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 2hvb_1_C DATA FIRST_RESID 10 DATA SEQUENCE MLKETIRSGD WXXEKHVPVI EYEREGDLVK VEVSVGKEIP HPNTPEHHIA DATA SEQUENCE WIELYFHPEG GQFPILVGRV EFTNHSDPLT EPRAVFFFKT SKKGKLYALS DATA SEQUENCE YCNIHGLWEN EVQLE 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.273 176.300 -0.045 0.000 1.140 10 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 10 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 11 L N 1.721 122.918 121.223 -0.044 0.000 2.093 11 L HA -0.049 4.288 4.340 -0.004 0.000 0.208 11 L C 2.079 178.909 176.870 -0.067 0.000 1.085 11 L CA 2.075 56.886 54.840 -0.049 0.000 0.755 11 L CB -0.430 41.607 42.059 -0.037 0.000 0.904 11 L HN 0.430 nan 8.230 nan 0.000 0.435 12 K N -0.426 119.933 120.400 -0.069 0.000 2.052 12 K HA -0.250 4.068 4.320 -0.004 0.000 0.215 12 K C 1.789 178.333 176.600 -0.094 0.000 1.053 12 K CA 1.917 58.155 56.287 -0.082 0.000 0.934 12 K CB -0.382 32.075 32.500 -0.071 0.000 0.717 12 K HN 0.336 nan 8.250 nan 0.000 0.450 13 E N -0.036 120.114 120.200 -0.083 0.000 2.333 13 E HA -0.120 4.228 4.350 -0.004 0.000 0.198 13 E C 1.932 178.457 176.600 -0.125 0.000 1.007 13 E CA 1.516 57.862 56.400 -0.090 0.000 0.845 13 E CB -0.442 29.218 29.700 -0.067 0.000 0.766 13 E HN 0.560 nan 8.360 nan 0.000 0.507 14 T N -1.646 112.826 114.554 -0.136 0.000 3.067 14 T HA 0.101 4.449 4.350 -0.004 0.000 0.257 14 T C 1.159 175.684 174.700 -0.293 0.000 1.105 14 T CA -0.148 61.839 62.100 -0.188 0.000 1.104 14 T CB -0.187 68.597 68.868 -0.140 0.000 0.925 14 T HN -0.019 nan 8.240 nan 0.000 0.498 15 I N 2.687 123.106 120.570 -0.251 0.000 2.436 15 I HA 0.268 4.436 4.170 -0.004 0.000 0.289 15 I C 0.740 176.622 176.117 -0.391 0.000 1.083 15 I CA -0.409 60.705 61.300 -0.310 0.000 1.372 15 I CB 0.395 38.288 38.000 -0.179 0.000 1.408 15 I HN 0.091 nan 8.210 nan 0.000 0.516 16 R N 3.754 123.828 120.500 -0.711 0.000 2.608 16 R HA 0.559 4.897 4.340 -0.004 0.000 0.255 16 R C 0.286 176.400 176.300 -0.309 0.000 1.086 16 R CA -0.421 55.241 56.100 -0.730 0.000 1.125 16 R CB 1.239 30.574 30.300 -1.609 0.000 1.193 16 R HN 0.715 nan 8.270 nan 0.000 0.553 17 S N -1.827 113.881 115.700 0.013 0.000 2.885 17 S HA 0.152 4.619 4.470 -0.004 0.000 0.238 17 S C 0.454 175.272 174.600 0.364 0.000 0.766 17 S CA -0.379 58.007 58.200 0.311 0.000 1.089 17 S CB 0.749 64.048 63.200 0.164 0.000 1.396 17 S HN 0.745 nan 8.310 nan 0.000 0.509 18 G N 1.424 110.536 108.800 0.521 0.000 2.558 18 G HA2 0.483 4.441 3.960 -0.004 0.000 0.218 18 G HA3 0.483 4.441 3.960 -0.004 0.000 0.218 18 G C -0.446 174.692 174.900 0.397 0.000 1.567 18 G CA 0.708 46.057 45.100 0.414 0.000 0.950 18 G HN 0.503 nan 8.290 nan 0.000 0.517 19 D N -2.460 118.233 120.400 0.488 0.000 2.085 19 D HA 0.032 4.670 4.640 -0.004 0.000 0.147 19 D C -1.199 175.295 176.300 0.323 0.000 1.121 19 D CA -0.557 53.587 54.000 0.241 0.000 0.941 19 D CB -0.281 40.598 40.800 0.131 0.000 2.846 19 D HN 0.199 nan 8.370 nan 0.000 0.517 24 K N 3.255 123.554 120.400 -0.169 0.000 2.437 24 K HA 0.041 4.359 4.320 -0.004 0.000 0.277 24 K C -0.204 176.181 176.600 -0.358 0.000 1.073 24 K CA 0.492 56.668 56.287 -0.185 0.000 1.105 24 K CB 0.083 32.507 32.500 -0.126 0.000 0.881 24 K HN 0.659 nan 8.250 nan 0.000 0.475 25 H N -0.419 118.396 119.070 -0.424 0.000 2.926 25 H HA 0.070 4.624 4.556 -0.003 0.000 0.249 25 H C -0.058 174.967 175.328 -0.505 0.000 0.963 25 H CA -0.193 55.407 56.048 -0.746 0.000 1.158 25 H CB 0.737 29.338 29.762 -1.935 0.000 1.445 25 H HN 0.339 nan 8.280 nan 0.000 0.452 26 V N 5.793 125.600 119.914 -0.179 0.000 2.506 26 V HA 0.041 4.159 4.120 -0.004 0.000 0.296 26 V C -2.211 173.925 176.094 0.070 0.000 1.004 26 V CA -1.224 61.131 62.300 0.091 0.000 1.150 26 V CB 0.506 32.417 31.823 0.147 0.000 0.911 26 V HN 0.138 nan 8.190 nan 0.000 0.476 27 P HA 