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 2deh_1_E 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 3.958 3.960 -0.003 0.000 0.244 2 G C 0.000 174.879 174.900 -0.036 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 K N 0.806 121.179 120.400 -0.045 0.000 2.355 3 K HA 0.552 4.870 4.320 -0.003 0.000 0.270 3 K C -0.775 175.756 176.600 -0.114 0.000 1.003 3 K CA 0.085 56.299 56.287 -0.121 0.000 0.957 3 K CB 2.169 34.578 32.500 -0.152 0.000 0.939 3 K HN 0.015 nan 8.250 nan 0.000 0.482 4 V N 3.267 123.049 119.914 -0.219 0.000 2.686 4 V HA 0.320 4.438 4.120 -0.003 0.000 0.306 4 V C -1.239 174.717 176.094 -0.231 0.000 1.065 4 V CA -0.962 61.271 62.300 -0.112 0.000 0.894 4 V CB 1.017 32.809 31.823 -0.052 0.000 1.004 4 V HN 0.606 nan 8.190 nan 0.000 0.424 5 Y N 2.277 122.573 120.300 -0.007 0.000 2.567 5 Y HA 0.718 5.266 4.550 -0.004 0.000 0.333 5 Y C 0.151 175.936 175.900 -0.192 0.000 1.106 5 Y CA -0.838 57.231 58.100 -0.052 0.000 1.157 5 Y CB 1.880 40.434 38.460 0.157 0.000 1.277 5 Y HN 0.507 nan 8.280 nan 0.000 0.490 6 K N 1.396 121.580 120.400 -0.361 0.000 2.422 6 K HA 0.533 4.851 4.320 -0.003 0.000 0.251 6 K C -1.806 174.381 176.600 -0.689 0.000 0.933 6 K CA -0.843 55.121 56.287 -0.539 0.000 0.798 6 K CB 1.397 33.480 32.500 -0.696 0.000 1.238 6 K HN 0.639 nan 8.250 nan 0.000 0.428 7 K N 2.380 122.614 120.400 -0.276 0.000 2.270 7 K HA 0.431 4.749 4.320 -0.003 0.000 0.255 7 K C -0.925 175.685 176.600 0.016 0.000 0.936 7 K CA -1.027 55.165 56.287 -0.157 0.000 0.809 7 K CB 2.117 34.566 32.500 -0.084 0.000 1.131 7 K HN 0.438 nan 8.250 nan 0.000 0.427 8 V N -1.268 118.713 119.914 0.113 0.000 2.864 8 V HA 0.510 4.628 4.120 -0.003 0.000 0.314 8 V C -0.718 175.408 176.094 0.054 0.000 1.073 8 V CA -0.907 61.463 62.300 0.118 0.000 0.956 8 V CB 1.818 33.749 31.823 0.180 0.000 1.023 8 V HN 0.864 nan 8.190 nan 0.000 0.435 9 E N 2.559 122.783 120.200 0.040 0.000 2.133 9 E HA 0.702 5.050 4.350 -0.003 0.000 0.274 9 E C -1.359 175.251 176.600 0.017 0.000 0.930 9 E CA -0.607 55.809 56.400 0.026 0.000 0.770 9 E CB 1.455 31.171 29.700 0.027 0.000 1.104 9 E HN 0.790 nan 8.360 nan 0.000 0.403 10 L N 2.913 124.141 121.223 0.008 0.000 2.283 10 L HA 0.639 4.977 4.340 -0.003 0.000 0.259 10 L C -0.943 175.925 176.870 -0.003 0.000 1.027 10 L CA -1.387 53.450 54.840 -0.005 0.000 0.828 10 L CB 2.221 44.266 42.059 -0.022 0.000 1.380 10 L HN 0.319 nan 8.230 nan 0.000 0.425 11 V N 0.602 120.512 119.914 -0.008 0.000 2.398 11 V HA 0.476 4.593 4.120 -0.003 0.000 0.282 11 V C 0.315 176.402 176.094 -0.012 0.000 1.014 11 V CA -0.551 61.747 62.300 -0.003 0.000 0.838 11 V CB 1.288 33.113 31.823 0.004 0.000 1.018 