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 1jbm_1_A DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISRGKLAA 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 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.095 176.094 0.001 0.000 0.000 9 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 9 V CB 0.000 31.820 31.823 -0.004 0.000 0.000 10 N N 2.571 121.273 118.700 0.004 0.000 2.482 10 N HA 0.212 4.952 4.740 -0.001 0.000 0.242 10 N C 1.283 176.795 175.510 0.004 0.000 1.100 10 N CA 0.446 53.499 53.050 0.005 0.000 0.946 10 N CB 1.521 40.014 38.487 0.009 0.000 1.227 10 N HN 1.492 nan 8.380 nan 0.000 0.508 11 V N 1.833 121.748 119.914 0.002 0.000 2.909 11 V HA -0.189 3.930 4.120 -0.001 0.000 0.265 11 V C 1.445 177.541 176.094 0.002 0.000 1.128 11 V CA 1.671 63.972 62.300 0.001 0.000 1.149 11 V CB -0.491 31.333 31.823 0.000 0.000 0.725 11 V HN 0.528 nan 8.190 nan 0.000 0.511 12 Q N 0.687 120.490 119.800 0.005 0.000 2.247 12 Q HA 0.277 4.616 4.340 -0.001 0.000 0.211 12 Q C 1.107 177.112 176.000 0.009 0.000 0.861 12 Q CA 0.413 56.219 55.803 0.006 0.000 0.949 12 Q CB 0.238 28.980 28.738 0.006 0.000 1.115 12 Q HN 0.741 nan 8.270 nan 0.000 0.507 13 R N 0.926 121.432 120.500 0.010 0.000 2.868 13 R HA 0.258 4.597 4.340 -0.001 0.000 0.289 13 R C -1.922 174.384 176.300 0.010 0.000 1.443 13 R CA -1.272 54.838 56.100 0.016 0.000 1.651 13 R CB 0.815 31.128 30.300 0.023 0.000 1.242 13 R HN 0.114 nan 8.270 nan 0.000 0.621 14 P HA -0.167 nan 4.420 nan 0.000 0.222 14 P C 1.085 178.370 177.300 -0.025 0.000 1.147 14 P CA 0.748 63.842 63.100 -0.009 0.000 0.790 14 P CB 0.352 32.049 31.700 -0.006 0.000 0.780 15 L N 0.365 121.583 121.223 -0.008 0.000 2.450 15 L HA -0.102 4.237 4.340 -0.001 0.000 0.224 15 L C 1.497 178.325 176.870 -0.070 0.000 1.149 15 L CA 1.707 56.525 54.840 -0.038 0.000 0.816 15 L CB -1.637 40.464 42.059 0.070 0.000 0.932 15 L HN -0.023 nan 8.230 nan 0.000 0.449 16 D N 0.086 120.483 120.400 -0.005 0.000 2.263 16 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 16 D C 2.201 178.472 176.300 -0.049 0.000 0.971 16 D CA 1.092 55.099 54.000 0.011 0.000 0.867 16 D CB 0.231 41.044 40.800 0.023 0.000 0.929 16 D HN 0.257 nan 8.370 nan 0.000 0.492 17 A N 0.115 122.886 122.820 -0.082 0.000 2.070 17 A HA -0.086 4.233 4.320 -0.001 0.000 0.220 17 A C 2.205 179.696 177.584 -0.155 0.000 1.159 17 A CA 0.687 52.672 52.037 -0.088 0.000 0.656 17 A CB -0.456 18.500 19.000 -0.073 0.000 0.800 17 A HN 0.229 nan 8.150 nan 0.000 0.453 18 L N -1.152 119.880 121.223 -0.317 0.000 2.095 18 L HA -0.040 4.299 4.340 -0.001 0.000 0.204 18 L C 2.854 179.516 176.870 -0.345 0.000 1.080 18 L CA 0.923 55.430 54.840 -0.556 0.000 0.759 18 L CB -0.909 