0.145 nan 4.420 nan 0.000 0.276 27 P C -0.510 176.868 177.300 0.130 0.000 1.243 27 P CA 0.031 63.204 63.100 0.122 0.000 0.768 27 P CB 1.131 32.938 31.700 0.178 0.000 0.856 28 V N 5.874 125.848 119.914 0.101 0.000 2.546 28 V HA 0.261 4.379 4.120 -0.004 0.000 0.284 28 V C 0.836 177.007 176.094 0.127 0.000 1.050 28 V CA -0.355 62.006 62.300 0.101 0.000 0.981 28 V CB 0.846 32.709 31.823 0.066 0.000 0.990 28 V HN 0.404 nan 8.190 nan 0.000 0.474 29 I N 4.548 125.201 120.570 0.139 0.000 2.389 29 I HA 0.510 4.678 4.170 -0.004 0.000 0.288 29 I C -0.158 176.057 176.117 0.164 0.000 0.999 29 I CA -0.290 61.108 61.300 0.164 0.000 1.129 29 I CB 1.508 39.615 38.000 0.180 0.000 1.288 29 I HN 0.634 nan 8.210 nan 0.000 0.444 30 E N 6.079 126.374 120.200 0.158 0.000 2.293 30 E HA 0.522 4.870 4.350 -0.004 0.000 0.270 30 E C -1.716 174.985 176.600 0.170 0.000 0.879 30 E CA -0.830 55.642 56.400 0.119 0.000 0.756 30 E CB 2.951 32.676 29.700 0.041 0.000 1.208 30 E HN 0.515 nan 8.360 nan 0.000 0.428 31 Y N -0.958 119.339 120.300 -0.005 0.000 2.588 31 Y HA 0.653 5.201 4.550 -0.003 0.000 0.343 31 Y C -0.979 174.888 175.900 -0.055 0.000 1.065 31 Y CA -1.035 57.041 58.100 -0.039 0.000 1.038 31 Y CB 1.604 40.042 38.460 -0.037 0.000 1.297 31 Y HN 0.319 nan 8.280 nan 0.000 0.467 32 E N 1.999 122.219 120.200 0.035 0.000 2.248 32 E HA 0.477 4.824 4.350 -0.004 0.000 0.267 32 E C -1.575 175.060 176.600 0.058 0.000 0.877 32 E CA -1.277 55.097 56.400 -0.042 0.000 0.759 32 E CB 2.605 32.275 29.700 -0.049 0.000 1.182 32 E HN 0.669 nan 8.360 nan 0.000 0.418 33 R N 2.091 122.620 120.500 0.047 0.000 2.534 33 R HA 0.281 4.619 4.340 -0.004 0.000 0.301 33 R C -1.090 175.212 176.300 0.003 0.000 0.961 33 R CA -0.361 55.762 56.100 0.038 0.000 0.871 33 R CB 1.309 31.671 30.300 0.103 0.000 1.170 33 R HN 0.488 nan 8.270 nan 0.000 0.446 34 E N 3.734 123.927 120.200 -0.013 0.000 2.731 34 E HA 0.267 4.615 4.350 -0.004 0.000 0.248 34 E C -0.152 176.439 176.600 -0.014 0.000 1.084 34 E CA 0.195 56.592 56.400 -0.006 0.000 0.776 34 E CB 0.861 30.563 29.700 0.004 0.000 1.404 34 E HN 0.957 nan 8.360 nan 0.000 0.395 35 G N 4.276 113.070 108.800 -0.011 0.000 2.543 35 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.286 35 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.286 35 G C 0.517 175.399 174.900 -0.030 0.000 1.153 35 G CA 0.404 45.496 45.100 -0.012 0.000 0.968 35 G HN 0.570 nan 8.290 nan 0.000 0.544 36 D N 0.401 120.782 120.400 -0.031 0.000 2.333 36 D HA 0.195 4.833 4.640 -0.004 0.000 0.208 36 D C 1.246 177.478 176.300 -0.113 0.000 0.984 36 D CA 0.342 54.312 54.000 -0.050 0.000 0.873 36 D CB 0.038 40.831 40.800 -0.012 0.000 0.935 36 D HN 0.347 nan 8.370 nan 0.000 0.521 37 L N 1.690 122.859 121.223 -0.090 0.000 2.369 37 L HA 0.188 4.526 4.340 -0.004 0.000 0.279 37 L C -0.760 175.991 176.870 -0.198 0.000 1.108 37 L CA -0.213 54.558 54.840 -0.114 0.000 0.852 37 L CB 0.800 42.848 42.059 -0.019 0.000 1.169 37 L HN -0.309 nan 8.230 nan 0.000 0.452 38 V N 5.745 125.396 119.914 -0.438 0.000 2.384 38 V HA 0.373 4.491 4.120 -0.004 0.000 0.287 38 V C 0.034 175.884 176.094 -0.407 0.000 1.020 38 V CA -0.857 61.131 62.300 -0.521 0.000 0.850 38 V CB 1.331 32.517 31.823 -1.062 0.000 0.987 38 V HN 0.720 nan 8.190 nan 0.000 0.436 39 K N 4.235 124.501 120.400 -0.223 0.000 2.264 39 K HA 0.608 4.925 4.320 -0.004 0.000 0.277 39 K C -1.226 175.261 176.600 -0.189 0.000 1.067 39 K CA -0.291 55.794 56.287 -0.335 0.000 0.900 39 K CB 1.113 33.483 32.500 -0.216 0.000 1.124 39 K HN 0.531 nan 8.250 nan 0.000 0.469 40 V N 4.309 124.136 119.914 -0.145 0.000 2.448 40 V HA 0.266 4.384 4.120 -0.004 0.000 0.295 40 V C -0.455 175.699 176.094 0.099 0.000 1.025 40 V CA -0.812 61.534 62.300 0.076 0.000 0.859 40 V CB 1.473 33.423 31.823 0.212 0.000 0.988 40 V HN 0.777 nan 8.190 nan 0.000 