11 V HN 0.852 nan 8.190 nan 0.000 0.432 12 G N 2.840 111.628 108.800 -0.020 0.000 2.420 12 G HA2 0.633 4.591 3.960 -0.003 0.000 0.284 12 G HA3 0.633 4.591 3.960 -0.003 0.000 0.284 12 G C 0.017 174.915 174.900 -0.003 0.000 1.177 12 G CA 0.006 45.090 45.100 -0.026 0.000 0.841 12 G HN 0.742 nan 8.290 nan 0.000 0.527 13 T N -2.003 112.553 114.554 0.002 0.000 2.916 13 T HA 0.778 5.126 4.350 -0.003 0.000 0.292 13 T C -0.423 174.296 174.700 0.033 0.000 1.055 13 T CA -0.787 61.330 62.100 0.027 0.000 1.009 13 T CB 2.124 71.004 68.868 0.019 0.000 1.118 13 T HN 1.165 nan 8.240 nan 0.000 0.497 14 S N -0.173 115.571 115.700 0.073 0.000 2.580 14 S HA 0.291 4.759 4.470 -0.003 0.000 0.281 14 S C -0.399 174.292 174.600 0.152 0.000 1.129 14 S CA -0.642 57.606 58.200 0.079 0.000 0.862 14 S CB 1.498 64.728 63.200 0.050 0.000 1.090 14 S HN 0.838 nan 8.310 nan 0.000 0.451 15 E N 1.348 121.616 120.200 0.114 0.000 2.474 15 E HA 0.095 4.443 4.350 -0.003 0.000 0.194 15 E C 0.935 177.647 176.600 0.187 0.000 1.041 15 E CA 0.145 56.623 56.400 0.130 0.000 0.874 15 E CB 0.339 30.073 29.700 0.055 0.000 0.914 15 E HN 0.664 nan 8.360 nan 0.000 0.498 16 E N 0.672 120.955 120.200 0.140 0.000 2.042 16 E HA 0.115 4.463 4.350 -0.003 0.000 0.189 16 E C 1.054 177.669 176.600 0.026 0.000 0.974 16 E CA 0.648 57.095 56.400 0.079 0.000 0.806 16 E CB 0.315 30.026 29.700 0.018 0.000 0.769 16 E HN 0.151 nan 8.360 nan 0.000 0.451 17 G N -0.908 107.820 108.800 -0.120 0.000 2.320 17 G HA2 0.172 4.130 3.960 -0.003 0.000 0.296 17 G HA3 0.172 4.130 3.960 -0.003 0.000 0.296 17 G C -0.021 174.545 174.900 -0.558 0.000 1.306 17 G CA -0.814 43.923 45.100 -0.605 0.000 0.836 17 G HN 0.016 nan 8.290 nan 0.000 0.517 18 L N -0.224 120.633 121.223 -0.611 0.000 1.970 18 L HA -0.048 4.290 4.340 -0.003 0.000 0.212 18 L C 2.843 179.613 176.870 -0.166 0.000 1.071 18 L CA 1.936 56.593 54.840 -0.305 0.000 0.751 18 L CB -0.432 41.497 42.059 -0.216 0.000 0.889 18 L HN 0.654 nan 8.230 nan 0.000 0.432 19 E N 0.294 120.408 120.200 -0.145 0.000 2.085 19 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 19 E C 2.229 178.766 176.600 -0.105 0.000 0.994 19 E CA 1.503 57.843 56.400 -0.100 0.000 0.801 19 E CB -0.333 29.324 29.700 -0.072 0.000 0.743 19 E HN 0.479 nan 8.360 nan 0.000 0.453 20 A N 0.830 123.588 122.820 -0.103 0.000 1.902 20 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 20 A C 2.368 179.910 177.584 -0.069 0.000 1.181 20 A CA 1.802 53.794 52.037 -0.074 0.000 0.623 20 A CB -0.836 18.131 19.000 -0.055 0.000 0.818 20 A HN 0.299 nan 8.150 nan 0.000 0.443 21 A N -0.181 122.601 122.820 -0.064 0.000 1.933 21 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 