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 2pg1_1_G DATA FIRST_RESID 8 DATA SEQUENCE SQFIVDDVSK TIKEAIETTI GGNAYQHDKV NNWTGQVVEN CLTVLTKEQK DATA SEQUENCE PYKYIVTAXI XQKNGAGLHT ASSCYWNNDT DGSCTVRWEN KTXYCIVSVF DATA SEQUENCE GLAV 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.746 174.600 0.243 0.000 1.055 8 S CA 0.000 58.289 58.200 0.148 0.000 1.107 8 S CB 0.000 63.254 63.200 0.091 0.000 0.593 9 Q N -0.595 119.365 119.800 0.268 0.000 2.647 9 Q HA 0.636 4.977 4.340 0.001 0.000 0.283 9 Q C -1.458 174.533 176.000 -0.015 0.000 0.943 9 Q CA -0.824 55.142 55.803 0.273 0.000 0.813 9 Q CB 1.000 29.829 28.738 0.152 0.000 1.477 9 Q HN 0.628 nan 8.270 nan 0.000 0.393 10 F N 2.326 122.104 119.950 -0.288 0.000 2.494 10 F HA 0.413 4.941 4.527 0.001 0.000 0.369 10 F C -0.734 174.974 175.800 -0.154 0.000 1.098 10 F CA -0.252 57.533 58.000 -0.359 0.000 1.154 10 F CB 0.416 39.196 39.000 -0.367 0.000 1.103 10 F HN 0.446 nan 8.300 nan 0.000 0.549 11 I N 8.091 128.301 120.570 -0.600 0.000 2.310 11 I HA 0.067 4.238 4.170 0.001 0.000 0.287 11 I C 0.950 176.734 176.117 -0.554 0.000 1.073 11 I CA -0.425 60.633 61.300 -0.403 0.000 1.216 11 I CB 1.097 38.943 38.000 -0.256 0.000 1.415 11 I HN 0.513 nan 8.210 nan 0.000 0.480 12 V N 4.934 124.631 119.914 -0.363 0.000 2.277 12 V HA -0.336 3.785 4.120 0.001 0.000 0.253 12 V C 1.906 177.893 176.094 -0.177 0.000 1.067 12 V CA 2.178 64.355 62.300 -0.205 0.000 1.047 12 V CB -0.496 31.348 31.823 0.036 0.000 0.649 12 V HN 0.753 nan 8.190 nan 0.000 0.447 13 D N -0.309 120.008 120.400 -0.138 0.000 2.117 13 D HA -0.165 4.475 4.640 0.001 0.000 0.197 13 D C 1.832 178.055 176.300 -0.128 0.000 0.987 13 D CA 1.609 55.548 54.000 -0.102 0.000 0.829 13 D CB -0.224 40.531 40.800 -0.075 0.000 0.961 13 D HN 0.494 nan 8.370 nan 0.000 0.460 14 D N 0.753 121.045 120.400 -0.180 0.000 2.077 14 D HA -0.102 4.538 4.640 0.001 0.000 0.196 14 D C 2.471 178.651 176.300 -0.200 0.000 0.986 14 D CA 0.517 54.410 54.000 -0.178 0.000 0.829 14 D CB -0.514 40.163 40.800 -0.204 0.000 0.983 14 D HN 0.054 nan 8.370 nan 0.000 0.453 15 V N 1.014 120.749 119.914 -0.298 0.000 2.380 15 V HA -0.248 3.872 4.120 0.001 0.000 0.251 15 V C 2.568 178.574 176.094 -0.147 0.000 1.063 15 V CA 1.984 64.123 62.300 -0.269 0.000 1.055 15 V CB -0.759 30.831 31.823 -0.387 0.000 0.657 15 V HN 0.183 nan 8.190 nan 0.000 0.455 16 S N -0.628 115.003 115.700 -0.116 0.000 2.402 16 S HA -0.228 4.243 4.470 0.001 0.000 0.229 16 S C 2.046 176.615 174.600 -0.052 0.000 1.021 16 S CA 1.763 59.928 58.200 -0.058 0.000 0.974 16 S CB -0.189 62.989 63.200 -0.037 0.000 0.800 16 S HN 0.500 nan 8.310 nan 0.000 0.484 17 K N 0.997 121.354 120.400 -0.070 0.000 2.025 17 K HA 0.037 4.357 4.320 0.001 0.000 0.207 17 K C 2.106 178.668 176.600 -0.063 0.000 1.049 17 K CA 2.033 58.286 56.287 -0.057 0.000 0.933 17 K CB -1.146 31.316 32.500 -0.064 0.000 0.714 17 K HN 0.384 nan 8.250 nan 0.000 0.438 18 T N 1.209 115.711 114.554 -0.088 0.000 2.720 18 T HA -0.105 4.245 4.350 0.001 0.000 0.268 18 T C 1.846 176.497 174.700 -0.082 0.000 1.037 18 T CA 1.655 63.700 62.100 -0.092 0.000 1.144 18 T CB -0.243 68.551 68.868 -0.123 0.000 0.864 18 T HN 0.138 nan 8.240 nan 0.000 0.444 19 I N 0.763 121.288 120.570 -0.075 0.000 2.133 19 I HA -0.167 4.003 4.170 0.001 0.000 0.238 19 I C 2.578 178.655 176.117 -0.067 0.000 