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 2deg_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 -0.001 0.000 0.244 2 G C 0.000 174.892 174.900 -0.014 0.000 0.946 2 G CA 0.000 45.102 45.100 0.004 0.000 0.502 3 K N -0.606 119.782 120.400 -0.019 0.000 2.440 3 K HA 0.426 4.746 4.320 -0.001 0.000 0.270 3 K C -0.540 175.973 176.600 -0.145 0.000 0.980 3 K CA 0.065 56.275 56.287 -0.127 0.000 0.953 3 K CB 1.178 33.575 32.500 -0.172 0.000 0.925 3 K HN 0.224 nan 8.250 nan 0.000 0.497 4 V N 2.965 122.702 119.914 -0.295 0.000 2.656 4 V HA 0.332 4.451 4.120 -0.001 0.000 0.307 4 V C -1.123 174.740 176.094 -0.385 0.000 1.051 4 V CA -0.897 61.296 62.300 -0.178 0.000 0.893 4 V CB 0.970 32.746 31.823 -0.080 0.000 0.999 4 V HN 0.568 nan 8.190 nan 0.000 0.426 5 Y N 2.272 122.567 120.300 -0.007 0.000 2.549 5 Y HA 0.666 5.216 4.550 -0.001 0.000 0.339 5 Y C 0.145 175.931 175.900 -0.190 0.000 1.053 5 Y CA -0.783 57.288 58.100 -0.047 0.000 1.105 5 Y CB 1.937 40.505 38.460 0.179 0.000 1.258 5 Y HN 0.481 nan 8.280 nan 0.000 0.478 6 K N 1.525 121.683 120.400 -0.403 0.000 2.318 6 K HA 0.538 4.858 4.320 -0.001 0.000 0.249 6 K C -1.587 174.626 176.600 -0.644 0.000 0.942 6 K CA -0.890 55.063 56.287 -0.557 0.000 0.808 6 K CB 1.243 33.281 32.500 -0.770 0.000 1.189 6 K HN 0.622 nan 8.250 nan 0.000 0.428 7 K N 2.301 122.536 120.400 -0.274 0.000 2.358 7 K HA 0.386 4.706 4.320 -0.001 0.000 0.260 7 K C -1.247 175.352 176.600 -0.003 0.000 0.956 7 K CA -0.837 55.357 56.287 -0.156 0.000 0.834 7 K CB 2.172 34.635 32.500 -0.061 0.000 1.102 7 K HN 0.209 nan 8.250 nan 0.000 0.431 8 V N 2.194 122.173 119.914 0.109 0.000 2.667 8 V HA 0.259 4.378 4.120 -0.001 0.000 0.308 8 V C -0.314 175.813 176.094 0.055 0.000 1.048 8 V CA -0.776 61.596 62.300 0.120 0.000 0.928 8 V CB 1.781 33.720 31.823 0.192 0.000 1.004 8 V HN 0.738 nan 8.190 nan 0.000 0.444 9 E N 3.658 123.882 120.200 0.041 0.000 2.156 9 E HA 0.639 4.989 4.350 -0.001 0.000 0.279 9 E C -1.504 175.107 176.600 0.019 0.000 0.965 9 E CA -0.396 56.021 56.400 0.028 0.000 0.789 9 E CB 1.093 30.811 29.700 0.029 0.000 1.098 9 E HN 0.533 nan 8.360 nan 0.000 0.397 10 L N 3.025 124.254 121.223 0.010 0.000 2.309 10 L HA 0.608 4.947 4.340 -0.001 0.000 0.261 10 L C -0.949 175.920 176.870 -0.002 0.000 1.021 10 L CA -1.339 53.499 54.840 -0.004 0.000 0.823 10 L CB 2.217 44.262 42.059 -0.022 0.000 1.366 10 L HN 0.312 nan 8.230 nan 0.000 0.423 11 V N 0.617 120.528 119.914 -0.006 0.000 2.376 11 V HA 0.532 4.651 4.120 -0.001 0.000 0.287 11 V C 0.352 176.439 176.094 -0.012 0.000 1.015 11 V CA -0.542 61.757 62.300 -0.002 0.000 0.834 11 V CB 1.386 33.212 31.823 0.005 0.000 1.001 11 V