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 3iab_1_B DATA FIRST_RESID 14 DATA SEQUENCE RVTKHPSLKT LTHKQIHTTI FVKSTTPYVS ALKRINKFLD SVHKQGSSYV DATA SEQUENCE AVLGXGKAVE KTLALGCHFQ DQKNKKIEVY TKTIEVLDEV IXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XQLKKRAVSG VELRIYV 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.308 176.300 0.013 0.000 0.893 14 R CA 0.000 56.108 56.100 0.013 0.000 0.921 14 R CB 0.000 30.305 30.300 0.008 0.000 0.687 15 V N 1.082 121.004 119.914 0.014 0.000 2.313 15 V HA -0.146 3.974 4.120 0.000 0.000 0.253 15 V C 0.661 176.757 176.094 0.003 0.000 1.070 15 V CA 2.536 64.842 62.300 0.009 0.000 1.057 15 V CB -0.034 31.796 31.823 0.012 0.000 0.653 15 V HN 0.447 nan 8.190 nan 0.000 0.450 16 T N -0.598 113.964 114.554 0.013 0.000 2.889 16 T HA 0.470 4.820 4.350 0.000 0.000 0.315 16 T C -1.549 173.165 174.700 0.024 0.000 1.291 16 T CA -0.880 61.214 62.100 -0.011 0.000 1.028 16 T CB 1.446 70.276 68.868 -0.063 0.000 1.235 16 T HN 0.537 nan 8.240 nan 0.000 0.491 17 K N 3.310 123.704 120.400 -0.009 0.000 2.413 17 K HA 0.499 4.819 4.320 0.000 0.000 0.257 17 K C -0.460 176.140 176.600 0.001 0.000 0.946 17 K CA -0.997 55.315 56.287 0.042 0.000 0.823 17 K CB 1.117 33.635 32.500 0.029 0.000 1.109 17 K HN 0.616 nan 8.250 nan 0.000 0.427 18 H N 3.072 122.132 119.070 -0.018 0.000 2.629 18 H HA 0.156 4.712 4.556 0.000 0.000 0.357 18 H C -1.877 173.433 175.328 -0.030 0.000 1.121 18 H CA -1.229 54.804 56.048 -0.024 0.000 1.406 18 H CB 0.969 30.718 29.762 -0.022 0.000 1.456 18 H HN 0.562 nan 8.280 nan 0.000 0.579 19 P HA -0.003 nan 4.420 nan 0.000 0.279 19 P C -0.364 176.940 177.300 0.006 0.000 1.282 19 P CA -0.594 62.507 63.100 0.000 0.000 0.788 19 P CB 0.598 32.267 31.700 -0.052 0.000 1.139 20 S N -0.478 115.205 115.700 -0.027 0.000 2.580 20 S HA 0.283 4.753 4.470 0.000 0.000 0.274 20 S C 0.388 174.967 174.600 -0.034 0.000 1.329 20 S CA -0.732 57.456 58.200 -0.019 0.000 1.036 20 S CB -0.274 62.920 63.200 -0.010 0.000 0.919 20 S HN 0.291 nan 8.310 nan 0.000 0.515 21 L N 2.259 123.473 121.223 -0.015 0.000 2.410 21 L HA 0.292 4.632 4.340 0.000 0.000 0.273 21 L C 0.390 177.256 176.870 -0.008 0.000 1.152 21 L CA 0.173 55.004 54.840 -0.016 0.000 0.855 21 L CB 0.340 42.394 42.059 -0.008 0.000 1.129 21 L HN 0.716 nan 8.230 nan 0.000 0.463 22 K N 2.094 122.486 120.400 -0.014 0.000 2.575 22 K HA 0.248 4.568 4.320 0.000 0.000 0.236 22 K C -0.664 175.952 176.600 0.027 0.000 0.976 22 K CA -0.362 55.936 56.287 0.018 0.000 0.985 22 K CB 1.176 33.671 32.500 -0.008 0.000 1.198 22 K HN 0.412 nan 8.250 nan 0.000 0.464 23 T N 4.049 118.622 114.554 0.031 0.000 3.842 23 T HA 0.181 4.531 4.350 0.000 0.000 0.267 23 T C 0.109 174.832 174.700 0.037 0.000 1.173 23 T CA -0.044 62.072 62.100 0.027 0.000 1.142 23 T CB -0.585 68.295 68.868 0.019 0.000 1.191 23 T HN 0.254 nan 8.240 nan 0.000 0.895 24 L N 2.372 123.622 121.223 0.044 0.000 2.334 24 L HA 0.564 4.904 4.340 0.000 0.000 0.273 24 L C 1.097 177.994 176.870 0.046 0.000 1.013 24 L CA -1.119 53.751 54.840 0.050 0.000 0.816 24 L CB 1.710 43.812 42.059 0.072 0.000 1.278 24 L HN 0.412 nan 8.230 nan 0.000 0.431 25 T N -4.068 110.514 114.554 0.047 0.000 2.881 25 T HA 0.105 4.455 4.350 0.000 0.000 0.278 25 T C 1.070 175.825 174.700 0.091 0.000 0.982 25 T CA -0.415 61.727 62.100 0.070 0.000 0.989 25 T CB 0.968 69.874 68.868 0.065 0.000 1.058 25 T HN 0.666 nan 8.240 nan 0.000 0.529 26 H N 0.783 119.880 119.070 0.045 0.000 2.387 26 H HA -0.070 4.486 4.556 0.000 0.000 0.299 26 H C 1.629 177.038 175.328 0.135 