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 2wb1_1_H DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLSIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.129 176.117 0.019 0.000 0.000 9 I CA 0.000 61.305 61.300 0.008 0.000 0.000 9 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 10 D N 7.425 127.846 120.400 0.034 0.000 4.288 10 D HA -0.117 4.522 4.640 -0.000 0.000 0.234 10 D C -2.264 174.115 176.300 0.132 0.000 1.054 10 D CA 0.503 54.547 54.000 0.072 0.000 1.227 10 D CB 0.306 41.155 40.800 0.082 0.000 0.788 10 D HN 0.372 nan 8.370 nan 0.000 0.393 11 P HA 0.332 nan 4.420 nan 0.000 0.209 11 P C 0.038 177.375 177.300 0.061 0.000 1.872 11 P CA -0.515 62.668 63.100 0.139 0.000 1.020 11 P CB 0.452 32.182 31.700 0.050 0.000 1.813 12 R N 0.421 120.920 120.500 -0.002 0.000 2.596 12 R HA 0.365 4.705 4.340 -0.000 0.000 0.216 12 R C 0.525 176.349 176.300 -0.793 0.000 1.348 12 R CA -1.449 54.457 56.100 -0.324 0.000 1.009 12 R CB -0.532 29.646 30.300 -0.203 0.000 1.947 12 R HN 0.138 nan 8.270 nan 0.000 0.526 13 I N 3.588 123.799 120.570 -0.598 0.000 3.376 13 I HA -0.158 4.012 4.170 -0.000 0.000 0.308 13 I C -0.612 175.244 176.117 -0.436 0.000 1.159 13 I CA 0.944 62.013 61.300 -0.385 0.000 1.914 13 I CB -0.712 37.191 38.000 -0.162 0.000 1.634 13 I HN 0.221 nan 8.210 nan 0.000 0.913 14 H N 7.380 126.491 119.070 0.068 0.000 2.716 14 H HA 0.154 4.710 4.556 -0.000 0.000 0.260 14 H C 0.185 175.625 175.328 0.185 0.000 1.280 14 H CA -0.398 55.709 56.048 0.098 0.000 1.506 14 H CB 0.068 29.874 29.762 0.073 0.000 1.514 14 H HN 0.639 nan 8.280 nan 0.000 0.502 15 Y N 1.624 121.985 120.300 0.101 0.000 2.747 15 Y HA -0.469 4.081 4.550 -0.000 0.000 0.477 15 Y C 0.369 176.291 175.900 0.038 0.000 1.168 15 Y CA 2.634 60.770 58.100 0.060 0.000 2.775 15 Y CB -1.383 37.112 38.460 0.058 0.000 1.067 15 Y HN 0.359 nan 8.280 nan 0.000 0.583 16 L N -0.155 121.003 121.223 -0.108 0.000 2.467 16 L HA 0.392 4.732 4.340 -0.000 0.000 0.213 16 L C 1.021 177.832 176.870 -0.098 0.000 1.053 16 L CA 1.030 55.722 54.840 -0.247 0.000 0.847 16 L CB -0.153 41.756 42.059 -0.250 0.000 1.075 16 L HN 0.185 nan 8.230 nan 0.000 0.479 17 V N 3.908 123.804 119.914 -0.030 0.000 2.455 17 V HA 0.330 4.450 4.120 -0.000 0.000 0.273 17 V C -2.036 174.066 176.094 0.013 0.000 1.045 17 V CA -1.701 60.603 62.300 0.008 0.000 0.976 17 V CB 0.732 32.564 31.823 0.015 0.000 0.993 17 V HN 0.005 nan 8.190 nan 0.000 0.475 18 P HA 0.277 nan 4.420 nan 0.000 0.276 18 P C -1.140 176.219 177.300 0.098 0.000 1.252 18 P CA -0.630 62.479 63.100 0.015 0.000 0.802 18 P CB 0.737 32.405 31.700 -0.054 0.000 1.035 19 K N 1.692 122.113 120.400 0.036 0.000 2.349 19 K HA 0.181 4.501 4.320 -0.000 0.000 0.289 19 K C -0.160 176.486 176.600 0.076 0.000 1.064 19 K CA -0.208 56.129 56.287 0.083 0.000 0.947 19 K CB -0.119 32.394 32.500 0.023 0.000 1.007 19 K HN 0.541 nan 8.250 nan 0.000 0.478 20 H N 1.539 