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 1yqh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQQVTXSFSV VPQAKTKDVY SVVDKAIEVV QQSGVRYEVG AXETTLEGEL DATA SEQUENCE DVLLDVVKRA QQACVDAGAE EVITSIKIHY RPSTGVTIDE KVWKYRDEYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.678 174.600 0.130 0.000 1.055 2 S CA 0.000 58.227 58.200 0.044 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 Q N 2.013 121.896 119.800 0.139 0.000 2.246 3 Q HA 0.201 4.544 4.340 0.005 0.000 0.202 3 Q C -0.242 175.841 176.000 0.138 0.000 0.883 3 Q CA 0.124 56.039 55.803 0.186 0.000 0.952 3 Q CB 0.261 29.063 28.738 0.107 0.000 1.078 3 Q HN 0.591 nan 8.270 nan 0.000 0.493 4 Q N 1.464 121.325 119.800 0.102 0.000 2.307 4 Q HA 0.207 4.550 4.340 0.005 0.000 0.261 4 Q C 0.275 176.327 176.000 0.087 0.000 1.051 4 Q CA -0.101 55.746 55.803 0.073 0.000 0.911 4 Q CB 0.769 29.532 28.738 0.041 0.000 1.227 4 Q HN 0.075 nan 8.270 nan 0.000 0.418 5 V N -0.023 119.948 119.914 0.095 0.000 3.113 5 V HA 0.797 4.920 4.120 0.005 0.000 0.316 5 V C 0.090 176.235 176.094 0.085 0.000 1.125 5 V CA -0.708 61.657 62.300 0.110 0.000 1.026 5 V CB 2.204 34.119 31.823 0.153 0.000 1.080 5 V HN 0.585 nan 8.190 nan 0.000 0.444 9 F N -0.663 119.307 119.950 0.033 0.000 2.686 9 F HA 0.921 5.450 4.527 0.003 0.000 0.311 9 F C -0.942 174.871 175.800 0.021 0.000 1.128 9 F CA -0.261 57.752 58.000 0.022 0.000 0.946 9 F CB 1.283 40.292 39.000 0.015 0.000 1.336 9 F HN 1.186 nan 8.300 nan 0.000 0.457 10 S N 1.032 116.663 115.700 -0.116 0.000 2.588 10 S HA 0.845 5.318 4.470 0.005 0.000 0.275 10 S C -1.322 173.287 174.600 0.015 0.000 1.130 10 S CA -0.330 57.728 58.200 -0.237 0.000 0.855 10 S CB 1.407 64.529 63.200 -0.130 0.000 1.116 10 S HN 1.775 nan 8.310 nan 0.000 0.472 11 V N -0.794 119.115 119.914 -0.008 0.000 2.588 11 V HA 0.878 5.001 4.120 0.005 0.000 0.304 11 V C -0.887 175.227 176.094 0.034 0.000 1.042 11 V CA -0.759 61.584 62.300 0.072 0.000 0.877 11 V CB 1.228 33.130 31.823 0.131 0.000 0.996 11 V HN 0.807 nan 8.190 nan 0.000 0.425 12 V N 6.677 126.613 119.914 0.036 0.000 2.305 12 V HA 0.462 4.585 4.120 0.005 0.000 0.275 12 V C -2.161 173.947 176.094 0.024 0.000 1.020 12 V CA -1.201 61.114 62.300 0.025 0.000 0.811 12 V CB 1.425 33.258 31.823 0.017 0.000 1.031 12 V HN 0.879 nan 8.190 nan 0.000 0.439 13 P HA 0.367 nan 4.420 nan 0.000 0.281 13 P C -1.126 176.178 177.300 0.007 0.000 1.249 13 P CA -0.583 62.529 63.100 0.020 0.000 0.810 13 P CB 1.285 32.999 31.700 0.025 0.000 1.008 14 Q N 0.674 120.478 119.800 0.005 0.000 2.325 14 Q HA 0.635 4.978 4.340 0.005 0.000 0.262 14 Q C -0.659 175.341 176.000 -0.001 0.000 0.968 14 Q CA -0.485 55.317 55.803 -0.002 0.000 0.877 14 Q CB 2.081 30.819 28.738 -0.001 0.000 1.253 14 Q HN 0.540 nan 8.270 nan 0.000 0.448 15 A N 3.020 125.837 122.820 -0.005 0.000 2.599 15 A HA 0.284 4.607 4.320 0.005 0.000 0.281 15 A C 0.518 178.097 177.584 -0.008 0.000 1.137 15 A CA -0.552 51.483 52.037 -0.003 0.000 0.767 15 A CB 0.609 19.610 19.000 0.001 0.000 1.266 15 A HN 0.673 nan 8.150 nan 0.000 0.420 16 K N 0.569 120.965 120.400 -0.007 0.000 2.152 16 K HA -0.137 4.186 4.320 0.005 0.000 0.206 16 K C 1.580 178.175 176.600 -0.009 0.000 1.048 16 K CA 2.005 58.287 56.287 -0.009 0.000 