0.000 1.099 26 H CA 1.883 57.979 56.048 0.080 0.000 1.315 26 H CB 0.087 29.898 29.762 0.082 0.000 1.380 26 H HN 0.650 nan 8.280 nan 0.000 0.513 27 K N 0.136 120.600 120.400 0.108 0.000 2.217 27 K HA -0.083 4.237 4.320 0.000 0.000 0.202 27 K C 2.449 179.050 176.600 0.002 0.000 1.051 27 K CA 0.896 57.214 56.287 0.053 0.000 0.952 27 K CB 0.091 32.627 32.500 0.059 0.000 0.736 27 K HN 0.455 nan 8.250 nan 0.000 0.453 28 Q N 0.619 120.417 119.800 -0.003 0.000 2.123 28 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 28 Q C 2.032 178.022 176.000 -0.016 0.000 0.966 28 Q CA 0.979 56.772 55.803 -0.015 0.000 0.845 28 Q CB -0.041 28.700 28.738 0.005 0.000 0.907 28 Q HN 0.302 nan 8.270 nan 0.000 0.439 29 I N 0.282 120.818 120.570 -0.057 0.000 2.423 29 I HA -0.265 3.905 4.170 0.000 0.000 0.254 29 I C 1.583 177.595 176.117 -0.175 0.000 1.151 29 I CA 1.010 62.235 61.300 -0.126 0.000 1.421 29 I CB -0.157 37.698 38.000 -0.243 0.000 1.079 29 I HN 0.289 nan 8.210 nan 0.000 0.431 30 H N -0.543 118.508 119.070 -0.031 0.000 2.529 30 H HA 0.161 4.717 4.556 0.000 0.000 0.277 30 H C 1.610 177.034 175.328 0.161 0.000 1.004 30 H CA 1.197 57.249 56.048 0.007 0.000 1.167 30 H CB 0.341 29.999 29.762 -0.174 0.000 1.445 30 H HN 0.414 nan 8.280 nan 0.000 0.554 31 T N -3.093 111.597 114.554 0.226 0.000 3.004 31 T HA 0.117 4.467 4.350 0.000 0.000 0.266 31 T C 0.796 175.490 174.700 -0.009 0.000 0.986 31 T CA -0.190 61.994 62.100 0.140 0.000 0.902 31 T CB 0.476 69.293 68.868 -0.086 0.000 1.118 31 T HN -0.091 nan 8.240 nan 0.000 0.522 32 T N 2.584 117.084 114.554 -0.089 0.000 2.797 32 T HA 0.699 5.049 4.350 0.000 0.000 0.279 32 T C -0.521 173.830 174.700 -0.581 0.000 0.991 32 T CA -0.517 61.372 62.100 -0.351 0.000 0.979 32 T CB 1.505 70.175 68.868 -0.329 0.000 0.943 32 T HN 0.236 nan 8.240 nan 0.000 0.444 33 I N 2.650 122.780 120.570 -0.733 0.000 2.493 33 I HA 0.495 4.665 4.170 0.000 0.000 0.298 33 I C -1.014 174.732 176.117 -0.619 0.000 0.998 33 I CA -0.923 59.986 61.300 -0.651 0.000 1.137 33 I CB 1.564 39.169 38.000 -0.659 0.000 1.310 33 I HN 0.529 nan 8.210 nan 0.000 0.445 34 F N 4.768 124.608 119.950 -0.182 0.000 2.449 34 F HA 0.424 4.951 4.527 0.000 0.000 0.342 34 F C -0.055 175.690 175.800 -0.092 0.000 1.127 34 F CA -0.832 57.101 58.000 -0.112 0.000 0.975 34 F CB 1.657 40.607 39.000 -0.082 0.000 1.146 34 F HN -0.023 nan 8.300 nan 0.000 0.444 35 V N 4.474 124.427 119.914 0.065 0.000 2.432 35 V HA 0.290 4.410 4.120 0.000 0.000 0.275 35 V C 0.139 176.268 176.094 0.057 0.000 1.043 35 V CA -0.988 61.332 62.300 0.033 0.000 0.925 35 V CB 1.088 32.910 31.823 -0.001 0.000 0.985 35 V HN 0.644 nan 8.190 nan 0.000 0.466 36 K N 2.528 122.955 120.400 0.044 0.000 2.087 36 K HA 0.370 4.690 4.320 0.000 0.000 0.255 36 K C 1.128 177.747 176.600 0.032 0.000 0.988 36 K CA -0.471 55.838 56.287 0.036 0.000 0.915 36 K CB 1.282 33.798 32.500 0.026 0.000 1.043 36 K HN 0.639 nan 8.250 nan 0.000 0.457 37 S N 0.434 116.150 115.700 0.028 0.000 2.383 37 S HA -0.174 4.296 4.470 0.000 0.000 0.229 37 S C 1.898 176.514 174.600 0.027 0.000 1.030 37 S CA 2.096 60.312 58.200 0.027 0.000 1.002 37 S CB -0.384 62.828 63.200 0.021 0.000 0.829 37 S HN 0.860 nan 8.310 nan 0.000 0.467 38 T N 0.003 114.570 114.554 0.023 0.000 2.951 38 T HA -0.015 4.335 4.350 0.000 0.000 0.268 38 T C 0.862 175.578 174.700 0.027 0.000 1.073 38 T CA 0.628 62.740 62.100 0.021 0.000 1.134 38 T CB -0.922 67.955 68.868 0.015 0.000 0.884 38 T HN 0.232 nan 8.240 nan 0.000 0.479 39 T N 4.831 119.402 114.554 0.029 0.000 2.822 39 T HA 0.232 