120.600 119.070 -0.015 0.000 2.525 20 H HA 0.236 4.791 4.556 -0.000 0.000 0.339 20 H C -0.275 175.060 175.328 0.012 0.000 1.109 20 H CA -0.078 55.973 56.048 0.004 0.000 1.352 20 H CB 0.953 30.720 29.762 0.008 0.000 1.461 20 H HN 0.444 nan 8.280 nan 0.000 0.533 21 E N 1.384 121.658 120.200 0.123 0.000 2.272 21 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 21 E C -0.778 175.879 176.600 0.095 0.000 0.877 21 E CA -0.921 55.533 56.400 0.091 0.000 0.755 21 E CB 2.635 32.373 29.700 0.063 0.000 1.192 21 E HN 0.257 nan 8.360 nan 0.000 0.422 22 V N 2.457 122.415 119.914 0.074 0.000 2.953 22 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 22 V C 0.081 176.209 176.094 0.057 0.000 1.073 22 V CA -0.604 61.733 62.300 0.063 0.000 1.064 22 V CB 0.474 32.322 31.823 0.041 0.000 1.047 22 V HN 0.513 nan 8.190 nan 0.000 0.478 23 L N 1.619 122.873 121.223 0.051 0.000 2.341 23 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 23 L C 0.392 177.282 176.870 0.033 0.000 1.005 23 L CA -0.192 54.674 54.840 0.043 0.000 0.818 23 L CB 2.002 44.084 42.059 0.038 0.000 1.259 23 L HN 0.663 nan 8.230 nan 0.000 0.418 24 S N 3.016 118.734 115.700 0.030 0.000 2.552 24 S HA 0.064 4.534 4.470 -0.000 0.000 0.289 24 S C 1.713 176.333 174.600 0.032 0.000 1.304 24 S CA -0.594 57.621 58.200 0.026 0.000 1.063 24 S CB 0.498 63.712 63.200 0.023 0.000 0.848 24 S HN 0.392 nan 8.310 nan 0.000 0.499 25 I N 2.579 123.166 120.570 0.029 0.000 2.290 25 I HA -0.258 3.912 4.170 -0.000 0.000 0.253 25 I C 1.952 178.102 176.117 0.055 0.000 1.112 25 I CA 1.507 62.830 61.300 0.039 0.000 1.377 25 I CB -1.286 36.725 38.000 0.019 0.000 1.060 25 I HN 0.651 nan 8.210 nan 0.000 0.428 26 D N 0.955 121.376 120.400 0.035 0.000 2.078 26 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 26 D C 1.963 178.314 176.300 0.085 0.000 0.990 26 D CA 1.868 55.892 54.000 0.040 0.000 0.827 26 D CB -0.084 40.726 40.800 0.017 0.000 0.975 26 D HN 0.650 nan 8.370 nan 0.000 0.451 27 E N 1.031 121.267 120.200 0.059 0.000 2.299 27 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 27 E C 1.940 178.558 176.600 0.031 0.000 0.998 27 E CA 0.628 57.058 56.400 0.051 0.000 0.851 27 E CB -0.009 29.712 29.700 0.036 0.000 0.795 27 E HN 0.114 nan 8.360 nan 0.000 0.492 28 A N 0.876 123.717 122.820 0.034 0.000 1.968 28 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 28 A C 1.970 179.564 177.584 0.016 0.000 1.169 28 A CA 1.069 53.102 52.037 -0.007 0.000 0.638 28 A CB -0.799 18.210 19.000 0.016 0.000 0.812 28 A HN 0.487 nan 8.150 nan 0.000 0.446 29 Y N 0.593 120.871 120.300 -0.037 0.000 2.145 29 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 29 Y C 2.223 178.102 175.900 -0.036 0.000 1.145 29 Y CA 2.311 60.393 58.100 -0.030 0.000 1.148 29 Y CB -0.231 38.219 38.460 -0.017 0.000 0.981 29 Y HN 0.244 nan 8.280 nan 0.000 0.507 30 K N 0.026 120.422 120.400 -0.007 0.000 2.362 30 K HA -0.105 4.215 4.320 -0.000 0.000 0.200 30 K C 1.803 178.318 176.600 -0.142 0.000 1.046 30 K CA 1.225 57.459 56.287 -0.087 0.000 0.952 30 K CB -0.202 32.316 32.500 0.030 0.000 0.753 30 K HN 0.444 nan 8.250 nan 0.000 0.466 31 I N 0.328 120.808 120.570 -0.150 0.000 2.206 31 I HA -0.239 3.931 4.170 -0.000 0.000 0.239 31 I C 1.782 177.782 176.117 -0.195 0.000 1.078 31 I CA 0.940 62.128 61.300 -0.187 0.000 1.367 31 I CB -0.113 37.697 38.000 -0.317 0.000 1.078 31 I HN 0.081 nan 8.210 nan 0.000 0.413 32 L N 0.687 121.785 121.223 -0.209 0.000 2.549 32 L HA -0.142 4.198 4.340 -0.000 0.000 0.229 32 L C 2.399 179.143 176.870 -0.210 0.000 1.158 32 L CA 0.927 55.660 54.840 -0.177 0.000 0.842 32 L CB -0.399 41.581 42.059 -0.130 0.000 0.952 32 L HN 0.235 nan 8.230 nan 0.000 0.452 33 K N -0.347 119.871 120.400 -0.305 0.000 2.202 33 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 33 K C 1.939 178.438 176.600 -0.169 0.000 1.051 33 K CA 0.352 56.462 56.287 -0.295 0.000 0.977 33 K CB 0.324 32.532 32.500 -0.487 0.000 0.792 33 K HN 0.123 nan 8.250 nan 0.000 0.469 34 E N 1.014 121.127 120.200 -0.145 0.000 2.072 34 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 34 E C 1.973 178.539 176.600 -0.056 0.000 0.985 34 E CA 0.808 57.160 56.400 -0.081 0.000 0.801 34 E CB 0.075 29.739 29.700 -0.059 0.000 0.750 34 E HN 0.310 nan 8.360 nan 0.000 0.452 35 L N -0.250 120.936 121.223 -0.061 0.000 2.291 35 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 35 L C 1.149 177.994 176.870 -0.042 0.000 1.120 35 L CA 0.556 55.375 54.840 -0.035 0.000 0.799 35 L CB -0.380 41.664 42.059 -0.025 0.000 0.925 35 L HN 0.201 nan 8.230 nan 0.000 0.446 36 G N 2.011 110.771 108.800 -0.066 0.000 2.359 36 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.298 36 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.298 36 G C -0.140 174.732 174.900 -0.048 0.000 1.030 36 G CA 0.699 45.763 45.100 -0.060 0.000 1.149 36 G HN 0.524 nan 8.290 nan 0.000 0.512 37 I N -3.613 116.924 120.570 -0.056 0.000 2.994 37 I HA 0.755 4.925 4.170 -0.000 0.000 0.306 37 I C 0.217 176.303 176.117 -0.052 0.000 1.195 37 I CA -1.885 59.390 61.300 -0.042 0.000 1.001 37 I CB 1.513 39.496 38.000 -0.028 0.000 1.244 37 I HN 0.018 nan 8.210 nan 0.000 0.437 38 R N 2.973 123.445 120.500 -0.048 0.000 2.641 38 R HA 0.251 4.591 4.340 -0.000 0.000 0.269 38 R C -1.658 174.578 176.300 -0.106 0.000 1.074 38 R CA -1.340 54.717 56.100 -0.071 0.000 1.133 38 R CB 0.513 30.774 30.300 -0.066 0.000 1.029 38 R HN 0.528 nan 8.270 nan 0.000 0.488 39 P HA -0.072 nan 4.420 nan 0.000 0.230 39 P C -0.234 176.730 177.300 -0.559 0.000 1.158 39 P CA 1.052 63.979 63.100 -0.289 0.000 0.769 39 P CB 0.305 31.844 31.700 -0.270 0.000 0.807 40 E N -0.353 119.556 120.200 -0.485 0.000 2.489 40 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 40 E C 1.656 178.456 176.600 0.334 0.000 1.057 40 E CA 0.357 56.653 56.400 -0.173 0.000 0.866 40 E CB -0.622 28.968 29.700 -0.183 0.000 0.916 40 E HN 0.392 nan 8.360 nan 0.000 0.500 41 Q N 0.122 119.994 119.800 0.121 0.000 2.360 41 Q HA 0.191 4.530 4.340 -0.000 0.000 0.202 41 Q C 0.067 176.112 176.000 0.075 0.000 0.915 41 Q CA -0.008 55.848 55.803 0.088 0.000 0.943 41 Q CB 0.350 29.103 28.738 0.024 0.000 1.064 41 Q HN 0.316 nan 8.270 nan 0.000 0.511 42 L N 0.919 122.243 121.223 0.168 0.000 2.418 42 L HA 0.124 4.464 4.340 -0.000 0.000 0.265 42 L C -1.489 175.433 176.870 0.086 0.000 1.143 42 L CA -1.816 53.131 54.840 0.178 0.000 0.809 42 L CB 0.269 42.497 42.059 0.280 0.000 1.124 42 L HN -0.147 nan 8.230 nan 0.000 0.456 43 P HA -0.193 nan 4.420 nan 0.000 0.218 43 P C -1.113 176.146 177.300 -0.069 0.000 1.150 43 P CA 1.077 64.090 63.100 -0.144 0.000 0.841 43 P CB 0.033 31.719 31.700 -0.023 0.000 0.784 44 W N -3.813 117.565 121.300 0.130 0.000 3.078 44 W HA -0.106 4.554 4.660 -0.000 0.000 0.321 44 W C -0.445 176.132 176.519 0.097 0.000 0.156 44 W CA -1.313 56.118 57.345 0.144 0.000 0.459 44 W CB -1.921 27.623 29.460 0.140 0.000 2.859 44 W HN -0.196 nan 8.180 nan 0.000 0.416 45 I N 1.173 121.931 120.570 0.313 0.000 2.769 45 I HA 0.383 4.553 4.170 -0.000 0.000 0.298 45 I C 0.719 176.910 176.117 0.123 0.000 1.128 45 I CA -1.358 60.054 61.300 0.186 0.000 1.031 45 I CB 2.049 40.135 38.000 0.143 0.000 1.235 45 I HN 0.228 nan 8.210 nan 0.000 0.423 46 R N 2.174 122.733 120.500 0.098 0.000 2.615 46 R HA 0.370 4.710 4.340 -0.000 0.000 0.270 46 R C 0.908 177.216 176.300 0.013 0.000 1.081 46 R CA 0.223 56.355 56.100 0.054 0.000 1.154 46 R CB 1.074 31.408 30.300 0.057 0.000 1.063 46 R HN 0.823 nan 8.270 nan 0.000 0.519 47 A N 1.232 124.046 122.820 -0.010 0.000 1.930 47 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 47 A C 1.970 179.546 177.584 -0.012 0.000 1.175 47 A CA 1.631 53.654 52.037 -0.023 0.000 0.627 47 A CB -0.323 18.657 19.000 -0.033 0.000 0.815 47 A HN 0.762 nan 8.150 nan 0.000 0.443 48 S N 0.248 115.947 115.700 -0.002 0.000 2.400 48 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 48 S C 0.778 175.378 174.600 -0.000 0.000 1.025 48 S CA 0.836 59.036 58.200 0.001 0.000 0.993 48 S CB -0.602 62.603 63.200 0.010 0.000 0.808 48 S HN 0.689 nan 8.310 nan 0.000 0.478 49 D N 3.059 123.460 120.400 0.003 0.000 2.502 49 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 49 D C -1.236 175.049 176.300 -0.026 0.000 1.188 49 D CA -1.439 52.560 54.000 -0.002 0.000 0.890 49 D CB 0.769 41.574 40.800 0.009 0.000 1.140 49 D HN 0.049 nan 8.370 nan 0.000 0.505 50 P HA -0.205 nan 4.420 nan 0.000 0.218 50 P C 1.285 178.545 177.300 -0.066 0.000 1.146 50 P CA 0.750 63.832 63.100 -0.031 0.000 0.820 50 P CB 0.200 31.891 31.700 -0.014 0.000 0.778 51 V N 0.370 120.210 119.914 -0.123 0.000 2.407 51 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 51 V C 2.800 178.781 176.094 -0.189 0.000 1.041 51 V CA 1.874 64.031 62.300 -0.237 0.000 1.040 51 