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_C 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 0.000 177.549 177.584 -0.058 0.000 1.274 23 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 23 A CB 0.000 18.839 19.000 -0.269 0.000 0.831 24 L N -0.674 120.475 121.223 -0.123 0.000 2.453 24 L HA 0.250 4.590 4.340 0.000 0.000 0.190 24 L C 2.370 179.281 176.870 0.069 0.000 1.093 24 L CA 1.902 56.724 54.840 -0.029 0.000 0.834 24 L CB -0.795 41.242 42.059 -0.036 0.000 1.090 24 L HN 0.953 nan 8.230 nan 0.000 0.489 25 H N -2.090 117.012 119.070 0.052 0.000 2.353 25 H HA -0.284 4.272 4.556 0.000 0.000 0.298 25 H C 1.948 177.399 175.328 0.203 0.000 1.103 25 H CA 2.024 58.109 56.048 0.062 0.000 1.293 25 H CB -0.957 28.788 29.762 -0.028 0.000 1.372 25 H HN 0.568 nan 8.280 nan 0.000 0.501 26 W N 1.512 123.148 121.300 0.561 0.000 2.518 26 W HA -0.066 4.594 4.660 0.000 0.000 0.273 26 W C 2.981 179.524 176.519 0.039 0.000 1.247 26 W CA 0.985 58.470 57.345 0.233 0.000 1.288 26 W CB 0.255 29.834 29.460 0.198 0.000 1.107 26 W HN 0.376 nan 8.180 nan 0.000 0.586 27 R N -0.593 120.056 120.500 0.248 0.000 2.175 27 R HA 0.248 4.588 4.340 0.000 0.000 0.202 27 R C 1.714 178.042 176.300 0.047 0.000 1.018 27 R CA 0.930 57.078 56.100 0.080 0.000 1.029 27 R CB -1.164 29.166 30.300 0.050 0.000 0.959 27 R HN 0.132 nan 8.270 nan 0.000 0.480 28 A N 1.102 123.968 122.820 0.076 0.000 1.930 28 A HA 0.285 4.605 4.320 0.000 0.000 0.217 28 A C 2.722 180.321 177.584 0.025 0.000 1.175 28 A CA 1.701 53.763 52.037 0.042 0.000 0.627 28 A CB -0.682 18.349 19.000 0.053 0.000 0.815 28 A HN 0.815 nan 8.150 nan 0.000 0.443 29 A N -0.329 122.524 122.820 0.055 0.000 1.855 29 A HA 0.157 4.477 4.320 0.000 0.000 0.215 29 A C 2.459 180.013 177.584 -0.050 0.000 1.191 29 A CA 1.824 53.870 52.037 0.016 0.000 0.613 29 A CB -1.526 17.518 19.000 0.075 0.000 0.829 29 A HN 0.781 nan 8.150 nan 0.000 0.442 30 G N -0.584 108.176 108.800 -0.067 0.000 2.475 30 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 30 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 30 G C 1.592 176.437 174.900 -0.092 0.000 1.125 30 G CA 1.546 46.579 45.100 -0.112 0.000 0.755 30 G HN 0.849 nan 8.290 nan 0.000 0.565 31 A N 0.656 123.437 122.820 -0.065 0.000 2.021 31 A HA 0.521 4.841 4.320 0.000 0.000 0.216 31 A C 2.712 180.255 177.584 -0.068 0.000 1.163 31 A CA 1.619 53.620 52.037 -0.060 0.000 0.676 31 A CB -0.434 18.542 19.000 -0.040 0.000 0.818 31 A HN 0.663 nan 8.150 nan 0.000 0.453 32 A N 0.077 122.854 122.820 -0.072 0.000 1.969 32 A HA -0.068 4.252 4.320 0.000 0.000 0.218 32 A C 2.380 179.887 177.584 -0.128 0.000 1.169 32 A CA 2.269 54.253 52.037 -0.088 0.000 0.635 32 A CB -1.191 17.760 19.000 -0.081 0.000 0.810 32 A HN 0.694 nan 8.150 nan 0.000 0.445 33 T N -3.157 111.309 114.554 -0.147 0.000 2.904 33 T HA -0.043 4.307 4.350 0.000 0.000 0.267 33 T C 1.631 176.250 174.700 -0.135 0.000 1.059 33 T CA 1.286 63.278 62.100 -0.180 0.000 1.137 33 T CB -0.516 68.240 68.868 -0.186 0.000 0.879 33 T HN 0.035 nan 8.240 nan 0.000 0.467 34 V N 1.038 120.888 119.914 -0.107 0.000 2.515 34 V HA 0.015 4.135 4.120 0.000 0.000 0.250 34 V C 2.474 178.518 176.094 -0.083 0.000 1.058 34 V CA 1.232 63.479 62.300 -0.088 0.000 1.064 34 V CB -0.562 31.216 31.823 -0.075 0.000 0.675 34 V HN 0.393 nan 8.190 nan 0.000 0.461 35 L N -0.660 120.512 