40.322 42.059 -1.380 0.000 0.914 18 L HN 0.473 nan 8.230 nan 0.000 0.439 19 G N 0.411 109.128 108.800 -0.139 0.000 2.469 19 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.219 19 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.219 19 G C 1.316 176.268 174.900 0.086 0.000 1.150 19 G CA 0.903 46.118 45.100 0.192 0.000 0.763 19 G HN 0.340 nan 8.290 nan 0.000 0.561 20 N N 0.592 119.302 118.700 0.016 0.000 2.381 20 N HA -0.023 4.716 4.740 -0.001 0.000 0.182 20 N C 2.004 177.520 175.510 0.010 0.000 1.025 20 N CA 0.845 53.903 53.050 0.014 0.000 0.888 20 N CB -0.005 38.480 38.487 -0.002 0.000 0.965 20 N HN 0.211 nan 8.380 nan 0.000 0.438 21 S N 0.216 115.911 115.700 -0.008 0.000 2.575 21 S HA 0.229 4.698 4.470 -0.001 0.000 0.215 21 S C 0.721 175.339 174.600 0.030 0.000 0.966 21 S CA -0.326 57.872 58.200 -0.002 0.000 0.911 21 S CB 0.348 63.528 63.200 -0.034 0.000 0.780 21 S HN 0.204 nan 8.310 nan 0.000 0.514 22 L N 2.886 124.149 121.223 0.066 0.000 2.525 22 L HA 0.049 4.389 4.340 -0.001 0.000 0.278 22 L C 0.535 177.442 176.870 0.061 0.000 1.218 22 L CA -0.037 54.863 54.840 0.099 0.000 0.878 22 L CB -0.001 42.139 42.059 0.136 0.000 1.127 22 L HN 0.278 nan 8.230 nan 0.000 0.492 23 N N 0.112 118.846 118.700 0.055 0.000 2.863 23 N HA -0.171 4.568 4.740 -0.001 0.000 0.245 23 N C -0.363 175.166 175.510 0.031 0.000 1.001 23 N CA 1.112 54.185 53.050 0.039 0.000 0.901 23 N CB -0.974 37.533 38.487 0.033 0.000 1.124 23 N HN 0.571 nan 8.380 nan 0.000 0.582 24 S N 0.491 116.210 115.700 0.032 0.000 2.648 24 S HA 0.630 5.099 4.470 -0.001 0.000 0.305 24 S C -2.430 172.185 174.600 0.026 0.000 1.094 24 S CA -1.006 57.209 58.200 0.025 0.000 0.983 24 S CB 2.854 66.066 63.200 0.020 0.000 1.101 24 S HN -0.042 nan 8.310 nan 0.000 0.514 25 P HA 0.287 nan 4.420 nan 0.000 0.276 25 P C -0.807 176.511 177.300 0.029 0.000 1.230 25 P CA -0.231 62.886 63.100 0.028 0.000 0.776 25 P CB 0.519 32.235 31.700 0.025 0.000 0.888 26 V N 0.897 120.833 119.914 0.036 0.000 3.160 26 V HA 0.643 4.762 4.120 -0.001 0.000 0.310 26 V C -0.467 175.657 176.094 0.051 0.000 1.181 26 V CA -1.200 61.124 62.300 0.040 0.000 1.047 26 V CB 2.215 34.058 31.823 0.032 0.000 1.068 26 V HN 0.282 nan 8.190 nan 0.000 0.441 27 I N 2.518 123.123 120.570 0.059 0.000 2.436 27 I HA 0.510 4.679 4.170 -0.001 0.000 0.289 27 I C -1.103 175.031 176.117 0.028 0.000 1.010 27 I CA -0.560 60.770 61.300 0.051 0.000 1.098 27 I CB 1.978 40.020 38.000 0.070 0.000 1.266 27 I HN 0.431 nan 8.210 nan 0.000 0.434 28 I N 5.849 126.429 120.570 0.016 0.000 2.382 28 I HA 0.309 4.478 4.170 -0.001 0.000 0.285 28 I C -0.109 175.934 176.117 -0.123 0.000 1.007 28 I CA -0.883 60.418 61.300 0.000 0.000 1.142 28 I CB 1.219 