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 2v19_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIAGTIGEA 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 3.958 3.960 -0.004 0.000 0.244 2 G C 0.000 174.866 174.900 -0.057 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 K N 1.071 121.429 120.400 -0.070 0.000 2.326 3 K HA 0.554 4.871 4.320 -0.004 0.000 0.275 3 K C -0.706 175.777 176.600 -0.194 0.000 1.018 3 K CA -0.042 56.136 56.287 -0.182 0.000 0.962 3 K CB 2.301 34.674 32.500 -0.210 0.000 0.953 3 K HN 0.047 nan 8.250 nan 0.000 0.475 4 V N 3.478 123.213 119.914 -0.299 0.000 2.588 4 V HA 0.329 4.447 4.120 -0.004 0.000 0.304 4 V C -1.028 174.839 176.094 -0.378 0.000 1.042 4 V CA -1.023 61.148 62.300 -0.214 0.000 0.877 4 V CB 0.748 32.508 31.823 -0.105 0.000 0.996 4 V HN 0.576 nan 8.190 nan 0.000 0.425 5 Y N 2.196 122.480 120.300 -0.028 0.000 2.496 5 Y HA 0.674 5.221 4.550 -0.004 0.000 0.331 5 Y C 0.200 175.972 175.900 -0.213 0.000 1.140 5 Y CA -0.759 57.289 58.100 -0.086 0.000 1.166 5 Y CB 1.748 40.285 38.460 0.129 0.000 1.249 5 Y HN 0.532 nan 8.280 nan 0.000 0.479 6 K N 1.546 121.710 120.400 -0.393 0.000 2.259 6 K HA 0.523 4.841 4.320 -0.004 0.000 0.249 6 K C -1.571 174.772 176.600 -0.429 0.000 0.942 6 K CA -0.845 55.183 56.287 -0.431 0.000 0.816 6 K CB 1.144 33.300 32.500 -0.573 0.000 1.155 6 K HN 0.612 nan 8.250 nan 0.000 0.428 7 K N 2.515 122.818 120.400 -0.162 0.000 2.274 7 K HA 0.338 4.656 4.320 -0.004 0.000 0.262 7 K C -0.941 175.671 176.600 0.019 0.000 0.961 7 K CA -0.968 55.264 56.287 -0.092 0.000 0.833 7 K CB 1.892 34.360 32.500 -0.053 0.000 1.102 7 K HN 0.447 nan 8.250 nan 0.000 0.436 8 V N -0.825 119.143 119.914 0.090 0.000 2.715 8 V HA 0.463 4.581 4.120 -0.004 0.000 0.310 8 V C -0.444 175.674 176.094 0.040 0.000 1.054 8 V CA -0.902 61.452 62.300 0.090 0.000 0.928 8 V CB 1.762 33.669 31.823 0.141 0.000 1.007 8 V HN 0.795 nan 8.190 nan 0.000 0.437 9 E N 2.875 123.094 120.200 0.031 0.000 2.115 9 E HA 0.602 4.950 4.350 -0.004 0.000 0.282 9 E C -1.258 175.350 176.600 0.012 0.000 0.987 9 E CA -0.489 55.923 56.400 0.021 0.000 0.797 9 E CB 1.220 30.934 29.700 0.024 0.000 1.086 9 E HN 0.739 nan 8.360 nan 0.000 0.397 10 L N 3.195 124.420 121.223 0.004 0.000 2.319 10 L HA 0.596 4.934 4.340 -0.004 0.000 0.267 10 L C -0.764 176.103 176.870 -0.005 0.000 1.011 10 L CA -1.278 53.557 54.840 -0.009 0.000 0.818 10 L CB 2.081 44.123 42.059 -0.029 0.000 1.316 10 L HN 0.283 nan 8.230 nan 0.000 0.432 11 V N 0.700 120.609 119.914 -0.008 0.000 2.409 11 V HA 0.470 4.588 4.120 -0.004 0.000 0.290 11 V C 0.409 176.497 176.094 -0.011 0.000 1.017 11 V CA -0.623 61.675 62.300 -0.003 0.000 0.841 11 V CB 1.293 33.120 