121.223 -0.085 0.000 2.179 35 L HA -0.017 4.323 4.340 0.000 0.000 0.208 35 L C 2.064 178.883 176.870 -0.085 0.000 1.096 35 L CA 1.535 56.329 54.840 -0.077 0.000 0.779 35 L CB -0.408 41.610 42.059 -0.069 0.000 0.922 35 L HN 0.276 nan 8.230 nan 0.000 0.443 36 L N -1.443 119.715 121.223 -0.109 0.000 2.056 36 L HA -0.121 4.219 4.340 0.000 0.000 0.207 36 L C 2.357 179.170 176.870 -0.095 0.000 1.078 36 L CA 1.624 56.395 54.840 -0.117 0.000 0.749 36 L CB -0.607 41.346 42.059 -0.177 0.000 0.901 36 L HN 0.065 nan 8.230 nan 0.000 0.433 37 V N -0.011 119.848 119.914 -0.092 0.000 2.332 37 V HA -0.339 3.782 4.120 0.000 0.000 0.248 37 V C 2.509 178.558 176.094 -0.076 0.000 1.055 37 V CA 2.240 64.496 62.300 -0.075 0.000 1.038 37 V CB -0.458 31.322 31.823 -0.071 0.000 0.651 37 V HN 0.440 nan 8.190 nan 0.000 0.450 38 I N -0.495 120.028 120.570 -0.077 0.000 2.118 38 I HA -0.263 3.907 4.170 0.000 0.000 0.241 38 I C 2.378 178.453 176.117 -0.070 0.000 1.070 38 I CA 1.568 62.822 61.300 -0.077 0.000 1.327 38 I CB -0.585 37.375 38.000 -0.068 0.000 1.034 38 I HN 0.146 nan 8.210 nan 0.000 0.405 39 V N 1.212 121.090 119.914 -0.061 0.000 2.407 39 V HA -0.248 3.872 4.120 0.000 0.000 0.248 39 V C 2.368 178.441 176.094 -0.036 0.000 1.055 39 V CA 1.544 63.816 62.300 -0.046 0.000 1.049 39 V CB -0.499 31.293 31.823 -0.051 0.000 0.662 39 V HN 0.347 nan 8.190 nan 0.000 0.455 40 L N -0.718 120.477 121.223 -0.047 0.000 1.976 40 L HA -0.195 4.145 4.340 0.000 0.000 0.209 40 L C 2.474 179.346 176.870 0.003 0.000 1.071 40 L CA 1.792 56.615 54.840 -0.028 0.000 0.746 40 L CB -0.885 41.155 42.059 -0.032 0.000 0.890 40 L HN 0.284 nan 8.230 nan 0.000 0.432 41 L N 0.011 121.197 121.223 -0.061 0.000 2.042 41 L HA -0.202 4.139 4.340 0.000 0.000 0.210 41 L C 2.909 179.675 176.870 -0.173 0.000 1.076 41 L CA 1.278 56.013 54.840 -0.174 0.000 0.749 41 L CB -0.797 41.096 42.059 -0.277 0.000 0.893 41 L HN 0.278 nan 8.230 nan 0.000 0.432 42 A N 0.239 123.006 122.820 -0.088 0.000 1.930 42 A HA -0.056 4.264 4.320 0.000 0.000 0.217 42 A C 2.409 180.048 177.584 0.091 0.000 1.175 42 A CA 1.536 53.562 52.037 -0.019 0.000 0.627 42 A CB -1.090 17.894 19.000 -0.026 0.000 0.815 42 A HN 0.430 nan 8.150 nan 0.000 0.443 43 G N -0.605 108.257 108.800 0.102 0.000 2.404 43 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 43 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 43 G C 1.818 176.916 174.900 0.330 0.000 1.174 43 G CA 1.256 46.468 45.100 0.186 0.000 0.780 43 G HN 0.472 nan 8.290 nan 0.000 0.537 44 S N 0.245 116.158 115.700 0.356 0.000 2.353 44 S HA -0.147 4.324 4.470 0.000 0.000 0.222 44 S C 2.116 177.058 174.600 0.570 0.000 1.035 44 S CA 1.345 59.846 58.200 0.501 0.000 1.025 44 S CB -0.454 63.063 63.200 0.527 0.000 0.902 44 S HN 0.423 nan 8.310 nan 0.000 0.440 45 Y N 0.489 120.937 120.300 0.247 0.000 2.509 45 Y HA 0.187 4.737 4.550 0.000 0.000 0.293 45 Y C 1.897 177.949 175.900 0.254 0.000 1.133 45 Y CA -0.410 57.871 58.100 0.302 0.000 1.283 45 Y CB -0.456 38.043 38.460 0.066 0.000 1.001 45 Y HN 0.161 nan 8.280 nan 0.000 0.555 46 L N -0.770 120.647 121.223 0.324 0.000 2.202 46 L HA 0.145 4.486 4.340 0.000 0.000 0.205 46 L C 2.341 179.310 176.870 0.164 0.000 1.083 46 L CA 1.310 56.271 54.840 0.202 0.000 0.790 46 L CB -0.734 41.408 42.059 0.138 0.000 0.942 46 L HN 0.052 nan 8.230 nan 0.000 0.452 47 A N -1.192 