39.312 38.000 0.154 0.000 1.289 28 I HN 0.455 nan 8.210 nan 0.000 0.453 29 K N 7.093 127.265 120.400 -0.381 0.000 2.248 29 K HA 0.597 4.916 4.320 -0.001 0.000 0.281 29 K C -0.843 175.585 176.600 -0.286 0.000 1.054 29 K CA -0.165 55.817 56.287 -0.509 0.000 0.903 29 K CB 0.750 32.506 32.500 -1.240 0.000 1.077 29 K HN 0.515 nan 8.250 nan 0.000 0.474 30 L N 3.228 124.338 121.223 -0.189 0.000 2.365 30 L HA 0.425 4.764 4.340 -0.001 0.000 0.267 30 L C 0.385 177.209 176.870 -0.077 0.000 1.033 30 L CA -1.243 53.548 54.840 -0.082 0.000 0.802 30 L CB 0.930 42.990 42.059 0.002 0.000 1.267 30 L HN 0.580 nan 8.230 nan 0.000 0.457 31 K N 1.538 121.921 120.400 -0.029 0.000 2.191 31 K HA 0.118 4.437 4.320 -0.001 0.000 0.205 31 K C 0.092 176.678 176.600 -0.024 0.000 1.084 31 K CA 0.476 56.753 56.287 -0.016 0.000 1.270 31 K CB -0.974 31.528 32.500 0.003 0.000 1.067 31 K HN 0.766 nan 8.250 nan 0.000 0.232 32 G N 2.112 110.890 108.800 -0.037 0.000 2.906 32 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.686 32 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.686 32 G C 0.002 174.866 174.900 -0.060 0.000 1.170 32 G CA -0.449 44.630 45.100 -0.035 0.000 0.775 32 G HN 0.685 nan 8.290 nan 0.000 0.630 33 D N -0.791 119.577 120.400 -0.053 0.000 3.770 33 D HA -0.310 4.329 4.640 -0.001 0.000 0.176 33 D C 0.709 176.943 176.300 -0.110 0.000 1.485 33 D CA 2.237 56.197 54.000 -0.066 0.000 0.802 33 D CB -0.103 40.669 40.800 -0.048 0.000 0.815 33 D HN 0.818 nan 8.370 nan 0.000 0.424 34 R N 0.671 121.080 120.500 -0.151 0.000 2.460 34 R HA 0.428 4.767 4.340 -0.001 0.000 0.303 34 R C -0.458 175.631 176.300 -0.352 0.000 0.968 34 R CA -0.635 55.316 56.100 -0.248 0.000 0.889 34 R CB 0.978 31.137 30.300 -0.235 0.000 1.123 34 R HN 0.468 nan 8.270 nan 0.000 0.455 35 E N 3.472 123.389 120.200 -0.471 0.000 2.433 35 E HA 0.327 4.676 4.350 -0.001 0.000 0.278 35 E C -1.536 174.661 176.600 -0.672 0.000 0.976 35 E CA -0.829 55.286 56.400 -0.474 0.000 0.793 35 E CB 1.451 31.004 29.700 -0.246 0.000 1.311 35 E HN 0.336 nan 8.360 nan 0.000 0.460 36 F N -0.026 119.892 119.950 -0.054 0.000 2.561 36 F HA 0.626 5.153 4.527 0.000 0.000 0.321 36 F C 0.271 176.055 175.800 -0.027 0.000 1.065 36 F CA -0.923 57.058 58.000 -0.033 0.000 0.934 36 F CB 2.414 41.398 39.000 -0.028 0.000 1.215 36 F HN 0.218 nan 8.300 nan 0.000 0.471 37 R N 0.682 121.283 120.500 0.168 0.000 2.686 37 R HA 0.831 5.170 4.340 -0.001 0.000 0.283 37 R C -0.609 175.748 176.300 0.095 0.000 0.978 37 R CA -1.107 55.051 56.100 0.097 0.000 0.897 37 R CB 2.371 32.704 30.300 0.055 0.000 1.192 37 R HN 0.928 nan 8.270 nan 0.000 0.457 38 G N 0.365 109.206 108.800 0.068 0.000 2.320 38 G HA2 0.260 4.219 3.960 -0.001 0.000 0.296 38 