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 1oau_1_N DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PDHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG DATA SEQUENCE GGTKLTVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.447 177.584 -0.228 0.000 1.274 2 A CA 0.000 51.796 52.037 -0.402 0.000 0.836 2 A CB 0.000 18.314 19.000 -1.144 0.000 0.831 3 V N 1.837 121.686 119.914 -0.108 0.000 2.604 3 V HA 0.628 4.748 4.120 0.001 0.000 0.305 3 V C -0.314 175.809 176.094 0.047 0.000 1.043 3 V CA -0.648 61.644 62.300 -0.013 0.000 0.888 3 V CB 1.872 33.695 31.823 0.001 0.000 0.995 3 V HN 0.847 nan 8.190 nan 0.000 0.429 4 V N 3.607 123.573 119.914 0.086 0.000 2.398 4 V HA 0.518 4.638 4.120 0.001 0.000 0.286 4 V C 0.185 176.333 176.094 0.090 0.000 1.026 4 V CA -0.231 62.130 62.300 0.102 0.000 0.868 4 V CB 1.843 33.732 31.823 0.111 0.000 0.982 4 V HN 0.964 nan 8.190 nan 0.000 0.443 5 T N 5.586 120.186 114.554 0.077 0.000 2.823 5 T HA 0.616 4.967 4.350 0.001 0.000 0.279 5 T C -0.513 174.236 174.700 0.082 0.000 0.998 5 T CA -0.553 61.593 62.100 0.076 0.000 0.994 5 T CB 1.635 70.541 68.868 0.064 0.000 0.960 5 T HN 0.708 nan 8.240 nan 0.000 0.448 6 Q N 1.071 120.924 119.800 0.089 0.000 2.496 6 Q HA 0.441 4.781 4.340 0.001 0.000 0.286 6 Q C -0.908 175.145 176.000 0.088 0.000 1.103 6 Q CA -1.158 54.709 55.803 0.107 0.000 0.813 6 Q CB 1.856 30.667 28.738 0.121 0.000 1.444 6 Q HN 0.517 nan 8.270 nan 0.000 0.443 7 E N 0.549 120.805 120.200 0.092 0.000 2.414 7 E HA -0.051 4.300 4.350 0.001 0.000 0.263 7 E C 0.530 177.162 176.600 0.054 0.000 1.000 7 E CA 0.212 56.651 56.400 0.066 0.000 0.914 7 E CB 0.854 30.590 29.700 0.060 0.000 0.948 7 E HN 0.573 nan 8.360 nan 0.000 0.444 8 S N 2.643 118.368 115.700 0.041 0.000 2.356 8 S HA -0.032 4.439 4.470 0.001 0.000 0.223 8 S C 0.451 175.067 174.600 0.027 0.000 1.032 8 S CA 0.976 59.195 58.200 0.032 0.000 1.005 8 S CB 0.118 63.336 63.200 0.030 0.000 0.867 8 S HN 0.597 nan 8.310 nan 0.000 0.449 9 A N 0.044 122.881 122.820 0.030 0.000 2.517 9 A HA 0.691 5.012 4.320 0.001 0.000 0.297 9 A C -1.402 176.199 177.584 0.027 0.000 1.050 9 A CA -0.735 51.320 52.037 0.029 0.000 0.694 9 A CB 1.040 20.055 19.000 0.024 0.000 1.277 9 A HN 0.401 nan 8.150 nan 0.000 0.400 10 L N 1.055 122.295 121.223 0.029 0.000 2.370 10 L HA 0.734 5.075 4.340 0.001 0.000 0.266 10 L C -0.315 176.563 176.870 0.014 0.000 1.002 10 L CA -0.644 54.205 54.840 0.016 0.000 0.818 10 L CB 2.764 44.826 42.059 0.005 0.000 1.325 10 L HN 0.729 nan 8.230 nan 0.000 0.418 11 T N 0.309 114.866 114.554 0.005 0.000 2.807 11 T HA 0.539 4.890 4.350 0.001 0.000 0.279 11 T C -0.413 174.283 174.700 -0.008 0.000 0.993 11 T CA -0.348 61.754 62.100 0.003 0.000 0.970 11 T CB 2.003 70.873 68.868 0.004 0.000 0.950 11 T HN 0.621 nan 8.240 nan 0.000 0.441 12 T N 1.176 115.725 114.554 -0.009 0.000 2.838 12 T HA 0.697 5.048 4.350 0.001 0.000 0.292 12 T C -0.967 173.723 174.700 -0.016 0.000 1.113 12 T CA -0.490 61.597 62.100 -0.021 0.000 1.008 12 T CB 1.498 70.344 68.868 -0.037 0.000 1.259 12 T HN 0.483 nan 8.240 nan 0.000 0.520 13 S N 2.144 117.830 115.700 -0.023 0.000 2.607 13 S HA 0.666 5.136 4.470 0.001 0.000 0.303 13 S C -2.740 171.845 174.600 -0.026 0.000 1.086 13 S CA -1.143 57.046 58.200 -0.019 0.000 0.995 13 S CB 1.557 64.746 63.200 -0.018 0.000 1.084 13 S HN 0.575 nan 8.310 nan 0.000 0.507 14 P HA 0.174 nan 4.420 nan 0.000 0.262 14 P C 0.935 178.215 177.300 -0.034 0.000 1.182 14 P CA 1.156 64.241 63.100 -0.026 0.000 0.761 14 P CB 0.087 31.776 31.700 -0.017 0.000 0.795 15 G N 1.320 110.092 108.800 -0.046 0.000 2.225 15 G HA2 -0.211 3.750 3.960 0.001 0.000 0.254 15 G HA3 -0.211 3.750 3.960 0.001 0.000 0.254 