121.742 122.820 0.189 0.000 1.930 47 A HA -0.116 4.204 4.320 0.000 0.000 0.217 47 A C 2.236 179.819 177.584 -0.002 0.000 1.175 47 A CA 1.757 53.845 52.037 0.085 0.000 0.627 47 A CB -0.897 18.144 19.000 0.068 0.000 0.815 47 A HN 0.226 nan 8.150 nan 0.000 0.443 48 V N 0.659 120.584 119.914 0.018 0.000 2.233 48 V HA -0.272 3.848 4.120 0.000 0.000 0.247 48 V C 2.588 178.630 176.094 -0.086 0.000 1.050 48 V CA 2.177 64.407 62.300 -0.116 0.000 1.010 48 V CB -0.993 30.633 31.823 -0.329 0.000 0.637 48 V HN 0.771 nan 8.190 nan 0.000 0.444 49 L N 0.764 121.985 121.223 -0.004 0.000 2.353 49 L HA 0.078 4.418 4.340 0.000 0.000 0.220 49 L C 2.143 179.036 176.870 0.039 0.000 1.133 49 L CA 2.165 57.016 54.840 0.019 0.000 0.798 49 L CB -1.348 40.754 42.059 0.073 0.000 0.922 49 L HN 0.127 nan 8.230 nan 0.000 0.445 50 A N -0.801 122.051 122.820 0.053 0.000 1.975 50 A HA 0.028 4.349 4.320 0.000 0.000 0.215 50 A C 2.197 179.803 177.584 0.036 0.000 1.170 50 A CA 1.144 53.236 52.037 0.092 0.000 0.656 50 A CB -0.229 18.850 19.000 0.132 0.000 0.821 50 A HN 0.534 nan 8.150 nan 0.000 0.449 51 E N -1.115 119.069 120.200 -0.028 0.000 2.372 51 E HA 0.048 4.398 4.350 0.000 0.000 0.201 51 E C 2.007 178.557 176.600 -0.083 0.000 0.938 51 E CA -0.068 56.289 56.400 -0.071 0.000 0.944 51 E CB -0.042 29.577 29.700 -0.134 0.000 0.937 51 E HN 0.533 nan 8.360 nan 0.000 0.495 52 R N 0.644 121.090 120.500 -0.089 0.000 2.119 52 R HA -0.126 4.214 4.340 0.000 0.000 0.246 52 R C 1.921 178.175 176.300 -0.077 0.000 1.146 52 R CA 1.696 57.735 56.100 -0.102 0.000 0.962 52 R CB -0.253 29.977 30.300 -0.117 0.000 0.863 52 R HN 0.082 nan 8.270 nan 0.000 0.442 53 G N -1.393 107.374 108.800 -0.055 0.000 3.233 53 G HA2 0.358 4.318 3.960 0.000 0.000 0.227 53 G HA3 0.358 4.318 3.960 0.000 0.000 0.227 53 G C -0.336 174.538 174.900 -0.044 0.000 1.175 53 G CA 0.233 45.306 45.100 -0.045 0.000 0.781 53 G HN 0.398 nan 8.290 nan 0.000 0.542 54 A N 0.410 123.199 122.820 -0.052 0.000 2.299 54 A HA 0.745 5.065 4.320 0.000 0.000 0.332 54 A C -2.294 175.257 177.584 -0.054 0.000 1.131 54 A CA -1.494 50.513 52.037 -0.050 0.000 0.844 54 A CB 0.849 19.819 19.000 -0.050 0.000 1.251 54 A HN 0.024 nan 8.150 nan 0.000 0.486 55 P HA 0.303 nan 4.420 nan 0.000 0.235 55 P C 0.013 177.280 177.300 -0.054 0.000 1.720 55 P CA 0.634 63.707 63.100 -0.045 0.000 1.003 55 P CB -0.140 31.540 31.700 -0.032 0.000 1.968 56 G N -0.189 108.564 108.800 -0.078 0.000 2.690 56 G HA2 0.596 4.557 3.960 0.000 0.000 0.291 56 G HA3 0.596 4.557 3.960 0.000 0.000 0.291 56 G C -0.796 174.008 174.900 -0.160 0.000 1.403 56 G CA -0.543 44.489 45.100 -0.113 0.000 0.864 56 G HN 0.290 nan 8.290 nan 0.000 0.480 57 A N -0.156 122.516 122.820 -0.246 0.000 2.567 57 A HA 0.201 4.521 4.320 0.000 0.000 0.236 57 A C 1.197 178.641 177.584 -0.233 0.000 1.088 57 A CA 0.381 52.245 52.037 -0.288 0.000 0.776 57 A CB 0.031 18.714 19.000 -0.529 0.000 1.033 57 A HN 0.716 nan 8.150 nan 0.000 0.513 58 Q N -0.229 119.466 119.800 -0.176 0.000 2.541 58 Q HA 0.005 4.345 4.340 0.000 0.000 0.216 58 Q C -0.100 175.824 176.000 -0.127 0.000 0.968 58 Q CA 0.115 55.847 55.803 -0.118 0.000 0.989 58 Q CB -0.623 28.080 28.738 -0.059 0.000 0.991 58 Q HN 0.632 nan 8.270 nan 0.000 0.549 59 L N 1.776 122.880 121.223 -0.198 0.000 2.697 59 L HA -0.004 4.336 4.340 0.000 0.000 0.239 59 L C 1.223 177.980 