1.074 19 I CA 1.349 62.610 61.300 -0.066 0.000 1.342 19 I CB -0.361 37.612 38.000 -0.045 0.000 1.053 19 I HN 0.166 nan 8.210 nan 0.000 0.404 20 K N 0.684 121.066 120.400 -0.031 0.000 2.074 20 K HA -0.248 4.072 4.320 0.001 0.000 0.209 20 K C 2.037 178.610 176.600 -0.046 0.000 1.048 20 K CA 1.727 58.014 56.287 -0.000 0.000 0.926 20 K CB -0.259 32.271 32.500 0.050 0.000 0.713 20 K HN 0.365 nan 8.250 nan 0.000 0.444 21 E N 0.461 120.630 120.200 -0.051 0.000 2.012 21 E HA -0.239 4.111 4.350 0.001 0.000 0.197 21 E C 2.146 178.686 176.600 -0.100 0.000 1.007 21 E CA 1.270 57.633 56.400 -0.061 0.000 0.816 21 E CB -0.190 29.476 29.700 -0.057 0.000 0.762 21 E HN 0.357 nan 8.360 nan 0.000 0.451 22 A N 1.464 124.220 122.820 -0.106 0.000 1.903 22 A HA -0.249 4.071 4.320 0.001 0.000 0.219 22 A C 2.132 179.596 177.584 -0.200 0.000 1.191 22 A CA 1.714 53.676 52.037 -0.125 0.000 0.638 22 A CB -0.772 18.166 19.000 -0.103 0.000 0.823 22 A HN 0.225 nan 8.150 nan 0.000 0.451 23 I N -0.544 119.869 120.570 -0.262 0.000 2.127 23 I HA -0.224 3.947 4.170 0.001 0.000 0.241 23 I C 2.455 178.243 176.117 -0.549 0.000 1.075 23 I CA 2.081 63.091 61.300 -0.483 0.000 1.334 23 I CB -1.593 35.993 38.000 -0.690 0.000 1.040 23 I HN 0.376 nan 8.210 nan 0.000 0.405 24 E N 0.994 120.984 120.200 -0.350 0.000 2.085 24 E HA -0.172 4.178 4.350 0.001 0.000 0.194 24 E C 2.157 178.638 176.600 -0.199 0.000 0.994 24 E CA 2.003 58.283 56.400 -0.200 0.000 0.801 24 E CB -0.199 29.481 29.700 -0.034 0.000 0.743 24 E HN 0.405 nan 8.360 nan 0.000 0.453 25 T N -0.329 114.118 114.554 -0.179 0.000 2.614 25 T HA -0.159 4.191 4.350 0.001 0.000 0.263 25 T C 1.839 176.410 174.700 -0.216 0.000 1.055 25 T CA 2.277 64.286 62.100 -0.151 0.000 1.162 25 T CB -0.856 67.944 68.868 -0.113 0.000 0.863 25 T HN 0.290 nan 8.240 nan 0.000 0.414 26 T N 2.880 117.276 114.554 -0.264 0.000 2.607 26 T HA -0.088 4.263 4.350 0.001 0.000 0.267 26 T C 2.025 176.296 174.700 -0.715 0.000 1.049 26 T CA 1.824 63.709 62.100 -0.358 0.000 1.162 26 T CB -0.455 68.245 68.868 -0.280 0.000 0.863 26 T HN 0.678 nan 8.240 nan 0.000 0.424 27 I N -0.977 119.135 120.570 -0.762 0.000 4.139 27 I HA 0.457 4.628 4.170 0.001 0.000 0.335 27 I C 1.196 176.983 176.117 -0.549 0.000 1.327 27 I CA -0.583 60.147 61.300 -0.950 0.000 1.112 27 I CB -0.384 37.064 38.000 -0.920 0.000 1.058 27 I HN 0.081 nan 8.210 nan 0.000 0.396 28 G N 2.099 110.663 108.800 -0.393 0.000 2.195 28 G HA2 0.299 4.260 3.960 0.001 0.000 0.264 28 G HA3 0.299 4.260 3.960 0.001 0.000 0.264 28 G C 0.953 175.827 174.900 -0.044 0.000 1.148 28 G CA 0.558 45.607 45.100 -0.084 0.000 1.023 28 G HN 0.947 nan 8.290 nan 0.000 0.429 29 G N 1.698 110.532 108.800 0.058 0.000 2.401 29 G HA2 -0.194 3.766 3.960 0.001 0.000 0.283 29 G HA3 -0.194 3.766 3.960 0.001 0.000 0.283 29 G C -0.074 174.818 174.900 -0.014 0.000 1.117 29 G CA 0.174 45.289 45.100 0.026 0.000 1.051 29 G HN 1.052 nan 8.290 nan 0.000 0.510 30 N N -0.943 117.749 118.700 -0.014 0.000 3.039 30 N HA 0.847 5.587 4.740 0.001 0.000 0.257 30 N C -0.342 175.221 175.510 0.088 0.000 1.497 30 N CA -0.301 52.748 53.050 -0.002 0.000 0.861 30 N CB 1.370 39.745 38.487 -0.187 0.000 1.479 30 N HN 0.898 nan 8.380 nan 0.000 0.547 31 A N 0.081 123.013 122.820 0.185 0.000 2.401 31 A HA 0.498 4.818 4.320 0.001 0.000 0.310 31 A C -1.521 176.270 177.584 