4.582 4.350 0.000 0.000 0.288 39 T C -2.360 172.366 174.700 0.044 0.000 0.991 39 T CA -0.742 61.376 62.100 0.030 0.000 1.176 39 T CB 0.453 69.334 68.868 0.023 0.000 0.951 39 T HN 0.317 nan 8.240 nan 0.000 0.526 40 P HA 0.161 nan 4.420 nan 0.000 0.274 40 P C 0.333 177.687 177.300 0.089 0.000 1.237 40 P CA -0.657 62.485 63.100 0.070 0.000 0.793 40 P CB 0.571 32.304 31.700 0.054 0.000 0.977 41 Y N 1.763 122.061 120.300 -0.004 0.000 2.114 41 Y HA -0.236 4.314 4.550 0.000 0.000 0.284 41 Y C 1.930 177.817 175.900 -0.023 0.000 1.143 41 Y CA 1.921 60.013 58.100 -0.012 0.000 1.135 41 Y CB -0.889 37.559 38.460 -0.021 0.000 0.980 41 Y HN 0.010 nan 8.280 nan 0.000 0.499 42 V N -1.022 118.905 119.914 0.022 0.000 2.427 42 V HA -0.244 3.876 4.120 0.000 0.000 0.248 42 V C 2.575 178.626 176.094 -0.071 0.000 1.051 42 V CA 1.799 64.060 62.300 -0.065 0.000 1.048 42 V CB -1.103 30.735 31.823 0.025 0.000 0.666 42 V HN 0.471 nan 8.190 nan 0.000 0.456 43 S N 0.297 115.981 115.700 -0.027 0.000 2.374 43 S HA -0.245 4.225 4.470 0.000 0.000 0.227 43 S C 2.104 176.685 174.600 -0.032 0.000 1.037 43 S CA 1.855 60.048 58.200 -0.013 0.000 1.024 43 S CB -0.312 62.892 63.200 0.007 0.000 0.861 43 S HN 0.644 nan 8.310 nan 0.000 0.456 44 A N 1.097 123.870 122.820 -0.078 0.000 1.929 44 A HA 0.155 4.475 4.320 0.000 0.000 0.216 44 A C 2.206 179.734 177.584 -0.094 0.000 1.176 44 A CA 1.067 53.046 52.037 -0.097 0.000 0.628 44 A CB -0.650 18.275 19.000 -0.125 0.000 0.816 44 A HN 0.556 nan 8.150 nan 0.000 0.444 45 L N -0.447 120.670 121.223 -0.176 0.000 1.970 45 L HA -0.246 4.094 4.340 0.000 0.000 0.212 45 L C 2.637 179.543 176.870 0.061 0.000 1.071 45 L CA 1.965 56.754 54.840 -0.086 0.000 0.751 45 L CB -0.559 41.308 42.059 -0.321 0.000 0.889 45 L HN 0.369 nan 8.230 nan 0.000 0.432 46 K N -0.389 120.019 120.400 0.012 0.000 2.074 46 K HA -0.259 4.061 4.320 0.000 0.000 0.209 46 K C 2.266 178.925 176.600 0.099 0.000 1.048 46 K CA 1.594 57.914 56.287 0.055 0.000 0.926 46 K CB -0.239 32.281 32.500 0.033 0.000 0.713 46 K HN 0.197 nan 8.250 nan 0.000 0.444 47 R N 0.982 121.534 120.500 0.086 0.000 2.075 47 R HA -0.079 4.261 4.340 0.000 0.000 0.232 47 R C 2.253 178.668 176.300 0.191 0.000 1.126 47 R CA 1.170 57.355 56.100 0.141 0.000 0.963 47 R CB -0.144 30.203 30.300 0.078 0.000 0.858 47 R HN 0.148 nan 8.270 nan 0.000 0.435 48 I N 1.043 121.659 120.570 0.077 0.000 2.202 48 I HA -0.293 3.877 4.170 0.000 0.000 0.242 48 I C 1.907 178.108 176.117 0.140 0.000 1.091 48 I CA 0.978 62.276 61.300 -0.004 0.000 1.368 48 I CB -0.492 37.364 38.000 -0.241 0.000 1.058 48 I HN 0.208 nan 8.210 nan 0.000 0.410 49 N N 1.322 120.180 118.700 0.263 0.000 2.037 49 N HA -0.206 4.534 4.740 0.000 0.000 0.196 49 N C 1.782 177.400 175.510 0.180 0.000 1.034 49 N CA 1.403 54.611 53.050 0.262 0.000 0.861 49 N CB -0.337 38.284 38.487 0.222 0.000 1.039 49 N HN 0.295 nan 8.380 nan 0.000 0.427 50 K N 0.302 120.800 120.400 0.165 0.000 2.103 50 K HA -0.081 4.239 4.320 0.000 0.000 0.207 50 K C 2.099 178.730 176.600 0.052 0.000 1.048 50 K CA 0.764 57.110 56.287 0.098 0.000 0.930 50 K CB -0.683 31.864 32.500 0.079 0.000 0.716 50 K HN 0.230 nan 8.250 nan 0.000 0.444 51 F N 1.268 121.208 119.950 -0.016 0.000 2.234 51 F HA -0.056 4.471 4.527 0.000 0.000 0.299 51 F C 2.231 177.979 175.800 -0.086 0.000 1.087 51 F CA 0.763 58.730 58.000 -0.055 0.000 1.340 51 F CB -0.380 38.568 39.000 -0.087 0.000 1.031 51 F HN -0.111 nan 8.300 nan 0.000 0.500 52 L N -0.458 120.828 121.223 0.106 0.000 2.046 52 L HA -0.228 4.112 4.340 0.000 0.000 0.208 52 