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 1qdv_1_D DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELGEEA MEMFREDEG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.631 176.600 0.052 0.000 1.382 33 E CA 0.000 56.426 56.400 0.043 0.000 0.976 33 E CB 0.000 29.730 29.700 0.050 0.000 0.812 34 R N -0.199 120.341 120.500 0.068 0.000 2.873 34 R HA 0.823 5.166 4.340 0.005 0.000 0.264 34 R C -0.753 175.618 176.300 0.118 0.000 1.026 34 R CA -1.010 55.140 56.100 0.083 0.000 1.002 34 R CB 2.193 32.542 30.300 0.082 0.000 1.174 34 R HN 0.218 nan 8.270 nan 0.000 0.488 35 V N 1.548 121.548 119.914 0.144 0.000 2.841 35 V HA 0.517 4.640 4.120 0.005 0.000 0.310 35 V C -1.309 174.929 176.094 0.239 0.000 1.090 35 V CA -0.655 61.777 62.300 0.219 0.000 0.930 35 V CB 2.294 34.245 31.823 0.214 0.000 1.014 35 V HN 0.436 nan 8.190 nan 0.000 0.425 36 V N 7.548 127.637 119.914 0.292 0.000 2.435 36 V HA 0.578 4.701 4.120 0.005 0.000 0.290 36 V C -0.235 176.072 176.094 0.355 0.000 1.030 36 V CA -0.368 62.093 62.300 0.268 0.000 0.881 36 V CB 1.560 33.500 31.823 0.195 0.000 0.983 36 V HN 0.723 nan 8.190 nan 0.000 0.445 37 I N 4.472 125.236 120.570 0.325 0.000 2.410 37 I HA 0.383 4.556 4.170 0.005 0.000 0.286 37 I C -0.078 176.194 176.117 0.259 0.000 1.009 37 I CA -0.188 61.297 61.300 0.310 0.000 1.111 37 I CB 1.490 39.589 38.000 0.165 0.000 1.262 37 I HN 0.646 nan 8.210 nan 0.000 0.443 38 N N 7.520 126.377 118.700 0.262 0.000 2.457 38 N HA 0.345 5.088 4.740 0.005 0.000 0.250 38 N C -0.940 174.655 175.510 0.142 0.000 0.982 38 N CA -0.601 52.603 53.050 0.256 0.000 0.941 38 N CB 0.839 39.525 38.487 0.331 0.000 1.120 38 N HN 0.398 nan 8.380 nan 0.000 0.505 39 I N 3.384 124.013 120.570 0.099 0.000 2.310 39 I HA 0.103 4.276 4.170 0.005 0.000 0.287 39 I C 0.616 176.760 176.117 0.044 0.000 1.073 39 I CA -0.170 61.105 61.300 -0.040 0.000 1.216 39 I CB 0.041 37.976 38.000 -0.109 0.000 1.415 39 I HN 0.631 nan 8.210 nan 0.000 0.480 40 S N 4.814 120.492 115.700 -0.036 0.000 3.549 40 S HA -0.209 4.263 4.470 0.005 0.000 0.366 40 S C 1.389 176.110 174.600 0.203 0.000 1.012 40 S CA 1.010 59.291 58.200 0.135 0.000 1.141 40 S CB -1.240 61.999 63.200 0.065 0.000 0.910 40 S HN 1.261 nan 8.310 nan 0.000 0.471 41 G N -1.266 107.693 108.800 0.265 0.000 2.213 41 G HA2 -0.269 3.693 3.960 0.005 0.000 0.236 41 G HA3 -0.269 3.693 3.960 0.005 0.000 0.236 41 G C -0.135 174.838 174.900 0.121 0.000 0.991 41 G CA 0.081 45.287 45.100 0.177 0.000 0.629 41 G HN 0.956 nan 8.290 nan 0.000 0.517 42 L N 2.993 124.295 121.223 0.132 0.000 2.261 42 L HA 0.614 4.957 4.340 0.005 0.000 0.289 42 L C 0.621 177.537 176.870 0.077 0.000 1.059 42 L CA -0.994 53.887 54.840 0.068 0.000 0.816 42 L CB 0.420 42.546 42.059 0.112 0.000 1.191 42 L HN 0.171 nan 8.230 nan 0.000 0.431 43 R N 5.059 125.550 120.500 -0.014 0.000 2.265 43 R HA 0.370 4.713 4.340 0.005 0.000 0.314 43 R C -1.071 175.189 176.300 -0.066 0.000 1.053 43 R CA -0.234 55.900 56.100 0.057 0.000 0.931 43 R CB 0.587 30.918 30.300 0.052 0.000 1.024 43 R HN 0.366 nan 8.270 nan 0.000 0.457 44 F N 0.639 120.646 119.950 0.096 0.000 2.507 44 F HA 0.391 4.920 4.527 0.003 0.000 0.327 44 F C 0.474 176.353 175.800 0.132 0.000 1.068 44 F CA -0.746 57.337 58.000 0.137 0.000 0.965 44 F CB 1.734 40.871 39.000 0.228 0.000 1.192 44 F HN 0.313 nan 8.300 nan 0.000 0.476 45 E N 0.479 120.861 120.200 0.302 0.000 