0.345 0.000 1.075 31 A CA -0.445 51.725 52.037 0.223 0.000 0.746 31 A CB 0.426 19.525 19.000 0.164 0.000 1.277 31 A HN 0.682 nan 8.150 nan 0.000 0.425 32 Y N 1.178 121.624 120.300 0.245 0.000 2.895 32 Y HA 0.201 4.751 4.550 -0.000 0.000 0.334 32 Y C 0.185 176.205 175.900 0.200 0.000 1.261 32 Y CA 1.501 59.765 58.100 0.272 0.000 1.560 32 Y CB 0.228 38.790 38.460 0.171 0.000 1.253 32 Y HN 0.622 nan 8.280 nan 0.000 0.582 33 Q N 5.600 124.977 119.800 -0.705 0.000 2.526 33 Q HA 0.042 4.382 4.340 0.001 0.000 0.238 33 Q C 0.462 176.014 176.000 -0.746 0.000 0.866 33 Q CA -0.438 55.020 55.803 -0.575 0.000 0.801 33 Q CB 0.713 29.286 28.738 -0.275 0.000 1.380 33 Q HN 0.973 nan 8.270 nan 0.000 0.446 34 H N 2.460 121.055 119.070 -0.791 0.000 2.472 34 H HA -0.267 4.289 4.556 -0.000 0.000 0.296 34 H C 0.227 175.335 175.328 -0.367 0.000 1.120 34 H CA 2.215 58.000 56.048 -0.438 0.000 1.250 34 H CB 0.712 30.395 29.762 -0.131 0.000 1.366 34 H HN 0.673 nan 8.280 nan 0.000 0.524 35 D N 0.661 120.837 120.400 -0.374 0.000 2.120 35 D HA -0.178 4.462 4.640 0.001 0.000 0.191 35 D C 1.896 177.890 176.300 -0.511 0.000 0.994 35 D CA 1.665 55.428 54.000 -0.394 0.000 0.838 35 D CB -0.150 40.474 40.800 -0.292 0.000 0.976 35 D HN 0.315 nan 8.370 nan 0.000 0.447 36 K N 0.258 120.208 120.400 -0.750 0.000 2.418 36 K HA 0.108 4.429 4.320 0.001 0.000 0.195 36 K C 1.857 177.624 176.600 -1.390 0.000 1.035 36 K CA 0.000 55.606 56.287 -1.135 0.000 1.003 36 K CB -0.070 31.529 32.500 -1.501 0.000 0.793 36 K HN -0.000 nan 8.250 nan 0.000 0.494 37 V N 2.279 121.611 119.914 -0.971 0.000 2.252 37 V HA -0.368 3.752 4.120 0.001 0.000 0.249 37 V C 1.775 177.790 176.094 -0.132 0.000 1.056 37 V CA 1.982 64.057 62.300 -0.376 0.000 1.022 37 V CB -0.508 31.266 31.823 -0.083 0.000 0.641 37 V HN 0.461 nan 8.190 nan 0.000 0.445 38 N N 0.479 119.090 118.700 -0.147 0.000 2.094 38 N HA -0.241 4.499 4.740 0.001 0.000 0.191 38 N C 1.762 177.241 175.510 -0.053 0.000 1.023 38 N CA 1.964 54.977 53.050 -0.061 0.000 0.857 38 N CB -0.454 37.978 38.487 -0.092 0.000 1.013 38 N HN 0.528 nan 8.380 nan 0.000 0.426 39 N N 0.128 118.744 118.700 -0.140 0.000 2.270 39 N HA -0.093 4.648 4.740 0.001 0.000 0.181 39 N C 1.488 177.049 175.510 0.085 0.000 1.016 39 N CA 0.771 53.784 53.050 -0.063 0.000 0.870 39 N CB 0.007 38.423 38.487 -0.118 0.000 0.979 39 N HN 0.250 nan 8.380 nan 0.000 0.431 40 W N 1.038 122.321 121.300 -0.027 0.000 2.381 40 W HA -0.069 4.591 4.660 0.001 0.000 0.321 40 W C 2.615 179.117 176.519 -0.029 0.000 1.196 40 W CA 1.974 59.297 57.345 -0.036 0.000 1.304 40 W CB -1.692 27.744 29.460 -0.040 0.000 1.166 40 W HN 0.185 nan 8.180 nan 0.000 0.473 41 T N -1.827 112.877 114.554 0.249 0.000 2.737 41 T HA -0.162 4.189 4.350 0.001 0.000 0.269 41 T C 2.031 176.790 174.700 0.098 0.000 1.040 41 T CA 2.004 64.191 62.100 0.144 0.000 1.142 41 T CB -1.134 67.814 68.868 0.133 0.000 0.861 41 T HN 0.121 nan 8.240 nan 0.000 0.456 42 G N 0.786 109.640 108.800 0.090 0.000 2.404 42 G HA2 -0.157 3.804 3.960 0.001 0.000 0.215 42 G HA3 -0.157 3.804 3.960 0.001 0.000 0.215 42 G C 1.656 176.591 174.900 0.057 0.000 1.174 42 G CA 0.666 45.803 45.100 0.063 0.000 0.780 42 G HN 0.592 nan 8.290 nan 0.000 0.537 43 Q N -0.229 119.614 119.800 0.072 0.000 2.124 43 Q HA -0.060 4.280 4.340 0.001 0.000 0.202 43 Q C 2.861 178.875 176.000 0.024 