15 G C 0.325 175.190 174.900 -0.057 0.000 0.988 15 G CA -0.174 44.895 45.100 -0.051 0.000 0.625 15 G HN 0.503 nan 8.290 nan 0.000 0.527 16 E N 0.605 120.771 120.200 -0.057 0.000 2.342 16 E HA 0.521 4.872 4.350 0.001 0.000 0.257 16 E C 0.080 176.632 176.600 -0.080 0.000 1.150 16 E CA 0.123 56.488 56.400 -0.059 0.000 0.926 16 E CB 0.564 30.235 29.700 -0.049 0.000 1.074 16 E HN 0.154 nan 8.360 nan 0.000 0.449 17 T N 0.618 115.125 114.554 -0.078 0.000 2.771 17 T HA 0.412 4.762 4.350 0.001 0.000 0.281 17 T C -0.598 174.045 174.700 -0.095 0.000 0.982 17 T CA -0.484 61.558 62.100 -0.097 0.000 0.978 17 T CB 1.068 69.884 68.868 -0.086 0.000 0.930 17 T HN 0.184 nan 8.240 nan 0.000 0.447 18 V N 3.649 123.490 119.914 -0.122 0.000 2.789 18 V HA 0.741 4.862 4.120 0.001 0.000 0.311 18 V C -0.827 175.179 176.094 -0.147 0.000 1.073 18 V CA -0.363 61.867 62.300 -0.117 0.000 0.921 18 V CB 2.460 34.215 31.823 -0.113 0.000 1.009 18 V HN 0.935 nan 8.190 nan 0.000 0.426 19 T N 7.653 122.135 114.554 -0.121 0.000 2.786 19 T HA 0.653 5.004 4.350 0.001 0.000 0.283 19 T C -0.825 173.803 174.700 -0.119 0.000 0.992 19 T CA -0.252 61.766 62.100 -0.137 0.000 0.954 19 T CB 1.128 69.941 68.868 -0.092 0.000 0.934 19 T HN 0.434 nan 8.240 nan 0.000 0.440 20 L N 3.574 124.685 121.223 -0.186 0.000 2.322 20 L HA 0.711 5.051 4.340 0.001 0.000 0.279 20 L C 0.923 177.819 176.870 0.043 0.000 1.036 20 L CA -0.289 54.499 54.840 -0.086 0.000 0.807 20 L CB 1.648 43.611 42.059 -0.160 0.000 1.226 20 L HN 0.833 nan 8.230 nan 0.000 0.433 21 T N -1.551 113.138 114.554 0.226 0.000 2.930 21 T HA 0.638 4.989 4.350 0.001 0.000 0.290 21 T C -0.845 174.089 174.700 0.389 0.000 1.052 21 T CA -0.784 61.504 62.100 0.314 0.000 1.017 21 T CB 1.674 70.637 68.868 0.158 0.000 1.137 21 T HN 0.636 nan 8.240 nan 0.000 0.511 22 c N 2.021 120.806 118.600 0.309 0.000 2.381 22 c HA 0.799 5.370 4.570 0.001 0.000 0.328 22 c C -0.341 173.798 174.090 0.082 0.000 1.190 22 c CA -0.588 55.812 56.329 0.118 0.000 1.369 22 c CB 0.136 42.584 42.510 -0.104 0.000 2.029 22 c HN 1.117 nan 8.230 nan 0.000 0.448 23 R N 3.224 123.765 120.500 0.068 0.000 2.460 23 R HA 0.645 4.986 4.340 0.001 0.000 0.303 23 R C -0.456 175.887 176.300 0.072 0.000 0.968 23 R CA 0.119 56.259 56.100 0.066 0.000 0.889 23 R CB 1.550 31.890 30.300 0.067 0.000 1.123 23 R HN 0.772 nan 8.270 nan 0.000 0.455 24 S N 1.485 117.233 115.700 0.080 0.000 2.451 24 S HA 0.147 4.617 4.470 0.001 0.000 0.301 24 S C 0.889 175.546 174.600 0.095 0.000 1.116 24 S CA -0.343 57.936 58.200 0.133 0.000 1.093 24 S CB 1.293 64.594 63.200 0.169 0.000 1.017 24 S HN 0.754 nan 8.310 nan 0.000 0.482 25 S N 3.015 118.759 115.700 0.073 0.000 2.481 25 S HA -0.105 4.365 4.470 0.001 0.000 0.231 25 S C 1.717 176.330 174.600 0.022 0.000 0.996 25 S CA 1.296 59.515 58.200 0.032 0.000 0.942 25 S CB -0.972 62.230 63.200 0.004 0.000 0.768 25 S HN 0.925 nan 8.310 nan 0.000 0.520 26 T N -2.382 112.196 114.554 0.041 0.000 3.023 26 T HA 0.520 4.871 4.350 0.001 0.000 0.266 26 T C 1.137 175.864 174.700 0.045 0.000 1.093 26 T CA 0.658 62.779 62.100 0.035 0.000 1.129 26 T CB -0.243 68.659 68.868 0.057 0.000 0.899 26 T HN 0.944 nan 8.240 nan 0.000 0.491 27 G N 0.623 109.457 108.800 0.056 0.000 2.398 27 G HA2 0.451 4.412 3.960 0.001 0.000 0.251 27 G HA3 0.451 4.412 3.960 0.001 0.000 0.251 27 G C -1.116 173.808 174.900 0.041 0.000 1.277 27 G CA -0.466 44.659 45.100 0.040 0.000 0.927 27 G HN 0.658 nan 8.290 nan 0.000 0.477 28 A N -0.532 122.304 122.820 0.026 0.000 2.425 28 A HA 0.588 4.909 4.320 0.001 0.000 0.249 28 A C 0.611 178.199 177.584 0.007 0.000 1.084 28 A CA 0.056 52.104 52.037 0.018 0.000 0.781 28 A CB 0.469 19.474 19.000 0.010 0.000 1.019 