0.933 16 K CB 0.021 32.517 32.500 -0.006 0.000 0.721 16 K HN 0.808 nan 8.250 nan 0.000 0.447 17 T N -1.581 112.969 114.554 -0.005 0.000 3.105 17 T HA 0.169 4.522 4.350 0.005 0.000 0.253 17 T C 0.166 174.864 174.700 -0.003 0.000 1.047 17 T CA -0.386 61.711 62.100 -0.004 0.000 0.944 17 T CB 0.305 69.173 68.868 -0.001 0.000 1.016 17 T HN -0.179 nan 8.240 nan 0.000 0.544 18 K N 1.303 121.700 120.400 -0.005 0.000 2.508 18 K HA 0.369 4.692 4.320 0.005 0.000 0.260 18 K C -1.444 175.148 176.600 -0.013 0.000 0.949 18 K CA -0.661 55.624 56.287 -0.002 0.000 0.834 18 K CB 2.007 34.510 32.500 0.005 0.000 1.365 18 K HN 0.071 nan 8.250 nan 0.000 0.437 19 D N 1.616 122.009 120.400 -0.011 0.000 2.424 19 D HA 0.004 4.647 4.640 0.005 0.000 0.244 19 D C 1.325 177.612 176.300 -0.021 0.000 1.134 19 D CA -0.016 53.964 54.000 -0.033 0.000 0.881 19 D CB 1.384 42.175 40.800 -0.014 0.000 1.191 19 D HN 0.301 nan 8.370 nan 0.000 0.445 20 V N 3.197 123.071 119.914 -0.068 0.000 2.407 20 V HA -0.240 3.883 4.120 0.005 0.000 0.248 20 V C 2.116 178.259 176.094 0.081 0.000 1.055 20 V CA 1.089 63.374 62.300 -0.025 0.000 1.049 20 V CB -1.438 30.348 31.823 -0.062 0.000 0.662 20 V HN 0.646 nan 8.190 nan 0.000 0.455 21 Y N 1.341 121.639 120.300 -0.003 0.000 2.207 21 Y HA -0.220 4.332 4.550 0.005 0.000 0.287 21 Y C 3.038 178.937 175.900 -0.001 0.000 1.156 21 Y CA 1.175 59.273 58.100 -0.004 0.000 1.182 21 Y CB -0.184 38.274 38.460 -0.003 0.000 0.979 21 Y HN 0.306 nan 8.280 nan 0.000 0.521 22 S N -0.496 115.301 115.700 0.162 0.000 2.383 22 S HA -0.139 4.334 4.470 0.005 0.000 0.227 22 S C 2.051 176.691 174.600 0.066 0.000 1.026 22 S CA 1.034 59.288 58.200 0.091 0.000 0.981 22 S CB -0.387 62.851 63.200 0.063 0.000 0.818 22 S HN 0.168 nan 8.310 nan 0.000 0.472 23 V N 1.373 121.325 119.914 0.063 0.000 2.307 23 V HA -0.102 4.021 4.120 0.005 0.000 0.245 23 V C 2.282 178.409 176.094 0.055 0.000 1.045 23 V CA 1.312 63.641 62.300 0.048 0.000 1.024 23 V CB -0.663 31.183 31.823 0.038 0.000 0.651 23 V HN 0.332 nan 8.190 nan 0.000 0.449 24 V N 0.567 120.525 119.914 0.073 0.000 2.490 24 V HA -0.289 3.834 4.120 0.005 0.000 0.250 24 V C 2.272 178.391 176.094 0.041 0.000 1.061 24 V CA 2.281 64.618 62.300 0.062 0.000 1.064 24 V CB -0.743 31.127 31.823 0.079 0.000 0.670 24 V HN 0.655 nan 8.190 nan 0.000 0.461 25 D N 0.101 120.526 120.400 0.042 0.000 2.149 25 D HA -0.186 4.456 4.640 0.005 0.000 0.198 25 D C 2.176 178.488 176.300 0.019 0.000 0.990 25 D CA 1.123 55.135 54.000 0.021 0.000 0.839 25 D CB 0.028 40.843 40.800 0.025 0.000 0.948 25 D HN 0.193 nan 8.370 nan 0.000 0.460 26 K N 0.082 120.498 120.400 0.027 0.000 2.155 26 K HA 0.084 4.407 4.320 0.005 0.000 0.203 26 K C 2.001 178.618 176.600 0.028 0.000 1.052 26 K CA 0.859 57.160 56.287 0.023 0.000 0.948 26 K CB -0.448 32.065 32.500 0.023 0.000 0.728 26 K HN 0.205 nan 8.250 nan 0.000 0.448 27 A N 1.426 124.274 122.820 0.047 0.000 1.873 27 A HA -0.085 4.238 4.320 0.005 0.000 0.215 27 A C 2.256 179.892 177.584 0.086 0.000 1.186 27 A CA 1.088 53.175 52.037 0.084 0.000 0.616 27 A CB -0.537 18.540 19.000 0.128 0.000 0.823 27 A HN 0.179 nan 8.150 nan 0.000 0.442 28 I N -0.476 120.119 120.570 0.042 0.000 2.286 28 I HA -0.251 3.922 4.170 0.005 0.000 0.248 28 I C 