0.431 41 E N 3.846 124.106 120.200 0.100 0.000 2.133 41 E HA 0.596 4.944 4.350 -0.004 0.000 0.274 41 E C -1.080 175.619 176.600 0.164 0.000 0.930 41 E CA -0.478 55.986 56.400 0.107 0.000 0.770 41 E CB 2.004 31.731 29.700 0.044 0.000 1.104 41 E HN 0.648 nan 8.360 nan 0.000 0.403 42 V N 1.536 121.586 119.914 0.225 0.000 2.581 42 V HA 0.870 4.987 4.120 -0.004 0.000 0.303 42 V C -0.363 175.840 176.094 0.182 0.000 1.041 42 V CA -0.466 61.972 62.300 0.230 0.000 0.907 42 V CB 1.378 33.394 31.823 0.322 0.000 0.994 42 V HN 0.680 nan 8.190 nan 0.000 0.442 43 S N 2.257 118.033 115.700 0.126 0.000 2.615 43 S HA 0.826 5.294 4.470 -0.004 0.000 0.269 43 S C -1.360 173.248 174.600 0.014 0.000 1.161 43 S CA -0.660 57.568 58.200 0.046 0.000 0.817 43 S CB 1.826 65.030 63.200 0.007 0.000 1.131 43 S HN 1.381 nan 8.310 nan 0.000 0.467 44 V N 1.409 121.285 119.914 -0.063 0.000 2.447 44 V HA 0.725 4.843 4.120 -0.004 0.000 0.292 44 V C 0.897 176.923 176.094 -0.114 0.000 1.021 44 V CA 0.263 62.505 62.300 -0.096 0.000 0.850 44 V CB 0.450 32.177 31.823 -0.160 0.000 1.005 44 V HN 2.072 nan 8.190 nan 0.000 0.426 45 G N 4.023 112.771 108.800 -0.087 0.000 2.298 45 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.287 45 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.287 45 G C 0.757 175.618 174.900 -0.065 0.000 1.075 45 G CA 0.695 45.748 45.100 -0.078 0.000 0.960 45 G HN 0.726 nan 8.290 nan 0.000 0.502 46 K N -0.887 119.482 120.400 -0.052 0.000 2.288 46 K HA 0.016 4.334 4.320 -0.004 0.000 0.201 46 K C 2.119 178.697 176.600 -0.037 0.000 1.048 46 K CA 1.359 57.619 56.287 -0.045 0.000 0.956 46 K CB 0.091 32.571 32.500 -0.032 0.000 0.746 46 K HN 0.689 nan 8.250 nan 0.000 0.461 47 E N 0.036 120.215 120.200 -0.035 0.000 2.034 47 E HA -0.006 4.342 4.350 -0.004 0.000 0.192 47 E C -0.063 176.514 176.600 -0.040 0.000 0.963 47 E CA 0.327 56.709 56.400 -0.031 0.000 0.831 47 E CB 0.291 29.976 29.700 -0.025 0.000 0.801 47 E HN 0.034 nan 8.360 nan 0.000 0.463 48 I N 3.336 123.878 120.570 -0.047 0.000 2.243 48 I HA 0.173 4.341 4.170 -0.004 0.000 0.297 48 I C -2.377 173.695 176.117 -0.074 0.000 1.161 48 I CA -3.260 58.004 61.300 -0.060 0.000 1.298 48 I CB -0.809 37.152 38.000 -0.065 0.000 1.475 48 I HN -0.126 nan 8.210 nan 0.000 0.561 49 P HA -0.093 nan 4.420 nan 0.000 0.259 49 P C 0.088 177.332 177.300 -0.094 0.000 1.163 49 P CA 0.641 63.698 63.100 -0.071 0.000 0.760 49 P CB 0.226 31.888 31.700 -0.063 0.000 0.762 50 H N 5.157 124.104 119.070 -0.205 0.000 2.505 50 H HA 0.302 4.856 4.556 -0.004 0.000 0.351 50 H C -2.132 173.035 175.328 -0.267 0.000 1.151 50 H CA -2.042 53.833 56.048 -0.288 0.000 1.339 50 H CB 0.377 29.921 29.762 -0.363 0.000 1.483 50 H HN 0.229 nan 8.280 nan 0.000 0.558 51 P HA 0.004 nan 4.420 nan 0.000 0.267 51 P C -0.460 176.789 177.300 -0.085 0.000 1.201 51 P CA 0.249 63.116 63.100 -0.388 0.000 0.775 51 P CB 0.421 31.709 31.700 -0.687 0.000 0.854 52 N N 0.986 119.673 118.700 -0.022 0.000 2.710 52 N HA 0.206 4.944 4.740 -0.004 0.000 0.244 52 N C -1.393 174.180 175.510 0.106 0.000 1.321 52 N CA -0.178 52.917 53.050 0.075 0.000 0.758 52 N CB 0.438 38.974 38.487 0.082 0.000 1.284 52 N HN 0.438 nan 8.380 nan 0.000 0.530 53 T N -1.413 113.215 114.554 0.124 0.000 2.838 53 T HA 0.563 4.911 4.350 -0.004 0.000 0.292 53 T C -2.254 172.589 174.700 0.238 0.000 1.113 53 T CA -1.621 60.574 62.100 0.158 0.000 1.008 53 T CB 2.244 71.183 68.868 0.117 0.000 1.259 53 T HN -0.176 nan 8.240 nan 0.000 0.520 54 P HA -0.005 nan 4.420 nan 0.000 0.218 54 P C 0.862 178.319 177.300 0.262 0.000 1.148 54 P CA 1.086 64.349 63.100 0.271 0.000 0.822 54 P CB 0.094 31.906 31.700 0.187 0.000 0.784 55 E N -2.836 117.463 120.200 0.165 0.000 2.250 55 E HA -0.006 4.342 4.350 -0.004 0.000 0.192 55 E C 0.635 177.254 176.600 0.031 0.000 0.986 55 E CA 0.529 56.978 