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 2v18_1_J DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.876 174.900 -0.041 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 K N 0.495 120.867 120.400 -0.047 0.000 2.237 3 K HA 0.626 4.946 4.320 0.000 0.000 0.270 3 K C -0.981 175.536 176.600 -0.139 0.000 1.015 3 K CA -0.208 55.993 56.287 -0.143 0.000 0.949 3 K CB 2.451 34.841 32.500 -0.183 0.000 0.976 3 K HN 0.127 nan 8.250 nan 0.000 0.472 4 V N 2.950 122.711 119.914 -0.255 0.000 2.588 4 V HA 0.308 4.428 4.120 0.000 0.000 0.304 4 V C -1.241 174.651 176.094 -0.338 0.000 1.042 4 V CA -0.979 61.224 62.300 -0.161 0.000 0.877 4 V CB 0.905 32.679 31.823 -0.082 0.000 0.996 4 V HN 0.575 nan 8.190 nan 0.000 0.425 5 Y N 2.251 122.538 120.300 -0.023 0.000 2.457 5 Y HA 0.649 5.199 4.550 0.000 0.000 0.333 5 Y C 0.212 175.985 175.900 -0.212 0.000 1.119 5 Y CA -0.837 57.214 58.100 -0.081 0.000 1.143 5 Y CB 1.618 40.159 38.460 0.135 0.000 1.230 5 Y HN 0.481 nan 8.280 nan 0.000 0.469 6 K N 1.860 122.018 120.400 -0.403 0.000 2.259 6 K HA 0.507 4.827 4.320 0.000 0.000 0.252 6 K C -1.398 174.906 176.600 -0.493 0.000 0.936 6 K CA -0.829 55.173 56.287 -0.476 0.000 0.810 6 K CB 1.105 33.229 32.500 -0.628 0.000 1.143 6 K HN 0.645 nan 8.250 nan 0.000 0.427 7 K N 2.041 122.325 120.400 -0.193 0.000 2.221 7 K HA 0.453 4.773 4.320 0.000 0.000 0.258 7 K C -1.335 175.269 176.600 0.007 0.000 0.944 7 K CA -0.870 55.350 56.287 -0.112 0.000 0.823 7 K CB 2.224 34.695 32.500 -0.048 0.000 1.113 7 K HN 0.199 nan 8.250 nan 0.000 0.431 8 V N 2.293 122.250 119.914 0.071 0.000 2.588 8 V HA 0.188 4.308 4.120 0.000 0.000 0.304 8 V C -0.766 175.355 176.094 0.045 0.000 1.042 8 V CA -0.761 61.597 62.300 0.096 0.000 0.877 8 V CB 1.842 33.772 31.823 0.178 0.000 0.996 8 V HN 0.749 nan 8.190 nan 0.000 0.425 9 E N 4.942 125.163 120.200 0.035 0.000 2.081 9 E HA 0.561 4.911 4.350 0.000 0.000 0.281 9 E C -1.329 175.281 176.600 0.015 0.000 0.986 9 E CA -0.310 56.105 56.400 0.024 0.000 0.796 9 E CB 0.786 30.502 29.700 0.026 0.000 1.085 9 E HN 0.531 nan 8.360 nan 0.000 0.398 10 L N 3.253 124.480 121.223 0.006 0.000 2.319 10 L HA 0.589 4.929 4.340 0.000 0.000 0.267 10 L C -0.756 176.112 176.870 -0.004 0.000 1.011 10 L CA -1.332 53.504 54.840 -0.006 0.000 0.818 10 L CB 2.070 44.114 42.059 -0.025 0.000 1.316 10 L HN 0.279 nan 8.230 nan 0.000 0.432 11 V N 0.767 120.677 119.914 -0.007 0.000 2.349 11 V HA 0.465 4.585 4.120 0.000 0.000 0.284 11 V C 0.403 176.490 176.094 -0.011 0.000 1.014 11 V CA -0.573 61.726 62.300 -0.002 0.000 0.826 11 V CB 1.272 33.098 31.823 0.005 0.000 1.009 11 V HN 0.863 nan 8.190 nan 0.000 0.431 12 G N 