176.870 -0.188 0.000 1.430 59 L CA 0.258 54.967 54.840 -0.218 0.000 1.193 59 L CB -0.515 41.325 42.059 -0.366 0.000 1.516 59 L HN 0.378 nan 8.230 nan 0.000 0.439 60 I N -3.667 116.803 120.570 -0.167 0.000 4.655 60 I HA 0.201 4.371 4.170 0.000 0.000 0.333 60 I C 0.547 176.527 176.117 -0.229 0.000 1.312 60 I CA -0.186 61.005 61.300 -0.182 0.000 1.270 60 I CB 1.035 38.953 38.000 -0.138 0.000 1.318 60 I HN 0.176 nan 8.210 nan 0.000 0.456 61 T N -2.964 111.471 114.554 -0.199 0.000 2.908 61 T HA 0.477 4.827 4.350 0.000 0.000 0.290 61 T C 0.332 174.915 174.700 -0.194 0.000 1.034 61 T CA -0.479 61.484 62.100 -0.228 0.000 1.010 61 T CB 1.626 70.437 68.868 -0.094 0.000 1.068 61 T HN 0.111 nan 8.240 nan 0.000 0.481 62 Y N 1.357 121.603 120.300 -0.090 0.000 2.114 62 Y HA 0.127 4.678 4.550 0.000 0.000 0.284 62 Y C -0.689 175.242 175.900 0.052 0.000 1.143 62 Y CA 0.923 58.956 58.100 -0.113 0.000 1.135 62 Y CB -2.134 36.101 38.460 -0.375 0.000 0.980 62 Y HN 0.518 nan 8.280 nan 0.000 0.499 63 P HA -0.112 nan 4.420 nan 0.000 0.229 63 P C 1.372 178.799 177.300 0.212 0.000 1.150 63 P CA 2.148 65.365 63.100 0.195 0.000 0.765 63 P CB -0.148 31.627 31.700 0.125 0.000 0.783 64 R N -0.671 119.951 120.500 0.203 0.000 2.225 64 R HA 0.467 4.807 4.340 0.000 0.000 0.194 64 R C 2.122 178.627 176.300 0.341 0.000 0.957 64 R CA 0.980 57.235 56.100 0.258 0.000 1.042 64 R CB -1.376 29.013 30.300 0.149 0.000 1.004 64 R HN 0.206 nan 8.270 nan 0.000 0.509 65 A N 1.134 124.127 122.820 0.288 0.000 1.969 65 A HA 0.120 4.441 4.320 0.000 0.000 0.218 65 A C 2.328 180.192 177.584 0.466 0.000 1.169 65 A CA 1.215 53.478 52.037 0.378 0.000 0.635 65 A CB -0.328 18.856 19.000 0.307 0.000 0.810 65 A HN 0.408 nan 8.150 nan 0.000 0.445 66 L N -1.519 119.948 121.223 0.406 0.000 2.017 66 L HA -0.215 4.125 4.340 0.000 0.000 0.208 66 L C 2.648 179.721 176.870 0.339 0.000 1.073 66 L CA 1.704 56.751 54.840 0.346 0.000 0.745 66 L CB -0.619 41.633 42.059 0.321 0.000 0.894 66 L HN 0.825 nan 8.230 nan 0.000 0.432 67 W N 0.202 121.625 121.300 0.205 0.000 2.402 67 W HA -0.266 4.394 4.660 0.000 0.000 0.286 67 W C 2.281 178.937 176.519 0.229 0.000 1.221 67 W CA 0.981 58.438 57.345 0.186 0.000 1.257 67 W CB -0.315 29.247 29.460 0.171 0.000 1.120 67 W HN 0.343 nan 8.180 nan 0.000 0.551 68 W N 2.180 123.463 121.300 -0.029 0.000 2.381 68 W HA -0.134 4.526 4.660 0.000 0.000 0.301 68 W C 2.547 178.991 176.519 -0.126 0.000 1.205 68 W CA 2.709 59.969 57.345 -0.141 0.000 1.285 68 W CB -0.739 28.727 29.460 0.010 0.000 1.133 68 W HN -0.287 nan 8.180 nan 0.000 0.521 69 S N 0.736 116.296 115.700 -0.233 0.000 2.353 69 S HA -0.253 4.217 4.470 0.000 0.000 0.222 69 S C 1.868 176.226 174.600 -0.402 0.000 1.035 69 S CA 2.153 60.079 58.200 -0.456 0.000 1.025 69 S CB -1.062 62.072 63.200 -0.109 0.000 0.902 69 S HN 0.164 nan 8.310 nan 0.000 0.440 70 V N 1.815 121.584 119.914 -0.240 0.000 2.332 70 V HA -0.215 3.905 4.120 0.000 0.000 0.248 70 V C 2.445 178.321 176.094 -0.362 0.000 1.055 70 V CA 2.030 64.206 62.300 -0.208 0.000 1.038 70 V CB -0.723 31.060 31.823 -0.066 0.000 0.651 70 V HN 0.510 nan 8.190 nan 0.000 0.450 71 E N -0.135 119.718 120.200 -0.579 0.000 2.118 71 E HA -0.228 4.123 4.350 0.000 0.000 0.195 71 E C 2.164 178.485 176.600 -0.465 0.000 0.992 71 E CA 1.937 57.971 56.400 -0.610 0.000 0.804 71 E CB -0.030 29.266 29.700 -0.674 0.000 