28 A HN 1.579 nan 8.150 nan 0.000 0.490 29 V N 3.038 122.953 119.914 0.001 0.000 2.572 29 V HA 0.381 4.501 4.120 0.001 0.000 0.291 29 V C 1.055 177.121 176.094 -0.047 0.000 1.039 29 V CA 0.611 62.892 62.300 -0.032 0.000 1.055 29 V CB 0.532 32.344 31.823 -0.019 0.000 0.969 29 V HN 1.145 nan 8.190 nan 0.000 0.482 30 T N 0.178 114.678 114.554 -0.090 0.000 2.905 30 T HA 0.310 4.661 4.350 0.001 0.000 0.283 30 T C 1.222 175.825 174.700 -0.161 0.000 1.031 30 T CA 0.116 62.156 62.100 -0.101 0.000 1.002 30 T CB 1.493 70.303 68.868 -0.098 0.000 1.200 30 T HN 0.701 nan 8.240 nan 0.000 0.560 31 T N -1.220 113.233 114.554 -0.170 0.000 2.962 31 T HA -0.091 4.260 4.350 0.001 0.000 0.270 31 T C 2.010 176.374 174.700 -0.560 0.000 1.088 31 T CA 1.209 63.159 62.100 -0.249 0.000 1.127 31 T CB -0.923 67.852 68.868 -0.155 0.000 0.883 31 T HN 0.778 nan 8.240 nan 0.000 0.493 32 S N 1.439 116.859 115.700 -0.467 0.000 2.555 32 S HA 0.025 4.496 4.470 0.001 0.000 0.230 32 S C 1.495 175.767 174.600 -0.546 0.000 0.978 32 S CA 0.488 58.337 58.200 -0.587 0.000 0.934 32 S CB -0.766 62.303 63.200 -0.218 0.000 0.766 32 S HN 0.677 nan 8.310 nan 0.000 0.533 33 N N 0.174 118.617 118.700 -0.428 0.000 2.412 33 N HA 0.189 4.929 4.740 0.001 0.000 0.184 33 N C -0.848 174.591 175.510 -0.117 0.000 1.101 33 N CA -0.114 52.764 53.050 -0.287 0.000 0.881 33 N CB -0.338 37.948 38.487 -0.334 0.000 0.969 33 N HN 0.379 nan 8.380 nan 0.000 0.459 34 Y N 0.029 120.298 120.300 -0.052 0.000 2.973 34 Y HA -0.313 4.238 4.550 0.001 0.000 0.210 34 Y C 0.605 176.456 175.900 -0.082 0.000 1.191 34 Y CA -0.310 57.752 58.100 -0.064 0.000 0.991 34 Y CB -2.310 36.085 38.460 -0.108 0.000 1.231 34 Y HN 0.062 nan 8.280 nan 0.000 0.504 35 A N 1.078 123.899 122.820 0.001 0.000 2.584 35 A HA 0.087 4.408 4.320 0.001 0.000 0.239 35 A C 0.584 178.137 177.584 -0.053 0.000 1.043 35 A CA 0.213 52.206 52.037 -0.074 0.000 0.756 35 A CB 0.135 19.110 19.000 -0.041 0.000 0.963 35 A HN 0.595 nan 8.150 nan 0.000 0.511 36 N N 0.718 119.299 118.700 -0.198 0.000 2.404 36 N HA 0.571 5.312 4.740 0.001 0.000 0.297 36 N C -1.647 173.691 175.510 -0.287 0.000 1.163 36 N CA -0.135 52.848 53.050 -0.110 0.000 0.864 36 N CB 1.406 39.838 38.487 -0.092 0.000 1.247 36 N HN 0.702 nan 8.380 nan 0.000 0.510 37 W N 0.866 122.228 121.300 0.104 0.000 2.781 37 W HA 0.513 5.174 4.660 0.000 0.000 0.333 37 W C -0.771 175.853 176.519 0.175 0.000 1.047 37 W CA -0.574 56.868 57.345 0.161 0.000 1.236 37 W CB 1.358 30.900 29.460 0.136 0.000 1.394 37 W HN -0.047 nan 8.180 nan 0.000 0.466 38 V N 3.062 123.255 119.914 0.465 0.000 2.735 38 V HA 0.414 4.535 4.120 0.001 0.000 0.310 38 V C -0.487 175.822 176.094 0.358 0.000 1.061 38 V CA -1.110 61.416 62.300 0.377 0.000 0.913 38 V CB 1.900 33.964 31.823 0.401 0.000 1.005 38 V HN 0.503 nan 8.190 nan 0.000 0.428 39 Q N 3.052 122.945 119.800 0.155 0.000 2.293 39 Q HA 0.464 4.804 4.340 0.001 0.000 0.261 39 Q C -0.829 175.067 176.000 -0.173 0.000 0.960 39 Q CA -0.427 55.288 55.803 -0.147 0.000 0.882 39 Q CB 1.750 30.323 28.738 -0.274 0.000 1.275 39 Q HN 0.832 nan 8.270 nan 0.000 0.445 40 E N 4.254 124.262 120.200 -0.321 0.000 2.155 40 E HA 0.269 4.620 4.350 0.001 0.000 0.264 40 E C -1.107 175.256 176.600 -0.396 0.000 0.886 40 E CA -0.520 55.539 56.400 -0.569 0.000 0.752 40 E CB 0.957 30.267 29.700 -0.649 0.000 1.133 40 E HN 0.426 nan 8.360 nan 0.000 0.414 41 K N 3.956 124.155 120.400 -0.334 0.000 2.123 41 K HA 0.443 4.764 4.320 0.001 0.000 0.248 41 K C -2.492 174.011 176.600 -0.161 0.000 0.969 41 K CA -2.171 53.999 56.287 -0.195 0.000 0.882 41 K CB 1.166 33.590 32.500 -0.126 0.000 1.080 41 K HN 0.373 nan 8.250 nan 0.000 0.441 42 P HA -0.098 nan 4.420 nan 0.000 