3 0.308 4.270 3.960 0.004 0.000 0.248 49 G C 0.290 175.172 174.900 -0.031 0.000 1.320 49 G CA -0.159 44.918 45.100 -0.039 0.000 0.982 49 G HN 0.506 nan 8.290 nan 0.000 0.575 50 E N -0.247 119.938 120.200 -0.024 0.000 2.204 50 E HA -0.076 4.276 4.350 0.004 0.000 0.195 50 E C 1.932 178.522 176.600 -0.017 0.000 0.990 50 E CA 1.188 57.577 56.400 -0.018 0.000 0.821 50 E CB -0.006 29.686 29.700 -0.013 0.000 0.750 50 E HN 0.397 nan 8.360 nan 0.000 0.477 51 A N 0.026 122.834 122.820 -0.019 0.000 2.574 51 A HA 0.533 4.856 4.320 0.004 0.000 0.283 51 A C 0.982 178.553 177.584 -0.021 0.000 1.270 51 A CA 0.633 52.661 52.037 -0.015 0.000 0.945 51 A CB 0.076 19.070 19.000 -0.010 0.000 1.127 51 A HN 0.230 nan 8.150 nan 0.000 0.522 52 G N -0.945 107.836 108.800 -0.032 0.000 2.601 52 G HA2 -0.109 3.853 3.960 0.004 0.000 0.224 52 G HA3 -0.109 3.853 3.960 0.004 0.000 0.224 52 G C -0.076 174.773 174.900 -0.085 0.000 1.171 52 G CA -0.375 44.699 45.100 -0.044 0.000 1.009 52 G HN 0.860 nan 8.290 nan 0.000 0.589 53 V N 2.280 122.116 119.914 -0.130 0.000 2.557 53 V HA 0.303 4.425 4.120 0.004 0.000 0.301 53 V C 1.608 177.579 176.094 -0.206 0.000 1.026 53 V CA 1.815 63.956 62.300 -0.265 0.000 1.137 53 V CB 1.162 32.639 31.823 -0.578 0.000 0.917 53 V HN 0.992 nan 8.190 nan 0.000 0.484 54 K N 4.123 124.411 120.400 -0.186 0.000 2.102 54 K HA 0.140 4.462 4.320 0.004 0.000 0.208 54 K C 0.546 177.067 176.600 -0.132 0.000 1.027 54 K CA 1.128 57.343 56.287 -0.120 0.000 0.958 54 K CB 0.339 32.791 32.500 -0.080 0.000 0.819 54 K HN 0.680 nan 8.250 nan 0.000 0.453 55 E N 0.369 120.477 120.200 -0.153 0.000 2.210 55 E HA 0.157 4.509 4.350 0.004 0.000 0.266 55 E C -1.095 175.398 176.600 -0.178 0.000 0.883 55 E CA -0.737 55.601 56.400 -0.105 0.000 0.761 55 E CB 1.268 30.946 29.700 -0.036 0.000 1.156 55 E HN 0.139 nan 8.360 nan 0.000 0.412 56 Y N 1.183 121.478 120.300 -0.008 0.000 2.319 56 Y HA 0.145 4.697 4.550 0.003 0.000 0.328 56 Y C 0.694 176.588 175.900 -0.010 0.000 1.133 56 Y CA 0.101 58.197 58.100 -0.007 0.000 1.265 56 Y CB 0.886 39.342 38.460 -0.007 0.000 1.218 56 Y HN 0.175 nan 8.280 nan 0.000 0.508 57 Q N 2.466 122.344 119.800 0.131 0.000 2.303 57 Q HA 0.531 4.873 4.340 0.004 0.000 0.267 57 Q C -1.535 174.504 176.000 0.065 0.000 1.011 57 Q CA -0.742 55.102 55.803 0.069 0.000 0.740 57 Q CB 2.393 31.151 28.738 0.033 0.000 1.250 57 Q HN 0.409 nan 8.270 nan 0.000 0.458 58 V N 3.193 123.134 119.914 0.044 0.000 2.357 58 V HA 0.308 4.430 4.120 0.004 0.000 0.284 58 V C -0.130 175.976 176.094 0.019 0.000 1.018 58 V CA -0.766 61.554 62.300 0.033 0.000 0.841 58 V CB 1.628 33.459 31.823 0.013 0.000 0.991 58 V HN 0.520 nan 8.190 nan 0.000 0.437 59 V N 7.393 127.325 119.914 0.030 0.000 2.432 59 V HA 0.519 4.641 4.120 0.004 0.000 0.271 59 V C -0.061 176.058 176.094 0.041 0.000 1.046 59 V CA -0.235 62.082 