56.400 0.082 0.000 0.849 55 E CB -0.129 29.610 29.700 0.066 0.000 0.797 55 E HN 0.386 nan 8.360 nan 0.000 0.482 56 H N 0.296 119.329 119.070 -0.062 0.000 2.924 56 H HA 0.238 4.792 4.556 -0.004 0.000 0.333 56 H C -1.024 174.290 175.328 -0.024 0.000 0.979 56 H CA -0.788 55.192 56.048 -0.113 0.000 1.326 56 H CB 0.512 30.260 29.762 -0.022 0.000 1.600 56 H HN 0.193 nan 8.280 nan 0.000 0.520 57 H N 3.717 122.864 119.070 0.129 0.000 2.950 57 H HA 0.186 4.739 4.556 -0.004 0.000 0.307 57 H C -1.504 173.741 175.328 -0.138 0.000 1.403 57 H CA -1.032 54.950 56.048 -0.110 0.000 1.145 57 H CB 0.954 30.386 29.762 -0.550 0.000 1.844 57 H HN 0.280 nan 8.280 nan 0.000 0.515 58 I N 1.624 122.195 120.570 0.002 0.000 2.325 58 I HA 0.228 4.396 4.170 -0.004 0.000 0.291 58 I C 1.314 177.663 176.117 0.387 0.000 1.019 58 I CA -0.025 61.267 61.300 -0.014 0.000 1.302 58 I CB 0.646 38.546 38.000 -0.167 0.000 1.401 58 I HN 0.868 nan 8.210 nan 0.000 0.485 59 A N 7.940 130.993 122.820 0.388 0.000 1.943 59 A HA 0.162 4.479 4.320 -0.004 0.000 0.213 59 A C 0.479 178.362 177.584 0.498 0.000 1.181 59 A CA 0.557 52.922 52.037 0.547 0.000 0.653 59 A CB 0.326 19.703 19.000 0.629 0.000 0.833 59 A HN 0.812 nan 8.150 nan 0.000 0.451 60 W N -2.733 118.775 121.300 0.347 0.000 2.959 60 W HA 0.708 5.366 4.660 -0.004 0.000 0.358 60 W C -2.091 174.583 176.519 0.259 0.000 1.228 60 W CA -1.073 56.328 57.345 0.094 0.000 1.183 60 W CB 0.485 29.964 29.460 0.033 0.000 1.467 60 W HN -0.095 nan 8.180 nan 0.000 0.578 61 I N 1.176 122.100 120.570 0.589 0.000 2.692 61 I HA 0.230 4.398 4.170 -0.004 0.000 0.293 61 I C -0.838 175.589 176.117 0.517 0.000 1.200 61 I CA -0.739 60.885 61.300 0.540 0.000 1.036 61 I CB 2.912 41.202 38.000 0.483 0.000 1.258 61 I HN 0.327 nan 8.210 nan 0.000 0.421 62 E N 5.048 125.535 120.200 0.477 0.000 2.212 62 E HA 0.554 4.902 4.350 -0.004 0.000 0.268 62 E C -1.427 175.225 176.600 0.088 0.000 0.902 62 E CA -0.944 55.570 56.400 0.190 0.000 0.779 62 E CB 3.337 33.173 29.700 0.227 0.000 1.172 62 E HN 0.236 nan 8.360 nan 0.000 0.409 63 L N 3.349 124.421 121.223 -0.251 0.000 2.325 63 L HA 0.411 4.749 4.340 -0.004 0.000 0.281 63 L C -1.810 174.885 176.870 -0.292 0.000 1.004 63 L CA -0.375 54.342 54.840 -0.204 0.000 0.823 63 L CB 0.371 42.153 42.059 -0.461 0.000 1.236 63 L HN 0.428 nan 8.230 nan 0.000 0.415 64 Y N 4.618 124.927 120.300 0.016 0.000 2.487 64 Y HA 0.594 5.142 4.550 -0.004 0.000 0.337 64 Y C -0.762 175.182 175.900 0.073 0.000 1.076 64 Y CA -0.473 57.659 58.100 0.053 0.000 1.115 64 Y CB 1.854 40.432 38.460 0.197 0.000 1.235 64 Y HN 0.521 nan 8.280 nan 0.000 0.468 65 F N 2.526 122.487 119.950 0.017 0.000 2.507 65 F HA 0.377 4.902 4.527 -0.003 0.000 0.328 65 F C -1.132 174.711 175.800 0.072 0.000 1.136 65 F CA -1.267 56.689 58.000 -0.073 0.000 0.930 65 F CB 0.892 39.735 39.000 -0.261 0.000 1.166 65 F HN 0.606 nan 8.300 nan 0.000 0.436 66 H N 7.617 126.331 119.070 -0.594 0.000 2.673 66 H HA 0.413 4.967 4.556 -0.003 0.000 0.293 66 H C -2.508 172.325 175.328 -0.825 0.000 1.065 66 H CA -2.793 52.945 56.048 -0.517 0.000 1.236 66 H CB 1.163 30.872 29.762 -0.089 0.000 1.389 66 H HN 0.360 nan 8.280 nan 0.000 0.481 67 P HA -0.067 nan 4.420 nan 0.000 0.268 67 P C 0.568 177.724 177.300 -0.240 0.000 1.205 67 P CA 0.022 62.800 63.100 -0.537 0.000 0.771 67 P CB 1.133 32.649 31.700 -0.306 0.000 0.858 68 E N 2.572 122.679 120.200 -0.154 0.000 2.130 68 E HA -0.166 4.182 4.350 -0.004 0.000 0.196 68 E C 1.499 178.030 176.600 -0.115 0.000 0.998 68 E CA 1.631 57.944 56.400 -0.144 0.000 0.806 68 E CB -0.966 28.696 29.700 -0.063 0.000 0.738 68 E HN 0.579 nan 8.360 nan 0.000 0.459 69 G N 0.823 109.584 108.800 -0.064 0.000 3.448 69 G HA2 0.352 4.310 3.960 -0.004 0.000 0.261 69 G HA3 0.352 4.310 3.960 -0.004 0.000 0.261 69 G C 0.072 174.949 174.900 -0.039 0.000 