31.823 0.005 0.000 1.003 11 V HN 0.860 nan 8.190 nan 0.000 0.426 12 G N 2.888 111.678 108.800 -0.016 0.000 2.444 12 G HA2 0.604 4.561 3.960 -0.004 0.000 0.268 12 G HA3 0.604 4.561 3.960 -0.004 0.000 0.268 12 G C 0.028 174.931 174.900 0.005 0.000 1.203 12 G CA 0.076 45.164 45.100 -0.021 0.000 0.835 12 G HN 0.802 nan 8.290 nan 0.000 0.543 13 T N -2.005 112.554 114.554 0.008 0.000 2.906 13 T HA 0.757 5.105 4.350 -0.004 0.000 0.295 13 T C -0.489 174.233 174.700 0.038 0.000 1.061 13 T CA -0.719 61.401 62.100 0.032 0.000 1.000 13 T CB 2.112 70.993 68.868 0.022 0.000 1.103 13 T HN 1.193 nan 8.240 nan 0.000 0.486 14 S N 0.242 115.989 115.700 0.079 0.000 2.558 14 S HA 0.313 4.780 4.470 -0.004 0.000 0.277 14 S C -0.126 174.565 174.600 0.153 0.000 1.143 14 S CA -0.647 57.603 58.200 0.084 0.000 0.865 14 S CB 1.621 64.855 63.200 0.057 0.000 1.102 14 S HN 0.827 nan 8.310 nan 0.000 0.454 15 E N 1.447 121.714 120.200 0.112 0.000 2.442 15 E HA 0.050 4.397 4.350 -0.004 0.000 0.195 15 E C 0.984 177.701 176.600 0.195 0.000 1.030 15 E CA 0.334 56.809 56.400 0.125 0.000 0.869 15 E CB 0.258 29.991 29.700 0.055 0.000 0.857 15 E HN 0.676 nan 8.360 nan 0.000 0.505 16 E N 0.439 120.729 120.200 0.149 0.000 2.060 16 E HA 0.103 4.450 4.350 -0.004 0.000 0.189 16 E C 0.963 177.584 176.600 0.034 0.000 0.974 16 E CA 0.594 57.048 56.400 0.089 0.000 0.808 16 E CB 0.455 30.169 29.700 0.025 0.000 0.768 16 E HN 0.151 nan 8.360 nan 0.000 0.453 17 G N -0.977 107.759 108.800 -0.107 0.000 2.320 17 G HA2 0.172 4.130 3.960 -0.004 0.000 0.296 17 G HA3 0.172 4.130 3.960 -0.004 0.000 0.296 17 G C -0.084 174.488 174.900 -0.548 0.000 1.306 17 G CA -0.834 43.920 45.100 -0.577 0.000 0.836 17 G HN -0.004 nan 8.290 nan 0.000 0.517 18 L N -0.251 120.622 121.223 -0.584 0.000 1.988 18 L HA 0.018 4.356 4.340 -0.004 0.000 0.207 18 L C 2.845 179.624 176.870 -0.151 0.000 1.071 18 L CA 1.767 56.432 54.840 -0.291 0.000 0.744 18 L CB -0.473 41.462 42.059 -0.206 0.000 0.893 18 L HN 0.665 nan 8.230 nan 0.000 0.433 19 E N 0.471 120.592 120.200 -0.131 0.000 2.086 19 E HA -0.282 4.066 4.350 -0.004 0.000 0.200 19 E C 2.218 178.766 176.600 -0.087 0.000 1.012 19 E CA 1.742 58.092 56.400 -0.083 0.000 0.812 19 E CB -0.396 29.266 29.700 -0.063 0.000 0.743 19 E HN 0.483 nan 8.360 nan 0.000 0.453 20 A N 0.642 123.409 122.820 -0.089 0.000 1.933 20 A HA -0.123 4.195 4.320 -0.004 0.000 0.218 20 A C 2.335 179.886 177.584 -0.055 0.000 1.175 20 A CA 1.903 53.902 52.037 -0.063 0.000 0.628 20 A CB -0.790 18.184 19.000 -0.044 0.000 0.814 20 A HN 0.306 nan 8.150 nan 0.000 0.444 21 A N -0.010 122.780 122.820 -0.051 0.000 1.873 21 A HA -0.055 4.262 4.320 -0.004 0.000 0.215 21 A C 2.111 179.655 177.584 -0.066 0.000 1.186 21 A CA 1.467 53.487 52.037 -0.028 0.000 0.616 21 A CB -0.591 18.417 19.000 0.013 0.000 0.823 21 A HN 0.483 nan 8.150 nan 0.000 0.442 22 I N -0.386 120.124 120.570 -0.100 0.000 2.163 22 I HA -0.300 3.867 4.170 -0.004 0.000 0.243 22 I C 2.730 178.719 176.117 -0.213 0.000 1.085 22 I CA 1.350 62.539 61.300 -0.184 0.000 1.347 22 I CB -0.376 37.482 38.000 -0.236 0.000 1.044 22 I HN 0.348 nan 8.210 nan 0.000 0.408 23 Q N 0.553 120.256 119.800 -0.163 0.000 2.135 23 Q HA -0.197 4.141 4.340 -0.004 0.000 0.204 23 Q C 2.462 178.397 176.000 -0.109 0.000 0.981 23 Q CA 1.798 57.519 55.803 -0.137 0.000 0.856 23 Q CB -0.437 28.245 28.738 -0.092 0.000 0.902 23 Q HN 0.607 nan 8.270 nan 0.000 0.425 24 A N 1.274 124.042 122.820 -0.086 0.000 1.883 24 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 24 A C 2.381 179.918 177.584 -0.078 0.000 1.186 24 A CA 2.053 54.050 52.037 -0.066 0.000 0.624 24 A CB -0.775 18.198 19.000 -0.044 0.000 0.822 24 A HN 0.385 nan 8.150 nan 0.000 0.444 25 A N -0.280 122.484 122.820 -0.094 0.000 1.883 25 A HA -0.078 4.240 4.320 -0.004 0.000 0.217 25 A C 2.183 179.696 177.584 -0.117 0.000 1.186 25 A CA 1.615 53.593 52.037 -0.098 0.000 0.624 25 A CB -0.649 18.289 19.000 -0.105 0.000 0.822 25 A HN 0.487 nan 8.150 nan 0.000 0.444 26 L N -1.013 120.118 121.223 -0.154 0.000 2.093 26 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 26 L C 3.067 179.871 176.870 -0.110 0.000 1.085 26 L CA 0.901 55.651 54.840 -0.151 0.000 0.755 26 L CB -0.623 41.316 42.059 -0.199 0.000 0.904 26 L HN 0.448 nan 8.230 nan 0.000 0.435 27 A N 0.347 123.110 122.820 -0.096 0.000 1.933 27 A HA -0.241 4.077 4.320 -0.004 0.000 0.218 27 A C 2.373 179.912 177.584 -0.074 0.000 1.175 27 A CA 1.797 53.789 52.037 -0.075 0.000 0.628 27 A CB -0.415 18.548 19.000 -0.062 0.000 0.814 27 A HN 0.278 nan 8.150 nan 0.000 0.444 28 R N 0.166 120.620 120.500 -0.076 0.000 2.073 28 R HA 0.085 4.422 4.340 -0.004 0.000 0.229 28 R C 2.158 178.404 176.300 -0.091 0.000 1.120 28 R CA 1.807 57.864 56.100 -0.073 0.000 0.967 28 R CB -1.037 29.225 30.300 -0.063 0.000 0.862 28 R HN 0.350 nan 8.270 nan 0.000 0.436 29 A N 0.827 123.584 122.820 -0.106 0.000 1.948 29 A HA -0.223 4.094 4.320 -0.004 0.000 0.220 29 A C 2.245 179.738 177.584 -0.153 0.000 1.177 29 A CA 1.862 53.815 52.037 -0.140 0.000 0.636 29 A CB -0.649 18.264 19.000 -0.146 0.000 0.815 29 A HN 0.441 nan 8.150 nan 0.000 0.449 30 R N -0.495 119.933 120.500 -0.120 0.000 2.189 30 R HA -0.080 4.258 4.340 -0.004 0.000 0.223 30 R C 1.879 178.116 176.300 -0.105 0.000 1.092 30 R CA 1.573 57.606 56.100 -0.110 0.000 0.989 30 R CB -0.184 30.067 30.300 -0.081 0.000 0.876 30 R HN 0.468 nan 8.270 nan 