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 2c41_1_F DATA FIRST_RESID 3 DATA SEQUENCE ATTTLKEQVL TTLKREQANA VVMYLNYKKY HWLTYGPLFR DLHLLFEEQG DATA SEQUENCE SEVFAMIDEL AERSLMLDGQ PVADPADYLK VATVTPSSGQ LTVKQMIEEA DATA SEQUENCE IANHELIITE MHQDAEIATE AGDIGTADLY TRLVQTHQKH RWFLKEFLAK DATA SEQUENCE GDGLVS 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.040 52.037 0.006 0.000 0.836 3 A CB 0.000 19.005 19.000 0.008 0.000 0.831 4 T N -0.014 114.543 114.554 0.005 0.000 2.855 4 T HA 0.349 4.699 4.350 0.000 0.000 0.314 4 T C 1.380 176.083 174.700 0.004 0.000 1.077 4 T CA 0.932 63.035 62.100 0.004 0.000 1.095 4 T CB 0.399 69.269 68.868 0.004 0.000 0.987 4 T HN 0.813 nan 8.240 nan 0.000 0.546 5 T N 2.059 116.615 114.554 0.003 0.000 2.699 5 T HA -0.143 4.207 4.350 0.000 0.000 0.268 5 T C 2.177 176.879 174.700 0.004 0.000 1.036 5 T CA 2.119 64.221 62.100 0.003 0.000 1.147 5 T CB -0.904 67.965 68.868 0.002 0.000 0.862 5 T HN 0.857 nan 8.240 nan 0.000 0.446 6 T N 2.319 116.876 114.554 0.004 0.000 2.684 6 T HA -0.077 4.273 4.350 0.000 0.000 0.267 6 T C 1.865 176.569 174.700 0.007 0.000 1.036 6 T CA 1.010 63.112 62.100 0.005 0.000 1.148 6 T CB -0.512 68.358 68.868 0.004 0.000 0.863 6 T HN 0.130 nan 8.240 nan 0.000 0.436 7 L N 1.194 122.422 121.223 0.008 0.000 2.056 7 L HA 0.020 4.360 4.340 0.000 0.000 0.207 7 L C 2.205 179.083 176.870 0.014 0.000 1.078 7 L CA 1.748 56.595 54.840 0.012 0.000 0.749 7 L CB -0.574 41.492 42.059 0.011 0.000 0.901 7 L HN 0.103 nan 8.230 nan 0.000 0.433 8 K N -0.608 119.799 120.400 0.011 0.000 2.063 8 K HA -0.162 4.158 4.320 0.000 0.000 0.208 8 K C 1.916 178.524 176.600 0.013 0.000 1.048 8 K CA 1.441 57.736 56.287 0.012 0.000 0.928 8 K CB -0.192 32.312 32.500 0.007 0.000 0.713 8 K HN 0.326 nan 8.250 nan 0.000 0.442 9 E N 1.089 121.295 120.200 0.010 0.000 2.153 9 E HA -0.198 4.152 4.350 0.000 0.000 0.194 9 E C 2.012 178.621 176.600 0.015 0.000 0.988 9 E CA 1.225 57.631 56.400 0.010 0.000 0.811 9 E CB -0.049 29.655 29.700 0.006 0.000 0.746 9 E HN 0.424 nan 8.360 nan 0.000 0.466 10 Q N 0.179 119.989 119.800 0.017 0.000 2.119 10 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 10 Q C 2.369 178.389 176.000 0.034 0.000 0.972 10 Q CA 1.073 56.889 55.803 0.021 0.000 0.847 10 Q CB 0.043 28.790 28.738 0.017 0.000 0.903 10 Q HN 0.091 nan 8.270 nan 0.000 0.433 11 V N 1.124 121.063 119.914 0.041 0.000 2.343 11 V HA -0.273 3.847 4.120 0.000 0.000 0.247 11 V C 2.172 178.307 176.094 0.068 0.000 1.051 11 V CA 1.569 63.909 62.300 0.067 0.000 1.036 11 V CB -0.532 31.326 31.823 0.057 0.000 0.654 11 V HN 0.356 nan 8.190 nan 0.000 0.451 12 L N -0.285 120.962 121.223 0.040 0.000 2.079 12 L HA -0.196 4.144 4.340 0.000 0.000 0.210 12 L C 2.631 179.523 176.870 0.037 0.000 1.081 12 L CA 1.980 56.839 54.840 0.031 0.000 0.752 12 L CB -0.958 41.110 42.059 0.015 0.000 0.896 12 L HN 0.358 nan 8.230 nan 0.000 0.433 13 T N -1.264 113.310 114.554 0.032 0.000 2.788 13 T HA -0.189 4.161 4.350 0.000 0.000 0.268 13 T C 1.955 176.681 174.700 0.043 0.000 1.044 13 T CA 1.884 64.001 62.100 0.028 0.000 1.139 13 T CB -0.387 68.491 68.868 0.017 0.000 0.867 13 T HN 0.603 nan 8.240 nan 0.000 0.454 14 T N 1.296 115.887 114.554 0.062 0.000 2.746 14 T HA -0.000 4.350 4.350 0.000 0.000 0.267 14 T C 2.027 176.816 174.700 0.148 0.000 1.039 14 T CA 0.874 63.021 62.100 0.078 0.000 1.142 14 T CB -0.744 68.174 68.868 0.082 0.000 0.866 14 T HN 0.288 nan 8.240 nan 0.000 0.444 15 L N 0.395 121.718 121.223 0.167 0.000 2.093 15 L HA -0.004 4.336 4.340 0.000 0.000 0.208 15 L C 3.097 180.028 176.870 0.101 0.000 1.085 15 L CA 1.423 56.356 54.840 0.155 0.000 0.755 15 L CB -0.433 41.670 42.059 0.073 0.000 0.904 15 L HN 0.244 nan 8.230 nan 0.000 0.435 16 K N -0.206 120.234 120.400 0.067 0.000 2.026 16 K HA -0.224 4.096 4.320 0.000 0.000 0.208 16 K C 2.258 178.896 176.600 0.065 0.000 1.048 16 K CA 1.411 57.727 56.287 0.048 0.000 0.929 16 K CB -0.198 32.313 32.500 0.017 0.000 0.713 16 K HN 0.200 nan 8.250 nan 0.000 0.439 17 R N 1.333 121.868 120.500 0.059 0.000 2.073 17 R HA -0.142 4.198 4.340 0.000 0.000 0.234 17 R C 1.951 178.294 176.300 0.070 0.000 1.134 17 R CA 1.459 57.592 56.100 0.053 0.000 0.952 17 R CB 0.053 30.370 30.300 0.027 0.000 0.850 17 R HN 0.139 nan 8.270 nan 0.000 0.433 18 E N 0.544 120.798 120.200 0.091 0.000 2.077 18 E HA -0.261 4.089 4.350 0.000 0.000 0.193 18 E C 1.919 178.592 176.600 0.121 0.000 0.989 18 E CA 1.155 57.625 56.400 0.116 0.000 0.800 18 E CB -0.191 29.649 29.700 0.234 0.000 0.746 18 E HN 0.525 nan 8.360 nan 0.000 0.452 19 Q N 0.534 120.406 119.800 0.121 0.000 2.050 19 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 19 Q C 2.112 178.204 176.000 0.152 0.000 0.980 19 Q CA 1.592 57.465 55.803 0.116 0.000 0.840 19 Q CB -0.090 28.716 28.738 0.114 0.000 0.898 19 Q HN 0.187 nan 8.270 nan 0.000 0.424 20 A N 1.041 123.980 122.820 0.198 0.000 1.902 20 A HA -0.230 4.090 4.320 0.000 0.000 0.217 20 A C 1.720 179.389 177.584 0.142 0.000 1.181 20 A CA 1.743 53.947 52.037 0.279 0.000 0.623 20 A CB -0.872 18.277 19.000 0.248 0.000 0.818 20 A HN 0.622 nan 8.150 nan 0.000 0.443 21 N N 0.019 118.778 118.700 0.098 0.000 2.104 21 N HA -0.116 4.624 4.740 0.000 0.000 0.190 21 N C 1.967 177.520 175.510 0.073 0.000 1.024 21 N CA 1.019 54.106 53.050 0.062 0.000 0.853 21 N CB -0.251 38.258 38.487 0.036 0.000 1.008 21 N HN 0.515 nan 8.380 nan 0.000 0.424 22 A N 0.803 123.678 122.820 0.092 0.000 1.902 22 A HA -0.100 