1.173 69 G CA 0.012 45.086 45.100 -0.044 0.000 0.835 69 G HN 0.350 nan 8.290 nan 0.000 0.534 70 G N -1.076 107.701 108.800 -0.038 0.000 2.452 70 G HA2 0.422 4.380 3.960 -0.004 0.000 0.324 70 G HA3 0.422 4.380 3.960 -0.004 0.000 0.324 70 G C 0.217 175.139 174.900 0.035 0.000 1.214 70 G CA -0.431 44.665 45.100 -0.007 0.000 0.947 70 G HN 0.150 nan 8.290 nan 0.000 0.478 71 Q N 0.339 120.043 119.800 -0.159 0.000 2.354 71 Q HA 0.185 4.522 4.340 -0.004 0.000 0.203 71 Q C -0.467 175.195 176.000 -0.562 0.000 0.933 71 Q CA 0.623 56.205 55.803 -0.369 0.000 0.901 71 Q CB 0.084 28.386 28.738 -0.727 0.000 1.007 71 Q HN 0.446 nan 8.270 nan 0.000 0.495 72 F N 1.060 120.922 119.950 -0.146 0.000 2.546 72 F HA 0.496 5.021 4.527 -0.004 0.000 0.320 72 F C -2.205 173.281 175.800 -0.523 0.000 1.076 72 F CA -3.107 54.685 58.000 -0.346 0.000 0.928 72 F CB 1.256 40.155 39.000 -0.169 0.000 1.189 72 F HN -0.088 nan 8.300 nan 0.000 0.465 73 P HA 0.378 nan 4.420 nan 0.000 0.285 73 P C -0.796 176.542 177.300 0.064 0.000 1.259 73 P CA -0.030 62.968 63.100 -0.171 0.000 0.794 73 P CB 1.390 33.059 31.700 -0.052 0.000 0.940 74 I N 3.519 124.133 120.570 0.074 0.000 2.336 74 I HA 0.187 4.355 4.170 -0.004 0.000 0.292 74 I C 0.659 176.798 176.117 0.037 0.000 0.991 74 I CA -1.235 60.104 61.300 0.064 0.000 1.227 74 I CB 1.440 39.450 38.000 0.017 0.000 1.366 74 I HN 0.192 nan 8.210 nan 0.000 0.466 75 L N 8.005 129.182 121.223 -0.078 0.000 2.456 75 L HA 0.099 4.436 4.340 -0.004 0.000 0.277 75 L C 0.690 177.362 176.870 -0.330 0.000 1.124 75 L CA 0.630 55.207 54.840 -0.438 0.000 0.880 75 L CB 0.925 42.708 42.059 -0.461 0.000 1.192 75 L HN 0.511 nan 8.230 nan 0.000 0.463 76 V N 4.634 124.309 119.914 -0.398 0.000 2.302 76 V HA 0.293 4.411 4.120 -0.004 0.000 0.243 76 V C 1.208 177.102 176.094 -0.334 0.000 1.036 76 V CA 1.238 63.302 62.300 -0.394 0.000 1.020 76 V CB -0.856 30.598 31.823 -0.615 0.000 0.657 76 V HN 0.919 nan 8.190 nan 0.000 0.453 77 G N -0.995 107.505 108.800 -0.499 0.000 2.623 77 G HA2 0.665 4.622 3.960 -0.004 0.000 0.290 77 G HA3 0.665 4.622 3.960 -0.004 0.000 0.290 77 G C -1.553 173.119 174.900 -0.380 0.000 1.437 77 G CA -0.689 44.181 45.100 -0.382 0.000 0.798 77 G HN 0.135 nan 8.290 nan 0.000 0.488 78 R N -0.886 119.627 120.500 0.022 0.000 2.698 78 R HA 0.708 5.045 4.340 -0.004 0.000 0.275 78 R C -2.121 174.340 176.300 0.268 0.000 1.001 78 R CA -0.690 55.463 56.100 0.088 0.000 0.896 78 R CB 2.620 32.875 30.300 -0.076 0.000 1.218 78 R HN 0.723 nan 8.270 nan 0.000 0.462 79 V N 2.927 122.974 119.914 0.223 0.000 2.808 79 V HA 0.454 4.571 4.120 -0.004 0.000 0.308 79 V C -1.394 174.527 176.094 -0.289 0.000 1.099 79 V CA -0.492 61.803 62.300 -0.009 0.000 0.920 79 V CB 2.243 34.055 31.823 -0.018 0.000 1.014 79 V HN 0.869 nan 8.190 nan 0.000 0.425 80 E N 5.560 125.574 120.200 -0.310 0.000 2.166 80 E HA 0.474 4.822 4.350 -0.004 0.000 0.275 80 E C -1.686 174.668 176.600 -0.410 0.000 0.941 80 E CA -0.445 55.782 56.400 -0.288 0.000 0.784 80 E CB 1.944 31.614 29.700 -0.050 0.000 1.115 80 E HN 0.573 nan 8.360 nan 0.000 0.399 81 F N 1.651 121.708 119.950 0.179 0.000 2.303 81 F HA 0.148 4.673 4.527 -0.004 0.000 0.368 81 F C 1.532 177.321 175.800 -0.018 0.000 1.105 81 F CA -0.788 57.261 58.000 0.081 0.000 1.153 81 F CB 0.758 39.843 39.000 0.143 0.000 1.362 81 F HN 0.398 nan 8.300 nan 0.000 0.511 82 T N -2.145 112.399 114.554 -0.017 0.000 3.100 82 T HA 0.104 4.451 4.350 -0.004 0.000 0.253 82 T C 0.470 174.957 174.700 -0.355 0.000 1.118 82 T CA 0.190 62.217 62.100 -0.122 0.000 1.058 82 T CB -0.279 68.564 68.868 -0.041 0.000 0.953 82 T HN 0.304 nan 8.240 nan 0.000 0.515 83 N N 0.159 118.533 118.700 -0.543 0.000 2.240 83 N HA 0.377 5.114 4.740 -0.004 0.000 0.302 83 N C -0.621 174.431 175.510 -0.762 0.000 1.106 83 N CA -0.822 51.932 53.050 -0.493 0.000 