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_C 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 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.878 174.900 -0.036 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 K N 0.227 120.595 120.400 -0.053 0.000 2.469 3 K HA 0.450 4.769 4.320 -0.001 0.000 0.274 3 K C 0.035 176.523 176.600 -0.187 0.000 0.983 3 K CA 0.166 56.359 56.287 -0.157 0.000 0.974 3 K CB 0.873 33.258 32.500 -0.192 0.000 0.913 3 K HN 0.281 nan 8.250 nan 0.000 0.493 4 V N 4.141 123.869 119.914 -0.309 0.000 2.656 4 V HA 0.370 4.489 4.120 -0.001 0.000 0.307 4 V C -1.202 174.667 176.094 -0.374 0.000 1.051 4 V CA -0.836 61.345 62.300 -0.197 0.000 0.893 4 V CB 1.192 32.962 31.823 -0.089 0.000 0.999 4 V HN 0.618 nan 8.190 nan 0.000 0.426 5 Y N 2.222 122.528 120.300 0.011 0.000 2.549 5 Y HA 0.702 5.251 4.550 -0.001 0.000 0.339 5 Y C 0.097 175.893 175.900 -0.174 0.000 1.053 5 Y CA -0.861 57.224 58.100 -0.025 0.000 1.105 5 Y CB 1.967 40.541 38.460 0.191 0.000 1.258 5 Y HN 0.504 nan 8.280 nan 0.000 0.478 6 K N 1.359 121.542 120.400 -0.362 0.000 2.385 6 K HA 0.572 4.891 4.320 -0.001 0.000 0.248 6 K C -1.700 174.490 176.600 -0.683 0.000 0.955 6 K CA -0.887 55.090 56.287 -0.516 0.000 0.816 6 K CB 1.498 33.631 32.500 -0.612 0.000 1.250 6 K HN 0.654 nan 8.250 nan 0.000 0.434 7 K N 2.106 122.320 120.400 -0.311 0.000 2.345 7 K HA 0.427 4.747 4.320 -0.001 0.000 0.255 7 K C -1.390 175.193 176.600 -0.029 0.000 0.934 7 K CA -0.888 55.276 56.287 -0.205 0.000 0.801 7 K CB 2.307 34.750 32.500 -0.096 0.000 1.137 7 K HN 0.225 nan 8.250 nan 0.000 0.424 8 V N 2.202 122.168 119.914 0.087 0.000 2.628 8 V HA 0.251 4.371 4.120 -0.001 0.000 0.306 8 V C -0.463 175.662 176.094 0.052 0.000 1.045 8 V CA -0.775 61.594 62.300 0.115 0.000 0.905 8 V CB 1.782 33.725 31.823 0.200 0.000 0.997 8 V HN 0.736 nan 8.190 nan 0.000 0.436 9 E N 4.087 124.310 120.200 0.038 0.000 2.146 9 E HA 0.599 4.948 4.350 -0.001 0.000 0.282 9 E C -1.399 175.211 176.600 0.017 0.000 0.989 9 E CA -0.345 56.070 56.400 0.025 0.000 0.799 9 E CB 0.987 30.703 29.700 0.026 0.000 1.088 9 E HN 0.529 nan 8.360 nan 0.000 0.397 10 L N 3.199 124.427 121.223 0.009 0.000 2.301 10 L HA 0.611 4.950 4.340 -0.001 0.000 0.264 10 L C -0.852 176.017 176.870 -0.003 0.000 1.016 10 L CA -1.329 53.509 54.840 -0.004 0.000 0.821 10 L CB 2.152 44.198 42.059 -0.022 0.000 1.346 10 L HN 0.311 nan 8.230 nan 0.000 0.429 11 V N 0.561 120.472 119.914 -0.006 0.000 2.443 11 V HA 0.522 4.642 4.120 -0.001 0.000 0.293 11 V C 0.336 176.422 176.094 -0.012 0.000 1.021 11 V CA -0.568 61.731 62.300 -0.003 0.000 0.848 11 V CB 1.441 33.266 31.823 0.004 0.000 0.998 11 