2.278 45 E HA 0.487 4.840 4.350 0.005 0.000 0.272 45 E C -1.117 175.594 176.600 0.184 0.000 0.890 45 E CA -0.740 55.784 56.400 0.207 0.000 0.770 45 E CB 2.629 32.412 29.700 0.138 0.000 1.212 45 E HN 0.541 nan 8.360 nan 0.000 0.415 46 T N 1.296 115.940 114.554 0.150 0.000 2.864 46 T HA 0.242 4.595 4.350 0.005 0.000 0.299 46 T C -1.210 173.535 174.700 0.074 0.000 1.166 46 T CA -0.590 61.572 62.100 0.103 0.000 1.007 46 T CB 1.425 70.339 68.868 0.077 0.000 1.219 46 T HN 0.362 nan 8.240 nan 0.000 0.506 47 Q N 1.833 121.664 119.800 0.051 0.000 2.392 47 Q HA 0.212 4.555 4.340 0.005 0.000 0.262 47 Q C 0.920 176.936 176.000 0.027 0.000 1.003 47 Q CA -0.395 55.432 55.803 0.039 0.000 0.888 47 Q CB 0.980 29.734 28.738 0.027 0.000 1.260 47 Q HN 0.522 nan 8.270 nan 0.000 0.435 48 L N 3.490 124.731 121.223 0.031 0.000 2.079 48 L HA -0.226 4.117 4.340 0.005 0.000 0.210 48 L C 1.619 178.492 176.870 0.005 0.000 1.081 48 L CA 2.008 56.861 54.840 0.022 0.000 0.752 48 L CB -0.178 41.899 42.059 0.030 0.000 0.896 48 L HN 0.570 nan 8.230 nan 0.000 0.433 49 K N -1.572 118.830 120.400 0.003 0.000 2.211 49 K HA -0.093 4.230 4.320 0.005 0.000 0.203 49 K C 1.839 178.432 176.600 -0.011 0.000 1.050 49 K CA 1.468 57.749 56.287 -0.010 0.000 0.945 49 K CB -0.192 32.299 32.500 -0.015 0.000 0.732 49 K HN 0.397 nan 8.250 nan 0.000 0.451 50 T N 1.861 116.416 114.554 0.001 0.000 2.746 50 T HA -0.093 4.260 4.350 0.005 0.000 0.267 50 T C 1.790 176.537 174.700 0.078 0.000 1.039 50 T CA 1.045 63.160 62.100 0.024 0.000 1.142 50 T CB -0.075 68.806 68.868 0.021 0.000 0.866 50 T HN 0.131 nan 8.240 nan 0.000 0.444 51 L N 0.598 121.818 121.223 -0.006 0.000 2.131 51 L HA 0.123 4.466 4.340 0.005 0.000 0.206 51 L C 2.985 179.924 176.870 0.116 0.000 1.087 51 L CA 0.790 55.608 54.840 -0.036 0.000 0.767 51 L CB -0.624 41.327 42.059 -0.180 0.000 0.917 51 L HN 0.207 nan 8.230 nan 0.000 0.441 52 A N -0.376 122.468 122.820 0.039 0.000 2.125 52 A HA -0.210 4.113 4.320 0.005 0.000 0.219 52 A C 2.187 179.758 177.584 -0.021 0.000 1.156 52 A CA 1.111 53.161 52.037 0.022 0.000 0.671 52 A CB -0.368 18.629 19.000 -0.004 0.000 0.794 52 A HN 0.469 nan 8.150 nan 0.000 0.459 53 Q N -1.384 118.367 119.800 -0.082 0.000 2.112 53 Q HA -0.140 4.203 4.340 0.005 0.000 0.206 53 Q C -0.374 175.305 176.000 -0.534 0.000 0.987 53 Q CA 1.112 56.706 55.803 -0.348 0.000 0.858 53 Q CB -0.143 28.283 28.738 -0.519 0.000 0.905 53 Q HN 0.746 nan 8.270 nan 0.000 0.420 54 F N 0.580 120.576 119.950 0.075 0.000 2.319 54 F HA 0.230 4.761 4.527 0.006 0.000 0.356 54 F C -1.670 174.192 175.800 0.104 0.000 1.100 54 F CA -2.130 55.903 58.000 0.056 0.000 1.220 54 F CB 1.352 40.346 39.000 -0.010 0.000 1.506 54 F HN -0.010 nan 8.300 nan 0.000 0.512 55 P HA -0.115 nan 4.420 nan 0.000 0.233 55 P C 0.713 178.081 177.300 0.114 0.000 1.167 55 P CA 1.140 64.310 63.100 0.117 0.000 0.770 55 P CB 0.438 32.171 31.700 0.056 0.000 0.837 56 E N 0.065 120.344 120.200 0.132 0.000 2.442 56 E HA 0.012 4.365 4.350 0.005 0.000 0.195 56 E C 1.229 177.878 176.600 0.082 0.000 1.030 56 E CA 0.514 56.968 56.400 0.090 0.000 0.869 56 E CB -0.447 29.298 29.700 0.076 0.000 0.857 56 E HN 0.378 nan 8.360 nan 0.000 0.505 57 T N -1.431 113.200 114.554 0.129 0.000 2.754 57 T HA 0.178 4.531 4.350 0.005 0.000 0.286 57 T C 1.437 176.194 174.700 0.095 0.000 0.997 57 T CA -0.563 61.602 62.100 0.108 0.000 0.982 57 T CB 1.197 70.185 