21 A C 2.097 179.632 177.584 -0.082 0.000 1.175 21 A CA 1.506 53.519 52.037 -0.040 0.000 0.628 21 A CB -0.573 18.429 19.000 0.005 0.000 0.814 21 A HN 0.513 nan 8.150 nan 0.000 0.444 22 I N -0.675 119.819 120.570 -0.128 0.000 2.202 22 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 22 I C 2.713 178.687 176.117 -0.238 0.000 1.091 22 I CA 1.083 62.248 61.300 -0.224 0.000 1.368 22 I CB -0.356 37.455 38.000 -0.315 0.000 1.058 22 I HN 0.331 nan 8.210 nan 0.000 0.410 23 Q N 0.773 120.466 119.800 -0.178 0.000 2.084 23 Q HA -0.196 4.142 4.340 -0.003 0.000 0.202 23 Q C 2.505 178.439 176.000 -0.109 0.000 0.978 23 Q CA 1.855 57.574 55.803 -0.140 0.000 0.844 23 Q CB -0.534 28.147 28.738 -0.094 0.000 0.898 23 Q HN 0.571 nan 8.270 nan 0.000 0.426 24 A N 1.391 124.158 122.820 -0.087 0.000 1.892 24 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 24 A C 2.366 179.906 177.584 -0.074 0.000 1.188 24 A CA 2.313 54.311 52.037 -0.065 0.000 0.631 24 A CB -0.778 18.194 19.000 -0.045 0.000 0.822 24 A HN 0.404 nan 8.150 nan 0.000 0.447 25 A N -0.581 122.184 122.820 -0.092 0.000 1.898 25 A HA 0.021 4.339 4.320 -0.003 0.000 0.216 25 A C 2.183 179.705 177.584 -0.104 0.000 1.181 25 A CA 1.424 53.406 52.037 -0.092 0.000 0.620 25 A CB -0.538 18.403 19.000 -0.100 0.000 0.819 25 A HN 0.477 nan 8.150 nan 0.000 0.442 26 L N -0.863 120.279 121.223 -0.135 0.000 2.056 26 L HA -0.172 4.166 4.340 -0.003 0.000 0.207 26 L C 3.126 179.943 176.870 -0.088 0.000 1.078 26 L CA 0.969 55.736 54.840 -0.121 0.000 0.749 26 L CB -0.653 41.317 42.059 -0.148 0.000 0.901 26 L HN 0.453 nan 8.230 nan 0.000 0.433 27 A N 0.532 123.304 122.820 -0.080 0.000 1.883 27 A HA -0.284 4.034 4.320 -0.003 0.000 0.217 27 A C 2.350 179.896 177.584 -0.064 0.000 1.186 27 A CA 2.140 54.139 52.037 -0.063 0.000 0.624 27 A CB -0.525 18.442 19.000 -0.054 0.000 0.822 27 A HN 0.315 nan 8.150 nan 0.000 0.444 28 R N 0.165 120.626 120.500 -0.065 0.000 2.115 28 R HA 0.055 4.393 4.340 -0.003 0.000 0.230 28 R C 2.047 178.298 176.300 -0.081 0.000 1.111 28 R CA 1.798 57.859 56.100 -0.065 0.000 0.976 28 R CB -0.901 29.365 30.300 -0.057 0.000 0.870 28 R HN 0.382 nan 8.270 nan 0.000 0.445 29 A N 0.518 123.282 122.820 -0.093 0.000 1.933 29 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 29 A C 2.232 179.731 177.584 -0.141 0.000 1.175 29 A CA 1.502 53.465 52.037 -0.124 0.000 0.628 29 A CB -0.580 18.349 19.000 -0.119 0.000 0.814 29 A HN 0.398 nan 8.150 nan 0.000 0.444 30 R N -0.150 120.286 120.500 -0.106 0.000 2.193 30 R HA -0.099 4.239 4.340 -0.003 0.000 0.229 30 R C 1.777 178.017 176.300 -0.100 0.000 1.110 30 R CA 1.441 57.483 56.100 -0.097 0.000 