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_A 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 0.000 176.288 176.300 -0.020 0.000 1.140 10 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 10 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 11 L N 2.151 123.362 121.223 -0.019 0.000 2.072 11 L HA -0.029 4.310 4.340 -0.003 0.000 0.205 11 L C 2.334 179.185 176.870 -0.033 0.000 1.079 11 L CA 2.138 56.968 54.840 -0.017 0.000 0.752 11 L CB -0.503 41.552 42.059 -0.007 0.000 0.906 11 L HN 0.570 nan 8.230 nan 0.000 0.436 12 K N -1.229 119.147 120.400 -0.041 0.000 2.113 12 K HA -0.198 4.120 4.320 -0.003 0.000 0.208 12 K C 1.543 178.102 176.600 -0.068 0.000 1.047 12 K CA 1.526 57.778 56.287 -0.059 0.000 0.928 12 K CB -0.714 31.749 32.500 -0.062 0.000 0.716 12 K HN 0.299 nan 8.250 nan 0.000 0.446 13 E N 1.204 121.370 120.200 -0.057 0.000 2.265 13 E HA -0.129 4.219 4.350 -0.003 0.000 0.196 13 E C 2.102 178.654 176.600 -0.079 0.000 0.996 13 E CA 1.769 58.133 56.400 -0.061 0.000 0.832 13 E CB -0.413 29.262 29.700 -0.043 0.000 0.756 13 E HN 0.694 nan 8.360 nan 0.000 0.491 14 T N -1.434 113.072 114.554 -0.080 0.000 3.067 14 T HA 0.074 4.422 4.350 -0.003 0.000 0.261 14 T C 1.172 175.758 174.700 -0.189 0.000 1.110 14 T CA -0.116 61.923 62.100 -0.103 0.000 1.113 14 T CB -0.220 68.612 68.868 -0.059 0.000 0.917 14 T HN -0.028 nan 8.240 nan 0.000 0.499 15 I N 2.505 122.969 120.570 -0.177 0.000 2.517 15 I HA 0.265 4.433 4.170 -0.003 0.000 0.285 15 I C 0.790 176.709 176.117 -0.331 0.000 1.106 15 I CA -0.343 60.812 61.300 -0.242 0.000 1.402 15 I CB 0.428 38.346 38.000 -0.136 0.000 1.399 15 I HN 0.099 nan 8.210 nan 0.000 0.535 16 R N 3.516 123.640 120.500 -0.627 0.000 2.691 16 R HA 0.599 4.937 4.340 -0.003 0.000 0.259 16 R C -0.433 175.674 176.300 -0.322 0.000 1.048 16 R CA -0.643 55.033 56.100 -0.706 0.000 1.086 16 R CB 1.668 30.981 30.300 -1.646 0.000 1.166 16 R HN 0.479 nan 8.270 nan 0.000 0.526 17 S N -0.227 115.452 115.700 -0.035 0.000 2.423 17 S HA 0.540 5.008 4.470 -0.003 0.000 0.213 17 S C -0.638 174.166 174.600 0.340 0.000 1.131 17 S CA 0.093 58.440 58.200 0.244 0.000 1.155 17 S CB 0.920 64.196 63.200 0.126 0.000 1.202 17 S HN 0.912 nan 8.310 nan 0.000 0.441 18 G N 3.615 112.773 108.800 0.597 0.000 2.563 18 G HA2 0.307 4.265 3.960 -0.003 0.000 0.068 18 G HA3 0.307 4.265 3.960 -0.003 0.000 0.068 18 G C -1.346 173.742 174.900 0.314 0.000 1.001 18 G CA 0.262 45.595 45.100 0.389 0.000 1.188 18 G HN 0.706 nan 8.290 nan 0.000 0.512 19 D N -2.354 118.228 120.400 0.304 0.000 3.009 19 D HA 0.646 5.284 4.640 -0.003 0.000 0.318 19 D C -1.223 175.299 176.300 0.369 0.000 1.273 19 D CA -0.659 53.438 54.000 0.161 0.000 1.001 19 D CB 1.464 42.320 40.800 0.094 0.000 1.411 19 D HN 0.527 nan 8.370 nan 0.000 0.577 24 K N 2.224 122.538 120.400 -0.142 0.000 2.416 24 K HA 0.075 4.393 4.320 -0.003 0.000 0.283 24 K C 0.006 176.362 176.600 -0.406 0.000 1.037 24 K CA 0.474 56.649 56.287 -0.187 0.000 0.995 24 K CB 0.433 32.859 32.500 -0.123 0.000 0.938 24 K HN 0.543 nan 8.250 nan 0.000 0.475 25 H N 0.030 118.785 119.070 -0.525 0.000 3.091 25 H HA 0.099 4.653 4.556 -0.003 0.000 0.249 25 H C -0.130 174.877 175.328 -0.535 0.000 0.985 25 H CA -0.157 55.386 56.048 -0.842 0.000 1.177 25 H CB 0.743 29.290 29.762 -2.024 0.000 1.456 25 H HN 0.204 nan 8.280 nan 0.000 0.467 26 V N 5.856 125.660 119.914 -0.183 0.000 2.475 26 V HA 0.002 4.121 4.120 -0.003 0.000 0.292 26 V C -2.014 174.122 176.094 0.071 0.000 1.003 26 V CA -0.843 61.514 62.300 0.094 0.000 1.120 26 V CB 0.327 32.233 31.823 0.138 0.000 0.937 26 V HN 0.168 nan 8.190 nan 0.000 0.476 27 P HA 0.180 nan 4.420 nan 0.000 0.276 27 P C -0.518 176.863 177.300 0.135 0.000 1.253 27 P CA -0.053 63.125 63.100 0.129 0.000 0.766 27 P CB 1.124 32.938 31.700 0.190 0.000 