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 2qto_1_D DATA FIRST_RESID 23 DATA SEQUENCE ALHWRAAGAA TVLLVIVLLA GSYLAVLAER GAPGAQLITY PRALWWSVET DATA SEQUENCE ATTVGYGDLY PVTLWGRCVA VVVMVAGITS FGLVTAALAT WFVGREQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.573 177.584 -0.019 0.000 1.274 23 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 23 A CB 0.000 18.877 19.000 -0.206 0.000 0.831 24 L N -0.653 120.527 121.223 -0.072 0.000 2.453 24 L HA 0.248 4.588 4.340 0.000 0.000 0.190 24 L C 2.370 179.310 176.870 0.117 0.000 1.093 24 L CA 1.960 56.805 54.840 0.007 0.000 0.834 24 L CB -0.812 41.238 42.059 -0.015 0.000 1.090 24 L HN 0.962 nan 8.230 nan 0.000 0.489 25 H N -2.128 116.977 119.070 0.058 0.000 2.353 25 H HA -0.283 4.273 4.556 0.000 0.000 0.298 25 H C 1.956 177.412 175.328 0.215 0.000 1.103 25 H CA 1.994 58.086 56.048 0.073 0.000 1.293 25 H CB -0.932 28.824 29.762 -0.010 0.000 1.372 25 H HN 0.564 nan 8.280 nan 0.000 0.501 26 W N 1.478 123.142 121.300 0.606 0.000 2.467 26 W HA -0.071 4.589 4.660 0.000 0.000 0.275 26 W C 2.960 179.501 176.519 0.037 0.000 1.239 26 W CA 0.976 58.444 57.345 0.205 0.000 1.266 26 W CB 0.246 29.825 29.460 0.198 0.000 1.112 26 W HN 0.384 nan 8.180 nan 0.000 0.576 27 R N -0.605 120.049 120.500 0.257 0.000 2.175 27 R HA 0.245 4.585 4.340 0.000 0.000 0.202 27 R C 1.721 178.049 176.300 0.047 0.000 1.018 27 R CA 0.932 57.082 56.100 0.083 0.000 1.029 27 R CB -1.168 29.168 30.300 0.060 0.000 0.959 27 R HN 0.133 nan 8.270 nan 0.000 0.480 28 A N 1.109 123.976 122.820 0.078 0.000 1.930 28 A HA 0.283 4.603 4.320 0.000 0.000 0.217 28 A C 2.725 180.320 177.584 0.019 0.000 1.175 28 A CA 1.706 53.768 52.037 0.042 0.000 0.627 28 A CB -0.688 18.345 19.000 0.055 0.000 0.815 28 A HN 0.818 nan 8.150 nan 0.000 0.443 29 A N -0.329 122.518 122.820 0.044 0.000 1.855 29 A HA 0.152 4.472 4.320 0.000 0.000 0.215 29 A C 2.457 180.001 177.584 -0.067 0.000 1.191 29 A CA 1.835 53.871 52.037 -0.001 0.000 0.613 29 A CB -1.519 17.509 19.000 0.047 0.000 0.829 29 A HN 0.778 nan 8.150 nan 0.000 0.442 30 G N -0.601 108.147 108.800 -0.086 0.000 2.475 30 G HA2 -0.034 3.927 3.960 0.000 0.000 0.220 30 G HA3 -0.034 3.927 3.960 0.000 0.000 0.220 30 G C 1.597 176.435 174.900 -0.102 0.000 1.125 30 G CA 1.534 46.557 45.100 -0.128 0.000 0.755 30 G HN 0.844 nan 8.290 nan 0.000 0.565 31 A N 0.685 123.461 122.820 -0.073 0.000 1.970 31 A HA 0.515 4.835 4.320 0.000 0.000 0.216 31 A C 2.718 180.258 177.584 -0.074 0.000 1.170 31 A CA 1.629 53.627 52.037 -0.065 0.000 0.645 31 A CB -0.449 18.525 19.000 -0.044 0.000 0.816 31 A HN 0.663 nan 8.150 nan 0.000 0.447 32 A N 0.081 122.855 122.820 -0.078 0.000 1.969 32 A HA -0.072 4.248 4.320 0.000 0.000 0.218 32 A C 2.381 179.886 177.584 -0.133 0.000 1.169 32 A CA 2.283 54.265 52.037 -0.093 0.000 0.635 32 A CB -1.205 17.743 19.000 -0.086 0.000 0.810 32 A HN 0.698 nan 8.150 nan 0.000 0.445 33 T N -2.814 111.647 114.554 -0.154 0.000 2.904 33 T HA -0.052 4.298 4.350 0.000 0.000 0.267 33 T C 1.621 176.236 174.700 -0.142 0.000 1.059 33 T CA 1.334 63.322 62.100 -0.188 0.000 1.137 33 T CB -0.583 68.167 68.868 -0.197 0.000 0.879 33 T HN 0.072 nan 8.240 nan 0.000 0.467 34 V N 1.096 120.941 119.914 -0.114 0.000 2.515 34 V HA 0.049 4.170 4.120 0.000 0.000 0.250 34 V C 2.551 178.592 176.094 -0.088 0.000 1.058 34 V CA 1.152 63.396 62.300 -0.093 0.000 