0.988 30 R CB -0.145 30.116 30.300 -0.065 0.000 0.871 30 R HN 0.537 nan 8.270 nan 0.000 0.458 31 K N -1.160 119.184 120.400 -0.093 0.000 2.155 31 K HA -0.044 4.274 4.320 -0.003 0.000 0.203 31 K C 1.470 178.013 176.600 -0.096 0.000 1.052 31 K CA 1.705 57.942 56.287 -0.082 0.000 0.948 31 K CB 0.348 32.808 32.500 -0.067 0.000 0.728 31 K HN 0.312 nan 8.250 nan 0.000 0.448 32 T N -2.554 111.925 114.554 -0.124 0.000 3.004 32 T HA 0.294 4.642 4.350 -0.003 0.000 0.266 32 T C 0.413 174.994 174.700 -0.198 0.000 0.986 32 T CA -0.408 61.612 62.100 -0.134 0.000 0.902 32 T CB 0.224 69.024 68.868 -0.113 0.000 1.118 32 T HN -0.130 nan 8.240 nan 0.000 0.522 33 L N 1.737 122.800 121.223 -0.267 0.000 2.346 33 L HA 0.649 4.987 4.340 -0.003 0.000 0.276 33 L C -0.084 176.593 176.870 -0.322 0.000 1.006 33 L CA -1.198 53.386 54.840 -0.427 0.000 0.817 33 L CB 2.147 43.763 42.059 -0.738 0.000 1.272 33 L HN -0.042 nan 8.230 nan 0.000 0.421 34 R N 1.463 121.787 120.500 -0.292 0.000 2.668 34 R HA 0.443 4.781 4.340 -0.003 0.000 0.279 34 R C -0.614 175.615 176.300 -0.118 0.000 0.976 34 R CA -0.988 54.941 56.100 -0.286 0.000 0.978 34 R CB 1.021 31.076 30.300 -0.409 0.000 1.133 34 R HN 0.635 nan 8.270 nan 0.000 0.484 35 H N 0.194 119.308 119.070 0.074 0.000 2.826 35 H HA -0.142 4.413 4.556 -0.002 0.000 0.306 35 H C -0.451 175.009 175.328 0.221 0.000 1.235 35 H CA 0.213 56.348 56.048 0.145 0.000 1.150 35 H CB -1.788 28.072 29.762 0.162 0.000 1.409 35 H HN 0.461 nan 8.280 nan 0.000 0.420 36 L N 0.798 122.157 121.223 0.225 0.000 2.513 36 L HA 0.004 4.342 4.340 -0.003 0.000 0.272 36 L C 1.628 178.657 176.870 0.265 0.000 1.187 36 L CA 0.666 55.636 54.840 0.218 0.000 0.895 36 L CB 0.513 42.628 42.059 0.093 0.000 1.147 36 L HN 0.293 nan 8.230 nan 0.000 0.483 37 D N 2.387 122.978 120.400 0.319 0.000 2.840 37 D HA 0.061 4.699 4.640 -0.003 0.000 0.277 37 D C -0.201 176.358 176.300 0.432 0.000 1.066 37 D CA 0.422 54.667 54.000 0.408 0.000 0.979 37 D CB 0.730 41.908 40.800 0.630 0.000 1.157 37 D HN 0.538 nan 8.370 nan 0.000 0.466 38 W N 0.754 122.130 121.300 0.127 0.000 3.042 38 W HA 0.545 5.203 4.660 -0.003 0.000 0.342 38 W C -1.817 174.801 176.519 0.166 0.000 1.240 38 W CA -1.184 56.201 57.345 0.066 0.000 1.166 38 W CB 0.335 29.746 29.460 -0.081 0.000 1.469 38 W HN -0.135 nan 8.180 nan 0.000 0.579 39 F N 0.035 119.994 119.950 0.015 0.000 2.588 39 F HA 0.804 5.329 4.527 -0.004 0.000 0.310 39 F C -1.165 174.697 175.800 0.103 0.000 1.082 39 F CA -1.601 56.344 58.000 -0.093 0.000 0.929 39 F CB 2.072 41.048 39.000 -0.040 0.000 1.254 39 F HN 0.476 nan 8.300 nan 0.000 0.455 40 E N 2.017 122.348 120.200 0.217 0.000 2.224 40 E HA 