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 3iqc_1_B DATA FIRST_RESID 20 DATA SEQUENCE PAKLIEMLYE GILRFSSQAK RCIENEDIEK KIYYINRVTD IFTELLNILD DATA SEQUENCE YEKGGEVAVY LTGLYTHQIK VLTQANVEND ASKIDLVLNV ARGLLEAWRE DATA SEQUENCE I 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.388 177.300 0.146 0.000 1.155 20 P CA 0.000 63.145 63.100 0.075 0.000 0.800 20 P CB 0.000 31.744 31.700 0.074 0.000 0.726 21 A N 1.085 124.016 122.820 0.185 0.000 1.975 21 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 21 A C 2.034 179.849 177.584 0.384 0.000 1.170 21 A CA 1.700 53.968 52.037 0.385 0.000 0.656 21 A CB -0.286 18.794 19.000 0.135 0.000 0.821 21 A HN 0.299 nan 8.150 nan 0.000 0.449 22 K N -0.537 119.971 120.400 0.180 0.000 2.147 22 K HA -0.122 4.198 4.320 -0.001 0.000 0.205 22 K C 1.788 178.424 176.600 0.059 0.000 1.049 22 K CA 1.188 57.546 56.287 0.119 0.000 0.936 22 K CB -0.359 32.178 32.500 0.062 0.000 0.722 22 K HN 0.376 nan 8.250 nan 0.000 0.446 23 L N 1.618 122.861 121.223 0.033 0.000 1.989 23 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 23 L C 1.966 178.742 176.870 -0.155 0.000 1.071 23 L CA 1.631 56.443 54.840 -0.047 0.000 0.749 23 L CB -0.327 41.707 42.059 -0.041 0.000 0.890 23 L HN 0.103 nan 8.230 nan 0.000 0.431 24 I N -0.549 119.894 120.570 -0.212 0.000 2.163 24 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 24 I C 2.552 178.251 176.117 -0.698 0.000 1.085 24 I CA 1.670 62.582 61.300 -0.646 0.000 1.347 24 I CB -0.429 36.930 38.000 -1.068 0.000 1.044 24 I HN 0.440 nan 8.210 nan 0.000 0.408 25 E N 0.828 120.899 120.200 -0.216 0.000 2.070 25 E HA -0.279 4.070 4.350 -0.001 0.000 0.197 25 E C 2.369 178.930 176.600 -0.066 0.000 1.004 25 E CA 1.568 57.973 56.400 0.009 0.000 0.805 25 E CB -0.000 29.823 29.700 0.205 0.000 0.744 25 E HN 0.339 nan 8.360 nan 0.000 0.451 26 M N 0.219 119.768 119.600 -0.086 0.000 2.149 26 M HA -0.175 4.305 4.480 -0.001 0.000 0.261 26 M C 2.431 178.648 176.300 -0.138 0.000 1.064 26 M CA 1.152 56.399 55.300 -0.088 0.000 1.102 26 M CB -0.557 32.003 32.600 -0.067 0.000 1.369 26 M HN 0.257 nan 8.290 nan 0.000 0.408 27 L N -1.441 119.642 121.223 -0.233 0.000 2.056 27 L HA -0.232 4.107 4.340 -0.001 0.000 0.207 27 L C 2.483 179.216 176.870 -0.228 0.000 1.078 27 L CA 1.173 55.847 54.840 -0.276 0.000 0.749 27 L CB -0.947 40.867 42.059 -0.408 0.000 0.901 27 L HN 0.159 nan 8.230 nan 0.000 0.433 28 Y N 0.517 120.675 120.300 -0.237 0.000 2.224 28 Y HA -0.216 4.333 4.550 -0.001 0.000 0.289 28 Y C 2.583 178.384 175.900 -0.165 0.000 1.146 28 Y CA 0.760 58.735 58.100 -0.209 0.000 1.182 28 Y CB -0.734 37.633 38.460 -0.155 0.000 0.983 28 Y HN 0.269 nan 8.280 nan 0.000 0.524 29 E N -0.726 119.475 120.200 0.001 0.000 2.106 29 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 29 E C 2.536 179.028 176.600 -0.180 0.000 0.984 29 E CA 0.761 57.120 56.400 -0.068 0.000 0.806 