2.497 178.583 176.117 -0.052 0.000 1.115 28 I CA 1.642 62.938 61.300 -0.006 0.000 1.392 28 I CB -0.307 37.674 38.000 -0.031 0.000 1.065 28 I HN 0.538 nan 8.210 nan 0.000 0.418 29 E N 1.014 121.199 120.200 -0.025 0.000 2.118 29 E HA -0.213 4.140 4.350 0.005 0.000 0.195 29 E C 2.291 178.864 176.600 -0.045 0.000 0.992 29 E CA 1.534 57.915 56.400 -0.032 0.000 0.804 29 E CB 0.133 29.828 29.700 -0.009 0.000 0.741 29 E HN 0.292 nan 8.360 nan 0.000 0.458 30 V N 0.482 120.378 119.914 -0.030 0.000 2.332 30 V HA -0.272 3.851 4.120 0.005 0.000 0.248 30 V C 2.426 178.473 176.094 -0.079 0.000 1.055 30 V CA 1.582 63.858 62.300 -0.041 0.000 1.038 30 V CB -0.384 31.421 31.823 -0.030 0.000 0.651 30 V HN 0.223 nan 8.190 nan 0.000 0.450 31 V N -0.471 119.379 119.914 -0.106 0.000 2.295 31 V HA -0.325 3.798 4.120 0.005 0.000 0.246 31 V C 2.458 178.333 176.094 -0.366 0.000 1.049 31 V CA 2.133 64.302 62.300 -0.218 0.000 1.024 31 V CB -0.780 30.896 31.823 -0.244 0.000 0.648 31 V HN 0.579 nan 8.190 nan 0.000 0.447 32 Q N -0.429 119.148 119.800 -0.371 0.000 2.181 32 Q HA -0.261 4.082 4.340 0.005 0.000 0.205 32 Q C 2.161 178.134 176.000 -0.044 0.000 0.980 32 Q CA 1.610 57.274 55.803 -0.233 0.000 0.862 32 Q CB -0.166 28.520 28.738 -0.087 0.000 0.905 32 Q HN 0.692 nan 8.270 nan 0.000 0.429 33 Q N -0.412 119.358 119.800 -0.049 0.000 2.425 33 Q HA -0.009 4.334 4.340 0.005 0.000 0.204 33 Q C 1.981 177.979 176.000 -0.003 0.000 0.933 33 Q CA 0.751 56.548 55.803 -0.010 0.000 0.939 33 Q CB 0.411 29.142 28.738 -0.013 0.000 1.044 33 Q HN 0.327 nan 8.270 nan 0.000 0.513 34 S N -1.102 114.589 115.700 -0.015 0.000 2.414 34 S HA 0.062 4.535 4.470 0.005 0.000 0.227 34 S C 1.676 176.293 174.600 0.027 0.000 1.022 34 S CA 0.799 58.997 58.200 -0.004 0.000 0.958 34 S CB 0.131 63.318 63.200 -0.022 0.000 0.797 34 S HN 0.475 nan 8.310 nan 0.000 0.493 35 G N 0.578 109.415 108.800 0.061 0.000 2.213 35 G HA2 -0.247 3.716 3.960 0.005 0.000 0.236 35 G HA3 -0.247 3.716 3.960 0.005 0.000 0.236 35 G C 0.242 175.201 174.900 0.098 0.000 0.991 35 G CA 0.181 45.326 45.100 0.075 0.000 0.629 35 G HN 1.604 nan 8.290 nan 0.000 0.517 36 V N -0.940 119.043 119.914 0.115 0.000 2.834 36 V HA 0.758 4.881 4.120 0.005 0.000 0.301 36 V C 1.008 177.228 176.094 0.210 0.000 1.066 36 V CA -0.374 62.003 62.300 0.129 0.000 1.052 36 V CB 1.309 33.194 31.823 0.105 0.000 1.021 36 V HN 0.613 nan 8.190 nan 0.000 0.480 37 R N 2.923 123.509 120.500 0.143 0.000 2.570 37 R HA 0.349 4.691 4.340 0.005 0.000 0.277 37 R C -0.865 175.554 176.300 0.199 0.000 1.039 37 R CA 0.208 56.374 56.100 0.109 0.000 1.065 37 R CB 0.178 30.511 30.300 0.055 0.000 0.964 37 R HN 1.003 nan 8.270 nan 0.000 0.428 38 Y N -0.535 119.801 120.300 0.060 0.000 2.638 38 Y HA 0.504 5.056 4.550 0.003 0.000 0.335 38 Y C -1.646 174.291 175.900 0.061 0.000 1.155 38 Y CA -1.303 56.841 58.100 0.073 0.000 1.046 38 Y CB 1.501 40.013 38.460 0.087 0.000 1.303 38 Y HN 0.631 nan 8.280 nan 0.000 0.460 39 E N 1.593 121.904 120.200 0.184 0.000 2.278 39 E HA 0.542 4.895 4.350 0.005 0.000 0.272 39 E C -1.957 174.757 176.600 0.190 0.000 0.890 39 E CA -0.935 55.522 56.400 0.095 0.000 0.770 39 E CB 2.490 32.213 29.700 0.038 0.000 1.212 39 E HN 0.701 nan 8.360 nan 0.000 0.415 40 V N 