0.741 71 E HN 0.664 nan 8.360 nan 0.000 0.458 72 T N -0.367 113.859 114.554 -0.546 0.000 2.939 72 T HA 0.119 4.469 4.350 0.000 0.000 0.254 72 T C 1.755 176.256 174.700 -0.332 0.000 1.041 72 T CA 0.687 62.494 62.100 -0.488 0.000 1.142 72 T CB 0.018 68.385 68.868 -0.836 0.000 0.874 72 T HN 0.252 nan 8.240 nan 0.000 0.452 73 A N 1.464 124.100 122.820 -0.305 0.000 1.969 73 A HA -0.059 4.261 4.320 0.000 0.000 0.218 73 A C 2.375 179.922 177.584 -0.062 0.000 1.169 73 A CA 1.601 53.551 52.037 -0.145 0.000 0.635 73 A CB -0.990 17.950 19.000 -0.099 0.000 0.810 73 A HN 0.449 nan 8.150 nan 0.000 0.445 74 T N -0.083 114.391 114.554 -0.135 0.000 3.055 74 T HA 0.029 4.379 4.350 0.000 0.000 0.265 74 T C 1.204 175.770 174.700 -0.223 0.000 1.111 74 T CA 1.633 63.615 62.100 -0.197 0.000 1.118 74 T CB -0.584 68.150 68.868 -0.223 0.000 0.909 74 T HN 1.274 nan 8.240 nan 0.000 0.501 75 T N -0.470 113.961 114.554 -0.205 0.000 4.146 75 T HA -0.212 4.138 4.350 0.000 0.000 0.336 75 T C 1.030 175.601 174.700 -0.215 0.000 0.762 75 T CA 0.590 62.579 62.100 -0.186 0.000 1.914 75 T CB -2.616 66.171 68.868 -0.135 0.000 1.897 75 T HN 0.259 nan 8.240 nan 0.000 0.862 76 V N 0.907 120.646 119.914 -0.293 0.000 2.346 76 V HA 0.298 4.418 4.120 0.000 0.000 0.244 76 V C 2.476 178.345 176.094 -0.374 0.000 1.037 76 V CA 1.521 63.595 62.300 -0.377 0.000 1.029 76 V CB -1.236 30.252 31.823 -0.558 0.000 0.663 76 V HN 1.915 nan 8.190 nan 0.000 0.454 77 G N -0.492 108.103 108.800 -0.342 0.000 2.354 77 G HA2 -0.301 3.659 3.960 0.000 0.000 0.278 77 G HA3 -0.301 3.659 3.960 0.000 0.000 0.278 77 G C 0.090 174.938 174.900 -0.088 0.000 0.953 77 G CA 0.699 45.699 45.100 -0.166 0.000 1.346 77 G HN 0.383 nan 8.290 nan 0.000 0.467 78 Y N 0.068 120.386 120.300 0.029 0.000 2.145 78 Y HA 0.151 4.702 4.550 0.000 0.000 0.286 78 Y C 2.765 178.733 175.900 0.114 0.000 1.145 78 Y CA 2.154 60.304 58.100 0.085 0.000 1.148 78 Y CB -0.167 38.380 38.460 0.145 0.000 0.981 78 Y HN 1.383 nan 8.280 nan 0.000 0.507 79 G N -0.838 108.162 108.800 0.333 0.000 2.231 79 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 79 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 79 G C 0.893 176.011 174.900 0.363 0.000 0.996 79 G CA 0.424 45.712 45.100 0.314 0.000 0.645 79 G HN 0.438 nan 8.290 nan 0.000 0.498 80 D N 0.436 121.033 120.400 0.328 0.000 2.309 80 D HA 0.113 4.753 4.640 0.000 0.000 0.212 80 D C 0.933 177.357 176.300 0.207 0.000 0.968 80 D CA 0.921 55.074 54.000 0.255 0.000 0.882 80 D CB 0.285 41.244 40.800 0.264 0.000 0.918 80 D HN 0.526 nan 8.370 nan 0.000 0.503 81 L N -0.650 120.730 121.223 0.262 0.000 2.505 81 L HA 0.466 4.806 4.340 0.000 0.000 0.259 81 L C -1.398 175.597 176.870 0.209 0.000 0.952 81 L CA -1.230 53.671 54.840 0.101 0.000 0.840 81 L CB 2.211 44.379 42.059 0.181 0.000 1.358 81 L HN 0.105 nan 8.230 nan 0.000 0.409 82 Y N 1.169 121.410 120.300 -0.099 0.000 2.732 82 Y HA 0.684 5.234 4.550 0.000 0.000 0.342 82 Y C -3.190 172.540 175.900 -0.284 0.000 1.203 82 Y CA -2.057 55.949 58.100 -0.156 0.000 1.092 82 Y CB 0.691 39.188 38.460 0.061 0.000 1.345 82 Y HN 0.248 nan 8.280 nan 0.000 0.458 83 P HA 0.357 nan 4.420 nan 0.000 0.281 83 P C -0.196 177.163 177.300 0.098 0.000 1.249 83 P CA -0.418 62.617 63.100 -0.109 0.000 0.810 83 P CB 2.599 34.237 31.700 -0.104 0.000 1.008 84 V N -0.095 119.828 119.914 0.015 0.000 