0.266 42 P C -0.814 176.430 177.300 -0.094 0.000 1.186 42 P CA 0.814 63.858 63.100 -0.092 0.000 0.767 42 P CB 0.238 31.898 31.700 -0.066 0.000 0.820 43 D N 0.745 121.065 120.400 -0.133 0.000 2.988 43 D HA -0.152 4.488 4.640 0.001 0.000 0.221 43 D C -0.307 175.971 176.300 -0.038 0.000 1.122 43 D CA 0.616 54.535 54.000 -0.136 0.000 0.821 43 D CB -2.178 38.583 40.800 -0.066 0.000 1.098 43 D HN 0.590 nan 8.370 nan 0.000 0.433 44 H N -2.105 116.937 119.070 -0.047 0.000 2.756 44 H HA -0.186 4.371 4.556 0.002 0.000 0.315 44 H C -0.194 175.135 175.328 0.003 0.000 1.210 44 H CA 0.551 56.600 56.048 0.002 0.000 1.150 44 H CB -1.343 28.494 29.762 0.125 0.000 1.463 44 H HN 0.193 nan 8.280 nan 0.000 0.427 45 L N 1.204 122.392 121.223 -0.058 0.000 2.272 45 L HA 0.323 4.663 4.340 0.001 0.000 0.284 45 L C 0.320 177.090 176.870 -0.166 0.000 1.045 45 L CA -0.122 54.699 54.840 -0.032 0.000 0.842 45 L CB -0.387 41.648 42.059 -0.041 0.000 1.224 45 L HN 0.068 nan 8.230 nan 0.000 0.430 46 F N 1.539 121.498 119.950 0.014 0.000 2.399 46 F HA 0.660 5.188 4.527 0.002 0.000 0.334 46 F C 0.709 176.510 175.800 0.002 0.000 1.097 46 F CA -0.303 57.699 58.000 0.004 0.000 1.076 46 F CB 1.890 40.880 39.000 -0.017 0.000 1.162 46 F HN 0.287 nan 8.300 nan 0.000 0.495 47 T N 1.107 115.760 114.554 0.166 0.000 2.971 47 T HA 0.519 4.870 4.350 0.001 0.000 0.304 47 T C -0.103 174.657 174.700 0.100 0.000 1.038 47 T CA -0.997 61.160 62.100 0.095 0.000 1.007 47 T CB 1.599 70.481 68.868 0.022 0.000 1.055 47 T HN 0.848 nan 8.240 nan 0.000 0.451 48 G N 1.310 110.163 108.800 0.088 0.000 2.403 48 G HA2 0.525 4.486 3.960 0.001 0.000 0.259 48 G HA3 0.525 4.486 3.960 0.001 0.000 0.259 48 G C 0.424 175.355 174.900 0.051 0.000 1.244 48 G CA -0.498 44.658 45.100 0.093 0.000 0.849 48 G HN 0.729 nan 8.290 nan 0.000 0.532 49 L N 1.627 122.893 121.223 0.072 0.000 2.453 49 L HA 0.461 4.802 4.340 0.001 0.000 0.190 49 L C 0.532 177.446 176.870 0.074 0.000 1.093 49 L CA 0.400 55.241 54.840 0.002 0.000 0.834 49 L CB 0.075 42.088 42.059 -0.077 0.000 1.090 49 L HN 0.346 nan 8.230 nan 0.000 0.489 50 I N -0.790 119.882 120.570 0.170 0.000 2.686 50 I HA 0.573 4.743 4.170 0.001 0.000 0.295 50 I C -0.466 175.769 176.117 0.198 0.000 1.114 50 I CA -0.533 60.880 61.300 0.189 0.000 1.038 50 I CB 2.344 40.490 38.000 0.244 0.000 1.238 50 I HN -0.004 nan 8.210 nan 0.000 0.420 51 G N 1.608 110.487 108.800 0.132 0.000 2.733 51 G HA2 0.534 4.495 3.960 0.001 0.000 0.288 51 G HA3 0.534 4.495 3.960 0.001 0.000 0.288 51 G C 0.223 175.183 174.900 0.100 0.000 1.373 51 G CA -0.402 44.752 45.100 0.089 0.000 0.895 51 G HN 1.056 nan 8.290 nan 0.000 0.479 52 G N -0.756 108.109 108.800 0.108 0.000 2.356 52 G HA2 0.030 3.991 3.960 0.001 0.000 0.296 52 G HA3 0.030 3.991 3.960 0.001 0.000 0.296 52 G C 1.103 176.088 174.900 0.141 0.000 1.022 52 G CA 1.456 46.664 45.100 0.181 0.000 0.961 52 G HN 2.043 nan 8.290 nan 0.000 0.510 53 T N -1.660 112.976 114.554 0.137 0.000 13.029 53 T HA -0.401 3.950 4.350 0.001 0.000 0.417 53 T C 1.419 176.217 174.700 0.163 0.000 1.457 53 T CA 2.582 64.767 62.100 0.142 0.000 2.388 53 T CB -1.311 67.604 68.868 0.078 0.000 2.799 53 T HN 1.881 nan 8.240 nan 0.000 0.661 54 N N 1.528 120.297 118.700 0.116 0.000 2.184 54 N HA 0.235 4.975 4.740 0.001 0.000 0.234 54 N C -0.835 174.723 175.510 0.080 0.000 1.282 54 N CA -0.235 52.870 53.050 0.092 0.000 0.877 54 N CB -0.312 38.212 38.487 0.062 0.000 1.184 54 N HN 0.511 nan 8.380 nan 0.000 0.510 55 N N 0.775 119.526 118.700 0.086 0.000 2.420 55 N HA 0.187 4.928 4.740 0.001 0.000 0.249 55 N C -0.690 174.863 175.510 0.072 0.000 1.033 55 N CA -0.430 52.660 53.050 0.066 0.000 0.944 55 N CB 1.153 39.671 38.487 0.052 0.000 