0.000 0.977 43 Q CA 1.198 57.032 55.803 0.052 0.000 0.850 43 Q CB -0.170 28.613 28.738 0.074 0.000 0.901 43 Q HN 0.398 nan 8.270 nan 0.000 0.429 44 V N 0.693 120.620 119.914 0.021 0.000 2.287 44 V HA -0.260 3.860 4.120 0.001 0.000 0.248 44 V C 2.400 178.490 176.094 -0.006 0.000 1.053 44 V CA 1.923 64.213 62.300 -0.017 0.000 1.027 44 V CB -0.973 30.834 31.823 -0.027 0.000 0.646 44 V HN 0.410 nan 8.190 nan 0.000 0.447 45 V N -1.736 118.190 119.914 0.020 0.000 2.358 45 V HA -0.153 3.967 4.120 0.001 0.000 0.246 45 V C 2.369 178.476 176.094 0.023 0.000 1.047 45 V CA 1.849 64.166 62.300 0.029 0.000 1.035 45 V CB -0.833 31.022 31.823 0.052 0.000 0.658 45 V HN 0.467 nan 8.190 nan 0.000 0.452 46 E N 1.214 121.429 120.200 0.025 0.000 2.110 46 E HA -0.177 4.174 4.350 0.001 0.000 0.193 46 E C 2.175 178.778 176.600 0.006 0.000 0.988 46 E CA 1.574 57.987 56.400 0.022 0.000 0.804 46 E CB -0.495 29.220 29.700 0.025 0.000 0.745 46 E HN 0.694 nan 8.360 nan 0.000 0.458 47 N N 0.666 119.362 118.700 -0.007 0.000 2.039 47 N HA -0.124 4.616 4.740 0.001 0.000 0.193 47 N C 2.111 177.598 175.510 -0.039 0.000 1.044 47 N CA 1.184 54.219 53.050 -0.024 0.000 0.847 47 N CB -0.906 37.560 38.487 -0.036 0.000 1.030 47 N HN 0.165 nan 8.380 nan 0.000 0.422 48 C N 1.262 120.534 119.300 -0.047 0.000 2.376 48 C HA -0.099 4.362 4.460 0.001 0.000 0.275 48 C C 2.906 177.844 174.990 -0.086 0.000 1.200 48 C CA 0.411 59.384 59.018 -0.074 0.000 1.756 48 C CB -1.381 26.319 27.740 -0.066 0.000 2.050 48 C HN 0.427 nan 8.230 nan 0.000 0.460 49 L N 0.090 121.289 121.223 -0.040 0.000 2.042 49 L HA -0.210 4.130 4.340 0.001 0.000 0.210 49 L C 2.731 179.595 176.870 -0.011 0.000 1.076 49 L CA 1.953 56.785 54.840 -0.012 0.000 0.749 49 L CB -0.976 41.109 42.059 0.043 0.000 0.893 49 L HN 0.437 nan 8.230 nan 0.000 0.432 50 T N -0.748 113.800 114.554 -0.010 0.000 2.652 50 T HA -0.183 4.167 4.350 0.001 0.000 0.267 50 T C 1.927 176.615 174.700 -0.020 0.000 1.039 50 T CA 1.616 63.714 62.100 -0.004 0.000 1.153 50 T CB -0.230 68.634 68.868 -0.006 0.000 0.863 50 T HN 0.079 nan 8.240 nan 0.000 0.428 51 V N 1.417 121.301 119.914 -0.050 0.000 2.307 51 V HA -0.110 4.011 4.120 0.001 0.000 0.245 51 V C 2.530 178.567 176.094 -0.094 0.000 1.045 51 V CA 1.460 63.719 62.300 -0.067 0.000 1.024 51 V CB -0.752 31.019 31.823 -0.087 0.000 0.651 51 V HN 0.414 nan 8.190 nan 0.000 0.449 52 L N 0.599 121.717 121.223 -0.175 0.000 2.012 52 L HA -0.226 4.115 4.340 0.001 0.000 0.210 52 L C 2.851 179.684 176.870 -0.061 0.000 1.073 52 L CA 2.355 57.002 54.840 -0.323 0.000 0.748 52 L CB -1.207 40.368 42.059 -0.806 0.000 0.891 52 L HN 0.604 nan 8.230 nan 0.000 0.431 53 T N -2.634 111.953 114.554 0.054 0.000 2.821 53 T HA -0.254 4.096 4.350 0.001 0.000 0.267 53 T C 1.828 176.594 174.700 0.110 0.000 1.046 53 T CA 1.234 63.440 62.100 0.177 0.000 1.139 53 T CB -0.313 68.645 68.868 0.150 0.000 0.871 53 T HN 0.237 nan 8.240 nan 0.000 0.454 54 K N 1.680 122.112 120.400 0.052 0.000 2.160 54 K HA -0.186 4.134 4.320 0.001 0.000 0.206 54 K C 1.900 178.525 176.600 0.041 0.000 1.047 54 K CA 1.651 57.959 56.287 0.036 0.000 0.930 54 K CB -0.237 32.270 32.500 0.011 0.000 0.720 54 K HN 0.597 nan 8.250 nan 0.000 0.450 55 E N 0.724 120.952 120.200 0.046 0.000 2.515 55 E HA -0.129 4.221 4.350 0.001 0.000 0.201 55 E C -0.071 176.575 176.600 0.077 0.000 