4.220 4.320 0.000 0.000 0.217 22 A C 2.413 180.044 177.584 0.078 0.000 1.181 22 A CA 1.153 53.255 52.037 0.109 0.000 0.623 22 A CB -0.746 18.301 19.000 0.078 0.000 0.818 22 A HN 0.097 nan 8.150 nan 0.000 0.443 23 V N -0.426 119.484 119.914 -0.006 0.000 2.261 23 V HA -0.233 3.887 4.120 0.000 0.000 0.246 23 V C 2.585 178.674 176.094 -0.009 0.000 1.047 23 V CA 2.079 64.325 62.300 -0.090 0.000 1.015 23 V CB -0.792 30.753 31.823 -0.463 0.000 0.642 23 V HN 0.375 nan 8.190 nan 0.000 0.446 24 V N -0.782 119.122 119.914 -0.018 0.000 2.358 24 V HA -0.307 3.813 4.120 0.000 0.000 0.246 24 V C 2.342 178.409 176.094 -0.046 0.000 1.047 24 V CA 2.384 64.668 62.300 -0.026 0.000 1.035 24 V CB -0.630 31.188 31.823 -0.008 0.000 0.658 24 V HN 0.529 nan 8.190 nan 0.000 0.452 25 M N -0.565 119.036 119.600 0.002 0.000 2.117 25 M HA -0.192 4.288 4.480 0.000 0.000 0.262 25 M C 2.044 178.369 176.300 0.041 0.000 1.065 25 M CA 1.920 57.210 55.300 -0.017 0.000 1.114 25 M CB -0.766 31.881 32.600 0.077 0.000 1.361 25 M HN 0.473 nan 8.290 nan 0.000 0.408 26 Y N 0.156 120.473 120.300 0.029 0.000 2.114 26 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 26 Y C 1.746 177.598 175.900 -0.081 0.000 1.143 26 Y CA 2.057 60.189 58.100 0.052 0.000 1.135 26 Y CB -0.596 37.914 38.460 0.083 0.000 0.980 26 Y HN 0.246 nan 8.280 nan 0.000 0.499 27 L N 0.275 121.340 121.223 -0.264 0.000 2.083 27 L HA -0.268 4.073 4.340 0.000 0.000 0.209 27 L C 2.190 178.756 176.870 -0.506 0.000 1.083 27 L CA 1.829 56.433 54.840 -0.393 0.000 0.752 27 L CB -0.759 41.213 42.059 -0.144 0.000 0.899 27 L HN 0.360 nan 8.230 nan 0.000 0.433 28 N N -0.969 117.439 118.700 -0.485 0.000 2.069 28 N HA -0.250 4.490 4.740 0.000 0.000 0.191 28 N C 1.904 176.618 175.510 -1.326 0.000 1.031 28 N CA 1.286 53.851 53.050 -0.810 0.000 0.852 28 N CB -0.184 37.910 38.487 -0.655 0.000 1.018 28 N HN 0.189 nan 8.380 nan 0.000 0.423 29 Y N 1.656 121.430 120.300 -0.875 0.000 2.207 29 Y HA -0.132 4.418 4.550 0.000 0.000 0.287 29 Y C 2.232 177.644 175.900 -0.814 0.000 1.156 29 Y CA 1.094 58.762 58.100 -0.720 0.000 1.182 29 Y CB -0.009 38.240 38.460 -0.353 0.000 0.979 29 Y HN -0.063 nan 8.280 nan 0.000 0.521 30 K N 0.384 120.267 120.400 -0.861 0.000 2.057 30 K HA -0.198 4.122 4.320 0.000 0.000 0.207 30 K C 2.073 177.931 176.600 -1.237 0.000 1.049 30 K CA 1.312 56.840 56.287 -1.265 0.000 0.931 30 K CB -0.506 31.052 32.500 -1.570 0.000 0.714 30 K HN 0.322 nan 8.250 nan 0.000 0.440 31 K N 0.247 120.169 120.400 -0.796 0.000 2.044 31 K HA -0.196 4.124 4.320 0.000 0.000 0.210 31 K C 2.090 178.569 176.600 -0.201 0.000 1.049 31 K CA 1.578 57.671 56.287 -0.324 0.000 0.927 31 K CB -0.188 32.128 32.500 -0.307 0.000 0.713 31 K HN -0.001 nan 8.250 nan 0.000 0.443 32 Y N -0.013 120.025 120.300 -0.436 0.000 2.145 32 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 32 Y C 2.513 178.185 175.900 -0.380 0.000 1.145 32 Y CA 1.535 59.212 58.100 -0.705 0.000 1.148 32 Y CB -1.518 35.945 38.460 -1.661 0.000 0.981 32 Y HN 0.380 nan 8.280 nan 0.000 0.507 33 H N -0.726 118.216 119.070 -0.213 0.000 2.289 33 H HA -0.236 4.320 4.556 0.000 0.000 0.294 33 H C 1.739 177.220 175.328 0.254 0.000 1.095 33 H CA 2.568 58.602 56.048 -0.024 0.000 1.256 33 H CB -0.439 29.083 29.762 -0.400 0.000 1.359 33 H HN 0.219 nan 8.280 nan 0.000 0.487 34 W N -0.028 121.361 121.300 0.147 0.000 2.418 34 W HA 0.036 4.696 4.660 0.000 0.000 0.292 34 W C 1.922 178.549 176.519 0.180 0.000 1.213 34 W CA 0.555 57.977 57.345 0.128 0.000 1.283 34 W CB -0.570 28.947 29.460 0.094 0.000 1.119 34 W HN 0.267 nan 8.180 nan 0.000 0.542 35 L N -0.377 121.082 121.223 0.392 0.000 2.640 35 L HA 0.129 4.469 4.340 0.000 0.000 0.230 35 L C 1.192 178.313 176.870 0.418 0.000 1.123 35 L CA 0.155 55.199 54.840 0.339 0.000 0.900 35 L CB -0.612 41.605 42.059 0.262 0.000 1.146 35 L HN -0.310 nan 8.230 nan 0.000 0.484 36 T N 0.518 115.316 114.554 0.408 0.000 2.903 36 T HA 0.168 4.518 4.350 0.000 0.000 0.314 36 T C -0.609 174.438 174.700 0.579 0.000 1.078 36 T CA 0.235 62.572 62.100 0.394 0.000 1.114 36 T CB 0.331 69.427 68.868 0.380 0.000 0.987 36 T HN 0.275 nan 8.240 nan 0.000 0.548 37 Y N -0.310 120.195 120.300 0.341 0.000 2.725 37 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 37 Y C -0.068 175.954 175.900 0.204 0.000 1.242 37 Y CA -0.623 57.634 58.100 0.261 0.000 1.059 37 Y CB 0.574 39.103 38.460 0.114 0.000 1.306 37 Y HN 1.127 nan 8.280 nan 0.000 0.454 38 G N 0.281 109.249 108.800 0.281 0.000 2.631 38 G HA2 -0.068 3.892 3.960 0.000 0.000 0.504 38 G HA3 -0.068 3.892 3.960 0.000 0.000 0.504 38 G C -2.587 172.395 174.900 0.136 0.000 1.306 38 G CA -0.523 44.676 45.100 0.164 0.000 0.897 38 G HN 0.663 nan 8.290 nan 0.000 0.520 39 P HA 0.104 nan 4.420 nan 0.000 0.228 39 P C 1.498 178.855 177.300 0.095 0.000 1.151 39 P CA 0.811 63.963 63.100 0.087 0.000 0.770 39 P CB -0.011 31.725 31.700 0.061 0.000 0.786 40 L N -2.909 118.367 121.223 0.090 0.000 2.653 40 L HA 0.188 4.529 4.340 0.000 0.000 0.231 40 L C 1.749 178.668 176.870 0.082 0.000 1.153 40 L CA -0.260 54.625 54.840 0.075 0.000 0.933 40 L CB -0.649 41.441 42.059 0.053 0.000 1.175 40 L HN -0.101 nan 8.230 nan 0.000 0.473 41 F N 1.714 121.669 119.950 0.009 0.000 2.043 41 F HA -0.296 4.232 4.527 0.000 0.000 0.297 41 F C 2.772 178.599 175.800 0.045 0.000 1.121 41 F CA 1.993 60.005 58.000 0.019 0.000 1.199 41 F CB -0.090 38.913 39.000 0.006 0.000 0.968 41 F HN 0.011 nan 8.300 nan 0.000 0.478 42 R N 