1.064 34 V CB -0.730 31.045 31.823 -0.080 0.000 0.675 34 V HN 0.400 nan 8.190 nan 0.000 0.461 35 L N -0.873 120.297 121.223 -0.090 0.000 2.156 35 L HA -0.071 4.269 4.340 0.000 0.000 0.208 35 L C 2.235 179.051 176.870 -0.090 0.000 1.095 35 L CA 1.064 55.856 54.840 -0.081 0.000 0.770 35 L CB -0.078 41.937 42.059 -0.072 0.000 0.914 35 L HN 0.292 nan 8.230 nan 0.000 0.439 36 L N -1.187 119.968 121.223 -0.114 0.000 2.056 36 L HA -0.158 4.182 4.340 0.000 0.000 0.207 36 L C 2.298 179.108 176.870 -0.100 0.000 1.078 36 L CA 1.569 56.336 54.840 -0.121 0.000 0.749 36 L CB -0.333 41.618 42.059 -0.181 0.000 0.901 36 L HN -0.002 nan 8.230 nan 0.000 0.433 37 V N -0.213 119.642 119.914 -0.098 0.000 2.332 37 V HA -0.336 3.784 4.120 0.000 0.000 0.248 37 V C 2.478 178.522 176.094 -0.084 0.000 1.055 37 V CA 2.191 64.442 62.300 -0.082 0.000 1.038 37 V CB -0.536 31.240 31.823 -0.078 0.000 0.651 37 V HN 0.409 nan 8.190 nan 0.000 0.450 38 I N -0.349 120.171 120.570 -0.085 0.000 2.118 38 I HA -0.259 3.912 4.170 0.000 0.000 0.241 38 I C 2.393 178.462 176.117 -0.079 0.000 1.070 38 I CA 1.578 62.827 61.300 -0.085 0.000 1.327 38 I CB -0.402 37.553 38.000 -0.074 0.000 1.034 38 I HN 0.148 nan 8.210 nan 0.000 0.405 39 V N 0.986 120.859 119.914 -0.068 0.000 2.407 39 V HA -0.269 3.851 4.120 0.000 0.000 0.248 39 V C 2.329 178.395 176.094 -0.045 0.000 1.055 39 V CA 1.560 63.827 62.300 -0.054 0.000 1.049 39 V CB -0.472 31.318 31.823 -0.056 0.000 0.662 39 V HN 0.350 nan 8.190 nan 0.000 0.455 40 L N -0.771 120.419 121.223 -0.056 0.000 1.976 40 L HA -0.200 4.141 4.340 0.000 0.000 0.209 40 L C 2.464 179.326 176.870 -0.013 0.000 1.071 40 L CA 1.778 56.595 54.840 -0.038 0.000 0.746 40 L CB -0.703 41.332 42.059 -0.041 0.000 0.890 40 L HN 0.289 nan 8.230 nan 0.000 0.432 41 L N -0.239 120.936 121.223 -0.079 0.000 2.042 41 L HA -0.218 4.122 4.340 0.000 0.000 0.210 41 L C 2.878 179.623 176.870 -0.208 0.000 1.076 41 L CA 1.319 56.037 54.840 -0.203 0.000 0.749 41 L CB -0.813 41.065 42.059 -0.301 0.000 0.893 41 L HN 0.277 nan 8.230 nan 0.000 0.432 42 A N 0.253 123.005 122.820 -0.114 0.000 1.930 42 A HA -0.071 4.249 4.320 0.000 0.000 0.217 42 A C 2.409 180.037 177.584 0.073 0.000 1.175 42 A CA 1.595 53.608 52.037 -0.040 0.000 0.627 42 A CB -1.121 17.855 19.000 -0.040 0.000 0.815 42 A HN 0.438 nan 8.150 nan 0.000 0.443 43 G N -0.662 108.190 108.800 0.087 0.000 2.404 43 G HA2 -0.111 3.849 3.960 0.000 0.000 0.215 43 G HA3 -0.111 3.849 3.960 0.000 0.000 0.215 43 G C 1.820 176.912 174.900 0.321 0.000 1.174 43 G CA 1.250 46.455 45.100 0.175 0.000 0.780 43 G HN 0.474 nan 8.290 nan 0.000 0.537 44 S N 0.212 116.116 115.700 0.341 0.000 2.353 44 S HA -0.140 4.330 4.470 0.000 0.000 0.222 44 S C 2.115 177.056 174.600 0.568 0.000 1.035 44 S CA 1.314 59.809 58.200 0.492 0.000 1.025 44 S CB -0.440 63.063 63.200 0.505 0.000 0.902 44 S HN 0.425 nan 8.310 nan 0.000 0.440 45 Y N 0.527 120.949 120.300 0.203 0.000 2.516 45 Y HA 0.192 4.742 4.550 0.000 0.000 0.291 45 Y C 1.903 177.952 175.900 0.248 0.000 1.131 45 Y CA -0.439 57.800 58.100 0.232 0.000 1.281 45 Y CB -0.478 37.940 38.460 -0.071 0.000 1.013 45 Y HN 0.167 nan 8.280 nan 0.000 0.554 46 L N -0.614 120.802 121.223 0.321 0.000 2.202 46 L HA 0.139 4.479 4.340 0.000 0.000 0.205 46 L C 2.327 179.303 176.870 0.177 0.000 1.083 46 L CA 1.402 56.365 54.840 0.205 0.000 0.790 46 L CB -0.744 41.398 