1.071 55 E CA 0.122 56.551 56.400 0.048 0.000 0.880 55 E CB 0.059 29.781 29.700 0.036 0.000 0.828 55 E HN 0.253 nan 8.360 nan 0.000 0.540 56 Q N -0.096 119.759 119.800 0.093 0.000 2.450 56 Q HA -0.212 4.129 4.340 0.001 0.000 0.255 56 Q C -0.429 175.637 176.000 0.110 0.000 1.003 56 Q CA 1.245 57.103 55.803 0.090 0.000 1.097 56 Q CB -1.824 26.948 28.738 0.058 0.000 1.544 56 Q HN 0.447 nan 8.270 nan 0.000 0.531 57 K N 1.392 121.892 120.400 0.166 0.000 2.219 57 K HA 0.157 4.478 4.320 0.001 0.000 0.258 57 K C -1.542 175.171 176.600 0.188 0.000 1.008 57 K CA -1.091 55.321 56.287 0.209 0.000 0.928 57 K CB 0.382 33.067 32.500 0.308 0.000 0.983 57 K HN -0.075 nan 8.250 nan 0.000 0.484 58 P HA 0.055 nan 4.420 nan 0.000 0.218 58 P C -1.441 175.727 177.300 -0.220 0.000 1.793 58 P CA 0.263 63.336 63.100 -0.045 0.000 0.941 58 P CB -0.083 31.549 31.700 -0.113 0.000 1.919 59 Y N -0.258 119.939 120.300 -0.172 0.000 2.545 59 Y HA 0.424 4.974 4.550 0.000 0.000 0.348 59 Y C 0.772 176.359 175.900 -0.522 0.000 1.002 59 Y CA -0.890 56.990 58.100 -0.366 0.000 1.039 59 Y CB 2.396 40.534 38.460 -0.538 0.000 1.271 59 Y HN -0.197 nan 8.280 nan 0.000 0.467 60 K N 1.674 121.931 120.400 -0.239 0.000 2.138 60 K HA 0.519 4.839 4.320 0.001 0.000 0.263 60 K C -1.770 174.693 176.600 -0.229 0.000 0.965 60 K CA -0.721 55.465 56.287 -0.168 0.000 0.868 60 K CB 1.227 33.707 32.500 -0.033 0.000 1.083 60 K HN 0.462 nan 8.250 nan 0.000 0.443 61 Y N 1.203 121.613 120.300 0.183 0.000 2.499 61 Y HA 0.513 5.063 4.550 0.000 0.000 0.347 61 Y C -0.120 175.893 175.900 0.188 0.000 0.987 61 Y CA -0.954 57.265 58.100 0.197 0.000 1.044 61 Y CB 1.483 40.043 38.460 0.167 0.000 1.245 61 Y HN 0.301 nan 8.280 nan 0.000 0.461 62 I N 2.836 123.664 120.570 0.429 0.000 2.499 62 I HA 0.533 4.703 4.170 0.001 0.000 0.288 62 I C -1.333 175.005 176.117 0.369 0.000 1.048 62 I CA -0.953 60.558 61.300 0.352 0.000 1.062 62 I CB 1.919 40.120 38.000 0.335 0.000 1.238 62 I HN 0.218 nan 8.210 nan 0.000 0.426 63 V N 4.155 124.219 119.914 0.249 0.000 2.588 63 V HA 0.650 4.770 4.120 0.001 0.000 0.304 63 V C -0.141 176.050 176.094 0.162 0.000 1.042 63 V CA -0.454 61.953 62.300 0.178 0.000 0.877 63 V CB 2.151 34.036 31.823 0.104 0.000 0.996 63 V HN 0.863 nan 8.190 nan 0.000 0.425 64 T N 1.565 116.212 114.554 0.155 0.000 2.909 64 T HA 0.944 5.294 4.350 0.001 0.000 0.299 64 T C -0.567 174.192 174.700 0.098 0.000 1.073 64 T CA -0.129 62.052 62.100 0.135 0.000 0.999 64 T CB 2.212 71.183 68.868 0.173 0.000 1.098 64 T HN 1.270 nan 8.240 nan 0.000 0.477 70 K N 2.484 122.812 120.400 -0.120 0.000 2.491 70 K HA -0.012 4.308 4.320 0.001 0.000 0.279 70 K C 0.066 176.614 176.600 -0.087 0.000 1.026 70 K CA 1.130 57.340 56.287 -0.128 0.000 1.070 70 K CB 0.275 32.629 32.500 -0.243 0.000 0.887 70 K HN 0.657 nan 8.250 nan 0.000 0.481 71 N N 2.032 120.710 118.700 -0.037 0.000 2.066 71 N HA 0.098 4.839 4.740 0.001 0.000 0.223 71 N C -0.335 175.176 175.510 0.002 0.000 1.403 71 N CA 0.648 53.681 53.050 -0.028 0.000 0.766 71 N CB 0.679 39.137 38.487 -0.048 0.000 1.207 71 N HN 0.718 nan 8.380 nan 0.000 0.545 72 G N 0.098 108.914 108.800 0.028 0.000 2.160 72 G HA2 -0.044 3.916 3.960 0.001 0.000 0.244 72 G HA3 -0.044 3.916 3.960 0.001 0.000 0.244 72 G C 0.107 175.035 174.900 0.047 0.000 1.022 72 G CA 0.289 45.414 45.100 0.041 0.000 0.741 72 G