0.111 120.628 120.500 0.027 0.000 2.073 42 R HA -0.208 4.132 4.340 0.000 0.000 0.234 42 R C 2.127 178.371 176.300 -0.093 0.000 1.134 42 R CA 2.114 58.181 56.100 -0.055 0.000 0.952 42 R CB -0.865 29.489 30.300 0.091 0.000 0.850 42 R HN 0.353 nan 8.270 nan 0.000 0.433 43 D N 0.221 120.595 120.400 -0.044 0.000 2.104 43 D HA -0.164 4.476 4.640 0.000 0.000 0.194 43 D C 1.984 178.195 176.300 -0.148 0.000 0.994 43 D CA 1.318 55.296 54.000 -0.038 0.000 0.830 43 D CB -0.046 40.776 40.800 0.037 0.000 0.959 43 D HN 0.266 nan 8.370 nan 0.000 0.452 44 L N -0.998 120.077 121.223 -0.246 0.000 2.131 44 L HA -0.094 4.246 4.340 0.000 0.000 0.206 44 L C 2.362 178.986 176.870 -0.411 0.000 1.087 44 L CA 0.758 55.289 54.840 -0.516 0.000 0.767 44 L CB -0.447 41.318 42.059 -0.490 0.000 0.917 44 L HN 0.184 nan 8.230 nan 0.000 0.441 45 H N 0.532 119.349 119.070 -0.423 0.000 2.321 45 H HA -0.218 4.338 4.556 0.000 0.000 0.295 45 H C 2.125 177.433 175.328 -0.034 0.000 1.102 45 H CA 2.023 57.871 56.048 -0.332 0.000 1.266 45 H CB -0.087 29.153 29.762 -0.871 0.000 1.363 45 H HN 0.146 nan 8.280 nan 0.000 0.492 46 L N -0.907 120.250 121.223 -0.110 0.000 2.027 46 L HA -0.125 4.215 4.340 0.000 0.000 0.206 46 L C 2.535 179.292 176.870 -0.189 0.000 1.074 46 L CA 0.974 55.741 54.840 -0.121 0.000 0.745 46 L CB -0.477 41.542 42.059 -0.067 0.000 0.898 46 L HN 0.283 nan 8.230 nan 0.000 0.433 47 L N -0.262 120.802 121.223 -0.266 0.000 1.990 47 L HA -0.263 4.077 4.340 0.000 0.000 0.213 47 L C 2.360 179.019 176.870 -0.351 0.000 1.072 47 L CA 2.007 56.638 54.840 -0.349 0.000 0.755 47 L CB -0.558 41.189 42.059 -0.520 0.000 0.889 47 L HN 0.041 nan 8.230 nan 0.000 0.432 48 F N -0.608 119.249 119.950 -0.155 0.000 2.171 48 F HA -0.214 4.313 4.527 0.000 0.000 0.300 48 F C 2.553 178.131 175.800 -0.370 0.000 1.090 48 F CA 0.975 58.907 58.000 -0.114 0.000 1.293 48 F CB -0.261 38.796 39.000 0.094 0.000 1.013 48 F HN 0.211 nan 8.300 nan 0.000 0.486 49 E N 0.883 120.939 120.200 -0.241 0.000 2.072 49 E HA -0.175 4.175 4.350 0.000 0.000 0.191 49 E C 1.829 178.205 176.600 -0.373 0.000 0.985 49 E CA 1.484 57.592 56.400 -0.487 0.000 0.801 49 E CB -0.143 29.189 29.700 -0.614 0.000 0.750 49 E HN 0.395 nan 8.360 nan 0.000 0.452 50 E N -0.051 119.955 120.200 -0.325 0.000 2.031 50 E HA -0.202 4.148 4.350 0.000 0.000 0.193 50 E C 2.277 178.643 176.600 -0.390 0.000 0.994 50 E CA 1.385 57.608 56.400 -0.295 0.000 0.800 50 E CB -0.104 29.444 29.700 -0.253 0.000 0.752 50 E HN 0.374 nan 8.360 nan 0.000 0.447 51 Q N -0.162 119.263 119.800 -0.624 0.000 2.123 51 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 51 Q C 2.407 177.846 176.000 -0.935 0.000 0.966 51 Q CA 1.101 56.285 55.803 -1.031 0.000 0.845 51 Q CB -0.188 27.719 28.738 -1.385 0.000 0.907 51 Q HN 0.331 nan 8.270 nan 0.000 0.439 52 G N 0.720 108.918 108.800 -1.004 0.000 2.440 52 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 52 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 52 G C 1.537 176.447 174.900 0.016 0.000 1.154 52 G CA 1.034 45.876 45.100 -0.430 0.000 0.767 52 G HN 0.242 nan 8.290 nan 0.000 0.552 53 S N 0.273 115.914 115.700 -0.098 0.000 2.402 53 S HA -0.055 4.415 4.470 0.000 0.000 0.229 53 S C 2.172 176.807 174.600 0.057 0.000 1.021 53 S CA 1.246 59.437 58.200 -0.014 0.000 0.974 53 S CB -0.137 62.999 63.200 -0.106 0.000 0.800 53 S HN 0.582 nan 8.310 nan 0.000 0.484 54 E N 0.444 120.650 120.200 0.010 0.000 2.107 54 E HA -0.065 4.285 4.350 0.000 0.000 0.191 54 E C 2.087 178.738 176.600 0.085 0.000 0.982 54 E CA 0.918 57.352 56.400 0.057 0.000 0.809 54 E CB -0.116 29.649 29.700 0.108 0.000 0.756 54 E HN 0.271 nan 8.360 nan 0.000 0.459 55 V N 1.310 121.314 119.914 0.149 0.000 2.343 55 V HA -0.248 3.872 4.120 0.000 0.000 0.247 55 V C 2.027 178.190 176.094 0.114 0.000 1.051 55 V CA 1.709 64.114 62.300 0.176 0.000 1.036 55 V CB -0.553 31.466 31.823 0.326 0.000 0.654 55 V HN 0.249 nan 8.190 nan 0.000 0.451 56 F N 1.801 121.721 119.950 -0.050 0.000 2.091 56 F HA -0.286 4.241 4.527 0.000 0.000 0.299 56 F C 2.306 177.985 175.800 -0.202 0.000 1.103 56 F CA 1.860 59.672 58.000 -0.313 0.000 1.228 56 F CB -0.454 38.206 39.000 -0.566 0.000 0.984 56 F HN 0.089 nan 8.300 nan 0.000 0.477 57 A N 0.477 123.239 122.820 -0.097 0.000 2.024 57 A HA -0.221 4.099 4.320 0.000 0.000 0.220 57 A C 2.210 179.673 177.584 -0.201 0.000 1.164 57 A CA 1.916 53.863 52.037 -0.151 0.000 0.643 57 A CB -0.843 18.151 19.000 -0.011 0.000 0.806 57 A HN 0.583 nan 8.150 nan 0.000 0.451 58 M N -0.815 118.702 119.600 -0.138 0.000 2.296 58 M HA -0.041 4.439 4.480 0.000 0.000 0.265 58 M C 1.893 178.118 176.300 -0.126 0.000 1.064 58 M CA 1.051 56.302 55.300 -0.082 0.000 1.109 58 M CB -0.566 32.048 32.600 0.024 0.000 1.396 58 M HN 0.393 nan 8.290 nan 0.000 0.430 59 I N 0.651 121.075 120.570 -0.244 0.000 2.127 59 I HA -0.330 3.840 4.170 0.000 0.000 0.241 59 I C 2.092 178.094 176.117 -0.192 0.000 1.075 59 I CA 1.749 62.906 61.300 -0.238 0.000 1.334 59 I CB -0.508 37.248 38.000 -0.407 0.000 1.040 59 I HN 0.281 nan 8.210 nan 0.000 0.405 60 D N 0.463 120.706 120.400 -0.261 0.000 2.144 60 D HA -0.174 4.466 4.640 0.000 0.000 0.200 60 D C 2.123 178.355 176.300 -0.113 0.000 0.978 60 D CA 1.125 55.022 54.000 -0.171 0.000 0.833 60 D CB 0.099 40.788 40.800 -0.184 0.000 0.961 60 D HN 0.299 nan 8.370 nan 0.000 0.470 61 E N -0.295 119.836 120.200 -0.114 0.000 2.051 61 E HA -0.159 4.191 4.350 0.000 0.000 0.192 61 E C 2.297 178.848 176.600 -0.082 0.000 0.991 61 E CA 0.710 57.057 56.400 -0.089 0.000 0.799 61 E CB -0.077 29.573 29.700 -0.083 0.000 0.748 61 E HN 0.385 nan 8.360 nan 0.000 0.449 62 L N 0.417 121.600 121.223 -0.067 0.000 2.109 62 L HA -0.102 4.238 4.340 0.000 0.000 0.207 62 L C 2.542 179.394 176.870 -0.029 0.000 1.086 62 L CA 0.816 55.629 54.840 -0.045 0.000 0.760 62 L CB -0.340 41.726 42.059 0.011 0.000 0.910 62 L HN 0.108 nan 8.230 nan 0.000 0.437 63 A N -0.049 122.756 122.820 -0.026 0.000 1.873 63 A HA -0.183 4.137 4.320 0.000 0.000 0.215 63 A C 2.166 179.735 177.584 -0.025 0.000 1.186 63 A CA 1.437 53.467 52.037 -0.011 0.000 0.616 63 A CB -0.365 18.631 19.000 -0.006 0.000 0.823 63 A HN 0.420 nan 8.150 nan 0.000 0.442 64 E N -0.963 119.213 120.200 -0.040 0.000 2.274 64 E HA -0.151 4.199 4.350 0.000 0.000 0.194 64 E C 2.150 178.724 176.600 -0.044 0.000 0.996 64 E CA 0.704 57.081 56.400 -0.039 0.000 0.840 64 E CB -0.086 29.588 29.700 -0.043 0.000 0.772 64 E HN 0.435 nan 8.360 nan 0.000 0.491 65 R N 1.151 121.617 120.500 -0.057 0.000 2.091 65 R HA -0.099 4.242 4.340 0.000 0.000 0.238 65 R C 2.220 178.491 176.300 -0.048 0.000 1.136 65 R CA 1.653 57.711 56.100 -0.069 0.000 0.959 65 R CB -0.531 29.702 30.300 -0.111 0.000 0.856 65 R HN -0.064 nan 8.270 nan 0.000 0.437 66 S N 0.294 115.974 115.700 -0.034 0.000 2.359 66 S HA -0.119 4.352 4.470 0.000 0.000 0.224 66 S C 1.789 176.377 174.600 -0.019 0.000 1.035 66 S CA 1.540 59.728 58.200 -0.019 0.000 1.018 66 S CB -0.299 62.895 63.200 -0.009 0.000 0.876 66 S HN 0.279 nan 8.310 nan 0.000 0.448 67 L N 0.712 121.922 121.223 -0.021 0.000 2.083 67 L HA -0.071 4.269 4.340 0.000 0.000 0.209 67 L C 2.421 179.279 176.870 -0.020 0.000 1.083 67 L CA 1.111 55.940 54.840 -0.019 0.000 0.752 67 L CB -0.500 41.548 42.059 -0.018 0.000 0.899 67 L HN 0.326 nan 8.230 nan 0.000 0.433 68 M N -0.867 118.718 119.600 -0.025 0.000 2.460 68 M HA -0.124 4.356 4.480 0.000 0.000 0.263 68 M C 1.408 177.694 176.300 -0.023 0.000 1.071 68 M CA 1.278 56.563 55.300 -0.026 0.000 1.096 68 M CB 0.008 32.587 32.600 -0.034 0.000 1.408 68 M HN 0.235 nan 8.290 nan 0.000 0.463 69 L N -0.221 120.989 121.223 -0.022 0.000 2.741 69 L HA 0.085 4.425 4.340 0.000 0.000 0.237 69 L C -0.278 176.585 176.870 -0.012 0.000 1.178 69 L CA -0.272 54.559 54.840 -0.016 0.000 0.973 69 L CB -0.057 41.992 42.059 -0.016 0.000 1.255 69 L HN 0.236 nan 8.230 nan 0.000 0.498 70 D N -0.245 120.147 120.400 -0.012 0.000 3.041 70 D HA -0.140 4.500 4.640 0.000 0.000 0.220 70 D C 0.587 176.882 176.300 -0.009 0.000 1.157 70 D CA 1.147 55.141 54.000 -0.010 0.000 0.876 70 D CB -1.142 39.653 40.800 -0.008 0.000 1.107 70 D HN 0.515 nan 8.370 nan 0.000 0.422 71 G N -1.024 107.770 108.800 -0.010 0.000 2.938 71 G HA2 0.674 4.634 3.960 0.000 0.000 0.258 71 G HA3 0.674 4.634 3.960 0.000 0.000 0.258 71 G C -0.572 174.321 174.900 -0.011 0.000 1.356 71 G CA -0.481 44.614 45.100 -0.009 0.000 1.052 71 G HN 0.023 nan 8.290 nan 0.000 0.550 72 Q N 0.175 119.968 119.800 -0.012 0.000 2.375 72 Q HA 0.381 4.721 4.340 0.000 0.000 0.271 72 Q C -2.482 173.508 176.000 -0.016 0.000 1.074 72 Q CA -1.629 54.165 55.803 -0.015 0.000 0.808 72 Q CB 3.190 31.917 28.738 -0.019 0.000 1.327 72 Q HN 0.375 nan 8.270 nan 0.000 0.441 73 P HA 0.115 nan 4.420 nan 0.000 0.277 73 P C -0.359 176.917 177.300 -0.041 0.000 1.271 73 P CA -0.419 62.674 63.100 -0.012 0.000 0.795 73 P CB 0.661 32.363 31.700 0.002 0.000 1.101 74 V N 0.176 120.055 119.914 -0.059 0.000 2.763 74 V HA 0.229 4.349 4.120 0.000 0.000 0.306 74 V C 1.394 177.368 176.094 -0.200 0.000 1.059 74 V CA 1.424 63.613 62.300 -0.185 0.000 1.138 74 V CB -0.132 31.519 31.823 -0.286 0.000 0.940 74 V HN 0.903 nan 8.190 nan 0.000 0.489 75 A N 2.748 125.414 122.820 -0.255 0.000 1.857 75 A HA 0.261 4.581 4.320 0.000 0.000 0.198 75 A C 0.454 177.966 177.584 -0.121 0.000 1.775 75 A CA -0.199 51.766 52.037 -0.120 0.000 1.281 75 A CB 0.047 19.019 19.000 -0.047 0.000 1.355 75 A HN 0.665 nan 8.150 nan 0.000 0.417 76 D N 1.826 122.126 120.400 -0.165 0.000 2.401 76 D HA 0.318 4.958 4.640 0.000 0.000 0.254 76 D C -1.745 174.484 176.300 -0.118 0.000 1.192 76 D CA -1.366 52.576 54.000 -0.098 0.000 0.885 76 D CB 1.095 41.845 40.800 -0.084 0.000 1.147 76 D HN 0.052 nan 8.370 nan 0.000 0.478 77 P HA -0.192 nan 4.420 nan 0.000 0.216 77 P C 1.013 178.408 177.300 0.157 0.000 1.150 77 P CA 1.339 64.572 63.100 0.222 0.000 0.843 77 P CB 0.251 32.060 31.700 0.181 0.000 0.787 78 A N -0.657 122.194 122.820 0.052 0.000 2.121 78 A HA -0.173 4.147 4.320 0.000 0.000 0.218 78 A C 1.737 179.323 177.584 0.002 0.000 1.154 78 A CA 1.677 53.736 52.037 0.037 0.000 0.679 78 A CB -1.026 17.985 19.000 0.017 0.000 0.795 78 A HN 0.094 nan 8.150 nan 0.000 0.458 79 D N -1.716 118.632 120.400 -0.086 0.000 2.289 79 D HA -0.011 4.629 4.640 0.000 0.000 0.207 79 D C 1.304 177.538 176.300 -0.110 0.000 0.966 79 D CA 0.676 54.595 54.000 -0.135 0.000 0.868 79 D CB -0.282 40.385 40.800 -0.222 0.000 0.943 79 D HN 0.542 nan 8.370 nan 0.000 0.514 80 Y N 0.500 120.810 120.300 0.017 0.000 2.128 80 Y HA -0.155 4.396 4.550 0.000 0.000 0.284 80 Y C 2.086 177.996 175.900 0.016 0.000 1.154 80 Y CA 0.704 58.815 58.100 0.019 0.000 1.149 80 Y CB -0.388 38.088 38.460 0.027 0.000 0.976 80 Y HN -0.018 nan 8.280 nan 0.000 0.505 81 L N -0.049 121.277 121.223 0.171 0.000 2.376 81 L HA -0.095 4.245 4.340 0.000 0.000 0.219 81 L C 1.811 178.717 176.870 0.059 0.000 1.133 81 L CA 1.382 56.281 54.840 0.098 