3.575 123.604 119.914 0.192 0.000 2.455 40 V HA 0.445 4.568 4.120 0.005 0.000 0.273 40 V C 0.814 176.930 176.094 0.036 0.000 1.045 40 V CA 0.193 62.555 62.300 0.104 0.000 0.976 40 V CB 0.983 32.863 31.823 0.095 0.000 0.993 40 V HN 0.705 nan 8.190 nan 0.000 0.475 41 G N 3.038 111.839 108.800 0.002 0.000 2.509 41 G HA2 0.701 4.664 3.960 0.005 0.000 0.328 41 G HA3 0.701 4.664 3.960 0.005 0.000 0.328 41 G C 0.047 174.928 174.900 -0.033 0.000 1.194 41 G CA -0.191 44.903 45.100 -0.010 0.000 0.967 41 G HN 1.017 nan 8.290 nan 0.000 0.488 45 T N 1.423 115.822 114.554 -0.258 0.000 2.797 45 T HA 0.494 4.847 4.350 0.005 0.000 0.279 45 T C -0.472 174.265 174.700 0.061 0.000 0.991 45 T CA -0.318 61.709 62.100 -0.121 0.000 0.979 45 T CB 1.300 70.020 68.868 -0.245 0.000 0.943 45 T HN 0.261 nan 8.240 nan 0.000 0.444 46 T N 4.439 119.075 114.554 0.137 0.000 2.837 46 T HA 0.631 4.984 4.350 0.005 0.000 0.285 46 T C -0.270 174.567 174.700 0.229 0.000 0.984 46 T CA -0.560 61.642 62.100 0.170 0.000 1.049 46 T CB 0.380 69.325 68.868 0.128 0.000 0.947 46 T HN 0.305 nan 8.240 nan 0.000 0.472 47 L N 2.302 123.654 121.223 0.217 0.000 2.341 47 L HA 0.680 5.023 4.340 0.005 0.000 0.267 47 L C -0.041 176.916 176.870 0.145 0.000 1.009 47 L CA -0.926 54.034 54.840 0.200 0.000 0.819 47 L CB 2.174 44.338 42.059 0.175 0.000 1.323 47 L HN 0.581 nan 8.230 nan 0.000 0.425 48 E N 0.768 121.044 120.200 0.127 0.000 2.272 48 E HA 0.725 5.078 4.350 0.005 0.000 0.269 48 E C -0.703 175.944 176.600 0.079 0.000 0.877 48 E CA -0.350 56.107 56.400 0.095 0.000 0.755 48 E CB 2.510 32.261 29.700 0.085 0.000 1.192 48 E HN 0.778 nan 8.360 nan 0.000 0.422 49 G N 2.702 111.541 108.800 0.065 0.000 2.350 49 G HA2 -0.018 3.944 3.960 0.005 0.000 0.276 49 G HA3 -0.018 3.944 3.960 0.005 0.000 0.276 49 G C -1.342 173.586 174.900 0.046 0.000 1.313 49 G CA -0.912 44.219 45.100 0.052 0.000 0.903 49 G HN 0.441 nan 8.290 nan 0.000 0.490 50 E N 0.694 120.915 120.200 0.035 0.000 2.344 50 E HA 0.202 4.555 4.350 0.005 0.000 0.270 50 E C 1.449 178.060 176.600 0.019 0.000 1.021 50 E CA -0.582 55.837 56.400 0.031 0.000 0.887 50 E CB 1.766 31.479 29.700 0.022 0.000 0.997 50 E HN 0.534 nan 8.360 nan 0.000 0.429 51 L N 3.930 125.164 121.223 0.018 0.000 2.010 51 L HA -0.285 4.057 4.340 0.005 0.000 0.219 51 L C 1.315 178.165 176.870 -0.034 0.000 1.077 51 L CA 2.158 56.989 54.840 -0.016 0.000 0.773 51 L CB -0.346 41.677 42.059 -0.061 0.000 0.892 51 L HN 0.434 nan 8.230 nan 0.000 0.436 52 D N -1.086 119.295 120.400 -0.032 0.000 2.144 52 D HA -0.134 4.509 4.640 0.005 0.000 0.200 52 D C 2.332 178.611 176.300 -0.035 0.000 0.978 52 D CA 1.529 55.507 54.000 -0.037 0.000 0.833 52 D CB -0.255 40.528 40.800 -0.029 0.000 0.961 52 D HN 0.303 nan 8.370 nan 0.000 0.470 53 V N 0.779 120.679 119.914 -0.023 0.000 2.295 53 V HA -0.227 3.896 4.120 0.005 0.000 0.246 53 V C 2.441 178.511 176.094 -0.040 0.000 1.049 53 V CA 1.122 63.408 62.300 -0.024 0.000 1.024 53 V CB -0.351 31.468 31.823 -0.007 0.000 0.648 53 V HN 0.134 nan 8.190 nan 0.000 0.447 54 L N -0.842 120.360 121.223 -0.035 0.000 2.056 54 L HA -0.110 4.232 4.340 0.005 0.000 0.207 54 L C 2.232 179.040 176.870 -0.103 0.000 1.078 54 L CA 1.674 56.482 54.840 -0.054 0.000 0.749 54 L CB -0.837 