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 1ibz_1_B DATA FIRST_RESID 1 DATA SEQUENCE EHNFNVVINA YDTTIPELNV EGVTVKNIRA FNVLNEPETL VVKKGDAVKV DATA SEQUENCE VVENKSPISE GFSIDAFGVQ EVIKAGETKT ISFTADKAGA FTIWCQLHPK DATA SEQUENCE NIHLPGTLNV VE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.494 176.600 -0.176 0.000 1.382 1 E CA 0.000 56.358 56.400 -0.069 0.000 0.976 1 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 2 H N 0.002 118.989 119.070 -0.137 0.000 2.551 2 H HA 0.144 4.700 4.556 -0.000 0.000 0.271 2 H C 0.796 175.978 175.328 -0.243 0.000 0.984 2 H CA 0.260 56.208 56.048 -0.168 0.000 1.164 2 H CB 0.474 30.162 29.762 -0.124 0.000 1.437 2 H HN 0.357 nan 8.280 nan 0.000 0.550 3 N N -0.244 118.376 118.700 -0.133 0.000 2.761 3 N HA 0.159 4.899 4.740 -0.000 0.000 0.283 3 N C -1.165 174.170 175.510 -0.293 0.000 1.377 3 N CA -0.665 52.249 53.050 -0.227 0.000 0.791 3 N CB 1.267 39.709 38.487 -0.075 0.000 1.540 3 N HN -0.154 nan 8.380 nan 0.000 0.539 4 F N -0.021 119.925 119.950 -0.006 0.000 2.399 4 F HA 0.396 4.923 4.527 -0.000 0.000 0.334 4 F C 0.582 176.382 175.800 0.001 0.000 1.097 4 F CA -0.582 57.423 58.000 0.008 0.000 1.076 4 F CB 0.946 39.965 39.000 0.030 0.000 1.162 4 F HN 0.183 nan 8.300 nan 0.000 0.495 5 N N 1.985 120.816 118.700 0.218 0.000 2.417 5 N HA 0.475 5.215 4.740 -0.000 0.000 0.274 5 N C -1.447 174.134 175.510 0.118 0.000 0.987 5 N CA -0.240 52.880 53.050 0.117 0.000 0.912 5 N CB 2.333 40.867 38.487 0.078 0.000 1.177 5 N HN 0.224 nan 8.380 nan 0.000 0.490 6 V N 2.470 122.431 119.914 0.078 0.000 2.531 6 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 6 V C -0.131 176.001 176.094 0.063 0.000 1.034 6 V CA -0.773 61.578 62.300 0.085 0.000 0.865 6 V CB 2.236 34.121 31.823 0.103 0.000 0.995 6 V HN 0.270 nan 8.190 nan 0.000 0.424 7 V N 6.189 126.149 119.914 0.076 0.000 2.398 7 V HA 0.498 4.618 4.120 -0.000 0.000 0.286 7 V C -0.090 176.048 176.094 0.074 0.000 1.026 7 V CA -0.456 61.880 62.300 0.059 0.000 0.868 7 V CB 1.788 33.641 31.823 0.050 0.000 0.982 7 V HN 0.667 nan 8.190 nan 0.000 0.443 8 I N 5.504 126.108 120.570 0.057 0.000 2.304 8 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 8 I C -0.122 175.974 176.117 -0.034 0.000 1.018 8 I CA -0.118 61.209 61.300 0.044 0.000 1.260 8 I CB 0.744 38.788 38.000 0.073 0.000 1.390 8 I HN 0.594 nan 8.210 nan 0.000 0.475 9 N N 4.941 123.600 118.700 -0.069 0.000 2.269 9 N HA 0.631 5.371 4.740 -0.000 0.000 0.304 9 N C -0.802 174.466 175.510 -0.403 0.000 1.072 9 N CA -0.513 52.395 53.050 -0.236 0.000 0.802 9 N CB 2.509 40.837 38.487 -0.266 0.000 1.348 9 N HN 0.581 nan 8.380 nan 0.000 0.484 10 A N 1.638 124.155 122.820 -0.504 0.000 2.312 10 A HA 0.670 4.990 4.320 -0.000 0.000 0.326 10 A C -1.449 175.712 177.584 -0.705 0.000 1.172 10 A CA -0.350 51.409 52.037 -0.464 0.000 0.821 10 A CB 0.283 19.171 19.000 -0.187 0.000 1.166 10 A HN 0.638 nan 8.150 nan 0.000 0.493 11 Y N 0.871 121.016 120.300 -0.258 0.000 2.327 11 Y HA 0.338 4.888 4.550 -0.000 0.000 0.325 11 Y C -0.377 175.496 175.900 -0.045 0.000 0.999 11 Y CA -0.714 57.309 58.100 -0.129 0.000 1.195 11 Y CB 2.070 40.451 38.460 -0.132 0.000 1.132 11 Y HN 0.648 nan 8.280 nan 0.000 0.455 12 D N 3.080 123.623 120.400 0.239 0.000 2.472 12 D HA 0.249 4.888 4.640 -0.000 0.000 0.234 12 D C -0.913 175.504 176.300 0.195 0.000 1.088 12 D CA -0.135 54.067 54.000 0.335 0.000 0.882 12 D CB 0.936 41.906 40.800 0.283 0.000 1.037 12 D HN 0.450 nan 8.370 nan 0.000 0.520 13 T N 2.514 117.171 114.554 0.173 0.000 2.756 13 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 13 T C -0.113 174.638 174.700 0.085 0.000 0.985 13 T CA -0.494 61.672 62.100 0.110 0.000 0.955 13 T CB 1.341 70.259 68.868 0.083 0.000 0.930 13 T HN 0.101 nan 8.240 nan 0.000 0.451 14 T N 4.281 118.874 114.554 0.064 0.000 2.930 14 T HA 0.485 4.835 4.350 -0.000 0.000 0.313 14 T C -0.181 174.540 174.700 0.035 0.000 