68.868 0.200 0.000 1.027 57 T HN 0.017 nan 8.240 nan 0.000 0.529 58 L N 0.137 121.393 121.223 0.056 0.000 2.017 58 L HA 0.044 4.386 4.340 0.005 0.000 0.208 58 L C 2.515 179.434 176.870 0.083 0.000 1.073 58 L CA 1.355 56.217 54.840 0.036 0.000 0.745 58 L CB -0.456 41.553 42.059 -0.083 0.000 0.894 58 L HN 0.700 nan 8.230 nan 0.000 0.432 59 L N -0.702 120.577 121.223 0.093 0.000 2.217 59 L HA -0.054 4.289 4.340 0.005 0.000 0.211 59 L C 2.410 179.265 176.870 -0.025 0.000 1.107 59 L CA 0.897 55.725 54.840 -0.019 0.000 0.783 59 L CB -0.756 41.207 42.059 -0.160 0.000 0.919 59 L HN 0.387 nan 8.230 nan 0.000 0.442 60 G N -1.641 107.231 108.800 0.120 0.000 2.551 60 G HA2 -0.141 3.821 3.960 0.005 0.000 0.216 60 G HA3 -0.141 3.821 3.960 0.005 0.000 0.216 60 G C 0.268 175.220 174.900 0.086 0.000 1.137 60 G CA -0.067 45.119 45.100 0.143 0.000 0.798 60 G HN 0.169 nan 8.290 nan 0.000 0.536 61 D N 0.121 120.567 120.400 0.077 0.000 2.317 61 D HA 0.312 4.955 4.640 0.005 0.000 0.234 61 D C -1.528 174.803 176.300 0.052 0.000 1.112 61 D CA -2.437 51.599 54.000 0.061 0.000 0.840 61 D CB 2.132 42.969 40.800 0.063 0.000 1.078 61 D HN -0.080 nan 8.370 nan 0.000 0.486 62 P HA -0.123 nan 4.420 nan 0.000 0.218 62 P C 0.738 178.076 177.300 0.064 0.000 1.148 62 P CA 1.365 64.492 63.100 0.045 0.000 0.822 62 P CB 0.325 32.041 31.700 0.027 0.000 0.784 63 K N -0.324 120.111 120.400 0.057 0.000 2.217 63 K HA -0.026 4.297 4.320 0.005 0.000 0.202 63 K C 1.917 178.567 176.600 0.084 0.000 1.051 63 K CA 0.988 57.311 56.287 0.059 0.000 0.952 63 K CB -0.109 32.416 32.500 0.042 0.000 0.736 63 K HN 0.185 nan 8.250 nan 0.000 0.453 64 K N 0.881 121.340 120.400 0.098 0.000 2.128 64 K HA -0.043 4.279 4.320 0.005 0.000 0.202 64 K C 2.167 178.912 176.600 0.241 0.000 1.050 64 K CA 0.813 57.180 56.287 0.134 0.000 0.966 64 K CB 0.065 32.623 32.500 0.096 0.000 0.759 64 K HN 0.156 nan 8.250 nan 0.000 0.454 65 R N 1.910 122.541 120.500 0.218 0.000 2.189 65 R HA -0.022 4.321 4.340 0.005 0.000 0.218 65 R C 2.307 178.901 176.300 0.489 0.000 1.074 65 R CA 1.117 57.406 56.100 0.316 0.000 0.991 65 R CB -0.661 29.631 30.300 -0.013 0.000 0.883 65 R HN 0.215 nan 8.270 nan 0.000 0.457 66 M N 0.268 120.070 119.600 0.337 0.000 2.267 66 M HA -0.047 4.436 4.480 0.005 0.000 0.263 66 M C 1.641 178.080 176.300 0.232 0.000 1.063 66 M CA 1.538 57.015 55.300 0.296 0.000 1.090 66 M CB -0.400 32.280 32.600 0.133 0.000 1.392 66 M HN 0.034 nan 8.290 nan 0.000 0.422 67 R N -0.148 120.429 120.500 0.129 0.000 2.193 67 R HA -0.100 4.243 4.340 0.005 0.000 0.229 67 R C 0.749 176.854 176.300 -0.326 0.000 1.110 67 R CA 1.452 57.476 56.100 -0.128 0.000 0.988 67 R CB -0.322 29.818 30.300 -0.267 0.000 0.871 67 R HN 0.567 nan 8.270 nan 0.000 0.458 68 Y N -1.601 118.797 120.300 0.162 0.000 2.485 68 Y HA 0.126 4.679 4.550 0.004 0.000 0.260 68 Y C 0.266 176.232 175.900 0.109 0.000 1.173 68 Y CA -0.785 57.331 58.100 0.026 0.000 1.252 68 Y CB 0.208 38.478 38.460 -0.316 0.000 1.123 68 Y HN -0.111 nan 8.280 nan 0.000 0.524 69 F N 2.057 122.055 119.950 0.080 0.000 2.429 69 F HA 0.248 4.777 4.527 0.004 0.000 0.348 69 F C -0.000 175.708 175.800 -0.153 0.000 1.109 69 F CA -0.922 56.948 58.000 -0.217 0.000 1.232 69 F CB 0.624 39.466 39.000 -0.262 0.000 1.157 69 F HN -0.069 nan 8.300 nan 0.000 0.564 70 D N 8.013 127.802 120.400 -1.019 0.000 2.464 70 D HA 0.335 4.978 4.640 0.005 0.000 0.243 70 