41.212 42.059 -0.017 0.000 0.901 54 L HN 0.224 nan 8.230 nan 0.000 0.433 55 L N -0.766 120.407 121.223 -0.084 0.000 2.079 55 L HA -0.258 4.085 4.340 0.005 0.000 0.210 55 L C 2.231 179.032 176.870 -0.114 0.000 1.081 55 L CA 1.615 56.395 54.840 -0.099 0.000 0.752 55 L CB -0.524 41.491 42.059 -0.074 0.000 0.896 55 L HN 0.336 nan 8.230 nan 0.000 0.433 56 D N -0.454 119.891 120.400 -0.091 0.000 2.117 56 D HA -0.156 4.487 4.640 0.005 0.000 0.198 56 D C 2.121 178.352 176.300 -0.115 0.000 0.982 56 D CA 0.928 54.877 54.000 -0.085 0.000 0.828 56 D CB 0.182 40.947 40.800 -0.059 0.000 0.967 56 D HN 0.006 nan 8.370 nan 0.000 0.464 57 V N -0.063 119.769 119.914 -0.137 0.000 2.287 57 V HA -0.249 3.874 4.120 0.005 0.000 0.248 57 V C 2.603 178.514 176.094 -0.305 0.000 1.053 57 V CA 1.524 63.715 62.300 -0.182 0.000 1.027 57 V CB -0.487 31.234 31.823 -0.170 0.000 0.646 57 V HN 0.188 nan 8.190 nan 0.000 0.447 58 V N -0.040 119.627 119.914 -0.412 0.000 2.343 58 V HA -0.299 3.824 4.120 0.005 0.000 0.247 58 V C 2.421 178.342 176.094 -0.288 0.000 1.051 58 V CA 2.407 64.355 62.300 -0.587 0.000 1.036 58 V CB -0.724 30.774 31.823 -0.542 0.000 0.654 58 V HN 0.593 nan 8.190 nan 0.000 0.451 59 K N 0.167 120.460 120.400 -0.178 0.000 2.063 59 K HA -0.205 4.118 4.320 0.005 0.000 0.208 59 K C 2.355 178.906 176.600 -0.081 0.000 1.048 59 K CA 1.631 57.858 56.287 -0.101 0.000 0.928 59 K CB -0.125 32.329 32.500 -0.076 0.000 0.713 59 K HN 0.357 nan 8.250 nan 0.000 0.442 60 R N -0.225 120.219 120.500 -0.093 0.000 2.115 60 R HA -0.014 4.329 4.340 0.005 0.000 0.226 60 R C 2.370 178.640 176.300 -0.049 0.000 1.100 60 R CA 0.881 56.943 56.100 -0.063 0.000 0.980 60 R CB -0.192 30.072 30.300 -0.060 0.000 0.875 60 R HN 0.245 nan 8.270 nan 0.000 0.445 61 A N 1.185 123.959 122.820 -0.077 0.000 1.902 61 A HA -0.257 4.066 4.320 0.005 0.000 0.217 61 A C 2.115 179.727 177.584 0.045 0.000 1.181 61 A CA 1.426 53.463 52.037 0.001 0.000 0.623 61 A CB -0.510 18.503 19.000 0.023 0.000 0.818 61 A HN 0.369 nan 8.150 nan 0.000 0.443 62 Q N -1.065 118.747 119.800 0.020 0.000 2.061 62 Q HA -0.312 4.031 4.340 0.005 0.000 0.204 62 Q C 2.251 178.264 176.000 0.021 0.000 0.984 62 Q CA 2.143 57.968 55.803 0.037 0.000 0.846 62 Q CB -0.212 28.535 28.738 0.016 0.000 0.902 62 Q HN 0.631 nan 8.270 nan 0.000 0.421 63 Q N 0.210 120.011 119.800 0.002 0.000 2.124 63 Q HA -0.116 4.227 4.340 0.005 0.000 0.202 63 Q C 1.811 177.815 176.000 0.007 0.000 0.977 63 Q CA 1.974 57.777 55.803 0.001 0.000 0.850 63 Q CB -0.584 28.148 28.738 -0.009 0.000 0.901 63 Q HN 0.498 nan 8.270 nan 0.000 0.429 64 A N -0.630 122.197 122.820 0.010 0.000 1.978 64 A HA -0.220 4.103 4.320 0.005 0.000 0.220 64 A C 2.424 180.021 177.584 0.023 0.000 1.170 64 A CA 1.538 53.584 52.037 0.015 0.000 0.636 64 A CB -1.150 17.860 19.000 0.017 0.000 0.810 64 A HN 0.604 nan 8.150 nan 0.000 0.448 65 C N -1.462 117.858 119.300 0.032 0.000 2.432 65 C HA -0.078 4.385 4.460 0.005 0.000 0.277 65 C C 2.733 177.737 174.990 0.023 0.000 1.249 65 C CA 1.116 60.155 59.018 0.033 0.000 1.725 65 C CB -1.278 26.487 27.740 0.042 0.000 2.028 65 C HN 0.474 nan 8.230 nan 0.000 0.477 66 V N 1.188 121.113 119.914 0.018 0.000 2.358 66 V HA -0.187 3.936 4.120 0.005 0.000 0.246 66 V C 