HN 0.858 nan 8.190 nan 0.000 0.428 12 G N 2.822 111.610 108.800 -0.020 0.000 2.377 12 G HA2 0.646 4.606 3.960 -0.001 0.000 0.299 12 G HA3 0.646 4.606 3.960 -0.001 0.000 0.299 12 G C -0.068 174.832 174.900 -0.001 0.000 1.150 12 G CA -0.121 44.963 45.100 -0.027 0.000 0.847 12 G HN 0.774 nan 8.290 nan 0.000 0.501 13 T N -1.923 112.634 114.554 0.004 0.000 2.900 13 T HA 0.751 5.101 4.350 -0.001 0.000 0.295 13 T C -0.498 174.224 174.700 0.037 0.000 1.044 13 T CA -0.780 61.338 62.100 0.029 0.000 0.995 13 T CB 2.060 70.938 68.868 0.018 0.000 1.072 13 T HN 1.073 nan 8.240 nan 0.000 0.473 14 S N 0.484 116.232 115.700 0.081 0.000 2.552 14 S HA 0.340 4.810 4.470 -0.001 0.000 0.272 14 S C 0.015 174.706 174.600 0.152 0.000 1.150 14 S CA -0.668 57.584 58.200 0.087 0.000 0.849 14 S CB 1.776 65.016 63.200 0.066 0.000 1.113 14 S HN 0.813 nan 8.310 nan 0.000 0.458 15 E N 1.082 121.345 120.200 0.106 0.000 2.442 15 E HA 0.006 4.355 4.350 -0.001 0.000 0.195 15 E C 0.884 177.606 176.600 0.203 0.000 1.030 15 E CA 0.291 56.758 56.400 0.110 0.000 0.869 15 E CB 0.203 29.928 29.700 0.043 0.000 0.857 15 E HN 0.544 nan 8.360 nan 0.000 0.505 16 E N 0.365 120.664 120.200 0.166 0.000 2.086 16 E HA 0.073 4.422 4.350 -0.001 0.000 0.190 16 E C 1.159 177.812 176.600 0.090 0.000 0.975 16 E CA 0.747 57.215 56.400 0.114 0.000 0.813 16 E CB 0.384 30.108 29.700 0.040 0.000 0.768 16 E HN 0.195 nan 8.360 nan 0.000 0.457 17 G N -0.771 108.013 108.800 -0.026 0.000 2.324 17 G HA2 0.169 4.129 3.960 -0.001 0.000 0.293 17 G HA3 0.169 4.129 3.960 -0.001 0.000 0.293 17 G C 0.144 174.756 174.900 -0.480 0.000 1.297 17 G CA -0.505 44.295 45.100 -0.500 0.000 0.853 17 G HN 0.022 nan 8.290 nan 0.000 0.535 18 L N -0.227 120.678 121.223 -0.530 0.000 2.027 18 L HA 0.016 4.355 4.340 -0.001 0.000 0.206 18 L C 2.779 179.557 176.870 -0.152 0.000 1.074 18 L CA 1.746 56.410 54.840 -0.293 0.000 0.745 18 L CB -0.413 41.509 42.059 -0.228 0.000 0.898 18 L HN 0.640 nan 8.230 nan 0.000 0.433 19 E N 0.587 120.710 120.200 -0.129 0.000 2.110 19 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 19 E C 2.241 178.784 176.600 -0.095 0.000 0.988 19 E CA 1.329 57.674 56.400 -0.092 0.000 0.804 19 E CB -0.300 29.363 29.700 -0.062 0.000 0.745 19 E HN 0.456 nan 8.360 nan 0.000 0.458 20 A N 0.782 123.550 122.820 -0.087 0.000 1.968 20 A HA 0.038 4.358 4.320 -0.001 0.000 0.217 20 A C 2.306 179.855 177.584 -0.057 0.000 1.169 20 A CA 1.430 53.431 52.037 -0.060 0.000 0.638 20 A CB -0.575 18.404 19.000 -0.036 0.000 0.812 20 A HN 0.280 nan 8.150 nan 0.000 0.446 21 A N 0.184 122.970 122.820 -0.056 0.000 1.898 21 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 21 