1.113 55 N HN 0.061 nan 8.380 nan 0.000 0.502 56 R N 1.666 122.205 120.500 0.065 0.000 2.438 56 R HA 0.356 4.697 4.340 0.001 0.000 0.287 56 R C 0.000 176.331 176.300 0.051 0.000 1.077 56 R CA -0.432 55.708 56.100 0.068 0.000 1.034 56 R CB 0.607 30.951 30.300 0.074 0.000 0.993 56 R HN 0.558 nan 8.270 nan 0.000 0.459 57 A N 5.795 128.643 122.820 0.047 0.000 2.425 57 A HA 0.279 4.600 4.320 0.001 0.000 0.242 57 A C -2.060 175.543 177.584 0.033 0.000 1.077 57 A CA -1.207 50.849 52.037 0.033 0.000 0.781 57 A CB -0.057 18.961 19.000 0.030 0.000 1.020 57 A HN 0.466 nan 8.150 nan 0.000 0.494 58 P HA 0.283 nan 4.420 nan 0.000 0.265 58 P C 1.035 178.353 177.300 0.030 0.000 1.193 58 P CA 1.816 64.932 63.100 0.026 0.000 0.765 58 P CB 0.768 32.479 31.700 0.018 0.000 0.823 59 G N 1.219 110.041 108.800 0.036 0.000 2.217 59 G HA2 -0.223 3.738 3.960 0.001 0.000 0.246 59 G HA3 -0.223 3.738 3.960 0.001 0.000 0.246 59 G C 0.138 175.071 174.900 0.055 0.000 0.990 59 G CA -0.132 44.992 45.100 0.040 0.000 0.627 59 G HN 0.531 nan 8.290 nan 0.000 0.522 60 V N 2.928 122.878 119.914 0.059 0.000 2.614 60 V HA 0.388 4.509 4.120 0.001 0.000 0.291 60 V C -1.201 174.982 176.094 0.149 0.000 1.049 60 V CA -0.957 61.393 62.300 0.083 0.000 1.038 60 V CB 1.105 32.958 31.823 0.051 0.000 0.980 60 V HN 0.174 nan 8.190 nan 0.000 0.481 61 P HA 0.072 nan 4.420 nan 0.000 0.265 61 P C 0.495 177.927 177.300 0.220 0.000 1.193 61 P CA 0.125 63.365 63.100 0.233 0.000 0.765 61 P CB 0.663 32.548 31.700 0.308 0.000 0.823 62 A N 4.614 127.495 122.820 0.101 0.000 2.070 62 A HA -0.207 4.114 4.320 0.001 0.000 0.220 62 A C 1.962 179.555 177.584 0.014 0.000 1.159 62 A CA 1.357 53.431 52.037 0.061 0.000 0.656 62 A CB -0.829 18.187 19.000 0.027 0.000 0.800 62 A HN 0.681 nan 8.150 nan 0.000 0.453 63 R N -1.547 118.916 120.500 -0.062 0.000 2.241 63 R HA -0.001 4.340 4.340 0.001 0.000 0.224 63 R C -0.496 175.625 176.300 -0.299 0.000 1.101 63 R CA 0.571 56.543 56.100 -0.213 0.000 0.995 63 R CB -0.521 29.586 30.300 -0.322 0.000 0.870 63 R HN 0.350 nan 8.270 nan 0.000 0.463 64 F N 2.156 122.080 119.950 -0.045 0.000 2.411 64 F HA 0.268 4.795 4.527 0.001 0.000 0.355 64 F C 0.301 176.055 175.800 -0.076 0.000 1.117 64 F CA -0.480 57.474 58.000 -0.075 0.000 1.139 64 F CB 1.540 40.521 39.000 -0.032 0.000 1.120 64 F HN 0.077 nan 8.300 nan 0.000 0.493 65 S N 1.875 117.597 115.700 0.037 0.000 2.549 65 S HA 0.910 5.380 4.470 0.001 0.000 0.280 65 S C -0.586 173.972 174.600 -0.070 0.000 1.109 65 S CA -0.859 57.339 58.200 -0.003 0.000 0.905 65 S CB 1.807 64.993 63.200 -0.023 0.000 1.081 65 S HN 0.841 nan 8.310 nan 0.000 0.477 66 G N 0.510 109.296 108.800 -0.023 0.000 2.448 66 G HA2 0.759 4.720 3.960 0.001 0.000 0.324 66 G HA3 0.759 4.720 3.960 0.001 0.000 0.324 66 G C -0.585 174.335 174.900 0.034 0.000 1.203 66 G CA -0.416 44.675 45.100 -0.014 0.000 0.954 66 G HN 1.667 nan 8.290 nan 0.000 0.480 67 S N -0.056 115.676 115.700 0.055 0.000 2.661 67 S HA 0.636 5.107 4.470 0.001 0.000 0.268 67 S C -1.417 173.231 174.600 0.079 0.000 1.162 67 S CA -0.922 57.310 58.200 0.053 0.000 0.817 67 S CB 0.975 64.185 63.200 0.017 0.000 1.141 67 S HN 0.588 nan 8.310 nan 0.000 0.477 68 L N 1.188 122.443 121.223 0.054 0.000 2.287 68 L HA 0.607 4.948 4.340 0.001 0.000 0.287 68 L C -1.116 175.776 176.870 0.036 0.000 1.022 68 L CA -0.635 54.236 54.840 0.052 0.000 0.814 68 L CB 1.233 43.310 42.059 0.030 0.000 1.217 68 L HN 0.598 nan 8.230 nan 0.000 0.420 69 I N 3.222 123.817 120.570 0.042 0.000 2.420 69 I HA 0.469 4.640 4.170 0.001 0.000 0.282 69 I C 0.905 177.039 176.117 0.029 0.000 1.019 69 I CA -0.136 61.180 61.300 0.028 0.000 1.130 69 I CB 1.417 39.431 38.000 0.023 0.000 1.262 69 I HN 