3.502 84 V HA 0.074 4.194 4.120 0.000 0.000 0.288 84 V C 0.707 176.817 176.094 0.027 0.000 1.461 84 V CA 0.465 62.800 62.300 0.059 0.000 1.029 84 V CB 0.170 32.008 31.823 0.025 0.000 0.843 84 V HN 0.560 nan 8.190 nan 0.000 0.438 85 T N 0.410 114.972 114.554 0.014 0.000 2.913 85 T HA 0.381 4.731 4.350 0.000 0.000 0.287 85 T C 0.938 175.677 174.700 0.065 0.000 1.008 85 T CA -0.322 61.789 62.100 0.018 0.000 1.067 85 T CB 2.359 71.241 68.868 0.024 0.000 0.996 85 T HN 0.003 nan 8.240 nan 0.000 0.513 86 L N 0.901 122.140 121.223 0.028 0.000 2.017 86 L HA 0.052 4.392 4.340 0.000 0.000 0.208 86 L C 2.132 179.207 176.870 0.342 0.000 1.073 86 L CA 1.609 56.498 54.840 0.081 0.000 0.745 86 L CB -0.623 41.376 42.059 -0.100 0.000 0.894 86 L HN 0.770 nan 8.230 nan 0.000 0.432 87 W N -0.692 120.620 121.300 0.019 0.000 2.379 87 W HA -0.124 4.536 4.660 0.000 0.000 0.307 87 W C 2.278 178.818 176.519 0.034 0.000 1.200 87 W CA 0.394 57.755 57.345 0.026 0.000 1.297 87 W CB -0.502 28.969 29.460 0.020 0.000 1.140 87 W HN 0.350 nan 8.180 nan 0.000 0.507 88 G N 0.344 109.304 108.800 0.266 0.000 2.462 88 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 88 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 88 G C 1.431 176.414 174.900 0.138 0.000 1.121 88 G CA 0.591 45.764 45.100 0.120 0.000 0.758 88 G HN 0.221 nan 8.290 nan 0.000 0.559 89 R N -1.014 119.591 120.500 0.176 0.000 2.200 89 R HA 0.095 4.435 4.340 0.000 0.000 0.208 89 R C 2.504 178.922 176.300 0.196 0.000 1.033 89 R CA 0.523 56.735 56.100 0.186 0.000 1.000 89 R CB -0.347 30.045 30.300 0.154 0.000 0.906 89 R HN 0.365 nan 8.270 nan 0.000 0.462 90 C N -0.140 119.284 119.300 0.205 0.000 2.473 90 C HA -0.075 4.385 4.460 0.000 0.000 0.279 90 C C 2.587 177.648 174.990 0.118 0.000 1.250 90 C CA 0.549 59.651 59.018 0.140 0.000 1.713 90 C CB -0.636 27.151 27.740 0.078 0.000 2.066 90 C HN 0.265 nan 8.230 nan 0.000 0.474 91 V N 1.785 121.778 119.914 0.132 0.000 2.277 91 V HA -0.351 3.769 4.120 0.000 0.000 0.253 91 V C 2.649 178.897 176.094 0.258 0.000 1.067 91 V CA 2.478 64.884 62.300 0.176 0.000 1.047 91 V CB -1.484 30.477 31.823 0.231 0.000 0.649 91 V HN 0.655 nan 8.190 nan 0.000 0.447 92 A N -0.365 122.680 122.820 0.376 0.000 1.849 92 A HA -0.244 4.076 4.320 0.000 0.000 0.217 92 A C 2.413 180.083 177.584 0.143 0.000 1.202 92 A CA 2.555 54.827 52.037 0.390 0.000 0.629 92 A CB -1.095 18.182 19.000 0.462 0.000 0.834 92 A HN 0.309 nan 8.150 nan 0.000 0.447 93 V N -0.378 119.609 119.914 0.121 0.000 2.250 93 V HA -0.334 3.786 4.120 0.000 0.000 0.253 93 V C 2.629 178.740 176.094 0.028 0.000 1.065 93 V CA 2.413 64.751 62.300 0.062 0.000 1.039 93 V CB -0.819 31.040 31.823 0.061 0.000 0.647 93 V HN 0.412 nan 8.190 nan 0.000 0.446 94 V N 0.168 120.102 119.914 0.033 0.000 2.231 94 V HA -0.250 3.870 4.120 0.000 0.000 0.248 94 V C 2.526 178.609 176.094 -0.019 0.000 1.054 94 V CA 2.419 64.723 62.300 0.007 0.000 1.015 94 V CB -0.794 31.035 31.823 0.010 0.000 0.638 94 V HN 0.601 nan 8.190 nan 0.000 0.444 95 V N -1.536 118.356 119.914 -0.036 0.000 2.594 95 V HA -0.274 3.846 4.120 0.000 0.000 0.253 95 V C 2.148 178.168 176.094 -0.124 0.000 1.069 95 V CA 2.191 64.424 62.300 -0.112 0.000 1.082 95 V CB -0.602 31.074 31.823 -0.246 0.000 0.680 95 V HN 0.485 nan 8.190 nan 0.000 0.469 96 M N 1.056 120.598 119.600 -0.096 0.000 2.066 96 M HA -0.105 