D C -2.084 173.593 176.300 -1.039 0.000 1.104 70 D CA -2.601 50.964 54.000 -0.725 0.000 0.883 70 D CB 1.545 42.084 40.800 -0.436 0.000 1.050 70 D HN 0.174 nan 8.370 nan 0.000 0.524 71 P HA -0.098 nan 4.420 nan 0.000 0.221 71 P C 1.631 178.800 177.300 -0.218 0.000 1.150 71 P CA 0.185 63.082 63.100 -0.338 0.000 0.800 71 P CB 0.410 32.110 31.700 0.000 0.000 0.787 72 L N -0.185 120.909 121.223 -0.216 0.000 2.083 72 L HA -0.050 4.293 4.340 0.005 0.000 0.209 72 L C 1.973 178.752 176.870 -0.152 0.000 1.083 72 L CA 1.915 56.665 54.840 -0.150 0.000 0.752 72 L CB -0.522 41.453 42.059 -0.139 0.000 0.899 72 L HN -0.202 nan 8.230 nan 0.000 0.433 73 R N -0.937 119.433 120.500 -0.218 0.000 2.437 73 R HA 0.174 4.516 4.340 0.005 0.000 0.257 73 R C 0.203 176.406 176.300 -0.162 0.000 0.927 73 R CA 0.365 56.366 56.100 -0.164 0.000 1.078 73 R CB -0.199 30.008 30.300 -0.156 0.000 1.161 73 R HN 0.408 nan 8.270 nan 0.000 0.529 74 N N 2.248 120.799 118.700 -0.248 0.000 2.696 74 N HA -0.205 4.538 4.740 0.005 0.000 0.256 74 N C -1.173 174.289 175.510 -0.080 0.000 1.031 74 N CA 0.867 53.847 53.050 -0.117 0.000 0.730 74 N CB -0.314 38.208 38.487 0.058 0.000 0.894 74 N HN 0.581 nan 8.380 nan 0.000 0.544 75 E N -0.307 119.690 120.200 -0.338 0.000 2.423 75 E HA 0.283 4.636 4.350 0.005 0.000 0.280 75 E C -1.549 174.891 176.600 -0.267 0.000 1.030 75 E CA -0.912 55.427 56.400 -0.101 0.000 0.812 75 E CB 0.669 30.380 29.700 0.018 0.000 1.313 75 E HN 0.143 nan 8.360 nan 0.000 0.456 76 Y N 0.613 121.023 120.300 0.182 0.000 2.323 76 Y HA 0.524 5.076 4.550 0.003 0.000 0.331 76 Y C -0.651 175.299 175.900 0.083 0.000 1.092 76 Y CA -0.745 57.449 58.100 0.157 0.000 1.150 76 Y CB 1.301 39.927 38.460 0.278 0.000 1.200 76 Y HN 0.462 nan 8.280 nan 0.000 0.472 77 F N 4.329 124.207 119.950 -0.120 0.000 2.493 77 F HA 0.673 5.203 4.527 0.004 0.000 0.329 77 F C -1.931 173.654 175.800 -0.357 0.000 1.126 77 F CA -1.719 56.202 58.000 -0.132 0.000 0.937 77 F CB 0.620 39.566 39.000 -0.090 0.000 1.146 77 F HN 0.283 nan 8.300 nan 0.000 0.442 78 F N 4.390 123.819 119.950 -0.869 0.000 2.518 78 F HA 0.249 4.778 4.527 0.004 0.000 0.323 78 F C -0.103 175.071 175.800 -1.043 0.000 1.129 78 F CA -0.932 56.638 58.000 -0.717 0.000 0.920 78 F CB 1.432 40.189 39.000 -0.406 0.000 1.160 78 F HN 0.333 nan 8.300 nan 0.000 0.440 79 D N 4.304 124.360 120.400 -0.573 0.000 2.741 79 D HA 0.255 4.898 4.640 0.005 0.000 0.233 79 D C -0.105 176.088 176.300 -0.178 0.000 1.160 79 D CA 0.199 54.017 54.000 -0.303 0.000 1.003 79 D CB -0.046 40.754 40.800 -0.000 0.000 1.064 79 D HN 0.517 nan 8.370 nan 0.000 0.503 80 R N 0.357 120.746 120.500 -0.185 0.000 2.869 80 R HA 0.315 4.658 4.340 0.005 0.000 0.263 80 R C 0.106 176.367 176.300 -0.064 0.000 1.066 80 R CA -1.023 54.979 56.100 -0.164 0.000 0.960 80 R CB 0.833 30.968 30.300 -0.274 0.000 1.221 80 R HN 0.100 nan 8.270 nan 0.000 0.474 81 N N 1.288 119.967 118.700 -0.035 0.000 2.294 81 N HA -0.105 4.638 4.740 0.005 0.000 0.263 81 N C 0.287 175.850 175.510 0.087 0.000 1.281 81 N CA 0.626 53.697 53.050 0.035 0.000 0.846 81 N CB 0.690 39.209 38.487 0.053 0.000 1.061 81 N HN 0.430 nan 8.380 nan 0.000 0.478 82 R N 3.721 124.286 120.500 0.108 0.000 2.066 82 R HA 0.029 4.371 4.340 0.005 0.000 0.224 82 R C -0.719 175.710 176.300 0.215 0.000 1.122 82 R CA 0.924 57.126 56.100 0.171 0.000 0.974 82 R CB -0.801 29.595 30.300 0.161 0.000 0.871 