42.059 0.138 0.000 0.942 46 L HN 0.046 nan 8.230 nan 0.000 0.452 47 A N -1.173 121.771 122.820 0.205 0.000 1.930 47 A HA -0.110 4.210 4.320 0.000 0.000 0.217 47 A C 2.227 179.825 177.584 0.024 0.000 1.175 47 A CA 1.737 53.837 52.037 0.105 0.000 0.627 47 A CB -0.914 18.142 19.000 0.092 0.000 0.815 47 A HN 0.243 nan 8.150 nan 0.000 0.443 48 V N 0.692 120.645 119.914 0.064 0.000 2.233 48 V HA -0.254 3.866 4.120 0.000 0.000 0.247 48 V C 2.553 178.614 176.094 -0.055 0.000 1.050 48 V CA 2.094 64.356 62.300 -0.063 0.000 1.010 48 V CB -0.937 30.750 31.823 -0.227 0.000 0.637 48 V HN 0.759 nan 8.190 nan 0.000 0.444 49 L N 1.082 122.319 121.223 0.023 0.000 2.353 49 L HA 0.076 4.416 4.340 0.000 0.000 0.220 49 L C 2.136 179.035 176.870 0.047 0.000 1.133 49 L CA 2.102 56.961 54.840 0.031 0.000 0.798 49 L CB -1.632 40.477 42.059 0.083 0.000 0.922 49 L HN 0.149 nan 8.230 nan 0.000 0.445 50 A N -0.814 122.044 122.820 0.064 0.000 1.970 50 A HA 0.020 4.340 4.320 0.000 0.000 0.216 50 A C 2.157 179.767 177.584 0.043 0.000 1.170 50 A CA 1.129 53.226 52.037 0.100 0.000 0.645 50 A CB -0.218 18.866 19.000 0.141 0.000 0.816 50 A HN 0.538 nan 8.150 nan 0.000 0.447 51 E N -1.130 119.058 120.200 -0.019 0.000 2.372 51 E HA 0.049 4.399 4.350 0.000 0.000 0.201 51 E C 2.003 178.557 176.600 -0.077 0.000 0.938 51 E CA -0.070 56.292 56.400 -0.064 0.000 0.944 51 E CB -0.044 29.580 29.700 -0.127 0.000 0.937 51 E HN 0.535 nan 8.360 nan 0.000 0.495 52 R N 0.644 121.095 120.500 -0.082 0.000 2.119 52 R HA -0.125 4.215 4.340 0.000 0.000 0.246 52 R C 1.907 178.163 176.300 -0.075 0.000 1.146 52 R CA 1.685 57.727 56.100 -0.097 0.000 0.962 52 R CB -0.240 29.992 30.300 -0.113 0.000 0.863 52 R HN 0.081 nan 8.270 nan 0.000 0.442 53 G N -1.411 107.356 108.800 -0.054 0.000 3.233 53 G HA2 0.366 4.326 3.960 0.000 0.000 0.227 53 G HA3 0.366 4.326 3.960 0.000 0.000 0.227 53 G C -0.344 174.530 174.900 -0.043 0.000 1.175 53 G CA 0.226 45.299 45.100 -0.044 0.000 0.781 53 G HN 0.393 nan 8.290 nan 0.000 0.542 54 A N 0.414 123.204 122.820 -0.050 0.000 2.299 54 A HA 0.746 5.066 4.320 0.000 0.000 0.332 54 A C -2.287 175.265 177.584 -0.053 0.000 1.131 54 A CA -1.487 50.521 52.037 -0.048 0.000 0.844 54 A CB 0.838 19.809 19.000 -0.048 0.000 1.251 54 A HN 0.025 nan 8.150 nan 0.000 0.486 55 P HA 0.303 nan 4.420 nan 0.000 0.235 55 P C 0.015 177.283 177.300 -0.053 0.000 1.720 55 P CA 0.629 63.703 63.100 -0.044 0.000 1.003 55 P CB -0.136 31.545 31.700 -0.032 0.000 1.968 56 G N -0.231 108.522 108.800 -0.077 0.000 2.690 56 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 56 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 56 G C -0.809 173.995 174.900 -0.160 0.000 1.403 56 G CA -0.546 44.487 45.100 -0.113 0.000 0.864 56 G HN 0.285 nan 8.290 nan 0.000 0.480 57 A N -0.205 122.466 122.820 -0.248 0.000 2.567 57 A HA 0.208 4.529 4.320 0.000 0.000 0.236 57 A C 1.211 178.656 177.584 -0.231 0.000 1.088 57 A CA 0.419 52.283 52.037 -0.289 0.000 0.776 57 A CB 0.020 18.701 19.000 -0.531 0.000 1.033 57 A HN 0.733 nan 8.150 nan 0.000 0.513 58 Q N -0.248 119.448 119.800 -0.173 0.000 2.541 58 Q HA 0.002 4.342 4.340 0.000 0.000 0.216 58 Q C -0.094 175.835 176.000 -0.120 0.000 0.968 58 Q CA 0.101 55.836 55.803 -0.114 0.000 0.989 58 Q CB -0.652 28.052 28.738 -0.055 0.000 0.991 58 Q HN 0.637 nan 8.270 nan 0.000 0.549 59 L N 1.826 122.935 121.223 -0.191 0.000 2.697 59 L HA -0.010 4.330 4.340 0.000 0.000 0.239 59 L C 1.190 177.957 176.870 -0.172 0.000 1.430 59 L CA 0.258 54.975 54.840 -0.206 0.000 1.193 59 L CB -0.529 41.314 42.059 -0.359 0.000 1.516 59 L HN 0.397 nan 8.230 nan 0.000 0.439 60 I N -3.649 116.831 120.570 -0.150 0.000 4.526 60 I HA 0.201 4.371 4.170 0.000 0.000 0.330 60 I C 0.544 176.533 176.117 -0.213 0.000 1.323 60 I CA -0.189 61.010 61.300 -0.168 0.000 1.218 60 I CB 1.032 38.953 38.000 -0.132 0.000 1.233 60 I HN 0.177 nan 8.210 nan 0.000 0.430 61 T N -2.997 111.449 114.554 -0.180 0.000 2.908 61 T HA 0.471 4.821 4.350 0.000 0.000 0.290 61 T C 0.334 174.941 174.700 -0.156 0.000 1.034 61 T CA -0.480 61.494 62.100 -0.210 0.000 1.010 61 T CB 1.648 70.460 68.868 -0.092 0.000 1.068 61 T HN 0.094 nan 8.240 nan 0.000 0.481 62 Y N 1.465 121.711 120.300 -0.090 0.000 2.114 62 Y HA 0.132 4.682 4.550 0.000 0.000 0.284 62 Y C -0.694 175.238 175.900 0.054 0.000 1.143 62 Y CA 0.869 58.903 58.100 -0.110 0.000 1.135 62 Y CB -2.164 36.073 38.460 -0.372 0.000 0.980 62 Y HN 0.524 nan 8.280 nan 0.000 0.499 63 P HA -0.112 nan 4.420 nan 0.000 0.229 63 P C 1.396 178.825 177.300 0.215 0.000 1.150 63 P CA 2.192 65.410 63.100 0.197 0.000 0.765 63 P CB -0.151 31.624 31.700 0.125 0.000 0.783 64 R N -0.669 119.957 120.500 0.211 0.000 2.225 64 R HA 0.465 4.805 4.340 0.000 0.000 0.194 64 R C 2.124 178.636 176.300 0.352 0.000 0.957 64 R CA 0.985 57.244 56.100 0.265 0.000 1.042 64 R CB -1.380 29.014 30.300 0.157 0.000 1.004 64 R HN 0.208 nan 8.270 nan 0.000 0.509 65 A N 1.128 124.132 122.820 0.307 0.000 1.968 65 A HA 0.122 4.442 4.320 0.000 0.000 0.217 65 A C 2.328 180.196 177.584 0.474 0.000 1.169 65 A CA 1.210 53.486 52.037 0.397 0.000 0.638 65 A CB -0.325 18.881 19.000 0.344 0.000 0.812 65 A HN 0.408 nan 8.150 nan 0.000 0.446 66 L N -1.507 119.961 121.223 0.409 0.000 2.017 66 L HA -0.215 4.125 4.340 0.000 0.000 0.208 66 L C 2.646 179.717 176.870 0.335 0.000 1.073 66 L CA 1.690 56.735 54.840 0.341 0.000 0.745 66 L CB -0.616 41.632 42.059 0.314 0.000 0.894 66 L HN 0.825 nan 8.230 nan 0.000 0.432 67 W N 0.207 121.631 121.300 0.205 0.000 2.402 67 W HA -0.267 4.393 4.660 0.000 0.000 0.286 67 W C 2.276 178.933 176.519 0.229 0.000 1.221 67 W CA 1.002 58.459 57.345 0.187 0.000 1.257 67 W CB -0.315 29.248 29.460 0.173 0.000 1.120 67 W HN 0.345 nan 8.180 nan 0.000 0.551 68 W N 2.163 123.450 121.300 -0.023 0.000 2.418 68 W HA -0.126 4.534 4.660 0.000 0.000 0.292 68 W C 2.542 178.987 176.519 -0.123 0.000 1.213 68 W CA 2.667 59.932 57.345 -0.133 0.000 1.283 68 W CB -0.730 28.741 29.460 0.019 0.000 1.119 68 W HN -0.289 nan 8.180 nan 0.000 0.542 69 S N 0.744 116.304 115.700 -0.233 0.000 2.353 69 S HA -0.250 4.220 4.470 0.000 0.000 0.222 69 S C 1.870 176.232 174.600 -0.396 0.000 1.035 69 S CA 2.133 60.064 58.200 -0.448 0.000 1.025 69 S CB -1.055 62.078 63.200 -0.111 0.000 0.902 69 S HN 0.163 nan 8.310 nan 0.000 0.440 70 V N 1.820 121.589 119.914 -0.241 0.000 2.287 70 V HA -0.218 3.902 4.120 0.000 0.000 0.248 70 V C 2.445 178.320 176.094 -0.365 0.000 1.053 70 V CA 2.040 64.213 62.300 -0.211 0.000 1.027 70 V CB -0.730 31.047 31.823 -0.076 0.000 0.646 70 V HN 0.508 nan 8.190 nan 0.000 0.447 71 E N -0.155 119.696 120.200 -0.582 0.000 2.130 71 E HA -0.233 4.117 4.350 0.000 0.000 0.196 71 E C 2.164 178.484 176.600 -0.466 0.000 0.998 71 E CA 1.962 57.994 