V HN 0.861 nan 8.190 nan 0.000 0.424 12 G N 2.726 111.514 108.800 -0.019 0.000 2.377 12 G HA2 0.641 4.601 3.960 -0.001 0.000 0.299 12 G HA3 0.641 4.601 3.960 -0.001 0.000 0.299 12 G C -0.041 174.857 174.900 -0.003 0.000 1.150 12 G CA -0.073 45.011 45.100 -0.027 0.000 0.847 12 G HN 0.784 nan 8.290 nan 0.000 0.501 13 T N -1.855 112.700 114.554 0.002 0.000 2.916 13 T HA 0.768 5.118 4.350 -0.001 0.000 0.292 13 T C -0.443 174.278 174.700 0.036 0.000 1.055 13 T CA -0.820 61.296 62.100 0.027 0.000 1.009 13 T CB 2.120 70.999 68.868 0.019 0.000 1.118 13 T HN 1.033 nan 8.240 nan 0.000 0.497 14 S N -0.119 115.628 115.700 0.079 0.000 2.542 14 S HA 0.295 4.764 4.470 -0.001 0.000 0.276 14 S C 0.123 174.820 174.600 0.162 0.000 1.148 14 S CA -0.665 57.587 58.200 0.088 0.000 0.886 14 S CB 1.635 64.871 63.200 0.059 0.000 1.109 14 S HN 0.815 nan 8.310 nan 0.000 0.458 15 E N 1.967 122.235 120.200 0.113 0.000 2.427 15 E HA -0.009 4.340 4.350 -0.001 0.000 0.196 15 E C 0.953 177.681 176.600 0.212 0.000 1.028 15 E CA 0.460 56.937 56.400 0.129 0.000 0.864 15 E CB 0.284 30.019 29.700 0.058 0.000 0.813 15 E HN 0.667 nan 8.360 nan 0.000 0.514 16 E N 0.462 120.758 120.200 0.160 0.000 2.057 16 E HA 0.114 4.463 4.350 -0.001 0.000 0.190 16 E C 1.011 177.593 176.600 -0.029 0.000 0.969 16 E CA 0.605 57.054 56.400 0.083 0.000 0.812 16 E CB 0.471 30.181 29.700 0.017 0.000 0.777 16 E HN 0.148 nan 8.360 nan 0.000 0.455 17 G N -0.822 107.866 108.800 -0.186 0.000 2.340 17 G HA2 0.197 4.157 3.960 -0.001 0.000 0.299 17 G HA3 0.197 4.157 3.960 -0.001 0.000 0.299 17 G C -0.065 174.577 174.900 -0.430 0.000 1.291 17 G CA -0.793 43.954 45.100 -0.590 0.000 0.841 17 G HN 0.004 nan 8.290 nan 0.000 0.500 18 L N -0.298 120.680 121.223 -0.408 0.000 2.044 18 L HA 0.060 4.399 4.340 -0.001 0.000 0.205 18 L C 2.791 179.594 176.870 -0.111 0.000 1.075 18 L CA 1.436 56.157 54.840 -0.198 0.000 0.747 18 L CB -0.351 41.619 42.059 -0.148 0.000 0.903 18 L HN 0.607 nan 8.230 nan 0.000 0.435 19 E N 0.661 120.798 120.200 -0.105 0.000 2.085 19 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 19 E C 2.277 178.826 176.600 -0.084 0.000 0.994 19 E CA 1.462 57.817 56.400 -0.075 0.000 0.801 19 E CB -0.356 29.312 29.700 -0.053 0.000 0.743 19 E HN 0.439 nan 8.360 nan 0.000 0.453 20 A N 0.886 123.656 122.820 -0.082 0.000 1.933 20 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 20 A C 2.341 179.891 177.584 -0.057 0.000 1.175 20 A CA 1.833 53.833 52.037 -0.062 0.000 0.628 20 A CB -0.776 18.197 19.000 -0.045 0.000 0.814 20 A HN 0.292 nan 8.150 nan 0.000 0.444 21 A N -0.055 122.734 122.820 -0.051 0.000 1.898 21 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 