0.000 0.816 81 L CB -0.826 41.279 42.059 0.077 0.000 0.933 81 L HN 0.160 nan 8.230 nan 0.000 0.449 82 K N -1.783 118.643 120.400 0.043 0.000 2.305 82 K HA 0.044 4.364 4.320 0.000 0.000 0.199 82 K C 1.818 178.428 176.600 0.017 0.000 1.047 82 K CA 0.478 56.776 56.287 0.019 0.000 0.976 82 K CB 0.347 32.848 32.500 0.002 0.000 0.765 82 K HN 0.107 nan 8.250 nan 0.000 0.474 83 V N 0.620 120.549 119.914 0.026 0.000 3.085 83 V HA 0.165 4.285 4.120 0.000 0.000 0.245 83 V C 0.723 176.843 176.094 0.042 0.000 1.114 83 V CA 0.140 62.454 62.300 0.024 0.000 1.108 83 V CB 0.362 32.190 31.823 0.009 0.000 0.798 83 V HN 0.169 nan 8.190 nan 0.000 0.471 84 A N 1.077 123.937 122.820 0.067 0.000 2.498 84 A HA 0.336 4.656 4.320 0.000 0.000 0.239 84 A C 1.354 178.958 177.584 0.034 0.000 1.068 84 A CA 0.804 52.878 52.037 0.061 0.000 0.766 84 A CB 0.152 19.199 19.000 0.077 0.000 1.003 84 A HN 0.531 nan 8.150 nan 0.000 0.497 85 T N -0.529 114.038 114.554 0.021 0.000 2.990 85 T HA 0.242 4.592 4.350 0.000 0.000 0.250 85 T C 0.684 175.386 174.700 0.003 0.000 1.041 85 T CA 0.534 62.640 62.100 0.009 0.000 1.010 85 T CB -1.147 67.721 68.868 0.001 0.000 1.003 85 T HN 1.220 nan 8.240 nan 0.000 0.499 86 V N 1.350 121.265 119.914 0.001 0.000 2.963 86 V HA 0.391 4.511 4.120 0.000 0.000 0.306 86 V C 0.136 176.226 176.094 -0.007 0.000 1.077 86 V CA -0.638 61.656 62.300 -0.011 0.000 1.124 86 V CB 0.153 31.961 31.823 -0.024 0.000 0.987 86 V HN 0.235 nan 8.190 nan 0.000 0.487 87 T N 6.656 121.203 114.554 -0.011 0.000 2.752 87 T HA 0.313 4.663 4.350 0.000 0.000 0.295 87 T C -2.197 172.493 174.700 -0.016 0.000 0.923 87 T CA -0.329 61.768 62.100 -0.006 0.000 1.112 87 T CB 0.557 69.425 68.868 -0.000 0.000 0.884 87 T HN 0.837 nan 8.240 nan 0.000 0.525 88 P HA 0.139 nan 4.420 nan 0.000 0.276 88 P C -0.047 177.241 177.300 -0.020 0.000 1.230 88 P CA -0.349 62.735 63.100 -0.026 0.000 0.776 88 P CB 0.694 32.389 31.700 -0.008 0.000 0.888 89 S N 2.138 117.813 115.700 -0.042 0.000 2.562 89 S HA 0.235 4.705 4.470 0.000 0.000 0.281 89 S C 0.109 174.713 174.600 0.007 0.000 1.333 89 S CA 0.067 58.265 58.200 -0.003 0.000 1.052 89 S CB -0.398 62.797 63.200 -0.009 0.000 0.884 89 S HN 0.503 nan 8.310 nan 0.000 0.506 90 S N 3.024 118.739 115.700 0.025 0.000 2.614 90 S HA 0.702 5.173 4.470 0.000 0.000 0.288 90 S C -0.073 174.546 174.600 0.031 0.000 1.137 90 S CA 0.426 58.640 58.200 0.023 0.000 0.992 90 S CB 0.373 63.584 63.200 0.018 0.000 1.026 90 S HN 1.732 nan 8.310 nan 0.000 0.486 91 G N 3.828 112.647 108.800 0.031 0.000 2.796 91 G HA2 -0.123 3.837 3.960 0.000 0.000 0.571 91 G HA3 -0.123 3.837 3.960 0.000 0.000 0.571 91 G C -1.227 173.698 174.900 0.042 0.000 1.370 91 G CA -0.838 44.281 45.100 0.031 0.000 0.856 91 G HN 0.758 nan 8.290 nan 0.000 0.538 92 Q N -0.422 119.399 119.800 0.035 0.000 2.313 92 Q HA 0.553 4.893 4.340 0.000 0.000 0.266 92 Q C 0.412 176.445 176.000 0.055 0.000 0.989 92 Q CA 0.367 56.195 55.803 0.042 0.000 0.890 92 Q CB 1.077 29.826 28.738 0.018 0.000 1.200 92 Q HN 0.513 nan 8.270 nan 0.000 0.396 93 L N 1.286 122.560 121.223 0.084 0.000 2.370 93 L HA 0.437 4.777 4.340 0.000 0.000 0.266 93 L C 0.629 177.594 176.870 0.159 0.000 1.002 93 L CA -1.009 53.883 54.840 0.086 0.000 0.818 93 L CB 2.104 44.195 42.059 0.054 0.000 1.325 93 L HN 0.627 nan 8.230 nan 0.000 0.418 94 T N -1.623 113.017 114.554 0.144 0.000 2.813 94 T HA 0.193 4.543 4.350 0.000 0.000 0.297 94 T C 1.257 176.000 174.700 0.072 0.000 1.036 94 T CA -0.727 61.501 62.100 0.215 0.000 1.044 94 T CB 1.248 70.204 68.868 0.147 0.000 0.993 94 T HN 0.258 nan 8.240 nan 0.000 0.535 95 V N 1.664 121.536 119.914 -0.069 0.000 2.332 95 V HA -0.151 3.969 4.120 0.000 0.000 0.248 95 V C 2.850 178.892 176.094 -0.086 0.000 1.055 95 V CA 2.313 64.526 62.300 -0.146 0.000 1.038 95 V CB -1.050 30.603 31.823 -0.282 0.000 0.651 95 V HN 1.047 nan 8.190 nan 0.000 0.450 96 K N -0.086 120.283 120.400 -0.051 0.000 2.032 96 K HA -0.274 4.046 4.320 0.000 0.000 0.209 96 K C 2.252 178.826 176.600 -0.044 0.000 1.048 96 K CA 1.985 58.257 56.287 -0.025 0.000 0.927 96 K CB -0.193 32.309 32.500 0.004 0.000 0.712 96 K HN 0.541 nan 8.250 nan 0.000 0.441 97 Q N -0.063 119.712 119.800 -0.042 0.000 2.124 97 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 97 Q C 2.223 178.131 176.000 -0.155 0.000 0.977 97 Q CA 1.951 57.719 55.803 -0.058 0.000 0.850 97 Q CB -0.104 28.622 28.738 -0.019 0.000 0.901 97 Q HN 0.414 nan 8.270 nan 0.000 0.429 98 M N 0.001 119.445 119.600 -0.260 0.000 2.080 98 M HA -0.200 4.280 4.480 0.000 0.000 0.260 98 M C 2.130 178.040 176.300 -0.650 0.000 1.068 98 M CA 1.522 56.417 55.300 -0.676 0.000 1.109 98 M CB -0.300 31.793 32.600 -0.846 0.000 1.342 98 M HN 0.218 nan 8.290 nan 0.000 0.405 99 I N -0.113 120.283 120.570 -0.290 0.000 2.226 99 I HA -0.264 3.906 4.170 0.000 0.000 0.245 99 I C 2.204 178.285 176.117 -0.060 0.000 1.100 99 I CA 1.406 62.641 61.300 -0.109 0.000 1.374 99 I CB -0.436 37.550 38.000 -0.022 0.000 1.057 99 I HN 0.339 nan 8.210 nan 0.000 0.413 100 E N 0.491 120.656 120.200 -0.059 0.000 2.077 100 E HA -0.291 4.059 4.350 0.000 0.000 0.193 100 E C 2.065 178.652 176.600 -0.022 0.000 0.989 100 E CA 1.381 57.772 56.400 -0.015 0.000 0.800 100 E CB -0.110 29.584 29.700 -0.010 0.000 0.746 100 E HN 0.474 nan 8.360 nan 0.000 0.452 101 E N 0.678 120.830 120.200 -0.079 0.000 2.051 101 E HA -0.206 4.144 4.350 0.000 0.000 0.192 101 E C 2.062 178.643 176.600 -0.031 0.000 0.991 101 E CA 1.028 