A C 2.084 179.620 177.584 -0.081 0.000 1.181 21 A CA 1.440 53.457 52.037 -0.034 0.000 0.620 21 A CB -0.569 18.435 19.000 0.006 0.000 0.819 21 A HN 0.472 nan 8.150 nan 0.000 0.442 22 I N -0.485 120.008 120.570 -0.128 0.000 2.179 22 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 22 I C 2.699 178.674 176.117 -0.236 0.000 1.088 22 I CA 1.219 62.379 61.300 -0.232 0.000 1.357 22 I CB -0.353 37.448 38.000 -0.332 0.000 1.051 22 I HN 0.339 nan 8.210 nan 0.000 0.409 23 Q N 0.537 120.233 119.800 -0.174 0.000 2.135 23 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 23 Q C 2.440 178.377 176.000 -0.105 0.000 0.981 23 Q CA 1.823 57.545 55.803 -0.136 0.000 0.856 23 Q CB -0.380 28.303 28.738 -0.092 0.000 0.902 23 Q HN 0.599 nan 8.270 nan 0.000 0.425 24 A N 0.955 123.724 122.820 -0.085 0.000 1.898 24 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 24 A C 2.341 179.881 177.584 -0.073 0.000 1.181 24 A CA 1.797 53.796 52.037 -0.063 0.000 0.620 24 A CB -0.637 18.338 19.000 -0.042 0.000 0.819 24 A HN 0.368 nan 8.150 nan 0.000 0.442 25 A N -0.140 122.626 122.820 -0.090 0.000 1.902 25 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 25 A C 2.155 179.677 177.584 -0.105 0.000 1.181 25 A CA 1.520 53.502 52.037 -0.091 0.000 0.623 25 A CB -0.624 18.316 19.000 -0.100 0.000 0.818 25 A HN 0.477 nan 8.150 nan 0.000 0.443 26 L N -0.923 120.219 121.223 -0.134 0.000 2.093 26 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 26 L C 3.048 179.862 176.870 -0.092 0.000 1.085 26 L CA 0.936 55.702 54.840 -0.123 0.000 0.755 26 L CB -0.616 41.351 42.059 -0.153 0.000 0.904 26 L HN 0.437 nan 8.230 nan 0.000 0.435 27 A N 0.388 123.158 122.820 -0.082 0.000 1.930 27 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 27 A C 2.380 179.924 177.584 -0.066 0.000 1.175 27 A CA 1.759 53.757 52.037 -0.065 0.000 0.627 27 A CB -0.406 18.561 19.000 -0.055 0.000 0.815 27 A HN 0.296 nan 8.150 nan 0.000 0.443 28 R N 0.177 120.637 120.500 -0.068 0.000 2.090 28 R HA 0.120 4.460 4.340 -0.001 0.000 0.228 28 R C 2.090 178.340 176.300 -0.083 0.000 1.110 28 R CA 1.734 57.794 56.100 -0.066 0.000 0.973 28 R CB -0.946 29.320 30.300 -0.057 0.000 0.869 28 R HN 0.333 nan 8.270 nan 0.000 0.440 29 A N 1.060 123.823 122.820 -0.095 0.000 1.940 29 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 29 A C 2.105 179.602 177.584 -0.146 0.000 1.176 29 A CA 1.583 53.543 52.037 -0.127 0.000 0.631 29 A CB -0.524 18.398 19.000 -0.131 0.000 0.814 29 A HN 0.377 nan 8.150 nan 0.000 0.446 30 R N -0.368 120.063 120.500 -0.115 0.000 2.159 30 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 30 R C 1.691 177.926 176.300 -0.109 0.000 1.131 