56.400 -0.613 0.000 0.806 71 E CB -0.036 29.260 29.700 -0.673 0.000 0.738 71 E HN 0.667 nan 8.360 nan 0.000 0.459 72 T N -0.405 113.825 114.554 -0.540 0.000 2.939 72 T HA 0.120 4.470 4.350 0.000 0.000 0.254 72 T C 1.749 176.251 174.700 -0.330 0.000 1.041 72 T CA 0.683 62.493 62.100 -0.483 0.000 1.142 72 T CB 0.025 68.405 68.868 -0.813 0.000 0.874 72 T HN 0.252 nan 8.240 nan 0.000 0.452 73 A N 1.467 124.105 122.820 -0.303 0.000 1.969 73 A HA -0.056 4.264 4.320 0.000 0.000 0.218 73 A C 2.382 179.927 177.584 -0.065 0.000 1.169 73 A CA 1.598 53.548 52.037 -0.146 0.000 0.635 73 A CB -0.999 17.942 19.000 -0.099 0.000 0.810 73 A HN 0.447 nan 8.150 nan 0.000 0.445 74 T N -0.061 114.411 114.554 -0.137 0.000 3.055 74 T HA 0.022 4.372 4.350 0.000 0.000 0.265 74 T C 1.207 175.769 174.700 -0.230 0.000 1.111 74 T CA 1.663 63.641 62.100 -0.203 0.000 1.118 74 T CB -0.603 68.128 68.868 -0.227 0.000 0.909 74 T HN 1.277 nan 8.240 nan 0.000 0.501 75 T N -0.389 114.039 114.554 -0.210 0.000 4.146 75 T HA -0.211 4.139 4.350 0.000 0.000 0.336 75 T C 1.021 175.590 174.700 -0.218 0.000 0.762 75 T CA 0.585 62.572 62.100 -0.189 0.000 1.914 75 T CB -2.623 66.162 68.868 -0.139 0.000 1.897 75 T HN 0.263 nan 8.240 nan 0.000 0.862 76 V N 0.819 120.556 119.914 -0.296 0.000 2.346 76 V HA 0.300 4.420 4.120 0.000 0.000 0.244 76 V C 2.491 178.358 176.094 -0.378 0.000 1.037 76 V CA 1.417 63.489 62.300 -0.381 0.000 1.029 76 V CB -1.287 30.199 31.823 -0.563 0.000 0.663 76 V HN 1.928 nan 8.190 nan 0.000 0.454 77 G N -0.460 108.132 108.800 -0.348 0.000 2.354 77 G HA2 -0.298 3.662 3.960 0.000 0.000 0.278 77 G HA3 -0.298 3.662 3.960 0.000 0.000 0.278 77 G C 0.073 174.919 174.900 -0.090 0.000 0.953 77 G CA 0.672 45.670 45.100 -0.170 0.000 1.346 77 G HN 0.374 nan 8.290 nan 0.000 0.467 78 Y N 0.090 120.409 120.300 0.032 0.000 2.145 78 Y HA 0.165 4.716 4.550 0.000 0.000 0.286 78 Y C 2.756 178.725 175.900 0.115 0.000 1.145 78 Y CA 2.112 60.264 58.100 0.087 0.000 1.148 78 Y CB -0.139 38.411 38.460 0.150 0.000 0.981 78 Y HN 1.389 nan 8.280 nan 0.000 0.507 79 G N -0.818 108.182 108.800 0.332 0.000 2.231 79 G HA2 -0.272 3.688 3.960 0.000 0.000 0.206 79 G HA3 -0.272 3.688 3.960 0.000 0.000 0.206 79 G C 0.889 176.009 174.900 0.366 0.000 0.996 79 G CA 0.425 45.712 45.100 0.311 0.000 0.645 79 G HN 0.436 nan 8.290 nan 0.000 0.498 80 D N 0.431 121.033 120.400 0.336 0.000 2.310 80 D HA 0.128 4.768 4.640 0.000 0.000 0.212 80 D C 0.931 177.364 176.300 0.222 0.000 0.965 80 D CA 0.879 55.038 54.000 0.265 0.000 0.879 80 D CB 0.294 41.257 40.800 0.272 0.000 0.921 80 D HN 0.521 nan 8.370 nan 0.000 0.510 81 L N -0.590 120.801 121.223 0.280 0.000 2.505 81 L HA 0.465 4.805 4.340 0.000 0.000 0.259 81 L C -1.402 175.603 176.870 0.226 0.000 0.952 81 L CA -1.226 53.685 54.840 0.120 0.000 0.840 81 L CB 2.206 44.383 42.059 0.198 0.000 1.358 81 L HN 0.100 nan 8.230 nan 0.000 0.409 82 Y N 1.215 121.461 120.300 -0.091 0.000 2.732 82 Y HA 0.695 5.245 4.550 0.000 0.000 0.342 82 Y C -3.187 172.545 175.900 -0.280 0.000 1.203 82 Y CA -2.085 55.927 58.100 -0.146 0.000 1.092 82 Y CB 0.707 39.209 38.460 0.070 0.000 1.345 82 Y HN 0.248 nan 8.280 nan 0.000 0.458 83 P HA 0.354 nan 4.420 nan 0.000 0.281 83 P C -0.210 177.150 177.300 0.099 0.000 1.249 83 P CA -0.413 62.622 63.100 -0.108 0.000 0.810 83 P CB 2.626 34.269 31.700 -0.095 0.000 1.008 84 V N 0.068 