29 E CB -0.429 29.232 29.700 -0.065 0.000 0.750 29 E HN 0.530 nan 8.360 nan 0.000 0.458 30 G N 1.563 110.236 108.800 -0.210 0.000 2.421 30 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.216 30 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.216 30 G C 1.605 176.354 174.900 -0.252 0.000 1.171 30 G CA 0.607 45.495 45.100 -0.353 0.000 0.775 30 G HN 0.114 nan 8.290 nan 0.000 0.543 31 I N 0.275 120.767 120.570 -0.130 0.000 2.163 31 I HA -0.167 4.003 4.170 -0.001 0.000 0.243 31 I C 2.749 178.835 176.117 -0.052 0.000 1.085 31 I CA 0.725 61.971 61.300 -0.090 0.000 1.347 31 I CB -0.205 37.647 38.000 -0.248 0.000 1.044 31 I HN 0.121 nan 8.210 nan 0.000 0.408 32 L N 0.043 121.213 121.223 -0.088 0.000 2.079 32 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 32 L C 2.782 179.598 176.870 -0.089 0.000 1.081 32 L CA 1.433 56.235 54.840 -0.063 0.000 0.752 32 L CB -0.383 41.641 42.059 -0.058 0.000 0.896 32 L HN 0.227 nan 8.230 nan 0.000 0.433 33 R N -0.964 119.423 120.500 -0.189 0.000 2.075 33 R HA -0.079 4.261 4.340 -0.001 0.000 0.220 33 R C 2.314 178.509 176.300 -0.174 0.000 1.118 33 R CA 0.973 56.925 56.100 -0.247 0.000 0.986 33 R CB -0.086 29.945 30.300 -0.449 0.000 0.884 33 R HN 0.127 nan 8.270 nan 0.000 0.439 34 F N 0.659 120.586 119.950 -0.039 0.000 2.259 34 F HA 0.005 4.532 4.527 -0.001 0.000 0.298 34 F C 2.508 178.276 175.800 -0.054 0.000 1.088 34 F CA 0.797 58.785 58.000 -0.021 0.000 1.358 34 F CB -0.501 38.543 39.000 0.074 0.000 1.040 34 F HN -0.012 nan 8.300 nan 0.000 0.505 35 S N -0.882 114.904 115.700 0.143 0.000 2.357 35 S HA -0.176 4.294 4.470 -0.001 0.000 0.221 35 S C 2.357 176.969 174.600 0.021 0.000 1.031 35 S CA 1.313 59.567 58.200 0.089 0.000 0.982 35 S CB -0.566 62.683 63.200 0.082 0.000 0.853 35 S HN 0.344 nan 8.310 nan 0.000 0.458 36 S N 1.011 116.700 115.700 -0.019 0.000 2.383 36 S HA -0.166 4.303 4.470 -0.001 0.000 0.229 36 S C 1.976 176.520 174.600 -0.093 0.000 1.030 36 S CA 1.340 59.512 58.200 -0.048 0.000 1.002 36 S CB -0.286 62.878 63.200 -0.060 0.000 0.829 36 S HN 0.503 nan 8.310 nan 0.000 0.467 37 Q N 0.162 119.858 119.800 -0.173 0.000 2.046 37 Q HA 0.040 4.379 4.340 -0.001 0.000 0.200 37 Q C 2.575 178.400 176.000 -0.291 0.000 0.975 37 Q CA 1.325 56.901 55.803 -0.379 0.000 0.836 37 Q CB -0.398 27.839 28.738 -0.835 0.000 0.896 37 Q HN 0.666 nan 8.270 nan 0.000 0.428 38 A N 1.551 124.296 122.820 -0.125 0.000 1.940 38 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 38 A C 1.983 179.590 177.584 0.037 0.000 1.176 38 A CA 1.707 53.782 52.037 0.064 0.000 0.631 38 A CB -0.488 18.589 19.000 0.128 0.000 0.814 38 A HN 0.223 nan 8.150 nan 0.000 0.446 39 K N -0.812 119.592 120.400 0.008 0.000 1.987 39 K HA -0.267 4.053 4.320 -0.001 0.000 0.216 39 K C 2.327 178.931 176.600 0.006 0.000 1.051 39 K CA 1.972 58.264 56.287 0.009 0.000 0.942 39 K CB -0.218 32.281 32.500 -0.001 0.000 