1.019 14 T CA -0.467 61.661 62.100 0.047 0.000 1.004 14 T CB 0.122 69.013 68.868 0.040 0.000 0.987 14 T HN 0.513 nan 8.240 nan 0.000 0.456 15 I N 5.448 126.036 120.570 0.029 0.000 2.623 15 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 15 I C -1.642 174.485 176.117 0.018 0.000 1.108 15 I CA -2.348 58.966 61.300 0.022 0.000 1.120 15 I CB 2.310 40.322 38.000 0.020 0.000 1.249 15 I HN 0.295 nan 8.210 nan 0.000 0.500 16 P HA -0.113 nan 4.420 nan 0.000 0.225 16 P C 0.279 177.585 177.300 0.011 0.000 1.148 16 P CA 1.281 64.389 63.100 0.013 0.000 0.779 16 P CB 0.497 32.204 31.700 0.011 0.000 0.780 17 E N -0.631 119.575 120.200 0.010 0.000 2.307 17 E HA 0.516 4.866 4.350 -0.000 0.000 0.280 17 E C -2.134 174.471 176.600 0.008 0.000 0.900 17 E CA -0.732 55.673 56.400 0.008 0.000 0.790 17 E CB 1.014 30.719 29.700 0.007 0.000 1.261 17 E HN -0.170 nan 8.360 nan 0.000 0.405 18 L N 4.762 125.990 121.223 0.007 0.000 2.446 18 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 18 L C -1.951 174.922 176.870 0.005 0.000 0.975 18 L CA -0.372 54.472 54.840 0.007 0.000 0.848 18 L CB 1.630 43.693 42.059 0.007 0.000 1.225 18 L HN 0.522 nan 8.230 nan 0.000 0.410 19 N N 4.767 123.470 118.700 0.005 0.000 2.518 19 N HA 0.467 5.207 4.740 -0.000 0.000 0.254 19 N C -1.867 173.645 175.510 0.003 0.000 0.979 19 N CA -0.170 52.883 53.050 0.004 0.000 0.930 19 N CB 1.711 40.200 38.487 0.004 0.000 1.152 19 N HN 0.370 nan 8.380 nan 0.000 0.505 20 V N 3.578 123.493 119.914 0.003 0.000 2.448 20 V HA 0.282 4.402 4.120 -0.000 0.000 0.295 20 V C 0.255 176.350 176.094 0.002 0.000 1.025 20 V CA -0.618 61.684 62.300 0.002 0.000 0.859 20 V CB 1.185 33.009 31.823 0.002 0.000 0.988 20 V HN 0.778 nan 8.190 nan 0.000 0.431 21 E N 3.673 123.874 120.200 0.002 0.000 2.440 21 E HA -0.293 4.057 4.350 -0.000 0.000 0.246 21 E C 1.235 177.836 176.600 0.001 0.000 1.165 21 E CA 0.638 57.039 56.400 0.001 0.000 0.726 21 E CB -1.353 28.348 29.700 0.001 0.000 1.271 21 E HN 1.479 nan 8.360 nan 0.000 0.397 22 G N -1.756 107.045 108.800 0.002 0.000 2.205 22 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 22 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 22 G C 0.400 175.301 174.900 0.001 0.000 0.980 22 G CA 0.158 45.259 45.100 0.002 0.000 0.632 22 G HN 0.416 nan 8.290 nan 0.000 0.533 23 V N 1.682 121.597 119.914 0.001 0.000 2.465 23 V HA 0.644 4.764 4.120 -0.000 0.000 0.279 23 V C 0.543 176.638 176.094 0.002 0.000 1.045 23 V CA 0.185 62.486 62.300 0.001 0.000 0.938 23 V CB 1.584 33.407 31.823 0.000 0.000 0.986 23 V HN 0.273 nan 8.190 nan 0.000 0.467 24 T N 4.314 118.869 114.554 0.002 0.000 2.855 24 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 24 T C -0.578 174.124 174.700 0.002 0.000 1.007 24 T CA -0.403 61.699 62.100 0.002 0.000 1.009 24 T CB 1.737 70.606 68.868 0.003 0.000 0.983 24 T HN 0.391 nan 8.240 nan 0.000 0.455 25 V N 3.658 123.574 119.914 0.003 0.000 2.577 25 V HA 0.498 4.618 4.120 -0.000 0.000 0.303 25 V C -0.340 175.758 176.094 0.005 0.000 1.042 25 V CA -1.004 61.298 62.300 0.004 0.000 0.872 25 V CB 1.965 33.790 31.823 0.003 0.000 0.998 25 V HN 0.745 nan 8.190 nan 0.000 0.423 26 K N 2.494 122.897 120.400 0.006 0.000 2.221 26 K HA 0.542 4.862 4.320 -0.000 0.000 0.243 26 K C -0.109 176.497 176.600 0.009 0.000 0.968 26 K CA -0.956 55.335 56.287 0.007 0.000 0.846 26 K CB 1.010 33.513 32.500 0.006 0.000 1.141 26 K HN 0.680 nan 8.250 nan 0.000 0.434 27 N N 1.197 119.903 118.700 0.010 0.000 2.688 27 N HA -0.210 4.530 4.740 -0.000 0.000 0.258 27 N C -0.937 174.582 175.510 0.015 0.000 1.016 27 N CA 0.797 53.855 53.050 0.012 0.000 0.747 27 N CB -1.242 37.251 38.487 0.011 0.000 0.895 27 N HN 0.493 nan 8.380 nan 0.000 0.543 28 I N 0.626 121.206 120.570 0.017 0.000 2.325 28 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 28 I C 0.921 177.055 176.117 0.029 0.000 1.019 28 I CA -0.222 61.090 61.300 0.020 0.000 1.302 28 I CB 