L C 1.936 178.777 176.870 -0.048 0.000 1.077 52 L CA 1.235 56.079 54.840 0.008 0.000 0.747 52 L CB -0.639 41.469 42.059 0.082 0.000 0.896 52 L HN 0.057 nan 8.230 nan 0.000 0.432 53 D N -1.181 119.257 120.400 0.063 0.000 2.183 53 D HA -0.147 4.493 4.640 0.000 0.000 0.203 53 D C 2.305 178.683 176.300 0.129 0.000 0.969 53 D CA 1.239 55.339 54.000 0.168 0.000 0.842 53 D CB -0.035 40.839 40.800 0.123 0.000 0.957 53 D HN 0.099 nan 8.370 nan 0.000 0.484 54 S N -0.210 115.475 115.700 -0.026 0.000 2.496 54 S HA -0.014 4.456 4.470 0.000 0.000 0.224 54 S C 1.775 176.305 174.600 -0.116 0.000 0.996 54 S CA -0.011 58.135 58.200 -0.090 0.000 0.927 54 S CB 0.024 63.093 63.200 -0.218 0.000 0.774 54 S HN 0.025 nan 8.310 nan 0.000 0.524 55 V N 2.303 122.115 119.914 -0.170 0.000 2.970 55 V HA -0.057 4.063 4.120 0.000 0.000 0.260 55 V C 1.982 177.950 176.094 -0.209 0.000 1.100 55 V CA 1.446 63.623 62.300 -0.204 0.000 1.122 55 V CB -0.677 31.006 31.823 -0.235 0.000 0.721 55 V HN 0.613 nan 8.190 nan 0.000 0.483 56 H N 0.811 119.855 119.070 -0.045 0.000 2.353 56 H HA -0.127 4.430 4.556 0.000 0.000 0.300 56 H C 2.265 177.567 175.328 -0.043 0.000 1.090 56 H CA 1.841 57.868 56.048 -0.034 0.000 1.327 56 H CB -0.089 29.660 29.762 -0.020 0.000 1.383 56 H HN 0.478 nan 8.280 nan 0.000 0.508 57 K N 0.535 120.973 120.400 0.062 0.000 2.097 57 K HA -0.087 4.233 4.320 0.000 0.000 0.205 57 K C 2.178 178.757 176.600 -0.035 0.000 1.050 57 K CA 0.727 57.014 56.287 0.001 0.000 0.938 57 K CB 0.138 32.620 32.500 -0.030 0.000 0.718 57 K HN 0.187 nan 8.250 nan 0.000 0.442 58 Q N -0.201 119.561 119.800 -0.063 0.000 2.230 58 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 58 Q C 0.892 176.856 176.000 -0.061 0.000 0.963 58 Q CA 1.141 56.900 55.803 -0.074 0.000 0.866 58 Q CB 0.365 29.048 28.738 -0.092 0.000 0.931 58 Q HN 0.557 nan 8.270 nan 0.000 0.452 59 G N 1.459 110.224 108.800 -0.059 0.000 2.303 59 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 59 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 59 G C -0.237 174.609 174.900 -0.091 0.000 1.106 59 G CA 0.534 45.604 45.100 -0.049 0.000 0.900 59 G HN 0.289 nan 8.290 nan 0.000 0.495 60 S N -1.461 114.148 115.700 -0.151 0.000 2.569 60 S HA 0.763 5.233 4.470 0.000 0.000 0.280 60 S C 1.361 175.805 174.600 -0.259 0.000 1.111 60 S CA 0.536 58.583 58.200 -0.255 0.000 0.887 60 S CB 1.635 64.587 63.200 -0.413 0.000 1.095 60 S HN 0.658 nan 8.310 nan 0.000 0.476 61 S N 1.536 117.086 115.700 -0.249 0.000 2.436 61 S HA 0.146 4.616 4.470 0.000 0.000 0.228 61 S C 0.027 174.461 174.600 -0.278 0.000 1.014 61 S CA 0.780 58.918 58.200 -0.104 0.000 0.950 61 S CB -0.389 62.919 63.200 0.179 0.000 0.784 61 S HN 0.781 nan 8.310 nan 0.000 0.504 62 Y N -1.415 118.587 120.300 -0.497 0.000 2.576 62 Y HA 0.794 5.344 4.550 0.000 0.000 0.346 62 Y C -1.100 174.596 175.900 -0.341 0.000 1.018 62 Y CA -1.652 56.076 58.100 -0.619 0.000 1.050 62 Y CB 1.002 38.801 38.460 -1.100 0.000 1.280 62 Y HN -0.272 nan 8.280 nan 0.000 0.474 63 V N 2.958 122.815 119.914 -0.095 0.000 2.328 63 V HA 0.654 4.774 4.120 0.000 0.000 0.278 63 V C 0.176 176.232 176.094 -0.064 0.000 1.021 63 V CA -0.713 61.526 62.300 -0.102 0.000 0.838 63 V CB 0.526 32.269 31.823 -0.134 0.000 0.999 63 V HN 1.006 nan 8.190 nan 0.000 0.447 64 A N 5.530 128.333 122.820 -0.028 0.000 2.409 64 A HA 0.604 4.924 4.320 0.000 0.000 0.267 64 A C -0.268 177.151 177.584 -0.276 0.000 1.127 64 A CA -0.140 51.841 52.037 -0.093 0.000 0.795 64 A CB 0.358 19.327 19.000 -0.052 0.000 1.061 64 A HN 0.684 nan 8.150 nan 