30 R CA 1.298 57.332 56.100 -0.109 0.000 0.982 30 R CB -0.201 30.052 30.300 -0.078 0.000 0.868 30 R HN 0.428 nan 8.270 nan 0.000 0.453 31 K N -0.322 120.020 120.400 -0.097 0.000 2.217 31 K HA -0.050 4.269 4.320 -0.001 0.000 0.202 31 K C 1.878 178.421 176.600 -0.095 0.000 1.051 31 K CA 1.712 57.949 56.287 -0.083 0.000 0.952 31 K CB 0.041 32.500 32.500 -0.067 0.000 0.736 31 K HN 0.353 nan 8.250 nan 0.000 0.453 32 T N -2.885 111.596 114.554 -0.122 0.000 2.958 32 T HA 0.292 4.641 4.350 -0.001 0.000 0.256 32 T C 0.775 175.360 174.700 -0.192 0.000 0.983 32 T CA -0.373 61.650 62.100 -0.129 0.000 0.924 32 T CB 0.158 68.962 68.868 -0.106 0.000 1.136 32 T HN -0.110 nan 8.240 nan 0.000 0.506 33 L N 1.434 122.496 121.223 -0.267 0.000 2.334 33 L HA 0.686 5.026 4.340 -0.001 0.000 0.276 33 L C -0.044 176.622 176.870 -0.341 0.000 1.014 33 L CA -1.239 53.343 54.840 -0.431 0.000 0.815 33 L CB 1.967 43.591 42.059 -0.725 0.000 1.268 33 L HN -0.037 nan 8.230 nan 0.000 0.428 34 R N 0.688 120.989 120.500 -0.331 0.000 2.787 34 R HA 0.478 4.817 4.340 -0.001 0.000 0.271 34 R C -0.656 175.521 176.300 -0.205 0.000 0.993 34 R CA -0.960 54.927 56.100 -0.355 0.000 0.993 34 R CB 1.100 31.137 30.300 -0.438 0.000 1.155 34 R HN 0.636 nan 8.270 nan 0.000 0.486 35 H N 0.063 119.168 119.070 0.060 0.000 2.826 35 H HA -0.160 4.396 4.556 -0.001 0.000 0.306 35 H C -0.600 174.855 175.328 0.211 0.000 1.235 35 H CA 0.264 56.396 56.048 0.140 0.000 1.150 35 H CB -1.805 28.056 29.762 0.165 0.000 1.409 35 H HN 0.420 nan 8.280 nan 0.000 0.420 36 L N 1.050 122.377 121.223 0.173 0.000 2.455 36 L HA 0.013 4.353 4.340 -0.001 0.000 0.272 36 L C 1.300 178.313 176.870 0.239 0.000 1.174 36 L CA 0.558 55.509 54.840 0.184 0.000 0.869 36 L CB 0.472 42.565 42.059 0.057 0.000 1.130 36 L HN 0.149 nan 8.230 nan 0.000 0.474 37 D N 1.326 121.902 120.400 0.294 0.000 2.753 37 D HA 0.106 4.746 4.640 -0.001 0.000 0.291 37 D C -0.329 176.231 176.300 0.434 0.000 1.075 37 D CA 0.462 54.693 54.000 0.384 0.000 0.946 37 D CB 0.584 41.716 40.800 0.554 0.000 1.376 37 D HN 0.539 nan 8.370 nan 0.000 0.482 38 W N 1.011 122.390 121.300 0.132 0.000 3.042 38 W HA 0.595 5.254 4.660 -0.001 0.000 0.342 38 W C -1.782 174.841 176.519 0.173 0.000 1.240 38 W CA -1.354 56.032 57.345 0.069 0.000 1.166 38 W CB 0.449 29.867 29.460 -0.071 0.000 1.469 38 W HN -0.169 nan 8.180 nan 0.000 0.579 39 F N -0.182 119.807 119.950 0.065 0.000 2.613 39 F HA 0.816 5.343 4.527 -0.001 0.000 0.314 39 F C -1.064 174.814 175.800 0.129 0.000 1.075 39 F CA -1.576 56.382 58.000 -0.071 0.000 0.945 39 F CB 2.116 41.094 39.000 -0.036 0.000 1.310 39 F HN 0.470 nan 8.300 nan 0.000 0.467 40 E N 1.706 