1.148 39.158 38.000 0.017 0.000 1.401 28 I HN -0.018 nan 8.210 nan 0.000 0.485 29 R N 5.972 126.493 120.500 0.035 0.000 2.531 29 R HA 0.725 5.065 4.340 -0.000 0.000 0.293 29 R C -2.000 174.340 176.300 0.066 0.000 1.124 29 R CA -0.529 55.602 56.100 0.051 0.000 0.945 29 R CB 1.797 32.123 30.300 0.044 0.000 1.195 29 R HN 0.719 nan 8.270 nan 0.000 0.433 30 A N 4.691 127.563 122.820 0.086 0.000 2.427 30 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 30 A C -1.884 175.799 177.584 0.165 0.000 1.036 30 A CA -0.633 51.463 52.037 0.099 0.000 0.701 30 A CB 1.209 20.237 19.000 0.048 0.000 1.250 30 A HN 0.532 nan 8.150 nan 0.000 0.412 31 F N 3.471 123.441 119.950 0.034 0.000 2.493 31 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 31 F C -0.642 175.186 175.800 0.047 0.000 1.126 31 F CA -0.623 57.400 58.000 0.039 0.000 0.937 31 F CB 1.440 40.447 39.000 0.013 0.000 1.146 31 F HN 0.617 nan 8.300 nan 0.000 0.442 32 N N 3.848 122.089 118.700 -0.765 0.000 2.591 32 N HA 0.496 5.236 4.740 -0.000 0.000 0.263 32 N C -2.008 173.178 175.510 -0.540 0.000 1.308 32 N CA -0.557 52.187 53.050 -0.511 0.000 0.837 32 N CB 2.736 41.125 38.487 -0.163 0.000 1.548 32 N HN 0.303 nan 8.380 nan 0.000 0.493 33 V N 1.976 121.672 119.914 -0.363 0.000 2.448 33 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 33 V C -0.275 175.684 176.094 -0.224 0.000 1.025 33 V CA -0.568 61.502 62.300 -0.384 0.000 0.859 33 V CB 1.709 33.164 31.823 -0.612 0.000 0.988 33 V HN 0.414 nan 8.190 nan 0.000 0.431 34 L N 3.769 124.963 121.223 -0.049 0.000 2.354 34 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 34 L C -0.542 176.401 176.870 0.122 0.000 1.005 34 L CA -0.797 54.097 54.840 0.091 0.000 0.819 34 L CB 2.261 44.406 42.059 0.143 0.000 1.311 34 L HN 0.504 nan 8.230 nan 0.000 0.423 35 N N 1.408 120.223 118.700 0.193 0.000 2.426 35 N HA 0.357 5.097 4.740 -0.000 0.000 0.275 35 N C -1.201 174.399 175.510 0.151 0.000 1.019 35 N CA -0.315 52.863 53.050 0.213 0.000 0.941 35 N CB 1.208 39.854 38.487 0.265 0.000 1.123 35 N HN 0.487 nan 8.380 nan 0.000 0.486 36 E N 2.513 122.794 120.200 0.135 0.000 2.220 36 E HA 0.302 4.652 4.350 -0.000 0.000 0.256 36 E C -2.367 174.293 176.600 0.101 0.000 0.881 36 E CA -1.702 54.762 56.400 0.107 0.000 0.766 36 E CB 2.198 31.961 29.700 0.104 0.000 1.187 36 E HN 0.410 nan 8.360 nan 0.000 0.419 37 P HA 0.121 nan 4.420 nan 0.000 0.276 37 P C -0.209 177.140 177.300 0.082 0.000 1.261 37 P CA -0.183 62.962 63.100 0.075 0.000 0.800 37 P CB 1.389 33.126 31.700 0.061 0.000 1.066 38 E N -0.715 119.524 120.200 0.065 0.000 2.190 38 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 38 E C 0.056 176.679 176.600 0.039 0.000 0.978 38 E CA 0.896 57.336 56.400 0.067 0.000 0.839 38 E CB 0.005 29.737 29.700 0.054 0.000 0.787 38 E HN 0.466 nan 8.360 nan 0.000 0.473 39 T N 1.687 116.250 114.554 0.015 0.000 2.794 39 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 39 T C -0.332 174.321 174.700 -0.079 0.000 0.987 39 T CA -0.403 61.691 62.100 -0.011 0.000 0.993 39 T CB 1.135 70.003 68.868 0.001 0.000 0.939 39 T HN -0.033 nan 8.240 nan 0.000 0.449 40 L N 3.405 124.550 121.223 -0.130 0.000 2.349 40 L HA 0.643 4.983 4.340 -0.000 0.000 0.278 40 L C -0.735 176.032 176.870 -0.172 0.000 0.996 40 L CA -1.110 53.510 54.840 -0.366 0.000 0.825 40 L CB 1.797 43.521 42.059 -0.558 0.000 1.243 40 L HN 0.338 nan 8.230 nan 0.000 0.412 41 V N 4.160 124.019 119.914 -0.092 0.000 2.459 41 V HA 0.661 4.781 4.120 -0.000 0.000 0.295 41 V C 0.020 176.209 176.094 0.159 0.000 1.029 41 V CA -0.580 61.754 62.300 0.057 0.000 0.874 41 V CB 2.105 33.971 31.823 0.072 0.000 0.985 41 V HN 0.571 nan 8.190 nan 0.000 0.438 42 V N 2.346 122.353 119.914 0.155 0.000 3.182 42 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 42 V C -0.839 175.326 176.094 0.118 0.000 1.240 42 V CA -1.262 61.137 62.300 0.166 0.000 1.063 42 V CB 2.327 34.251 31.823 0.168 