G HA3 0.260 4.219 3.960 -0.001 0.000 0.296 38 G C -1.813 173.112 174.900 0.041 0.000 1.306 38 G CA -0.667 44.464 45.100 0.051 0.000 0.836 38 G HN 0.298 nan 8.290 nan 0.000 0.517 39 V N 0.897 120.832 119.914 0.034 0.000 2.383 39 V HA 0.451 4.570 4.120 -0.001 0.000 0.275 39 V C 0.332 176.448 176.094 0.037 0.000 1.036 39 V CA -0.576 61.744 62.300 0.033 0.000 0.889 39 V CB 1.184 33.024 31.823 0.028 0.000 0.985 39 V HN 0.739 nan 8.190 nan 0.000 0.459 40 L N 7.022 128.271 121.223 0.044 0.000 2.477 40 L HA 0.256 4.595 4.340 -0.001 0.000 0.272 40 L C 1.081 177.995 176.870 0.074 0.000 1.157 40 L CA 0.849 55.726 54.840 0.061 0.000 0.889 40 L CB 0.302 42.399 42.059 0.062 0.000 1.158 40 L HN 0.512 nan 8.230 nan 0.000 0.473 41 K N 2.312 122.756 120.400 0.074 0.000 2.329 41 K HA 0.299 4.618 4.320 -0.001 0.000 0.198 41 K C 0.178 176.823 176.600 0.075 0.000 1.085 41 K CA 0.841 57.165 56.287 0.061 0.000 0.961 41 K CB 0.224 32.743 32.500 0.033 0.000 0.971 41 K HN 0.764 nan 8.250 nan 0.000 0.502 42 S N -0.231 115.530 115.700 0.101 0.000 2.588 42 S HA 0.737 5.206 4.470 -0.001 0.000 0.269 42 S C -1.023 173.684 174.600 0.179 0.000 1.157 42 S CA -1.051 57.190 58.200 0.069 0.000 0.824 42 S CB 1.382 64.567 63.200 -0.026 0.000 1.126 42 S HN 0.131 nan 8.310 nan 0.000 0.464 43 F N -0.849 119.101 119.950 0.000 0.000 2.693 43 F HA 0.856 5.382 4.527 -0.001 0.000 0.309 43 F C -1.411 174.388 175.800 -0.001 0.000 1.129 43 F CA -0.891 57.111 58.000 0.003 0.000 0.948 43 F CB 0.503 39.507 39.000 0.006 0.000 1.315 43 F HN 0.768 nan 8.300 nan 0.000 0.447 44 D N 1.456 121.909 120.400 0.089 0.000 2.654 44 D HA 0.298 4.937 4.640 -0.001 0.000 0.255 44 D C 1.112 177.459 176.300 0.078 0.000 1.101 44 D CA -0.681 53.310 54.000 -0.016 0.000 1.116 44 D CB 0.586 41.382 40.800 -0.006 0.000 1.348 44 D HN 0.739 nan 8.370 nan 0.000 0.609 45 L N -0.995 120.175 121.223 -0.087 0.000 2.450 45 L HA -0.028 4.311 4.340 -0.001 0.000 0.224 45 L C 0.642 177.422 176.870 -0.150 0.000 1.149 45 L CA 1.622 56.387 54.840 -0.125 0.000 0.816 45 L CB -1.691 40.232 42.059 -0.228 0.000 0.932 45 L HN 0.412 nan 8.230 nan 0.000 0.449 46 H N 0.026 119.137 119.070 0.070 0.000 2.539 46 H HA 0.226 4.781 4.556 -0.001 0.000 0.269 46 H C 1.174 176.540 175.328 0.064 0.000 0.980 46 H CA 0.411 56.491 56.048 0.054 0.000 1.152 46 H CB 0.223 30.006 29.762 0.036 0.000 1.407 46 H HN 0.314 nan 8.280 nan 0.000 0.564 47 M N 0.178 119.888 119.600 0.182 0.000 2.939 47 M HA -0.241 4.238 4.480 -0.001 0.000 0.202 47 M C -0.595 175.790 176.300 0.140 0.000 0.592 47 M CA 0.298 55.690 55.300 0.153 0.000 0.749 47 M CB -1.509 31.148 32.600 0.096 0.000 2.692 47 M HN 0.258 nan 8.290 nan 0.000 0.382 48 N N 1.087 119.879 118.700 0.154 0.000 