57.396 56.400 -0.053 0.000 0.799 101 E CB -0.072 29.589 29.700 -0.065 0.000 0.748 101 E HN 0.219 nan 8.360 nan 0.000 0.449 102 A N 0.996 123.767 122.820 -0.083 0.000 1.883 102 A HA -0.188 4.133 4.320 0.000 0.000 0.217 102 A C 2.176 179.853 177.584 0.155 0.000 1.186 102 A CA 1.554 53.585 52.037 -0.010 0.000 0.624 102 A CB -0.709 18.282 19.000 -0.016 0.000 0.822 102 A HN 0.351 nan 8.150 nan 0.000 0.444 103 I N -0.204 120.470 120.570 0.172 0.000 2.163 103 I HA -0.309 3.861 4.170 0.000 0.000 0.243 103 I C 3.001 179.223 176.117 0.174 0.000 1.085 103 I CA 1.164 62.598 61.300 0.223 0.000 1.347 103 I CB -0.391 37.705 38.000 0.160 0.000 1.044 103 I HN 0.360 nan 8.210 nan 0.000 0.408 104 A N 0.795 123.673 122.820 0.096 0.000 1.883 104 A HA -0.283 4.037 4.320 0.000 0.000 0.217 104 A C 2.065 179.684 177.584 0.059 0.000 1.186 104 A CA 2.487 54.564 52.037 0.067 0.000 0.624 104 A CB -1.171 17.851 19.000 0.037 0.000 0.822 104 A HN 0.525 nan 8.150 nan 0.000 0.444 105 N N -1.564 117.154 118.700 0.030 0.000 2.120 105 N HA -0.163 4.577 4.740 0.000 0.000 0.188 105 N C 1.805 177.316 175.510 0.001 0.000 1.024 105 N CA 1.085 54.123 53.050 -0.019 0.000 0.852 105 N CB -0.270 38.165 38.487 -0.088 0.000 1.003 105 N HN 0.547 nan 8.380 nan 0.000 0.424 106 H N 1.099 120.242 119.070 0.121 0.000 2.352 106 H HA -0.083 4.473 4.556 0.000 0.000 0.299 106 H C 1.707 177.093 175.328 0.097 0.000 1.097 106 H CA 1.182 57.337 56.048 0.179 0.000 1.311 106 H CB -0.004 29.934 29.762 0.293 0.000 1.377 106 H HN 0.420 nan 8.280 nan 0.000 0.504 107 E N 0.107 120.433 120.200 0.209 0.000 2.077 107 E HA -0.145 4.205 4.350 0.000 0.000 0.193 107 E C 2.270 178.911 176.600 0.068 0.000 0.989 107 E CA 0.612 57.089 56.400 0.128 0.000 0.800 107 E CB -0.067 29.696 29.700 0.105 0.000 0.746 107 E HN 0.105 nan 8.360 nan 0.000 0.452 108 L N 1.201 122.450 121.223 0.043 0.000 2.012 108 L HA -0.181 4.160 4.340 0.000 0.000 0.210 108 L C 2.030 178.887 176.870 -0.021 0.000 1.073 108 L CA 1.620 56.464 54.840 0.007 0.000 0.748 108 L CB -0.361 41.696 42.059 -0.003 0.000 0.891 108 L HN 0.125 nan 8.230 nan 0.000 0.431 109 I N -0.893 119.644 120.570 -0.055 0.000 2.226 109 I HA -0.332 3.838 4.170 0.000 0.000 0.245 109 I C 2.424 178.466 176.117 -0.125 0.000 1.100 109 I CA 1.560 62.766 61.300 -0.157 0.000 1.374 109 I CB -0.288 37.484 38.000 -0.380 0.000 1.057 109 I HN 0.255 nan 8.210 nan 0.000 0.413 110 I N 0.264 120.819 120.570 -0.025 0.000 2.163 110 I HA -0.300 3.870 4.170 0.000 0.000 0.243 110 I C 2.567 178.792 176.117 0.179 0.000 1.085 110 I CA 1.634 62.995 61.300 0.102 0.000 1.347 110 I CB -0.601 37.502 38.000 0.171 0.000 1.044 110 I HN 0.223 nan 8.210 nan 0.000 0.408 111 T N 0.132 114.737 114.554 0.084 0.000 2.684 111 T HA -0.207 4.143 4.350 0.000 0.000 0.267 111 T C 1.771 176.490 174.700 0.031 0.000 1.036 111 T CA 1.539 63.669 62.100 0.051 0.000 1.148 111 T CB -0.289 68.584 68.868 0.008 0.000 0.863 111 T HN 0.418 nan 8.240 nan 0.000 0.436 112 E N 0.607 120.790 120.200 -0.028 0.000 2.077 112 E HA -0.063 4.287 4.350 0.000 0.000 0.193 112 E C 2.287 178.774 176.600 -0.188 0.000 0.989 112 E CA 0.977 57.321 56.400 -0.093 0.000 0.800 112 E CB -0.210 29.428 29.700 -0.104 0.000 0.746 112 E HN 0.490 nan 8.360 nan 0.000 0.452 113 M N -0.217 119.269 119.600 -0.190 0.000 2.175 113 M HA -0.150 4.330 4.480 0.000 0.000 0.264 113 M C 1.948 178.085 176.300 -0.272 0.000 1.063 113 M CA 1.388 56.490 55.300 -0.330 0.000 1.119 113 M CB -0.350 32.144 32.600 -0.177 0.000 1.377 113 M HN 0.185 nan 8.290 nan 0.000 0.415 114 H N -0.363 118.640 119.070 -0.112 0.000 2.326 114 H HA -0.161 4.395 4.556 0.000 0.000 0.301 114 H C 2.159 177.439 175.328 -0.081 0.000 1.081 114 H CA 1.916 57.926 56.048 -0.063 0.000 1.334 114 H CB -0.162 29.581 29.762 -0.032 0.000 1.385 114 H HN 0.410 nan 8.280 nan 0.000 0.504 115 Q N 0.642 120.454 119.800 0.020 0.000 2.050 115 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 115 Q C 1.070 177.018 176.000 -0.087 0.000 0.980 115 Q CA 1.892 57.678 55.803 -0.029 0.000 0.840 115 Q CB 0.086 28.800 28.738 -0.039 0.000 0.898 115 Q HN 0.472 nan 8.270 nan 0.000 0.424 116 D N 0.212 120.477 120.400 -0.224 0.000 2.178 116 D HA -0.082 4.558 4.640 0.000 0.000 0.202 116 D C 1.703 177.925 176.300 -0.130 0.000 0.974 116 D CA 1.180 54.991 54.000 -0.315 0.000 0.841 116 D CB -0.210 40.089 40.800 -0.835 0.000 0.953 116 D HN 0.411 nan 8.370 nan 0.000 0.478 117 A N 1.125 123.887 122.820 -0.097 0.000 1.902 117 A HA -0.199 4.121 4.320 0.000 0.000 0.217 117 A C 2.064 179.688 177.584 0.068 0.000 1.181 117 A CA 1.288 53.388 52.037 0.105 0.000 0.623 117 A CB -0.442 18.591 19.000 0.056 0.000 0.818 117 A HN 0.172 nan 8.150 nan 0.000 0.443 118 E N -0.284 119.934 120.200 0.030 0.000 2.051 118 E HA -0.181 4.169 4.350 0.000 0.000 0.192 118 E C 1.922 178.541 176.600 0.032 0.000 0.991 118 E CA 1.370 57.789 56.400 0.032 0.000 0.799 118 E CB -0.328 29.386 29.700 0.024 0.000 0.748 118 E HN 0.719 nan 8.360 nan 0.000 0.449 119 I N 1.151 121.737 120.570 0.027 0.000 2.179 119 I HA -0.270 3.900 4.170 0.000 0.000 0.242 119 I C 2.623 178.772 176.117 0.053 0.000 1.088 119 I CA 1.019 62.338 61.300 0.033 0.000 1.357 119 I CB -0.380 37.634 38.000 0.024 0.000 1.051 119 I HN 0.064 nan 8.210 nan 0.000 0.409 120 A N 0.337 123.210 122.820 0.088 0.000 1.908 120 A HA -0.214 4.106 4.320 0.000 0.000 0.218 120 A C 2.390 180.008 177.584 0.055 0.000 1.181 120 A CA 2.520 54.611 52.037 0.090 0.000 0.627 120 A CB -1.119 