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 3ag1_1_E DATA FIRST_RESID 5 DATA SEQUENCE HETDEEFDAR WVTYFNKPDI DAWELRKGMN TLVGYDLVPE PKIIDAALRA DATA SEQUENCE CRRLNDFASA VRILEVVKDK AGPHKEIYPY VIQELRPTLN ELGISTPEEL DATA SEQUENCE GLDKV 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.340 175.328 0.021 0.000 0.993 5 H CA 0.000 56.058 56.048 0.017 0.000 1.023 5 H CB 0.000 29.765 29.762 0.006 0.000 1.292 6 E N 0.459 120.822 120.200 0.272 0.000 2.369 6 E HA 0.444 4.794 4.350 0.000 0.000 0.270 6 E C -0.744 175.903 176.600 0.078 0.000 0.909 6 E CA -0.794 55.693 56.400 0.145 0.000 0.775 6 E CB 2.737 32.535 29.700 0.163 0.000 1.270 6 E HN 0.502 nan 8.360 nan 0.000 0.445 7 T N -0.411 114.181 114.554 0.064 0.000 2.788 7 T HA 0.063 4.413 4.350 0.000 0.000 0.287 7 T C 0.537 175.262 174.700 0.042 0.000 1.007 7 T CA -0.050 62.069 62.100 0.032 0.000 1.005 7 T CB 0.692 69.579 68.868 0.033 0.000 1.012 7 T HN 0.419 nan 8.240 nan 0.000 0.530 8 D N 0.977 121.380 120.400 0.004 0.000 2.106 8 D HA -0.107 4.533 4.640 0.000 0.000 0.191 8 D C 2.003 178.377 176.300 0.123 0.000 0.997 8 D CA 1.702 55.716 54.000 0.024 0.000 0.834 8 D CB -0.312 40.482 40.800 -0.009 0.000 0.956 8 D HN 0.756 nan 8.370 nan 0.000 0.448 9 E N 0.523 120.776 120.200 0.088 0.000 2.153 9 E HA -0.121 4.229 4.350 0.000 0.000 0.194 9 E C 1.984 178.647 176.600 0.106 0.000 0.988 9 E CA 0.722 57.178 56.400 0.093 0.000 0.811 9 E CB -0.115 29.621 29.700 0.059 0.000 0.746 9 E HN 0.403 nan 8.360 nan 0.000 0.466 10 E N -0.646 119.618 120.200 0.107 0.000 2.072 10 E HA -0.128 4.222 4.350 0.000 0.000 0.190 10 E C 1.642 178.313 176.600 0.118 0.000 0.982 10 E CA 0.690 57.145 56.400 0.091 0.000 0.803 10 E CB -0.129 29.621 29.700 0.083 0.000 0.755 10 E HN 0.263 nan 8.360 nan 0.000 0.453 11 F N 2.003 121.960 119.950 0.012 0.000 2.075 11 F HA -0.212 4.315 4.527 0.000 0.000 0.297 11 F C 1.665 177.543 175.800 0.130 0.000 1.113 11 F CA 1.645 59.668 58.000 0.038 0.000 1.218 11 F CB -0.129 38.875 39.000 0.006 0.000 0.984 11 F HN -0.072 nan 8.300 nan 0.000 0.472 12 D N 0.802 121.389 120.400 0.312 0.000 2.116 12 D HA -0.211 4.429 4.640 0.000 0.000 0.193 12 D C 2.397 178.757 176.300 0.101 0.000 0.998 12 D CA 1.691 55.820 54.000 0.215 0.000 0.836 12 D CB -0.830 40.105 40.800 0.225 0.000 0.951 12 D HN 0.412 nan 8.370 nan 0.000 0.449 13 A N 0.713 123.571 122.820 0.064 0.000 1.902 13 A HA -0.197 4.123 4.320 0.000 0.000 0.217 13 A C 2.183 179.741 177.584 -0.043 0.000 1.181 13 A CA 1.401 53.453 52.037 0.025 0.000 0.623 13 A CB -0.477 18.535 19.000 0.019 0.000 0.818 13 A HN 0.078 nan 8.150 nan 0.000 0.443 14 R N -1.692 118.721 120.500 -0.145 0.000 2.105 14 R HA -0.198 4.142 4.340 0.000 0.000 0.239 14 R C 1.931 177.979 176.300 -0.420 0.000 1.135 14 R CA 1.835 57.747 56.100 -0.314 0.000 0.967 14 R CB -0.264 29.751 30.300 -0.476 0.000 0.861 14 R HN 0.768 nan 8.270 nan 0.000 0.442 15 W N -0.622 120.539 121.300 -0.232 0.000 2.481 15 W HA -0.058 4.602 4.660 -0.000 0.000 0.293 15 W C 2.160 178.682 176.519 0.005 0.000 1.201 15 W CA 0.160 57.370 57.345 -0.226 0.000 1.328 15 W CB -0.348 28.932 29.460 -0.300 0.000 1.112 15 W HN -0.192 nan 8.180 nan 0.000 0.546 16 V N 0.367 120.425 119.914 0.240 0.000 2.278 16 V HA -0.396 3.724 4.120 0.000 0.000 0.251 16 V C 2.057 178.244 176.094 0.154 0.000 1.062 16 V CA 2.558 64.990 62.300 0.220 0.000 1.038 16 V CB -1.522 30.388 31.823 0.145 0.000 0.646 16 V HN 0.197 nan 8.190 nan 0.000 0.447 17 T N -1.365 113.221 114.554 0.054 0.000 2.788 17 T HA -0.235 4.115 4.350 0.000 0.000 0.268 17 T C 1.676 176.370 174.700 -0.009 0.000 1.044 