2.042 178.142 176.094 0.010 0.000 1.047 66 V CA 2.200 64.507 62.300 0.012 0.000 1.035 66 V CB -0.705 31.123 31.823 0.009 0.000 0.658 66 V HN 0.483 nan 8.190 nan 0.000 0.452 67 D N 0.511 120.917 120.400 0.010 0.000 2.263 67 D HA -0.081 4.562 4.640 0.005 0.000 0.208 67 D C 1.942 178.247 176.300 0.010 0.000 0.971 67 D CA 1.461 55.466 54.000 0.008 0.000 0.867 67 D CB -0.109 40.695 40.800 0.006 0.000 0.929 67 D HN 0.489 nan 8.370 nan 0.000 0.492 68 A N -0.672 122.156 122.820 0.013 0.000 2.251 68 A HA 0.463 4.786 4.320 0.005 0.000 0.209 68 A C 1.695 179.287 177.584 0.014 0.000 1.187 68 A CA 1.004 53.050 52.037 0.015 0.000 0.823 68 A CB 0.268 19.280 19.000 0.020 0.000 0.846 68 A HN 0.248 nan 8.150 nan 0.000 0.486 69 G N -2.312 106.495 108.800 0.012 0.000 2.227 69 G HA2 0.220 4.183 3.960 0.005 0.000 0.168 69 G HA3 0.220 4.183 3.960 0.005 0.000 0.168 69 G C 0.335 175.240 174.900 0.008 0.000 1.006 69 G CA -0.050 45.055 45.100 0.009 0.000 0.684 69 G HN 1.356 nan 8.290 nan 0.000 0.489 70 A N 0.258 123.085 122.820 0.011 0.000 2.477 70 A HA 0.649 4.972 4.320 0.005 0.000 0.246 70 A C 1.133 178.722 177.584 0.008 0.000 1.078 70 A CA 1.070 53.113 52.037 0.010 0.000 0.770 70 A CB 0.353 19.363 19.000 0.016 0.000 1.011 70 A HN 0.331 nan 8.150 nan 0.000 0.494 71 E N 0.663 120.866 120.200 0.005 0.000 2.152 71 E HA -0.013 4.340 4.350 0.005 0.000 0.192 71 E C 0.547 177.150 176.600 0.005 0.000 0.983 71 E CA 1.737 58.140 56.400 0.004 0.000 0.818 71 E CB 0.130 29.831 29.700 0.002 0.000 0.758 71 E HN 0.900 nan 8.360 nan 0.000 0.467 72 E N -1.908 118.296 120.200 0.007 0.000 2.445 72 E HA 0.560 4.913 4.350 0.005 0.000 0.279 72 E C -1.288 175.320 176.600 0.014 0.000 1.018 72 E CA -0.967 55.439 56.400 0.009 0.000 0.816 72 E CB 1.855 31.559 29.700 0.007 0.000 1.356 72 E HN -0.173 nan 8.360 nan 0.000 0.462 73 V N 1.234 121.158 119.914 0.017 0.000 2.851 73 V HA 0.379 4.502 4.120 0.005 0.000 0.307 73 V C -0.913 175.197 176.094 0.027 0.000 1.129 73 V CA -0.893 61.422 62.300 0.025 0.000 0.932 73 V CB 1.834 33.678 31.823 0.034 0.000 1.024 73 V HN 0.634 nan 8.190 nan 0.000 0.426 74 I N 2.871 123.458 120.570 0.029 0.000 2.330 74 I HA 0.453 4.626 4.170 0.005 0.000 0.289 74 I C 0.222 176.367 176.117 0.047 0.000 1.001 74 I CA 0.073 61.391 61.300 0.031 0.000 1.193 74 I CB 1.393 39.406 38.000 0.022 0.000 1.345 74 I HN 0.612 nan 8.210 nan 0.000 0.461 75 T N 5.068 119.656 114.554 0.057 0.000 2.779 75 T HA 0.433 4.786 4.350 0.005 0.000 0.280 75 T C 0.212 174.964 174.700 0.087 0.000 0.987 75 T CA -0.417 61.738 62.100 0.092 0.000 0.966 75 T CB 1.298 70.224 68.868 0.096 0.000 0.933 75 T HN 0.493 nan 8.240 nan 0.000 0.442 76 S N 2.994 118.759 115.700 0.107 0.000 2.501 76 S HA 0.734 5.207 4.470 0.005 0.000 0.301 76 S C -0.438 174.244 174.600 0.137 0.000 1.096 76 S CA -0.722 57.531 58.200 0.089 0.000 1.063 76 S CB 0.731 63.965 63.200 0.057 0.000 1.042 76 S HN 0.552 nan 8.310 nan 0.000 0.494 77 I N 2.010 122.643 120.570 0.106 0.000 2.686 77 I HA 0.525 4.698 4.170 0.005 0.000 0.295 77 I C -0.594 175.574 176.117 0.085 0.000 1.114 77 I CA -0.644 60.729 61.300 0.122 0.000 1.038 77 I CB 2.358 40.406 38.000 0.079 0.000 1.238 77 I HN 0.386 nan 8.210 nan 0.000 0.420 78 K N 6.053 126.510 120.400 0.096 0.000 