4.376 4.480 0.000 0.000 0.259 96 M C 2.388 178.665 176.300 -0.040 0.000 1.074 96 M CA 2.860 58.114 55.300 -0.076 0.000 1.114 96 M CB -0.783 31.793 32.600 -0.041 0.000 1.306 96 M HN 0.514 nan 8.290 nan 0.000 0.411 97 V N -1.328 118.573 119.914 -0.022 0.000 2.515 97 V HA -0.104 4.016 4.120 0.000 0.000 0.250 97 V C 2.392 178.480 176.094 -0.009 0.000 1.058 97 V CA 1.648 63.943 62.300 -0.009 0.000 1.064 97 V CB -1.723 30.097 31.823 -0.005 0.000 0.675 97 V HN 0.409 nan 8.190 nan 0.000 0.461 98 A N 1.386 124.192 122.820 -0.023 0.000 1.940 98 A HA -0.006 4.314 4.320 0.000 0.000 0.219 98 A C 2.374 179.945 177.584 -0.022 0.000 1.176 98 A CA 2.250 54.268 52.037 -0.032 0.000 0.631 98 A CB -1.502 17.469 19.000 -0.048 0.000 0.814 98 A HN 0.730 nan 8.150 nan 0.000 0.446 99 G N -0.075 108.728 108.800 0.005 0.000 2.404 99 G HA2 -0.120 3.840 3.960 0.000 0.000 0.214 99 G HA3 -0.120 3.840 3.960 0.000 0.000 0.214 99 G C 1.539 176.558 174.900 0.198 0.000 1.189 99 G CA 0.996 46.163 45.100 0.112 0.000 0.789 99 G HN 0.460 nan 8.290 nan 0.000 0.533 100 I N 0.728 121.356 120.570 0.097 0.000 2.091 100 I HA -0.219 3.951 4.170 0.000 0.000 0.239 100 I C 3.028 179.200 176.117 0.092 0.000 1.061 100 I CA 1.680 63.031 61.300 0.084 0.000 1.317 100 I CB -0.731 37.285 38.000 0.026 0.000 1.031 100 I HN 0.107 nan 8.210 nan 0.000 0.401 101 T N 0.342 114.923 114.554 0.046 0.000 2.622 101 T HA -0.199 4.151 4.350 0.000 0.000 0.266 101 T C 2.098 176.808 174.700 0.018 0.000 1.047 101 T CA 2.175 64.290 62.100 0.025 0.000 1.159 101 T CB -0.379 68.490 68.868 0.003 0.000 0.863 101 T HN 0.571 nan 8.240 nan 0.000 0.422 102 S N 0.818 116.505 115.700 -0.022 0.000 2.399 102 S HA -0.059 4.411 4.470 0.000 0.000 0.231 102 S C 1.791 176.315 174.600 -0.127 0.000 1.022 102 S CA 0.885 59.024 58.200 -0.101 0.000 0.983 102 S CB -0.840 62.250 63.200 -0.184 0.000 0.803 102 S HN 0.371 nan 8.310 nan 0.000 0.480 103 F N 2.550 122.483 119.950 -0.028 0.000 2.407 103 F HA 0.267 4.794 4.527 0.000 0.000 0.299 103 F C 2.559 178.351 175.800 -0.014 0.000 1.097 103 F CA 0.350 58.336 58.000 -0.024 0.000 1.422 103 F CB -0.835 38.145 39.000 -0.032 0.000 1.067 103 F HN 0.382 nan 8.300 nan 0.000 0.539 104 G N -0.387 108.502 108.800 0.149 0.000 2.394 104 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 104 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 104 G C 1.695 176.630 174.900 0.058 0.000 1.165 104 G CA 0.424 45.576 45.100 0.086 0.000 0.784 104 G HN 0.221 nan 8.290 nan 0.000 0.535 105 L N 0.575 121.820 121.223 0.037 0.000 2.043 105 L HA -0.103 4.237 4.340 0.000 0.000 0.212 105 L C 3.041 179.936 176.870 0.042 0.000 1.075 105 L CA 1.080 55.937 54.840 0.028 0.000 0.752 105 L CB -0.321 41.741 42.059 0.006 0.000 0.891 105 L HN 0.108 nan 8.230 nan 0.000 0.432 106 V N -1.720 118.220 119.914 0.044 0.000 2.515 106 V HA -0.272 3.849 4.120 0.000 0.000 0.250 106 V C 2.398 178.542 176.094 0.083 0.000 1.058 106 V CA 2.058 64.399 62.300 0.069 0.000 1.064 106 V CB -0.752 31.103 31.823 0.054 0.000 0.675 106 V HN 0.478 nan 8.190 nan 0.000 0.461 107 T N 0.269 114.869 114.554 0.076 0.000 2.777 107 T HA -0.100 4.250 4.350 0.000 0.000 0.266 107 T C 2.095 176.797 174.700 0.004 0.000 1.040 107 T CA 1.571 63.698 62.100 0.045 0.000 1.141 107 T CB -0.317 68.582 68.868 0.052 0.000 0.868 107 T HN 0.564 nan 8.240 nan 0.000 0.444 108 A N 1.423 