82 R HN 0.550 nan 8.270 nan 0.000 0.435 83 P HA -0.015 nan 4.420 nan 0.000 0.218 83 P C 0.832 178.229 177.300 0.161 0.000 1.149 83 P CA 1.301 64.490 63.100 0.148 0.000 0.817 83 P CB 0.112 31.868 31.700 0.094 0.000 0.785 84 S N -1.160 114.660 115.700 0.200 0.000 2.399 84 S HA -0.121 4.351 4.470 0.005 0.000 0.231 84 S C 1.521 176.246 174.600 0.208 0.000 1.022 84 S CA 0.717 59.092 58.200 0.291 0.000 0.983 84 S CB -1.047 62.344 63.200 0.319 0.000 0.803 84 S HN 0.089 nan 8.310 nan 0.000 0.480 85 F N 2.574 122.514 119.950 -0.017 0.000 2.293 85 F HA -0.093 4.437 4.527 0.004 0.000 0.300 85 F C 1.871 177.530 175.800 -0.235 0.000 1.086 85 F CA 0.912 58.749 58.000 -0.271 0.000 1.375 85 F CB -0.225 38.450 39.000 -0.542 0.000 1.045 85 F HN 0.139 nan 8.300 nan 0.000 0.516 86 D N 0.244 120.656 120.400 0.021 0.000 2.123 86 D HA -0.215 4.428 4.640 0.005 0.000 0.196 86 D C 2.325 178.603 176.300 -0.038 0.000 0.992 86 D CA 1.575 55.620 54.000 0.075 0.000 0.833 86 D CB -0.366 40.528 40.800 0.156 0.000 0.954 86 D HN 0.390 nan 8.370 nan 0.000 0.455 87 A N 0.901 123.706 122.820 -0.026 0.000 1.929 87 A HA -0.088 4.235 4.320 0.005 0.000 0.216 87 A C 2.208 179.806 177.584 0.023 0.000 1.176 87 A CA 0.498 52.563 52.037 0.046 0.000 0.628 87 A CB -0.269 18.750 19.000 0.033 0.000 0.816 87 A HN 0.098 nan 8.150 nan 0.000 0.444 88 I N -0.442 119.994 120.570 -0.223 0.000 2.226 88 I HA -0.193 3.980 4.170 0.005 0.000 0.245 88 I C 2.410 178.297 176.117 -0.383 0.000 1.100 88 I CA 1.241 62.272 61.300 -0.448 0.000 1.374 88 I CB -1.165 36.290 38.000 -0.908 0.000 1.057 88 I HN 0.370 nan 8.210 nan 0.000 0.413 89 L N 0.027 120.844 121.223 -0.677 0.000 2.093 89 L HA -0.221 4.122 4.340 0.005 0.000 0.208 89 L C 2.494 179.381 176.870 0.029 0.000 1.085 89 L CA 1.631 56.259 54.840 -0.353 0.000 0.755 89 L CB -1.059 40.746 42.059 -0.423 0.000 0.904 89 L HN 0.175 nan 8.230 nan 0.000 0.435 90 Y N -1.453 118.816 120.300 -0.053 0.000 2.333 90 Y HA -0.303 4.249 4.550 0.005 0.000 0.290 90 Y C 2.425 178.359 175.900 0.057 0.000 1.144 90 Y CA 1.741 59.853 58.100 0.021 0.000 1.228 90 Y CB -0.461 38.007 38.460 0.013 0.000 0.985 90 Y HN 0.413 nan 8.280 nan 0.000 0.542 91 Y N -0.489 119.793 120.300 -0.031 0.000 2.128 91 Y HA -0.371 4.183 4.550 0.006 0.000 0.284 91 Y C 1.754 177.532 175.900 -0.204 0.000 1.154 91 Y CA 2.150 60.138 58.100 -0.188 0.000 1.149 91 Y CB -1.004 37.248 38.460 -0.346 0.000 0.976 91 Y HN 0.188 nan 8.280 nan 0.000 0.505 92 Y N 0.216 120.447 120.300 -0.115 0.000 2.184 92 Y HA -0.216 4.336 4.550 0.004 0.000 0.290 92 Y C 2.681 178.509 175.900 -0.120 0.000 1.129 92 Y CA 1.881 59.958 58.100 -0.038 0.000 1.144 92 Y CB -0.840 37.642 38.460 0.037 0.000 0.995 92 Y HN 0.143 nan 8.280 nan 0.000 0.513 93 Q N -0.293 119.500 119.800 -0.012 0.000 2.135 93 Q HA -0.173 4.169 4.340 0.005 0.000 0.204 93 Q C 2.243 178.080 176.000 -0.270 0.000 0.981 93 Q CA 1.968 57.696 55.803 -0.125 0.000 0.856 93 Q CB -0.288 28.378 28.738 -0.121 0.000 0.902 93 Q HN 0.518 nan 8.270 nan 0.000 0.425 94 S N -1.301 114.106 115.700 -0.488 0.000 2.562 94 S HA 0.169 4.641 4.470 0.005 0.000 0.221 94 S C 1.329 175.781 174.600 -0.246 0.000 0.975 94 S CA 0.282 58.200 58.200 -0.469 0.000 0.918 94 S CB 0.440 63.213 63.200 -0.711 0.000 0.772 94 S HN 0.499 nan 8.310 nan 0.000 0.531 95 G N 0.291 108.973 108.800 -0.197 0.000 2.182 95 G HA2 0.165 4.128 3.960 0.005 0.000 0.248 95 G HA3 0.165 