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 3abv_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.596 174.600 -0.007 0.000 1.055 35 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 35 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 36 S N 1.892 117.589 115.700 -0.004 0.000 2.587 36 S HA 0.302 4.772 4.470 -0.000 0.000 0.260 36 S C 0.431 175.027 174.600 -0.006 0.000 1.353 36 S CA 0.106 58.304 58.200 -0.002 0.000 0.995 36 S CB 0.318 63.519 63.200 0.002 0.000 0.912 36 S HN 0.621 nan 8.310 nan 0.000 0.568 37 K N 1.434 121.832 120.400 -0.003 0.000 2.901 37 K HA 0.613 4.932 4.320 -0.000 0.000 0.199 37 K C 0.478 177.079 176.600 0.002 0.000 1.140 37 K CA -0.427 55.856 56.287 -0.007 0.000 1.030 37 K CB 0.488 32.982 32.500 -0.011 0.000 1.437 37 K HN 0.406 nan 8.250 nan 0.000 0.552 38 A N 1.315 124.135 122.820 0.000 0.000 1.930 38 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 38 A C 2.338 179.932 177.584 0.016 0.000 1.176 38 A CA 1.282 53.324 52.037 0.009 0.000 0.632 38 A CB -0.430 18.569 19.000 -0.001 0.000 0.819 38 A HN 0.669 nan 8.150 nan 0.000 0.445 39 A N 0.657 123.473 122.820 -0.007 0.000 1.908 39 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 39 A C 2.551 180.166 177.584 0.051 0.000 1.181 39 A CA 2.633 54.668 52.037 -0.003 0.000 0.627 39 A CB -0.993 17.987 19.000 -0.034 0.000 0.818 39 A HN 0.975 nan 8.150 nan 0.000 0.445 40 S N -0.378 115.334 115.700 0.020 0.000 2.371 40 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 40 S C 1.946 176.615 174.600 0.115 0.000 1.029 40 S CA 1.198 59.415 58.200 0.029 0.000 0.978 40 S CB -0.720 62.456 63.200 -0.041 0.000 0.833 40 S HN 0.407 nan 8.310 nan 0.000 0.466 41 L N 1.360 122.627 121.223 0.074 0.000 2.012 41 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 41 L C 3.076 179.965 176.870 0.032 0.000 1.073 41 L CA 2.116 56.994 54.840 0.064 0.000 0.748 41 L CB -0.767 41.319 42.059 0.044 0.000 0.891 41 L HN 0.550 nan 8.230 nan 0.000 0.431 42 H N -1.136 117.881 119.070 -0.090 0.000 2.319 42 H HA -0.308 4.248 4.556 -0.000 0.000 0.299 42 H C 2.121 177.280 175.328 -0.281 0.000 1.092 42 H CA 2.538 58.418 56.048 -0.279 0.000 1.302 42 H CB -0.375 29.217 29.762 -0.283 0.000 1.373 42 H HN 0.523 nan 8.280 nan 0.000 0.497 43 W N 1.991 123.163 121.300 -0.213 0.000 2.338 43 W HA -0.206 4.454 4.660 -0.000 0.000 0.304 43 W C 2.454 178.851 176.519 -0.203 0.000 1.212 43 W CA 2.722 59.947 57.345 -0.199 0.000 1.264 43 W CB -0.396 29.020 29.460 -0.075 0.000 1.142 43 W HN 0.119 nan 8.180 nan 0.000 0.512 44 T N -0.104 114.568 114.554 0.198 0.000 2.674 44 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 44 T C 1.924 176.536 174.700 -0.146 0.000 1.039 44 T CA 1.842 63.983 62.100 0.069 0.000 1.150 44 T CB -1.349 67.614 68.868 0.158 0.000 0.864 44 T HN 0.379 nan 8.240 nan 0.000 0.427 45 G N 1.569 110.259 108.800 -0.184 0.000 2.556 45 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 45 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 45 G C 1.432 176.261 174.900 -0.119 0.000 1.156 45 G CA 1.243 46.241 45.100 -0.169 0.000 0.766 45 G HN 0.558 nan 8.290 nan 0.000 0.583 46 E N 0.035 119.987 120.200 -0.413 0.000 2.049 46 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 46 E C 2.826 179.346 176.600 -0.134 0.000 1.007 46 E CA 1.022 57.304 56.400 -0.196 0.000 0.809 46 E CB -0.087 29.355 29.700 -0.429 0.000 0.749 46 E HN 0.260 nan 8.360 nan 0.000 0.450 47 R N 0.481 120.779 120.500 -0.335 0.000 2.115 47 R HA -0.049 4.290 4.340 -0.000 0.000 0.230 47 R C 2.395 178.611 176.300 -0.141 0.000 1.111 47 R CA 0.622 56.549 56.100 -0.289 0.000 0.976 47 R CB -0.976 