2.891 111.680 108.800 -0.018 0.000 2.372 12 G HA2 0.592 4.552 3.960 0.000 0.000 0.283 12 G HA3 0.592 4.552 3.960 0.000 0.000 0.283 12 G C 0.051 174.951 174.900 -0.000 0.000 1.177 12 G CA -0.017 45.068 45.100 -0.025 0.000 0.842 12 G HN 0.754 nan 8.290 nan 0.000 0.503 13 T N -1.489 113.068 114.554 0.005 0.000 2.907 13 T HA 0.767 5.117 4.350 0.000 0.000 0.292 13 T C -0.437 174.284 174.700 0.035 0.000 1.043 13 T CA -0.813 61.305 62.100 0.030 0.000 1.003 13 T CB 2.150 71.030 68.868 0.020 0.000 1.084 13 T HN 0.980 nan 8.240 nan 0.000 0.483 14 S N 0.222 115.968 115.700 0.077 0.000 2.543 14 S HA 0.323 4.793 4.470 0.000 0.000 0.274 14 S C -0.027 174.663 174.600 0.149 0.000 1.149 14 S CA -0.662 57.588 58.200 0.082 0.000 0.866 14 S CB 1.729 64.964 63.200 0.058 0.000 1.111 14 S HN 0.824 nan 8.310 nan 0.000 0.457 15 E N 1.315 121.579 120.200 0.108 0.000 2.442 15 E HA 0.027 4.377 4.350 0.000 0.000 0.195 15 E C 0.773 177.482 176.600 0.182 0.000 1.030 15 E CA 0.214 56.686 56.400 0.119 0.000 0.869 15 E CB 0.243 29.973 29.700 0.051 0.000 0.857 15 E HN 0.525 nan 8.360 nan 0.000 0.505 16 E N 0.384 120.669 120.200 0.141 0.000 2.102 16 E HA 0.104 4.454 4.350 0.000 0.000 0.190 16 E C 1.114 177.742 176.600 0.047 0.000 0.971 16 E CA 0.667 57.120 56.400 0.089 0.000 0.821 16 E CB 0.480 30.197 29.700 0.028 0.000 0.777 16 E HN 0.186 nan 8.360 nan 0.000 0.460 17 G N -0.841 107.916 108.800 -0.072 0.000 2.342 17 G HA2 0.266 4.226 3.960 0.000 0.000 0.297 17 G HA3 0.266 4.226 3.960 0.000 0.000 0.297 17 G C 0.110 174.693 174.900 -0.528 0.000 1.313 17 G CA -0.616 44.181 45.100 -0.505 0.000 0.830 17 G HN 0.019 nan 8.290 nan 0.000 0.506 18 L N -0.317 120.545 121.223 -0.602 0.000 2.005 18 L HA 0.019 4.359 4.340 0.000 0.000 0.207 18 L C 2.826 179.601 176.870 -0.158 0.000 1.072 18 L CA 1.618 56.271 54.840 -0.311 0.000 0.744 18 L CB -0.342 41.578 42.059 -0.231 0.000 0.895 18 L HN 0.665 nan 8.230 nan 0.000 0.433 19 E N 0.330 120.447 120.200 -0.140 0.000 2.085 19 E HA -0.234 4.116 4.350 0.000 0.000 0.194 19 E C 2.226 178.772 176.600 -0.091 0.000 0.994 19 E CA 1.507 57.853 56.400 -0.091 0.000 0.801 19 E CB -0.279 29.380 29.700 -0.068 0.000 0.743 19 E HN 0.469 nan 8.360 nan 0.000 0.453 20 A N 0.682 123.447 122.820 -0.091 0.000 1.969 20 A HA -0.054 4.266 4.320 0.000 0.000 0.218 20 A C 2.313 179.864 177.584 -0.055 0.000 1.169 20 A CA 1.630 53.629 52.037 -0.063 0.000 0.635 20 A CB -0.658 18.315 19.000 -0.045 0.000 0.810 20 A HN 0.296 nan 8.150 nan 0.000 0.445 21 A N 0.092 122.881 122.820 -0.052 0.000 1.873 21 A HA -0.051 4.269 4.320 0.000 0.000 0.215 21 A C 2.100 179.644 177.584 -0.067 0.000 1.186 21 A CA 1.456 53.476 52.037 -0.027 0.000 0.616 21 A CB -0.579 18.430 19.000 0.016 0.000 0.823 21 A HN 0.476 nan 8.150 nan 0.000 0.442 22 I N -0.454 120.054 120.570 -0.104 0.000 2.179 22 I HA -0.285 3.885 4.170 0.000 0.000 0.242 22 I C 2.701 178.692 176.117 -0.210 0.000 1.088 22 I CA 1.280 62.467 61.300 -0.189 0.000 1.357 22 I CB -0.350 37.501 38.000 -0.249 0.000 1.051 22 I HN 0.347 nan 8.210 nan 0.000 0.409 23 Q N 0.508 120.213 119.800 -0.158 0.000 2.170 23 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 23 Q C 2.444 178.383 176.000 -0.102 0.000 0.976 23 Q CA 1.667 57.392 55.803 -0.130 0.000 0.858 23 Q CB -0.329 28.356 28.738 -0.089 0.000 0.907 23 Q HN 0.592 nan 8.270 nan 0.000 0.433 24 A N 1.171 123.941 122.820 -0.083 0.000 1.877 24 A HA -0.103 4.217 4.320 0.000 0.000 0.216 24 A C 2.355 179.896 177.584 -0.072 0.000 1.186 24 A CA 1.873 53.872 52.037 -0.063 0.000 0.620 24 A CB -0.680 18.294 19.000 -0.042 0.000 0.822 24 A HN 0.371 nan 8.150 nan 0.000 0.443 25 A N -0.209 122.558 122.820 -0.088 0.000 1.877 25 A HA -0.056 4.264 4.320 0.000 0.000 0.216 25 A C 2.168 179.687 177.584 -0.108 0.000 1.186 25 A CA 1.563 53.545 52.037 -0.091 0.000 0.620 25 A CB -0.653 18.288 19.000 -0.098 0.000 0.822 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 L N -0.929 120.210 121.223 -0.141 0.000 2.141 26 L HA -0.143 4.197 4.340 0.000 0.000 0.209 26 L C 3.030 179.841 176.870 -0.099 0.000 1.094 26 L CA 0.877 55.636 54.840 -0.135 0.000 0.763 26 L CB -0.572 41.380 42.059 -0.177 0.000 0.908 26 L HN 0.448 nan 8.230 nan 0.000 0.437 27 A N 0.276 123.044 122.820 -0.088 0.000 1.930 27 A HA -0.224 4.096 4.320 0.000 0.000 0.217 27 A C 2.370 179.913 177.584 -0.069 0.000 1.175 27 A CA 1.647 53.643 52.037 -0.069 0.000 0.627 27 A CB -0.383 18.582 19.000 -0.058 0.000 0.815 27 A HN 0.276 nan 8.150 nan 0.000 0.443 28 R N 0.174 120.631 120.500 -0.071 0.000 2.073 28 R HA 0.105 4.445 4.340 0.000 0.000 0.229 28 R C 2.135 178.382 176.300 -0.087 0.000 1.120 28 R CA 1.756 57.814 56.100 -0.070 0.000 0.967 28 R CB -0.951 29.312 30.300 -0.061 0.000 0.862 28 R HN 0.341 nan 8.270 nan 0.000 0.436 29 A N 0.724 123.484 122.820 -0.101 0.000 1.908 29 A HA -0.190 4.130 4.320 0.000 0.000 0.218 29 A C 2.255 179.750 177.584 -0.149 0.000 1.181 29 A CA 1.726 53.681 52.037 -0.136 0.000 0.627 29 A CB -0.625 18.293 19.000 -0.136 0.000 0.818 29 A HN 0.414 nan 8.150 nan 0.000 0.445 30 R N -0.127 120.304 120.500 -0.115 0.000 2.152 30 R HA -0.101 4.239 4.340 0.000 0.000 0.232 30 R C 1.904 178.143 176.300 -0.103 0.000 1.117 30 R CA 1.556 57.592 56.100 -0.106 0.000 0.981 30 R CB -0.195 30.059 30.300 -0.076 0.000 0.870 30 R HN 0.522 nan 8.270 nan 0.000 0.451 31 K N -1.318 119.027 120.400 -0.092 0.000 2.209 31 K HA -0.076 4.244 4.320 0.000 0.000 0.204 31 K C 1.348 177.893 176.600 -0.091 0.000 1.048 31 K CA 1.596 57.835 56.287 -0.080 0.000 0.940 31 K CB 0.170 32.630 32.500 -0.066 0.000 0.729 31 K HN 0.118 nan 8.250 nan 0.000 0.451 32 T N -0.239 114.244 114.554 -0.118 0.000 2.989 32 T HA 0.246 4.596 4.350 0.000 0.000 0.250 32 T C 0.078 174.672 174.700 -0.178 0.000 0.981 32 T CA -0.148 61.876 62.100 -0.127 0.000 0.980 32 T CB 0.546 69.343 68.868 -0.117 0.000 1.133 32 T HN -0.091 nan 8.240 nan 0.000 0.489 33 L N 1.997 123.071 121.223 -0.249 0.000 2.331 33 L HA 0.625 4.966 4.340 0.000 0.000 0.275 33 L C -0.047 176.646 176.870 -0.295 0.000 1.022 33 L CA -0.963 53.650 54.840 -0.379 0.000 0.812 33 L CB 1.783 43.431 42.059 -0.685 0.000 1.257 33 L HN -0.089 nan 8.230 nan 0.000 0.435 34 R N 0.673 121.009 120.500 -0.273 0.000 2.787 34 R HA 0.448 4.788 4.340 0.000 0.000 0.271 34 R C -0.612 175.572 176.300 -0.194 0.000 0.993 34 R CA -0.934 54.968 56.100 -0.329 0.000 0.993 34 R CB 1.127 31.143 30.300 -0.473 0.000 1.155 34 R HN 0.657 nan 8.270 nan 0.000 0.486 35 H N -0.003 119.117 119.070 0.083 0.000 2.839 35 H HA -0.158 4.398 4.556 0.000 0.000 0.298 35 H C -0.554 174.911 175.328 0.228 0.000 1.224 35 H CA 0.283 56.424 56.048 0.155 0.000 1.144 35 H CB -1.869 27.996 29.762 0.171 0.000 1.372 35 H HN 0.427 nan 8.280 nan 0.000 0.408 36 L N 1.243 122.581 121.223 0.191 0.000 2.534 36 L HA -0.010 4.330 4.340 0.000 0.000 0.271 36 L C 1.348 178.357 176.870 0.231 0.000 1.178 36 L CA 0.567 55.520 54.840 0.188 0.000 0.907 36 L CB 0.429 42.523 42.059 0.057 0.000 1.164 36 L HN 0.158 nan 8.230 nan 0.000 0.482 37 D N 1.788 122.356 120.400 0.279 0.000 2.856 37 D HA 0.097 4.737 4.640 0.000 0.000 0.283 37 D C -0.201 176.341 176.300 0.404 0.000 1.051 37 D CA 0.551 54.770 54.000 0.366 0.000 0.965 37 D CB 0.494 41.617 40.800 0.538 0.000 1.201 37 D HN 0.541 nan 8.370 nan 0.000 0.474 38 W N 1.003 122.379 121.300 0.127 0.000 3.062 38 W HA 0.589 5.249 4.660 0.000 0.000 0.336 38 W C -1.686 174.940 176.519 0.178 0.000 1.224 38 W CA -1.336 56.054 57.345 0.075 0.000 1.159 38 W CB 0.467 29.893 29.460 -0.057 0.000 1.454 38 W HN -0.148 nan 8.180 nan 0.000 0.569 39 F N -0.077 119.917 119.950 0.073 0.000 2.629 39 F HA 0.828 5.355 4.527 0.000 0.000 0.316 39 F C -1.086 174.792 175.800 0.130 0.000 1.081 39 F CA -1.567 56.405 58.000 -0.047 0.000 0.954 39 F CB 2.120 41.105 39.000 -0.025 0.000 1.337 39 F HN 0.482 nan 8.300 nan 0.000 0.474 40 E N 1.617 121.960 120.200 0.238 0.000 2.260 40 E HA 0.430 4.780 4.350 0.000 0.000 0.266 40 E C -1.597 175.124 176.600 0.202 0.000 0.887 40 E CA -1.061 55.442 