0.860 nan 8.210 nan 0.000 0.454 70 G N 5.992 114.804 108.800 0.020 0.000 2.556 70 G HA2 -0.329 3.632 3.960 0.001 0.000 0.283 70 G HA3 -0.329 3.632 3.960 0.001 0.000 0.283 70 G C 0.596 175.509 174.900 0.022 0.000 1.177 70 G CA 0.299 45.410 45.100 0.019 0.000 0.978 70 G HN 0.587 nan 8.290 nan 0.000 0.554 71 N N 2.052 120.767 118.700 0.025 0.000 2.398 71 N HA 0.145 4.886 4.740 0.001 0.000 0.188 71 N C 0.659 176.190 175.510 0.035 0.000 1.122 71 N CA 0.987 54.052 53.050 0.026 0.000 0.866 71 N CB 0.259 38.762 38.487 0.025 0.000 0.970 71 N HN 0.599 nan 8.380 nan 0.000 0.462 72 K N -0.270 120.159 120.400 0.048 0.000 2.352 72 K HA 0.703 5.023 4.320 0.001 0.000 0.240 72 K C -0.727 175.930 176.600 0.095 0.000 1.017 72 K CA -0.924 55.405 56.287 0.070 0.000 0.851 72 K CB 2.008 34.562 32.500 0.089 0.000 1.261 72 K HN -0.148 nan 8.250 nan 0.000 0.451 73 A N 0.625 123.529 122.820 0.139 0.000 2.304 73 A HA 0.747 5.067 4.320 0.001 0.000 0.301 73 A C -0.902 176.910 177.584 0.380 0.000 1.132 73 A CA -0.413 51.761 52.037 0.229 0.000 0.819 73 A CB 0.858 19.991 19.000 0.220 0.000 1.094 73 A HN 0.686 nan 8.150 nan 0.000 0.492 74 A N 0.996 124.009 122.820 0.322 0.000 2.435 74 A HA 0.677 4.998 4.320 0.001 0.000 0.304 74 A C -1.309 176.131 177.584 -0.240 0.000 1.064 74 A CA -0.454 51.665 52.037 0.137 0.000 0.727 74 A CB 1.300 20.316 19.000 0.025 0.000 1.284 74 A HN 1.579 nan 8.150 nan 0.000 0.415 75 L N 1.512 122.263 121.223 -0.786 0.000 2.319 75 L HA 0.698 5.039 4.340 0.001 0.000 0.281 75 L C -0.476 176.076 176.870 -0.531 0.000 1.005 75 L CA 0.346 54.561 54.840 -1.043 0.000 0.828 75 L CB 1.771 42.662 42.059 -1.948 0.000 1.227 75 L HN 0.614 nan 8.230 nan 0.000 0.415 76 T N 6.596 120.952 114.554 -0.329 0.000 2.771 76 T HA 0.569 4.920 4.350 0.001 0.000 0.281 76 T C -0.042 174.522 174.700 -0.227 0.000 0.982 76 T CA -0.067 61.894 62.100 -0.232 0.000 0.978 76 T CB 0.702 69.476 68.868 -0.156 0.000 0.930 76 T HN 0.420 nan 8.240 nan 0.000 0.447 77 I N 3.317 123.730 120.570 -0.262 0.000 2.330 77 I HA 0.229 4.400 4.170 0.001 0.000 0.286 77 I C 0.283 176.235 176.117 -0.274 0.000 1.025 77 I CA -0.554 60.534 61.300 -0.353 0.000 1.197 77 I CB 1.075 38.841 38.000 -0.390 0.000 1.358 77 I HN 0.497 nan 8.210 nan 0.000 0.467 78 T N 4.916 119.313 114.554 -0.261 0.000 2.811 78 T HA 0.433 4.784 4.350 0.001 0.000 0.309 78 T C 0.638 175.233 174.700 -0.175 0.000 1.005 78 T CA -0.328 61.664 62.100 -0.179 0.000 0.955 78 T CB 0.663 69.450 68.868 -0.136 0.000 0.970 78 T HN 1.005 nan 8.240 nan 0.000 0.496 79 G N 2.818 111.530 108.800 -0.147 0.000 2.638 79 G HA2 0.082 4.043 3.960 0.001 0.000 0.269 79 G HA3 0.082 4.043 3.960 0.001 0.000 0.269 79 G C 0.157 174.972 174.900 -0.142 0.000 1.141 79 G CA -0.609 44.418 45.100 -0.122 0.000 1.081 79 G HN 1.110 nan 8.290 nan 0.000 0.527 80 A N 1.021 123.759 122.820 -0.136 0.000 2.565 80 A HA 0.511 4.832 4.320 0.001 0.000 0.237 80 A C 0.727 178.265 177.584 -0.077 0.000 1.053 80 A CA 0.546 52.508 52.037 -0.125 0.000 0.755 80 A CB 0.345 19.289 19.000 -0.093 0.000 0.980 80 A HN 0.626 nan 8.150 nan 0.000 0.506 81 Q N 0.817 120.581 119.800 -0.059 0.000 2.248 81 Q HA 0.316 4.657 4.340 0.001 0.000 0.263 81 Q C 1.572 177.579 176.000 0.011 0.000 1.007 81 Q CA 0.304 56.095 55.803 -0.020 0.000 0.877 81 Q CB 1.214 29.946 28.738 -0.010 0.000 1.315 81 Q HN 0.956 nan 8.270 nan 0.000 0.454 82 T N -1.759 112.803 114.554 0.013 0.000 2.737 82 T HA -0.214 4.136 4.350 0.001 0.000 0.269 82 T C 1.176 175.899 174.700 0.039 0.000 1.040 82 T CA 1.790 63.903 62.100 0.021 0.000 1.142 82 T CB -0.054 68.823 68.868 0.014 0.000 0.861 82 T HN 0.715 nan 8.240 nan 0.000 0.456 83 E N 1.416 121.644 120.200 0.047 0.000 2.478 83 E HA -0.127 