29.056 30.300 -0.446 0.000 0.870 47 R HN 0.139 nan 8.270 nan 0.000 0.445 48 V N 1.757 121.617 119.914 -0.090 0.000 2.295 48 V HA -0.193 3.926 4.120 -0.000 0.000 0.246 48 V C 2.622 178.710 176.094 -0.011 0.000 1.049 48 V CA 1.952 64.236 62.300 -0.028 0.000 1.024 48 V CB -0.694 31.134 31.823 0.009 0.000 0.648 48 V HN 0.230 nan 8.190 nan 0.000 0.447 49 V N -2.859 117.076 119.914 0.035 0.000 2.719 49 V HA -0.098 4.021 4.120 -0.000 0.000 0.252 49 V C 2.234 178.272 176.094 -0.094 0.000 1.065 49 V CA 1.916 64.225 62.300 0.017 0.000 1.086 49 V CB -0.365 31.511 31.823 0.089 0.000 0.700 49 V HN 0.425 nan 8.190 nan 0.000 0.467 50 S N 1.545 117.172 115.700 -0.121 0.000 2.351 50 S HA -0.184 4.285 4.470 -0.000 0.000 0.220 50 S C 2.076 176.569 174.600 -0.178 0.000 1.035 50 S CA 2.185 60.236 58.200 -0.247 0.000 1.031 50 S CB -0.538 62.566 63.200 -0.160 0.000 0.928 50 S HN 0.948 nan 8.310 nan 0.000 0.433 51 V N 0.313 120.160 119.914 -0.111 0.000 2.490 51 V HA -0.074 4.046 4.120 -0.000 0.000 0.250 51 V C 2.062 178.116 176.094 -0.067 0.000 1.061 51 V CA 1.422 63.675 62.300 -0.078 0.000 1.064 51 V CB -0.862 30.928 31.823 -0.054 0.000 0.670 51 V HN 0.318 nan 8.190 nan 0.000 0.461 52 L N -0.291 120.893 121.223 -0.065 0.000 1.976 52 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 52 L C 2.381 179.213 176.870 -0.063 0.000 1.071 52 L CA 2.397 57.208 54.840 -0.048 0.000 0.746 52 L CB -0.754 41.285 42.059 -0.034 0.000 0.890 52 L HN 0.407 nan 8.230 nan 0.000 0.432 53 L N -0.920 120.241 121.223 -0.102 0.000 2.081 53 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 53 L C 2.300 179.113 176.870 -0.095 0.000 1.080 53 L CA 1.874 56.645 54.840 -0.114 0.000 0.754 53 L CB -0.841 41.092 42.059 -0.211 0.000 0.893 53 L HN 0.386 nan 8.230 nan 0.000 0.433 54 L N -0.430 120.732 121.223 -0.102 0.000 2.017 54 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 54 L C 2.332 179.172 176.870 -0.050 0.000 1.073 54 L CA 2.082 56.877 54.840 -0.074 0.000 0.745 54 L CB -1.293 40.723 42.059 -0.072 0.000 0.894 54 L HN 0.290 nan 8.230 nan 0.000 0.432 55 G N -0.726 108.048 108.800 -0.042 0.000 2.422 55 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 55 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 55 G C 1.574 176.463 174.900 -0.018 0.000 1.140 55 G CA 0.925 46.010 45.100 -0.025 0.000 0.775 55 G HN 0.424 nan 8.290 nan 0.000 0.545 56 L N 0.008 121.218 121.223 -0.022 0.000 2.291 56 L HA 0.143 4.483 4.340 -0.000 0.000 0.214 56 L C 2.716 179.581 176.870 -0.009 0.000 1.120 56 L CA 0.150 54.983 54.840 -0.012 0.000 0.799 56 L CB -0.139 41.913 42.059 -0.012 0.000 0.925 56 L HN 0.186 nan 8.230 nan 0.000 0.446 57 L N -0.213 120.998 121.223 -0.020 0.000 2.005 57 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 57 L C -0.110 176.760 176.870 0.001 0.000 1.072 57 L CA 1.285 56.112 54.840 -0.022 0.000 0.744 57 L CB -1.903 40.130 42.059 -0.044 0.000 0.895 57 L HN 0.240 nan 8.230 nan 0.000 0.433 58 P HA -0.051 nan 4.420 nan 0.000 0.220 58 P C 1.474 178.818 177.300 0.073 0.000 1.152 58 P CA 1.294 64.415 63.100 0.034 0.000 0.812 58 P CB 0.025 31.728 31.700 0.004 0.000 0.792 59 A N 0.399 123.240 122.820 0.036 0.000 1.940 59 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 59 A C 2.308 179.909 177.584 0.028 0.000 1.176 59 A CA 2.141 54.195 52.037 0.029 0.000 0.631 59 A CB -1.536 17.472 19.000 0.013 0.000 0.814 59 A HN 0.213 nan 8.150 nan 0.000 0.446 60 A N -1.774 121.065 122.820 0.031 0.000 1.929 60 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 60 A C 2.116 179.716 177.584 0.027 0.000 1.176 60 A CA 1.477 53.525 52.037 0.018 0.000 0.628 60 A CB -0.714 18.291 19.000 0.009 0.000 0.816 60 A HN 0.721 nan 8.150 nan 0.000 0.444 61 Y N 0.669 120.936 120.300 -0.056 0.000 2.163 61 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 61 Y C 1.875 177.750 175.900 -0.042 0.000 1.136 61 Y CA 1.954 60.017 58.100 -0.061 0.000 1.147 61 Y CB -0.226 38.191 38.460 -0.071 0.000 0.987 61 Y HN 0.203 nan 8.280 nan 0.000 0.509 62 L N -0.224 121.010 121.223 0.018 0.000 2.109 62 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 62 L C 0.533 177.345 176.870 -0.097 0.000 1.086 62 L CA 1.253 56.059 54.840 -0.056 0.000 0.760 62 L CB -0.373 41.719 42.059 0.055 0.000 0.910 62 L HN 0.158 nan 8.230 nan 0.000 0.437 63 N N 0.029 118.693 118.700 -0.060 0.000 2.841 63 N HA 0.224 4.964 4.740 -0.000 0.000 0.257 63 N C -2.712 172.766 175.510 -0.054 0.000 1.396 63 N CA -1.923 51.095 53.050 -0.053 0.000 0.823 63 N CB 0.840 39.312 38.487 -0.025 0.000 1.162 63 N HN -0.141 nan 8.380 nan 0.000 0.503 64 P HA 0.300 nan 4.420 nan 0.000 0.286 64 P C -0.444 176.823 177.300 -0.055 0.000 1.321 64 P CA -0.466 62.593 63.100 -0.068 0.000 0.790 64 P CB 0.283 31.927 31.700 -0.094 0.000 0.897 65 C N 0.133 119.409 119.300 -0.041 0.000 3.332 65 C HA 0.536 4.996 4.460 -0.000 0.000 0.329 65 C C 2.045 177.017 174.990 -0.030 0.000 1.434 65 C CA -0.257 58.740 59.018 -0.035 0.000 1.314 65 C CB 1.139 28.866 27.740 -0.023 0.000 1.664 65 C HN 0.430 nan 8.230 nan 0.000 0.457 66 S N 0.673 116.360 115.700 -0.021 0.000 2.365 66 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 66 S C 2.066 176.729 174.600 0.105 0.000 1.039 66 S CA 2.777 60.981 58.200 0.008 0.000 1.033 66 S CB -0.799 62.426 63.200 0.041 0.000 0.887 66 S HN 1.707 nan 8.310 nan 0.000 0.447 67 A N 0.559 123.441 122.820 0.103 0.000 1.978 67 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 67 A C 2.159 179.813 177.584 0.116 0.000 1.170 67 A CA 1.991 54.106 52.037 0.130 0.000 0.636 67 A CB -0.638 18.400 19.000 0.063 0.000 0.810 67 A HN 0.620 nan 8.150 nan 0.000 0.448 68 M N -0.575 119.058 119.600 0.054 0.000 2.288 68 M HA -0.015 4.465 4.480 -0.000 0.000 0.266 68 M C 1.194 177.503 176.300 0.015 0.000 1.072 68 M CA 1.369 56.689 55.300 0.033 0.000 1.132 68 M CB -0.262 32.342 32.600 0.006 0.000 1.386 68 M HN 0.308 nan 8.290 nan 0.000 0.432 69 D N -0.928 119.446 120.400 -0.043 0.000 2.123 69 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 69 D C 1.794 177.986 176.300 -0.180 0.000 0.992 69 D CA 1.616 55.523 54.000 -0.155 0.000 0.833 69 D CB -0.249 40.370 40.800 -0.302 0.000 0.954 69 D HN 0.454 nan 8.370 nan 0.000 0.455 70 Y N 1.108 121.428 120.300 0.034 0.000 2.206 70 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 70 Y C 2.802 178.764 175.900 0.103 0.000 1.123 70 Y CA 1.192 59.326 58.100 0.058 0.000 1.142 70 Y CB -0.518 37.971 38.460 0.049 0.000 1.006 70 Y HN -0.047 nan 8.280 nan 0.000 0.518 71 S N 0.002 115.837 115.700 0.225 0.000 2.400 71 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 71 S C 1.896 176.561 174.600 0.108 0.000 1.025 71 S CA 1.262 59.550 58.200 0.147 0.000 0.993 71 S CB -0.783 62.475 63.200 0.097 0.000 0.808 71 S HN 0.302 nan 8.310 nan 0.000 0.478 72 L N 1.821 123.093 121.223 0.082 0.000 2.109 72 L HA 0.260 4.600 4.340 -0.000 0.000 0.207 72 L C 2.659 179.577 176.870 0.081 0.000 1.086 72 L CA 1.358 56.230 54.840 0.053 0.000 0.760 72 L CB -1.212 40.859 42.059 0.020 0.000 0.910 72 L HN 0.369 nan 8.230 nan 0.000 0.437 73 A N -1.025 121.868 122.820 0.121 0.000 1.929 73 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 73 A C 2.401 180.196 177.584 0.351 0.000 1.176 73 A CA 1.430 53.577 52.037 0.183 0.000 0.628 73 A CB -0.826 