0.778 83 N CB 1.282 39.653 38.487 -0.193 0.000 1.431 83 N HN 0.116 nan 8.380 nan 0.000 0.479 84 H N 0.046 119.097 119.070 -0.031 0.000 3.007 84 H HA 0.344 4.897 4.556 -0.004 0.000 0.251 84 H C -0.068 175.271 175.328 0.019 0.000 1.188 84 H CA -0.059 55.979 56.048 -0.017 0.000 1.017 84 H CB 0.526 30.260 29.762 -0.045 0.000 1.805 84 H HN 0.381 nan 8.280 nan 0.000 0.659 85 S N 0.234 115.978 115.700 0.073 0.000 2.885 85 S HA 0.091 4.558 4.470 -0.004 0.000 0.172 85 S C -0.012 174.608 174.600 0.034 0.000 0.703 85 S CA -0.066 58.172 58.200 0.062 0.000 0.820 85 S CB 0.928 64.159 63.200 0.051 0.000 0.766 85 S HN 0.295 nan 8.310 nan 0.000 0.605 86 D N 1.879 122.288 120.400 0.016 0.000 2.613 86 D HA 0.428 5.065 4.640 -0.004 0.000 0.230 86 D C -2.899 173.400 176.300 -0.002 0.000 1.365 86 D CA -1.337 52.667 54.000 0.007 0.000 0.976 86 D CB 1.144 41.950 40.800 0.011 0.000 1.415 86 D HN 0.062 nan 8.370 nan 0.000 0.589 87 P HA 0.285 nan 4.420 nan 0.000 0.272 87 P C -0.845 176.442 177.300 -0.021 0.000 1.240 87 P CA -0.697 62.394 63.100 -0.014 0.000 0.791 87 P CB 0.834 32.524 31.700 -0.017 0.000 0.978 88 L N 1.426 122.642 121.223 -0.011 0.000 2.324 88 L HA 0.262 4.600 4.340 -0.004 0.000 0.274 88 L C -0.229 176.635 176.870 -0.010 0.000 1.012 88 L CA -0.064 54.776 54.840 -0.001 0.000 0.859 88 L CB 0.465 42.536 42.059 0.020 0.000 1.224 88 L HN 0.320 nan 8.230 nan 0.000 0.429 89 T N 3.707 118.241 114.554 -0.032 0.000 2.769 89 T HA 0.073 4.421 4.350 -0.004 0.000 0.293 89 T C 0.169 174.854 174.700 -0.025 0.000 0.931 89 T CA -0.003 62.101 62.100 0.006 0.000 1.139 89 T CB 0.084 68.987 68.868 0.057 0.000 0.881 89 T HN 0.542 nan 8.240 nan 0.000 0.532 90 E N 5.222 125.369 120.200 -0.088 0.000 2.338 90 E HA 0.092 4.440 4.350 -0.004 0.000 0.272 90 E C -1.914 174.361 176.600 -0.541 0.000 1.029 90 E CA -2.235 54.047 56.400 -0.197 0.000 0.872 90 E CB 0.667 30.289 29.700 -0.129 0.000 1.015 90 E HN 0.277 nan 8.360 nan 0.000 0.417 91 P HA 0.062 nan 4.420 nan 0.000 0.235 91 P C -1.050 175.750 177.300 -0.834 0.000 1.765 91 P CA 0.353 62.562 63.100 -1.485 0.000 1.034 91 P CB -0.254 31.017 31.700 -0.715 0.000 1.984 92 R N 1.371 121.510 120.500 -0.602 0.000 2.584 92 R HA 0.712 5.049 4.340 -0.004 0.000 0.276 92 R C -1.880 174.482 176.300 0.104 0.000 1.046 92 R CA -0.535 55.501 56.100 -0.107 0.000 0.906 92 R CB 1.845 32.090 30.300 -0.092 0.000 1.215 92 R HN 0.235 nan 8.270 nan 0.000 0.449 93 A N 2.562 125.486 122.820 0.173 0.000 2.609 93 A HA 0.697 5.015 4.320 -0.004 0.000 0.291 93 A C -1.670 175.922 177.584 0.014 0.000 1.096 93 A CA -0.632 51.463 52.037 0.097 0.000 0.684 93 A CB 2.141 21.190 19.000 0.083 0.000 1.282 93 A HN 0.359 nan 8.150 nan 0.000 0.412 94 V N 0.955 120.802 119.914 -0.112 0.000 2.487 94 V HA 0.601 4.719 4.120 -0.004 0.000 0.298 94 V C -1.109 174.825 176.094 -0.267 0.000 1.028 94 V CA -0.214 62.008 62.300 -0.129 0.000 0.860 94 V CB 1.070 32.842 31.823 -0.086 0.000 0.991 94 V HN 0.716 nan 8.190 nan 0.000 0.427 95 F N 3.806 123.670 119.950 -0.145 0.000 2.541 95 F HA 0.793 5.318 4.527 -0.004 0.000 0.331 95 F C -0.463 175.152 175.800 -0.309 0.000 1.057 95 F CA -0.716 57.277 58.000 -0.011 0.000 0.975 95 F CB 1.864 40.928 39.000 0.108 0.000 1.246 95 F HN 0.288 nan 8.300 nan 0.000 0.484 96 F N 2.176 122.337 119.950 0.351 0.000 2.585 96 F HA 0.521 5.046 4.527 -0.004 0.000 0.319 96 F C -0.830 175.127 175.800 0.261 0.000 1.165 96 F CA -1.170 56.944 58.000 0.190 0.000 0.949 96 F CB 1.636 40.692 39.000 0.094 0.000 1.218 96 F HN 0.289 nan 8.300 nan 0.000 0.453 97 F N 0.115 120.172 119.950 0.179 0.000 2.631 97 F HA 0.777 5.302 4.527 -0.003 0.000 0.308 97 F C -1.590 174.233 175.800 0.037 0.000 1.097 97 F CA -1.349 56.705 58.000 0.090 0.000 0.952 97 F CB 1.754 40.769 39.000 0.026 0.000 1.307 97 F HN 0.221 nan 8.300 nan 0.000 0.450 98 K N 1.465 