0.000 1.076 42 V HN 0.734 nan 8.190 nan 0.000 0.446 43 K N 0.956 121.409 120.400 0.087 0.000 2.110 43 K HA 0.457 4.777 4.320 -0.000 0.000 0.263 43 K C -0.465 176.176 176.600 0.068 0.000 0.975 43 K CA -0.731 55.599 56.287 0.072 0.000 0.895 43 K CB 1.655 34.184 32.500 0.049 0.000 1.060 43 K HN 0.764 nan 8.250 nan 0.000 0.448 44 K N 0.761 121.212 120.400 0.084 0.000 2.484 44 K HA -0.075 4.245 4.320 -0.000 0.000 0.280 44 K C 0.708 177.341 176.600 0.055 0.000 1.013 44 K CA 1.358 57.700 56.287 0.092 0.000 1.029 44 K CB 0.027 32.591 32.500 0.106 0.000 0.902 44 K HN 0.820 nan 8.250 nan 0.000 0.481 45 G N 3.082 111.908 108.800 0.043 0.000 2.241 45 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 45 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 45 G C -0.288 174.600 174.900 -0.020 0.000 0.998 45 G CA 0.174 45.284 45.100 0.017 0.000 0.621 45 G HN 0.729 nan 8.290 nan 0.000 0.519 46 D N 1.441 121.822 120.400 -0.031 0.000 2.443 46 D HA 0.511 5.151 4.640 -0.000 0.000 0.239 46 D C 0.762 176.981 176.300 -0.135 0.000 1.136 46 D CA 1.033 54.994 54.000 -0.064 0.000 0.879 46 D CB 1.110 41.884 40.800 -0.043 0.000 1.195 46 D HN 0.790 nan 8.370 nan 0.000 0.443 47 A N 2.509 125.248 122.820 -0.136 0.000 2.302 47 A HA 0.418 4.738 4.320 -0.000 0.000 0.295 47 A C -0.147 177.278 177.584 -0.265 0.000 1.235 47 A CA -0.559 51.363 52.037 -0.191 0.000 0.876 47 A CB 0.389 19.313 19.000 -0.126 0.000 1.133 47 A HN 0.340 nan 8.150 nan 0.000 0.533 48 V N 3.732 123.352 119.914 -0.490 0.000 2.472 48 V HA 0.410 4.530 4.120 -0.000 0.000 0.290 48 V C 0.040 175.883 176.094 -0.419 0.000 1.037 48 V CA -0.415 61.568 62.300 -0.529 0.000 0.908 48 V CB 1.480 32.700 31.823 -1.006 0.000 0.985 48 V HN 0.877 nan 8.190 nan 0.000 0.454 49 K N 3.743 124.046 120.400 -0.163 0.000 2.578 49 K HA 0.663 4.983 4.320 -0.000 0.000 0.250 49 K C -1.678 174.954 176.600 0.053 0.000 0.955 49 K CA -0.630 55.615 56.287 -0.071 0.000 0.825 49 K CB 2.438 34.889 32.500 -0.081 0.000 1.151 49 K HN 0.389 nan 8.250 nan 0.000 0.432 50 V N 3.063 123.019 119.914 0.071 0.000 2.350 50 V HA 0.189 4.309 4.120 -0.000 0.000 0.285 50 V C -0.140 175.929 176.094 -0.042 0.000 1.014 50 V CA -1.011 61.336 62.300 0.078 0.000 0.831 50 V CB 1.584 33.437 31.823 0.051 0.000 1.000 50 V HN 0.493 nan 8.190 nan 0.000 0.433 51 V N 6.171 126.079 119.914 -0.009 0.000 2.356 51 V HA 0.189 4.309 4.120 -0.000 0.000 0.258 51 V C 0.233 176.289 176.094 -0.063 0.000 1.065 51 V CA -0.186 62.091 62.300 -0.039 0.000 0.935 51 V CB 1.225 33.041 31.823 -0.011 0.000 1.061 51 V HN 0.626 nan 8.190 nan 0.000 0.484 52 V N 5.342 125.179 119.914 -0.128 0.000 2.364 52 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 52 V C 0.341 176.400 176.094 -0.059 0.000 1.036 52 V CA -0.403 61.818 62.300 -0.132 0.000 0.880 52 V CB 1.374 33.028 31.823 -0.281 0.000 0.991 52 V HN 0.909 nan 8.190 nan 0.000 0.460 53 E N 5.016 125.204 120.200 -0.020 0.000 2.134 53 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 53 E C -0.216 176.388 176.600 0.007 0.000 0.959 53 E CA -0.401 55.996 56.400 -0.006 0.000 0.783 53 E CB 0.740 30.441 29.700 0.001 0.000 1.095 53 E HN 0.759 nan 8.360 nan 0.000 0.399 54 N N 4.817 123.522 118.700 0.008 0.000 2.469 54 N HA 0.080 4.820 4.740 -0.000 0.000 0.239 54 N C 0.207 175.718 175.510 0.001 0.000 1.053 54 N CA -0.168 52.893 53.050 0.018 0.000 0.937 54 N CB 0.441 38.947 38.487 0.032 0.000 1.163 54 N HN 0.394 nan 8.380 nan 0.000 0.509 55 K N 1.068 121.459 120.400 -0.016 0.000 2.387 55 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 55 K C 0.514 177.081 176.600 -0.055 0.000 1.022 55 K CA -0.156 56.110 56.287 -0.035 0.000 1.128 55 K CB 0.444 32.916 32.500 -0.047 0.000 0.853 55 K HN 0.344 nan 8.250 nan 0.000 0.523 56 S N 1.884 117.557 115.700 -0.046 0.000 2.585 56 S HA 0.114 4.584 4.470 -0.000 0.000 0.273 56 S C -1.459 173.137 174.600 -0.007 0.000 1.339 56 S CA -1.417 56.755 58.200 -0.047 0.000 1.028 56 S CB 0.738 63.919 63.200 -0.033 0.000 0.906 56 S HN 0.025 nan 8.310 nan 0.000 0.528 57 P HA 0.082 nan 4.420 nan 0.000 0.230 57 P C 0.381 177.701 177.300 0.032 0.000 1.158 57 P CA 0.686 63.795 63.100 0.015 0.000 0.769 57 P CB -0.400 31.310 31.700 0.017 0.000 0.807 58 I N -5.207 115.397 120.570 0.056 0.000 3.108 58 I HA 0.493 4.663 4.170 -0.000 0.000 0.312 58 I C -0.454 175.732 176.117 0.115 0.000 1.095 58 I CA -1.456 59.896 61.300 0.086 0.000 1.000 58 I CB 1.958 40.026 38.000 0.113 0.000 1.229 58 I HN -0.427 nan 8.210 nan 0.000 0.454 59 S N 2.168 117.939 115.700 0.118 0.000 2.552 59 S HA 0.149 4.619 4.470 -0.000 0.000 0.289 59 S C -0.254 174.445 174.600 0.164 0.000 1.304 59 S CA -0.239 58.024 58.200 0.105 0.000 1.063 59 S CB -0.084 63.157 63.200 0.068 0.000 0.848 59 S HN 0.478 nan 8.310 nan 0.000 0.499 60 E N 0.875 121.157 120.200 0.138 0.000 2.277 60 E HA 0.577 4.927 4.350 -0.000 0.000 0.266 60 E C 0.153 176.818 176.600 0.109 0.000 0.901 60 E CA -0.627 55.889 56.400 0.194 0.000 0.782 60 E CB 2.038 31.883 29.700 0.240 0.000 1.228 60 E HN 0.663 nan 8.360 nan 0.000 0.424 61 G N 0.480 109.319 108.800 0.066 0.000 2.441 61 G HA2 0.610 4.570 3.960 -0.000 0.000 0.334 61 G HA3 0.610 4.570 3.960 -0.000 0.000 0.334 61 G C -1.482 173.417 174.900 -0.002 0.000 1.161 61 G CA -0.447 44.627 45.100 -0.043 0.000 0.935 61 G HN 0.286 nan 8.290 nan 0.000 0.488 62 F N 1.275 121.097 119.950 -0.213 0.000 2.671 62 F HA 0.591 5.118 4.527 -0.000 0.000 0.332 62 F C -0.295 175.316 175.800 -0.315 0.000 1.189 62 F CA -0.523 57.353 58.000 -0.206 0.000 0.988 62 F CB 1.855 40.804 39.000 -0.084 0.000 1.258 62 F HN 0.410 nan 8.300 nan 0.000 0.471 63 S N 6.415 121.671 115.700 -0.740 0.000 2.536 63 S HA 0.730 5.200 4.470 -0.000 0.000 0.287 63 S C -0.893 173.407 174.600 -0.500 0.000 1.101 63 S CA -0.620 57.167 58.200 -0.688 0.000 0.950 63 S CB 1.948 64.430 63.200 -1.196 0.000 1.056 63 S HN 0.492 nan 8.310 nan 0.000 0.481 64 I N 2.392 122.825 120.570 -0.229 0.000 2.595 64 I HA 0.202 4.372 4.170 -0.000 0.000 0.276 64 I C -0.150 175.943 176.117 -0.041 0.000 1.109 64 I CA -0.484 60.777 61.300 -0.066 0.000 1.084 64 I CB 1.543 39.467 38.000 -0.127 0.000 1.206 64 I HN 0.499 nan 8.210 nan 0.000 0.486 65 D N 3.846 124.301 120.400 0.091 0.000 2.149 65 D HA -0.228 4.411 4.640 -0.000 0.000 0.194 65 D C 2.179 178.391 176.300 -0.148 0.000 1.001 65 D CA 1.837 55.855 54.000 0.031 0.000 0.849 65 D CB 0.212 41.082 40.800 0.117 0.000 0.939 65 D HN 0.667 nan 8.370 nan 0.000 0.449 66 A N 0.161 122.796 122.820 -0.309 0.000 1.986 66 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 66 A C 1.438 178.441 177.584 -0.968 0.000 1.171 66 A CA 1.167 52.759 52.037 -0.741 0.000 0.640 66 A CB -0.709 17.457 19.000 -1.389 0.000 0.811 66 A HN 0.267 nan 8.150 nan 0.000 0.451 67 F N -0.929 118.838 119.950 -0.305 0.000 2.772 67 F HA 0.440 4.967 4.527 -0.000 0.000 0.302 67 F C 1.539 177.225 175.800 -0.190 0.000 1.136 67 F CA 0.123 57.969 58.000 -0.256 0.000 1.322 67 F CB 0.019 38.792 39.000 -0.379 0.000 0.967 67 F HN 0.256 nan 8.300 nan 0.000 0.513 68 G N 0.991 109.754 108.800 -0.061 0.000 2.296 68 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.282 68 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.282 68 G C 0.010 174.888 174.900 -0.036 0.000 1.014 68 G CA 0.246 45.327 45.100 -0.032 0.000 0.812 68 G HN 0.234 nan 8.290 nan 0.000 0.508 69 V N 0.098 119.961 119.914 -0.083 0.000 2.432 69 V HA 0.574 4.694 4.120 -0.000 0.000 0.271 69 V C 0.442 176.481 176.094 -0.091 0.000 1.046 69 V CA 0.397 62.647 62.300 -0.083 0.000 0.945 69 V CB 1.647 33.370 31.823 -0.166 0.000 0.992 69 V HN 0.521 nan 8.190 nan 0.000 0.471 70 Q N 3.822 123.585 119.800 -0.063 0.000 3.025 70 Q HA 0.309 4.649 4.340 -0.000 0.000 0.216 70 Q C -1.097 174.864 176.000 -0.065 0.000 0.828 70 Q CA -0.331 55.401 55.803 -0.118 0.000 0.806 70 Q CB 1.147 29.803 28.738 -0.136 0.000 