0.000 0.457 31 K N -0.828 119.514 120.400 -0.096 0.000 2.148 31 K HA -0.049 4.269 4.320 -0.004 0.000 0.204 31 K C 1.413 177.959 176.600 -0.090 0.000 1.050 31 K CA 1.869 58.108 56.287 -0.081 0.000 0.942 31 K CB 0.353 32.813 32.500 -0.067 0.000 0.724 31 K HN 0.381 nan 8.250 nan 0.000 0.446 32 T N -3.095 111.390 114.554 -0.115 0.000 2.986 32 T HA 0.306 4.653 4.350 -0.004 0.000 0.264 32 T C 0.355 174.956 174.700 -0.166 0.000 0.964 32 T CA -0.448 61.583 62.100 -0.116 0.000 0.895 32 T CB 0.295 69.104 68.868 -0.100 0.000 1.163 32 T HN -0.136 nan 8.240 nan 0.000 0.517 33 L N 1.672 122.757 121.223 -0.231 0.000 2.334 33 L HA 0.659 4.997 4.340 -0.004 0.000 0.276 33 L C -0.053 176.642 176.870 -0.291 0.000 1.014 33 L CA -1.163 53.462 54.840 -0.358 0.000 0.815 33 L CB 1.988 43.675 42.059 -0.620 0.000 1.268 33 L HN -0.019 nan 8.230 nan 0.000 0.428 34 R N 1.257 121.596 120.500 -0.268 0.000 2.732 34 R HA 0.461 4.798 4.340 -0.004 0.000 0.278 34 R C -0.587 175.610 176.300 -0.171 0.000 0.976 34 R CA -0.944 54.966 56.100 -0.316 0.000 0.963 34 R CB 1.160 31.181 30.300 -0.464 0.000 1.150 34 R HN 0.646 nan 8.270 nan 0.000 0.478 35 H N -0.006 119.112 119.070 0.080 0.000 2.839 35 H HA -0.151 4.403 4.556 -0.003 0.000 0.298 35 H C -0.436 175.026 175.328 0.224 0.000 1.224 35 H CA 0.268 56.409 56.048 0.155 0.000 1.144 35 H CB -1.871 28.002 29.762 0.185 0.000 1.372 35 H HN 0.450 nan 8.280 nan 0.000 0.408 36 L N 0.991 122.331 121.223 0.195 0.000 2.540 36 L HA -0.036 4.302 4.340 -0.004 0.000 0.276 36 L C 1.314 178.327 176.870 0.238 0.000 1.212 36 L CA 0.705 55.657 54.840 0.188 0.000 0.893 36 L CB 0.394 42.484 42.059 0.051 0.000 1.138 36 L HN 0.126 nan 8.230 nan 0.000 0.491 37 D N 1.246 121.817 120.400 0.285 0.000 2.766 37 D HA 0.110 4.748 4.640 -0.004 0.000 0.284 37 D C -0.272 176.277 176.300 0.415 0.000 1.050 37 D CA 0.487 54.707 54.000 0.368 0.000 0.945 37 D CB 0.544 41.655 40.800 0.518 0.000 1.272 37 D HN 0.560 nan 8.370 nan 0.000 0.482 38 W N 0.979 122.361 121.300 0.137 0.000 3.075 38 W HA 0.588 5.246 4.660 -0.004 0.000 0.334 38 W C -1.836 174.808 176.519 0.208 0.000 1.243 38 W CA -1.402 56.003 57.345 0.100 0.000 1.170 38 W CB 0.429 29.864 29.460 -0.042 0.000 1.452 38 W HN -0.157 nan 8.180 nan 0.000 0.572 39 F N 0.015 119.993 119.950 0.048 0.000 2.613 39 F HA 0.839 5.365 4.527 -0.001 0.000 0.314 39 F C -1.106 174.769 175.800 0.125 0.000 1.075 39 F CA -1.509 56.447 58.000 -0.072 0.000 0.945 39 F CB 2.106 41.083 39.000 -0.039 0.000 1.310 39 F HN 0.468 nan 8.300 nan 0.000 0.467 40 E N 1.487 121.805 120.200 0.196 0.000 2.256 40 E HA 0.513 4.861 4.350 -0.004 0.000 0.268 40 E C -1.545 175.171 176.600 0.193 0.000 0.877 40 E CA -1.178 55.308 56.400 0.143 