119.992 119.914 0.016 0.000 3.502 84 V HA 0.079 4.199 4.120 0.000 0.000 0.288 84 V C 0.734 176.846 176.094 0.030 0.000 1.461 84 V CA 0.525 62.862 62.300 0.061 0.000 1.029 84 V CB 0.201 32.039 31.823 0.025 0.000 0.843 84 V HN 0.540 nan 8.190 nan 0.000 0.438 85 T N 0.963 115.526 114.554 0.016 0.000 2.909 85 T HA 0.331 4.681 4.350 0.000 0.000 0.289 85 T C 0.946 175.688 174.700 0.069 0.000 1.005 85 T CA -0.237 61.876 62.100 0.022 0.000 1.084 85 T CB 2.264 71.150 68.868 0.030 0.000 0.975 85 T HN 0.027 nan 8.240 nan 0.000 0.509 86 L N 1.233 122.476 121.223 0.032 0.000 2.017 86 L HA 0.039 4.379 4.340 0.000 0.000 0.208 86 L C 2.102 179.181 176.870 0.347 0.000 1.073 86 L CA 1.643 56.534 54.840 0.086 0.000 0.745 86 L CB -0.566 41.435 42.059 -0.097 0.000 0.894 86 L HN 0.760 nan 8.230 nan 0.000 0.432 87 W N -0.698 120.615 121.300 0.022 0.000 2.379 87 W HA -0.122 4.539 4.660 0.000 0.000 0.307 87 W C 2.276 178.818 176.519 0.038 0.000 1.200 87 W CA 0.388 57.751 57.345 0.030 0.000 1.297 87 W CB -0.496 28.977 29.460 0.023 0.000 1.140 87 W HN 0.350 nan 8.180 nan 0.000 0.507 88 G N 0.345 109.308 108.800 0.271 0.000 2.462 88 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 88 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 88 G C 1.434 176.422 174.900 0.147 0.000 1.121 88 G CA 0.586 45.763 45.100 0.128 0.000 0.758 88 G HN 0.219 nan 8.290 nan 0.000 0.559 89 R N -1.014 119.596 120.500 0.183 0.000 2.161 89 R HA 0.092 4.432 4.340 0.000 0.000 0.213 89 R C 2.519 178.939 176.300 0.200 0.000 1.055 89 R CA 0.539 56.754 56.100 0.192 0.000 0.996 89 R CB -0.359 30.036 30.300 0.159 0.000 0.901 89 R HN 0.364 nan 8.270 nan 0.000 0.456 90 C N -0.125 119.300 119.300 0.209 0.000 2.473 90 C HA -0.081 4.379 4.460 0.000 0.000 0.279 90 C C 2.587 177.649 174.990 0.120 0.000 1.250 90 C CA 0.584 59.686 59.018 0.141 0.000 1.713 90 C CB -0.644 27.142 27.740 0.077 0.000 2.066 90 C HN 0.268 nan 8.230 nan 0.000 0.474 91 V N 1.752 121.746 119.914 0.134 0.000 2.313 91 V HA -0.348 3.772 4.120 0.000 0.000 0.253 91 V C 2.642 178.889 176.094 0.256 0.000 1.070 91 V CA 2.462 64.868 62.300 0.177 0.000 1.057 91 V CB -1.469 30.494 31.823 0.234 0.000 0.653 91 V HN 0.656 nan 8.190 nan 0.000 0.450 92 A N -0.356 122.689 122.820 0.373 0.000 1.849 92 A HA -0.236 4.084 4.320 0.000 0.000 0.217 92 A C 2.413 180.079 177.584 0.137 0.000 1.202 92 A CA 2.508 54.773 52.037 0.379 0.000 0.629 92 A CB -1.066 18.211 19.000 0.461 0.000 0.834 92 A HN 0.309 nan 8.150 nan 0.000 0.447 93 V N -0.349 119.636 119.914 0.119 0.000 2.250 93 V HA -0.335 3.785 4.120 0.000 0.000 0.253 93 V C 2.626 178.735 176.094 0.026 0.000 1.065 93 V CA 2.405 64.740 62.300 0.060 0.000 1.039 93 V CB -0.848 31.011 31.823 0.060 0.000 0.647 93 V HN 0.411 nan 8.190 nan 0.000 0.446 94 V N 0.113 120.046 119.914 0.031 0.000 2.231 94 V HA -0.256 3.865 4.120 0.000 0.000 0.248 94 V C 2.536 178.617 176.094 -0.022 0.000 1.054 94 V CA 2.432 64.735 62.300 0.005 0.000 1.015 94 V CB -0.813 31.015 31.823 0.008 0.000 0.638 94 V HN 0.589 nan 8.190 nan 0.000 0.444 95 V N -1.179 118.711 119.914 -0.040 0.000 2.490 95 V HA -0.289 3.831 4.120 0.000 0.000 0.250 95 V C 2.157 178.176 176.094 -0.125 0.000 1.061 95 V CA 2.288 64.519 62.300 -0.114 0.000 1.064 95 V CB -0.557 31.117 31.823 -0.247 0.000 0.670 95 V HN 0.496 nan 8.190 nan 0.000 0.461 96 M N 0.969 120.509 119.600 -0.099 0.000 2.084 