21 A C 2.100 179.637 177.584 -0.079 0.000 1.181 21 A CA 1.408 53.425 52.037 -0.033 0.000 0.620 21 A CB -0.564 18.442 19.000 0.009 0.000 0.819 21 A HN 0.488 nan 8.150 nan 0.000 0.442 22 I N -0.375 120.122 120.570 -0.120 0.000 2.179 22 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 22 I C 2.722 178.696 176.117 -0.238 0.000 1.088 22 I CA 1.293 62.456 61.300 -0.228 0.000 1.357 22 I CB -0.395 37.410 38.000 -0.325 0.000 1.051 22 I HN 0.350 nan 8.210 nan 0.000 0.409 23 Q N 0.656 120.353 119.800 -0.173 0.000 2.135 23 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 23 Q C 2.485 178.422 176.000 -0.105 0.000 0.981 23 Q CA 1.847 57.569 55.803 -0.135 0.000 0.856 23 Q CB -0.480 28.204 28.738 -0.090 0.000 0.902 23 Q HN 0.601 nan 8.270 nan 0.000 0.425 24 A N 1.363 124.133 122.820 -0.085 0.000 1.883 24 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 24 A C 2.387 179.926 177.584 -0.074 0.000 1.186 24 A CA 2.180 54.178 52.037 -0.064 0.000 0.624 24 A CB -0.803 18.171 19.000 -0.044 0.000 0.822 24 A HN 0.395 nan 8.150 nan 0.000 0.444 25 A N -0.430 122.335 122.820 -0.092 0.000 1.902 25 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 25 A C 2.183 179.703 177.584 -0.107 0.000 1.181 25 A CA 1.559 53.540 52.037 -0.094 0.000 0.623 25 A CB -0.583 18.355 19.000 -0.103 0.000 0.818 25 A HN 0.485 nan 8.150 nan 0.000 0.443 26 L N -1.045 120.095 121.223 -0.138 0.000 2.109 26 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 26 L C 3.102 179.916 176.870 -0.092 0.000 1.086 26 L CA 0.916 55.680 54.840 -0.127 0.000 0.760 26 L CB -0.670 41.295 42.059 -0.156 0.000 0.910 26 L HN 0.455 nan 8.230 nan 0.000 0.437 27 A N 0.458 123.229 122.820 -0.083 0.000 1.883 27 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 27 A C 2.366 179.910 177.584 -0.066 0.000 1.186 27 A CA 1.956 53.954 52.037 -0.065 0.000 0.624 27 A CB -0.468 18.499 19.000 -0.055 0.000 0.822 27 A HN 0.280 nan 8.150 nan 0.000 0.444 28 R N 0.169 120.628 120.500 -0.068 0.000 2.092 28 R HA 0.056 4.395 4.340 -0.001 0.000 0.231 28 R C 2.107 178.356 176.300 -0.084 0.000 1.119 28 R CA 1.829 57.889 56.100 -0.067 0.000 0.970 28 R CB -0.984 29.282 30.300 -0.058 0.000 0.864 28 R HN 0.377 nan 8.270 nan 0.000 0.440 29 A N 0.593 123.356 122.820 -0.096 0.000 1.933 29 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 29 A C 2.229 179.722 177.584 -0.152 0.000 1.175 29 A CA 1.475 53.434 52.037 -0.129 0.000 0.628 29 A CB -0.597 18.328 19.000 -0.125 0.000 0.814 29 A HN 0.372 nan 8.150 nan 0.000 0.444 30 R N -0.031 120.397 120.500 -0.119 0.000 2.193 30 R HA -0.111 4.229 4.340 -0.001 0.000 0.229 30 R C 1.741 177.974 176.300 -0.111 0.000 1.110 30 R CA 