17.966 19.000 0.142 0.000 0.818 120 A HN 0.396 nan 8.150 nan 0.000 0.445 121 T N -0.566 114.019 114.554 0.053 0.000 2.746 121 T HA -0.127 4.223 4.350 0.000 0.000 0.267 121 T C 1.896 176.612 174.700 0.027 0.000 1.039 121 T CA 1.707 63.829 62.100 0.036 0.000 1.142 121 T CB -0.224 68.666 68.868 0.035 0.000 0.866 121 T HN 0.667 nan 8.240 nan 0.000 0.444 122 E N 1.682 121.898 120.200 0.027 0.000 2.118 122 E HA -0.050 4.300 4.350 0.000 0.000 0.195 122 E C 1.981 178.592 176.600 0.018 0.000 0.992 122 E CA 1.299 57.711 56.400 0.020 0.000 0.804 122 E CB -0.446 29.265 29.700 0.019 0.000 0.741 122 E HN 0.458 nan 8.360 nan 0.000 0.458 123 A N -0.606 122.228 122.820 0.022 0.000 2.206 123 A HA 0.296 4.616 4.320 0.000 0.000 0.211 123 A C 1.860 179.452 177.584 0.014 0.000 1.158 123 A CA 0.960 53.008 52.037 0.019 0.000 0.761 123 A CB -0.761 18.253 19.000 0.023 0.000 0.801 123 A HN 0.548 nan 8.150 nan 0.000 0.473 124 G N -0.345 108.464 108.800 0.015 0.000 2.148 124 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 124 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 124 G C 0.094 174.998 174.900 0.008 0.000 0.981 124 G CA 0.451 45.558 45.100 0.010 0.000 0.670 124 G HN 0.576 nan 8.290 nan 0.000 0.528 125 D N 0.987 121.394 120.400 0.011 0.000 2.558 125 D HA 0.312 4.952 4.640 0.000 0.000 0.221 125 D C 2.167 178.468 176.300 0.002 0.000 1.143 125 D CA -0.188 53.815 54.000 0.004 0.000 1.010 125 D CB -0.667 40.139 40.800 0.008 0.000 1.068 125 D HN 0.555 nan 8.370 nan 0.000 0.511 126 I N -0.335 120.233 120.570 -0.002 0.000 2.361 126 I HA 0.006 4.176 4.170 0.000 0.000 0.251 126 I C 1.853 177.959 176.117 -0.018 0.000 1.133 126 I CA 0.955 62.252 61.300 -0.004 0.000 1.413 126 I CB -0.305 37.693 38.000 -0.004 0.000 1.073 126 I HN 0.204 nan 8.210 nan 0.000 0.424 127 G N 1.210 109.992 108.800 -0.030 0.000 2.404 127 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 127 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 127 G C 1.554 176.402 174.900 -0.087 0.000 1.174 127 G CA 1.386 46.456 45.100 -0.051 0.000 0.780 127 G HN 0.415 nan 8.290 nan 0.000 0.537 128 T N 1.690 116.186 114.554 -0.095 0.000 2.777 128 T HA 0.052 4.402 4.350 0.000 0.000 0.266 128 T C 2.823 177.426 174.700 -0.161 0.000 1.040 128 T CA 1.418 63.407 62.100 -0.185 0.000 1.141 128 T CB -0.368 68.427 68.868 -0.121 0.000 0.868 128 T HN 0.361 nan 8.240 nan 0.000 0.444 129 A N 1.658 124.474 122.820 -0.008 0.000 1.908 129 A HA -0.198 4.122 4.320 0.000 0.000 0.218 129 A C 2.081 179.684 177.584 0.032 0.000 1.181 129 A CA 2.244 54.325 52.037 0.073 0.000 0.627 129 A CB -0.934 18.100 19.000 0.057 0.000 0.818 129 A HN 0.549 nan 8.150 nan 0.000 0.445 130 D N -0.866 119.523 120.400 -0.019 0.000 2.117 130 D HA -0.154 4.486 4.640 0.000 0.000 0.197 130 D C 1.780 178.052 176.300 -0.047 0.000 0.987 130 D CA 1.322 55.306 54.000 -0.026 0.000 0.829 130 D CB -0.171 40.609 40.800 -0.032 0.000 0.961 130 D HN 0.241 nan 8.370 nan 0.000 0.460 131 L N -0.215 120.936 121.223 -0.119 0.000 1.989 131 L HA -0.194 4.146 4.340 0.000 0.000 0.211 131 L C 1.952 178.760 176.870 -0.103 0.000 1.071 131 L CA 1.790 56.530 54.840 -0.167 0.000 0.749 131 L CB -1.131 40.745 42.059 -0.305 0.000 0.890 131 L HN 0.277 nan 8.230 nan 0.000 0.431 132 Y N -0.749 119.535 120.300 -0.028 0.000 2.181 132 Y HA -0.260 4.290 4.550 0.000 0.000 0.288 132 Y C 2.484 178.343 175.900 -0.068 0.000 1.146 132 Y CA 1.381 59.456 58.100 -0.041 0.000 1.164 132 Y CB -0.668 37.761 38.460 -0.052 0.000 0.982 132 Y HN 0.221 nan 8.280 nan 0.000 0.515 133 T N -0.150 114.454 114.554 0.084 0.000 2.746 133 T HA -0.220 4.130 4.350 0.000 0.000 0.267 133 T C 1.849 176.551 174.700 0.004 0.000 1.039 133 T CA 1.564 63.667 62.100 0.005 0.000 1.142 133 T CB -0.241 68.629 68.868 0.003 0.000 0.866 133 T HN 0.311 nan 8.240 nan 0.000 0.444 134 R N 0.597 121.103 120.500 0.009 0.000 2.057 134 R HA 0.073 4.413 4.340 0.000 0.000 0.229 134 R C 2.380 178.691 176.300 0.017 0.000 1.136 134 R CA 1.027 57.129 56.100 0.003 0.000 0.952 134 R CB -0.380 29.913 30.300 -0.011 0.000 0.848 134 R HN 0.329 nan 8.270 nan 0.000 0.430 135 L N 0.394 121.645 121.223 0.047 0.000 2.083 135 L HA -0.135 4.205 4.340 0.000 0.000 0.209 135 L C 2.512 179.475 176.870 0.155 0.000 1.083 135 L CA 0.816 55.711 54.840 0.092 0.000 0.752 135 L CB -0.484 41.664 42.059 0.148 0.000 0.899 135 L HN 0.174 nan 8.230 nan 0.000 0.433 136 V N -0.057 119.933 119.914 0.128 0.000 2.490 136 V HA -0.304 3.816 4.120 0.000 0.000 0.250 136 V C 2.406 178.566 176.094 0.110 0.000 1.061 136 V CA 1.760 64.135 62.300 0.126 0.000 1.064 136 V CB -0.179 31.618 31.823 -0.044 0.000 0.670 136 V HN 0.551 nan 8.190 nan 0.000 0.461 137 Q N -0.991 118.838 119.800 0.048 0.000 2.119 137 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 137 Q C 2.201 178.186 176.000 -0.025 0.000 0.972 137 Q CA 2.054 57.874 55.803 0.027 0.000 0.847 137 Q CB -0.309 28.437 28.738 0.013 0.000 0.903 137 Q HN 0.619 nan 8.270 nan 0.000 0.433 138 T N 0.042 114.535 114.554 -0.102 0.000 2.777 138 T HA -0.141 4.209 4.350 0.000 0.000 0.266 138 T C 1.504 175.869 174.700 -0.559 0.000 1.040 138 T CA 1.009 62.907 62.100 -0.337 0.000 1.141 138 T CB -0.228 68.421 68.868 -0.366 0.000 0.868 138 T HN 0.374 nan 8.240 nan 0.000 0.444 139 H N 1.364 120.305 119.070 -0.215 0.000 2.353 139 H HA -0.023 4.533 4.556 0.000 0.000 0.300 139 H C 2.506 177.790 175.328 -0.073 0.000 1.090 139 H CA 1.389 57.386 56.048 -0.085 0.000 1.327 139 H CB -0.088 