HN 0.725 nan 8.290 nan 0.000 0.508 73 A N -0.300 122.555 122.820 0.058 0.000 2.312 73 A HA 0.884 5.204 4.320 0.001 0.000 0.328 73 A C 0.876 178.487 177.584 0.045 0.000 1.158 73 A CA 0.361 52.426 52.037 0.046 0.000 0.821 73 A CB 1.148 20.168 19.000 0.033 0.000 1.170 73 A HN 1.738 nan 8.150 nan 0.000 0.490 74 G N -0.022 108.809 108.800 0.052 0.000 2.403 74 G HA2 0.496 4.457 3.960 0.001 0.000 0.259 74 G HA3 0.496 4.457 3.960 0.001 0.000 0.259 74 G C -0.828 174.064 174.900 -0.012 0.000 1.244 74 G CA -0.035 45.089 45.100 0.040 0.000 0.849 74 G HN 0.854 nan 8.290 nan 0.000 0.532 75 L N 2.454 123.501 121.223 -0.294 0.000 2.408 75 L HA 0.592 4.932 4.340 0.001 0.000 0.268 75 L C -0.845 175.678 176.870 -0.578 0.000 0.986 75 L CA -0.757 53.934 54.840 -0.247 0.000 0.820 75 L CB 1.818 43.734 42.059 -0.238 0.000 1.303 75 L HN 0.661 nan 8.230 nan 0.000 0.411 76 H N 2.667 121.704 119.070 -0.055 0.000 2.856 76 H HA 0.639 5.195 4.556 0.000 0.000 0.355 76 H C -1.031 174.279 175.328 -0.029 0.000 1.079 76 H CA -0.591 55.430 56.048 -0.044 0.000 1.240 76 H CB 2.097 31.840 29.762 -0.031 0.000 1.701 76 H HN 0.664 nan 8.280 nan 0.000 0.527 77 T N -0.107 114.483 114.554 0.060 0.000 2.906 77 T HA 0.857 5.208 4.350 0.001 0.000 0.295 77 T C -0.644 174.083 174.700 0.045 0.000 1.075 77 T CA -0.991 61.137 62.100 0.047 0.000 1.005 77 T CB 2.494 71.379 68.868 0.028 0.000 1.136 77 T HN 0.772 nan 8.240 nan 0.000 0.498 78 A N 1.202 124.046 122.820 0.040 0.000 2.547 78 A HA 0.881 5.201 4.320 0.001 0.000 0.297 78 A C -0.498 177.104 177.584 0.029 0.000 1.056 78 A CA -0.612 51.444 52.037 0.031 0.000 0.688 78 A CB 1.399 20.410 19.000 0.020 0.000 1.282 78 A HN 1.947 nan 8.150 nan 0.000 0.400 79 S N 0.257 115.975 115.700 0.031 0.000 2.533 79 S HA 0.887 5.358 4.470 0.001 0.000 0.271 79 S C -0.631 173.958 174.600 -0.020 0.000 1.143 79 S CA -0.201 58.011 58.200 0.020 0.000 0.891 79 S CB 1.576 64.848 63.200 0.120 0.000 1.105 79 S HN 1.817 nan 8.310 nan 0.000 0.468 80 S N 0.034 115.673 115.700 -0.102 0.000 2.671 80 S HA 0.892 5.362 4.470 0.001 0.000 0.277 80 S C -1.306 173.098 174.600 -0.325 0.000 1.165 80 S CA -0.502 57.595 58.200 -0.172 0.000 0.822 80 S CB 0.987 64.117 63.200 -0.116 0.000 1.150 80 S HN 1.181 nan 8.310 nan 0.000 0.479 81 C N 1.183 120.199 119.300 -0.473 0.000 3.171 81 C HA 0.672 5.132 4.460 0.001 0.000 0.308 81 C C -1.745 172.982 174.990 -0.437 0.000 1.334 81 C CA -0.837 57.790 59.018 -0.653 0.000 1.473 81 C CB 1.184 28.041 27.740 -1.472 0.000 1.866 81 C HN 0.880 nan 8.230 nan 0.000 0.465 82 Y N 2.843 122.916 120.300 -0.378 0.000 2.526 82 Y HA 0.652 5.202 4.550 0.001 0.000 0.328 82 Y C -0.841 175.082 175.900 0.039 0.000 0.995 82 Y CA -0.434 57.582 58.100 -0.139 0.000 1.304 82 Y CB 0.303 38.716 38.460 -0.077 0.000 1.096 82 Y HN 0.931 nan 8.280 nan 0.000 0.499 83 W N 2.951 124.049 121.300 -0.337 0.000 3.121 83 W HA 0.425 5.086 4.660 0.002 0.000 0.415 83 W C -1.575 174.782 176.519 -0.269 0.000 1.059 83 W CA -1.523 55.663 57.345 -0.265 0.000 1.185 83 W CB 0.208 29.602 29.460 -0.111 0.000 1.478 83 W HN 0.279 nan 8.180 nan 0.000 0.615 84 N N 2.273 120.951 118.700 -0.038 0.000 2.521 84 N HA 0.066 4.807 4.740 0.001 0.000 0.236 84 N C 0.329 175.627 175.510 -0.354 0.000 1.067 84 N CA 0.065 53.010 53.050 -0.174 0.000 0.939 84 N CB -0.058 38.320 38.487 -0.182 0.000 1.201 84 N HN 