2.492 48 N HA 0.532 5.271 4.740 -0.001 0.000 0.260 48 N C -0.514 175.067 175.510 0.118 0.000 1.215 48 N CA -0.024 53.088 53.050 0.104 0.000 0.923 48 N CB 0.594 39.139 38.487 0.096 0.000 1.092 48 N HN 0.303 nan 8.380 nan 0.000 0.448 49 L N -1.522 119.746 121.223 0.075 0.000 2.491 49 L HA 0.776 5.115 4.340 -0.001 0.000 0.254 49 L C -1.279 175.612 176.870 0.036 0.000 1.048 49 L CA -1.078 53.821 54.840 0.098 0.000 0.855 49 L CB 1.149 43.285 42.059 0.128 0.000 1.466 49 L HN 0.132 nan 8.230 nan 0.000 0.409 50 V N 1.853 121.795 119.914 0.046 0.000 2.540 50 V HA 0.632 4.751 4.120 -0.001 0.000 0.302 50 V C -0.284 175.820 176.094 0.017 0.000 1.035 50 V CA -0.331 61.975 62.300 0.010 0.000 0.873 50 V CB 1.669 33.496 31.823 0.007 0.000 0.992 50 V HN 0.659 nan 8.190 nan 0.000 0.428 51 L N 4.024 125.242 121.223 -0.008 0.000 2.333 51 L HA 0.684 5.023 4.340 -0.001 0.000 0.269 51 L C -0.492 176.378 176.870 0.000 0.000 1.010 51 L CA -0.786 54.057 54.840 0.005 0.000 0.818 51 L CB 2.179 44.239 42.059 0.001 0.000 1.306 51 L HN 0.505 nan 8.230 nan 0.000 0.430 52 N N 0.386 119.094 118.700 0.012 0.000 2.384 52 N HA 0.249 4.988 4.740 -0.001 0.000 0.301 52 N C -0.749 174.770 175.510 0.016 0.000 1.133 52 N CA -0.447 52.609 53.050 0.010 0.000 0.853 52 N CB 1.391 39.886 38.487 0.012 0.000 1.241 52 N HN 0.530 nan 8.380 nan 0.000 0.502 53 D N -0.928 119.481 120.400 0.015 0.000 2.708 53 D HA -0.174 4.465 4.640 -0.001 0.000 0.236 53 D C -0.507 175.811 176.300 0.029 0.000 1.146 53 D CA 0.665 54.677 54.000 0.020 0.000 0.662 53 D CB -0.884 39.927 40.800 0.019 0.000 1.059 53 D HN 0.584 nan 8.370 nan 0.000 0.428 54 A N 0.260 123.098 122.820 0.030 0.000 2.279 54 A HA 0.624 4.943 4.320 -0.001 0.000 0.303 54 A C 0.411 178.039 177.584 0.073 0.000 1.108 54 A CA -0.251 51.818 52.037 0.052 0.000 0.830 54 A CB 1.323 20.345 19.000 0.036 0.000 1.106 54 A HN 0.136 nan 8.150 nan 0.000 0.493 55 E N -0.151 120.117 120.200 0.113 0.000 2.340 55 E HA 0.376 4.725 4.350 -0.001 0.000 0.273 55 E C -1.320 175.395 176.600 0.190 0.000 0.891 55 E CA -0.578 55.892 56.400 0.116 0.000 0.757 55 E CB 2.404 32.143 29.700 0.065 0.000 1.231 55 E HN 0.725 nan 8.360 nan 0.000 0.439 56 E N 2.628 122.926 120.200 0.163 0.000 2.166 56 E HA 0.430 4.779 4.350 -0.001 0.000 0.275 56 E C -1.452 175.119 176.600 -0.047 0.000 0.941 56 E CA -0.589 55.864 56.400 0.089 0.000 0.784 56 E CB 0.794 30.602 29.700 0.179 0.000 1.115 56 E HN 0.237 nan 8.360 nan 0.000 0.399 57 L N 3.341 124.468 121.223 -0.161 0.000 2.370 57 L HA 0.498 4.837 4.340 -0.001 0.000 0.266 57 L C -0.613 176.168 176.870 -0.148 0.000 1.002 57 L CA -0.653 54.118 54.840 -0.115 0.000 0.818 57 L CB 2.074 44.077 42.059 -0.093 0.000 1.325 57 L HN 0.487 nan 8.230 