122.029 120.200 0.206 0.000 2.260 40 E HA 0.446 4.796 4.350 -0.001 0.000 0.266 40 E C -1.499 175.229 176.600 0.213 0.000 0.887 40 E CA -1.083 55.412 56.400 0.158 0.000 0.777 40 E CB 2.934 32.740 29.700 0.178 0.000 1.205 40 E HN 0.526 nan 8.360 nan 0.000 0.414 41 V N 3.925 123.967 119.914 0.213 0.000 2.555 41 V HA 0.042 4.161 4.120 -0.001 0.000 0.286 41 V C 0.958 177.117 176.094 0.109 0.000 1.044 41 V CA 0.367 62.772 62.300 0.176 0.000 1.026 41 V CB 0.992 32.920 31.823 0.174 0.000 0.981 41 V HN 0.695 nan 8.190 nan 0.000 0.480 42 K N 2.716 123.169 120.400 0.088 0.000 2.287 42 K HA 0.302 4.622 4.320 -0.001 0.000 0.199 42 K C 0.076 176.709 176.600 0.054 0.000 1.061 42 K CA 0.381 56.708 56.287 0.065 0.000 0.976 42 K CB 0.654 33.189 32.500 0.058 0.000 0.898 42 K HN 0.710 nan 8.250 nan 0.000 0.492 43 E N 0.498 120.731 120.200 0.055 0.000 2.372 43 E HA 0.392 4.742 4.350 -0.001 0.000 0.279 43 E C -1.345 175.287 176.600 0.054 0.000 0.946 43 E CA -0.454 55.975 56.400 0.048 0.000 0.769 43 E CB 2.775 32.499 29.700 0.041 0.000 1.230 43 E HN -0.048 nan 8.360 nan 0.000 0.442 44 I N 3.010 123.614 120.570 0.056 0.000 2.418 44 I HA 0.468 4.637 4.170 -0.001 0.000 0.287 44 I C -0.109 176.050 176.117 0.070 0.000 1.008 44 I CA -0.499 60.843 61.300 0.069 0.000 1.104 44 I CB 1.105 39.148 38.000 0.071 0.000 1.264 44 I HN 0.469 nan 8.210 nan 0.000 0.438 45 R N 4.436 124.982 120.500 0.075 0.000 2.962 45 R HA 0.970 5.309 4.340 -0.001 0.000 0.256 45 R C -0.776 175.556 176.300 0.054 0.000 1.199 45 R CA -1.083 55.050 56.100 0.056 0.000 1.012 45 R CB 2.062 32.383 30.300 0.033 0.000 1.289 45 R HN 0.628 nan 8.270 nan 0.000 0.462 46 G N -0.329 108.475 108.800 0.007 0.000 2.441 46 G HA2 0.412 4.372 3.960 -0.001 0.000 0.294 46 G HA3 0.412 4.372 3.960 -0.001 0.000 0.294 46 G C -1.288 173.574 174.900 -0.062 0.000 1.393 46 G CA -0.292 44.783 45.100 -0.042 0.000 0.796 46 G HN 0.807 nan 8.290 nan 0.000 0.494 47 T N -1.829 112.670 114.554 -0.092 0.000 2.952 47 T HA 0.794 5.144 4.350 -0.001 0.000 0.286 47 T C -0.228 174.409 174.700 -0.104 0.000 1.024 47 T CA -0.680 61.373 62.100 -0.078 0.000 1.029 47 T CB 1.706 70.538 68.868 -0.061 0.000 1.094 47 T HN 0.535 nan 8.240 nan 0.000 0.515 48 I N 0.834 121.360 120.570 -0.075 0.000 2.465 48 I HA 0.643 4.813 4.170 -0.001 0.000 0.291 48 I C 0.686 176.769 176.117 -0.057 0.000 1.014 48 I CA -0.850 60.406 61.300 -0.073 0.000 1.093 48 I CB 2.041 40.009 38.000 -0.053 0.000 1.267 48 I HN 0.977 nan 8.210 nan 0.000 0.431 49 G N 3.200 111.965 108.800 -0.058 0.000 3.209 49 G HA2 0.356 4.316 3.960 -0.001 0.000 0.236 49 G HA3 0.356 4.316 3.960 -0.001 0.000 0.236 49 G C 0.185 175.065 174.900 -0.034 0.000 1.329 49 G CA -0.259 44.816 45.100 -0.042 0.000 1.015 49 G HN 0.633 nan 8.290 nan 0.000 0.571 50 E N -0.508 119.676 120.200 -0.026 0.000 2.274 50 E HA 0.012 4.361 4.350 -0.001 0.000 0.194 50 E C 2.042 178.631 176.600 -0.019 0.000 0.996 50 E CA 0.862 57.250 56.400 -0.020 0.000 0.840 50 E CB 0.133 29.824 29.700 -0.015 0.000 0.772 50 E HN 0.360 nan 8.360 nan 0.000 0.491 51 A N 0.377 123.183 122.820 -0.022 0.000 2.348 51 A HA 0.484 4.803 4.320 -0.001 0.000 0.224 51 A C 1.010 178.580 177.584 -0.023 0.000 1.227 51 A CA 0.630 52.656 52.037 -0.018 0.000 0.885 51 A CB 0.388 19.380 19.000 -0.014 0.000 0.933 51 A HN 0.298 nan 8.150 nan 0.000 0.506 52 G N -1.214 107.564 108.800 -0.036 0.000 2.390 52 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.202 52 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.202 52 G C -0.355 174.494 174.900 -0.086 0.000 1.210 52 G CA -0.303 44.770 45.100 -0.045 0.000 1.271 52 G HN 0.667 nan 8.290 nan 0.000 0.543 53 V N 2.660 122.495 119.914 -0.132 0.000 2.599 53 V HA 0.292 4.411 4.120 -0.001 0.000 0.300 53 V C 1.694 177.654 176.094 -0.223 0.000 1.034 53 V CA 1.552 63.691 62.300 -0.268 0.000 1.115 53 V CB 1.285 32.759 31.823 -0.581 0.000 0.934 53 V HN 0.886 nan 8.190 nan 0.000 0.485 54 K N 3.576 123.855 120.400 -0.202 0.000 2.054 54 K HA 0.171 4.490 4.320 -0.001 0.000 0.207 54 K C 0.460 176.965 176.600 -0.158 0.000 1.031 54 K CA 0.555 56.759 56.287 -0.138 0.000 0.952 54 K CB 0.336 32.780 32.500 -0.094 0.000 0.775 54 K HN 0.795 nan 8.250 nan 0.000 0.447 55 E N -0.326 119.768 120.200 -0.175 0.000 2.266 55 E HA 0.217 4.566 4.350 -0.001 0.000 0.268 55 E C -1.582 174.893 176.600 -0.208 0.000 0.879 55 E CA -0.801 55.519 56.400 -0.134 0.000 0.762 55 E CB 1.648 31.321 29.700 -0.045 0.000 1.199 55 E HN 0.093 nan 8.360 nan 0.000 0.422 56 Y N 1.281 121.577 120.300 -0.007 0.000 2.299 56 Y HA 0.197 4.747 4.550 -0.000 0.000 0.326 56 Y C 0.219 176.113 175.900 -0.009 0.000 1.164 56 Y CA -0.091 58.005 58.100 -0.006 0.000 1.234 56 Y CB 1.043 39.499 38.460 -0.006 0.000 1.219 56 Y HN 0.277 nan 8.280 nan 0.000 0.497 57 Q N 2.097 121.985 119.800 0.147 0.000 2.310 57 Q HA 0.592 4.931 4.340 -0.001 0.000 0.270 57 Q C -1.561 174.484 176.000 0.075 0.000 1.025 57 Q CA -0.813 55.039 55.803 0.081 0.000 0.772 57 Q CB 2.580 31.343 28.738 0.043 0.000 1.253 57 Q HN 0.399 nan 8.270 nan 0.000 0.450 58 V N 3.081 123.024 119.914 0.049 0.000 2.409 58 V HA 0.349 4.469 4.120 -0.001 0.000 0.291 58 V C -0.269 175.841 176.094 0.026 0.000 1.020 58 V CA -0.789 61.534 62.300 0.038 0.000 0.848 58 V CB 1.721 33.554 31.823 0.016 0.000 0.990 58 V HN 0.532 nan 8.190 nan 0.000 0.430 59 V N 7.048 