56.400 0.171 0.000 0.777 40 E CB 2.832 32.635 29.700 0.172 0.000 1.205 40 E HN 0.521 nan 8.360 nan 0.000 0.414 41 V N 4.519 124.550 119.914 0.195 0.000 2.455 41 V HA 0.034 4.154 4.120 0.000 0.000 0.273 41 V C 1.047 177.202 176.094 0.103 0.000 1.045 41 V CA -0.022 62.376 62.300 0.163 0.000 0.976 41 V CB 0.836 32.756 31.823 0.162 0.000 0.993 41 V HN 0.633 nan 8.190 nan 0.000 0.475 42 K N 3.520 123.971 120.400 0.085 0.000 2.168 42 K HA 0.161 4.481 4.320 0.000 0.000 0.201 42 K C 0.594 177.226 176.600 0.053 0.000 1.049 42 K CA 0.760 57.085 56.287 0.064 0.000 0.974 42 K CB 0.478 33.011 32.500 0.056 0.000 0.792 42 K HN 0.954 nan 8.250 nan 0.000 0.463 43 E N -0.394 119.838 120.200 0.054 0.000 2.423 43 E HA 0.414 4.764 4.350 0.000 0.000 0.280 43 E C -1.128 175.504 176.600 0.053 0.000 1.030 43 E CA -0.664 55.765 56.400 0.048 0.000 0.812 43 E CB 1.353 31.076 29.700 0.039 0.000 1.313 43 E HN -0.131 nan 8.360 nan 0.000 0.456 44 I N 1.438 122.041 120.570 0.055 0.000 2.410 44 I HA 0.495 4.665 4.170 0.000 0.000 0.286 44 I C -0.078 176.076 176.117 0.062 0.000 1.009 44 I CA -0.527 60.814 61.300 0.068 0.000 1.111 44 I CB 1.402 39.450 38.000 0.080 0.000 1.262 44 I HN 0.417 nan 8.210 nan 0.000 0.443 45 R N 3.477 124.013 120.500 0.060 0.000 3.018 45 R HA 0.950 5.290 4.340 0.000 0.000 0.243 45 R C -0.395 175.923 176.300 0.030 0.000 1.315 45 R CA -1.198 54.924 56.100 0.037 0.000 1.039 45 R CB 2.078 32.392 30.300 0.023 0.000 1.315 45 R HN 0.744 nan 8.270 nan 0.000 0.492 46 G N -0.379 108.414 108.800 -0.010 0.000 2.322 46 G HA2 0.303 4.263 3.960 0.000 0.000 0.295 46 G HA3 0.303 4.263 3.960 0.000 0.000 0.295 46 G C -1.315 173.542 174.900 -0.072 0.000 1.369 46 G CA -0.612 44.454 45.100 -0.057 0.000 0.821 46 G HN 0.603 nan 8.290 nan 0.000 0.536 47 T N -1.759 112.736 114.554 -0.098 0.000 2.952 47 T HA 0.796 5.146 4.350 0.000 0.000 0.286 47 T C -0.186 174.451 174.700 -0.105 0.000 1.024 47 T CA -0.724 61.327 62.100 -0.080 0.000 1.029 47 T CB 1.780 70.612 68.868 -0.061 0.000 1.094 47 T HN 0.599 nan 8.240 nan 0.000 0.515 48 I N 0.998 121.523 120.570 -0.075 0.000 2.433 48 I HA 0.650 4.820 4.170 0.000 0.000 0.292 48 I C 0.710 176.794 176.117 -0.055 0.000 1.001 48 I CA -0.813 60.444 61.300 -0.072 0.000 1.119 48 I CB 1.902 39.870 38.000 -0.053 0.000 1.289 48 I HN 0.975 nan 8.210 nan 0.000 0.438 49 G N 3.296 112.063 108.800 -0.055 0.000 3.211 49 G HA2 0.275 4.235 3.960 0.000 0.000 0.262 49 G HA3 0.275 4.235 3.960 0.000 0.000 0.262 49 G C 0.551 175.432 174.900 -0.031 0.000 1.352 49 G CA -0.261 44.815 45.100 -0.039 0.000 1.004 49 G HN 0.710 nan 8.290 nan 0.000 0.559 50 E N -1.031 119.155 120.200 -0.023 0.000 2.153 50 