4.224 4.350 0.001 0.000 0.198 83 E C 0.840 177.505 176.600 0.108 0.000 1.046 83 E CA 0.902 57.340 56.400 0.063 0.000 0.870 83 E CB -0.380 29.356 29.700 0.061 0.000 0.818 83 E HN 0.461 nan 8.360 nan 0.000 0.527 84 D N 1.645 122.128 120.400 0.138 0.000 2.347 84 D HA -0.062 4.579 4.640 0.001 0.000 0.215 84 D C 0.296 176.755 176.300 0.266 0.000 0.976 84 D CA 0.362 54.516 54.000 0.257 0.000 0.884 84 D CB -0.147 40.775 40.800 0.205 0.000 0.915 84 D HN 0.416 nan 8.370 nan 0.000 0.526 85 E N 0.581 120.869 120.200 0.146 0.000 2.406 85 E HA 0.273 4.624 4.350 0.001 0.000 0.258 85 E C -0.519 176.126 176.600 0.075 0.000 1.043 85 E CA -0.249 56.222 56.400 0.119 0.000 0.929 85 E CB 0.248 29.985 29.700 0.062 0.000 0.969 85 E HN 0.116 nan 8.360 nan 0.000 0.462 86 A N 4.335 127.201 122.820 0.078 0.000 2.410 86 A HA 0.414 4.735 4.320 0.001 0.000 0.300 86 A C -1.438 176.063 177.584 -0.139 0.000 1.077 86 A CA -0.843 51.128 52.037 -0.109 0.000 0.610 86 A CB 0.653 19.477 19.000 -0.292 0.000 1.371 86 A HN 0.540 nan 8.150 nan 0.000 0.510 87 I N 0.730 121.139 120.570 -0.268 0.000 2.336 87 I HA 0.441 4.612 4.170 0.001 0.000 0.292 87 I C -1.394 174.503 176.117 -0.367 0.000 0.991 87 I CA -0.323 60.842 61.300 -0.224 0.000 1.227 87 I CB 1.169 39.056 38.000 -0.189 0.000 1.366 87 I HN 0.550 nan 8.210 nan 0.000 0.466 88 Y N 5.745 125.989 120.300 -0.093 0.000 2.328 88 Y HA 0.483 5.033 4.550 0.000 0.000 0.337 88 Y C -0.474 175.433 175.900 0.012 0.000 0.966 88 Y CA -0.522 57.631 58.100 0.088 0.000 1.136 88 Y CB 1.216 39.802 38.460 0.209 0.000 1.170 88 Y HN 0.310 nan 8.280 nan 0.000 0.470 89 F N 2.711 122.892 119.950 0.386 0.000 2.469 89 F HA 0.587 5.115 4.527 0.001 0.000 0.332 89 F C 0.201 176.105 175.800 0.174 0.000 1.103 89 F CA -1.047 57.133 58.000 0.299 0.000 0.979 89 F CB 1.125 40.318 39.000 0.321 0.000 1.137 89 F HN 0.546 nan 8.300 nan 0.000 0.463 90 c N 1.281 119.917 118.600 0.060 0.000 2.470 90 c HA 1.007 5.577 4.570 0.001 0.000 0.341 90 c C -0.378 173.579 174.090 -0.222 0.000 1.190 90 c CA -0.844 55.180 56.329 -0.509 0.000 1.904 90 c CB 0.674 42.379 42.510 -1.342 0.000 2.354 90 c HN 1.085 nan 8.230 nan 0.000 0.509 91 A N 2.362 124.947 122.820 -0.391 0.000 2.459 91 A HA 0.777 5.097 4.320 0.001 0.000 0.296 91 A C -1.162 176.225 177.584 -0.329 0.000 1.039 91 A CA -0.466 51.300 52.037 -0.452 0.000 0.698 91 A CB 0.760 19.188 19.000 -0.952 0.000 1.261 91 A HN 0.994 nan 8.150 nan 0.000 0.405 92 L N 2.051 123.130 121.223 -0.240 0.000 2.334 92 L HA 0.522 4.862 4.340 0.001 0.000 0.276 92 L C -0.329 176.402 176.870 -0.231 0.000 1.014 92 L CA -0.596 54.087 54.840 -0.262 0.000 0.815 92 L CB 1.827 43.658 42.059 -0.380 0.000 1.268 92 L HN 0.839 nan 8.230 nan 0.000 0.428 93 W N 2.802 123.855 121.300 -0.411 0.000 2.351 93 W HA 0.318 4.978 4.660 0.001 0.000 0.311 93 W C -1.468 174.759 176.519 -0.488 0.000 1.168 93 W CA -0.467 56.697 57.345 -0.302 0.000 1.200 93 W CB 1.162 30.593 29.460 -0.048 0.000 1.221 93 W HN 0.445 nan 8.180 nan 0.000 0.519 94 Y N 4.513 124.290 120.300 -0.872 0.000 2.638 94 Y HA 0.052 4.602 4.550 0.001 0.000 0.367 94 Y C 1.156 176.544 175.900 -0.853 0.000 1.001 94 Y CA -0.137 57.505 58.100 -0.764 0.000 1.133 94 Y CB 0.211 38.209 38.460 -0.770 0.000 1.199 94 Y HN 0.565 nan 8.280 nan 0.000 0.642 95 S N -0.066 115.251 115.700 -0.638 0.000 3.011 95 S HA -0.346 4.125 4.470 0.001 0.000 0.278 95 S C 0.840 175.322 174.600 -0.197 0.000 1.300 95 S CA 1.919 59.987 58.200 -0.219 0.000 1.248 95 S CB -1.368 61.810 63.200 -0.038 0.000 1.517 95 S HN 0.900 nan 8.310 nan 0.000 0.685 96 N N -0.615 117.697 118.700 -0.647 0.000 2.035 96 N HA -0.006 4.735 4.740 0.001 0.000 0.290 96 N C -0.354 174.761 175.510 -0.659 0.000 1.221 96 N