62.300 0.028 0.000 0.945 59 V CB 0.970 32.811 31.823 0.031 0.000 0.992 59 V HN 0.772 nan 8.190 nan 0.000 0.471 60 L N 1.935 123.178 121.223 0.034 0.000 2.424 60 L HA 0.802 5.144 4.340 0.004 0.000 0.258 60 L C -0.713 176.186 176.870 0.048 0.000 0.995 60 L CA -0.868 54.010 54.840 0.064 0.000 0.821 60 L CB 2.518 44.621 42.059 0.074 0.000 1.383 60 L HN 0.409 nan 8.230 nan 0.000 0.410 61 E N 1.405 121.643 120.200 0.063 0.000 2.231 61 E HA 0.594 4.946 4.350 0.004 0.000 0.277 61 E C -1.197 175.381 176.600 -0.037 0.000 0.999 61 E CA -0.855 55.554 56.400 0.015 0.000 0.827 61 E CB 2.727 32.441 29.700 0.023 0.000 1.101 61 E HN 0.441 nan 8.360 nan 0.000 0.393 62 V N 2.022 121.879 119.914 -0.095 0.000 2.487 62 V HA 0.511 4.633 4.120 0.004 0.000 0.298 62 V C 0.255 176.156 176.094 -0.323 0.000 1.028 62 V CA -0.790 61.410 62.300 -0.167 0.000 0.860 62 V CB 1.833 33.633 31.823 -0.039 0.000 0.991 62 V HN 0.771 nan 8.190 nan 0.000 0.427 63 G N 4.060 112.346 108.800 -0.856 0.000 2.356 63 G HA2 0.758 4.721 3.960 0.004 0.000 0.322 63 G HA3 0.758 4.721 3.960 0.004 0.000 0.322 63 G C -1.084 173.611 174.900 -0.343 0.000 1.125 63 G CA -0.399 44.014 45.100 -1.145 0.000 0.885 63 G HN 0.730 nan 8.290 nan 0.000 0.467 64 F N 0.685 120.578 119.950 -0.095 0.000 2.588 64 F HA 0.811 5.341 4.527 0.004 0.000 0.310 64 F C 0.015 175.980 175.800 0.276 0.000 1.082 64 F CA -1.865 56.220 58.000 0.141 0.000 0.929 64 F CB 1.542 40.584 39.000 0.070 0.000 1.254 64 F HN 0.665 nan 8.300 nan 0.000 0.455 65 A N 4.067 127.116 122.820 0.382 0.000 2.409 65 A HA 0.544 4.866 4.320 0.004 0.000 0.262 65 A C -0.373 177.196 177.584 -0.025 0.000 1.113 65 A CA -0.578 51.421 52.037 -0.063 0.000 0.790 65 A CB 0.066 19.006 19.000 -0.100 0.000 1.046 65 A HN 0.855 nan 8.150 nan 0.000 0.496 66 L N 2.861 123.970 121.223 -0.190 0.000 2.367 66 L HA 0.128 4.471 4.340 0.004 0.000 0.275 66 L C 0.720 177.536 176.870 -0.090 0.000 1.129 66 L CA -0.092 54.709 54.840 -0.064 0.000 0.839 66 L CB 0.455 42.450 42.059 -0.106 0.000 1.133 66 L HN 0.757 nan 8.230 nan 0.000 0.453 67 E N 2.780 122.974 120.200 -0.010 0.000 2.415 67 E HA 0.066 4.419 4.350 0.004 0.000 0.262 67 E C -0.658 175.915 176.600 -0.044 0.000 1.038 67 E CA 0.094 56.464 56.400 -0.050 0.000 0.921 67 E CB 0.628 30.352 29.700 0.040 0.000 0.950 67 E HN 0.491 nan 8.360 nan 0.000 0.438 68 E N 1.298 121.463 120.200 -0.057 0.000 2.158 68 E HA 0.266 4.618 4.350 0.004 0.000 0.271 68 E C -0.576 176.010 176.600 -0.023 0.000 0.911 68 E CA -0.454 55.919 56.400 -0.044 0.000 0.767 68 E CB 1.746 31.411 29.700 -0.059 0.000 1.120 68 E HN 0.527 nan 8.360 nan 0.000 0.405 69 T N 0.000 114.546 114.554 -0.014 0.000 0.000 69 T HA 0.000 4.352 4.350 0.004 0.000 0.000 69 T CA 0.000 62.096 62.100 -0.006 0.000 0.000 69 T CB 0.000 68.869 68.868 0.001 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000