96 M HA -0.113 4.368 4.480 0.000 0.000 0.259 96 M C 2.383 178.658 176.300 -0.042 0.000 1.072 96 M CA 2.939 58.193 55.300 -0.078 0.000 1.107 96 M CB -0.823 31.751 32.600 -0.043 0.000 1.299 96 M HN 0.515 nan 8.290 nan 0.000 0.413 97 V N -1.256 118.644 119.914 -0.024 0.000 2.490 97 V HA -0.122 3.998 4.120 0.000 0.000 0.250 97 V C 2.393 178.481 176.094 -0.010 0.000 1.061 97 V CA 1.682 63.975 62.300 -0.011 0.000 1.064 97 V CB -1.738 30.081 31.823 -0.006 0.000 0.670 97 V HN 0.418 nan 8.190 nan 0.000 0.461 98 A N 1.395 124.200 122.820 -0.024 0.000 1.908 98 A HA -0.014 4.306 4.320 0.000 0.000 0.218 98 A C 2.387 179.958 177.584 -0.021 0.000 1.181 98 A CA 2.286 54.303 52.037 -0.033 0.000 0.627 98 A CB -1.532 17.438 19.000 -0.049 0.000 0.818 98 A HN 0.737 nan 8.150 nan 0.000 0.445 99 G N -0.068 108.735 108.800 0.005 0.000 2.414 99 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 99 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 99 G C 1.542 176.560 174.900 0.197 0.000 1.188 99 G CA 1.030 46.197 45.100 0.111 0.000 0.783 99 G HN 0.465 nan 8.290 nan 0.000 0.537 100 I N 0.694 121.320 120.570 0.093 0.000 2.099 100 I HA -0.211 3.959 4.170 0.000 0.000 0.239 100 I C 3.033 179.204 176.117 0.089 0.000 1.066 100 I CA 1.664 63.012 61.300 0.080 0.000 1.324 100 I CB -0.744 37.270 38.000 0.023 0.000 1.037 100 I HN 0.107 nan 8.210 nan 0.000 0.401 101 T N 0.445 115.026 114.554 0.045 0.000 2.622 101 T HA -0.197 4.154 4.350 0.000 0.000 0.266 101 T C 2.084 176.795 174.700 0.019 0.000 1.047 101 T CA 2.191 64.306 62.100 0.025 0.000 1.159 101 T CB -0.376 68.493 68.868 0.003 0.000 0.863 101 T HN 0.567 nan 8.240 nan 0.000 0.422 102 S N 0.800 116.489 115.700 -0.019 0.000 2.402 102 S HA -0.037 4.433 4.470 0.000 0.000 0.229 102 S C 1.775 176.299 174.600 -0.126 0.000 1.021 102 S CA 0.811 58.952 58.200 -0.099 0.000 0.974 102 S CB -0.822 62.267 63.200 -0.186 0.000 0.800 102 S HN 0.370 nan 8.310 nan 0.000 0.484 103 F N 2.634 122.565 119.950 -0.032 0.000 2.407 103 F HA 0.269 4.796 4.527 0.000 0.000 0.299 103 F C 2.546 178.335 175.800 -0.018 0.000 1.097 103 F CA 0.294 58.277 58.000 -0.028 0.000 1.422 103 F CB -0.830 38.148 39.000 -0.036 0.000 1.067 103 F HN 0.372 nan 8.300 nan 0.000 0.539 104 G N -0.321 108.568 108.800 0.149 0.000 2.394 104 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 104 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 104 G C 1.731 176.665 174.900 0.058 0.000 1.165 104 G CA 0.446 45.598 45.100 0.086 0.000 0.784 104 G HN 0.253 nan 8.290 nan 0.000 0.535 105 L N 0.477 121.722 121.223 0.036 0.000 2.043 105 L HA -0.115 4.225 4.340 0.000 0.000 0.212 105 L C 3.016 179.907 176.870 0.036 0.000 1.075 105 L CA 1.007 55.862 54.840 0.025 0.000 0.752 105 L CB -0.211 41.849 42.059 0.001 0.000 0.891 105 L HN 0.112 nan 8.230 nan 0.000 0.432 106 V N -1.713 118.223 119.914 0.037 0.000 2.515 106 V HA -0.262 3.858 4.120 0.000 0.000 0.250 106 V C 2.394 178.533 176.094 0.076 0.000 1.058 106 V CA 2.073 64.407 62.300 0.057 0.000 1.064 106 V CB -0.701 31.147 31.823 0.042 0.000 0.675 106 V HN 0.473 nan 8.190 nan 0.000 0.461 107 T N 0.338 114.936 114.554 0.073 0.000 2.777 107 T HA -0.100 4.250 4.350 0.000 0.000 0.266 107 T C 2.102 176.806 174.700 0.008 0.000 1.040 107 T CA 1.575 63.702 62.100 0.045 0.000 1.141 107 T CB -0.324 68.575 68.868 0.052 0.000 0.868 107 T HN 0.561 nan 8.240 nan 0.000 0.444 