E HA -0.010 4.340 4.350 0.000 0.000 0.194 50 E C 1.629 178.219 176.600 -0.016 0.000 0.988 50 E CA 1.336 57.725 56.400 -0.017 0.000 0.811 50 E CB -0.078 29.614 29.700 -0.013 0.000 0.746 50 E HN 0.360 nan 8.360 nan 0.000 0.466 51 A N 0.727 123.536 122.820 -0.019 0.000 2.507 51 A HA 0.538 4.858 4.320 0.000 0.000 0.270 51 A C 0.976 178.548 177.584 -0.019 0.000 1.318 51 A CA 0.465 52.494 52.037 -0.014 0.000 0.924 51 A CB -0.150 18.844 19.000 -0.009 0.000 1.061 51 A HN 0.553 nan 8.150 nan 0.000 0.516 52 G N -1.017 107.765 108.800 -0.029 0.000 2.662 52 G HA2 -0.144 3.817 3.960 0.000 0.000 0.236 52 G HA3 -0.144 3.817 3.960 0.000 0.000 0.236 52 G C -0.004 174.849 174.900 -0.078 0.000 1.212 52 G CA -0.351 44.725 45.100 -0.040 0.000 0.968 52 G HN 0.824 nan 8.290 nan 0.000 0.576 53 V N 2.333 122.176 119.914 -0.119 0.000 2.599 53 V HA 0.311 4.431 4.120 0.000 0.000 0.300 53 V C 1.655 177.622 176.094 -0.212 0.000 1.034 53 V CA 1.912 64.061 62.300 -0.251 0.000 1.115 53 V CB 1.332 32.850 31.823 -0.508 0.000 0.934 53 V HN 0.914 nan 8.190 nan 0.000 0.485 54 K N 3.135 123.410 120.400 -0.208 0.000 2.225 54 K HA 0.217 4.537 4.320 0.000 0.000 0.204 54 K C 0.622 177.142 176.600 -0.134 0.000 1.047 54 K CA 0.251 56.461 56.287 -0.129 0.000 0.970 54 K CB 0.471 32.918 32.500 -0.088 0.000 0.939 54 K HN 0.778 nan 8.250 nan 0.000 0.472 55 E N -0.000 120.093 120.200 -0.178 0.000 2.274 55 E HA 0.167 4.517 4.350 0.000 0.000 0.269 55 E C -1.687 174.814 176.600 -0.165 0.000 0.891 55 E CA -0.703 55.632 56.400 -0.109 0.000 0.784 55 E CB 0.909 30.581 29.700 -0.046 0.000 1.225 55 E HN 0.055 nan 8.360 nan 0.000 0.412 56 Y N 2.255 122.551 120.300 -0.006 0.000 2.319 56 Y HA 0.214 4.764 4.550 0.000 0.000 0.328 56 Y C 0.274 176.170 175.900 -0.007 0.000 1.133 56 Y CA 0.058 58.155 58.100 -0.005 0.000 1.265 56 Y CB 1.217 39.674 38.460 -0.005 0.000 1.218 56 Y HN 0.387 nan 8.280 nan 0.000 0.508 57 Q N 2.472 122.357 119.800 0.141 0.000 2.397 57 Q HA 0.424 4.764 4.340 0.000 0.000 0.260 57 Q C -1.529 174.513 176.000 0.070 0.000 1.002 57 Q CA -0.615 55.233 55.803 0.075 0.000 0.716 57 Q CB 2.066 30.827 28.738 0.037 0.000 1.258 57 Q HN 0.417 nan 8.270 nan 0.000 0.477 58 V N 3.358 123.304 119.914 0.053 0.000 2.318 58 V HA 0.232 4.352 4.120 0.000 0.000 0.271 58 V C 0.147 176.258 176.094 0.029 0.000 1.030 58 V CA -0.652 61.673 62.300 0.042 0.000 0.844 58 V CB 1.228 33.065 31.823 0.024 0.000 1.015 58 V HN 0.494 nan 8.190 nan 0.000 0.460 59 V N 6.787 126.724 119.914 0.037 0.000 2.555 59 V HA 0.385 4.505 4.120 0.000 0.000 0.286 59 V C -0.084 176.038 176.094 0.047 0.000 1.044 59 V CA -0.156 62.164 62.300 0.034 0.000 1.026 59 V CB 1.257 33.101 