1.423 70 Q HN 0.756 nan 8.270 nan 0.000 0.455 71 E N 1.057 121.242 120.200 -0.026 0.000 2.264 71 E HA 0.585 4.935 4.350 -0.000 0.000 0.260 71 E C -0.935 175.655 176.600 -0.016 0.000 0.961 71 E CA -0.919 55.479 56.400 -0.003 0.000 0.834 71 E CB 2.485 32.204 29.700 0.031 0.000 1.230 71 E HN 0.301 nan 8.360 nan 0.000 0.412 72 V N 2.385 122.292 119.914 -0.011 0.000 2.419 72 V HA 0.263 4.383 4.120 -0.000 0.000 0.287 72 V C -0.719 175.380 176.094 0.008 0.000 1.017 72 V CA -0.633 61.662 62.300 -0.008 0.000 0.844 72 V CB 1.057 32.867 31.823 -0.022 0.000 1.011 72 V HN 0.434 nan 8.190 nan 0.000 0.429 73 I N 4.905 125.491 120.570 0.026 0.000 2.315 73 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 73 I C 0.665 176.800 176.117 0.030 0.000 1.006 73 I CA -0.178 61.135 61.300 0.021 0.000 1.265 73 I CB 0.905 38.917 38.000 0.021 0.000 1.387 73 I HN 0.435 nan 8.210 nan 0.000 0.475 74 K N 4.013 124.425 120.400 0.020 0.000 2.319 74 K HA 0.472 4.792 4.320 -0.000 0.000 0.265 74 K C 0.254 176.869 176.600 0.026 0.000 1.000 74 K CA -0.527 55.775 56.287 0.024 0.000 0.943 74 K CB 0.430 32.939 32.500 0.015 0.000 0.950 74 K HN 0.735 nan 8.250 nan 0.000 0.485 75 A N 1.352 124.189 122.820 0.030 0.000 2.561 75 A HA 0.279 4.599 4.320 -0.000 0.000 0.251 75 A C 1.271 178.863 177.584 0.012 0.000 1.062 75 A CA 0.860 52.911 52.037 0.024 0.000 0.761 75 A CB -1.019 17.996 19.000 0.025 0.000 0.986 75 A HN 0.935 nan 8.150 nan 0.000 0.510 76 G N 1.367 110.171 108.800 0.007 0.000 2.179 76 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 76 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 76 G C 0.240 175.141 174.900 0.001 0.000 0.977 76 G CA 0.676 45.776 45.100 0.001 0.000 0.641 76 G HN 1.123 nan 8.290 nan 0.000 0.533 77 E N 0.322 120.524 120.200 0.003 0.000 2.283 77 E HA 0.622 4.972 4.350 -0.000 0.000 0.267 77 E C -0.590 176.007 176.600 -0.005 0.000 1.045 77 E CA -0.155 56.244 56.400 -0.001 0.000 0.884 77 E CB 0.825 30.526 29.700 0.001 0.000 1.106 77 E HN 0.076 nan 8.360 nan 0.000 0.408 78 T N 3.058 117.605 114.554 -0.011 0.000 2.840 78 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 78 T C -0.947 173.737 174.700 -0.026 0.000 0.991 78 T CA -0.638 61.450 62.100 -0.019 0.000 0.964 78 T CB 1.103 69.962 68.868 -0.016 0.000 0.954 78 T HN 0.358 nan 8.240 nan 0.000 0.438 79 K N 2.148 122.523 120.400 -0.041 0.000 2.324 79 K HA 0.585 4.905 4.320 -0.000 0.000 0.253 79 K C -0.731 175.828 176.600 -0.067 0.000 0.932 79 K CA -0.489 55.770 56.287 -0.047 0.000 0.799 79 K CB 1.356 33.830 32.500 -0.044 0.000 1.154 79 K HN 0.433 nan 8.250 nan 0.000 0.425 80 T N 4.725 119.249 114.554 -0.049 0.000 2.771 80 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 80 T C -0.169 174.509 174.700 -0.036 0.000 0.954 80 T CA -0.347 61.724 62.100 -0.048 0.000 1.045 80 T CB 0.118 68.966 68.868 -0.033 0.000 0.917 80 T HN 0.409 nan 8.240 nan 0.000 0.484 81 I N 3.660 124.206 120.570 -0.040 0.000 2.378 81 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 81 I C 0.298 176.486 176.117 0.118 0.000 0.992 81 I CA -0.555 60.764 61.300 0.032 0.000 1.154 81 I CB 1.506 39.496 38.000 -0.017 0.000 1.315 81 I HN 0.624 nan 8.210 nan 0.000 0.448 82 S N 6.232 122.020 115.700 0.147 0.000 2.542 82 S HA 0.909 5.379 4.470 -0.000 0.000 0.293 82 S C -0.741 173.995 174.600 0.226 0.000 1.089 82 S CA -0.642 57.611 58.200 0.088 0.000 0.961 82 S CB 2.162 65.356 63.200 -0.009 0.000 1.062 82 S HN 0.562 nan 8.310 nan 0.000 0.483 83 F N -2.210 117.720 119.950 -0.032 0.000 2.807 83 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 83 F C -1.241 174.492 175.800 -0.111 0.000 1.162 83 F CA -0.969 56.998 58.000 -0.053 0.000 0.910 83 F CB 0.821 39.791 39.000 -0.050 0.000 1.314 83 F HN 0.468 nan 8.300 nan 0.000 0.454 84 T N 1.688 116.230 114.554 -0.019 0.000 2.771 84 T HA 0.645 4.994 4.350 -0.000 0.000 0.281 84 T C 0.070 174.686 174.700 -0.139 0.000 0.982 84 T CA -0.132 