17 T CA 2.026 64.130 62.100 0.007 0.000 1.139 17 T CB -0.371 68.470 68.868 -0.045 0.000 0.867 17 T HN 0.641 nan 8.240 nan 0.000 0.454 18 Y N 0.556 120.731 120.300 -0.209 0.000 2.163 18 Y HA -0.076 4.474 4.550 0.000 0.000 0.288 18 Y C 1.750 177.519 175.900 -0.218 0.000 1.136 18 Y CA 1.306 59.211 58.100 -0.325 0.000 1.147 18 Y CB -0.370 37.720 38.460 -0.617 0.000 0.987 18 Y HN 0.224 nan 8.280 nan 0.000 0.509 19 F N 0.015 120.128 119.950 0.273 0.000 2.367 19 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 19 F C 1.842 177.677 175.800 0.057 0.000 1.094 19 F CA 0.509 58.621 58.000 0.186 0.000 1.409 19 F CB -0.226 38.912 39.000 0.231 0.000 1.064 19 F HN 0.058 nan 8.300 nan 0.000 0.528 20 N N 0.818 119.633 118.700 0.190 0.000 2.512 20 N HA -0.114 4.626 4.740 0.000 0.000 0.183 20 N C 0.512 176.042 175.510 0.032 0.000 1.073 20 N CA 0.445 53.554 53.050 0.099 0.000 0.911 20 N CB -0.248 38.286 38.487 0.077 0.000 0.964 20 N HN 0.188 nan 8.380 nan 0.000 0.447 21 K N 1.837 122.221 120.400 -0.028 0.000 2.466 21 K HA -0.047 4.273 4.320 0.000 0.000 0.278 21 K C -1.604 174.983 176.600 -0.023 0.000 1.048 21 K CA -0.980 55.269 56.287 -0.064 0.000 1.088 21 K CB 1.012 33.419 32.500 -0.156 0.000 0.884 21 K HN -0.052 nan 8.250 nan 0.000 0.478 22 P HA -0.150 nan 4.420 nan 0.000 0.216 22 P C 0.002 177.304 177.300 0.003 0.000 1.153 22 P CA 1.179 64.281 63.100 0.003 0.000 0.848 22 P CB 0.147 31.846 31.700 -0.000 0.000 0.787 23 D N -0.800 119.595 120.400 -0.009 0.000 2.460 23 D HA 0.023 4.663 4.640 0.000 0.000 0.229 23 D C 0.499 176.795 176.300 -0.006 0.000 1.170 23 D CA -0.622 53.376 54.000 -0.003 0.000 0.827 23 D CB -1.079 39.717 40.800 -0.008 0.000 0.973 23 D HN 0.170 nan 8.370 nan 0.000 0.496 24 I N 2.193 122.755 120.570 -0.013 0.000 2.826 24 I HA -0.131 4.039 4.170 0.000 0.000 0.295 24 I C 0.143 176.286 176.117 0.044 0.000 1.213 24 I CA 0.133 61.425 61.300 -0.013 0.000 1.436 24 I CB 0.342 38.339 38.000 -0.006 0.000 1.348 24 I HN 0.069 nan 8.210 nan 0.000 0.570 25 D N 6.013 126.458 120.400 0.074 0.000 2.478 25 D HA 0.350 4.990 4.640 0.000 0.000 0.263 25 D C 0.729 177.122 176.300 0.155 0.000 1.153 25 D CA -0.103 53.963 54.000 0.109 0.000 1.038 25 D CB 1.043 41.910 40.800 0.111 0.000 1.120 25 D HN 0.488 nan 8.370 nan 0.000 0.564 26 A N -0.531 122.383 122.820 0.156 0.000 1.930 26 A HA -0.091 4.229 4.320 0.000 0.000 0.217 26 A C 1.947 179.642 177.584 0.185 0.000 1.175 26 A CA 1.320 53.445 52.037 0.147 0.000 0.627 26 A CB -1.474 17.598 19.000 0.120 0.000 0.815 26 A HN 0.754 nan 8.150 nan 0.000 0.443 27 W N 1.014 122.355 121.300 0.069 0.000 2.333 27 W HA -0.215 4.445 4.660 0.000 0.000 0.316 27 W C 2.041 178.632 176.519 0.120 0.000 1.215 27 W CA 2.189 59.581 57.345 0.078 0.000 1.278 27 W CB -0.110 29.385 29.460 0.058 0.000 1.154 27 W HN 0.476 nan 8.180 nan 0.000 0.486 28 E N -0.086 120.378 120.200 0.440 0.000 2.150 28 E HA -0.239 4.111 4.350 0.000 0.000 0.193 28 E C 1.999 178.782 176.600 0.304 0.000 0.985 28 E CA 1.254 57.865 56.400 0.351 0.000 0.814 28 E CB -0.572 29.278 29.700 0.250 0.000 0.752 28 E HN 0.290 nan 8.360 nan 0.000 0.466 29 L N 1.530 122.911 121.223 0.264 0.000 1.989 29 L HA -0.204 4.136 4.340 0.000 0.000 0.211 29 L C 2.211 179.234 176.870 0.255 0.000 1.071 29 L CA 1.789 56.837 54.840 0.346 0.000 0.749 29 L CB -0.185 42.004 42.059 0.216 0.000 0.890 29 L HN -0.073 nan 8.230 nan 0.000 0.431 30 R N -0.330 120.210 120.500 0.066 0.000 2.094 30 R HA -0.240 4.100 4.340 0.000 0.000 0.239 30 R C 2.360 178.591 176.300 -0.116 0.000 1.137 30 R CA 1.788 57.858 56.100 -0.051 0.000 0.943 30 R CB -0.585 29.636 30.300 -0.133 0.000 0.850 30 R HN 0.243 nan 8.270 nan 0.000 0.433 31 K N 0.499 120.739 120.400 -0.267 0.000 2.063 31 K HA -0.117 4.203 4.320 0.000 0.000 0.208 31 K C 1.950 178.507 176.600 -0.071 0.000 1.048 31 K CA 1.994 58.087 56.287 -0.322 0.000 0.928 31 K CB -0.851 31.263 32.500 -0.644 0.000 0.713 31 K HN 0.239 nan 8.250 nan 0.000 0.442 32 G N 0.202 109.069 108.800 0.110 0.000 2.414 32 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 32 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 32 G C 1.435 176.357 174.900 0.036 0.000 1.188 32 G CA 0.940 46.077 45.100 0.061 0.000 0.783 32 G HN 0.194 nan 8.290 nan 0.000 0.537 33 M N 1.152 120.878 119.600 0.211 0.000 2.117 33 M HA -0.016 4.464 4.480 0.000 0.000 0.262 33 M C 2.098 178.352 176.300 -0.077 0.000 1.065 33 M CA 0.883 56.212 55.300 0.047 0.000 1.114 33 M CB -1.111 31.494 32.600 0.008 0.000 1.361 33 M HN 0.140 nan 8.290 nan 0.000 0.408 34 N N -0.321 118.332 118.700 -0.078 0.000 2.396 34 N HA -0.053 4.687 4.740 0.000 0.000 0.180 34 N C 1.592 177.023 175.510 -0.132 0.000 1.028 34 N CA 1.221 54.209 53.050 -0.104 0.000 0.893 34 N CB -0.217 38.205 38.487 -0.108 0.000 0.967 34 N HN 0.354 nan 8.380 nan 0.000 0.440 35 T N 1.063 115.533 114.554 -0.141 0.000 2.894 35 T HA 0.023 4.373 4.350 0.000 0.000 0.258 35 T C 1.881 176.436 174.700 -0.242 0.000 1.043 35 T CA 0.088 62.100 62.100 -0.147 0.000 1.141 35 T CB -0.107 68.757 68.868 -0.007 0.000 0.873 35 T HN 0.012 nan 8.240 nan 0.000 0.449 36 L N 2.534 123.566 121.223 -0.318 0.000 2.079 36 L HA -0.036 4.304 4.340 0.000 0.000 0.210 36 L C 2.401 179.212 176.870 -0.098 0.000 1.081 36 L CA 1.518 56.188 54.840 -0.284 0.000 0.752 36 L CB -0.705 41.036 42.059 -0.530 0.000 0.896 36 L HN 0.288 nan 8.230 nan 0.000 0.433 37 V N -3.388 116.442 119.914 -0.139 0.000 3.510 37 V HA 0.188 4.308 4.120 0.000 0.000 0.270 37 V C 2.074 178.087 176.094 -0.136 0.000 1.201 37 V CA 0.917 63.159 62.300 -0.096 0.000 1.166 37 V CB -1.380 30.390 31.823 -0.089 0.000 0.825 37 V HN 0.366 nan 8.190 nan 0.000 0.484 38 G N -0.992 107.653 108.800 -0.258 0.000 2.534 38 G HA2 0.010 3.970 3.960 0.000 0.000 0.217 38 G HA3 0.010 3.970 3.960 0.000 0.000 0.217 38 G C 0.362 175.030 174.900 -0.387 0.000 1.128 38 G CA 0.167 45.061 45.100 -0.344 0.000 0.784 38 G HN 0.587 nan 8.290 nan 0.000 0.542 39 Y N -0.373 119.912 120.300 -0.025 0.000 2.374 39 Y HA 0.361 4.911 4.550 -0.000 0.000 0.322 39 Y C 0.156 176.025 175.900 -0.052 0.000 1.275 39 Y CA -1.805 56.274 58.100 -0.035 0.000 1.307 39 Y CB 0.873 39.313 38.460 -0.034 0.000 1.282 39 Y HN -0.111 nan 8.280 nan 0.000 0.509 40 D N 2.551 123.028 120.400 0.130 0.000 2.608 40 D HA 0.343 4.983 4.640 0.000 0.000 0.224 40 D C -1.585 174.721 176.300 0.011 0.000 1.123 40 D CA 0.047 54.071 54.000 0.039 0.000 1.030 40 D CB -1.085 39.721 40.800 0.010 0.000 1.093 40 D HN 0.462 nan 8.370 nan 0.000 0.497 41 L N -0.642 120.601 121.223 0.034 0.000 2.789 41 L HA 0.471 4.811 4.340 0.000 0.000 0.258 41 L C -1.327 175.566 176.870 0.039 0.000 0.966 41 L CA -1.219 53.628 54.840 0.010 0.000 0.916 41 L CB 1.127 43.168 42.059 -0.029 0.000 1.475 41 L HN -0.251 nan 8.230 nan 0.000 0.418 42 V N 1.728 121.664 119.914 0.036 0.000 2.406 42 V HA 0.531 4.651 4.120 0.000 0.000 0.272 42 V C -1.867 174.269 176.094 0.069 0.000 1.043 42 V CA -1.146 61.188 62.300 0.056 0.000 0.915 42 V CB 0.801 32.666 31.823 0.070 0.000 0.988 42 V HN 0.781 nan 8.190 nan 0.000 0.466 43 P HA 0.109 nan 4.420 nan 0.000 0.268 43 P C -0.031 177.329 177.300 0.099 0.000 1.205 43 P CA -0.295 62.860 63.100 0.091 0.000 0.771 43 P