0.722 39 K HN 0.280 nan 8.250 nan 0.000 0.444 40 R N 0.685 121.176 120.500 -0.016 0.000 2.117 40 R HA -0.131 4.209 4.340 -0.001 0.000 0.243 40 R C 2.118 178.428 176.300 0.017 0.000 1.143 40 R CA 1.949 58.044 56.100 -0.009 0.000 0.968 40 R CB -0.910 29.372 30.300 -0.031 0.000 0.863 40 R HN 0.390 nan 8.270 nan 0.000 0.444 41 C N -0.495 118.828 119.300 0.038 0.000 2.432 41 C HA 0.081 4.541 4.460 -0.001 0.000 0.280 41 C C 2.418 177.446 174.990 0.063 0.000 1.353 41 C CA 0.265 59.330 59.018 0.079 0.000 1.766 41 C CB -0.877 26.958 27.740 0.158 0.000 1.924 41 C HN 0.498 nan 8.230 nan 0.000 0.509 42 I N 0.783 121.383 120.570 0.050 0.000 2.286 42 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 42 I C 2.466 178.600 176.117 0.029 0.000 1.104 42 I CA 1.403 62.727 61.300 0.039 0.000 1.397 42 I CB -0.491 37.530 38.000 0.034 0.000 1.072 42 I HN 0.366 nan 8.210 nan 0.000 0.417 43 E N 1.061 121.275 120.200 0.024 0.000 2.085 43 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 43 E C 1.393 178.005 176.600 0.019 0.000 0.994 43 E CA 1.165 57.575 56.400 0.018 0.000 0.801 43 E CB -0.054 29.653 29.700 0.012 0.000 0.743 43 E HN 0.459 nan 8.360 nan 0.000 0.453 44 N N 0.891 119.606 118.700 0.024 0.000 2.398 44 N HA -0.025 4.714 4.740 -0.001 0.000 0.188 44 N C -0.705 174.820 175.510 0.026 0.000 1.122 44 N CA 0.279 53.343 53.050 0.024 0.000 0.866 44 N CB 0.413 38.916 38.487 0.027 0.000 0.970 44 N HN 0.150 nan 8.380 nan 0.000 0.462 45 E N 1.358 121.576 120.200 0.029 0.000 2.197 45 E HA -0.163 4.187 4.350 -0.001 0.000 0.184 45 E C -1.278 175.341 176.600 0.033 0.000 1.439 45 E CA 0.484 56.901 56.400 0.029 0.000 0.688 45 E CB -0.939 28.774 29.700 0.021 0.000 1.090 45 E HN 0.283 nan 8.360 nan 0.000 0.341 46 D N 1.347 121.774 120.400 0.046 0.000 2.427 46 D HA 0.106 4.745 4.640 -0.001 0.000 0.226 46 D C 1.145 177.480 176.300 0.058 0.000 1.076 46 D CA -0.476 53.554 54.000 0.050 0.000 0.849 46 D CB 1.010 41.847 40.800 0.063 0.000 1.052 46 D HN 0.053 nan 8.370 nan 0.000 0.515 47 I N 1.605 122.200 120.570 0.042 0.000 2.296 47 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 47 I C 1.922 178.065 176.117 0.044 0.000 1.087 47 I CA 0.974 62.299 61.300 0.041 0.000 1.393 47 I CB -0.735 37.281 38.000 0.026 0.000 1.093 47 I HN 0.208 nan 8.210 nan 0.000 0.421 48 E N 1.361 121.580 120.200 0.031 0.000 2.085 48 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 48 E C 2.152 178.773 176.600 0.034 0.000 0.994 48 E CA 1.339 57.753 56.400 0.022 0.000 0.801 48 E CB -0.304 29.398 29.700 0.003 0.000 0.743 48 E HN 0.402 nan 8.360 nan 0.000 0.453 49 K N 0.484 120.912 120.400 0.048 0.000 2.097 49 K HA -0.106 4.214 4.320 -0.001 0.000 0.205 49 K C 2.123 178.835 176.600 0.187 0.000 1.050 49 K CA 1.069 57.396 56.287 0.067 0.000 0.938 49 K CB -0.052 32.525 32.500 0.128 0.000 0.718 49 K HN -0.006 nan 8.250 nan 0.000 0.442 50 K N 1.414 121.925 120.400 