nan 0.000 0.418 58 E N 1.476 121.620 120.200 -0.095 0.000 2.263 58 E HA 0.294 4.644 4.350 -0.001 0.000 0.268 58 E C -1.269 175.297 176.600 -0.057 0.000 0.884 58 E CA -0.510 55.839 56.400 -0.085 0.000 0.766 58 E CB 1.931 31.590 29.700 -0.068 0.000 1.196 58 E HN 0.551 nan 8.360 nan 0.000 0.416 59 D N 1.601 121.969 120.400 -0.053 0.000 2.800 59 D HA -0.185 4.454 4.640 -0.001 0.000 0.232 59 D C 0.893 177.174 176.300 -0.031 0.000 1.137 59 D CA 1.768 55.747 54.000 -0.035 0.000 0.718 59 D CB -1.217 39.567 40.800 -0.027 0.000 1.084 59 D HN 0.954 nan 8.370 nan 0.000 0.432 60 G N -0.700 108.077 108.800 -0.038 0.000 2.168 60 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.263 60 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.263 60 G C 0.077 174.963 174.900 -0.024 0.000 0.977 60 G CA 0.781 45.864 45.100 -0.029 0.000 0.659 60 G HN 0.520 nan 8.290 nan 0.000 0.533 61 E N -0.591 119.592 120.200 -0.027 0.000 2.212 61 E HA 0.519 4.868 4.350 -0.001 0.000 0.268 61 E C -0.002 176.585 176.600 -0.021 0.000 0.902 61 E CA -1.098 55.291 56.400 -0.019 0.000 0.779 61 E CB 2.567 32.258 29.700 -0.015 0.000 1.172 61 E HN 0.047 nan 8.360 nan 0.000 0.409 62 V N 2.831 122.738 119.914 -0.011 0.000 2.450 62 V HA -0.064 4.055 4.120 -0.001 0.000 0.281 62 V C 0.916 177.008 176.094 -0.002 0.000 1.019 62 V CA 0.924 63.222 62.300 -0.004 0.000 1.062 62 V CB 0.800 32.627 31.823 0.006 0.000 0.979 62 V HN 0.865 nan 8.190 nan 0.000 0.477 63 T N 4.957 119.510 114.554 -0.002 0.000 3.033 63 T HA 0.164 4.513 4.350 -0.001 0.000 0.248 63 T C 0.758 175.469 174.700 0.018 0.000 1.040 63 T CA 0.507 62.608 62.100 0.002 0.000 1.133 63 T CB 0.083 68.944 68.868 -0.012 0.000 0.895 63 T HN 0.637 nan 8.240 nan 0.000 0.465 64 R N 0.543 121.063 120.500 0.033 0.000 2.604 64 R HA 0.424 4.763 4.340 -0.001 0.000 0.270 64 R C -1.814 174.518 176.300 0.054 0.000 1.052 64 R CA -0.704 55.423 56.100 0.044 0.000 0.902 64 R CB 1.284 31.620 30.300 0.059 0.000 1.233 64 R HN -0.008 nan 8.270 nan 0.000 0.455 65 R N 4.154 124.679 120.500 0.041 0.000 2.202 65 R HA 0.288 4.627 4.340 -0.001 0.000 0.334 65 R C 0.399 176.721 176.300 0.037 0.000 1.036 65 R CA -0.201 55.922 56.100 0.038 0.000 0.878 65 R CB 0.909 31.224 30.300 0.026 0.000 1.067 65 R HN 0.541 nan 8.270 nan 0.000 0.457 66 L N 2.352 123.601 121.223 0.043 0.000 2.585 66 L HA 0.176 4.515 4.340 -0.001 0.000 0.226 66 L C 1.436 178.310 176.870 0.005 0.000 1.113 66 L CA 0.295 55.150 54.840 0.024 0.000 0.876 66 L CB -0.181 41.892 42.059 0.023 0.000 1.072 66 L HN 1.035 nan 8.230 nan 0.000 0.468 67 G N 0.766 109.573 108.800 0.011 0.000 2.611 67 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.301 67 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.301 