2.482 78 K HA 0.715 5.038 4.320 0.005 0.000 0.251 78 K C -1.802 174.853 176.600 0.091 0.000 0.936 78 K CA -0.485 55.847 56.287 0.074 0.000 0.791 78 K CB 2.085 34.622 32.500 0.062 0.000 1.213 78 K HN 0.542 nan 8.250 nan 0.000 0.428 79 I N 2.713 123.335 120.570 0.085 0.000 2.465 79 I HA 0.261 4.434 4.170 0.005 0.000 0.291 79 I C -0.564 175.657 176.117 0.174 0.000 1.014 79 I CA -0.885 60.485 61.300 0.117 0.000 1.093 79 I CB 1.887 39.931 38.000 0.075 0.000 1.267 79 I HN 0.624 nan 8.210 nan 0.000 0.431 80 H N 5.751 124.884 119.070 0.105 0.000 2.581 80 H HA 0.328 4.887 4.556 0.005 0.000 0.308 80 H C -1.726 173.712 175.328 0.184 0.000 1.040 80 H CA -0.634 55.486 56.048 0.120 0.000 1.231 80 H CB 0.913 30.730 29.762 0.090 0.000 1.396 80 H HN 0.547 nan 8.280 nan 0.000 0.467 81 Y N 5.612 126.093 120.300 0.302 0.000 2.335 81 Y HA 0.359 4.912 4.550 0.005 0.000 0.338 81 Y C -0.872 175.124 175.900 0.160 0.000 0.977 81 Y CA -1.323 56.870 58.100 0.156 0.000 1.114 81 Y CB 0.856 39.374 38.460 0.097 0.000 1.182 81 Y HN 0.662 nan 8.280 nan 0.000 0.463 82 R N 8.714 129.051 120.500 -0.271 0.000 2.928 82 R HA 0.263 4.606 4.340 0.005 0.000 0.248 82 R C -2.548 173.535 176.300 -0.361 0.000 1.796 82 R CA -1.442 54.480 56.100 -0.297 0.000 1.477 82 R CB 1.082 31.305 30.300 -0.127 0.000 1.484 82 R HN 0.419 nan 8.270 nan 0.000 0.623 83 P HA -0.112 nan 4.420 nan 0.000 0.230 83 P C 1.040 178.247 177.300 -0.155 0.000 1.158 83 P CA 0.995 63.891 63.100 -0.340 0.000 0.769 83 P CB 0.393 31.871 31.700 -0.370 0.000 0.807 84 S N -0.064 115.550 115.700 -0.142 0.000 2.382 84 S HA -0.111 4.362 4.470 0.005 0.000 0.228 84 S C 1.745 176.309 174.600 -0.059 0.000 1.027 84 S CA 2.052 60.204 58.200 -0.079 0.000 0.991 84 S CB -1.638 61.523 63.200 -0.065 0.000 0.823 84 S HN 0.363 nan 8.310 nan 0.000 0.469 85 T N -3.645 110.868 114.554 -0.068 0.000 3.009 85 T HA 0.550 4.903 4.350 0.005 0.000 0.267 85 T C 0.971 175.642 174.700 -0.048 0.000 0.942 85 T CA 0.431 62.502 62.100 -0.049 0.000 0.883 85 T CB 0.121 68.962 68.868 -0.045 0.000 1.192 85 T HN 1.462 nan 8.240 nan 0.000 0.524 86 G N 0.897 109.659 108.800 -0.064 0.000 2.814 86 G HA2 0.095 4.058 3.960 0.005 0.000 0.677 86 G HA3 0.095 4.058 3.960 0.005 0.000 0.677 86 G C -0.886 173.965 174.900 -0.081 0.000 1.429 86 G CA -0.567 44.505 45.100 -0.047 0.000 0.868 86 G HN 1.059 nan 8.290 nan 0.000 0.553 87 V N 0.711 120.574 119.914 -0.085 0.000 2.709 87 V HA 0.894 5.017 4.120 0.005 0.000 0.308 87 V C 0.588 176.645 176.094 -0.060 0.000 1.062 87 V CA 0.070 62.281 62.300 -0.149 0.000 0.901 87 V CB 1.864 33.470 31.823 -0.362 0.000 1.003 87 V HN 1.730 nan 8.190 nan 0.000 0.425 88 T N 0.240 114.773 114.554 -0.035 0.000 2.924 88 T HA 0.664 5.016 4.350 0.005 0.000 0.291 88 T C 0.928 175.656 174.700 0.047 0.000 1.045 88 T CA -0.664 61.447 62.100 0.018 0.000 1.015 88 T CB 1.762 70.647 68.868 0.028 0.000 1.103 88 T HN 0.284 nan 8.240 nan 0.000 0.496 89 I N 0.546 121.161 120.570 0.075 0.000 2.179 89 I HA -0.148 4.025 4.170 0.005 0.000 0.242 89 I C 1.974 178.157 176.117 0.112 0.000 1.088 89 I CA 1.404 62.764 61.300 0.099 0.000 1.357 89 I CB -0.243 37.824 38.000 0.112 0.000 1.051 89 I HN 0.685 nan 8.210 nan 0.000 0.409 90 D N 0.639 121.119 120.400 0.134 0.000 2.178 