0.000 0.502 65 V N 4.679 124.442 119.914 -0.251 0.000 2.378 65 V HA 0.368 4.488 4.120 0.000 0.000 0.288 65 V C -0.593 175.357 176.094 -0.239 0.000 1.016 65 V CA -0.309 61.817 62.300 -0.290 0.000 0.840 65 V CB 0.939 32.618 31.823 -0.239 0.000 0.994 65 V HN 0.738 nan 8.190 nan 0.000 0.431 66 L N 4.344 125.377 121.223 -0.318 0.000 2.329 66 L HA 0.990 5.330 4.340 0.000 0.000 0.279 66 L C 0.594 177.425 176.870 -0.064 0.000 1.014 66 L CA 0.403 55.121 54.840 -0.203 0.000 0.814 66 L CB 1.882 43.758 42.059 -0.304 0.000 1.257 66 L HN 0.786 nan 8.230 nan 0.000 0.424 70 K N 0.201 120.614 120.400 0.022 0.000 2.173 70 K HA -0.054 4.266 4.320 0.000 0.000 0.207 70 K C 2.295 178.911 176.600 0.027 0.000 1.046 70 K CA 2.155 58.455 56.287 0.022 0.000 0.929 70 K CB -0.318 32.193 32.500 0.019 0.000 0.720 70 K HN 0.430 nan 8.250 nan 0.000 0.453 71 A N 0.115 122.954 122.820 0.030 0.000 2.208 71 A HA 0.033 4.353 4.320 0.000 0.000 0.209 71 A C 1.950 179.557 177.584 0.038 0.000 1.161 71 A CA 0.378 52.437 52.037 0.036 0.000 0.782 71 A CB -0.053 18.970 19.000 0.038 0.000 0.816 71 A HN 0.130 nan 8.150 nan 0.000 0.477 72 V N 0.260 120.194 119.914 0.033 0.000 2.252 72 V HA -0.345 3.775 4.120 0.000 0.000 0.249 72 V C 2.540 178.657 176.094 0.038 0.000 1.056 72 V CA 2.560 64.879 62.300 0.032 0.000 1.022 72 V CB -0.583 31.256 31.823 0.028 0.000 0.641 72 V HN 0.811 nan 8.190 nan 0.000 0.445 73 E N -0.006 120.217 120.200 0.037 0.000 2.058 73 E HA -0.310 4.040 4.350 0.000 0.000 0.194 73 E C 2.358 178.995 176.600 0.062 0.000 0.997 73 E CA 1.920 58.345 56.400 0.041 0.000 0.801 73 E CB -0.168 29.550 29.700 0.031 0.000 0.746 73 E HN 0.571 nan 8.360 nan 0.000 0.450 74 K N -0.335 120.108 120.400 0.071 0.000 2.057 74 K HA -0.118 4.202 4.320 0.000 0.000 0.206 74 K C 2.070 178.745 176.600 0.125 0.000 1.050 74 K CA 1.790 58.146 56.287 0.115 0.000 0.935 74 K CB -0.092 32.475 32.500 0.112 0.000 0.715 74 K HN 0.093 nan 8.250 nan 0.000 0.439 75 T N 2.026 116.625 114.554 0.076 0.000 2.684 75 T HA -0.158 4.193 4.350 0.000 0.000 0.267 75 T C 1.798 176.537 174.700 0.066 0.000 1.036 75 T CA 1.581 63.711 62.100 0.049 0.000 1.148 75 T CB -0.173 68.709 68.868 0.022 0.000 0.863 75 T HN 0.176 nan 8.240 nan 0.000 0.436 76 L N 0.656 121.920 121.223 0.069 0.000 2.093 76 L HA 0.007 4.347 4.340 0.000 0.000 0.208 76 L C 3.044 179.984 176.870 0.116 0.000 1.085 76 L CA 0.936 55.821 54.840 0.075 0.000 0.755 76 L CB -0.669 41.422 42.059 0.054 0.000 0.904 76 L HN 0.236 nan 8.230 nan 0.000 0.435 77 A N 0.246 123.150 122.820 0.141 0.000 1.978 77 A HA -0.168 4.152 4.320 0.000 0.000 0.220 77 A C 2.246 180.022 177.584 0.320 0.000 1.170 77 A CA 1.463 53.618 52.037 0.197 0.000 0.636 77 A CB -0.603 18.505 19.000 0.181 0.000 0.810 77 A HN 0.365 nan 8.150 nan 0.000 0.448 78 L N -0.905 120.496 121.223 0.296 0.000 2.056 78 L HA -0.060 4.281 4.340 0.000 0.000 0.207 78 L C 2.833 179.925 176.870 0.369 0.000 1.078 78 L CA 1.062 56.074 54.840 0.285 0.000 0.749 78 L CB -0.786 41.342 42.059 0.115 0.000 0.901 78 L HN 0.447 nan 8.230 nan 0.000 0.433 79 G N -0.927 108.007 108.800 0.223 0.000 2.462 79 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 79 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 79 G C 1.542 176.573 174.900 0.218 0.000 1.121 79 G CA 0.996 46.210 45.100 0.191 0.000 0.758 79 G HN 0.426 nan 8.290 nan 0.000 0.559 80 C N -0.492 118.932 119.300 0.208 0.000 2.450 80 C HA 0.044 4.504 4.460 0.000 0.000 0.279 80 C C 2.458 177.559 174.990 0.185 0.000 1.335 80 C CA 0.742 59.859 59.018 0.165 0.000 1.749 80 C CB -1.004 