CA 0.604 53.476 53.050 -0.298 0.000 0.736 96 N CB -0.143 38.350 38.487 0.009 0.000 1.648 96 N HN 0.779 nan 8.380 nan 0.000 0.648 97 H N -0.521 117.813 119.070 -1.226 0.000 2.895 97 H HA 0.682 5.239 4.556 0.001 0.000 0.373 97 H C -1.455 173.553 175.328 -0.533 0.000 1.174 97 H CA -0.982 54.661 56.048 -0.675 0.000 1.144 97 H CB 1.711 31.311 29.762 -0.270 0.000 1.793 97 H HN 0.055 nan 8.280 nan 0.000 0.551 98 L N 2.079 123.303 121.223 0.002 0.000 2.309 98 L HA 0.486 4.827 4.340 0.001 0.000 0.282 98 L C -1.037 175.857 176.870 0.039 0.000 1.036 98 L CA -0.569 54.334 54.840 0.105 0.000 0.806 98 L CB 1.418 43.600 42.059 0.205 0.000 1.220 98 L HN 0.531 nan 8.230 nan 0.000 0.429 99 V N 5.388 125.303 119.914 0.002 0.000 2.444 99 V HA 0.418 4.539 4.120 0.001 0.000 0.294 99 V C -0.372 175.703 176.094 -0.033 0.000 1.022 99 V CA -0.525 61.820 62.300 0.075 0.000 0.850 99 V CB 1.351 33.282 31.823 0.179 0.000 0.992 99 V HN 0.515 nan 8.190 nan 0.000 0.426 100 F N 2.270 122.260 119.950 0.066 0.000 2.375 100 F HA 0.648 5.176 4.527 0.001 0.000 0.333 100 F C 1.280 177.143 175.800 0.105 0.000 1.104 100 F CA 0.308 58.346 58.000 0.063 0.000 1.149 100 F CB 1.081 40.091 39.000 0.017 0.000 1.190 100 F HN 0.598 nan 8.300 nan 0.000 0.533 101 G N 0.461 109.451 108.800 0.316 0.000 2.616 101 G HA2 0.373 4.334 3.960 0.001 0.000 0.268 101 G HA3 0.373 4.334 3.960 0.001 0.000 0.268 101 G C 0.981 176.095 174.900 0.357 0.000 1.213 101 G CA -0.315 44.930 45.100 0.242 0.000 0.926 101 G HN 0.906 nan 8.290 nan 0.000 0.523 102 G N -1.461 107.483 108.800 0.241 0.000 2.744 102 G HA2 0.462 4.423 3.960 0.001 0.000 0.211 102 G HA3 0.462 4.423 3.960 0.001 0.000 0.211 102 G C 0.990 175.991 174.900 0.167 0.000 1.143 102 G CA 0.969 46.214 45.100 0.241 0.000 0.788 102 G HN 1.974 nan 8.290 nan 0.000 0.534 103 G N -1.701 107.082 108.800 -0.028 0.000 2.719 103 G HA2 0.100 4.061 3.960 0.001 0.000 0.686 103 G HA3 0.100 4.061 3.960 0.001 0.000 0.686 103 G C -0.543 174.211 174.900 -0.243 0.000 1.201 103 G CA -0.358 44.371 45.100 -0.620 0.000 0.768 103 G HN 0.562 nan 8.290 nan 0.000 0.629 104 T N 2.026 116.487 114.554 -0.155 0.000 2.786 104 T HA 0.507 4.858 4.350 0.001 0.000 0.283 104 T C 0.379 175.097 174.700 0.032 0.000 0.992 104 T CA -0.554 61.552 62.100 0.009 0.000 0.954 104 T CB 1.505 70.447 68.868 0.122 0.000 0.934 104 T HN 0.724 nan 8.240 nan 0.000 0.440 105 K N 4.011 124.422 120.400 0.019 0.000 2.284 105 K HA 0.357 4.678 4.320 0.001 0.000 0.287 105 K C -0.687 175.963 176.600 0.084 0.000 1.081 105 K CA -0.669 55.640 56.287 0.038 0.000 0.910 105 K CB 0.278 32.787 32.500 0.015 0.000 1.088 105 K HN 0.348 nan 8.250 nan 0.000 0.478 106 L N 4.560 125.875 121.223 0.153 0.000 2.264 106 L HA 0.312 4.653 4.340 0.001 0.000 0.289 106 L C -0.877 176.054 176.870 0.102 0.000 1.044 106 L CA 0.343 55.268 54.840 0.143 0.000 0.807 106 L CB 1.558 43.759 42.059 0.236 0.000 1.192 106 L HN 0.579 nan 8.230 nan 0.000 0.425 107 T N 4.678 119.267 114.554 0.058 0.000 2.795 107 T HA 0.524 4.875 4.350 0.001 0.000 0.282 107 T C -0.570 174.149 174.700 0.032 0.000 0.980 107 T CA -0.356 61.769 62.100 0.041 0.000 1.012 107 T CB 1.320 70.203 68.868 0.026 0.000 0.936 107 T HN 0.336 nan 8.240 nan 0.000 0.457 108 V N 5.685 125.618 119.914 0.031 0.000 2.313 108 V HA 0.332 4.453 4.120 0.001 0.000 0.278 108 V C 0.522 176.623 176.094 0.011 0.000 1.017 108 V CA -0.789 61.522 62.300 0.018 0.000 0.823 108 V CB 0.577 32.414 31.823 0.023 0.000 1.010 108 V HN 0.768 nan 8.190 nan 0.000 0.443 109 L N 0.000 121.225 121.223 0.004 0.000 2.949 109 L HA 0.000 4.341 4.340 0.001 0.000 0.249 109 L CA 0.000 54.841 54.840 0.002 0.000 0.813 109 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502