0.000 0.757 40 E CB 2.974 32.769 29.700 0.158 0.000 1.183 40 E HN 0.540 nan 8.360 nan 0.000 0.418 41 V N 4.323 124.341 119.914 0.174 0.000 2.461 41 V HA 0.076 4.194 4.120 -0.004 0.000 0.275 41 V C 0.764 176.916 176.094 0.097 0.000 1.047 41 V CA -0.102 62.291 62.300 0.155 0.000 0.955 41 V CB 1.095 33.011 31.823 0.155 0.000 0.988 41 V HN 0.644 nan 8.190 nan 0.000 0.471 42 K N 2.940 123.389 120.400 0.082 0.000 2.240 42 K HA 0.282 4.600 4.320 -0.004 0.000 0.202 42 K C 0.329 176.960 176.600 0.052 0.000 1.053 42 K CA 0.729 57.052 56.287 0.061 0.000 0.973 42 K CB 0.491 33.024 32.500 0.055 0.000 0.924 42 K HN 0.791 nan 8.250 nan 0.000 0.477 43 E N 0.091 120.323 120.200 0.052 0.000 2.383 43 E HA 0.488 4.836 4.350 -0.004 0.000 0.275 43 E C -0.864 175.768 176.600 0.054 0.000 0.918 43 E CA -0.494 55.934 56.400 0.047 0.000 0.764 43 E CB 2.666 32.389 29.700 0.038 0.000 1.252 43 E HN -0.096 nan 8.360 nan 0.000 0.449 44 I N 1.621 122.225 120.570 0.056 0.000 2.418 44 I HA 0.705 4.872 4.170 -0.004 0.000 0.287 44 I C -0.471 175.686 176.117 0.066 0.000 1.008 44 I CA -0.494 60.847 61.300 0.070 0.000 1.104 44 I CB 1.573 39.619 38.000 0.078 0.000 1.264 44 I HN 0.667 nan 8.210 nan 0.000 0.438 45 A N 4.329 127.189 122.820 0.067 0.000 2.524 45 A HA 1.044 5.362 4.320 -0.004 0.000 0.289 45 A C -0.608 176.997 177.584 0.035 0.000 1.248 45 A CA -0.515 51.549 52.037 0.044 0.000 0.712 45 A CB 1.910 20.926 19.000 0.027 0.000 1.312 45 A HN 0.829 nan 8.150 nan 0.000 0.441 46 G N -1.383 107.411 108.800 -0.010 0.000 2.466 46 G HA2 0.634 4.591 3.960 -0.004 0.000 0.291 46 G HA3 0.634 4.591 3.960 -0.004 0.000 0.291 46 G C -0.613 174.243 174.900 -0.074 0.000 1.460 46 G CA 0.341 45.404 45.100 -0.063 0.000 0.791 46 G HN 1.522 nan 8.290 nan 0.000 0.505 47 T N -1.651 112.847 114.554 -0.093 0.000 2.927 47 T HA 0.781 5.129 4.350 -0.004 0.000 0.281 47 T C -0.022 174.617 174.700 -0.102 0.000 0.998 47 T CA -0.624 61.431 62.100 -0.076 0.000 1.019 47 T CB 1.568 70.401 68.868 -0.058 0.000 1.061 47 T HN 0.511 nan 8.240 nan 0.000 0.518 48 I N 0.724 121.250 120.570 -0.073 0.000 2.509 48 I HA 0.653 4.820 4.170 -0.004 0.000 0.293 48 I C 0.719 176.803 176.117 -0.054 0.000 1.020 48 I CA -0.818 60.439 61.300 -0.072 0.000 1.088 48 I CB 2.044 40.012 38.000 -0.054 0.000 1.267 48 I HN 0.970 nan 8.210 nan 0.000 0.430 49 G N 3.155 111.923 108.800 -0.054 0.000 3.262 49 G HA2 0.315 4.273 3.960 -0.004 0.000 0.229 49 G HA3 0.315 4.273 3.960 -0.004 0.000 0.229 49 G C 0.309 175.191 174.900 -0.031 0.000 1.280 49 G CA -0.179 44.898 45.100 -0.038 0.000 0.951 49 G HN 0.520 nan 8.290 nan 0.000 0.589 50 E N -0.153 120.033 120.200 -0.023 0.000 2.204 50 E HA -0.044 4.304 4.350 -0.004 0.000 0.194 