26.817 27.740 0.134 0.000 1.963 80 C HN 0.636 nan 8.230 nan 0.000 0.501 81 H N -0.133 119.038 119.070 0.168 0.000 2.326 81 H HA -0.114 4.443 4.556 0.000 0.000 0.301 81 H C 2.011 177.334 175.328 -0.007 0.000 1.081 81 H CA 1.893 57.987 56.048 0.078 0.000 1.334 81 H CB -0.477 29.330 29.762 0.074 0.000 1.385 81 H HN 0.438 nan 8.280 nan 0.000 0.504 82 F N 1.300 121.289 119.950 0.065 0.000 2.186 82 F HA -0.102 4.425 4.527 0.000 0.000 0.299 82 F C 3.158 178.944 175.800 -0.024 0.000 1.090 82 F CA 1.309 59.311 58.000 0.004 0.000 1.307 82 F CB -0.351 38.707 39.000 0.098 0.000 1.019 82 F HN 0.250 nan 8.300 nan 0.000 0.489 83 Q N 0.134 120.043 119.800 0.181 0.000 2.079 83 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 83 Q C 1.134 177.153 176.000 0.032 0.000 0.974 83 Q CA 1.917 57.781 55.803 0.101 0.000 0.840 83 Q CB 0.062 28.853 28.738 0.089 0.000 0.898 83 Q HN 0.311 nan 8.270 nan 0.000 0.430 84 D N -0.525 119.872 120.400 -0.005 0.000 2.527 84 D HA -0.058 4.582 4.640 0.000 0.000 0.249 84 D C 1.708 177.955 176.300 -0.089 0.000 1.029 84 D CA 0.654 54.633 54.000 -0.034 0.000 0.951 84 D CB -0.328 40.461 40.800 -0.018 0.000 1.093 84 D HN 0.041 nan 8.370 nan 0.000 0.464 85 Q N 0.109 119.796 119.800 -0.187 0.000 2.436 85 Q HA 0.116 4.456 4.340 0.000 0.000 0.209 85 Q C 0.696 176.542 176.000 -0.256 0.000 0.965 85 Q CA 0.921 56.579 55.803 -0.242 0.000 0.910 85 Q CB 0.279 28.808 28.738 -0.347 0.000 0.980 85 Q HN 0.148 nan 8.270 nan 0.000 0.491 86 K N -0.465 119.785 120.400 -0.250 0.000 2.536 86 K HA 0.168 4.488 4.320 0.000 0.000 0.203 86 K C -0.657 175.932 176.600 -0.018 0.000 1.063 86 K CA -0.226 55.974 56.287 -0.146 0.000 1.063 86 K CB 0.600 32.970 32.500 -0.217 0.000 0.843 86 K HN 0.063 nan 8.250 nan 0.000 0.521 87 N N 2.623 121.314 118.700 -0.016 0.000 2.698 87 N HA -0.196 4.544 4.740 0.000 0.000 0.258 87 N C -1.079 174.468 175.510 0.062 0.000 0.978 87 N CA 1.054 54.117 53.050 0.021 0.000 0.777 87 N CB -0.413 38.082 38.487 0.012 0.000 0.907 87 N HN 0.117 nan 8.380 nan 0.000 0.543 88 K N 0.804 121.264 120.400 0.100 0.000 2.098 88 K HA 0.336 4.656 4.320 0.000 0.000 0.258 88 K C 0.327 176.994 176.600 0.111 0.000 0.973 88 K CA -0.582 55.788 56.287 0.139 0.000 0.898 88 K CB 1.162 33.792 32.500 0.217 0.000 1.057 88 K HN 0.130 nan 8.250 nan 0.000 0.447 89 K N 2.477 122.943 120.400 0.110 0.000 2.262 89 K HA 0.345 4.665 4.320 0.000 0.000 0.282 89 K C 0.231 176.896 176.600 0.108 0.000 1.066 89 K CA -0.236 56.081 56.287 0.049 0.000 0.901 89 K CB 0.151 32.625 32.500 -0.043 0.000 1.089 89 K HN 0.526 nan 8.250 nan 0.000 0.476 90 I N -1.289 119.327 120.570 0.076 0.000 2.509 90 I HA 0.431 4.601 4.170 0.000 0.000 0.293 90 I C -0.559 175.585 176.117 0.045 0.000 1.020 90 I CA -0.841 60.526 61.300 0.113 0.000 1.088 90 I CB 1.850 39.905 38.000 0.092 0.000 1.267 90 I HN 0.415 nan 8.210 nan 0.000 0.430 91 E N 4.456 124.709 120.200 0.088 0.000 2.242 91 E HA 0.631 4.981 4.350 0.000 0.000 0.275 91 E C -1.225 175.358 176.600 -0.030 0.000 1.002 91 E CA -0.965 55.429 56.400 -0.009 0.000 0.841 91 E CB 2.746 32.507 29.700 0.102 0.000 1.109 91 E HN 0.502 nan 8.360 nan 0.000 0.394 92 V N 3.410 123.197 119.914 -0.211 0.000 2.525 92 V HA 0.317 4.437 4.120 0.000 0.000 0.299 92 V C -1.305 174.607 176.094 -0.303 0.000 1.034 92 V CA -0.806 61.414 62.300 -0.133 0.000 0.863 92 V CB 0.622 32.396 31.823 -0.082 0.000 0.999 92 V HN 0.578 nan 8.190 nan 0.000 0.423 93 Y N 1.653 121.929 120.300 -0.039 0.000 2.468 93 Y HA 0.641 5.191 4.550 0.000 0.000 0.342 93 Y C 0.790 176.676 175.900 -0.024 0.000 