0.845 28 V N 6.090 126.065 119.914 0.101 0.000 2.498 28 V HA 0.234 4.352 4.120 -0.003 0.000 0.279 28 V C 0.871 177.042 176.094 0.128 0.000 1.048 28 V CA -0.307 62.054 62.300 0.101 0.000 0.967 28 V CB 0.708 32.568 31.823 0.062 0.000 0.988 28 V HN 0.402 nan 8.190 nan 0.000 0.473 29 I N 4.731 125.388 120.570 0.145 0.000 2.378 29 I HA 0.510 4.679 4.170 -0.003 0.000 0.291 29 I C -0.092 176.123 176.117 0.164 0.000 0.992 29 I CA -0.278 61.127 61.300 0.174 0.000 1.154 29 I CB 1.420 39.543 38.000 0.204 0.000 1.315 29 I HN 0.631 nan 8.210 nan 0.000 0.448 30 E N 6.267 126.556 120.200 0.150 0.000 2.256 30 E HA 0.479 4.828 4.350 -0.003 0.000 0.268 30 E C -1.718 174.957 176.600 0.125 0.000 0.877 30 E CA -0.806 55.647 56.400 0.089 0.000 0.757 30 E CB 2.820 32.532 29.700 0.019 0.000 1.183 30 E HN 0.523 nan 8.360 nan 0.000 0.418 31 Y N -0.590 119.705 120.300 -0.008 0.000 2.581 31 Y HA 0.644 5.195 4.550 0.002 0.000 0.345 31 Y C -0.928 174.936 175.900 -0.060 0.000 1.036 31 Y CA -0.986 57.085 58.100 -0.047 0.000 1.042 31 Y CB 1.620 40.054 38.460 -0.043 0.000 1.289 31 Y HN 0.274 nan 8.280 nan 0.000 0.471 32 E N 2.185 122.393 120.200 0.013 0.000 2.266 32 E HA 0.465 4.814 4.350 -0.003 0.000 0.268 32 E C -1.610 175.030 176.600 0.067 0.000 0.879 32 E CA -1.271 55.101 56.400 -0.047 0.000 0.762 32 E CB 3.095 32.758 29.700 -0.063 0.000 1.199 32 E HN 0.664 nan 8.360 nan 0.000 0.422 33 R N 1.788 122.326 120.500 0.064 0.000 2.480 33 R HA 0.216 4.555 4.340 -0.003 0.000 0.306 33 R C -1.017 175.291 176.300 0.013 0.000 0.958 33 R CA -0.348 55.779 56.100 0.046 0.000 0.861 33 R CB 1.253 31.614 30.300 0.102 0.000 1.171 33 R HN 0.549 nan 8.270 nan 0.000 0.445 34 E N 3.922 124.121 120.200 -0.003 0.000 2.795 34 E HA 0.290 4.638 4.350 -0.003 0.000 0.226 34 E C 0.093 176.691 176.600 -0.003 0.000 1.088 34 E CA 0.138 56.539 56.400 0.002 0.000 0.812 34 E CB 0.619 30.326 29.700 0.011 0.000 1.328 34 E HN 0.923 nan 8.360 nan 0.000 0.410 35 G N 4.046 112.845 108.800 -0.001 0.000 2.652 35 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.278 35 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.278 35 G C 0.587 175.480 174.900 -0.012 0.000 1.263 35 G CA 0.360 45.459 45.100 -0.001 0.000 0.966 35 G HN 0.541 nan 8.290 nan 0.000 0.544 36 D N 0.378 120.770 120.400 -0.014 0.000 2.355 36 D HA 0.251 4.889 4.640 -0.003 0.000 0.206 36 D C 1.150 177.408 176.300 -0.069 0.000 1.010 36 D CA 0.236 54.222 54.000 -0.023 0.000 0.875 36 D CB 0.157 40.961 40.800 0.007 0.000 0.966 36 D HN 0.371 nan 8.370 nan 0.000 0.512 37 L N 1.739 122.923 121.223 -0.064 0.000 2.369 37 L HA 0.220 4.558 4.340 -0.003 0.000 0.279 37 L C -0.780 175.974 176.870 -0.192 0.000 1.108 37 L CA -0.175 54.605 54.840 -0.100 0.000 0.852 37 L CB 0.859 42.913 42.059 -0.010 0.000 1.169 37 L HN -0.309 nan 8.230 nan 0.000 0.452 38 V N 5.716 125.357 119.914 -0.455 0.000 2.398 38 V HA 0.404 4.523 4.120 -0.003 0.000 0.286 38 V C 0.044 175.859 176.094 -0.465 0.000 1.026 38 V CA -0.813 61.158 62.300 -0.547 0.000 0.868 38 V CB 1.285 32.474 31.823 -1.056 0.000 0.982 38 V HN 0.727 nan 8.190 nan 0.000 0.443 39 K N 4.087 124.333 120.400 -0.257 0.000 2.263 39 K HA 0.675 4.994 4.320 -0.003 0.000 0.272 39 K C -1.435 175.037 176.600 -0.214 0.000 1.033 39 K CA -0.377 55.687 56.287 -0.372 0.000 0.884 39 K CB 1.548 33.882 32.500 -0.277 0.000 1.107 39 K HN 0.537 nan 8.250 nan 0.000 0.460 40 V N 3.860 123.663 119.914 -0.184 0.000 2.540 40 V HA 0.304 4.422 4.120 -0.003 0.000 0.302 40 V C -0.505 175.624 176.094 0.059 0.000 1.035 40 V CA -0.865 61.461 62.300 0.043 0.000 0.873 40 V CB 1.524 33.457 31.823 0.185 0.000 0.992 40 V HN 0.803 nan 8.190 nan 0.000 0.428 41 E N 3.537 123.783 120.200 0.076 0.000 2.145 41 E HA 0.621 4.969 4.350 -0.003 0.000 0.270 41 E C -1.068 175.617 176.600 0.142 0.000 0.906 41 E