31.823 0.034 0.000 0.981 59 V HN 0.600 nan 8.190 nan 0.000 0.480 60 L N 4.661 125.908 121.223 0.040 0.000 2.455 60 L HA 0.554 4.894 4.340 0.000 0.000 0.264 60 L C -0.530 176.370 176.870 0.050 0.000 0.968 60 L CA -0.171 54.704 54.840 0.059 0.000 0.827 60 L CB 2.336 44.403 42.059 0.014 0.000 1.317 60 L HN 0.691 nan 8.230 nan 0.000 0.407 61 E N 2.453 122.695 120.200 0.071 0.000 2.151 61 E HA 0.609 4.959 4.350 0.000 0.000 0.275 61 E C -1.378 175.207 176.600 -0.026 0.000 0.936 61 E CA -0.554 55.862 56.400 0.027 0.000 0.777 61 E CB 2.054 31.776 29.700 0.037 0.000 1.108 61 E HN 0.358 nan 8.360 nan 0.000 0.401 62 V N 2.939 122.809 119.914 -0.073 0.000 2.409 62 V HA 0.529 4.649 4.120 0.000 0.000 0.291 62 V C 0.286 176.220 176.094 -0.266 0.000 1.020 62 V CA -0.617 61.604 62.300 -0.132 0.000 0.848 62 V CB 1.769 33.576 31.823 -0.027 0.000 0.990 62 V HN 0.753 nan 8.190 nan 0.000 0.430 63 G N 4.678 113.019 108.800 -0.765 0.000 2.343 63 G HA2 0.738 4.698 3.960 0.000 0.000 0.319 63 G HA3 0.738 4.698 3.960 0.000 0.000 0.319 63 G C -1.059 173.621 174.900 -0.367 0.000 1.126 63 G CA -0.375 44.047 45.100 -1.130 0.000 0.889 63 G HN 0.695 nan 8.290 nan 0.000 0.457 64 F N 0.250 120.122 119.950 -0.131 0.000 2.613 64 F HA 0.706 5.233 4.527 0.000 0.000 0.310 64 F C -0.224 175.748 175.800 0.288 0.000 1.085 64 F CA -1.737 56.340 58.000 0.128 0.000 0.945 64 F CB 1.725 40.760 39.000 0.058 0.000 1.298 64 F HN 0.493 nan 8.300 nan 0.000 0.455 65 R N 3.104 123.834 120.500 0.383 0.000 2.389 65 R HA 0.454 4.794 4.340 0.000 0.000 0.295 65 R C -0.985 175.328 176.300 0.023 0.000 1.075 65 R CA -0.442 55.633 56.100 -0.041 0.000 1.005 65 R CB 0.526 30.752 30.300 -0.124 0.000 0.987 65 R HN 0.891 nan 8.270 nan 0.000 0.452 66 L N 4.245 125.376 121.223 -0.153 0.000 2.380 66 L HA 0.151 4.491 4.340 0.000 0.000 0.273 66 L C 0.640 177.486 176.870 -0.041 0.000 1.138 66 L CA 0.073 54.895 54.840 -0.030 0.000 0.832 66 L CB 1.032 43.041 42.059 -0.083 0.000 1.124 66 L HN 0.639 nan 8.230 nan 0.000 0.454 67 E N 1.986 122.214 120.200 0.046 0.000 2.371 67 E HA 0.024 4.374 4.350 0.000 0.000 0.257 67 E C 0.242 176.835 176.600 -0.011 0.000 1.134 67 E CA -0.398 56.008 56.400 0.010 0.000 0.919 67 E CB 0.450 30.202 29.700 0.088 0.000 1.025 67 E HN 0.542 nan 8.360 nan 0.000 0.438 68 E N -0.596 119.591 120.200 -0.021 0.000 2.586 68 E HA -0.301 4.049 4.350 0.000 0.000 0.259 68 E C -0.651 175.934 176.600 -0.025 0.000 1.107 68 E CA 0.728 57.118 56.400 -0.015 0.000 0.754 68 E CB -1.349 28.353 29.700 0.003 0.000 1.335 68 E HN 0.725 nan 8.360 nan 0.000 0.411 69 T N 0.000 114.528 114.554 -0.044 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000