1.445 57.477 56.100 -0.112 0.000 0.988 30 R CB -0.167 30.087 30.300 -0.077 0.000 0.871 30 R HN 0.539 nan 8.270 nan 0.000 0.458 31 K N -0.963 119.378 120.400 -0.099 0.000 2.148 31 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 31 K C 1.552 178.091 176.600 -0.102 0.000 1.050 31 K CA 1.768 58.003 56.287 -0.087 0.000 0.942 31 K CB 0.233 32.692 32.500 -0.069 0.000 0.724 31 K HN 0.325 nan 8.250 nan 0.000 0.446 32 T N -2.815 111.661 114.554 -0.130 0.000 3.016 32 T HA 0.289 4.639 4.350 -0.001 0.000 0.271 32 T C 0.370 174.948 174.700 -0.203 0.000 0.968 32 T CA -0.433 61.585 62.100 -0.136 0.000 0.891 32 T CB 0.206 69.009 68.868 -0.108 0.000 1.149 32 T HN -0.131 nan 8.240 nan 0.000 0.524 33 L N 1.606 122.659 121.223 -0.284 0.000 2.346 33 L HA 0.690 5.029 4.340 -0.001 0.000 0.274 33 L C -0.252 176.386 176.870 -0.387 0.000 1.007 33 L CA -1.245 53.310 54.840 -0.476 0.000 0.818 33 L CB 2.225 43.819 42.059 -0.775 0.000 1.284 33 L HN -0.025 nan 8.230 nan 0.000 0.424 34 R N 1.169 121.441 120.500 -0.380 0.000 2.732 34 R HA 0.509 4.848 4.340 -0.001 0.000 0.278 34 R C -0.629 175.519 176.300 -0.254 0.000 0.976 34 R CA -0.967 54.892 56.100 -0.402 0.000 0.963 34 R CB 0.985 30.947 30.300 -0.563 0.000 1.150 34 R HN 0.611 nan 8.270 nan 0.000 0.478 35 H N 0.041 119.146 119.070 0.058 0.000 2.826 35 H HA -0.152 4.404 4.556 -0.001 0.000 0.306 35 H C -0.590 174.867 175.328 0.216 0.000 1.235 35 H CA 0.197 56.330 56.048 0.142 0.000 1.150 35 H CB -1.820 28.046 29.762 0.173 0.000 1.409 35 H HN 0.453 nan 8.280 nan 0.000 0.420 36 L N 1.157 122.492 121.223 0.186 0.000 2.534 36 L HA -0.016 4.323 4.340 -0.001 0.000 0.271 36 L C 1.284 178.298 176.870 0.240 0.000 1.178 36 L CA 0.574 55.529 54.840 0.192 0.000 0.907 36 L CB 0.425 42.521 42.059 0.061 0.000 1.164 36 L HN 0.166 nan 8.230 nan 0.000 0.482 37 D N 1.783 122.358 120.400 0.292 0.000 2.766 37 D HA 0.092 4.732 4.640 -0.001 0.000 0.284 37 D C -0.158 176.381 176.300 0.398 0.000 1.050 37 D CA 0.534 54.752 54.000 0.362 0.000 0.945 37 D CB 0.508 41.618 40.800 0.517 0.000 1.272 37 D HN 0.558 nan 8.370 nan 0.000 0.482 38 W N 1.019 122.391 121.300 0.120 0.000 3.047 38 W HA 0.596 5.256 4.660 -0.000 0.000 0.341 38 W C -1.720 174.900 176.519 0.167 0.000 1.225 38 W CA -1.383 55.999 57.345 0.060 0.000 1.150 38 W CB 0.477 29.892 29.460 -0.076 0.000 1.470 38 W HN -0.167 nan 8.180 nan 0.000 0.578 39 F N -0.085 119.896 119.950 0.050 0.000 2.613 39 F HA 0.825 5.352 4.527 -0.001 0.000 0.314 39 F C -1.135 174.741 175.800 0.126 0.000 1.075 39 F CA -1.593 56.368 58.000 -0.064 0.000 0.945 39 F CB 2.117 41.097 39.000 -0.033 0.000 1.310 39 F HN 0.488 nan 8.300 nan 0.000 0.467 40 E N 1.763 