CA -0.536 55.910 56.400 0.078 0.000 0.761 41 E CB 1.997 31.711 29.700 0.023 0.000 1.116 41 E HN 0.674 nan 8.360 nan 0.000 0.408 42 V N 1.635 121.668 119.914 0.198 0.000 2.581 42 V HA 0.884 5.002 4.120 -0.003 0.000 0.303 42 V C -0.406 175.787 176.094 0.165 0.000 1.041 42 V CA -0.416 62.014 62.300 0.218 0.000 0.907 42 V CB 1.354 33.370 31.823 0.321 0.000 0.994 42 V HN 0.695 nan 8.190 nan 0.000 0.442 43 S N 2.197 117.967 115.700 0.115 0.000 2.587 43 S HA 0.848 5.316 4.470 -0.003 0.000 0.269 43 S C -1.319 173.283 174.600 0.003 0.000 1.154 43 S CA -0.685 57.534 58.200 0.033 0.000 0.824 43 S CB 1.698 64.895 63.200 -0.005 0.000 1.118 43 S HN 1.335 nan 8.310 nan 0.000 0.462 44 V N 0.960 120.829 119.914 -0.074 0.000 2.638 44 V HA 0.758 4.876 4.120 -0.003 0.000 0.306 44 V C 0.937 176.954 176.094 -0.129 0.000 1.052 44 V CA 0.204 62.437 62.300 -0.111 0.000 0.885 44 V CB 0.908 32.625 31.823 -0.177 0.000 0.999 44 V HN 2.081 nan 8.190 nan 0.000 0.424 45 G N 3.570 112.302 108.800 -0.113 0.000 2.371 45 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.299 45 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.299 45 G C 0.752 175.607 174.900 -0.075 0.000 1.014 45 G CA 0.967 46.010 45.100 -0.094 0.000 1.097 45 G HN 0.855 nan 8.290 nan 0.000 0.512 46 K N -0.872 119.492 120.400 -0.060 0.000 2.296 46 K HA 0.057 4.375 4.320 -0.003 0.000 0.200 46 K C 1.976 178.552 176.600 -0.041 0.000 1.048 46 K CA 1.243 57.500 56.287 -0.050 0.000 0.966 46 K CB 0.089 32.568 32.500 -0.036 0.000 0.754 46 K HN 0.626 nan 8.250 nan 0.000 0.466 47 E N 0.034 120.211 120.200 -0.038 0.000 2.075 47 E HA 0.105 4.453 4.350 -0.003 0.000 0.193 47 E C -0.102 176.475 176.600 -0.039 0.000 0.950 47 E CA 0.125 56.506 56.400 -0.033 0.000 0.859 47 E CB 0.359 30.044 29.700 -0.025 0.000 0.846 47 E HN 0.118 nan 8.360 nan 0.000 0.467 48 I N 3.921 124.464 120.570 -0.044 0.000 2.256 48 I HA 0.171 4.339 4.170 -0.003 0.000 0.294 48 I C -2.310 173.765 176.117 -0.070 0.000 1.127 48 I CA -2.031 59.237 61.300 -0.053 0.000 1.247 48 I CB 0.745 38.714 38.000 -0.051 0.000 1.460 48 I HN -0.046 nan 8.210 nan 0.000 0.511 49 P HA -0.126 nan 4.420 nan 0.000 0.261 49 P C -0.187 177.053 177.300 -0.100 0.000 1.173 49 P CA 0.447 63.501 63.100 -0.076 0.000 0.760 49 P CB 0.239 31.896 31.700 -0.072 0.000 0.783 50 H N 4.851 123.788 119.070 -0.221 0.000 2.615 50 H HA 0.182 4.736 4.556 -0.004 0.000 0.363 50 H C -1.979 173.174 175.328 -0.291 0.000 1.148 50 H CA -1.786 54.078 56.048 -0.306 0.000 1.401 50 H CB 0.301 29.830 29.762 -0.387 0.000 1.461 50 H HN 0.210 nan 8.280 nan 0.000 0.588 51 P HA -0.052 nan 4.420 nan 0.000 0.262 51 P C -0.432 176.705 177.300 -0.271 0.000 1.182 51 P CA 0.395 63.133 63.100 -0.603 0.000 0.761 51 P CB 0.250 31.426 31.700 -0.874 0.000 0.795 52 N N 2.368 121.005 118.700 -0.104 0.000 2.746 52 N HA 0.251 4.990 4.740 -0.003 0.000 0.250 52 N C -1.102 174.448 175.510 0.065 0.000 1.146 52 N CA -0.196 52.872 53.050 0.029 0.000 0.828 52 N CB 0.454 38.976 38.487 0.059 0.000 1.158 52 N HN 0.409 nan 8.380 nan 0.000 0.519 53 T N -0.617 113.987 114.554 0.082 0.000 2.841 53 T HA 0.522 4.870 4.350 -0.003 0.000 0.296 53 T C -2.271 172.559 174.700 0.217 0.000 1.166 53 T CA -1.596 60.579 62.100 0.124 0.000 1.007 53 T CB 2.200 71.112 68.868 0.074 0.000 1.253 53 T HN -0.132 nan 8.240 nan 0.000 0.511 54 P HA -0.053 nan 4.420 nan 0.000 0.216 54 P C 0.919 178.372 177.300 0.254 0.000 1.150 54 P CA 1.214 64.457 63.100 0.239 0.000 0.837 54 P CB 0.053 31.849 31.700 0.159 0.000 0.786 55 E N -2.486 117.803 120.200 0.149 0.000 2.158 55 E HA -0.062 4.286 4.350 -0.003 0.000 0.191 55 E C 0.776 177.386 176.600 0.015 0.000 0.982 55 E CA 0.787 57.229 56.400 0.070 0.000 0.823 55 E CB -0.350 29.377 29.700 0.045 0.000 0.766 55 E HN 0.435 nan 8.360 nan 0.000 0.468 56 H N -0.007 119.003 