V CB -1.743 29.751 31.823 -0.548 0.000 0.671 51 V HN 0.088 nan 8.190 nan 0.000 0.455 52 A N 0.244 122.987 122.820 -0.128 0.000 1.902 52 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 52 A C 2.373 179.928 177.584 -0.048 0.000 1.181 52 A CA 1.383 53.380 52.037 -0.066 0.000 0.623 52 A CB -0.448 18.533 19.000 -0.032 0.000 0.818 52 A HN 0.402 nan 8.150 nan 0.000 0.443 53 R N -0.378 120.096 120.500 -0.043 0.000 2.105 53 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 53 R C 2.504 178.786 176.300 -0.029 0.000 1.135 53 R CA 1.486 57.568 56.100 -0.030 0.000 0.967 53 R CB -0.907 29.380 30.300 -0.023 0.000 0.861 53 R HN 0.568 nan 8.270 nan 0.000 0.442 54 S N 0.751 116.426 115.700 -0.042 0.000 2.371 54 S HA -0.062 4.407 4.470 -0.000 0.000 0.224 54 S C 1.803 176.384 174.600 -0.030 0.000 1.029 54 S CA 0.527 58.706 58.200 -0.034 0.000 0.978 54 S CB -0.009 63.163 63.200 -0.046 0.000 0.833 54 S HN 0.181 nan 8.310 nan 0.000 0.466 55 I N 2.200 122.745 120.570 -0.041 0.000 3.291 55 I HA 0.140 4.310 4.170 -0.000 0.000 0.279 55 I C -0.061 176.050 176.117 -0.010 0.000 1.294 55 I CA 0.267 61.555 61.300 -0.020 0.000 1.428 55 I CB -0.341 37.652 38.000 -0.011 0.000 1.070 55 I HN 0.230 nan 8.210 nan 0.000 0.478 56 N N 1.610 120.300 118.700 -0.017 0.000 2.642 56 N HA -0.182 4.558 4.740 -0.000 0.000 0.269 56 N C -0.288 175.214 175.510 -0.014 0.000 1.073 56 N CA 0.878 53.919 53.050 -0.015 0.000 0.748 56 N CB -0.862 37.620 38.487 -0.010 0.000 0.894 56 N HN 0.419 nan 8.380 nan 0.000 0.548 57 A N 0.982 123.790 122.820 -0.019 0.000 2.294 57 A HA 0.644 4.964 4.320 -0.000 0.000 0.330 57 A C 0.304 177.865 177.584 -0.039 0.000 1.133 57 A CA -0.538 51.486 52.037 -0.022 0.000 0.836 57 A CB 1.047 20.038 19.000 -0.016 0.000 1.190 57 A HN 0.275 nan 8.150 nan 0.000 0.492 58 K N 1.342 121.713 120.400 -0.050 0.000 2.159 58 K HA 0.441 4.761 4.320 -0.000 0.000 0.266 58 K C -2.618 173.916 176.600 -0.111 0.000 0.975 58 K CA -1.693 54.555 56.287 -0.065 0.000 0.865 58 K CB 1.134 33.603 32.500 -0.052 0.000 1.087 58 K HN 0.265 nan 8.250 nan 0.000 0.446 59 P HA -0.017 nan 4.420 nan 0.000 0.235 59 P C 0.037 177.175 177.300 -0.271 0.000 1.670 59 P CA 0.463 63.442 63.100 -0.201 0.000 1.017 59 P CB -0.013 31.601 31.700 -0.144 0.000 1.945 60 G N -0.498 108.116 108.800 -0.311 0.000 4.130 60 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.162 60 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.162 60 G C -0.280 174.507 174.900 -0.188 0.000 1.099 60 G CA -0.349 44.586 45.100 -0.275 0.000 0.889 60 G HN 0.194 nan 8.290 nan 0.000 0.547 61 D N 1.379 121.697 120.400 -0.135 0.000 2.399 61 D HA 0.409 5.049 4.640 -0.000 0.000 0.241 61 D C 0.750 177.012 176.300 -0.063 0.000 1.133 61 D CA 0.203 54.168 54.000 -0.058 0.000 0.890 61 D CB 1.482 42.261 40.800 -0.035 0.000 1.201 61 D HN 0.588 nan 8.370 nan 0.000 0.432 62 I N -1.202 119.384 120.570 0.027 0.000 2.377 62 I HA 0.486 