50 E C 2.007 178.597 176.600 -0.016 0.000 0.989 50 E CA 1.048 57.438 56.400 -0.017 0.000 0.824 50 E CB 0.076 29.768 29.700 -0.013 0.000 0.756 50 E HN 0.367 nan 8.360 nan 0.000 0.477 51 A N 0.439 123.248 122.820 -0.020 0.000 2.423 51 A HA 0.494 4.812 4.320 -0.004 0.000 0.246 51 A C 1.093 178.664 177.584 -0.021 0.000 1.278 51 A CA 0.705 52.733 52.037 -0.015 0.000 0.903 51 A CB 0.114 19.108 19.000 -0.011 0.000 0.997 51 A HN 0.263 nan 8.150 nan 0.000 0.510 52 G N -1.021 107.760 108.800 -0.032 0.000 2.601 52 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.224 52 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.224 52 G C -0.097 174.751 174.900 -0.086 0.000 1.171 52 G CA -0.371 44.702 45.100 -0.046 0.000 1.009 52 G HN 0.794 nan 8.290 nan 0.000 0.589 53 V N 2.505 122.339 119.914 -0.133 0.000 2.509 53 V HA 0.209 4.327 4.120 -0.004 0.000 0.297 53 V C 1.796 177.765 176.094 -0.208 0.000 1.014 53 V CA 1.957 64.096 62.300 -0.269 0.000 1.127 53 V CB 0.977 32.464 31.823 -0.560 0.000 0.925 53 V HN 0.909 nan 8.190 nan 0.000 0.480 54 K N 4.124 124.417 120.400 -0.178 0.000 2.029 54 K HA 0.102 4.420 4.320 -0.004 0.000 0.205 54 K C 0.762 177.283 176.600 -0.132 0.000 1.042 54 K CA 0.878 57.095 56.287 -0.117 0.000 0.949 54 K CB 0.295 32.748 32.500 -0.079 0.000 0.740 54 K HN 0.759 nan 8.250 nan 0.000 0.442 55 E N -0.272 119.825 120.200 -0.172 0.000 2.246 55 E HA 0.176 4.524 4.350 -0.004 0.000 0.266 55 E C -1.613 174.887 176.600 -0.167 0.000 0.880 55 E CA -0.744 55.592 56.400 -0.107 0.000 0.762 55 E CB 1.101 30.774 29.700 -0.044 0.000 1.180 55 E HN 0.081 nan 8.360 nan 0.000 0.416 56 Y N 1.812 122.109 120.300 -0.004 0.000 2.319 56 Y HA 0.193 4.740 4.550 -0.005 0.000 0.328 56 Y C 0.327 176.224 175.900 -0.005 0.000 1.133 56 Y CA 0.016 58.114 58.100 -0.003 0.000 1.265 56 Y CB 1.013 39.472 38.460 -0.002 0.000 1.218 56 Y HN 0.308 nan 8.280 nan 0.000 0.508 57 Q N 2.332 122.216 119.800 0.140 0.000 2.290 57 Q HA 0.566 4.904 4.340 -0.004 0.000 0.269 57 Q C -1.578 174.467 176.000 0.075 0.000 1.016 57 Q CA -0.782 55.068 55.803 0.078 0.000 0.754 57 Q CB 2.500 31.262 28.738 0.041 0.000 1.247 57 Q HN 0.412 nan 8.270 nan 0.000 0.451 58 V N 3.011 122.958 119.914 0.055 0.000 2.378 58 V HA 0.316 4.434 4.120 -0.004 0.000 0.288 58 V C -0.170 175.944 176.094 0.033 0.000 1.016 58 V CA -0.819 61.509 62.300 0.047 0.000 0.840 58 V CB 1.679 33.523 31.823 0.035 0.000 0.994 58 V HN 0.528 nan 8.190 nan 0.000 0.431 59 V N 7.122 127.060 119.914 0.040 0.000 2.432 59 V HA 0.468 4.586 4.120 -0.004 0.000 0.271 59 V C -0.162 175.962 176.094 0.050 0.000 1.046 59 V CA -0.235 62.087 62.300 0.036 0.000 0.945 59 V CB 0.892 32.737 31.823 0.036 0.000 0.992 59 V HN 0.752 