18.244 19.000 0.115 0.000 0.816 73 A HN 0.465 nan 8.150 nan 0.000 0.444 74 A N 0.049 123.095 122.820 0.376 0.000 1.841 74 A HA 0.225 4.545 4.320 -0.000 0.000 0.214 74 A C 2.533 180.121 177.584 0.007 0.000 1.195 74 A CA 1.959 54.104 52.037 0.180 0.000 0.611 74 A CB -1.198 17.874 19.000 0.120 0.000 0.835 74 A HN 1.050 nan 8.150 nan 0.000 0.443 75 A N -0.874 121.963 122.820 0.028 0.000 1.940 75 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 75 A C 2.149 179.741 177.584 0.013 0.000 1.176 75 A CA 1.778 53.809 52.037 -0.009 0.000 0.631 75 A CB -0.572 18.425 19.000 -0.005 0.000 0.814 75 A HN 0.438 nan 8.150 nan 0.000 0.446 76 L N -0.081 121.171 121.223 0.048 0.000 2.005 76 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 76 L C 3.048 179.961 176.870 0.073 0.000 1.072 76 L CA 2.532 57.414 54.840 0.072 0.000 0.744 76 L CB -0.707 41.392 42.059 0.067 0.000 0.895 76 L HN 0.606 nan 8.230 nan 0.000 0.433 77 T N -2.623 111.969 114.554 0.062 0.000 2.777 77 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 77 T C 2.002 176.665 174.700 -0.063 0.000 1.040 77 T CA 1.221 63.339 62.100 0.031 0.000 1.141 77 T CB -0.727 68.193 68.868 0.087 0.000 0.868 77 T HN 0.220 nan 8.240 nan 0.000 0.444 78 L N 0.384 121.503 121.223 -0.173 0.000 1.970 78 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 78 L C 2.854 179.536 176.870 -0.312 0.000 1.071 78 L CA 2.463 57.067 54.840 -0.393 0.000 0.751 78 L CB -0.563 41.183 42.059 -0.522 0.000 0.889 78 L HN 0.393 nan 8.230 nan 0.000 0.432 79 H N -0.574 118.384 119.070 -0.188 0.000 2.352 79 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 79 H C 1.935 177.280 175.328 0.029 0.000 1.097 79 H CA 1.933 57.963 56.048 -0.030 0.000 1.311 79 H CB -0.472 29.285 29.762 -0.008 0.000 1.377 79 H HN 0.368 nan 8.280 nan 0.000 0.504 80 G N -1.147 107.632 108.800 -0.035 0.000 2.418 80 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 80 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 80 G C 1.662 176.567 174.900 0.008 0.000 1.158 80 G CA 1.131 46.203 45.100 -0.047 0.000 0.771 80 G HN 0.558 nan 8.290 nan 0.000 0.545 81 H N -0.551 118.464 119.070 -0.092 0.000 2.319 81 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 81 H C 2.233 177.603 175.328 0.070 0.000 1.092 81 H CA 1.758 57.770 56.048 -0.060 0.000 1.302 81 H CB -0.313 29.346 29.762 -0.172 0.000 1.373 81 H HN 0.381 nan 8.280 nan 0.000 0.497 82 W N 0.768 121.990 121.300 -0.130 0.000 2.388 82 W HA 0.067 4.727 4.660 -0.000 0.000 0.294 82 W C 2.723 179.151 176.519 -0.153 0.000 1.212 82 W CA 1.265 58.513 57.345 -0.161 0.000 1.271 82 W CB -1.218 28.175 29.460 -0.112 0.000 1.126 82 W HN 0.397 nan 8.180 nan 0.000 0.535 83 G N 0.952 109.760 108.800 0.012 0.000 2.511 83 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 83 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 83 G C 1.407 176.287 174.900 -0.033 0.000 1.218 83 G CA 1.546 46.596 45.100 -0.085 0.000 0.788 83 G HN 0.008 nan 8.290 nan 0.000 0.560 84 I N 2.092 122.654 120.570 -0.015 0.000 2.248 84 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 84 I C 3.064 179.182 176.117 0.001 0.000 1.107 84 I CA 1.440 62.746 61.300 0.010 0.000 1.373 84 I CB -1.694 36.332 38.000 0.044 0.000 1.055 84 I HN 0.261 nan 8.210 nan 0.000 0.418 85 G N 0.546 109.338 108.800 -0.013 0.000 2.475 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 85 G C 1.563 176.444 174.900 -0.031 0.000 1.125 85 G CA 0.401 45.484 45.100 -0.028 0.000 0.755 85 G HN 0.393 nan 8.290 nan 0.000 0.565 86 Q N 0.043 119.827 119.800 -0.027 0.000 2.083 86 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 86 Q C 3.006 178.930 