124.250 122.820 0.012 0.000 1.908 108 A HA 0.092 4.412 4.320 0.000 0.000 0.218 108 A C 2.621 180.173 177.584 -0.054 0.000 1.181 108 A CA 1.970 54.002 52.037 -0.008 0.000 0.627 108 A CB -1.134 17.874 19.000 0.014 0.000 0.818 108 A HN 0.510 nan 8.150 nan 0.000 0.445 109 A N -0.165 122.637 122.820 -0.030 0.000 1.883 109 A HA -0.099 4.221 4.320 0.000 0.000 0.217 109 A C 2.152 179.528 177.584 -0.348 0.000 1.186 109 A CA 1.640 53.607 52.037 -0.116 0.000 0.624 109 A CB -0.648 18.461 19.000 0.181 0.000 0.822 109 A HN 0.494 nan 8.150 nan 0.000 0.444 110 L N -1.063 120.064 121.223 -0.161 0.000 2.217 110 L HA -0.114 4.226 4.340 0.000 0.000 0.211 110 L C 2.984 179.575 176.870 -0.464 0.000 1.107 110 L CA 0.797 55.474 54.840 -0.273 0.000 0.783 110 L CB -0.527 41.423 42.059 -0.181 0.000 0.919 110 L HN 0.443 nan 8.230 nan 0.000 0.442 111 A N 0.229 122.899 122.820 -0.250 0.000 1.969 111 A HA -0.174 4.146 4.320 0.000 0.000 0.218 111 A C 2.429 179.949 177.584 -0.106 0.000 1.169 111 A CA 2.029 53.985 52.037 -0.135 0.000 0.635 111 A CB -0.685 18.285 19.000 -0.051 0.000 0.810 111 A HN 0.495 nan 8.150 nan 0.000 0.445 112 T N -5.322 109.131 114.554 -0.167 0.000 3.035 112 T HA -0.119 4.232 4.350 0.000 0.000 0.259 112 T C 1.577 176.199 174.700 -0.130 0.000 1.078 112 T CA 1.127 63.162 62.100 -0.108 0.000 1.132 112 T CB -0.382 68.471 68.868 -0.025 0.000 0.900 112 T HN 0.562 nan 8.240 nan 0.000 0.480 113 W N 1.253 122.204 121.300 -0.582 0.000 2.402 113 W HA 0.150 4.810 4.660 0.000 0.000 0.286 113 W C 1.134 177.602 176.519 -0.085 0.000 1.221 113 W CA 0.055 57.080 57.345 -0.533 0.000 1.257 113 W CB -0.564 28.338 29.460 -0.929 0.000 1.120 113 W HN 0.205 nan 8.180 nan 0.000 0.551 114 F N -0.514 119.243 119.950 -0.321 0.000 2.293 114 F HA -0.038 4.489 4.527 0.000 0.000 0.297 114 F C 2.360 178.029 175.800 -0.218 0.000 1.089 114 F CA 0.745 58.518 58.000 -0.379 0.000 1.377 114 F CB -1.396 37.431 39.000 -0.288 0.000 1.051 114 F HN -0.301 nan 8.300 nan 0.000 0.511 115 V N -0.248 119.697 119.914 0.051 0.000 2.548 115 V HA -0.134 3.986 4.120 0.000 0.000 0.249 115 V C 2.418 178.518 176.094 0.011 0.000 1.055 115 V CA 1.728 64.039 62.300 0.018 0.000 1.065 115 V CB -1.266 30.568 31.823 0.017 0.000 0.681 115 V HN 0.375 nan 8.190 nan 0.000 0.462 116 G N 0.118 108.933 108.800 0.025 0.000 3.028 116 G HA2 -0.089 3.871 3.960 0.000 0.000 0.205 116 G HA3 -0.089 3.871 3.960 0.000 0.000 0.205 116 G C 0.844 175.760 174.900 0.026 0.000 1.182 116 G CA -0.124 45.004 45.100 0.047 0.000 0.860 116 G HN 0.410 nan 8.290 nan 0.000 0.507 117 R N 0.419 120.910 120.500 -0.016 0.000 2.738 117 R HA 0.121 4.461 4.340 0.000 0.000 0.280 117 R C 0.673 176.949 176.300 -0.041 0.000 1.456 117 R CA -0.066 56.011 56.100 -0.037 0.000 1.612 117 R CB 0.375 30.621 30.300 -0.090 0.000 1.286 117 R HN 0.651 nan 8.270 nan 0.000 0.660 118 E N 0.055 120.243 120.200 -0.021 0.000 2.400 118 E HA -0.056 4.294 4.350 0.000 0.000 0.195 118 E C 0.429 177.019 176.600 -0.018 0.000 1.012 118 E CA -0.034 56.353 56.400 -0.021 0.000 0.875 118 E CB 0.316 30.010 29.700 -0.011 0.000 0.859 118 E HN 0.368 nan 8.360 nan 0.000 0.498 119 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 119 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 119 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 119 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481