CB 0.416 32.148 31.700 0.052 0.000 0.858 44 E N 3.916 124.190 120.200 0.123 0.000 2.568 44 E HA -0.084 4.266 4.350 0.000 0.000 0.262 44 E C -1.384 175.272 176.600 0.093 0.000 0.961 44 E CA -0.767 55.707 56.400 0.123 0.000 0.945 44 E CB -0.258 29.523 29.700 0.134 0.000 0.924 44 E HN 0.328 nan 8.360 nan 0.000 0.467 45 P HA -0.265 nan 4.420 nan 0.000 0.218 45 P C 1.303 178.618 177.300 0.026 0.000 1.152 45 P CA 2.043 65.155 63.100 0.019 0.000 0.857 45 P CB 0.108 31.788 31.700 -0.033 0.000 0.787 46 K N -0.616 119.818 120.400 0.056 0.000 2.211 46 K HA -0.061 4.259 4.320 0.000 0.000 0.203 46 K C 1.937 178.593 176.600 0.093 0.000 1.050 46 K CA 1.284 57.609 56.287 0.064 0.000 0.945 46 K CB -0.847 31.697 32.500 0.074 0.000 0.732 46 K HN 0.172 nan 8.250 nan 0.000 0.451 47 I N 1.158 121.798 120.570 0.116 0.000 2.286 47 I HA -0.217 3.953 4.170 0.000 0.000 0.245 47 I C 2.128 178.283 176.117 0.064 0.000 1.104 47 I CA 0.572 61.975 61.300 0.172 0.000 1.397 47 I CB -0.116 38.004 38.000 0.199 0.000 1.072 47 I HN 0.067 nan 8.210 nan 0.000 0.417 48 I N 0.414 120.985 120.570 0.001 0.000 2.179 48 I HA -0.310 3.860 4.170 0.000 0.000 0.242 48 I C 2.378 178.440 176.117 -0.092 0.000 1.088 48 I CA 1.513 62.764 61.300 -0.081 0.000 1.357 48 I CB -1.413 36.557 38.000 -0.050 0.000 1.051 48 I HN 0.368 nan 8.210 nan 0.000 0.409 49 D N 1.071 121.448 120.400 -0.037 0.000 2.133 49 D HA -0.220 4.420 4.640 0.000 0.000 0.192 49 D C 2.098 178.390 176.300 -0.014 0.000 1.001 49 D CA 1.950 55.934 54.000 -0.026 0.000 0.844 49 D CB 0.396 41.194 40.800 -0.002 0.000 0.944 49 D HN 0.303 nan 8.370 nan 0.000 0.447 50 A N 0.886 123.725 122.820 0.032 0.000 1.902 50 A HA -0.011 4.309 4.320 0.000 0.000 0.217 50 A C 2.414 180.000 177.584 0.004 0.000 1.181 50 A CA 2.315 54.406 52.037 0.090 0.000 0.623 50 A CB -0.726 18.410 19.000 0.226 0.000 0.818 50 A HN 0.359 nan 8.150 nan 0.000 0.443 51 A N -0.282 122.389 122.820 -0.247 0.000 1.930 51 A HA 0.027 4.347 4.320 0.000 0.000 0.217 51 A C 2.104 179.516 177.584 -0.288 0.000 1.175 51 A CA 1.336 52.993 52.037 -0.632 0.000 0.627 51 A CB -0.549 17.747 19.000 -1.173 0.000 0.815 51 A HN 0.470 nan 8.150 nan 0.000 0.443 52 L N -1.209 119.905 121.223 -0.182 0.000 2.141 52 L HA -0.150 4.190 4.340 0.000 0.000 0.209 52 L C 2.780 179.618 176.870 -0.052 0.000 1.094 52 L CA 1.181 55.956 54.840 -0.109 0.000 0.763 52 L CB -0.421 41.589 42.059 -0.082 0.000 0.908 52 L HN 0.352 nan 8.230 nan 0.000 0.437 53 R N -0.172 120.312 120.500 -0.027 0.000 2.119 53 R HA -0.016 4.324 4.340 0.000 0.000 0.222 53 R C 2.485 178.800 176.300 0.026 0.000 1.088 53 R CA 1.011 57.117 56.100 0.010 0.000 0.984 53 R CB -0.331 29.984 30.300 0.025 0.000 0.884 53 R HN 0.301 nan 8.270 nan 0.000 0.447 54 A N 0.666 123.508 122.820 0.036 0.000 1.933 54 A HA -0.185 4.135 4.320 0.000 0.000 0.218 54 A C 2.305 179.915 177.584 0.044 0.000 1.175 54 A CA 1.380 53.458 52.037 0.070 0.000 0.628 54 A CB -0.799 18.291 19.000 0.149 0.000 0.814 54 A HN 0.428 nan 8.150 nan 0.000 0.444 55 C N -1.257 118.046 119.300 0.005 0.000 2.429 55 C HA -0.053 4.407 4.460 0.000 0.000 0.277 55 C C 2.786 177.793 174.990 0.028 0.000 1.262 55 C CA 1.345 60.366 59.018 0.005 0.000 1.733 55 C CB -1.202 26.515 27.740 -0.039 0.000 2.010 55 C HN 0.750 nan 8.230 nan 0.000 0.483 56 R N 1.519 122.036 120.500 0.029 0.000 2.083 56 R HA -0.087 4.253 4.340 0.000 0.000 0.237 56 R C 2.272 178.598 176.300 0.043 0.000 1.137 56 R CA 1.641 57.768 56.100 0.044 0.000 0.951 56 R CB -0.584 29.739 30.300 0.039 0.000 0.851 56 R HN 0.491 nan 8.270 nan 0.000 0.434 57 R N -0.206 120.318 120.500 