176.000 -0.126 0.000 0.969 86 Q CA 1.063 56.831 55.803 -0.058 0.000 0.838 86 Q CB -0.592 28.123 28.738 -0.038 0.000 0.900 86 Q HN 0.449 nan 8.270 nan 0.000 0.436 87 V N 0.621 120.469 119.914 -0.111 0.000 2.407 87 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 87 V C 2.513 178.520 176.094 -0.145 0.000 1.055 87 V CA 1.323 63.522 62.300 -0.168 0.000 1.049 87 V CB -0.817 31.004 31.823 -0.004 0.000 0.662 87 V HN 0.060 nan 8.190 nan 0.000 0.455 88 V N 1.240 121.126 119.914 -0.048 0.000 2.261 88 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 88 V C 2.847 178.916 176.094 -0.041 0.000 1.047 88 V CA 2.629 64.924 62.300 -0.008 0.000 1.015 88 V CB -1.222 30.607 31.823 0.010 0.000 0.642 88 V HN 0.811 nan 8.190 nan 0.000 0.446 89 T N -2.772 111.740 114.554 -0.070 0.000 2.977 89 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 89 T C 1.425 176.064 174.700 -0.102 0.000 1.105 89 T CA 1.505 63.562 62.100 -0.072 0.000 1.116 89 T CB -0.333 68.490 68.868 -0.075 0.000 0.878 89 T HN 0.400 nan 8.240 nan 0.000 0.509 90 D N 0.491 120.769 120.400 -0.203 0.000 2.144 90 D HA 0.080 4.719 4.640 -0.000 0.000 0.207 90 D C 1.650 177.831 176.300 -0.199 0.000 0.970 90 D CA 1.119 54.929 54.000 -0.316 0.000 0.853 90 D CB -0.189 40.208 40.800 -0.672 0.000 1.007 90 D HN 0.608 nan 8.370 nan 0.000 0.469 91 Y N 0.005 120.308 120.300 0.005 0.000 2.479 91 Y HA 0.148 4.697 4.550 -0.000 0.000 0.283 91 Y C 1.014 176.916 175.900 0.004 0.000 1.109 91 Y CA -0.337 57.767 58.100 0.005 0.000 1.239 91 Y CB 0.589 39.053 38.460 0.006 0.000 1.108 91 Y HN -0.317 nan 8.280 nan 0.000 0.548 92 V N 4.395 124.392 119.914 0.137 0.000 2.324 92 V HA 0.030 4.149 4.120 -0.000 0.000 0.244 92 V C 0.028 176.154 176.094 0.053 0.000 1.144 92 V CA -0.103 62.248 62.300 0.084 0.000 1.158 92 V CB -0.948 30.911 31.823 0.060 0.000 1.254 92 V HN 0.175 nan 8.190 nan 0.000 0.492 93 R N 3.843 124.376 120.500 0.055 0.000 2.216 93 R HA 0.668 5.008 4.340 -0.000 0.000 0.332 93 R C 0.473 176.789 176.300 0.026 0.000 1.056 93 R CA 0.116 56.238 56.100 0.037 0.000 0.901 93 R CB 1.250 31.573 30.300 0.039 0.000 1.039 93 R HN 0.830 nan 8.270 nan 0.000 0.456 94 G N 1.599 110.410 108.800 0.019 0.000 2.358 94 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.301 94 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.301 94 G C -0.314 174.593 174.900 0.011 0.000 1.539 94 G CA -0.651 44.457 45.100 0.015 0.000 0.893 94 G HN 0.367 nan 8.290 nan 0.000 0.636 95 D N 0.324 120.729 120.400 0.009 0.000 2.074 95 D HA 0.037 4.677 4.640 -0.000 0.000 0.221 95 D C 2.624 178.930 176.300 0.009 0.000 0.972 95 D CA 1.596 55.601 54.000 0.007 0.000 0.901 95 D CB -0.162 40.642 40.800 0.006 0.000 1.047 95 D HN 0.673 nan 8.370 nan 0.000 0.453 96 A N -0.078 122.748 122.820 0.009 0.000 2.235 96 A HA 0.058 4.378 4.320 -0.000 0.000 0.208 96 A C 2.396 179.987 177.584 0.013 0.000 1.172 96 A CA 0.289 52.332 52.037 0.011 0.000 0.786 96 A CB -0.407 18.599 19.000 0.010 0.000 0.804 96 A HN 0.328 nan 8.150 nan 0.000 0.479 97 L N -1.601 119.630 121.223 0.014 0.000 2.049 97 L HA -0.155 4.185 4.340 -0.000 0.000 0.203 97 L C 2.735 179.617 176.870 0.020 0.000 1.074 97 L CA 1.591 56.441 54.840 0.017 0.000 0.749 97 L CB -0.367 41.704 42.059 0.019 0.000 0.907 97 L HN 0.493 nan 8.230 nan 0.000 0.439 98 Q N 0.643 120.454 119.800 0.018 0.000 2.133 98 Q HA -0.318 4.022 4.340 -0.000 0.000 0.208 98 Q C 2.131 178.141 176.000 0.017 0.000 0.991 98 Q CA 2.246 58.059 55.803 0.016 0.000 0.867 98 Q CB -0.211 28.532 28.738 0.008 0.000 0.911 98 Q HN 0.236 nan 8.270 nan 0.000 0.417 99 K N -0.909 119.501 120.400 0.017 0.000 2.026 99 