108 A N 1.449 124.279 122.820 0.016 0.000 1.908 108 A HA 0.094 4.414 4.320 0.000 0.000 0.218 108 A C 2.626 180.185 177.584 -0.041 0.000 1.181 108 A CA 1.961 53.998 52.037 -0.001 0.000 0.627 108 A CB -1.142 17.870 19.000 0.020 0.000 0.818 108 A HN 0.507 nan 8.150 nan 0.000 0.445 109 A N -0.218 122.587 122.820 -0.025 0.000 1.883 109 A HA -0.100 4.221 4.320 0.000 0.000 0.217 109 A C 2.150 179.537 177.584 -0.327 0.000 1.186 109 A CA 1.666 53.634 52.037 -0.116 0.000 0.624 109 A CB -0.661 18.436 19.000 0.161 0.000 0.822 109 A HN 0.490 nan 8.150 nan 0.000 0.444 110 L N -0.972 120.163 121.223 -0.146 0.000 2.217 110 L HA -0.101 4.239 4.340 0.000 0.000 0.211 110 L C 2.959 179.561 176.870 -0.446 0.000 1.107 110 L CA 0.782 55.466 54.840 -0.259 0.000 0.783 110 L CB -0.431 41.523 42.059 -0.174 0.000 0.919 110 L HN 0.423 nan 8.230 nan 0.000 0.442 111 A N 0.072 122.755 122.820 -0.228 0.000 1.969 111 A HA -0.172 4.148 4.320 0.000 0.000 0.218 111 A C 2.441 179.980 177.584 -0.074 0.000 1.169 111 A CA 2.007 53.976 52.037 -0.113 0.000 0.635 111 A CB -0.728 18.251 19.000 -0.034 0.000 0.810 111 A HN 0.489 nan 8.150 nan 0.000 0.445 112 T N -5.357 109.128 114.554 -0.115 0.000 3.035 112 T HA -0.119 4.231 4.350 0.000 0.000 0.259 112 T C 1.579 176.259 174.700 -0.033 0.000 1.078 112 T CA 1.109 63.190 62.100 -0.033 0.000 1.132 112 T CB -0.384 68.531 68.868 0.079 0.000 0.900 112 T HN 0.564 nan 8.240 nan 0.000 0.480 113 W N 1.269 122.279 121.300 -0.483 0.000 2.402 113 W HA 0.152 4.812 4.660 0.000 0.000 0.286 113 W C 1.124 177.609 176.519 -0.056 0.000 1.221 113 W CA 0.032 57.099 57.345 -0.463 0.000 1.257 113 W CB -0.558 28.363 29.460 -0.899 0.000 1.120 113 W HN 0.200 nan 8.180 nan 0.000 0.551 114 F N -0.542 119.230 119.950 -0.296 0.000 2.293 114 F HA -0.034 4.493 4.527 0.000 0.000 0.297 114 F C 2.355 178.032 175.800 -0.205 0.000 1.089 114 F CA 0.726 58.508 58.000 -0.364 0.000 1.377 114 F CB -1.388 37.446 39.000 -0.276 0.000 1.051 114 F HN -0.300 nan 8.300 nan 0.000 0.511 115 V N -0.254 119.701 119.914 0.069 0.000 2.548 115 V HA -0.133 3.987 4.120 0.000 0.000 0.249 115 V C 2.417 178.523 176.094 0.020 0.000 1.055 115 V CA 1.732 64.051 62.300 0.031 0.000 1.065 115 V CB -1.255 30.587 31.823 0.031 0.000 0.681 115 V HN 0.374 nan 8.190 nan 0.000 0.462 116 G N 0.119 108.941 108.800 0.038 0.000 3.028 116 G HA2 -0.091 3.869 3.960 0.000 0.000 0.205 116 G HA3 -0.091 3.869 3.960 0.000 0.000 0.205 116 G C 0.840 175.755 174.900 0.026 0.000 1.182 116 G CA -0.131 45.000 45.100 0.051 0.000 0.860 116 G HN 0.426 nan 8.290 nan 0.000 0.507 117 R N 0.393 120.884 120.500 -0.014 0.000 2.738 117 R HA 0.128 4.468 4.340 0.000 0.000 0.280 117 R C 0.694 176.969 176.300 -0.041 0.000 1.456 117 R CA -0.074 56.003 56.100 -0.037 0.000 1.612 117 R CB 0.379 30.625 30.300 -0.090 0.000 1.286 117 R HN 0.634 nan 8.270 nan 0.000 0.660 118 E N 0.114 120.301 120.200 -0.021 0.000 2.400 118 E HA -0.054 4.296 4.350 0.000 0.000 0.195 118 E C 0.399 176.987 176.600 -0.019 0.000 1.012 118 E CA -0.049 56.339 56.400 -0.021 0.000 0.875 118 E CB 0.324 30.017 29.700 -0.011 0.000 0.859 118 E HN 0.371 nan 8.360 nan 0.000 0.498 119 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 119 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 119 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 119 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481