0.397 nan 8.380 nan 0.000 0.511 85 N N 1.668 120.294 118.700 -0.124 0.000 2.635 85 N HA -0.146 4.595 4.740 0.001 0.000 0.191 85 N C 0.587 176.015 175.510 -0.136 0.000 1.155 85 N CA 0.579 53.574 53.050 -0.091 0.000 0.927 85 N CB 0.343 38.899 38.487 0.116 0.000 0.976 85 N HN 0.662 nan 8.380 nan 0.000 0.448 86 D N -0.600 119.710 120.400 -0.152 0.000 2.379 86 D HA 0.003 4.643 4.640 0.001 0.000 0.218 86 D C 1.170 177.404 176.300 -0.110 0.000 1.006 86 D CA 0.896 54.836 54.000 -0.099 0.000 0.893 86 D CB 0.593 41.355 40.800 -0.063 0.000 1.019 86 D HN 0.268 nan 8.370 nan 0.000 0.503 87 T N -2.571 111.883 114.554 -0.167 0.000 2.975 87 T HA 0.180 4.530 4.350 0.001 0.000 0.257 87 T C 0.404 175.040 174.700 -0.106 0.000 1.003 87 T CA -0.473 61.570 62.100 -0.096 0.000 0.932 87 T CB 0.823 69.624 68.868 -0.112 0.000 1.087 87 T HN -0.167 nan 8.240 nan 0.000 0.512 88 D N 0.886 121.017 120.400 -0.449 0.000 2.332 88 D HA 0.694 5.334 4.640 0.001 0.000 0.252 88 D C 0.203 175.903 176.300 -0.999 0.000 1.050 88 D CA -0.191 53.362 54.000 -0.745 0.000 0.970 88 D CB 1.742 41.800 40.800 -1.237 0.000 1.141 88 D HN 0.459 nan 8.370 nan 0.000 0.485 89 G N -1.111 107.006 108.800 -1.139 0.000 2.600 89 G HA2 0.595 4.555 3.960 0.001 0.000 0.293 89 G HA3 0.595 4.555 3.960 0.001 0.000 0.293 89 G C -1.501 172.773 174.900 -1.043 0.000 1.408 89 G CA -0.628 43.855 45.100 -1.028 0.000 0.782 89 G HN 0.610 nan 8.290 nan 0.000 0.482 90 S N -2.617 112.763 115.700 -0.534 0.000 2.567 90 S HA 0.685 5.155 4.470 0.001 0.000 0.270 90 S C -1.452 173.206 174.600 0.095 0.000 1.152 90 S CA -0.626 57.444 58.200 -0.217 0.000 0.835 90 S CB 1.445 64.659 63.200 0.023 0.000 1.115 90 S HN 1.994 nan 8.310 nan 0.000 0.459 91 C N 1.753 121.069 119.300 0.027 0.000 2.642 91 C HA 0.800 5.261 4.460 0.001 0.000 0.344 91 C C -0.793 174.159 174.990 -0.063 0.000 1.110 91 C CA 0.194 59.246 59.018 0.057 0.000 1.298 91 C CB 0.586 28.403 27.740 0.129 0.000 1.827 91 C HN 1.002 nan 8.230 nan 0.000 0.467 92 T N 5.022 119.556 114.554 -0.033 0.000 2.786 92 T HA 0.569 4.919 4.350 0.001 0.000 0.283 92 T C -0.580 174.126 174.700 0.010 0.000 0.992 92 T CA -0.243 61.837 62.100 -0.033 0.000 0.954 92 T CB 1.264 70.123 68.868 -0.016 0.000 0.934 92 T HN 0.600 nan 8.240 nan 0.000 0.440 93 V N 4.512 124.439 119.914 0.021 0.000 2.435 93 V HA 0.543 4.664 4.120 0.001 0.000 0.290 93 V C 0.196 176.345 176.094 0.091 0.000 1.030 93 V CA -0.980 61.354 62.300 0.055 0.000 0.881 93 V CB 1.754 33.613 31.823 0.059 0.000 0.983 93 V HN 0.668 nan 8.190 nan 0.000 0.445 94 R N 2.574 123.139 120.500 0.109 0.000 2.474 94 R HA 0.580 4.921 4.340 0.001 0.000 0.295 94 R C -1.455 174.992 176.300 0.246 0.000 0.980 94 R CA -0.237 55.950 56.100 0.144 0.000 0.934 94 R CB 1.572 31.924 30.300 0.086 0.000 1.101 94 R HN 0.783 nan 8.270 nan 0.000 0.469 95 W N 3.216 124.553 121.300 0.062 0.000 3.439 95 W HA 0.281 4.941 4.660 0.000 0.000 0.323 95 W C -1.349 175.222 176.519 0.086 0.000 1.174 95 W CA -0.353 57.022 57.345 0.051 0.000 1.224 95 W CB 1.369 30.842 29.460 0.021 0.000 1.348 95 W HN 0.677 nan 8.180 nan 0.000 0.498 96 E N 3.742 123.789 120.200 -0.255 0.000 2.433 96 E HA 0.686 5.036 4.350 0.001 0.000 0.278 96 E C -1.204 174.946 176.600 -0.750 0.000 0.976 96 E CA -0.909 55.357 56.400 -0.222 0.000 0.793 96 E CB 2.397 32.042 29.700 -0.091 0.000 1.311 96 E HN 0.485 nan 