0.186 0.000 2.026 50 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 50 K C 2.014 178.693 176.600 0.132 0.000 1.048 50 K CA 1.333 57.737 56.287 0.195 0.000 0.929 50 K CB -0.122 32.450 32.500 0.120 0.000 0.713 50 K HN 0.004 nan 8.250 nan 0.000 0.439 51 I N 0.555 121.170 120.570 0.075 0.000 2.118 51 I HA -0.334 3.835 4.170 -0.001 0.000 0.241 51 I C 2.365 178.476 176.117 -0.010 0.000 1.070 51 I CA 1.647 62.965 61.300 0.030 0.000 1.327 51 I CB -0.547 37.465 38.000 0.020 0.000 1.034 51 I HN 0.255 nan 8.210 nan 0.000 0.405 52 Y N 1.037 121.264 120.300 -0.121 0.000 1.977 52 Y HA -0.420 4.129 4.550 -0.001 0.000 0.264 52 Y C 2.545 178.291 175.900 -0.256 0.000 1.167 52 Y CA 2.063 60.014 58.100 -0.249 0.000 1.102 52 Y CB -0.866 37.345 38.460 -0.416 0.000 0.948 52 Y HN 0.077 nan 8.280 nan 0.000 0.489 53 Y N -0.094 120.199 120.300 -0.012 0.000 2.181 53 Y HA -0.245 4.304 4.550 -0.001 0.000 0.288 53 Y C 2.612 178.403 175.900 -0.182 0.000 1.146 53 Y CA 1.707 59.727 58.100 -0.132 0.000 1.164 53 Y CB -0.707 37.822 38.460 0.114 0.000 0.982 53 Y HN 0.196 nan 8.280 nan 0.000 0.515 54 I N -0.044 120.568 120.570 0.069 0.000 2.226 54 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 54 I C 1.701 177.783 176.117 -0.058 0.000 1.100 54 I CA 1.327 62.645 61.300 0.031 0.000 1.374 54 I CB -0.434 37.591 38.000 0.041 0.000 1.057 54 I HN 0.267 nan 8.210 nan 0.000 0.413 55 N N 0.734 119.347 118.700 -0.146 0.000 2.272 55 N HA -0.176 4.563 4.740 -0.001 0.000 0.185 55 N C 1.874 177.236 175.510 -0.247 0.000 1.014 55 N CA 1.002 53.942 53.050 -0.182 0.000 0.870 55 N CB -0.310 38.046 38.487 -0.218 0.000 0.975 55 N HN 0.192 nan 8.380 nan 0.000 0.433 56 R N 0.409 120.669 120.500 -0.400 0.000 2.093 56 R HA 0.106 4.446 4.340 -0.001 0.000 0.224 56 R C 2.071 178.228 176.300 -0.238 0.000 1.101 56 R CA 0.338 56.125 56.100 -0.522 0.000 0.979 56 R CB -0.883 28.757 30.300 -1.100 0.000 0.877 56 R HN 0.101 nan 8.270 nan 0.000 0.441 57 V N 0.025 119.889 119.914 -0.084 0.000 2.379 57 V HA -0.171 3.949 4.120 -0.001 0.000 0.245 57 V C 2.084 178.242 176.094 0.106 0.000 1.044 57 V CA 2.086 64.420 62.300 0.057 0.000 1.036 57 V CB -0.780 31.139 31.823 0.160 0.000 0.664 57 V HN 0.283 nan 8.190 nan 0.000 0.453 58 T N -0.085 114.532 114.554 0.106 0.000 2.720 58 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 58 T C 1.654 176.399 174.700 0.075 0.000 1.037 58 T CA 1.856 64.037 62.100 0.136 0.000 1.144 58 T CB -0.425 68.469 68.868 0.043 0.000 0.864 58 T HN 0.444 nan 8.240 nan 0.000 0.444 59 D N 0.490 120.879 120.400 -0.019 0.000 2.218 59 D HA 0.017 4.657 4.640 -0.001 0.000 0.204 59 D C 1.911 178.182 176.300 -0.047 0.000 0.976 59 D CA 0.567 54.540 54.000 -0.044 0.000 0.853 59 D CB -0.202 40.540 40.800 -0.097 0.000 0.939 59 D HN 0.399 nan 8.370 nan 0.000 0.481 60 I N -0.555 119.969 120.570 -0.077 0.000 2.296 60 I HA -0.185 3.984 4.170 -0.001 0.000 0.242 