119.070 -0.100 0.000 2.966 56 H HA 0.249 4.804 4.556 -0.003 0.000 0.347 56 H C -0.988 174.259 175.328 -0.135 0.000 1.048 56 H CA -0.860 55.052 56.048 -0.228 0.000 1.295 56 H CB 0.732 30.398 29.762 -0.160 0.000 1.744 56 H HN 0.223 nan 8.280 nan 0.000 0.513 57 H N 3.611 122.732 119.070 0.085 0.000 2.904 57 H HA 0.166 4.720 4.556 -0.003 0.000 0.290 57 H C -1.540 173.703 175.328 -0.143 0.000 1.437 57 H CA -0.979 54.997 56.048 -0.119 0.000 1.147 57 H CB 0.787 30.231 29.762 -0.531 0.000 1.824 57 H HN 0.298 nan 8.280 nan 0.000 0.505 58 I N 1.473 122.048 120.570 0.007 0.000 2.342 58 I HA 0.249 4.417 4.170 -0.003 0.000 0.291 58 I C 1.307 177.653 176.117 0.381 0.000 1.010 58 I CA 0.042 61.328 61.300 -0.024 0.000 1.308 58 I CB 0.734 38.651 38.000 -0.139 0.000 1.400 58 I HN 0.859 nan 8.210 nan 0.000 0.488 59 A N 7.919 130.961 122.820 0.369 0.000 1.956 59 A HA 0.184 4.502 4.320 -0.003 0.000 0.212 59 A C 0.434 178.336 177.584 0.530 0.000 1.188 59 A CA 0.460 52.829 52.037 0.553 0.000 0.675 59 A CB 0.373 19.752 19.000 0.631 0.000 0.845 59 A HN 0.819 nan 8.150 nan 0.000 0.455 60 W N -2.677 118.833 121.300 0.350 0.000 2.937 60 W HA 0.684 5.342 4.660 -0.003 0.000 0.360 60 W C -2.227 174.443 176.519 0.252 0.000 1.215 60 W CA -1.032 56.356 57.345 0.073 0.000 1.183 60 W CB 0.409 29.879 29.460 0.017 0.000 1.458 60 W HN -0.104 nan 8.180 nan 0.000 0.574 61 I N 1.253 122.201 120.570 0.629 0.000 2.656 61 I HA 0.241 4.409 4.170 -0.003 0.000 0.292 61 I C -0.854 175.586 176.117 0.539 0.000 1.144 61 I CA -0.743 60.915 61.300 0.596 0.000 1.038 61 I CB 2.845 41.159 38.000 0.524 0.000 1.244 61 I HN 0.328 nan 8.210 nan 0.000 0.420 62 E N 5.057 125.559 120.200 0.503 0.000 2.199 62 E HA 0.528 4.876 4.350 -0.003 0.000 0.269 62 E C -1.414 175.254 176.600 0.113 0.000 0.899 62 E CA -0.913 55.601 56.400 0.189 0.000 0.772 62 E CB 3.238 33.053 29.700 0.192 0.000 1.155 62 E HN 0.229 nan 8.360 nan 0.000 0.408 63 L N 3.748 124.849 121.223 -0.203 0.000 2.298 63 L HA 0.402 4.740 4.340 -0.003 0.000 0.284 63 L C -1.786 174.952 176.870 -0.220 0.000 1.013 63 L CA -0.362 54.400 54.840 -0.129 0.000 0.824 63 L CB 0.253 42.126 42.059 -0.311 0.000 1.221 63 L HN 0.428 nan 8.230 nan 0.000 0.418 64 Y N 4.608 124.937 120.300 0.049 0.000 2.487 64 Y HA 0.574 5.122 4.550 -0.004 0.000 0.337 64 Y C -0.733 175.202 175.900 0.059 0.000 1.076 64 Y CA -0.492 57.646 58.100 0.064 0.000 1.115 64 Y CB 1.801 40.384 38.460 0.205 0.000 1.235 64 Y HN 0.517 nan 8.280 nan 0.000 0.468 65 F N 2.462 122.408 119.950 -0.006 0.000 2.499 65 F HA 0.365 4.890 4.527 -0.003 0.000 0.333 65 F C -1.046 174.751 175.800 -0.005 0.000 1.138 65 F CA -1.195 56.733 58.000 -0.121 0.000 0.945 65 F CB 0.781 39.606 39.000 -0.292 0.000 1.181 65 F HN 0.607 nan 8.300 nan 0.000 0.435 66 H N 7.731 126.391 119.070 -0.683 0.000 2.700 66 H HA 0.391 4.945 4.556 -0.003 0.000 0.269 66 H C -2.447 172.331 175.328 -0.916 0.000 1.222 66 H CA -2.733 52.961 56.048 -0.589 0.000 1.254 66 H CB 0.889 30.530 29.762 -0.202 0.000 1.413 66 H HN 0.363 nan 8.280 nan 0.000 0.507 67 P HA -0.029 nan 4.420 nan 0.000 0.271 67 P C -0.384 176.756 177.300 -0.266 0.000 1.216 67 P CA -0.229 62.442 63.100 -0.715 0.000 0.776 67 P CB 1.132 32.555 31.700 -0.461 0.000 0.881 68 E N 1.435 121.542 120.200 -0.155 0.000 2.398 68 E HA 0.208 4.556 4.350 -0.003 0.000 0.263 68 E C 0.688 177.244 176.600 -0.074 0.000 1.046 68 E CA -0.242 56.085 56.400 -0.121 0.000 0.908 68 E CB -0.535 29.130 29.700 -0.058 0.000 0.963 68 E HN 0.750 nan 8.360 nan 0.000 0.431 69 G N 2.054 110.807 108.800 -0.079 0.000 2.273 69 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.280 69 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.280 69 G C 0.190 175.063 174.900 -0.044 0.000 1.047 69 G CA 0.102 45.172 45.100 -0.051 0.000 0.869 69 G HN 0.966 nan 8.290 