90 D HA -0.214 4.429 4.640 0.005 0.000 0.201 90 D C 1.996 178.389 176.300 0.155 0.000 0.980 90 D CA 1.419 55.517 54.000 0.164 0.000 0.842 90 D CB -0.246 40.694 40.800 0.234 0.000 0.948 90 D HN 0.590 nan 8.370 nan 0.000 0.472 91 E N 1.255 121.541 120.200 0.143 0.000 2.153 91 E HA -0.170 4.183 4.350 0.005 0.000 0.194 91 E C 1.529 178.282 176.600 0.254 0.000 0.988 91 E CA 0.996 57.526 56.400 0.217 0.000 0.811 91 E CB -0.034 29.724 29.700 0.097 0.000 0.746 91 E HN 0.144 nan 8.360 nan 0.000 0.466 92 K N 0.608 121.089 120.400 0.135 0.000 2.262 92 K HA 0.009 4.332 4.320 0.005 0.000 0.200 92 K C 2.123 178.753 176.600 0.050 0.000 1.049 92 K CA 1.165 57.515 56.287 0.105 0.000 0.979 92 K CB 0.679 33.252 32.500 0.123 0.000 0.773 92 K HN 0.254 nan 8.250 nan 0.000 0.474 93 V N -1.525 118.372 119.914 -0.028 0.000 3.661 93 V HA 0.056 4.179 4.120 0.005 0.000 0.271 93 V C 1.965 177.766 176.094 -0.488 0.000 1.315 93 V CA -0.499 61.733 62.300 -0.113 0.000 1.072 93 V CB -0.753 31.051 31.823 -0.030 0.000 0.830 93 V HN 0.412 nan 8.190 nan 0.000 0.443 94 W N 2.063 122.929 121.300 -0.723 0.000 2.350 94 W HA -0.103 4.560 4.660 0.004 0.000 0.289 94 W C 1.516 177.702 176.519 -0.554 0.000 1.215 94 W CA 1.386 58.140 57.345 -0.986 0.000 1.236 94 W CB -0.939 28.190 29.460 -0.552 0.000 1.130 94 W HN 0.266 nan 8.180 nan 0.000 0.541 95 K N -0.176 119.310 120.400 -1.522 0.000 2.365 95 K HA -0.120 4.203 4.320 0.005 0.000 0.199 95 K C 0.968 177.034 176.600 -0.890 0.000 1.045 95 K CA 1.281 56.640 56.287 -1.548 0.000 0.962 95 K CB -0.313 30.908 32.500 -2.131 0.000 0.759 95 K HN 0.335 nan 8.250 nan 0.000 0.469 96 Y N -0.377 119.728 120.300 -0.325 0.000 2.527 96 Y HA 0.247 4.799 4.550 0.004 0.000 0.247 96 Y C 0.136 175.995 175.900 -0.068 0.000 1.138 96 Y CA -0.743 57.250 58.100 -0.179 0.000 1.228 96 Y CB 0.930 39.282 38.460 -0.180 0.000 1.252 96 Y HN -0.237 nan 8.280 nan 0.000 0.531 97 R N 0.974 121.536 120.500 0.104 0.000 2.575 97 R HA 0.145 4.488 4.340 0.005 0.000 0.293 97 R C -0.538 175.905 176.300 0.238 0.000 0.983 97 R CA -0.440 55.781 56.100 0.201 0.000 0.887 97 R CB 1.234 31.728 30.300 0.323 0.000 1.184 97 R HN 0.158 nan 8.270 nan 0.000 0.445 98 D N 1.211 121.705 120.400 0.156 0.000 2.363 98 D HA -0.149 4.494 4.640 0.005 0.000 0.226 98 D C 0.931 177.296 176.300 0.109 0.000 1.020 98 D CA 0.391 54.465 54.000 0.124 0.000 0.892 98 D CB 0.124 40.969 40.800 0.075 0.000 0.900 98 D HN 0.713 nan 8.370 nan 0.000 0.531 99 E N -0.269 119.998 120.200 0.112 0.000 2.418 99 E HA -0.201 4.152 4.350 0.005 0.000 0.197 99 E C 0.462 176.998 176.600 -0.107 0.000 1.026 99 E CA 0.493 56.881 56.400 -0.021 0.000 0.862 99 E CB -0.485 29.156 29.700 -0.099 0.000 0.799 99 E HN 0.353 nan 8.360 nan 0.000 0.518 100 Y N 1.111 121.449 120.300 0.064 0.000 2.532 100 Y HA 0.396 4.949 4.550 0.005 0.000 0.283 100 Y C 1.047 176.999 175.900 0.088 0.000 1.181 100 Y CA -0.240 57.914 58.100 0.091 0.000 1.256 100 Y CB 0.140 38.695 38.460 0.159 0.000 1.112 100 Y HN 0.146 nan 8.280 nan 0.000 0.521 101 A N 0.000 122.912 122.820 0.154 0.000 2.254 101 A HA 0.000 4.323 4.320 0.005 0.000 0.244 101 A CA 0.000 52.103 52.037 0.111 0.000 0.836 101 A CB 0.000 19.045 19.000 0.076 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486