60 I C 1.744 177.730 176.117 -0.218 0.000 1.087 60 I CA 0.453 61.648 61.300 -0.175 0.000 1.393 60 I CB -0.119 37.728 38.000 -0.254 0.000 1.093 60 I HN -0.120 nan 8.210 nan 0.000 0.421 61 F N 1.045 120.904 119.950 -0.152 0.000 2.250 61 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 61 F C 2.610 178.320 175.800 -0.149 0.000 1.077 61 F CA 1.426 59.281 58.000 -0.242 0.000 1.348 61 F CB -1.213 37.696 39.000 -0.152 0.000 1.040 61 F HN 0.037 nan 8.300 nan 0.000 0.509 62 T N -0.972 113.642 114.554 0.100 0.000 2.770 62 T HA -0.199 4.151 4.350 -0.001 0.000 0.263 62 T C 1.842 176.556 174.700 0.024 0.000 1.039 62 T CA 1.408 63.547 62.100 0.064 0.000 1.142 62 T CB -0.286 68.607 68.868 0.042 0.000 0.868 62 T HN 0.307 nan 8.240 nan 0.000 0.435 63 E N 0.862 121.049 120.200 -0.022 0.000 2.065 63 E HA -0.166 4.184 4.350 -0.001 0.000 0.201 63 E C 2.141 178.703 176.600 -0.064 0.000 1.016 63 E CA 1.230 57.599 56.400 -0.051 0.000 0.818 63 E CB -0.349 29.299 29.700 -0.087 0.000 0.749 63 E HN 0.382 nan 8.360 nan 0.000 0.453 64 L N 0.301 121.447 121.223 -0.129 0.000 1.990 64 L HA -0.272 4.067 4.340 -0.001 0.000 0.213 64 L C 2.729 179.628 176.870 0.048 0.000 1.072 64 L CA 1.342 56.090 54.840 -0.154 0.000 0.755 64 L CB -0.531 41.239 42.059 -0.482 0.000 0.889 64 L HN 0.320 nan 8.230 nan 0.000 0.432 65 L N -0.202 121.101 121.223 0.134 0.000 2.081 65 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 65 L C 2.137 179.083 176.870 0.127 0.000 1.080 65 L CA 1.148 56.118 54.840 0.217 0.000 0.754 65 L CB -0.584 41.601 42.059 0.211 0.000 0.893 65 L HN 0.397 nan 8.230 nan 0.000 0.433 66 N N 0.273 119.019 118.700 0.075 0.000 2.520 66 N HA -0.083 4.656 4.740 -0.001 0.000 0.185 66 N C 1.324 176.856 175.510 0.037 0.000 1.068 66 N CA 1.007 54.091 53.050 0.056 0.000 0.911 66 N CB -0.061 38.445 38.487 0.033 0.000 0.961 66 N HN 0.572 nan 8.380 nan 0.000 0.446 67 I N -3.064 117.517 120.570 0.018 0.000 3.936 67 I HA 0.294 4.464 4.170 -0.001 0.000 0.330 67 I C -0.415 175.688 176.117 -0.023 0.000 1.509 67 I CA -0.324 60.973 61.300 -0.005 0.000 1.126 67 I CB 0.008 37.991 38.000 -0.028 0.000 1.115 67 I HN -0.223 nan 8.210 nan 0.000 0.424 68 L N 1.916 123.111 121.223 -0.046 0.000 2.371 68 L HA 0.318 4.658 4.340 -0.001 0.000 0.272 68 L C -0.194 176.540 176.870 -0.226 0.000 1.124 68 L CA 0.039 54.781 54.840 -0.163 0.000 0.816 68 L CB 0.646 42.529 42.059 -0.294 0.000 1.129 68 L HN 0.163 nan 8.230 nan 0.000 0.448 69 D N 1.432 121.710 120.400 -0.204 0.000 2.329 69 D HA 0.128 4.768 4.640 -0.001 0.000 0.232 69 D C 0.148 176.323 176.300 -0.209 0.000 1.088 69 D CA -0.141 53.780 54.000 -0.133 0.000 0.835 69 D CB 0.958 41.739 40.800 -0.032 0.000 1.078 69 D HN 0.255 nan 8.370 nan 0.000 0.495 70 Y N 1.696 122.021 120.300 0.041 0.000 2.544 70 Y HA 0.045 4.595 4.550 -0.000 0.000 0.286 70 Y C 1.933 177.853 175.900 0.033 0.000 1.141 70 Y CA 0.409 58.530 58.100 