nan 8.190 nan 0.000 0.471 60 L N 2.843 124.091 121.223 0.043 0.000 2.409 60 L HA 0.762 5.100 4.340 -0.004 0.000 0.262 60 L C -0.521 176.380 176.870 0.052 0.000 0.992 60 L CA -0.725 54.159 54.840 0.073 0.000 0.817 60 L CB 1.917 44.032 42.059 0.093 0.000 1.350 60 L HN 0.426 nan 8.230 nan 0.000 0.411 61 E N 1.853 122.091 120.200 0.065 0.000 2.197 61 E HA 0.530 4.878 4.350 -0.004 0.000 0.281 61 E C -1.052 175.522 176.600 -0.043 0.000 0.995 61 E CA -0.722 55.687 56.400 0.014 0.000 0.808 61 E CB 2.633 32.346 29.700 0.022 0.000 1.093 61 E HN 0.501 nan 8.360 nan 0.000 0.394 62 V N 2.036 121.903 119.914 -0.079 0.000 2.417 62 V HA 0.485 4.602 4.120 -0.004 0.000 0.291 62 V C 0.444 176.382 176.094 -0.260 0.000 1.024 62 V CA -0.701 61.514 62.300 -0.141 0.000 0.861 62 V CB 1.791 33.588 31.823 -0.044 0.000 0.985 62 V HN 0.754 nan 8.190 nan 0.000 0.436 63 G N 4.222 112.585 108.800 -0.727 0.000 2.379 63 G HA2 0.778 4.736 3.960 -0.004 0.000 0.327 63 G HA3 0.778 4.736 3.960 -0.004 0.000 0.327 63 G C -1.123 173.599 174.900 -0.296 0.000 1.145 63 G CA -0.428 44.060 45.100 -1.019 0.000 0.905 63 G HN 0.719 nan 8.290 nan 0.000 0.466 64 F N 0.062 119.952 119.950 -0.101 0.000 2.613 64 F HA 0.718 5.244 4.527 -0.003 0.000 0.310 64 F C -0.326 175.667 175.800 0.320 0.000 1.085 64 F CA -1.704 56.389 58.000 0.154 0.000 0.945 64 F CB 1.763 40.811 39.000 0.079 0.000 1.298 64 F HN 0.526 nan 8.300 nan 0.000 0.455 65 R N 3.030 123.786 120.500 0.427 0.000 2.340 65 R HA 0.498 4.836 4.340 -0.004 0.000 0.300 65 R C -1.115 175.192 176.300 0.012 0.000 1.069 65 R CA -0.496 55.614 56.100 0.017 0.000 0.984 65 R CB 0.658 30.921 30.300 -0.062 0.000 1.003 65 R HN 0.910 nan 8.270 nan 0.000 0.459 66 L N 4.364 125.487 121.223 -0.165 0.000 2.367 66 L HA 0.147 4.484 4.340 -0.004 0.000 0.275 66 L C 0.596 177.443 176.870 -0.039 0.000 1.129 66 L CA 0.085 54.897 54.840 -0.048 0.000 0.839 66 L CB 1.060 43.055 42.059 -0.107 0.000 1.133 66 L HN 0.671 nan 8.230 nan 0.000 0.453 67 E N 1.991 122.226 120.200 0.058 0.000 2.369 67 E HA 0.105 4.453 4.350 -0.004 0.000 0.255 67 E C -0.546 176.057 176.600 0.005 0.000 1.172 67 E CA -0.695 55.723 56.400 0.030 0.000 0.932 67 E CB 0.742 30.506 29.700 0.107 0.000 1.040 67 E HN 0.347 nan 8.360 nan 0.000 0.454 68 E N 1.638 121.835 120.200 -0.004 0.000 2.194 68 E HA 0.103 4.451 4.350 -0.004 0.000 0.284 68 E C -0.454 176.150 176.600 0.007 0.000 1.035 68 E CA -0.225 56.171 56.400 -0.007 0.000 0.836 68 E CB 0.751 30.441 29.700 -0.016 0.000 1.070 68 E HN 0.439 nan 8.360 nan 0.000 0.401 69 T N 0.000 114.558 114.554 0.007 0.000 0.000 69 T HA 0.000 4.348 4.350 -0.004 0.000 0.000 69 T CA 0.000 62.104 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