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 99 K C 1.901 178.516 176.600 0.026 0.000 1.048 99 K CA 1.380 57.679 56.287 0.020 0.000 0.929 99 K CB -0.346 32.164 32.500 0.017 0.000 0.713 99 K HN 0.288 nan 8.250 nan 0.000 0.439 100 A N 1.167 124.001 122.820 0.024 0.000 1.873 100 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 100 A C 2.383 179.985 177.584 0.031 0.000 1.186 100 A CA 1.805 53.857 52.037 0.025 0.000 0.616 100 A CB -0.858 18.154 19.000 0.019 0.000 0.823 100 A HN 0.494 nan 8.150 nan 0.000 0.442 101 A N -0.321 122.518 122.820 0.032 0.000 1.883 101 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 101 A C 2.117 179.732 177.584 0.051 0.000 1.186 101 A CA 1.904 53.964 52.037 0.038 0.000 0.624 101 A CB -0.429 18.594 19.000 0.038 0.000 0.822 101 A HN 0.359 nan 8.150 nan 0.000 0.444 102 K N -0.320 120.109 120.400 0.050 0.000 2.097 102 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 102 K C 2.259 178.915 176.600 0.093 0.000 1.049 102 K CA 1.269 57.596 56.287 0.068 0.000 0.933 102 K CB -0.553 31.976 32.500 0.049 0.000 0.717 102 K HN 0.486 nan 8.250 nan 0.000 0.442 103 A N 0.743 123.604 122.820 0.069 0.000 1.854 103 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 103 A C 2.467 180.091 177.584 0.067 0.000 1.192 103 A CA 1.883 53.961 52.037 0.068 0.000 0.611 103 A CB -1.065 17.964 19.000 0.048 0.000 0.832 103 A HN 0.364 nan 8.150 nan 0.000 0.442 104 G N -0.250 108.580 108.800 0.050 0.000 2.432 104 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 104 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 104 G C 1.479 176.410 174.900 0.052 0.000 1.135 104 G CA 1.262 46.383 45.100 0.035 0.000 0.767 104 G HN 0.507 nan 8.290 nan 0.000 0.550 105 L N 0.072 121.347 121.223 0.087 0.000 2.056 105 L HA 0.141 4.481 4.340 -0.000 0.000 0.207 105 L C 2.471 179.435 176.870 0.157 0.000 1.078 105 L CA 1.454 56.375 54.840 0.135 0.000 0.749 105 L CB -0.564 41.596 42.059 0.169 0.000 0.901 105 L HN 0.164 nan 8.230 nan 0.000 0.433 106 L N 0.189 121.513 121.223 0.169 0.000 2.042 106 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 106 L C 2.519 179.404 176.870 0.026 0.000 1.076 106 L CA 2.139 57.026 54.840 0.077 0.000 0.749 106 L CB -1.209 40.918 42.059 0.115 0.000 0.893 106 L HN 0.319 nan 8.230 nan 0.000 0.432 107 A N -0.406 122.460 122.820 0.077 0.000 1.865 107 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 107 A C 2.306 179.990 177.584 0.166 0.000 1.191 107 A CA 1.966 54.083 52.037 0.135 0.000 0.623 107 A CB -1.159 17.886 19.000 0.075 0.000 0.826 107 A HN 0.506 nan 8.150 nan 0.000 0.444 108 L N -0.057 121.205 121.223 0.066 0.000 2.042 108 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 108 L C 2.444 179.370 176.870 0.094 0.000 1.076 108 L CA 2.586 57.461 54.840 0.057 0.000 0.749 108 L CB -0.915 41.160 42.059 0.026 0.000 0.893 108 L HN 0.399 nan 8.230 nan 0.000 0.432 109 S N 0.033 115.746 115.700 0.021 0.000 2.356 109 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 109 S C 2.088 176.684 174.600 -0.008 0.000 1.032 109 S CA 1.261 59.418 58.200 -0.072 0.000 1.005 109 S CB -0.261 62.672 63.200 -0.444 0.000 0.867 109 S HN 0.666 nan 8.310 nan 0.000 0.449 110 A N 0.748 123.574 122.820 0.011 0.000 1.877 110 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 110 A C 1.871 179.524 177.584 0.116 0.000 1.186 110 A CA 1.353 53.428 52.037 0.063 0.000 0.620 110 A CB -0.981 18.048 19.000 0.048 0.000 0.822 110 A HN 0.454 nan 8.150 nan 0.000 0.443 111 F N 1.011 120.972 119.950 0.018 0.000 2.161 111 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 111 F C 2.739 178.555 175.800 0.027 0.000 1.089 111 