4.128 3.960 0.005 0.000 0.248 95 G C 0.829 175.684 174.900 -0.075 0.000 1.042 95 G CA 0.135 45.167 45.100 -0.113 0.000 0.775 95 G HN 1.826 nan 8.290 nan 0.000 0.501 96 G N -1.679 106.910 108.800 -0.353 0.000 2.227 96 G HA2 -0.115 3.847 3.960 0.005 0.000 0.168 96 G HA3 -0.115 3.847 3.960 0.005 0.000 0.168 96 G C 0.243 175.035 174.900 -0.179 0.000 1.006 96 G CA 0.279 45.071 45.100 -0.513 0.000 0.684 96 G HN 0.800 nan 8.290 nan 0.000 0.489 97 R N 0.287 120.740 120.500 -0.077 0.000 2.242 97 R HA 0.462 4.805 4.340 0.005 0.000 0.334 97 R C -0.645 175.830 176.300 0.293 0.000 1.071 97 R CA -0.438 55.741 56.100 0.132 0.000 0.922 97 R CB 0.793 31.196 30.300 0.173 0.000 1.023 97 R HN 0.140 nan 8.270 nan 0.000 0.458 98 L N 5.194 126.602 121.223 0.307 0.000 2.277 98 L HA 0.342 4.684 4.340 0.005 0.000 0.284 98 L C -0.821 176.226 176.870 0.295 0.000 1.028 98 L CA -0.228 54.765 54.840 0.255 0.000 0.835 98 L CB 0.627 42.724 42.059 0.064 0.000 1.215 98 L HN 0.403 nan 8.230 nan 0.000 0.425 99 R N 4.212 124.852 120.500 0.233 0.000 2.534 99 R HA 0.440 4.783 4.340 0.005 0.000 0.301 99 R C -0.617 175.640 176.300 -0.071 0.000 0.961 99 R CA -0.758 55.437 56.100 0.159 0.000 0.871 99 R CB 1.654 31.985 30.300 0.050 0.000 1.170 99 R HN 0.590 nan 8.270 nan 0.000 0.446 100 R N 3.370 123.828 120.500 -0.070 0.000 2.265 100 R HA 0.294 4.636 4.340 0.005 0.000 0.314 100 R C -2.005 174.067 176.300 -0.380 0.000 1.053 100 R CA -1.334 54.397 56.100 -0.614 0.000 0.931 100 R CB 0.495 30.671 30.300 -0.206 0.000 1.024 100 R HN 0.266 nan 8.270 nan 0.000 0.457 101 P HA -0.094 nan 4.420 nan 0.000 0.268 101 P C 0.633 177.831 177.300 -0.169 0.000 1.205 101 P CA -0.204 62.753 63.100 -0.238 0.000 0.771 101 P CB 0.951 32.530 31.700 -0.201 0.000 0.858 102 V N 3.049 122.899 119.914 -0.106 0.000 2.469 102 V HA -0.256 3.866 4.120 0.005 0.000 0.251 102 V C 1.551 177.613 176.094 -0.053 0.000 1.064 102 V CA 2.562 64.820 62.300 -0.070 0.000 1.066 102 V CB -1.203 30.589 31.823 -0.052 0.000 0.667 102 V HN 0.735 nan 8.190 nan 0.000 0.461 103 N N -1.014 117.655 118.700 -0.050 0.000 2.398 103 N HA 0.041 4.784 4.740 0.005 0.000 0.188 103 N C -0.053 175.446 175.510 -0.018 0.000 1.122 103 N CA 0.072 53.106 53.050 -0.026 0.000 0.866 103 N CB 0.341 38.818 38.487 -0.017 0.000 0.970 103 N HN 0.354 nan 8.380 nan 0.000 0.462 104 V N 1.912 121.801 119.914 -0.041 0.000 2.328 104 V HA 0.349 4.472 4.120 0.005 0.000 0.278 104 V C -2.149 173.958 176.094 0.022 0.000 1.021 104 V CA -2.005 60.292 62.300 -0.006 0.000 0.838 104 V CB 1.018 32.831 31.823 -0.018 0.000 0.999 104 V HN 0.064 nan 8.190 nan 0.000 0.447 105 P HA -0.023 nan 4.420 nan 0.000 0.265 105 P C 0.816 178.191 177.300 0.125 0.000 1.187 105 P CA -0.090 63.051 63.100 0.068 0.000 0.766 105 P CB 0.674 32.409 31.700 0.058 0.000 0.820 106 L N 3.881 125.180 121.223 0.127 0.000 2.042 106 L HA -0.224 4.119 4.340 0.005 0.000 0.210 106 L C 1.661 178.647 176.870 0.193 0.000 1.076 106 L CA 2.255 57.213 54.840 0.197 0.000 0.749 106 L CB -1.124 41.015 42.059 0.134 0.000 0.893 106 L HN 0.405 nan 8.230 nan 0.000 0.432 107 D N -0.552 119.920 120.400 0.121 0.000 2.117 107 D HA -0.249 4.394 4.640 0.005 0.000 0.198 107 D C 2.191 178.544 176.300 0.088 0.000 0.982 107 D CA 2.024 56.079 54.000 0.091 0.000 0.828 107 D CB -0.814 40.021 40.800 0.059 0.000 0.967 107 D HN 0.508 nan 8.370 nan 0.000 0.464 108 I N -0.513 120.118 120.570 