0.040 0.000 2.159 57 R HA -0.084 4.256 4.340 0.000 0.000 0.237 57 R C 1.719 178.045 176.300 0.043 0.000 1.131 57 R CA 1.437 57.561 56.100 0.040 0.000 0.982 57 R CB -0.278 30.047 30.300 0.041 0.000 0.868 57 R HN 0.290 nan 8.270 nan 0.000 0.453 58 L N 0.498 121.750 121.223 0.048 0.000 2.640 58 L HA 0.122 4.462 4.340 0.000 0.000 0.230 58 L C -0.226 176.675 176.870 0.052 0.000 1.123 58 L CA -0.170 54.701 54.840 0.051 0.000 0.900 58 L CB 0.052 42.146 42.059 0.059 0.000 1.146 58 L HN 0.169 nan 8.230 nan 0.000 0.484 59 N N 1.219 119.951 118.700 0.053 0.000 2.740 59 N HA -0.209 4.531 4.740 0.000 0.000 0.248 59 N C -0.330 175.226 175.510 0.077 0.000 1.062 59 N CA 0.918 54.005 53.050 0.062 0.000 0.704 59 N CB -1.152 37.365 38.487 0.051 0.000 0.968 59 N HN 0.329 nan 8.380 nan 0.000 0.547 60 D N -0.222 120.224 120.400 0.077 0.000 2.438 60 D HA 0.193 4.833 4.640 0.000 0.000 0.257 60 D C 0.688 177.039 176.300 0.084 0.000 1.148 60 D CA -0.687 53.358 54.000 0.076 0.000 0.902 60 D CB -0.141 40.682 40.800 0.039 0.000 1.062 60 D HN 0.062 nan 8.370 nan 0.000 0.518 61 F N 3.867 123.819 119.950 0.003 0.000 2.102 61 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 61 F C 1.964 177.762 175.800 -0.003 0.000 1.105 61 F CA 1.873 59.873 58.000 -0.000 0.000 1.239 61 F CB -0.154 38.847 39.000 0.001 0.000 0.991 61 F HN 0.383 nan 8.300 nan 0.000 0.474 62 A N -0.294 122.485 122.820 -0.068 0.000 1.917 62 A HA -0.221 4.099 4.320 0.000 0.000 0.219 62 A C 2.364 179.827 177.584 -0.202 0.000 1.182 62 A CA 2.287 54.239 52.037 -0.141 0.000 0.633 62 A CB -1.385 17.628 19.000 0.021 0.000 0.819 62 A HN 0.463 nan 8.150 nan 0.000 0.448 63 S N -0.285 115.336 115.700 -0.132 0.000 2.399 63 S HA 0.005 4.475 4.470 0.000 0.000 0.231 63 S C 2.226 176.719 174.600 -0.178 0.000 1.022 63 S CA 1.032 59.160 58.200 -0.121 0.000 0.983 63 S CB -0.418 62.741 63.200 -0.070 0.000 0.803 63 S HN 0.810 nan 8.310 nan 0.000 0.480 64 A N 1.177 123.847 122.820 -0.249 0.000 1.902 64 A HA -0.044 4.276 4.320 0.000 0.000 0.217 64 A C 2.307 179.721 177.584 -0.283 0.000 1.181 64 A CA 1.472 53.355 52.037 -0.256 0.000 0.623 64 A CB -0.834 18.004 19.000 -0.269 0.000 0.818 64 A HN 0.355 nan 8.150 nan 0.000 0.443 65 V N -0.184 119.483 119.914 -0.412 0.000 2.427 65 V HA -0.215 3.905 4.120 0.000 0.000 0.248 65 V C 2.628 178.625 176.094 -0.162 0.000 1.051 65 V CA 2.268 64.390 62.300 -0.296 0.000 1.048 65 V CB -0.816 30.797 31.823 -0.352 0.000 0.666 65 V HN 0.609 nan 8.190 nan 0.000 0.456 66 R N 0.329 120.735 120.500 -0.157 0.000 2.081 66 R HA -0.081 4.259 4.340 0.000 0.000 0.235 66 R C 2.038 178.279 176.300 -0.099 0.000 1.131 66 R CA 1.660 57.695 56.100 -0.108 0.000 0.960 66 R CB -0.588 29.655 30.300 -0.095 0.000 0.856 66 R HN 0.497 nan 8.270 nan 0.000 0.436 67 I N 0.165 120.667 120.570 -0.113 0.000 2.226 67 I HA -0.303 3.867 4.170 0.000 0.000 0.245 67 I C 1.885 177.964 176.117 -0.063 0.000 1.100 67 I CA 1.235 62.473 61.300 -0.104 0.000 1.374 67 I CB -0.199 37.717 38.000 -0.140 0.000 1.057 67 I HN 0.181 nan 8.210 nan 0.000 0.413 68 L N 0.049 121.246 121.223 -0.043 0.000 2.083 68 L HA -0.216 4.124 4.340 0.000 0.000 0.209 68 L C 2.404 179.286 176.870 0.020 0.000 1.083 68 L CA 1.458 56.332 54.840 0.056 0.000 0.752 68 L CB -0.715 41.403 42.059 0.098 0.000 0.899 68 L HN 0.276 nan 8.230 nan 0.000 0.433 69 E N -0.404 119.761 120.200 -0.059 0.000 2.106 69 E HA -0.194 4.156 4.350 0.000 0.000 0.192 69 E C 2.313 178.837 176.600 -0.126 0.000 0.984 69 E CA 1.015 57.341 56.400 -0.123 0.000 0.806 69 E CB -0.099 29.542 29.700 -0.099 0.000 0.750 69 E HN 0.235 nan 8.360 