0.036 0.000 1.299 70 Y CB 0.433 38.910 38.460 0.029 0.000 1.030 70 Y HN 0.466 nan 8.280 nan 0.000 0.543 71 E N 0.016 120.303 120.200 0.144 0.000 2.045 71 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 71 E C 1.639 178.280 176.600 0.070 0.000 0.968 71 E CA 0.814 57.275 56.400 0.101 0.000 0.813 71 E CB -0.118 29.630 29.700 0.080 0.000 0.780 71 E HN 0.267 nan 8.360 nan 0.000 0.455 72 K N 0.639 121.069 120.400 0.050 0.000 2.137 72 K HA 0.020 4.340 4.320 -0.001 0.000 0.202 72 K C 1.926 178.549 176.600 0.038 0.000 1.052 72 K CA 0.941 57.252 56.287 0.040 0.000 0.961 72 K CB -0.080 32.441 32.500 0.035 0.000 0.741 72 K HN 0.148 nan 8.250 nan 0.000 0.452 73 G N 0.054 108.869 108.800 0.025 0.000 2.920 73 G HA2 0.079 4.039 3.960 -0.001 0.000 0.208 73 G HA3 0.079 4.039 3.960 -0.001 0.000 0.208 73 G C 1.014 175.940 174.900 0.044 0.000 1.159 73 G CA 0.354 45.467 45.100 0.022 0.000 0.784 73 G HN 0.380 nan 8.290 nan 0.000 0.535 74 G N 1.323 110.163 108.800 0.066 0.000 2.738 74 G HA2 -0.508 3.451 3.960 -0.001 0.000 0.391 74 G HA3 -0.508 3.451 3.960 -0.001 0.000 0.391 74 G C 1.308 176.268 174.900 0.100 0.000 1.049 74 G CA 1.345 46.496 45.100 0.085 0.000 0.855 74 G HN 0.562 nan 8.290 nan 0.000 0.757 75 E N -0.555 119.690 120.200 0.076 0.000 2.106 75 E HA 0.001 4.350 4.350 -0.001 0.000 0.192 75 E C 2.668 179.328 176.600 0.099 0.000 0.984 75 E CA 1.509 57.958 56.400 0.081 0.000 0.806 75 E CB -0.171 29.560 29.700 0.052 0.000 0.750 75 E HN 0.312 nan 8.360 nan 0.000 0.458 76 V N 0.843 120.802 119.914 0.075 0.000 2.591 76 V HA -0.096 4.023 4.120 -0.001 0.000 0.249 76 V C 2.341 178.496 176.094 0.101 0.000 1.053 76 V CA 1.316 63.668 62.300 0.088 0.000 1.068 76 V CB -0.164 31.684 31.823 0.042 0.000 0.689 76 V HN 0.473 nan 8.190 nan 0.000 0.462 77 A N 0.039 122.885 122.820 0.045 0.000 1.883 77 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 77 A C 2.369 179.986 177.584 0.054 0.000 1.186 77 A CA 2.332 54.337 52.037 -0.054 0.000 0.624 77 A CB -0.760 18.134 19.000 -0.176 0.000 0.822 77 A HN 0.331 nan 8.150 nan 0.000 0.444 78 V N -1.347 118.679 119.914 0.188 0.000 2.255 78 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 78 V C 2.381 178.544 176.094 0.115 0.000 1.051 78 V CA 2.282 64.713 62.300 0.218 0.000 1.018 78 V CB -1.212 30.715 31.823 0.173 0.000 0.641 78 V HN 0.715 nan 8.190 nan 0.000 0.445 79 Y N 0.272 120.570 120.300 -0.002 0.000 2.181 79 Y HA -0.270 4.279 4.550 -0.001 0.000 0.284 79 Y C 2.185 178.012 175.900 -0.120 0.000 1.179 79 Y CA 1.803 59.877 58.100 -0.044 0.000 1.179 79 Y CB -0.176 38.263 38.460 -0.035 0.000 0.973 79 Y HN 0.161 nan 8.280 nan 0.000 0.519 80 L N -1.246 119.908 121.223 -0.114 0.000 2.131 80 L HA -0.166 4.174 4.340 -0.001 0.000 0.206 80 L C 2.324 178.840 176.870 -0.591 0.000 1.087 80 L CA 1.403 55.955 54.840 -0.479 0.000 0.767 80 L CB -0.797 40.989 42.059 -0.456 0.000 0.917 80 L HN 0.182 