0.518 4.866 4.350 -0.003 0.000 0.265 40 E C -1.425 175.307 176.600 0.221 0.000 0.878 40 E CA -1.203 55.302 56.400 0.175 0.000 0.759 40 E CB 2.828 32.632 29.700 0.173 0.000 1.164 40 E HN 0.564 nan 8.360 nan 0.000 0.414 41 V N 4.194 124.234 119.914 0.210 0.000 2.455 41 V HA 0.039 4.157 4.120 -0.003 0.000 0.273 41 V C 0.729 176.887 176.094 0.106 0.000 1.045 41 V CA 0.027 62.429 62.300 0.171 0.000 0.976 41 V CB 1.015 32.939 31.823 0.168 0.000 0.993 41 V HN 0.623 nan 8.190 nan 0.000 0.475 42 K N 2.699 123.151 120.400 0.087 0.000 2.168 42 K HA 0.246 4.564 4.320 -0.003 0.000 0.201 42 K C 0.405 177.037 176.600 0.054 0.000 1.049 42 K CA 0.924 57.249 56.287 0.064 0.000 0.974 42 K CB 0.322 32.856 32.500 0.056 0.000 0.792 42 K HN 0.835 nan 8.250 nan 0.000 0.463 43 E N -0.775 119.458 120.200 0.054 0.000 2.413 43 E HA 0.459 4.807 4.350 -0.003 0.000 0.277 43 E C -1.022 175.610 176.600 0.054 0.000 0.958 43 E CA -0.579 55.850 56.400 0.048 0.000 0.779 43 E CB 2.583 32.306 29.700 0.039 0.000 1.278 43 E HN -0.150 nan 8.360 nan 0.000 0.456 44 I N 1.923 122.526 120.570 0.056 0.000 2.478 44 I HA 0.457 4.625 4.170 -0.003 0.000 0.287 44 I C -0.395 175.763 176.117 0.068 0.000 1.042 44 I CA -0.488 60.855 61.300 0.071 0.000 1.067 44 I CB 1.338 39.385 38.000 0.078 0.000 1.233 44 I HN 0.547 nan 8.210 nan 0.000 0.431 45 R N 4.373 124.915 120.500 0.070 0.000 2.929 45 R HA 0.991 5.329 4.340 -0.003 0.000 0.259 45 R C -0.657 175.664 176.300 0.035 0.000 1.141 45 R CA -1.220 54.907 56.100 0.045 0.000 0.991 45 R CB 1.763 32.078 30.300 0.026 0.000 1.287 45 R HN 0.633 nan 8.270 nan 0.000 0.450 46 G N -0.413 108.380 108.800 -0.012 0.000 2.328 46 G HA2 0.387 4.345 3.960 -0.003 0.000 0.295 46 G HA3 0.387 4.345 3.960 -0.003 0.000 0.295 46 G C -1.379 173.475 174.900 -0.077 0.000 1.413 46 G CA -0.342 44.720 45.100 -0.063 0.000 0.817 46 G HN 0.801 nan 8.290 nan 0.000 0.546 47 T N -1.569 112.925 114.554 -0.100 0.000 2.925 47 T HA 0.770 5.118 4.350 -0.003 0.000 0.285 47 T C -0.112 174.526 174.700 -0.105 0.000 1.021 47 T CA -0.658 61.394 62.100 -0.080 0.000 1.042 47 T CB 1.676 70.508 68.868 -0.060 0.000 1.037 47 T HN 0.540 nan 8.240 nan 0.000 0.481 48 I N 1.550 122.074 120.570 -0.076 0.000 2.377 48 I HA 0.623 4.791 4.170 -0.003 0.000 0.293 48 I C 0.860 176.943 176.117 -0.056 0.000 0.987 48 I CA -0.693 60.562 61.300 -0.074 0.000 1.185 48 I CB 1.694 39.660 38.000 -0.056 0.000 1.341 48 I HN 0.963 nan 8.210 nan 0.000 0.455 49 G N 3.169 111.935 108.800 -0.058 0.000 3.016 49 G HA2 0.274 4.232 3.960 -0.003 0.000 0.270 49 G HA3 0.274 4.232 3.960 -0.003 0.000 0.270 49 G C 0.305 175.185 174.900 -0.033 0.000 1.352 49 G CA -0.266 44.809 45.100 -0.041 0.000 1.060 49 G HN 0.636 nan 8.290 nan 0.000 0.538 50 E N -0.913 119.273 120.200 -0.024 0.000 2.160 50 E HA -0.122 4.226 4.350 -0.003 0.000 0.195 50 E C 2.221 178.810 176.600 -0.017 0.000 0.991 50 E CA 1.165 57.554 56.400 -0.018 0.000 0.810 50 E CB -0.028 29.664 29.700 -0.014 0.000 0.742 50 E HN 0.397 nan 8.360 nan 0.000 0.466 51 A N -0.173 122.635 122.820 -0.020 0.000 2.379 51 A HA 0.421 4.739 4.320 -0.003 0.000 0.236 51 A C 0.890 178.461 177.584 -0.021 0.000 1.272 51 A CA 0.847 52.874 52.037 -0.015 0.000 0.886 51 A CB 0.243 19.237 19.000 -0.010 0.000 0.962 51 A HN 0.374 nan 8.150 nan 0.000 0.504 52 G N -1.127 107.653 108.800 -0.033 0.000 2.715 52 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.221 52 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.221 52 G C -0.160 174.689 174.900 -0.085 0.000 1.204 52 G CA -0.344 44.728 45.100 -0.045 0.000 1.063 52 G HN 0.737 nan 8.290 nan 0.000 0.586 53 V N 2.815 122.652 119.914 -0.129 0.000 2.540 53 V HA 0.253 4.371 4.120 -0.003 0.000 0.297 53 V C 1.706 177.676 176.094 -0.208 0.000 1.024 53 V CA 1.649 63.793 62.300 -0.261 0.000 1.105 53 V CB 1.231 32.728 31.823 -0.543 0.000 0.938 53 V HN 0.821 nan 8.190 nan 0.000 0.482 54 K N 3.593 123.881 120.400 -0.185 0.000 2.056 54 K HA 0.122 4.440 4.320 -0.003 0.000 0.205 54 K C 0.734 177.259 176.600 -0.124 0.000 1.035 54 K CA 0.555 56.773 56.287 -0.115 0.000 0.955 54 K CB 0.363 32.815 32.500 -0.079 0.000 0.769 54 K HN 0.813 nan 8.250 nan 0.000 0.447 55 E N -0.191 119.916 120.200 -0.156 0.000 2.263 55 E HA 0.146 4.494 4.350 -0.003 0.000 0.268 55 E C -1.673 174.842 176.600 -0.142 0.000 0.884 55 E CA -0.662 55.680 56.400 -0.097 0.000 0.766 55 E CB 0.983 30.661 29.700 -0.037 0.000 1.196 55 E HN 0.031 nan 8.360 nan 0.000 0.416 56 Y N 2.093 122.389 120.300 -0.008 0.000 2.309 56 Y HA 0.226 4.774 4.550 -0.004 0.000 0.327 56 Y C 0.208 176.103 175.900 -0.010 0.000 1.172 56 Y CA 0.022 58.118 58.100 -0.007 0.000 1.280 56 Y CB 1.361 39.816 38.460 -0.007 0.000 1.234 56 Y HN 0.396 nan 8.280 nan 0.000 0.512 57 Q N 2.204 122.088 119.800 0.140 0.000 2.290 57 Q HA 0.551 4.889 4.340 -0.003 0.000 0.269 57 Q C -1.593 174.450 176.000 0.072 0.000 1.016 57 Q CA -0.772 55.076 55.803 0.075 0.000 0.754 57 Q CB 2.481 31.242 28.738 0.038 0.000 1.247 57 Q HN 0.394 nan 8.270 nan 0.000 0.451 58 V N 3.097 123.040 119.914 0.049 0.000 2.350 58 V HA 0.293 4.411 4.120 -0.003 0.000 0.285 58 V C -0.132 175.976 176.094 0.023 0.000 1.014 58 V CA -0.792 61.530 62.300 0.037 0.000 0.831 58 V CB 1.558 33.390 31.823 0.016 0.000 1.000 58 V HN 0.540 nan 8.190 nan 0.000 0.433 59 V N 7.444 127.379 119.914 0.034 0.000 2.488 59 V HA 0.497 