67 G C 0.142 175.040 174.900 -0.003 0.000 1.233 67 G CA 0.245 45.348 45.100 0.005 0.000 0.993 67 G HN 0.186 nan 8.290 nan 0.000 0.553 68 T N 0.619 115.168 114.554 -0.009 0.000 2.771 68 T HA 0.536 4.885 4.350 -0.001 0.000 0.291 68 T C -0.280 174.401 174.700 -0.032 0.000 0.954 68 T CA 0.477 62.568 62.100 -0.015 0.000 1.045 68 T CB 1.526 70.388 68.868 -0.011 0.000 0.917 68 T HN 1.452 nan 8.240 nan 0.000 0.484 69 V N 5.069 124.953 119.914 -0.050 0.000 2.888 69 V HA 0.691 4.810 4.120 -0.001 0.000 0.309 69 V C -1.586 174.450 176.094 -0.096 0.000 1.114 69 V CA -1.081 61.166 62.300 -0.087 0.000 0.940 69 V CB 2.125 33.867 31.823 -0.136 0.000 1.021 69 V HN 0.702 nan 8.190 nan 0.000 0.426 70 L N 7.282 128.447 121.223 -0.096 0.000 2.282 70 L HA 0.677 5.016 4.340 -0.001 0.000 0.288 70 L C -0.669 176.124 176.870 -0.127 0.000 1.033 70 L CA 0.128 54.920 54.840 -0.080 0.000 0.807 70 L CB 1.049 43.078 42.059 -0.050 0.000 1.209 70 L HN 0.614 nan 8.230 nan 0.000 0.423 71 I N 5.281 125.774 120.570 -0.129 0.000 2.378 71 I HA 0.439 4.608 4.170 -0.001 0.000 0.291 71 I C 0.126 176.203 176.117 -0.066 0.000 0.992 71 I CA -0.740 60.460 61.300 -0.168 0.000 1.154 71 I CB 1.360 39.222 38.000 -0.230 0.000 1.315 71 I HN 0.531 nan 8.210 nan 0.000 0.448 72 R N 3.541 124.012 120.500 -0.048 0.000 2.438 72 R HA 0.209 4.548 4.340 -0.001 0.000 0.287 72 R C 1.277 177.588 176.300 0.017 0.000 1.077 72 R CA -0.066 56.029 56.100 -0.008 0.000 1.034 72 R CB 0.922 31.214 30.300 -0.014 0.000 0.993 72 R HN 0.903 nan 8.270 nan 0.000 0.459 73 G N 2.038 110.865 108.800 0.044 0.000 2.448 73 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.219 73 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.219 73 G C 0.674 175.604 174.900 0.050 0.000 1.127 73 G CA 0.396 45.533 45.100 0.062 0.000 0.766 73 G HN 0.565 nan 8.290 nan 0.000 0.552 74 D N 0.796 121.216 120.400 0.033 0.000 2.265 74 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 74 D C 1.844 178.161 176.300 0.028 0.000 0.977 74 D CA 0.643 54.658 54.000 0.025 0.000 0.871 74 D CB -0.034 40.769 40.800 0.005 0.000 0.925 74 D HN 0.279 nan 8.370 nan 0.000 0.485 75 N N -0.045 118.675 118.700 0.033 0.000 2.280 75 N HA 0.073 4.812 4.740 -0.001 0.000 0.192 75 N C 0.393 175.928 175.510 0.041 0.000 1.109 75 N CA -0.020 53.053 53.050 0.039 0.000 0.855 75 N CB 1.277 39.798 38.487 0.056 0.000 0.974 75 N HN 0.250 nan 8.380 nan 0.000 0.482 76 I N 0.935 121.528 120.570 0.039 0.000 2.474 76 I HA 0.031 4.200 4.170 -0.001 0.000 0.287 76 I C 1.431 177.558 176.117 0.017 0.000 1.048 76 I CA -0.272 61.043 61.300 0.026 0.000 1.383 76 I CB 1.662 39.683 38.000 0.035 0.000 1.412 76 I HN -0.237 nan 8.210 nan 0.000 0.531 77 V N 6.381 126.283 