nan 0.000 0.458 70 V N 0.616 120.479 119.914 -0.084 0.000 2.427 70 V HA -0.190 3.930 4.120 0.000 0.000 0.248 70 V C 2.158 178.220 176.094 -0.054 0.000 1.051 70 V CA 1.118 63.374 62.300 -0.073 0.000 1.048 70 V CB 0.091 31.873 31.823 -0.068 0.000 0.666 70 V HN 0.107 nan 8.190 nan 0.000 0.456 71 V N 0.127 120.028 119.914 -0.022 0.000 2.343 71 V HA -0.293 3.827 4.120 0.000 0.000 0.247 71 V C 2.387 178.488 176.094 0.012 0.000 1.051 71 V CA 2.584 64.908 62.300 0.040 0.000 1.036 71 V CB -0.671 31.230 31.823 0.131 0.000 0.654 71 V HN 0.615 nan 8.190 nan 0.000 0.451 72 K N 0.143 120.445 120.400 -0.162 0.000 2.057 72 K HA -0.247 4.073 4.320 0.000 0.000 0.206 72 K C 1.918 178.410 176.600 -0.180 0.000 1.050 72 K CA 2.063 58.121 56.287 -0.382 0.000 0.935 72 K CB -0.313 31.645 32.500 -0.905 0.000 0.715 72 K HN 0.503 nan 8.250 nan 0.000 0.439 73 D N 0.390 120.701 120.400 -0.148 0.000 2.123 73 D HA -0.162 4.478 4.640 0.000 0.000 0.196 73 D C 1.627 177.897 176.300 -0.050 0.000 0.992 73 D CA 1.237 55.180 54.000 -0.095 0.000 0.833 73 D CB 0.197 40.946 40.800 -0.086 0.000 0.954 73 D HN 0.033 nan 8.370 nan 0.000 0.455 74 K N -0.004 120.378 120.400 -0.031 0.000 2.280 74 K HA -0.030 4.290 4.320 0.000 0.000 0.202 74 K C 1.825 178.443 176.600 0.030 0.000 1.047 74 K CA 0.890 57.177 56.287 -0.001 0.000 0.942 74 K CB -0.309 32.195 32.500 0.006 0.000 0.739 74 K HN 0.235 nan 8.250 nan 0.000 0.457 75 A N 0.473 123.317 122.820 0.040 0.000 2.072 75 A HA 0.194 4.514 4.320 0.000 0.000 0.216 75 A C 1.426 179.065 177.584 0.091 0.000 1.156 75 A CA 1.345 53.438 52.037 0.093 0.000 0.701 75 A CB -0.421 18.646 19.000 0.113 0.000 0.816 75 A HN 0.363 nan 8.150 nan 0.000 0.458 76 G N 0.273 109.084 108.800 0.018 0.000 2.622 76 G HA2 -0.336 3.624 3.960 0.000 0.000 0.307 76 G HA3 -0.336 3.624 3.960 0.000 0.000 0.307 76 G C -0.678 174.182 174.900 -0.066 0.000 1.226 76 G CA 0.501 45.588 45.100 -0.022 0.000 0.997 76 G HN 0.500 nan 8.290 nan 0.000 0.551 77 P HA 0.127 nan 4.420 nan 0.000 0.249 77 P C 0.136 177.274 177.300 -0.270 0.000 1.229 77 P CA 0.589 63.558 63.100 -0.219 0.000 0.788 77 P CB 0.003 31.535 31.700 -0.280 0.000 1.072 78 H N 1.478 120.551 119.070 0.005 0.000 3.216 78 H HA 0.166 4.722 4.556 -0.000 0.000 0.263 78 H C 1.240 176.587 175.328 0.031 0.000 1.601 78 H CA 0.110 56.166 56.048 0.013 0.000 1.509 78 H CB 0.249 30.017 29.762 0.010 0.000 1.759 78 H HN 0.193 nan 8.280 nan 0.000 0.533 79 K N 1.223 121.675 120.400 0.086 0.000 2.360 79 K HA -0.135 4.185 4.320 0.000 0.000 0.201 79 K C 1.756 178.428 176.600 0.121 0.000 1.046 79 K CA 0.969 57.308 56.287 0.087 0.000 0.940 79 K CB 0.362 32.893 32.500 0.052 0.000 0.748 79 K HN 0.555 nan 8.250 nan 0.000 0.465 80 E N 1.234 121.507 120.200 0.122 0.000 2.442 80 E HA -0.084 4.266 4.350 0.000 0.000 0.195 80 E C 1.671 178.354 176.600 0.138 0.000 1.030 80 E CA 0.543 57.010 56.400 0.111 0.000 0.869 80 E CB -0.199 29.544 29.700 0.073 0.000 0.857 80 E HN 0.341 nan 8.360 nan 0.000 0.505 81 I N 0.235 120.900 120.570 0.158 0.000 2.252 81 I HA -0.215 3.955 4.170 0.000 0.000 0.245 81 I C 2.581 178.845 176.117 0.245 0.000 1.102 81 I CA 1.336 62.743 61.300 0.178 0.000 1.385 81 I CB -0.471 37.619 38.000 0.150 0.000 1.064 81 I HN 0.039 nan 8.210 nan 0.000 0.414 82 Y N 2.681 123.035 120.300 0.091 0.000 2.184 82 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 82 Y C -0.534 175.401 175.900 0.058 0.000 1.129 82 Y CA 1.360 59.497 58.100 0.062 0.000 1.144 82 Y CB -1.233 37.248 38.460 0.035 0.000 0.995 82 Y HN 0.070 nan 8.280 nan 0.000 0.513 83 P HA -0.226 nan 4.420 nan 0.000 0.218 83 