4.656 4.170 -0.000 0.000 0.293 62 I C -0.478 175.701 176.117 0.103 0.000 0.987 62 I CA -0.950 60.402 61.300 0.087 0.000 1.185 62 I CB 1.074 39.167 38.000 0.155 0.000 1.341 62 I HN 0.054 nan 8.210 nan 0.000 0.455 63 I N 5.541 126.197 120.570 0.144 0.000 2.532 63 I HA 0.361 4.530 4.170 -0.000 0.000 0.292 63 I C 0.436 176.689 176.117 0.226 0.000 1.014 63 I CA -0.092 61.306 61.300 0.163 0.000 1.340 63 I CB 1.055 39.162 38.000 0.179 0.000 1.422 63 I HN 0.675 nan 8.210 nan 0.000 0.528 64 R N 6.766 127.377 120.500 0.185 0.000 2.443 64 R HA 0.437 4.777 4.340 -0.000 0.000 0.287 64 R C -1.613 174.688 176.300 0.002 0.000 1.425 64 R CA -0.662 55.566 56.100 0.213 0.000 1.300 64 R CB 0.081 30.539 30.300 0.263 0.000 1.129 64 R HN 0.487 nan 8.270 nan 0.000 0.577 65 I N 5.048 125.530 120.570 -0.146 0.000 2.379 65 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 65 I C 0.051 176.029 176.117 -0.232 0.000 1.063 65 I CA -0.104 61.011 61.300 -0.309 0.000 1.351 65 I CB 0.808 38.501 38.000 -0.513 0.000 1.410 65 I HN 0.386 nan 8.210 nan 0.000 0.505 66 I N 7.288 127.760 120.570 -0.162 0.000 2.312 66 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 66 I C 0.338 176.386 176.117 -0.115 0.000 1.008 66 I CA -0.537 60.686 61.300 -0.128 0.000 1.226 66 I CB 0.411 38.361 38.000 -0.082 0.000 1.371 66 I HN 0.659 nan 8.210 nan 0.000 0.468 67 R N 4.662 125.093 120.500 -0.114 0.000 2.787 67 R HA 0.629 4.969 4.340 -0.000 0.000 0.271 67 R C -0.905 175.355 176.300 -0.066 0.000 0.993 67 R CA -1.138 54.910 56.100 -0.087 0.000 0.993 67 R CB 1.373 31.619 30.300 -0.091 0.000 1.155 67 R HN 0.332 nan 8.270 nan 0.000 0.486 68 K N 0.924 121.293 120.400 -0.053 0.000 2.382 68 K HA 0.073 4.393 4.320 -0.000 0.000 0.275 68 K C -0.257 176.325 176.600 -0.030 0.000 1.009 68 K CA 0.149 56.411 56.287 -0.041 0.000 0.970 68 K CB 1.015 33.496 32.500 -0.032 0.000 0.934 68 K HN 0.506 nan 8.250 nan 0.000 0.479 69 S N 1.629 117.320 115.700 -0.016 0.000 2.500 69 S HA 0.120 4.590 4.470 -0.000 0.000 0.301 69 S C 0.397 175.006 174.600 0.015 0.000 1.092 69 S CA -0.751 57.455 58.200 0.010 0.000 1.030 69 S CB 1.432 64.665 63.200 0.055 0.000 1.031 69 S HN 0.554 nan 8.310 nan 0.000 0.483 70 Q N 2.979 122.787 119.800 0.013 0.000 2.291 70 Q HA 0.101 4.441 4.340 -0.000 0.000 0.206 70 Q C 1.178 177.195 176.000 0.028 0.000 0.976 70 Q CA 1.581 57.393 55.803 0.014 0.000 0.875 70 Q CB -0.116 28.626 28.738 0.007 0.000 0.927 70 Q HN 0.737 nan 8.270 nan 0.000 0.450 71 L N -3.237 118.015 121.223 0.049 0.000 2.526 71 L HA 0.134 4.474 4.340 -0.000 0.000 0.210 71 L C 1.208 178.165 176.870 0.145 0.000 1.048 71 L CA 0.261 55.142 54.840 0.068 0.000 0.852 71 L CB 0.197 42.282 42.059 0.043 0.000 1.128 71 L HN 0.110 nan 8.230 nan 0.000 0.482 72 Y N 0.178 120.464 120.300 -0.023 0.000 2.636 72 Y HA 0.348 4.898 4.550 -0.000 0.000 0.260 72 Y C 1.402 177.289 175.900 -0.022 0.000 1.177 72 Y CA 0.010 58.096 58.100 -0.023 0.000 1.209 72 Y CB 0.496 38.939 38.460 -0.028 0.000 1.166 72 Y HN 0.214 nan 8.280 nan 0.000 0.531 73 G N 1.567 110.358 108.800 -0.016 0.000 4.026 73 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.309 73 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.309 73 G C -0.127 174.713 174.900 -0.101 0.000 1.411 73 G CA 0.531 45.575 45.100 -0.092 0.000 1.037 73 G HN 0.404 nan 8.290 nan 0.000 0.687 74 E N -0.340 119.750 120.200 -0.184 0.000 2.234 74 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 74 E C -0.803 175.706 176.600 -0.153 0.000 0.877 74 E CA -0.708 55.609 56.400 -0.138 0.000 0.758 74 E CB 2.853 32.478 29.700 -0.124 0.000 1.170 74 E HN 0.383 nan 8.360 nan 0.000 0.415 75 V N 2.953 122.828 119.914 -0.064 0.000 2.483 75 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 75 V C -0.261 175.777 176.094 -0.094 0.000 1.035 75 V CA -0.837 61.453 62.300 -0.016 0.000 0.896 75 V CB 1.820 33.675 31.823 0.054 0.000 0.986 75 V HN 0.419 nan 8.190 nan 0.000 0.447 76 V N 3.718 123.561 119.914 -0.119 0.000 2.394 76 V HA 0.613 4.733 4.120 -0.000 0.000 0.282 76 V C 0.193 176.024 176.094 -0.439 0.000 1.031 76 V CA 0.241 62.389 62.300 -0.253 0.000 0.881 76 V CB 1.665 33.374 31.823 -0.191 0.000 0.982 76 V HN 0.971 nan 8.190 nan 0.000 0.451 77 S N 4.165 119.515 115.700 -0.582 0.000 2.740 77 S HA 0.868 5.338 4.470 -0.000 0.000 0.300 77 S C -1.573 172.514 174.600 -0.855 0.000 1.147 77 S CA -0.410 57.412 58.200 -0.629 0.000 0.871 77 S CB 1.587 64.622 63.200 -0.275 0.000 1.173 77 S HN 0.494 nan 8.310 nan 0.000 0.510 78 Y N -0.050 120.253 120.300 0.005 0.000 2.669 78 Y HA 0.760 5.310 4.550 -0.000 0.000 0.335 78 Y C 0.337 176.277 175.900 0.068 0.000 1.116 78 Y CA -1.279 56.840 58.100 0.032 0.000 1.081 78 Y CB 1.346 39.838 38.460 0.053 0.000 1.297 78 Y HN 0.423 nan 8.280 nan 0.000 0.484 79 R N -0.391 120.285 120.500 0.293 0.000 2.781 79 R HA 0.209 4.549 4.340 -0.000 0.000 0.269 79 R C -0.837 175.663 176.300 0.333 0.000 1.025 79 R CA -0.855 55.419 56.100 0.289 0.000 0.914 79 R CB 1.302 31.741 30.300 0.231 0.000 1.236 79 R HN 0.936 nan 8.270 nan 0.000 0.465 80 Y N 0.443 120.896 120.300 0.255 0.000 2.535 80 Y HA 0.203 4.753 4.550 -0.000 0.000 0.266 80 Y C -0.092 175.839 175.900 0.052 0.000 1.088 80 Y CA 0.265 58.455 58.100 0.150 0.000 1.285 80 Y CB 0.947 39.502 38.460 0.158 0.000 1.166 80 Y HN 0.281 nan 8.280 nan 0.000 0.525 81 V N 2.302 122.169 119.914 -0.079 0.000 3.379 81 V HA -0.245 3.875 4.120 -0.000 0.000 0.484 81 V C -0.634 175.257 176.094 -0.339 0.000 0.682 81 V CA -0.276 61.905 62.300 -0.198 0.000 2.029 81 V CB -1.504 30.185 31.823 -0.223 0.000 2.475 81 V HN 0.202 nan 8.190 nan 0.000 0.502 82 I N 0.000 120.464 120.570 -0.177 0.000 0.000 82 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 82 I CA 0.000 61.184 61.300 -0.194 0.000 0.000 82 I CB 0.000 37.885 38.000 -0.191 0.000 0.000 82 I HN 0.000 nan 8.210 nan 0.000 0.000