nan 0.000 0.502 70 G N -1.695 107.073 108.800 -0.053 0.000 2.719 70 G HA2 0.591 4.549 3.960 -0.003 0.000 0.298 70 G HA3 0.591 4.549 3.960 -0.003 0.000 0.298 70 G C 0.282 175.183 174.900 0.003 0.000 1.433 70 G CA -0.014 45.074 45.100 -0.021 0.000 1.034 70 G HN 0.090 nan 8.290 nan 0.000 0.517 71 Q N 0.363 120.048 119.800 -0.191 0.000 2.187 71 Q HA 0.089 4.427 4.340 -0.003 0.000 0.199 71 Q C -0.219 175.388 176.000 -0.655 0.000 0.957 71 Q CA 1.054 56.559 55.803 -0.497 0.000 0.857 71 Q CB 0.100 28.279 28.738 -0.933 0.000 0.929 71 Q HN 0.542 nan 8.270 nan 0.000 0.453 72 F N 0.491 120.379 119.950 -0.103 0.000 2.561 72 F HA 0.428 4.953 4.527 -0.003 0.000 0.321 72 F C -2.026 173.464 175.800 -0.516 0.000 1.065 72 F CA -2.902 54.906 58.000 -0.320 0.000 0.934 72 F CB 0.945 39.849 39.000 -0.160 0.000 1.215 72 F HN -0.136 nan 8.300 nan 0.000 0.471 73 P HA 0.366 nan 4.420 nan 0.000 0.279 73 P C -0.857 176.480 177.300 0.061 0.000 1.239 73 P CA 0.012 62.997 63.100 -0.192 0.000 0.789 73 P CB 1.473 33.151 31.700 -0.038 0.000 0.933 74 I N 2.972 123.593 120.570 0.086 0.000 2.378 74 I HA 0.214 4.383 4.170 -0.003 0.000 0.291 74 I C 0.450 176.595 176.117 0.047 0.000 0.992 74 I CA -1.319 60.027 61.300 0.076 0.000 1.154 74 I CB 1.743 39.755 38.000 0.020 0.000 1.315 74 I HN 0.188 nan 8.210 nan 0.000 0.448 75 L N 7.585 128.766 121.223 -0.070 0.000 2.433 75 L HA 0.120 4.459 4.340 -0.003 0.000 0.275 75 L C 0.600 177.280 176.870 -0.318 0.000 1.128 75 L CA 0.650 55.243 54.840 -0.412 0.000 0.875 75 L CB 1.103 42.894 42.059 -0.447 0.000 1.171 75 L HN 0.514 nan 8.230 nan 0.000 0.463 76 V N 4.396 124.074 119.914 -0.393 0.000 2.426 76 V HA 0.408 4.526 4.120 -0.003 0.000 0.242 76 V C 1.094 176.977 176.094 -0.353 0.000 1.036 76 V CA 0.979 63.052 62.300 -0.379 0.000 1.044 76 V CB -0.553 30.953 31.823 -0.529 0.000 0.688 76 V HN 0.929 nan 8.190 nan 0.000 0.462 77 G N -0.517 107.952 108.800 -0.552 0.000 2.632 77 G HA2 0.615 4.573 3.960 -0.003 0.000 0.292 77 G HA3 0.615 4.573 3.960 -0.003 0.000 0.292 77 G C -1.600 173.018 174.900 -0.470 0.000 1.465 77 G CA -0.705 44.093 45.100 -0.502 0.000 0.824 77 G HN 0.134 nan 8.290 nan 0.000 0.509 78 R N -0.185 120.295 120.500 -0.033 0.000 2.628 78 R HA 0.737 5.076 4.340 -0.003 0.000 0.288 78 R C -1.902 174.553 176.300 0.259 0.000 0.980 78 R CA -0.698 55.438 56.100 0.060 0.000 0.891 78 R CB 2.499 32.734 30.300 -0.109 0.000 1.188 78 R HN 0.638 nan 8.270 nan 0.000 0.450 79 V N 3.366 123.420 119.914 0.234 0.000 2.656 79 V HA 0.470 4.588 4.120 -0.003 0.000 0.307 79 V C -1.241 174.655 176.094 -0.331 0.000 1.051 79 V CA -0.486 61.812 62.300 -0.004 0.000 0.893 79 V CB 2.142 33.972 31.823 0.013 0.000 0.999 79 V HN 0.891 nan 8.190 nan 0.000 0.426 80 E N 5.625 125.616 120.200 -0.348 0.000 2.187 80 E HA 0.449 4.797 4.350 -0.003 0.000 0.268 80 E C -1.733 174.638 176.600 -0.381 0.000 0.896 80 E CA -0.451 55.752 56.400 -0.329 0.000 0.766 80 E CB 1.997 31.652 29.700 -0.075 0.000 1.142 80 E HN 0.581 nan 8.360 nan 0.000 0.408 81 F N 1.720 121.781 119.950 0.185 0.000 2.303 81 F HA 0.155 4.681 4.527 -0.002 0.000 0.368 81 F C 1.527 177.328 175.800 0.001 0.000 1.105 81 F CA -0.802 57.254 58.000 0.093 0.000 1.153 81 F CB 0.672 39.767 39.000 0.158 0.000 1.362 81 F HN 0.381 nan 8.300 nan 0.000 0.511 82 T N -2.261 112.289 114.554 -0.007 0.000 3.081 82 T HA 0.122 4.470 4.350 -0.003 0.000 0.250 82 T C 0.448 174.923 174.700 -0.375 0.000 1.100 82 T CA 0.082 62.107 62.100 -0.124 0.000 1.038 82 T CB -0.271 68.574 68.868 -0.038 0.000 0.962 82 T HN 0.286 nan 8.240 nan 0.000 0.516 83 N N 0.667 119.049 118.700 -0.531 0.000 2.284 83 N HA 0.336 5.074 4.740 -0.003 0.000 0.300 83 N C -0.785 174.304 175.510 -0.701 0.000 1.047 83 N CA -0.800 51.958 53.050 -0.486 0.000 0.821 83 N CB 1.119 39.489 38.487 -0.194 0.000 1.337 83 N