1.021 93 Y CA -0.876 57.204 58.100 -0.034 0.000 1.079 93 Y CB 2.313 40.746 38.460 -0.045 0.000 1.226 93 Y HN 0.665 nan 8.280 nan 0.000 0.460 94 T N 0.669 115.297 114.554 0.123 0.000 2.795 94 T HA 0.604 4.954 4.350 0.000 0.000 0.282 94 T C -0.641 174.105 174.700 0.076 0.000 0.980 94 T CA -1.033 61.110 62.100 0.072 0.000 1.012 94 T CB 1.087 69.977 68.868 0.037 0.000 0.936 94 T HN 0.325 nan 8.240 nan 0.000 0.457 95 K N 2.255 122.688 120.400 0.055 0.000 2.375 95 K HA 0.582 4.902 4.320 0.000 0.000 0.249 95 K C -0.637 175.983 176.600 0.033 0.000 0.942 95 K CA -0.751 55.562 56.287 0.043 0.000 0.806 95 K CB 2.469 34.991 32.500 0.037 0.000 1.227 95 K HN 0.706 nan 8.250 nan 0.000 0.430 96 T N 2.280 116.851 114.554 0.028 0.000 2.797 96 T HA 0.582 4.932 4.350 0.000 0.000 0.279 96 T C -0.180 174.534 174.700 0.023 0.000 0.991 96 T CA -0.531 61.583 62.100 0.023 0.000 0.979 96 T CB 0.577 69.456 68.868 0.019 0.000 0.943 96 T HN 0.262 nan 8.240 nan 0.000 0.444 97 I N 2.511 123.095 120.570 0.024 0.000 2.436 97 I HA 0.302 4.472 4.170 0.000 0.000 0.289 97 I C 0.364 176.492 176.117 0.018 0.000 1.010 97 I CA -0.578 60.736 61.300 0.024 0.000 1.098 97 I CB 1.750 39.770 38.000 0.033 0.000 1.266 97 I HN 0.498 nan 8.210 nan 0.000 0.434 98 E N 4.616 124.824 120.200 0.013 0.000 2.289 98 E HA 0.509 4.859 4.350 0.000 0.000 0.278 98 E C -1.093 175.512 176.600 0.008 0.000 1.032 98 E CA -0.356 56.049 56.400 0.008 0.000 0.854 98 E CB 1.891 31.592 29.700 0.002 0.000 1.046 98 E HN 0.287 nan 8.360 nan 0.000 0.409 99 V N 4.920 124.839 119.914 0.008 0.000 2.638 99 V HA 0.287 4.407 4.120 0.000 0.000 0.306 99 V C -0.426 175.674 176.094 0.010 0.000 1.052 99 V CA -0.695 61.613 62.300 0.015 0.000 0.885 99 V CB 1.803 33.639 31.823 0.023 0.000 0.999 99 V HN 0.552 nan 8.190 nan 0.000 0.424 100 L N 4.453 125.681 121.223 0.008 0.000 2.312 100 L HA 0.596 4.936 4.340 0.000 0.000 0.281 100 L C -0.624 176.271 176.870 0.041 0.000 1.070 100 L CA -0.221 54.603 54.840 -0.026 0.000 0.805 100 L CB 1.272 43.245 42.059 -0.143 0.000 1.174 100 L HN 0.577 nan 8.230 nan 0.000 0.434 101 D N 1.370 121.789 120.400 0.031 0.000 2.419 101 D HA 0.432 5.072 4.640 0.000 0.000 0.234 101 D C -0.844 175.491 176.300 0.058 0.000 1.014 101 D CA -0.468 53.577 54.000 0.075 0.000 0.919 101 D CB 1.945 42.771 40.800 0.044 0.000 1.366 101 D HN 0.496 nan 8.370 nan 0.000 0.490 102 E N -1.035 119.217 120.200 0.086 0.000 2.248 102 E HA 0.580 4.930 4.350 0.000 0.000 0.267 102 E C -0.880 175.744 176.600 0.039 0.000 0.877 102 E CA -0.972 55.462 56.400 0.056 0.000 0.759 102 E CB 2.449 32.197 29.700 0.080 0.000 1.182 102 E HN 0.104 nan 8.360 nan 0.000 0.418 103 V N 3.973 123.901 119.914 0.024 0.000 3.392 103 V HA 0.203 4.323 4.120 0.000 0.000 0.294 103 V C 0.588 176.690 176.094 0.012 0.000 1.561 103 V CA -0.299 62.011 62.300 0.017 0.000 1.056 103 V CB -0.037 31.794 31.823 0.013 0.000 0.882 103 V HN 0.905 nan 8.190 nan 0.000 0.440 126 L N 2.529 123.734 121.223 -0.031 0.000 2.257 126 L HA 0.524 4.864 4.340 0.000 0.000 0.290 126 L C -0.271 176.574 176.870 -0.041 0.000 1.044 126 L CA -0.327 54.481 54.840 -0.052 0.000 0.810 126 L CB 1.031 43.026 42.059 -0.107 0.000 1.193 126 L HN 0.373 nan 8.230 nan 0.000 0.425 127 K N 3.635 124.019 120.400 -0.027 0.000 2.164 127 K HA 0.419 4.740 4.320 0.000 0.000 0.258 127 K C -0.641 175.947 176.600 -0.019 0.000 0.951 127 K CA -0.789 55.486 56.287 -0.018 0.000 0.844 127 K CB 1.421 33.917 32.500 -0.007 0.000 1.099 127 K HN 0.367 nan 8.250 nan 0.000 0.435 128 K N 2.534 122.924 120.400 -0.017 0.000 2.237 128 