61.891 62.100 -0.130 0.000 0.978 84 T CB 1.324 70.179 68.868 -0.022 0.000 0.930 84 T HN 0.933 nan 8.240 nan 0.000 0.447 85 A N 3.065 125.711 122.820 -0.289 0.000 2.981 85 A HA 0.250 4.570 4.320 -0.000 0.000 0.280 85 A C 1.146 178.744 177.584 0.023 0.000 1.743 85 A CA -0.638 51.189 52.037 -0.350 0.000 1.430 85 A CB -0.753 18.111 19.000 -0.227 0.000 1.085 85 A HN 0.884 nan 8.150 nan 0.000 0.597 86 D N 0.272 120.792 120.400 0.200 0.000 2.349 86 D HA 0.023 4.663 4.640 -0.000 0.000 0.224 86 D C 0.251 176.710 176.300 0.265 0.000 1.029 86 D CA 0.802 54.930 54.000 0.214 0.000 0.879 86 D CB 0.055 40.968 40.800 0.188 0.000 0.906 86 D HN 0.440 nan 8.370 nan 0.000 0.528 87 K N 0.166 120.816 120.400 0.418 0.000 2.471 87 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 87 K C -1.013 175.871 176.600 0.472 0.000 0.938 87 K CA -0.941 55.553 56.287 0.345 0.000 0.796 87 K CB 2.515 35.128 32.500 0.188 0.000 1.161 87 K HN 0.052 nan 8.250 nan 0.000 0.425 88 A N 1.929 124.959 122.820 0.350 0.000 2.371 88 A HA 0.799 5.119 4.320 -0.000 0.000 0.257 88 A C 0.472 178.257 177.584 0.336 0.000 1.089 88 A CA 0.722 52.952 52.037 0.321 0.000 0.794 88 A CB 0.404 19.510 19.000 0.177 0.000 1.029 88 A HN 0.886 nan 8.150 nan 0.000 0.488 89 G N -0.822 108.098 108.800 0.199 0.000 2.320 89 G HA2 0.583 4.543 3.960 -0.000 0.000 0.274 89 G HA3 0.583 4.543 3.960 -0.000 0.000 0.274 89 G C -0.700 173.911 174.900 -0.481 0.000 1.324 89 G CA -0.018 44.955 45.100 -0.212 0.000 0.957 89 G HN 2.106 nan 8.290 nan 0.000 0.481 90 A N -0.542 121.747 122.820 -0.885 0.000 2.343 90 A HA 0.890 5.209 4.320 -0.000 0.000 0.308 90 A C -1.293 175.747 177.584 -0.906 0.000 1.092 90 A CA -0.502 51.174 52.037 -0.601 0.000 0.751 90 A CB 0.650 19.480 19.000 -0.283 0.000 1.203 90 A HN 1.247 nan 8.150 nan 0.000 0.452 91 F N 0.825 120.811 119.950 0.060 0.000 2.547 91 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 91 F C 0.693 176.512 175.800 0.032 0.000 1.121 91 F CA -0.553 57.470 58.000 0.038 0.000 0.911 91 F CB 2.144 41.191 39.000 0.077 0.000 1.179 91 F HN 0.428 nan 8.300 nan 0.000 0.443 92 T N 4.244 118.884 114.554 0.144 0.000 2.928 92 T HA 0.320 4.670 4.350 -0.000 0.000 0.305 92 T C 0.160 174.966 174.700 0.177 0.000 1.035 92 T CA 0.167 62.325 62.100 0.097 0.000 1.145 92 T CB 0.112 68.974 68.868 -0.011 0.000 0.963 92 T HN 0.337 nan 8.240 nan 0.000 0.545 93 I N 5.330 125.946 120.570 0.077 0.000 2.330 93 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 93 I C -0.093 176.004 176.117 -0.032 0.000 1.001 93 I CA -0.742 60.491 61.300 -0.111 0.000 1.193 93 I CB 0.636 38.480 38.000 -0.261 0.000 1.345 93 I HN 0.668 nan 8.210 nan 0.000 0.461 94 W N 5.634 126.723 121.300 -0.353 0.000 3.032 94 W HA 0.536 5.196 4.660 -0.000 0.000 0.341 94 W C -1.468 174.844 176.519 -0.346 0.000 1.202 94 W CA -2.023 55.136 57.345 -0.310 0.000 1.132 94 W CB 0.727 30.067 29.460 -0.201 0.000 1.465 94 W HN 0.442 nan 8.180 nan 0.000 0.576 95 C N 4.452 123.573 119.300 -0.299 0.000 2.273 95 C HA 0.250 4.710 4.460 -0.000 0.000 0.328 95 C C 1.441 176.280 174.990 -0.253 0.000 1.275 95 C CA -0.300 58.467 59.018 -0.418 0.000 1.704 95 C CB 0.266 27.693 27.740 -0.521 0.000 2.326 95 C HN 0.626 nan 8.230 nan 0.000 0.517 96 Q N 5.047 124.546 119.800 -0.502 0.000 2.365 96 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 96 Q C 0.697 176.617 176.000 -0.133 0.000 0.929 96 Q CA 0.925 56.532 55.803 -0.327 0.000 0.948 96 Q CB -0.114 28.300 28.738 -0.541 0.000 1.043 96 Q HN 0.924 nan 8.270 nan 0.000 0.505 97 L N -0.717 120.363 121.223 -0.237 0.000 2.425 97 L HA 0.269 4.609 4.340 -0.000 0.000 0.215 97 L C 0.319 176.992 176.870 -0.329 0.000 1.065 97 L CA 0.259 54.885 54.840 -0.356 0.000 0.842 97 L CB 0.102 41.789 42.059 -0.619 0.000 1.033 97 L HN 0.188 nan 8.230 nan 0.000 0.474 98 H N -1.288 117.861 119.070 0.132 0.000 2.771 98 H HA 0.384 4.940 4.556 -0.000 0.000 0.367 98 H C -2.376 173.043 