121.983 120.400 0.196 0.000 2.182 98 K HA 0.693 5.011 4.320 -0.004 0.000 0.262 98 K C -1.125 175.578 176.600 0.171 0.000 0.957 98 K CA -0.789 55.539 56.287 0.069 0.000 0.842 98 K CB 1.952 34.496 32.500 0.074 0.000 1.099 98 K HN 0.891 nan 8.250 nan 0.000 0.438 99 T N 0.155 114.747 114.554 0.064 0.000 3.486 99 T HA 0.050 4.398 4.350 -0.004 0.000 0.375 99 T C -0.144 174.579 174.700 0.037 0.000 1.459 99 T CA -0.512 61.654 62.100 0.110 0.000 1.151 99 T CB 1.330 70.307 68.868 0.183 0.000 1.336 99 T HN 0.406 nan 8.240 nan 0.000 0.477 100 S N 2.533 118.273 115.700 0.067 0.000 2.528 100 S HA 0.265 4.733 4.470 -0.004 0.000 0.219 100 S C 0.787 175.430 174.600 0.071 0.000 0.985 100 S CA 0.316 58.545 58.200 0.049 0.000 0.914 100 S CB -0.104 63.126 63.200 0.050 0.000 0.776 100 S HN 0.617 nan 8.310 nan 0.000 0.526 101 K N 1.067 121.545 120.400 0.130 0.000 2.118 101 K HA 0.350 4.667 4.320 -0.004 0.000 0.240 101 K C -0.317 176.405 176.600 0.202 0.000 1.035 101 K CA -0.141 56.258 56.287 0.187 0.000 0.899 101 K CB 0.560 33.237 32.500 0.295 0.000 1.085 101 K HN 0.027 nan 8.250 nan 0.000 0.498 102 K N -0.771 119.764 120.400 0.225 0.000 2.352 102 K HA 0.645 4.963 4.320 -0.004 0.000 0.240 102 K C -0.282 176.491 176.600 0.288 0.000 1.017 102 K CA -0.722 55.683 56.287 0.197 0.000 0.851 102 K CB 2.107 34.663 32.500 0.093 0.000 1.261 102 K HN 0.805 nan 8.250 nan 0.000 0.451 103 G N 0.518 109.466 108.800 0.247 0.000 2.455 103 G HA2 0.093 4.051 3.960 -0.004 0.000 0.223 103 G HA3 0.093 4.051 3.960 -0.004 0.000 0.223 103 G C -1.722 173.237 174.900 0.098 0.000 1.226 103 G CA -0.711 44.473 45.100 0.140 0.000 0.948 103 G HN 0.364 nan 8.290 nan 0.000 0.478 104 K N -0.097 120.289 120.400 -0.024 0.000 2.259 104 K HA 0.765 5.083 4.320 -0.004 0.000 0.252 104 K C -0.890 175.584 176.600 -0.210 0.000 0.936 104 K CA -0.616 55.571 56.287 -0.167 0.000 0.810 104 K CB 1.624 33.931 32.500 -0.320 0.000 1.143 104 K HN 0.349 nan 8.250 nan 0.000 0.427 105 L N 4.383 125.466 121.223 -0.233 0.000 2.322 105 L HA 0.460 4.797 4.340 -0.004 0.000 0.281 105 L C -1.214 175.521 176.870 -0.225 0.000 1.014 105 L CA -0.947 53.809 54.840 -0.140 0.000 0.815 105 L CB 0.826 42.877 42.059 -0.014 0.000 1.247 105 L HN 0.576 nan 8.230 nan 0.000 0.421 106 Y N 1.484 121.905 120.300 0.202 0.000 2.468 106 Y HA 0.733 5.281 4.550 -0.003 0.000 0.342 106 Y C 0.170 176.213 175.900 0.239 0.000 1.021 106 Y CA -1.060 57.154 58.100 0.189 0.000 1.079 106 Y CB 2.091 40.634 38.460 0.138 0.000 1.226 106 Y HN 0.520 nan 8.280 nan 0.000 0.460 107 A N 2.698 125.755 122.820 0.395 0.000 2.356 107 A HA 0.740 5.058 4.320 -0.004 0.000 0.310 107 A C -1.996 175.790 177.584 0.337 0.000 1.075 107 A CA -0.621 51.618 52.037 0.338 0.000 0.746 107 A CB 1.055 20.216 19.000 0.268 0.000 1.221 107 A HN 0.658 nan 8.150 nan 0.000 0.443 108 L N 3.202 124.658 121.223 0.388 0.000 2.342 108 L HA 0.642 4.980 4.340 -0.004 0.000 0.276 108 L C 0.077 177.136 176.870 0.315 0.000 0.997 108 L CA 0.125 55.178 54.840 0.356 0.000 0.838 108 L CB 1.496 43.822 42.059 0.445 0.000 1.224 108 L HN 0.721 nan 8.230 nan 0.000 0.416 109 S N 3.528 119.335 115.700 0.177 0.000 2.593 109 S HA 0.665 5.133 4.470 -0.004 0.000 0.297 109 S C -0.920 173.562 174.600 -0.197 0.000 1.112 109 S CA -0.595 57.605 58.200 0.002 0.000 1.043 109 S CB 1.587 64.848 63.200 0.100 0.000 1.054 109 S HN 0.544 nan 8.310 nan 0.000 0.516 110 Y N 0.873 120.726 120.300 -0.746 0.000 2.361 110 Y HA 0.572 5.120 4.550 -0.003 0.000 0.337 110 Y C -0.577 175.129 175.900 -0.323 0.000 0.965 110 Y CA -1.213 56.483 58.100 -0.673 0.000 1.091 110 Y CB 1.331 38.984 38.460 -1.345 0.000 1.182 110 Y HN 1.122 nan 8.280 nan 0.000 0.450 111 C N 7.497 126.364 119.300 -0.721 0.000 2.358 111 C HA 0.310 4.767 4.460 -0.004 0.000 0.342 111 C C 1.300 175.715 174.990 -0.959 0.000 1.234 111 C CA -0.341 