122.089 120.200 0.210 0.000 2.260 40 E HA 0.462 4.811 4.350 -0.001 0.000 0.266 40 E C -1.553 175.171 176.600 0.207 0.000 0.887 40 E CA -1.103 55.391 56.400 0.157 0.000 0.777 40 E CB 2.896 32.700 29.700 0.175 0.000 1.205 40 E HN 0.530 nan 8.360 nan 0.000 0.414 41 V N 3.999 124.034 119.914 0.202 0.000 2.488 41 V HA 0.053 4.172 4.120 -0.001 0.000 0.277 41 V C 0.824 176.981 176.094 0.106 0.000 1.046 41 V CA 0.251 62.654 62.300 0.173 0.000 0.986 41 V CB 0.961 32.888 31.823 0.173 0.000 0.989 41 V HN 0.693 nan 8.190 nan 0.000 0.475 42 K N 2.936 123.388 120.400 0.087 0.000 2.287 42 K HA 0.317 4.636 4.320 -0.001 0.000 0.199 42 K C 0.160 176.792 176.600 0.053 0.000 1.061 42 K CA 0.335 56.660 56.287 0.064 0.000 0.976 42 K CB 0.689 33.223 32.500 0.057 0.000 0.898 42 K HN 0.667 nan 8.250 nan 0.000 0.492 43 E N 0.613 120.846 120.200 0.054 0.000 2.366 43 E HA 0.407 4.756 4.350 -0.001 0.000 0.278 43 E C -1.343 175.289 176.600 0.053 0.000 0.923 43 E CA -0.488 55.940 56.400 0.047 0.000 0.761 43 E CB 2.751 32.474 29.700 0.038 0.000 1.231 43 E HN -0.035 nan 8.360 nan 0.000 0.443 44 I N 3.208 123.810 120.570 0.054 0.000 2.436 44 I HA 0.485 4.654 4.170 -0.001 0.000 0.289 44 I C -0.033 176.121 176.117 0.062 0.000 1.010 44 I CA -0.502 60.837 61.300 0.066 0.000 1.098 44 I CB 1.030 39.074 38.000 0.074 0.000 1.266 44 I HN 0.439 nan 8.210 nan 0.000 0.434 45 R N 4.325 124.863 120.500 0.062 0.000 2.929 45 R HA 0.971 5.310 4.340 -0.001 0.000 0.259 45 R C -0.675 175.644 176.300 0.031 0.000 1.141 45 R CA -1.197 54.927 56.100 0.040 0.000 0.991 45 R CB 1.931 32.244 30.300 0.023 0.000 1.287 45 R HN 0.652 nan 8.270 nan 0.000 0.450 46 G N -0.319 108.473 108.800 -0.014 0.000 2.349 46 G HA2 0.407 4.366 3.960 -0.001 0.000 0.294 46 G HA3 0.407 4.366 3.960 -0.001 0.000 0.294 46 G C -1.342 173.509 174.900 -0.080 0.000 1.380 46 G CA -0.268 44.792 45.100 -0.067 0.000 0.811 46 G HN 0.806 nan 8.290 nan 0.000 0.519 47 T N -1.871 112.617 114.554 -0.110 0.000 2.950 47 T HA 0.813 5.163 4.350 -0.001 0.000 0.288 47 T C -0.322 174.312 174.700 -0.110 0.000 1.035 47 T CA -0.722 61.326 62.100 -0.086 0.000 1.028 47 T CB 1.833 70.663 68.868 -0.064 0.000 1.109 47 T HN 0.588 nan 8.240 nan 0.000 0.514 48 I N 0.647 121.170 120.570 -0.078 0.000 2.545 48 I HA 0.657 4.826 4.170 -0.001 0.000 0.292 48 I C 0.656 176.741 176.117 -0.054 0.000 1.040 48 I CA -0.890 60.366 61.300 -0.074 0.000 1.068 48 I CB 2.205 40.170 38.000 -0.058 0.000 1.251 48 I HN 0.985 nan 8.210 nan 0.000 0.424 49 G N 2.655 111.423 108.800 -0.052 0.000 3.252 49 G HA2 0.263 4.222 3.960 -0.001 0.000 0.181 49 G HA3 0.263 4.222 3.960 -0.001 0.000 0.181 49 G C 0.249 175.132 174.900 -0.029 0.000 