119.914 -0.021 0.000 2.436 77 V HA -0.015 4.104 4.120 -0.001 0.000 0.240 77 V C -0.202 175.957 176.094 0.108 0.000 1.040 77 V CA 0.931 63.244 62.300 0.023 0.000 1.052 77 V CB -0.151 31.666 31.823 -0.010 0.000 0.707 77 V HN 0.790 nan 8.190 nan 0.000 0.469 78 Y N -2.110 118.199 120.300 0.015 0.000 2.656 78 Y HA 0.768 5.317 4.550 -0.002 0.000 0.334 78 Y C -1.368 174.536 175.900 0.007 0.000 1.179 78 Y CA -2.322 55.781 58.100 0.005 0.000 1.050 78 Y CB 1.019 39.478 38.460 -0.002 0.000 1.308 78 Y HN -0.035 nan 8.280 nan 0.000 0.456 79 I N 3.013 123.769 120.570 0.309 0.000 2.533 79 I HA 0.695 4.864 4.170 -0.001 0.000 0.290 79 I C -0.624 175.627 176.117 0.224 0.000 1.056 79 I CA -0.600 60.812 61.300 0.187 0.000 1.057 79 I CB 2.270 40.302 38.000 0.054 0.000 1.240 79 I HN 0.885 nan 8.210 nan 0.000 0.423 80 S N 4.971 120.797 115.700 0.209 0.000 2.720 80 S HA 0.645 5.114 4.470 -0.001 0.000 0.287 80 S C -0.629 174.018 174.600 0.078 0.000 1.168 80 S CA -1.186 57.088 58.200 0.123 0.000 0.832 80 S CB 1.814 65.090 63.200 0.127 0.000 1.166 80 S HN 0.514 nan 8.310 nan 0.000 0.493 81 R N -0.119 120.409 120.500 0.046 0.000 2.441 81 R HA 0.569 4.908 4.340 -0.001 0.000 0.284 81 R C 0.750 177.073 176.300 0.039 0.000 1.070 81 R CA 0.008 56.128 56.100 0.033 0.000 1.047 81 R CB 0.841 31.151 30.300 0.017 0.000 1.016 81 R HN 0.828 nan 8.270 nan 0.000 0.477 82 G N 1.574 110.394 108.800 0.034 0.000 2.532 82 G HA2 0.343 4.302 3.960 -0.001 0.000 0.291 82 G HA3 0.343 4.302 3.960 -0.001 0.000 0.291 82 G C -0.698 174.217 174.900 0.024 0.000 1.349 82 G CA -0.481 44.639 45.100 0.033 0.000 1.038 82 G HN 0.378 nan 8.290 nan 0.000 0.518 83 K N -1.035 119.378 120.400 0.021 0.000 2.350 83 K HA 0.496 4.815 4.320 -0.001 0.000 0.241 83 K C -0.458 176.152 176.600 0.016 0.000 0.994 83 K CA -0.696 55.600 56.287 0.016 0.000 0.839 83 K CB 2.279 34.788 32.500 0.014 0.000 1.244 83 K HN 0.229 nan 8.250 nan 0.000 0.443 84 L N 1.354 122.585 121.223 0.013 0.000 2.456 84 L HA 0.303 4.642 4.340 -0.001 0.000 0.257 84 L C 0.512 177.389 176.870 0.011 0.000 1.162 84 L CA -0.589 54.258 54.840 0.012 0.000 0.808 84 L CB 0.772 42.837 42.059 0.010 0.000 1.136 84 L HN 0.729 nan 8.230 nan 0.000 0.466 85 A N 1.230 124.056 122.820 0.011 0.000 2.498 85 A HA 0.459 4.778 4.320 -0.001 0.000 0.239 85 A C 0.514 178.103 177.584 0.008 0.000 1.068 85 A CA 0.113 52.155 52.037 0.009 0.000 0.766 85 A CB 0.114 19.119 19.000 0.009 0.000 1.003 85 A HN 0.821 nan 8.150 nan 0.000 0.497 86 A N 0.000 122.824 122.820 0.007 0.000 2.254 86 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 86 A CA 0.000 52.040 52.037 0.006 0.000 0.836 86 A CB 0.000 19.003 19.000 0.005 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486