4.615 4.120 -0.003 0.000 0.277 59 V C 0.014 176.135 176.094 0.045 0.000 1.046 59 V CA -0.095 62.224 62.300 0.031 0.000 0.986 59 V CB 0.862 32.705 31.823 0.033 0.000 0.989 59 V HN 0.781 nan 8.190 nan 0.000 0.475 60 L N 2.043 123.290 121.223 0.040 0.000 2.469 60 L HA 0.810 5.148 4.340 -0.003 0.000 0.256 60 L C -0.768 176.134 176.870 0.053 0.000 1.006 60 L CA -0.934 53.949 54.840 0.072 0.000 0.832 60 L CB 2.530 44.643 42.059 0.089 0.000 1.421 60 L HN 0.390 nan 8.230 nan 0.000 0.410 61 E N 0.973 121.213 120.200 0.067 0.000 2.179 61 E HA 0.581 4.929 4.350 -0.003 0.000 0.275 61 E C -1.322 175.248 176.600 -0.050 0.000 0.945 61 E CA -0.932 55.475 56.400 0.012 0.000 0.792 61 E CB 2.994 32.704 29.700 0.016 0.000 1.125 61 E HN 0.421 nan 8.360 nan 0.000 0.397 62 V N 2.316 122.177 119.914 -0.088 0.000 2.357 62 V HA 0.431 4.549 4.120 -0.003 0.000 0.284 62 V C 0.354 176.274 176.094 -0.290 0.000 1.018 62 V CA -0.695 61.519 62.300 -0.142 0.000 0.841 62 V CB 1.565 33.381 31.823 -0.011 0.000 0.991 62 V HN 0.764 nan 8.190 nan 0.000 0.437 63 G N 4.432 112.682 108.800 -0.916 0.000 2.367 63 G HA2 0.752 4.710 3.960 -0.003 0.000 0.314 63 G HA3 0.752 4.710 3.960 -0.003 0.000 0.314 63 G C -1.028 173.640 174.900 -0.387 0.000 1.130 63 G CA -0.351 43.961 45.100 -1.313 0.000 0.864 63 G HN 0.720 nan 8.290 nan 0.000 0.486 64 F N -0.254 119.641 119.950 -0.092 0.000 2.631 64 F HA 0.695 5.221 4.527 -0.001 0.000 0.308 64 F C -0.364 175.628 175.800 0.320 0.000 1.097 64 F CA -1.690 56.410 58.000 0.166 0.000 0.952 64 F CB 1.666 40.708 39.000 0.071 0.000 1.307 64 F HN 0.541 nan 8.300 nan 0.000 0.450 65 R N 2.659 123.402 120.500 0.404 0.000 2.390 65 R HA 0.573 4.911 4.340 -0.003 0.000 0.291 65 R C -1.203 175.157 176.300 0.100 0.000 1.070 65 R CA -0.442 55.655 56.100 -0.005 0.000 1.014 65 R CB 0.683 30.883 30.300 -0.167 0.000 1.007 65 R HN 0.887 nan 8.270 nan 0.000 0.466 66 L N 3.424 124.610 121.223 -0.060 0.000 2.357 66 L HA 0.277 4.615 4.340 -0.003 0.000 0.273 66 L C 0.265 177.146 176.870 0.018 0.000 1.080 66 L CA -0.753 54.113 54.840 0.043 0.000 0.803 66 L CB 1.516 43.569 42.059 -0.010 0.000 1.174 66 L HN 0.568 nan 8.230 nan 0.000 0.443 67 E N 2.432 122.680 120.200 0.081 0.000 2.338 67 E HA 0.132 4.480 4.350 -0.003 0.000 0.272 67 E C -0.219 176.390 176.600 0.016 0.000 1.029 67 E CA -0.095 56.336 56.400 0.052 0.000 0.872 67 E CB 1.034 30.786 29.700 0.086 0.000 1.015 67 E HN 0.465 nan 8.360 nan 0.000 0.417 68 E N 0.000 120.196 120.200 -0.006 0.000 2.725 68 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 68 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 68 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440