HN 0.169 nan 8.380 nan 0.000 0.482 84 H N 0.676 119.716 119.070 -0.049 0.000 2.637 84 H HA 0.410 4.964 4.556 -0.003 0.000 0.245 84 H C -0.236 175.090 175.328 -0.003 0.000 1.190 84 H CA -0.175 55.851 56.048 -0.037 0.000 0.934 84 H CB 0.486 30.198 29.762 -0.083 0.000 1.950 84 H HN 0.346 nan 8.280 nan 0.000 0.614 85 S N 0.031 115.760 115.700 0.047 0.000 3.517 85 S HA 0.078 4.546 4.470 -0.003 0.000 0.173 85 S C -0.399 174.211 174.600 0.015 0.000 0.785 85 S CA -0.126 58.098 58.200 0.039 0.000 0.932 85 S CB 1.390 64.609 63.200 0.031 0.000 1.213 85 S HN 0.321 nan 8.310 nan 0.000 0.772 86 D N 1.916 122.317 120.400 0.002 0.000 2.613 86 D HA 0.386 5.024 4.640 -0.003 0.000 0.230 86 D C -2.838 173.455 176.300 -0.012 0.000 1.365 86 D CA -1.102 52.895 54.000 -0.004 0.000 0.976 86 D CB 1.502 42.302 40.800 0.001 0.000 1.415 86 D HN 0.100 nan 8.370 nan 0.000 0.589 87 P HA 0.279 nan 4.420 nan 0.000 0.274 87 P C -0.662 176.621 177.300 -0.028 0.000 1.246 87 P CA -0.729 62.359 63.100 -0.020 0.000 0.795 87 P CB 1.100 32.788 31.700 -0.020 0.000 1.006 88 L N 1.486 122.698 121.223 -0.018 0.000 2.277 88 L HA 0.263 4.601 4.340 -0.003 0.000 0.284 88 L C -0.162 176.697 176.870 -0.017 0.000 1.028 88 L CA -0.009 54.825 54.840 -0.010 0.000 0.835 88 L CB 0.380 42.441 42.059 0.004 0.000 1.215 88 L HN 0.319 nan 8.230 nan 0.000 0.425 89 T N 4.191 118.725 114.554 -0.032 0.000 2.751 89 T HA 0.096 4.445 4.350 -0.003 0.000 0.290 89 T C 0.152 174.837 174.700 -0.024 0.000 0.919 89 T CA -0.091 62.010 62.100 0.001 0.000 1.136 89 T CB 0.035 68.930 68.868 0.044 0.000 0.875 89 T HN 0.548 nan 8.240 nan 0.000 0.532 90 E N 5.043 125.192 120.200 -0.085 0.000 2.338 90 E HA 0.091 4.439 4.350 -0.003 0.000 0.272 90 E C -1.895 174.405 176.600 -0.499 0.000 1.029 90 E CA -2.223 54.066 56.400 -0.186 0.000 0.872 90 E CB 0.677 30.299 29.700 -0.130 0.000 1.015 90 E HN 0.283 nan 8.360 nan 0.000 0.417 91 P HA 0.068 nan 4.420 nan 0.000 0.235 91 P C -1.054 175.753 177.300 -0.822 0.000 1.765 91 P CA 0.358 62.641 63.100 -1.362 0.000 1.034 91 P CB -0.228 31.073 31.700 -0.666 0.000 1.984 92 R N 1.497 121.618 120.500 -0.632 0.000 2.535 92 R HA 0.700 5.038 4.340 -0.003 0.000 0.274 92 R C -1.878 174.457 176.300 0.057 0.000 1.090 92 R CA -0.538 55.473 56.100 -0.148 0.000 0.930 92 R CB 1.874 32.105 30.300 -0.114 0.000 1.223 92 R HN 0.253 nan 8.270 nan 0.000 0.441 93 A N 2.700 125.608 122.820 0.147 0.000 2.594 93 A HA 0.707 5.025 4.320 -0.003 0.000 0.291 93 A C -1.633 175.950 177.584 -0.002 0.000 1.105 93 A CA -0.621 51.465 52.037 0.083 0.000 0.694 93 A CB 2.157 21.216 19.000 0.098 0.000 1.291 93 A HN 0.348 nan 8.150 nan 0.000 0.410 94 V N 0.856 120.686 119.914 -0.140 0.000 2.531 94 V HA 0.629 4.747 4.120 -0.003 0.000 0.301 94 V C -1.130 174.776 176.094 -0.313 0.000 1.034 94 V CA -0.250 61.948 62.300 -0.170 0.000 0.865 94 V CB 1.119 32.847 31.823 -0.159 0.000 0.995 94 V HN 0.722 nan 8.190 nan 0.000 0.424 95 F N 3.573 123.435 119.950 -0.146 0.000 2.541 95 F HA 0.806 5.331 4.527 -0.004 0.000 0.331 95 F C -0.491 175.139 175.800 -0.283 0.000 1.057 95 F CA -0.751 57.244 58.000 -0.009 0.000 0.975 95 F CB 1.968 41.041 39.000 0.122 0.000 1.246 95 F HN 0.289 nan 8.300 nan 0.000 0.484 96 F N 2.218 122.354 119.950 0.310 0.000 2.561 96 F HA 0.571 5.097 4.527 -0.002 0.000 0.313 96 F C -0.883 175.045 175.800 0.213 0.000 1.126 96 F CA -1.160 56.920 58.000 0.132 0.000 0.918 96 F CB 1.783 40.822 39.000 0.066 0.000 1.199 96 F HN 0.275 nan 8.300 nan 0.000 0.444 97 F N 0.178 120.241 119.950 0.189 0.000 2.641 97 F HA 0.695 5.220 4.527 -0.003 0.000 0.308 97 F C -1.685 174.134 175.800 0.031 0.000 1.105 97 F CA -1.481 56.572 58.000 0.088 0.000 0.964 97 F CB 1.549 40.560 39.000 0.019 0.000 1.294 97 F HN 0.239 nan 8.300 nan 0.000 0.442 98 K N 1.873 122.428 120.400 0.260 0.000 2.156 98 