175.328 0.151 0.000 1.172 98 H CA -2.246 53.895 56.048 0.156 0.000 1.186 98 H CB 0.723 30.612 29.762 0.212 0.000 1.790 98 H HN -0.230 nan 8.280 nan 0.000 0.556 99 P HA -0.010 nan 4.420 nan 0.000 0.264 99 P C 0.187 177.595 177.300 0.180 0.000 1.193 99 P CA 0.010 63.219 63.100 0.182 0.000 0.763 99 P CB 0.791 32.581 31.700 0.151 0.000 0.810 100 K N 2.390 122.867 120.400 0.128 0.000 2.281 100 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 100 K C 1.157 177.813 176.600 0.094 0.000 1.046 100 K CA 1.159 57.509 56.287 0.105 0.000 0.938 100 K CB -0.217 32.307 32.500 0.041 0.000 0.737 100 K HN 0.556 nan 8.250 nan 0.000 0.458 101 N N 0.368 119.119 118.700 0.085 0.000 2.322 101 N HA -0.035 4.705 4.740 -0.000 0.000 0.194 101 N C 1.038 176.599 175.510 0.085 0.000 1.126 101 N CA 0.311 53.402 53.050 0.069 0.000 0.845 101 N CB 0.278 38.793 38.487 0.047 0.000 0.976 101 N HN 0.054 nan 8.380 nan 0.000 0.475 102 I N 0.373 121.017 120.570 0.124 0.000 3.196 102 I HA 0.056 4.226 4.170 -0.000 0.000 0.248 102 I C 0.542 176.732 176.117 0.121 0.000 1.105 102 I CA 0.461 61.832 61.300 0.120 0.000 1.482 102 I CB -1.034 37.073 38.000 0.178 0.000 1.400 102 I HN 0.223 nan 8.210 nan 0.000 0.464 103 H N 3.027 122.148 119.070 0.084 0.000 2.818 103 H HA 0.387 4.943 4.556 -0.000 0.000 0.269 103 H C -0.185 175.197 175.328 0.089 0.000 1.277 103 H CA -0.522 55.579 56.048 0.089 0.000 1.290 103 H CB 0.062 29.939 29.762 0.191 0.000 1.479 103 H HN 0.055 nan 8.280 nan 0.000 0.507 104 L N 6.342 127.726 121.223 0.268 0.000 2.525 104 L HA 0.065 4.404 4.340 -0.000 0.000 0.278 104 L C -1.899 175.056 176.870 0.143 0.000 1.218 104 L CA -1.677 53.258 54.840 0.157 0.000 0.878 104 L CB 0.161 42.278 42.059 0.097 0.000 1.127 104 L HN 0.584 nan 8.230 nan 0.000 0.492 105 P HA 0.285 nan 4.420 nan 0.000 0.276 105 P C -0.206 177.118 177.300 0.040 0.000 1.252 105 P CA -0.331 62.796 63.100 0.046 0.000 0.802 105 P CB 1.043 32.765 31.700 0.035 0.000 1.035 106 G N -0.598 108.216 108.800 0.023 0.000 3.211 106 G HA2 0.710 4.670 3.960 -0.000 0.000 0.262 106 G HA3 0.710 4.670 3.960 -0.000 0.000 0.262 106 G C -1.435 173.476 174.900 0.018 0.000 1.352 106 G CA -0.573 44.541 45.100 0.024 0.000 1.004 106 G HN 0.423 nan 8.290 nan 0.000 0.559 107 T N -0.160 114.409 114.554 0.025 0.000 2.933 107 T HA 0.469 4.819 4.350 -0.000 0.000 0.305 107 T C -1.550 173.193 174.700 0.071 0.000 1.092 107 T CA -0.328 61.798 62.100 0.044 0.000 1.008 107 T CB 1.905 70.786 68.868 0.022 0.000 1.102 107 T HN 0.578 nan 8.240 nan 0.000 0.469 108 L N 3.311 124.627 121.223 0.155 0.000 2.294 108 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 108 L C -0.915 176.128 176.870 0.288 0.000 1.015 108 L CA -0.372 54.602 54.840 0.224 0.000 0.831 108 L CB 0.680 42.943 42.059 0.340 0.000 1.217 108 L HN 0.484 nan 8.230 nan 0.000 0.420 109 N N 4.577 123.386 118.700 0.182 0.000 2.424 109 N HA 0.409 5.149 4.740 -0.000 0.000 0.271 109 N C -1.264 174.375 175.510 0.215 0.000 0.985 109 N CA -0.326 52.819 53.050 0.159 0.000 0.921 109 N CB 2.467 40.997 38.487 0.073 0.000 1.149 109 N HN 0.391 nan 8.380 nan 0.000 0.492 110 V N 2.622 122.713 119.914 0.296 0.000 2.313 110 V HA 0.220 4.340 4.120 -0.000 0.000 0.278 110 V C 0.387 176.600 176.094 0.198 0.000 1.017 110 V CA -0.800 61.671 62.300 0.285 0.000 0.823 110 V CB 1.587 33.676 31.823 0.443 0.000 1.010 110 V HN 0.325 nan 8.190 nan 0.000 0.443 111 V N 4.373 124.368 119.914 0.135 0.000 2.743 111 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 111 V C 0.751 176.899 176.094 0.090 0.000 1.057 111 V CA -0.284 62.073 62.300 0.096 0.000 1.006 111 V CB 1.754 33.620 31.823 0.072 0.000 1.024 111 V HN 0.887 nan 8.190 nan 0.000 0.473 112 E N 0.000 120.244 120.200 0.073 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 112 E CA 0.000 56.438 56.400 0.064 0.000 0.976 112 E CB 0.000 29.731 29.700 0.051 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440