29.774 29.762 0.166 0.000 1.383 139 H HN 0.492 nan 8.280 nan 0.000 0.508 140 Q N 0.538 120.409 119.800 0.119 0.000 2.124 140 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 140 Q C 2.394 178.502 176.000 0.180 0.000 0.977 140 Q CA 1.094 56.982 55.803 0.142 0.000 0.850 140 Q CB 0.111 28.930 28.738 0.134 0.000 0.901 140 Q HN 0.328 nan 8.270 nan 0.000 0.429 141 K N 0.262 120.734 120.400 0.120 0.000 2.026 141 K HA -0.197 4.123 4.320 0.000 0.000 0.208 141 K C 1.715 178.479 176.600 0.273 0.000 1.048 141 K CA 1.482 57.935 56.287 0.277 0.000 0.929 141 K CB -0.098 32.476 32.500 0.124 0.000 0.713 141 K HN 0.411 nan 8.250 nan 0.000 0.439 142 H N -0.493 118.529 119.070 -0.080 0.000 2.352 142 H HA -0.152 4.404 4.556 0.000 0.000 0.299 142 H C 2.441 177.720 175.328 -0.082 0.000 1.097 142 H CA 1.423 57.345 56.048 -0.209 0.000 1.311 142 H CB 0.011 29.471 29.762 -0.502 0.000 1.377 142 H HN 0.216 nan 8.280 nan 0.000 0.504 143 R N 0.597 121.128 120.500 0.050 0.000 2.073 143 R HA -0.191 4.150 4.340 0.000 0.000 0.234 143 R C 2.295 178.772 176.300 0.295 0.000 1.134 143 R CA 1.734 57.933 56.100 0.165 0.000 0.952 143 R CB -0.420 29.990 30.300 0.184 0.000 0.850 143 R HN 0.417 nan 8.270 nan 0.000 0.433 144 W N 1.033 122.437 121.300 0.173 0.000 2.333 144 W HA -0.208 4.452 4.660 0.000 0.000 0.316 144 W C 1.580 178.239 176.519 0.232 0.000 1.215 144 W CA 1.314 58.767 57.345 0.179 0.000 1.278 144 W CB -1.014 28.551 29.460 0.175 0.000 1.154 144 W HN 0.048 nan 8.180 nan 0.000 0.486 145 F N 0.665 120.435 119.950 -0.301 0.000 2.091 145 F HA -0.256 4.271 4.527 0.000 0.000 0.299 145 F C 2.505 178.299 175.800 -0.009 0.000 1.103 145 F CA 2.337 60.095 58.000 -0.403 0.000 1.228 145 F CB -1.264 37.594 39.000 -0.236 0.000 0.984 145 F HN -0.134 nan 8.300 nan 0.000 0.477 146 L N -0.535 120.864 121.223 0.293 0.000 2.046 146 L HA -0.241 4.099 4.340 0.000 0.000 0.208 146 L C 2.368 179.386 176.870 0.247 0.000 1.077 146 L CA 1.442 56.449 54.840 0.279 0.000 0.747 146 L CB -0.648 41.554 42.059 0.239 0.000 0.896 146 L HN 0.050 nan 8.230 nan 0.000 0.432 147 K N -0.318 120.200 120.400 0.197 0.000 2.103 147 K HA -0.187 4.133 4.320 0.000 0.000 0.207 147 K C 2.065 178.734 176.600 0.114 0.000 1.048 147 K CA 1.181 57.564 56.287 0.161 0.000 0.930 147 K CB -0.069 32.543 32.500 0.186 0.000 0.716 147 K HN 0.230 nan 8.250 nan 0.000 0.444 148 E N 0.265 120.489 120.200 0.040 0.000 2.118 148 E HA -0.168 4.182 4.350 0.000 0.000 0.195 148 E C 1.842 178.360 176.600 -0.135 0.000 0.992 148 E CA 1.175 57.514 56.400 -0.102 0.000 0.804 148 E CB -0.261 29.236 29.700 -0.339 0.000 0.741 148 E HN 0.313 nan 8.360 nan 0.000 0.458 149 F N 0.093 119.990 119.950 -0.088 0.000 2.333 149 F HA -0.142 4.385 4.527 0.000 0.000 0.300 149 F C 1.922 177.698 175.800 -0.040 0.000 1.083 149 F CA 0.473 58.429 58.000 -0.074 0.000 1.395 149 F CB 0.048 39.002 39.000 -0.076 0.000 1.056 149 F HN 0.030 nan 8.300 nan 0.000 0.529 150 L N -0.716 120.592 121.223 0.141 0.000 2.567 150 L HA 0.280 4.620 4.340 0.000 0.000 0.225 150 L C 1.268 178.167 176.870 0.047 0.000 1.119 150 L CA -0.162 54.731 54.840 0.089 0.000 0.871 150 L CB -1.492 40.619 42.059 0.086 0.000 1.036 150 L HN -0.080 nan 8.230 nan 0.000 0.459 151 A N -0.078 122.755 122.820 0.023 0.000 2.407 151 A HA 0.410 4.730 4.320 0.000 0.000 0.248 151 A C 0.503 178.084 177.584 -0.005 0.000 1.082 151 A CA -0.069 51.971 52.037 0.005 0.000 0.785 151 A CB 0.325 19.317 19.000 -0.012 0.000 1.020 151 A HN 0.237 nan 8.150 nan 0.000 0.489 152 K N -0.301 120.098 120.400 -0.002 0.000 2.313 152 K HA 0.650 4.970 4.320 0.000 0.000 0.235 152 K C 0.559 177.153 176.600 -0.010 0.000 1.035 152 K CA -0.305 55.980 56.287 -0.004 0.000 0.868 152 K CB 1.575 34.077 32.500 0.005 0.000 1.232 152 K HN 1.513 nan 8.250 nan 0.000 0.459 153 G N 1.927 110.721 108.800 -0.009 0.000 2.182 153 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 153 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 153 G C 0.225 175.114 174.900 -0.018 0.000 1.042 153 G CA 0.802 45.895 45.100 -0.011 0.000 0.775 153 G HN 0.856 nan 8.290 nan 0.000 0.501 154 D N -1.195 119.189 120.400 -0.026 0.000 2.269 154 D HA 0.309 4.949 4.640 0.000 0.000 0.208 154 D C 2.065 178.349 176.300 -0.027 0.000 0.963 154 D CA 1.359 55.338 54.000 -0.035 0.000 0.864 154 D CB -0.412 40.356 40.800 -0.053 0.000 0.936 154 D HN 1.604 nan 8.370 nan 0.000 0.505 155 G N -0.437 108.351 108.800 -0.020 0.000 2.176 155 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 155 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 155 G C 0.849 175.741 174.900 -0.014 0.000 0.979 155 G CA 0.548 45.639 45.100 -0.015 0.000 0.641 155 G HN 0.417 nan 8.290 nan 0.000 0.530 156 L N -0.614 120.598 121.223 -0.018 0.000 2.515 156 L HA 0.342 4.682 4.340 0.000 0.000 0.202 156 L C 2.346 179.209 176.870 -0.011 0.000 1.056 156 L CA 1.194 56.025 54.840 -0.016 0.000 0.847 156 L CB 0.278 42.324 42.059 -0.022 0.000 1.131 156 L HN 0.548 nan 8.230 nan 0.000 0.484 157 V N -4.972 114.935 119.914 -0.012 0.000 3.382 157 V HA 0.384 4.504 4.120 0.000 0.000 0.296 157 V C 0.323 176.416 176.094 -0.002 0.000 1.529 157 V CA 0.223 62.521 62.300 -0.004 0.000 1.048 157 V CB 0.184 32.006 31.823 -0.002 0.000 0.878 157 V HN 0.308 nan 8.190 nan 0.000 0.442 158 S N 0.000 115.695 115.700 -0.008 0.000 2.498 158 S HA 0.000 4.470 4.470 0.000 0.000 0.327 158 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 158 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517