F CA 2.038 60.047 58.000 0.016 0.000 1.282 111 F CB -0.578 38.422 39.000 -0.000 0.000 1.010 111 F HN 0.197 nan 8.300 nan 0.000 0.485 112 T N -0.270 114.411 114.554 0.213 0.000 2.701 112 T HA -0.218 4.131 4.350 -0.000 0.000 0.263 112 T C 1.750 176.535 174.700 0.141 0.000 1.040 112 T CA 1.318 63.504 62.100 0.144 0.000 1.147 112 T CB -0.800 68.137 68.868 0.114 0.000 0.865 112 T HN 0.211 nan 8.240 nan 0.000 0.426 113 F N 2.387 122.343 119.950 0.011 0.000 2.161 113 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 113 F C 2.394 178.219 175.800 0.040 0.000 1.089 113 F CA 0.837 58.844 58.000 0.012 0.000 1.282 113 F CB -0.720 38.268 39.000 -0.020 0.000 1.010 113 F HN 0.142 nan 8.300 nan 0.000 0.485 114 A N 0.242 123.031 122.820 -0.052 0.000 1.855 114 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 114 A C 2.565 180.118 177.584 -0.051 0.000 1.191 114 A CA 1.535 53.493 52.037 -0.130 0.000 0.613 114 A CB -1.799 17.122 19.000 -0.130 0.000 0.829 114 A HN 0.474 nan 8.150 nan 0.000 0.442 115 G N -0.053 108.746 108.800 -0.002 0.000 2.505 115 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 115 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 115 G C 1.552 176.528 174.900 0.126 0.000 1.145 115 G CA 1.241 46.381 45.100 0.067 0.000 0.761 115 G HN 0.429 nan 8.290 nan 0.000 0.571 116 L N -0.224 121.022 121.223 0.039 0.000 2.027 116 L HA -0.086 4.254 4.340 -0.000 0.000 0.206 116 L C 3.082 179.975 176.870 0.038 0.000 1.074 116 L CA 0.917 55.775 54.840 0.030 0.000 0.745 116 L CB -0.646 41.399 42.059 -0.023 0.000 0.898 116 L HN 0.254 nan 8.230 nan 0.000 0.433 117 C N -1.103 118.137 119.300 -0.100 0.000 2.425 117 C HA -0.227 4.233 4.460 -0.000 0.000 0.277 117 C C 2.744 177.833 174.990 0.166 0.000 1.280 117 C CA 0.445 59.452 59.018 -0.018 0.000 1.744 117 C CB -0.868 26.744 27.740 -0.215 0.000 1.989 117 C HN 0.510 nan 8.230 nan 0.000 0.491 118 Y N 0.033 120.380 120.300 0.078 0.000 2.224 118 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 118 Y C 2.179 178.219 175.900 0.235 0.000 1.146 118 Y CA 1.773 59.981 58.100 0.181 0.000 1.182 118 Y CB -0.543 37.986 38.460 0.116 0.000 0.983 118 Y HN 0.336 nan 8.280 nan 0.000 0.524 119 F N 0.900 120.936 119.950 0.143 0.000 2.234 119 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 119 F C 1.918 177.674 175.800 -0.072 0.000 1.087 119 F CA 1.620 59.650 58.000 0.050 0.000 1.340 119 F CB -0.365 38.667 39.000 0.054 0.000 1.031 119 F HN 0.056 nan 8.300 nan 0.000 0.500 120 N N -1.017 117.660 118.700 -0.038 0.000 2.270 120 N HA -0.180 4.560 4.740 -0.000 0.000 0.181 120 N C 1.659 177.047 175.510 -0.203 0.000 1.016 120 N CA 1.182 54.061 53.050 -0.286 0.000 0.870 120 N CB -0.680 37.327 38.487 -0.800 0.000 0.979 120 N HN 0.418 nan 8.380 nan 0.000 0.431 121 Y N 0.745 120.924 120.300 -0.200 0.000 2.176 121 Y HA -0.019 4.531 4.550 -0.000 0.000 0.291 121 Y C 1.800 177.387 175.900 -0.520 0.000 1.122 121 Y CA 1.394 59.312 58.100 -0.304 0.000 1.128 121 Y CB 0.080 38.316 38.460 -0.372 0.000 1.005 121 Y HN 0.178 nan 8.280 nan 0.000 0.509 122 H N -0.647 118.304 119.070 -0.198 0.000 2.549 122 H HA 0.201 4.757 4.556 -0.000 0.000 0.279 122 H C -0.394 174.727 175.328 -0.345 0.000 1.018 122 H CA 0.333 56.195 56.048 -0.311 0.000 1.175 122 H CB 0.462 29.828 29.762 -0.661 0.000 1.485 122 H HN 0.345 nan 8.280 nan 0.000 0.543 123 D N -0.411 119.769 120.400 -0.366 0.000 2.895 123 D HA 0.025 4.665 4.640 -0.000 0.000 0.320 123 D C 1.419 177.418 176.300 -0.503 0.000 1.249 123 D CA -0.278 53.418 54.000 -0.506 0.000 0.997 123 D CB 1.776 42.017 40.800 -0.932 0.000 1.430 123 D HN -0.071 nan 8.370 nan 0.000 0.558 