1.187 49 G CA -0.142 44.936 45.100 -0.036 0.000 0.886 49 G HN 0.619 nan 8.290 nan 0.000 0.615 50 E N -0.838 119.348 120.200 -0.022 0.000 2.216 50 E HA 0.059 4.408 4.350 -0.001 0.000 0.192 50 E C 2.412 179.003 176.600 -0.016 0.000 0.988 50 E CA 0.821 57.211 56.400 -0.017 0.000 0.834 50 E CB -0.047 29.646 29.700 -0.012 0.000 0.772 50 E HN 0.387 nan 8.360 nan 0.000 0.479 51 A N 0.384 123.193 122.820 -0.019 0.000 2.167 51 A HA 0.253 4.573 4.320 -0.001 0.000 0.214 51 A C 1.269 178.841 177.584 -0.020 0.000 1.151 51 A CA 1.242 53.270 52.037 -0.015 0.000 0.735 51 A CB -0.332 18.661 19.000 -0.013 0.000 0.802 51 A HN 0.452 nan 8.150 nan 0.000 0.467 52 G N -1.662 107.119 108.800 -0.032 0.000 2.594 52 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.217 52 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.217 52 G C -0.088 174.763 174.900 -0.082 0.000 1.163 52 G CA -0.364 44.710 45.100 -0.043 0.000 1.074 52 G HN 0.814 nan 8.290 nan 0.000 0.589 53 V N 2.577 122.416 119.914 -0.126 0.000 2.506 53 V HA 0.190 4.309 4.120 -0.001 0.000 0.296 53 V C 1.810 177.783 176.094 -0.202 0.000 1.004 53 V CA 1.982 64.127 62.300 -0.259 0.000 1.150 53 V CB 0.884 32.378 31.823 -0.549 0.000 0.911 53 V HN 0.930 nan 8.190 nan 0.000 0.476 54 K N 4.562 124.857 120.400 -0.176 0.000 2.020 54 K HA 0.023 4.343 4.320 -0.001 0.000 0.206 54 K C 0.690 177.212 176.600 -0.130 0.000 1.038 54 K CA 1.034 57.252 56.287 -0.114 0.000 0.947 54 K CB 0.280 32.732 32.500 -0.080 0.000 0.744 54 K HN 0.918 nan 8.250 nan 0.000 0.442 55 E N -0.873 119.228 120.200 -0.165 0.000 2.314 55 E HA 0.174 4.523 4.350 -0.001 0.000 0.272 55 E C -1.432 175.043 176.600 -0.207 0.000 0.884 55 E CA -0.998 55.327 56.400 -0.124 0.000 0.753 55 E CB 0.965 30.646 29.700 -0.031 0.000 1.213 55 E HN 0.020 nan 8.360 nan 0.000 0.432 56 Y N 1.196 121.492 120.300 -0.006 0.000 2.319 56 Y HA 0.229 4.779 4.550 -0.001 0.000 0.328 56 Y C 0.225 176.120 175.900 -0.008 0.000 1.133 56 Y CA -0.076 58.021 58.100 -0.005 0.000 1.265 56 Y CB 1.407 39.864 38.460 -0.005 0.000 1.218 56 Y HN 0.412 nan 8.280 nan 0.000 0.508 57 Q N 2.105 121.982 119.800 0.129 0.000 2.321 57 Q HA 0.644 4.983 4.340 -0.001 0.000 0.270 57 Q C -1.588 174.454 176.000 0.070 0.000 1.032 57 Q CA -0.929 54.916 55.803 0.071 0.000 0.784 57 Q CB 2.839 31.597 28.738 0.034 0.000 1.264 57 Q HN 0.407 nan 8.270 nan 0.000 0.448 58 V N 2.755 122.698 119.914 0.048 0.000 2.407 58 V HA 0.334 4.454 4.120 -0.001 0.000 0.291 58 V C -0.362 175.749 176.094 0.028 0.000 1.018 58 V CA -0.797 61.528 62.300 0.041 0.000 0.842 58 V CB 1.773 33.612 31.823 0.026 0.000 0.996 58 V HN 0.547 nan 8.190 nan 0.000 0.426 59 V N 7.037 126.974 119.914 