P C 1.067 178.329 177.300 -0.063 0.000 1.148 83 P CA 1.754 64.801 63.100 -0.088 0.000 0.822 83 P CB -0.417 31.300 31.700 0.029 0.000 0.784 84 Y N 0.360 120.620 120.300 -0.067 0.000 2.200 84 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 84 Y C 2.036 177.888 175.900 -0.079 0.000 1.137 84 Y CA 1.225 59.292 58.100 -0.054 0.000 1.163 84 Y CB -0.936 37.512 38.460 -0.020 0.000 0.988 84 Y HN -0.295 nan 8.280 nan 0.000 0.518 85 V N 0.397 120.208 119.914 -0.172 0.000 2.343 85 V HA -0.302 3.818 4.120 0.000 0.000 0.247 85 V C 2.355 178.250 176.094 -0.331 0.000 1.051 85 V CA 1.622 63.772 62.300 -0.251 0.000 1.036 85 V CB -0.666 31.129 31.823 -0.045 0.000 0.654 85 V HN 0.416 nan 8.190 nan 0.000 0.451 86 I N 0.182 120.514 120.570 -0.396 0.000 2.226 86 I HA -0.265 3.905 4.170 0.000 0.000 0.245 86 I C 2.572 178.531 176.117 -0.263 0.000 1.100 86 I CA 1.747 62.827 61.300 -0.366 0.000 1.374 86 I CB -1.313 36.406 38.000 -0.468 0.000 1.057 86 I HN 0.521 nan 8.210 nan 0.000 0.413 87 Q N 0.947 120.583 119.800 -0.273 0.000 2.030 87 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 87 Q C 1.826 177.672 176.000 -0.257 0.000 0.986 87 Q CA 1.854 57.519 55.803 -0.231 0.000 0.843 87 Q CB -0.021 28.590 28.738 -0.212 0.000 0.904 87 Q HN 0.389 nan 8.270 nan 0.000 0.420 88 E N 0.364 120.329 120.200 -0.392 0.000 2.268 88 E HA -0.098 4.252 4.350 0.000 0.000 0.195 88 E C 1.906 178.392 176.600 -0.189 0.000 0.995 88 E CA 0.730 56.941 56.400 -0.315 0.000 0.836 88 E CB 0.029 29.475 29.700 -0.425 0.000 0.763 88 E HN 0.488 nan 8.360 nan 0.000 0.491 89 L N -0.105 121.010 121.223 -0.180 0.000 2.585 89 L HA 0.130 4.470 4.340 0.000 0.000 0.226 89 L C 2.279 179.093 176.870 -0.093 0.000 1.113 89 L CA -0.119 54.649 54.840 -0.120 0.000 0.876 89 L CB 0.047 42.034 42.059 -0.119 0.000 1.072 89 L HN -0.034 nan 8.230 nan 0.000 0.468 90 R N 1.343 121.781 120.500 -0.103 0.000 2.103 90 R HA -0.154 4.186 4.340 0.000 0.000 0.242 90 R C -0.636 175.634 176.300 -0.049 0.000 1.142 90 R CA 1.877 57.931 56.100 -0.076 0.000 0.960 90 R CB -1.271 28.982 30.300 -0.079 0.000 0.858 90 R HN 0.191 nan 8.270 nan 0.000 0.439 91 P HA -0.101 nan 4.420 nan 0.000 0.215 91 P C 0.959 178.246 177.300 -0.021 0.000 1.157 91 P CA 1.717 64.800 63.100 -0.029 0.000 0.868 91 P CB -0.230 31.453 31.700 -0.027 0.000 0.788 92 T N 0.418 114.956 114.554 -0.026 0.000 2.759 92 T HA -0.094 4.256 4.350 0.000 0.000 0.269 92 T C 1.858 176.551 174.700 -0.011 0.000 1.042 92 T CA 1.101 63.191 62.100 -0.017 0.000 1.140 92 T CB -0.856 67.998 68.868 -0.023 0.000 0.864 92 T HN 0.057 nan 8.240 nan 0.000 0.455 93 L N 0.847 122.059 121.223 -0.019 0.000 2.017 93 L HA -0.121 4.219 4.340 0.000 0.000 0.208 93 L C 2.431 179.307 176.870 0.010 0.000 1.073 93 L CA 1.520 56.358 54.840 -0.004 0.000 0.745 93 L CB -0.794 41.255 42.059 -0.016 0.000 0.894 93 L HN 0.351 nan 8.230 nan 0.000 0.432 94 N N -0.290 118.409 118.700 -0.001 0.000 2.043 94 N HA -0.252 4.488 4.740 0.000 0.000 0.193 94 N C 1.862 177.377 175.510 0.007 0.000 1.037 94 N CA 1.241 54.293 53.050 0.002 0.000 0.851 94 N CB -0.099 38.384 38.487 -0.006 0.000 1.027 94 N HN 0.348 nan 8.380 nan 0.000 0.422 95 E N 0.969 121.172 120.200 0.004 0.000 2.085 95 E HA -0.165 4.184 4.350 0.000 0.000 0.194 95 E C 1.339 177.949 176.600 0.016 0.000 0.994 95 E CA 0.965 57.370 56.400 0.008 0.000 0.801 95 E CB 0.071 29.774 29.700 0.005 0.000 0.743 95 E HN 0.370 nan 8.360 nan 0.000 0.453 96 L N -0.905 120.333 121.223 0.025 0.000 2.607 96 L HA 0.278 4.618 4.340 0.000 0.000 0.228 96 L C 1.245 178.151 176.870 0.060 0.000 1.123 96 L CA 0.263 55.128 