124 V N -1.245 118.372 119.914 -0.496 0.000 2.913 124 V HA 0.356 4.476 4.120 -0.000 0.000 0.260 124 V C 1.147 177.106 176.094 -0.225 0.000 1.098 124 V CA 1.308 63.443 62.300 -0.275 0.000 1.121 124 V CB -1.356 30.385 31.823 -0.137 0.000 0.714 124 V HN 0.885 nan 8.190 nan 0.000 0.487 125 G N -0.215 108.389 108.800 -0.326 0.000 2.699 125 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 125 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 125 G C 0.017 175.079 174.900 0.269 0.000 1.301 125 G CA -0.253 44.833 45.100 -0.022 0.000 0.816 125 G HN 0.320 nan 8.290 nan 0.000 0.595 126 I N -0.198 120.493 120.570 0.202 0.000 2.151 126 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 126 I C 3.074 179.229 176.117 0.064 0.000 1.080 126 I CA 2.203 63.568 61.300 0.110 0.000 1.339 126 I CB -0.761 37.246 38.000 0.012 0.000 1.039 126 I HN 0.636 nan 8.210 nan 0.000 0.409 127 C N 0.641 119.953 119.300 0.020 0.000 2.455 127 C HA -0.176 4.283 4.460 -0.000 0.000 0.281 127 C C 2.904 177.902 174.990 0.013 0.000 1.237 127 C CA 0.955 59.971 59.018 -0.003 0.000 1.726 127 C CB -0.824 26.899 27.740 -0.030 0.000 2.068 127 C HN 0.426 nan 8.230 nan 0.000 0.466 128 K N 0.521 120.929 120.400 0.013 0.000 2.209 128 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 128 K C 1.993 178.633 176.600 0.066 0.000 1.048 128 K CA 1.362 57.660 56.287 0.018 0.000 0.940 128 K CB -0.225 32.267 32.500 -0.013 0.000 0.729 128 K HN 0.472 nan 8.250 nan 0.000 0.451 129 A N 0.407 123.304 122.820 0.127 0.000 1.930 129 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 129 A C 2.172 179.840 177.584 0.140 0.000 1.175 129 A CA 1.249 53.401 52.037 0.191 0.000 0.627 129 A CB -0.419 18.805 19.000 0.374 0.000 0.815 129 A HN 0.135 nan 8.150 nan 0.000 0.443 130 V N -0.098 119.873 119.914 0.095 0.000 2.307 130 V HA -0.233 3.886 4.120 -0.000 0.000 0.245 130 V C 3.074 179.239 176.094 0.117 0.000 1.045 130 V CA 1.865 64.210 62.300 0.074 0.000 1.024 130 V CB -1.212 30.588 31.823 -0.037 0.000 0.651 130 V HN 0.605 nan 8.190 nan 0.000 0.449 131 A N -0.575 122.291 122.820 0.076 0.000 1.948 131 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 131 A C 2.234 179.903 177.584 0.140 0.000 1.177 131 A CA 2.457 54.550 52.037 0.093 0.000 0.636 131 A CB -0.490 18.533 19.000 0.038 0.000 0.815 131 A HN 0.522 nan 8.150 nan 0.000 0.449 132 M N -1.592 118.082 119.600 0.122 0.000 2.123 132 M HA -0.053 4.426 4.480 -0.000 0.000 0.263 132 M C 2.184 178.572 176.300 0.146 0.000 1.069 132 M CA 1.324 56.693 55.300 0.114 0.000 1.133 132 M CB -0.362 32.294 32.600 0.093 0.000 1.356 132 M HN 0.441 nan 8.290 nan 0.000 0.415 133 L N -0.276 121.060 121.223 0.187 0.000 2.127 133 L HA -0.190 4.149 4.340 -0.000 0.000 0.211 133 L C 2.023 179.043 176.870 0.250 0.000 1.089 133 L CA 1.857 56.821 54.840 0.208 0.000 0.757 133 L CB -0.515 41.695 42.059 0.251 0.000 0.899 133 L HN 0.407 nan 8.230 nan 0.000 0.434 134 W N 1.088 122.407 121.300 0.031 0.000 2.444 134 W HA -0.095 4.565 4.660 -0.000 0.000 0.308 134 W C 1.096 177.632 176.519 0.027 0.000 1.183 134 W CA 0.840 58.203 57.345 0.031 0.000 1.340 134 W CB 0.031 29.517 29.460 0.042 0.000 1.138 134 W HN 0.166 nan 8.180 nan 0.000 0.510 135 K N 1.420 121.946 120.400 0.211 0.000 2.449 135 K HA 0.238 4.558 4.320 -0.000 0.000 0.237 135 K C -0.446 176.178 176.600 0.041 0.000 1.265 135 K CA 0.141 56.485 56.287 0.094 0.000 1.193 135 K CB -0.341 32.221 32.500 0.104 0.000 1.515 135 K HN 0.136 nan 8.250 nan 0.000 0.259 136 L N 0.000 121.216 121.223 -0.011 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 136 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502