0.101 0.000 2.142 108 I HA -0.222 3.951 4.170 0.005 0.000 0.240 108 I C 2.397 178.586 176.117 0.119 0.000 1.078 108 I CA 1.052 62.408 61.300 0.094 0.000 1.343 108 I CB -0.323 37.737 38.000 0.101 0.000 1.046 108 I HN -0.126 nan 8.210 nan 0.000 0.405 109 F N 1.467 121.428 119.950 0.018 0.000 2.171 109 F HA -0.212 4.317 4.527 0.004 0.000 0.300 109 F C 2.670 178.439 175.800 -0.052 0.000 1.090 109 F CA 1.570 59.561 58.000 -0.015 0.000 1.293 109 F CB -0.293 38.706 39.000 -0.002 0.000 1.013 109 F HN -0.061 nan 8.300 nan 0.000 0.486 110 S N -0.154 115.551 115.700 0.008 0.000 2.402 110 S HA -0.176 4.297 4.470 0.005 0.000 0.229 110 S C 1.811 176.336 174.600 -0.125 0.000 1.021 110 S CA 1.311 59.465 58.200 -0.078 0.000 0.974 110 S CB -0.358 62.893 63.200 0.085 0.000 0.800 110 S HN 0.496 nan 8.310 nan 0.000 0.484 111 E N 0.765 120.923 120.200 -0.070 0.000 2.110 111 E HA -0.131 4.222 4.350 0.005 0.000 0.193 111 E C 2.024 178.567 176.600 -0.095 0.000 0.988 111 E CA 0.844 57.207 56.400 -0.062 0.000 0.804 111 E CB -0.010 29.671 29.700 -0.032 0.000 0.745 111 E HN 0.389 nan 8.360 nan 0.000 0.458 112 E N 0.607 120.717 120.200 -0.150 0.000 2.107 112 E HA -0.120 4.233 4.350 0.005 0.000 0.191 112 E C 2.188 178.720 176.600 -0.113 0.000 0.982 112 E CA 0.580 56.920 56.400 -0.101 0.000 0.809 112 E CB -0.164 29.505 29.700 -0.052 0.000 0.756 112 E HN 0.354 nan 8.360 nan 0.000 0.459 113 I N 1.170 121.501 120.570 -0.398 0.000 2.163 113 I HA -0.307 3.866 4.170 0.005 0.000 0.243 113 I C 2.569 178.542 176.117 -0.240 0.000 1.085 113 I CA 1.321 62.364 61.300 -0.427 0.000 1.347 113 I CB -0.258 37.381 38.000 -0.602 0.000 1.044 113 I HN 0.029 nan 8.210 nan 0.000 0.408 114 R N 0.004 120.396 120.500 -0.181 0.000 2.075 114 R HA -0.162 4.180 4.340 0.005 0.000 0.232 114 R C 2.383 178.605 176.300 -0.130 0.000 1.126 114 R CA 1.521 57.543 56.100 -0.130 0.000 0.963 114 R CB -0.725 29.525 30.300 -0.082 0.000 0.858 114 R HN 0.278 nan 8.270 nan 0.000 0.435 115 F N 1.081 120.882 119.950 -0.248 0.000 2.069 115 F HA -0.249 4.280 4.527 0.004 0.000 0.298 115 F C 1.588 177.146 175.800 -0.404 0.000 1.113 115 F CA 1.517 59.306 58.000 -0.351 0.000 1.214 115 F CB -0.441 38.244 39.000 -0.524 0.000 0.978 115 F HN -0.062 nan 8.300 nan 0.000 0.474 116 Y N 0.827 120.969 120.300 -0.263 0.000 2.632 116 Y HA 0.020 4.573 4.550 0.006 0.000 0.301 116 Y C 0.609 176.333 175.900 -0.293 0.000 1.172 116 Y CA 0.702 58.601 58.100 -0.336 0.000 1.328 116 Y CB -0.735 37.611 38.460 -0.189 0.000 1.016 116 Y HN 0.183 nan 8.280 nan 0.000 0.529 117 E N -0.357 119.730 120.200 -0.189 0.000 2.320 117 E HA -0.270 4.083 4.350 0.005 0.000 0.234 117 E C 0.688 177.204 176.600 -0.141 0.000 1.183 117 E CA 0.170 56.476 56.400 -0.157 0.000 0.713 117 E CB -1.633 27.981 29.700 -0.143 0.000 1.226 117 E HN 0.579 nan 8.360 nan 0.000 0.382 118 L N -0.453 120.633 121.223 -0.228 0.000 2.201 118 L HA -0.026 4.317 4.340 0.005 0.000 0.212 118 L C 1.328 178.037 176.870 -0.269 0.000 1.105 118 L CA 1.209 55.826 54.840 -0.371 0.000 0.775 118 L CB -0.509 41.130 42.059 -0.700 0.000 0.913 118 L HN 0.554 nan 8.230 nan 0.000 0.440 119 G N -0.453 108.232 108.800 -0.192 0.000 2.587 119 G HA2 -0.136 3.827 3.960 0.005 0.000 0.686 119 G HA3 -0.136 3.827 3.960 0.005 0.000 0.686 119 G C 0.135 174.972 174.900 -0.105 0.000 1.236 119 G CA -0.561 44.469 45.100 -0.116 0.000 0.820 119 G HN 0.006 nan 8.290 nan 0.000 0.645 