58.380 59.018 -0.495 0.000 1.969 111 C CB 0.066 27.817 27.740 0.018 0.000 2.346 111 C HN 1.036 nan 8.230 nan 0.000 0.525 112 N N 3.958 122.312 118.700 -0.577 0.000 2.453 112 N HA -0.131 4.606 4.740 -0.004 0.000 0.183 112 N C 0.956 176.252 175.510 -0.357 0.000 1.041 112 N CA 2.019 54.812 53.050 -0.428 0.000 0.900 112 N CB -0.256 38.033 38.487 -0.330 0.000 0.961 112 N HN 0.928 nan 8.380 nan 0.000 0.443 113 I N -4.727 115.577 120.570 -0.443 0.000 4.327 113 I HA 0.333 4.501 4.170 -0.004 0.000 0.331 113 I C 0.128 175.857 176.117 -0.646 0.000 1.348 113 I CA -0.365 60.616 61.300 -0.532 0.000 1.152 113 I CB 0.030 37.613 38.000 -0.695 0.000 1.151 113 I HN -0.134 nan 8.210 nan 0.000 0.410 114 H N 1.508 120.434 119.070 -0.240 0.000 2.785 114 H HA 0.555 5.109 4.556 -0.004 0.000 0.268 114 H C 1.188 176.324 175.328 -0.320 0.000 1.153 114 H CA 0.233 56.081 56.048 -0.333 0.000 1.111 114 H CB 0.777 30.269 29.762 -0.449 0.000 1.633 114 H HN 0.506 nan 8.280 nan 0.000 0.576 115 G N 1.025 109.663 108.800 -0.270 0.000 2.569 115 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.259 115 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.259 115 G C -0.400 174.437 174.900 -0.105 0.000 1.263 115 G CA -0.417 44.572 45.100 -0.185 0.000 0.928 115 G HN 0.188 nan 8.290 nan 0.000 0.572 116 L N -0.727 120.441 121.223 -0.091 0.000 2.375 116 L HA 0.690 5.028 4.340 -0.004 0.000 0.271 116 L C -0.157 176.466 176.870 -0.411 0.000 1.107 116 L CA -0.383 54.422 54.840 -0.058 0.000 0.806 116 L CB 1.099 43.161 42.059 0.006 0.000 1.146 116 L HN 0.601 nan 8.230 nan 0.000 0.447 117 W N 1.034 122.301 121.300 -0.054 0.000 3.107 117 W HA 0.523 5.181 4.660 -0.003 0.000 0.331 117 W C -0.533 176.004 176.519 0.030 0.000 1.204 117 W CA -0.475 56.855 57.345 -0.024 0.000 1.184 117 W CB 1.613 31.069 29.460 -0.007 0.000 1.421 117 W HN 0.449 nan 8.180 nan 0.000 0.544 118 E N 1.417 121.765 120.200 0.246 0.000 2.433 118 E HA 0.768 5.115 4.350 -0.004 0.000 0.273 118 E C -1.488 175.242 176.600 0.217 0.000 0.950 118 E CA -0.972 55.545 56.400 0.195 0.000 0.796 118 E CB 2.664 32.414 29.700 0.083 0.000 1.330 118 E HN 0.265 nan 8.360 nan 0.000 0.455 119 N N -0.311 118.524 118.700 0.226 0.000 3.046 119 N HA 0.258 4.995 4.740 -0.004 0.000 0.243 119 N C -2.166 173.510 175.510 0.277 0.000 1.452 119 N CA -0.364 52.820 53.050 0.224 0.000 0.882 119 N CB 2.052 40.662 38.487 0.204 0.000 1.425 119 N HN 0.755 nan 8.380 nan 0.000 0.517 120 E N -0.201 120.142 120.200 0.239 0.000 2.412 120 E HA 0.675 5.023 4.350 -0.004 0.000 0.279 120 E C -1.814 174.868 176.600 0.138 0.000 0.984 120 E CA -0.843 55.693 56.400 0.227 0.000 0.788 120 E CB 2.129 32.024 29.700 0.324 0.000 1.277 120 E HN 0.227 nan 8.360 nan 0.000 0.455 121 V N 1.344 121.306 119.914 0.081 0.000 2.932 121 V HA 0.261 4.379 4.120 -0.004 0.000 0.307 121 V C -1.389 174.730 176.094 0.041 0.000 1.147 121 V CA -0.619 61.738 62.300 0.095 0.000 0.951 121 V CB 2.174 34.092 31.823 0.159 0.000 1.031 121 V HN 0.744 nan 8.190 nan 0.000 0.426 122 Q N 3.393 123.233 119.800 0.068 0.000 2.304 122 Q HA 0.283 4.621 4.340 -0.004 0.000 0.260 122 Q C -0.627 175.381 176.000 0.013 0.000 0.965 122 Q CA -0.276 55.549 55.803 0.037 0.000 0.898 122 Q CB 1.510 30.283 28.738 0.058 0.000 1.196 122 Q HN 0.608 nan 8.270 nan 0.000 0.402 123 L N 4.320 125.493 121.223 -0.082 0.000 2.288 123 L HA 0.205 4.542 4.340 -0.004 0.000 0.283 123 L C 0.223 177.054 176.870 -0.064 0.000 1.072 123 L CA 0.270 54.941 54.840 -0.281 0.000 0.862 123 L CB 0.224 42.102 42.059 -0.302 0.000 1.245 123 L HN 0.478 nan 8.230 nan 0.000 0.432 124 E N 0.000 120.243 120.200 0.072 0.000 2.725 124 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 124 E CA 0.000 56.459 56.400 0.099 0.000 0.976 124 E CB 0.000 29.785 29.700 0.142 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440