K HA 0.686 5.005 4.320 -0.003 0.000 0.271 98 K C -0.938 175.790 176.600 0.214 0.000 0.995 98 K CA -0.737 55.629 56.287 0.132 0.000 0.890 98 K CB 1.898 34.452 32.500 0.091 0.000 1.073 98 K HN 0.887 nan 8.250 nan 0.000 0.454 99 T N -0.056 114.569 114.554 0.118 0.000 3.225 99 T HA 0.065 4.413 4.350 -0.003 0.000 0.356 99 T C 0.298 175.029 174.700 0.052 0.000 1.460 99 T CA -0.619 61.551 62.100 0.116 0.000 1.126 99 T CB 0.911 69.870 68.868 0.152 0.000 1.321 99 T HN 0.544 nan 8.240 nan 0.000 0.478 100 S N 2.923 118.664 115.700 0.070 0.000 2.528 100 S HA 0.274 4.743 4.470 -0.003 0.000 0.219 100 S C 0.737 175.381 174.600 0.074 0.000 0.985 100 S CA -0.170 58.063 58.200 0.055 0.000 0.914 100 S CB -0.141 63.091 63.200 0.053 0.000 0.776 100 S HN 0.663 nan 8.310 nan 0.000 0.526 101 K N 1.204 121.680 120.400 0.126 0.000 2.120 101 K HA 0.435 4.753 4.320 -0.003 0.000 0.245 101 K C -0.388 176.338 176.600 0.210 0.000 1.024 101 K CA -0.178 56.224 56.287 0.191 0.000 0.906 101 K CB 0.465 33.150 32.500 0.309 0.000 1.051 101 K HN 0.099 nan 8.250 nan 0.000 0.491 102 K N -0.671 119.871 120.400 0.236 0.000 2.340 102 K HA 0.608 4.926 4.320 -0.003 0.000 0.244 102 K C -0.278 176.489 176.600 0.279 0.000 0.973 102 K CA -0.699 55.710 56.287 0.204 0.000 0.828 102 K CB 2.151 34.709 32.500 0.097 0.000 1.226 102 K HN 0.802 nan 8.250 nan 0.000 0.437 103 G N 0.782 109.738 108.800 0.260 0.000 2.552 103 G HA2 0.159 4.117 3.960 -0.003 0.000 0.137 103 G HA3 0.159 4.117 3.960 -0.003 0.000 0.137 103 G C -1.611 173.332 174.900 0.072 0.000 1.135 103 G CA -0.604 44.568 45.100 0.120 0.000 1.047 103 G HN 0.331 nan 8.290 nan 0.000 0.501 104 K N 0.239 120.609 120.400 -0.051 0.000 2.324 104 K HA 0.679 4.997 4.320 -0.003 0.000 0.253 104 K C -1.056 175.395 176.600 -0.247 0.000 0.932 104 K CA -0.561 55.616 56.287 -0.183 0.000 0.799 104 K CB 1.930 34.231 32.500 -0.332 0.000 1.154 104 K HN 0.316 nan 8.250 nan 0.000 0.425 105 L N 4.491 125.609 121.223 -0.175 0.000 2.296 105 L HA 0.440 4.779 4.340 -0.003 0.000 0.286 105 L C -1.081 175.734 176.870 -0.092 0.000 1.023 105 L CA -0.969 53.821 54.840 -0.084 0.000 0.812 105 L CB 0.525 42.612 42.059 0.047 0.000 1.223 105 L HN 0.496 nan 8.230 nan 0.000 0.421 106 Y N 1.654 122.088 120.300 0.224 0.000 2.409 106 Y HA 0.707 5.255 4.550 -0.003 0.000 0.339 106 Y C 0.260 176.322 175.900 0.269 0.000 1.033 106 Y CA -1.156 57.068 58.100 0.206 0.000 1.094 106 Y CB 1.960 40.503 38.460 0.139 0.000 1.210 106 Y HN 0.537 nan 8.280 nan 0.000 0.456 107 A N 3.089 126.157 122.820 0.413 0.000 2.343 107 A HA 0.722 5.040 4.320 -0.003 0.000 0.308 107 A C -1.925 175.872 177.584 0.355 0.000 1.092 107 A CA -0.630 51.625 52.037 0.363 0.000 0.751 107 A CB 0.962 20.138 19.000 0.293 0.000 1.203 107 A HN 0.669 nan 8.150 nan 0.000 0.452 108 L N 3.237 124.708 121.223 0.414 0.000 2.319 108 L HA 0.692 5.030 4.340 -0.003 0.000 0.281 108 L C 0.138 177.210 176.870 0.337 0.000 1.005 108 L CA 0.187 55.256 54.840 0.380 0.000 0.828 108 L CB 1.599 43.946 42.059 0.480 0.000 1.227 108 L HN 0.754 nan 8.230 nan 0.000 0.415 109 S N 3.654 119.466 115.700 0.186 0.000 2.621 109 S HA 0.693 5.161 4.470 -0.003 0.000 0.302 109 S C -1.036 173.434 174.600 -0.216 0.000 1.093 109 S CA -0.611 57.589 58.200 0.001 0.000 1.017 109 S CB 1.646 64.909 63.200 0.106 0.000 1.077 109 S HN 0.562 nan 8.310 nan 0.000 0.517 110 Y N 0.598 120.463 120.300 -0.724 0.000 2.373 110 Y HA 0.561 5.110 4.550 -0.003 0.000 0.336 110 Y C -0.688 175.020 175.900 -0.319 0.000 0.979 110 Y CA -1.194 56.513 58.100 -0.655 0.000 1.080 110 Y CB 1.308 38.961 38.460 -1.345 0.000 1.190 110 Y HN 1.120 nan 8.280 nan 0.000 0.446 111 C N 7.985 126.819 119.300 -0.776 0.000 2.330 111 C HA 0.263 4.721 4.460 -0.003 0.000 0.344 111 C C 1.448 175.815 174.990 -1.038 0.000 1.273 111 C CA -0.247 58.412 59.018 -0.598 0.000 1.879 111 C CB -0.290 27.387 27.740 -0.105 0.000 2.376 111 C HN 1.048 nan 8.230 nan 0.000 0.534 112 N N 4.506 122.786 118.700 -0.700 0.000 2.348 112 N HA -0.190 4.548 4.740 -0.003 0.000 0.185 112 N C 1.015 176.271 175.510 -0.423 0.000 1.019 112 N CA 2.282 55.041 53.050 -0.485 0.000 0.880 112 N CB -0.256 37.979 38.487 -0.419 0.000 0.965 112 N HN 0.935 nan 8.380 nan 0.000 0.437 113 I N -4.958 115.271 120.570 -0.569 0.000 4.240 113 I HA 0.311 4.479 4.170 -0.003 0.000 0.331 113 I C 0.130 175.785 176.117 -0.769 0.000 1.381 113 I CA -0.405 60.503 61.300 -0.653 0.000 1.136 113 I CB 0.018 37.505 38.000 -0.854 0.000 1.137 113 I HN -0.127 nan 8.210 nan 0.000 0.411 114 H N 1.483 120.318 119.070 -0.392 0.000 2.662 114 H HA 0.531 5.086 4.556 -0.003 0.000 0.268 114 H C 1.228 176.447 175.328 -0.182 0.000 1.152 114 H CA 0.113 55.925 56.048 -0.394 0.000 1.072 114 H CB 0.768 30.166 29.762 -0.607 0.000 1.660 114 H HN 0.500 nan 8.280 nan 0.000 0.584 115 G N 1.169 109.878 108.800 -0.151 0.000 2.575 115 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.267 115 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.267 115 G C -0.342 174.574 174.900 0.028 0.000 1.264 115 G CA -0.402 44.680 45.100 -0.030 0.000 0.935 115 G HN 0.199 nan 8.290 nan 0.000 0.568 116 L N -0.651 120.582 121.223 0.016 0.000 2.350 116 L HA 0.642 4.980 4.340 -0.003 0.000 0.275 116 L C -0.292 176.377 176.870 -0.335 0.000 1.099 116 L CA -0.352 54.488 54.840 0.001 0.000 0.808 116 L CB 1.038 43.124 42.059 0.045 0.000 1.149 116 L HN 0.558 nan 8.230 nan 0.000 0.442 117 W N 1.723 123.022 121.300 -0.001 0.000 3.022 117 W HA 0.502 5.160 4.660 -0.002 0.000 0.335 117 W C -0.364 176.191 176.519 0.059 0.000 1.133 117 W CA -0.517 56.843 57.345 0.024 0.000 1.219 117 W CB 1.585 31.064 29.460 0.031 0.000 1.409 117 W HN 0.433 nan 8.180 nan 0.000 0.507 118 E N 1.572 121.914 120.200 0.237 0.000 2.410 118 E HA 0.781 5.129 4.350 -0.003 0.000 0.269 118 E C -1.341 175.389 176.600 0.216 0.000 0.937 118 E CA -1.005 55.511 56.400 0.194 0.000 0.793 118 E CB 2.615 32.364 29.700 0.081 0.000 1.314 118 E HN 0.262 nan 8.360 nan 0.000 0.447 119 N N -0.269 118.563 118.700 0.220 0.000 3.127 119 N HA 0.213 4.952 4.740 -0.003 0.000 0.239 119 N C -2.172 173.501 175.510 0.273 0.000 1.407 119 N CA -0.403 52.779 53.050 0.220 0.000 0.891 119 N CB 2.020 40.634 38.487 0.211 0.000 1.447 119 N HN 0.762 nan 8.380 nan 0.000 0.507 120 E N -0.100 120.252 120.200 0.254 0.000 2.413 120 E HA 0.715 5.063 4.350 -0.003 0.000 0.277 120 E C -1.755 174.958 176.600 0.188 0.000 0.958 120 E CA -0.847 55.723 56.400 0.284 0.000 0.779 120 E CB 2.231 32.176 29.700 0.409 0.000 1.278 120 E HN 0.232 nan 8.360 nan 0.000 0.456 121 V N 0.958 120.957 119.914 0.141 0.000 3.048 121 V HA 0.256 4.374 4.120 -0.003 0.000 0.303 121 V C -1.497 174.646 176.094 0.083 0.000 1.214 121 V CA -0.636 61.746 62.300 0.136 0.000 0.984 121 V CB 2.252 34.191 31.823 0.194 0.000 1.054 121 V HN 0.744 nan 8.190 nan 0.000 0.430 122 Q N 3.168 123.026 119.800 0.097 0.000 2.304 122 Q HA 0.313 4.651 4.340 -0.003 0.000 0.260 122 Q C -0.660 175.355 176.000 0.025 0.000 0.965 122 Q CA -0.328 55.509 55.803 0.057 0.000 0.898 122 Q CB 1.569 30.350 28.738 0.071 0.000 1.196 122 Q HN 0.605 nan 8.270 nan 0.000 0.402 123 L N 4.006 125.187 121.223 -0.071 0.000 2.315 123 L HA 0.216 4.554 4.340 -0.003 0.000 0.278 123 L C 0.159 176.986 176.870 -0.072 0.000 1.088 123 L CA 0.289 54.958 54.840 -0.284 0.000 0.899 123 L CB 0.234 42.130 42.059 -0.270 0.000 1.277 123 L HN 0.485 nan 8.230 nan 0.000 0.431 124 E N 0.000 120.233 120.200 0.056 0.000 2.725 124 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 124 E CA 0.000 56.457 56.400 0.096 0.000 0.976 124 E CB 0.000 29.784 29.700 0.140 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440