120 E N 0.067 120.230 120.200 -0.062 0.000 2.150 120 E HA -0.105 4.248 4.350 0.005 0.000 0.193 120 E C 2.016 178.600 176.600 -0.027 0.000 0.985 120 E CA 1.315 57.690 56.400 -0.041 0.000 0.814 120 E CB 0.059 29.744 29.700 -0.024 0.000 0.752 120 E HN 0.767 nan 8.360 nan 0.000 0.466 121 E N 0.975 121.161 120.200 -0.022 0.000 2.038 121 E HA -0.193 4.160 4.350 0.005 0.000 0.195 121 E C 2.063 178.660 176.600 -0.006 0.000 1.000 121 E CA 1.166 57.564 56.400 -0.004 0.000 0.803 121 E CB -0.031 29.674 29.700 0.010 0.000 0.750 121 E HN 0.162 nan 8.360 nan 0.000 0.448 122 A N 0.991 123.784 122.820 -0.045 0.000 1.892 122 A HA -0.261 4.061 4.320 0.005 0.000 0.218 122 A C 2.195 179.753 177.584 -0.044 0.000 1.188 122 A CA 2.187 54.178 52.037 -0.076 0.000 0.631 122 A CB -0.718 18.120 19.000 -0.270 0.000 0.822 122 A HN 0.466 nan 8.150 nan 0.000 0.447 123 M N -0.105 119.456 119.600 -0.065 0.000 2.108 123 M HA -0.172 4.311 4.480 0.005 0.000 0.261 123 M C 1.786 178.143 176.300 0.094 0.000 1.066 123 M CA 2.174 57.484 55.300 0.017 0.000 1.107 123 M CB -0.470 32.114 32.600 -0.026 0.000 1.356 123 M HN 0.556 nan 8.290 nan 0.000 0.406 124 E N -0.278 119.949 120.200 0.045 0.000 2.035 124 E HA -0.296 4.057 4.350 0.005 0.000 0.204 124 E C 2.068 178.702 176.600 0.056 0.000 1.025 124 E CA 2.224 58.648 56.400 0.041 0.000 0.835 124 E CB -0.349 29.366 29.700 0.024 0.000 0.764 124 E HN 0.584 nan 8.360 nan 0.000 0.457 125 M N -0.297 119.343 119.600 0.068 0.000 2.082 125 M HA -0.207 4.276 4.480 0.005 0.000 0.258 125 M C 2.319 178.681 176.300 0.102 0.000 1.069 125 M CA 1.459 56.804 55.300 0.076 0.000 1.102 125 M CB -0.374 32.279 32.600 0.090 0.000 1.336 125 M HN 0.148 nan 8.290 nan 0.000 0.404 126 F N 0.931 120.882 119.950 0.001 0.000 2.102 126 F HA -0.207 4.323 4.527 0.005 0.000 0.298 126 F C 2.318 178.128 175.800 0.016 0.000 1.105 126 F CA 1.622 59.631 58.000 0.016 0.000 1.239 126 F CB -0.360 38.647 39.000 0.012 0.000 0.991 126 F HN -0.019 nan 8.300 nan 0.000 0.474 127 R N 0.507 121.001 120.500 -0.010 0.000 2.132 127 R HA -0.245 4.098 4.340 0.005 0.000 0.233 127 R C 2.170 178.369 176.300 -0.168 0.000 1.125 127 R CA 2.295 58.336 56.100 -0.100 0.000 0.914 127 R CB -0.974 29.327 30.300 0.003 0.000 0.845 127 R HN 0.376 nan 8.270 nan 0.000 0.431 128 E N 0.424 120.570 120.200 -0.091 0.000 2.095 128 E HA -0.263 4.090 4.350 0.005 0.000 0.212 128 E C 1.738 178.268 176.600 -0.117 0.000 1.044 128 E CA 2.129 58.481 56.400 -0.080 0.000 0.857 128 E CB -0.257 29.417 29.700 -0.044 0.000 0.764 128 E HN 0.364 nan 8.360 nan 0.000 0.462 129 D N -0.019 120.298 120.400 -0.137 0.000 2.158 129 D HA -0.162 4.481 4.640 0.005 0.000 0.197 129 D C 1.681 177.851 176.300 -0.216 0.000 0.995 129 D CA 1.253 55.165 54.000 -0.146 0.000 0.846 129 D CB -0.136 40.599 40.800 -0.108 0.000 0.941 129 D HN 0.159 nan 8.370 nan 0.000 0.456 130 E N -0.178 119.803 120.200 -0.364 0.000 2.332 130 E HA 0.320 4.673 4.350 0.005 0.000 0.257 130 E C 1.052 177.537 176.600 -0.191 0.000 0.786 130 E CA 0.679 56.874 56.400 -0.341 0.000 1.380 130 E CB -0.262 29.096 29.700 -0.570 0.000 1.300 130 E HN 0.155 nan 8.360 nan 0.000 0.536 131 G N 0.000 108.702 108.800 -0.164 0.000 5.446 131 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 131 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 131 G CA 0.000 45.044 45.100 -0.092 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925