54.840 0.041 0.000 0.890 96 L CB 0.557 42.643 42.059 0.045 0.000 1.103 96 L HN 0.313 nan 8.230 nan 0.000 0.468 97 G N 1.341 110.171 108.800 0.051 0.000 2.160 97 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 97 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 97 G C 0.215 175.196 174.900 0.135 0.000 1.008 97 G CA -0.131 45.004 45.100 0.058 0.000 0.724 97 G HN 0.330 nan 8.290 nan 0.000 0.514 98 I N 1.676 122.337 120.570 0.152 0.000 2.452 98 I HA 0.234 4.404 4.170 0.000 0.000 0.287 98 I C 0.849 177.078 176.117 0.187 0.000 1.079 98 I CA -0.027 61.411 61.300 0.230 0.000 1.387 98 I CB 1.075 39.128 38.000 0.089 0.000 1.404 98 I HN 0.088 nan 8.210 nan 0.000 0.522 99 S N 4.045 119.920 115.700 0.292 0.000 2.610 99 S HA 0.350 4.820 4.470 0.000 0.000 0.273 99 S C 0.332 175.002 174.600 0.118 0.000 1.274 99 S CA -0.777 57.535 58.200 0.185 0.000 1.023 99 S CB 1.366 64.700 63.200 0.223 0.000 0.962 99 S HN 0.751 nan 8.310 nan 0.000 0.523 100 T N 0.152 114.755 114.554 0.081 0.000 2.874 100 T HA 0.355 4.705 4.350 0.000 0.000 0.281 100 T C -2.252 172.495 174.700 0.079 0.000 0.994 100 T CA -1.868 60.275 62.100 0.072 0.000 1.015 100 T CB 0.649 69.565 68.868 0.079 0.000 1.028 100 T HN 0.165 nan 8.240 nan 0.000 0.523 101 P HA -0.048 nan 4.420 nan 0.000 0.218 101 P C 1.134 178.468 177.300 0.056 0.000 1.148 101 P CA 0.941 64.069 63.100 0.047 0.000 0.822 101 P CB 0.075 31.785 31.700 0.015 0.000 0.784 102 E N -0.204 120.043 120.200 0.080 0.000 2.072 102 E HA -0.159 4.191 4.350 0.000 0.000 0.191 102 E C 1.897 178.530 176.600 0.055 0.000 0.985 102 E CA 1.065 57.505 56.400 0.067 0.000 0.801 102 E CB -0.767 28.988 29.700 0.092 0.000 0.750 102 E HN 0.381 nan 8.360 nan 0.000 0.452 103 E N 0.058 120.294 120.200 0.061 0.000 2.153 103 E HA -0.123 4.227 4.350 0.000 0.000 0.194 103 E C 1.484 178.117 176.600 0.055 0.000 0.988 103 E CA 0.691 57.123 56.400 0.053 0.000 0.811 103 E CB -0.033 29.701 29.700 0.056 0.000 0.746 103 E HN 0.242 nan 8.360 nan 0.000 0.466 104 L N -0.816 120.447 121.223 0.066 0.000 2.591 104 L HA 0.167 4.507 4.340 0.000 0.000 0.228 104 L C 1.406 178.304 176.870 0.047 0.000 1.133 104 L CA 0.298 55.179 54.840 0.068 0.000 0.880 104 L CB 0.060 42.179 42.059 0.099 0.000 1.033 104 L HN 0.286 nan 8.230 nan 0.000 0.450 105 G N 0.438 109.260 108.800 0.038 0.000 2.148 105 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 105 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 105 G C 0.718 175.630 174.900 0.020 0.000 0.981 105 G CA 0.317 45.433 45.100 0.026 0.000 0.670 105 G HN 0.352 nan 8.290 nan 0.000 0.528 106 L N 0.962 122.198 121.223 0.021 0.000 2.599 106 L HA 0.173 4.513 4.340 0.000 0.000 0.230 106 L C 2.056 178.923 176.870 -0.006 0.000 1.141 106 L CA 0.906 55.751 54.840 0.009 0.000 0.877 106 L CB -0.025 42.040 42.059 0.010 0.000 1.009 106 L HN 0.431 nan 8.230 nan 0.000 0.447 107 D N 0.438 120.836 120.400 -0.004 0.000 2.339 107 D HA -0.060 4.580 4.640 0.000 0.000 0.217 107 D C 0.583 176.874 176.300 -0.015 0.000 1.050 107 D CA -0.013 53.975 54.000 -0.018 0.000 0.856 107 D CB 0.200 40.993 40.800 -0.011 0.000 0.922 107 D HN 0.298 nan 8.370 nan 0.000 0.518 108 K N 1.178 121.573 120.400 -0.007 0.000 2.292 108 K HA 0.411 4.731 4.320 0.000 0.000 0.257 108 K C 0.238 176.833 176.600 -0.008 0.000 0.940 108 K CA -0.887 55.396 56.287 -0.006 0.000 0.811 108 K CB 2.776 35.277 32.500 0.000 0.000 1.120 108 K HN -0.080 nan 8.250 nan 0.000 0.428 109 V N 0.000 119.908 119.914 -0.011 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 109 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556