0.037 0.000 2.432 59 V HA 0.586 4.705 4.120 -0.001 0.000 0.275 59 V C -0.188 175.935 176.094 0.049 0.000 1.043 59 V CA -0.272 62.048 62.300 0.034 0.000 0.925 59 V CB 1.101 32.944 31.823 0.034 0.000 0.985 59 V HN 0.766 nan 8.190 nan 0.000 0.466 60 L N 2.762 124.011 121.223 0.044 0.000 2.469 60 L HA 0.777 5.116 4.340 -0.001 0.000 0.256 60 L C -0.681 176.223 176.870 0.057 0.000 1.006 60 L CA -0.870 54.016 54.840 0.077 0.000 0.832 60 L CB 1.896 44.017 42.059 0.104 0.000 1.421 60 L HN 0.497 nan 8.230 nan 0.000 0.410 61 E N 0.688 120.929 120.200 0.069 0.000 2.204 61 E HA 0.687 5.036 4.350 -0.001 0.000 0.276 61 E C -1.258 175.319 176.600 -0.038 0.000 0.974 61 E CA -1.037 55.372 56.400 0.014 0.000 0.815 61 E CB 2.717 32.424 29.700 0.012 0.000 1.119 61 E HN 0.452 nan 8.360 nan 0.000 0.393 62 V N 1.962 121.828 119.914 -0.081 0.000 2.417 62 V HA 0.518 4.638 4.120 -0.001 0.000 0.291 62 V C 0.264 176.174 176.094 -0.306 0.000 1.024 62 V CA -0.618 61.597 62.300 -0.143 0.000 0.861 62 V CB 1.798 33.615 31.823 -0.011 0.000 0.985 62 V HN 0.778 nan 8.190 nan 0.000 0.436 63 G N 4.255 112.530 108.800 -0.874 0.000 2.379 63 G HA2 0.774 4.734 3.960 -0.001 0.000 0.327 63 G HA3 0.774 4.734 3.960 -0.001 0.000 0.327 63 G C -1.174 173.458 174.900 -0.446 0.000 1.145 63 G CA -0.386 43.925 45.100 -1.316 0.000 0.905 63 G HN 0.677 nan 8.290 nan 0.000 0.466 64 F N -0.190 119.684 119.950 -0.126 0.000 2.613 64 F HA 0.691 5.217 4.527 -0.001 0.000 0.310 64 F C -0.320 175.687 175.800 0.345 0.000 1.085 64 F CA -1.788 56.310 58.000 0.164 0.000 0.945 64 F CB 1.650 40.694 39.000 0.074 0.000 1.298 64 F HN 0.532 nan 8.300 nan 0.000 0.455 65 R N 2.954 123.748 120.500 0.490 0.000 2.389 65 R HA 0.492 4.831 4.340 -0.001 0.000 0.295 65 R C -1.051 175.332 176.300 0.138 0.000 1.075 65 R CA -0.422 55.724 56.100 0.075 0.000 1.005 65 R CB 0.521 30.780 30.300 -0.068 0.000 0.987 65 R HN 0.907 nan 8.270 nan 0.000 0.452 66 L N 3.897 125.100 121.223 -0.034 0.000 2.371 66 L HA 0.189 4.528 4.340 -0.001 0.000 0.272 66 L C 0.513 177.390 176.870 0.012 0.000 1.124 66 L CA -0.092 54.782 54.840 0.056 0.000 0.816 66 L CB 1.223 43.275 42.059 -0.012 0.000 1.129 66 L HN 0.663 nan 8.230 nan 0.000 0.448 67 E N 2.296 122.546 120.200 0.083 0.000 2.371 67 E HA 0.137 4.487 4.350 -0.001 0.000 0.257 67 E C -0.160 176.444 176.600 0.007 0.000 1.134 67 E CA -0.554 55.867 56.400 0.034 0.000 0.919 67 E CB 0.570 30.328 29.700 0.096 0.000 1.025 67 E HN 0.438 nan 8.360 nan 0.000 0.438 68 E N 0.000 120.194 120.200 -0.010 0.000 2.725 68 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 68 E CB 0.000 29.701 29.700 0.001 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440