126.984 119.914 0.037 0.000 2.432 59 V HA 0.577 4.696 4.120 -0.001 0.000 0.275 59 V C -0.232 175.893 176.094 0.051 0.000 1.043 59 V CA -0.334 61.987 62.300 0.035 0.000 0.925 59 V CB 1.064 32.909 31.823 0.036 0.000 0.985 59 V HN 0.755 nan 8.190 nan 0.000 0.466 60 L N 2.698 123.949 121.223 0.046 0.000 2.465 60 L HA 0.776 5.115 4.340 -0.001 0.000 0.257 60 L C -0.703 176.204 176.870 0.062 0.000 0.988 60 L CA -1.043 53.846 54.840 0.081 0.000 0.827 60 L CB 1.837 43.960 42.059 0.106 0.000 1.397 60 L HN 0.477 nan 8.230 nan 0.000 0.410 61 E N 0.693 120.939 120.200 0.076 0.000 2.191 61 E HA 0.699 5.048 4.350 -0.001 0.000 0.278 61 E C -1.223 175.358 176.600 -0.033 0.000 0.972 61 E CA -0.893 55.520 56.400 0.021 0.000 0.804 61 E CB 2.408 32.126 29.700 0.029 0.000 1.110 61 E HN 0.487 nan 8.360 nan 0.000 0.394 62 V N 2.295 122.160 119.914 -0.081 0.000 2.448 62 V HA 0.547 4.667 4.120 -0.001 0.000 0.295 62 V C 0.287 176.199 176.094 -0.304 0.000 1.025 62 V CA -0.706 61.505 62.300 -0.148 0.000 0.859 62 V CB 1.785 33.598 31.823 -0.017 0.000 0.988 62 V HN 0.765 nan 8.190 nan 0.000 0.431 63 G N 4.260 112.534 108.800 -0.875 0.000 2.379 63 G HA2 0.784 4.744 3.960 -0.001 0.000 0.327 63 G HA3 0.784 4.744 3.960 -0.001 0.000 0.327 63 G C -1.132 173.511 174.900 -0.428 0.000 1.145 63 G CA -0.406 43.869 45.100 -1.374 0.000 0.905 63 G HN 0.724 nan 8.290 nan 0.000 0.466 64 F N -0.111 119.773 119.950 -0.110 0.000 2.631 64 F HA 0.697 5.224 4.527 -0.001 0.000 0.308 64 F C -0.395 175.596 175.800 0.318 0.000 1.097 64 F CA -1.685 56.416 58.000 0.168 0.000 0.952 64 F CB 1.691 40.732 39.000 0.069 0.000 1.307 64 F HN 0.514 nan 8.300 nan 0.000 0.450 65 R N 2.774 123.531 120.500 0.429 0.000 2.340 65 R HA 0.515 4.854 4.340 -0.001 0.000 0.300 65 R C -1.038 175.291 176.300 0.049 0.000 1.069 65 R CA -0.486 55.582 56.100 -0.053 0.000 0.984 65 R CB 0.628 30.849 30.300 -0.132 0.000 1.003 65 R HN 0.876 nan 8.270 nan 0.000 0.459 66 L N 3.972 125.119 121.223 -0.126 0.000 2.349 66 L HA 0.180 4.519 4.340 -0.001 0.000 0.275 66 L C 0.316 177.156 176.870 -0.050 0.000 1.115 66 L CA -0.096 54.739 54.840 -0.009 0.000 0.820 66 L CB 1.192 43.214 42.059 -0.061 0.000 1.135 66 L HN 0.613 nan 8.230 nan 0.000 0.445 67 E N 3.236 123.452 120.200 0.027 0.000 2.354 67 E HA 0.271 4.620 4.350 -0.001 0.000 0.269 67 E C -0.640 175.945 176.600 -0.025 0.000 1.036 67 E CA -0.107 56.285 56.400 -0.014 0.000 0.876 67 E CB 0.643 30.377 29.700 0.058 0.000 1.009 67 E HN 0.478 nan 8.360 nan 0.000 0.416 68 E N 0.000 120.173 120.200 -0.046 0.000 2.725 68 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 68 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440