K HA 0.208 4.528 4.320 0.000 0.000 0.270 128 K C -0.241 176.356 176.600 -0.004 0.000 1.015 128 K CA -0.182 56.097 56.287 -0.013 0.000 0.949 128 K CB 1.085 33.577 32.500 -0.013 0.000 0.976 128 K HN 0.429 nan 8.250 nan 0.000 0.472 129 R N 0.764 121.264 120.500 0.001 0.000 2.584 129 R HA 0.448 4.788 4.340 0.000 0.000 0.276 129 R C -1.849 174.455 176.300 0.008 0.000 1.046 129 R CA -0.527 55.576 56.100 0.006 0.000 0.906 129 R CB 1.778 32.084 30.300 0.010 0.000 1.215 129 R HN 0.742 nan 8.270 nan 0.000 0.449 130 A N 3.476 126.301 122.820 0.009 0.000 2.292 130 A HA 0.658 4.978 4.320 0.000 0.000 0.319 130 A C -0.913 176.679 177.584 0.013 0.000 1.206 130 A CA -0.527 51.516 52.037 0.011 0.000 0.835 130 A CB 1.367 20.373 19.000 0.010 0.000 1.164 130 A HN 0.379 nan 8.150 nan 0.000 0.505 131 V N 1.561 121.485 119.914 0.016 0.000 2.823 131 V HA 0.515 4.635 4.120 0.000 0.000 0.312 131 V C 0.201 176.307 176.094 0.021 0.000 1.072 131 V CA -0.660 61.651 62.300 0.018 0.000 0.937 131 V CB 2.149 33.984 31.823 0.020 0.000 1.013 131 V HN 0.877 nan 8.190 nan 0.000 0.430 132 S N 1.664 117.377 115.700 0.021 0.000 2.508 132 S HA 0.850 5.321 4.470 0.000 0.000 0.284 132 S C 0.351 174.967 174.600 0.027 0.000 1.192 132 S CA -0.051 58.163 58.200 0.023 0.000 1.070 132 S CB 1.598 64.810 63.200 0.020 0.000 1.004 132 S HN 1.206 nan 8.310 nan 0.000 0.493 133 G N 0.689 109.508 108.800 0.031 0.000 2.827 133 G HA2 0.682 4.642 3.960 0.000 0.000 0.296 133 G HA3 0.682 4.642 3.960 0.000 0.000 0.296 133 G C -1.753 173.168 174.900 0.035 0.000 1.362 133 G CA -0.527 44.593 45.100 0.033 0.000 0.809 133 G HN 0.624 nan 8.290 nan 0.000 0.522 134 V N 0.173 120.106 119.914 0.032 0.000 2.638 134 V HA 0.485 4.605 4.120 0.000 0.000 0.306 134 V C -0.656 175.452 176.094 0.022 0.000 1.052 134 V CA -0.679 61.642 62.300 0.036 0.000 0.885 134 V CB 1.776 33.617 31.823 0.030 0.000 0.999 134 V HN 0.820 nan 8.190 nan 0.000 0.424 135 E N 3.871 124.098 120.200 0.046 0.000 2.174 135 E HA 0.568 4.918 4.350 0.000 0.000 0.282 135 E C -1.334 175.306 176.600 0.067 0.000 0.992 135 E CA -0.540 55.866 56.400 0.011 0.000 0.803 135 E CB 1.521 31.196 29.700 -0.041 0.000 1.090 135 E HN 0.615 nan 8.360 nan 0.000 0.396 136 L N 5.702 126.921 121.223 -0.007 0.000 2.353 136 L HA 0.438 4.778 4.340 0.000 0.000 0.270 136 L C -0.812 176.035 176.870 -0.039 0.000 1.003 136 L CA -0.493 54.349 54.840 0.003 0.000 0.862 136 L CB 0.620 42.667 42.059 -0.021 0.000 1.221 136 L HN 0.503 nan 8.230 nan 0.000 0.430 137 R N 5.703 126.200 120.500 -0.006 0.000 2.216 137 R HA 0.469 4.809 4.340 0.000 0.000 0.332 137 R C -0.842 175.469 176.300 0.019 0.000 1.056 137 R CA -0.281 55.770 56.100 -0.082 0.000 0.901 137 R CB 0.916 31.041 30.300 -0.292 0.000 1.039 137 R HN 0.560 nan 8.270 nan 0.000 0.456 138 I N 4.271 124.820 120.570 -0.035 0.000 2.307 138 I HA 0.188 4.358 4.170 0.000 0.000 0.289 138 I C -0.423 175.712 176.117 0.029 0.000 1.021 138 I CA -0.736 60.567 61.300 0.004 0.000 1.224 138 I CB 0.555 38.446 38.000 -0.182 0.000 1.376 138 I HN 0.386 nan 8.210 nan 0.000 0.470 139 Y N 5.399 125.735 120.300 0.060 0.000 2.309 139 Y HA 0.262 4.812 4.550 0.000 0.000 0.327 139 Y C 0.837 176.776 175.900 0.065 0.000 1.172 139 Y CA -0.525 57.627 58.100 0.088 0.000 1.280 139 Y CB 0.950 39.462 38.460 0.087 0.000 1.234 139 Y HN 0.374 nan 8.280 nan 0.000 0.512 140 V N 0.000 120.008 119.914 0.157 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.364 62.300 0.107 0.000 1.235 140 V CB 0.000 31.830 31.823 0.011 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556