8.360 nan 0.000 0.460 97 N N 0.051 118.501 118.700 -0.416 0.000 3.506 97 N HA 0.245 4.985 4.740 0.001 0.000 0.331 97 N C 0.049 175.446 175.510 -0.189 0.000 1.631 97 N CA -0.683 52.155 53.050 -0.353 0.000 0.786 97 N CB 0.361 38.717 38.487 -0.219 0.000 2.023 97 N HN 0.458 nan 8.380 nan 0.000 0.621 98 K N -0.755 119.579 120.400 -0.110 0.000 2.034 98 K HA -0.101 4.220 4.320 0.001 0.000 0.214 98 K C 0.506 177.070 176.600 -0.060 0.000 1.051 98 K CA 2.369 58.612 56.287 -0.074 0.000 0.931 98 K CB -0.674 31.810 32.500 -0.026 0.000 0.715 98 K HN 0.841 nan 8.250 nan 0.000 0.446 102 C N 6.514 126.077 119.300 0.438 0.000 2.431 102 C HA 0.913 5.373 4.460 0.001 0.000 0.321 102 C C -1.039 174.087 174.990 0.226 0.000 1.202 102 C CA -0.512 58.683 59.018 0.295 0.000 1.398 102 C CB -0.480 27.409 27.740 0.249 0.000 2.047 102 C HN 0.662 nan 8.230 nan 0.000 0.465 103 I N 5.892 126.546 120.570 0.139 0.000 2.509 103 I HA 0.685 4.856 4.170 0.001 0.000 0.293 103 I C -0.617 175.543 176.117 0.072 0.000 1.020 103 I CA -0.607 60.751 61.300 0.096 0.000 1.088 103 I CB 2.020 40.057 38.000 0.062 0.000 1.267 103 I HN 0.333 nan 8.210 nan 0.000 0.430 104 V N 3.948 123.893 119.914 0.052 0.000 2.925 104 V HA 0.584 4.705 4.120 0.001 0.000 0.311 104 V C -0.599 175.494 176.094 -0.002 0.000 1.104 104 V CA -0.383 61.934 62.300 0.028 0.000 0.954 104 V CB 2.490 34.316 31.823 0.004 0.000 1.022 104 V HN 0.834 nan 8.190 nan 0.000 0.427 105 S N 1.928 117.617 115.700 -0.018 0.000 2.546 105 S HA 0.790 5.261 4.470 0.001 0.000 0.274 105 S C -1.034 173.452 174.600 -0.189 0.000 1.121 105 S CA -0.670 57.438 58.200 -0.152 0.000 0.887 105 S CB 2.127 65.230 63.200 -0.161 0.000 1.094 105 S HN 1.029 nan 8.310 nan 0.000 0.474 106 V N 2.283 121.990 119.914 -0.344 0.000 2.686 106 V HA 0.795 4.915 4.120 0.001 0.000 0.306 106 V C -2.202 173.698 176.094 -0.324 0.000 1.065 106 V CA -0.701 61.510 62.300 -0.148 0.000 0.894 106 V CB 1.074 32.908 31.823 0.019 0.000 1.004 106 V HN 0.765 nan 8.190 nan 0.000 0.424 107 F N 4.539 124.610 119.950 0.201 0.000 2.467 107 F HA 0.809 5.336 4.527 0.001 0.000 0.336 107 F C 0.889 176.805 175.800 0.193 0.000 1.123 107 F CA -0.371 57.724 58.000 0.159 0.000 0.964 107 F CB 2.331 41.448 39.000 0.194 0.000 1.136 107 F HN 0.741 nan 8.300 nan 0.000 0.447 108 G N 4.164 113.002 108.800 0.063 0.000 2.384 108 G HA2 0.642 4.602 3.960 0.001 0.000 0.316 108 G HA3 0.642 4.602 3.960 0.001 0.000 0.316 108 G C -1.458 173.503 174.900 0.102 0.000 1.160 108 G CA -0.475 44.705 45.100 0.133 0.000 0.936 108 G HN 0.414 nan 8.290 nan 0.000 0.455 109 L N 2.238 123.585 121.223 0.206 0.000 2.333 109 L HA 0.648 4.988 4.340 0.001 0.000 0.280 109 L C 0.858 177.739 176.870 0.018 0.000 1.004 109 L CA -0.620 54.293 54.840 0.122 0.000 0.820 109 L CB 1.710 43.840 42.059 0.118 0.000 1.247 109 L HN 0.650 nan 8.230 nan 0.000 0.416 110 A N 2.492 125.189 122.820 -0.206 0.000 2.507 110 A HA 0.449 4.769 4.320 0.001 0.000 0.235 110 A C 0.790 178.169 177.584 -0.341 0.000 1.070 110 A CA -0.159 51.519 52.037 -0.598 0.000 0.768 110 A CB 0.060 18.757 19.000 -0.506 0.000 1.011 110 A HN 0.776 nan 8.150 nan 0.000 0.502 111 V N 0.000 119.694 119.914 -0.366 0.000 2.409 111 V HA 0.000 4.120 4.120 0.001 0.000 0.244 111 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 111 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556