nan 8.230 nan 0.000 0.441 81 T N -0.123 114.297 114.554 -0.223 0.000 2.635 81 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 81 T C 1.848 176.486 174.700 -0.104 0.000 1.040 81 T CA 1.595 63.666 62.100 -0.049 0.000 1.156 81 T CB -0.786 68.166 68.868 0.141 0.000 0.863 81 T HN 0.549 nan 8.240 nan 0.000 0.430 82 G N 0.846 109.546 108.800 -0.166 0.000 2.450 82 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.220 82 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.220 82 G C 1.507 176.271 174.900 -0.227 0.000 1.130 82 G CA 0.692 45.673 45.100 -0.198 0.000 0.760 82 G HN 0.384 nan 8.290 nan 0.000 0.557 83 L N -0.851 120.151 121.223 -0.368 0.000 2.068 83 L HA 0.185 4.525 4.340 -0.001 0.000 0.204 83 L C 2.580 179.407 176.870 -0.073 0.000 1.076 83 L CA 1.164 55.839 54.840 -0.275 0.000 0.753 83 L CB -0.509 41.322 42.059 -0.380 0.000 0.910 83 L HN 0.245 nan 8.230 nan 0.000 0.439 84 Y N -0.235 120.009 120.300 -0.093 0.000 2.200 84 Y HA -0.142 4.407 4.550 -0.001 0.000 0.290 84 Y C 2.846 178.624 175.900 -0.203 0.000 1.137 84 Y CA 1.275 59.284 58.100 -0.152 0.000 1.163 84 Y CB -1.996 36.508 38.460 0.073 0.000 0.988 84 Y HN 0.376 nan 8.280 nan 0.000 0.518 85 T N -2.425 112.161 114.554 0.053 0.000 2.821 85 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 85 T C 1.802 176.502 174.700 -0.000 0.000 1.046 85 T CA 1.787 63.898 62.100 0.018 0.000 1.139 85 T CB -0.764 68.120 68.868 0.027 0.000 0.871 85 T HN 0.336 nan 8.240 nan 0.000 0.454 86 H N 1.465 120.461 119.070 -0.123 0.000 2.352 86 H HA 0.008 4.564 4.556 -0.001 0.000 0.299 86 H C 2.394 177.618 175.328 -0.173 0.000 1.097 86 H CA 1.836 57.805 56.048 -0.131 0.000 1.311 86 H CB -0.533 29.149 29.762 -0.133 0.000 1.377 86 H HN 0.227 nan 8.280 nan 0.000 0.504 87 Q N 0.126 119.733 119.800 -0.323 0.000 2.170 87 Q HA -0.044 4.295 4.340 -0.001 0.000 0.203 87 Q C 2.646 178.357 176.000 -0.481 0.000 0.976 87 Q CA 1.353 56.826 55.803 -0.550 0.000 0.858 87 Q CB -0.341 27.812 28.738 -0.974 0.000 0.907 87 Q HN 0.600 nan 8.270 nan 0.000 0.433 88 I N -0.098 120.245 120.570 -0.377 0.000 2.353 88 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 88 I C 2.321 178.372 176.117 -0.110 0.000 1.119 88 I CA 1.001 62.191 61.300 -0.185 0.000 1.417 88 I CB -0.242 37.700 38.000 -0.097 0.000 1.078 88 I HN 0.152 nan 8.210 nan 0.000 0.421 89 K N 1.169 121.510 120.400 -0.099 0.000 2.025 89 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 89 K C 2.184 178.737 176.600 -0.078 0.000 1.049 89 K CA 1.310 57.567 56.287 -0.049 0.000 0.933 89 K CB -0.005 32.505 32.500 0.017 0.000 0.714 89 K HN 0.064 nan 8.250 nan 0.000 0.438 90 V N 2.080 121.893 119.914 -0.167 0.000 2.282 90 V HA -0.291 3.828 4.120 -0.001 0.000 0.249 90 V C 2.416 178.448 176.094 -0.102 0.000 1.057 90 V CA 1.731 63.925 62.300 -0.177 0.000 1.032 90 V CB -0.358 31.277 31.823 -0.312 0.000 0.645 90 V HN 0.333 nan 8.190 nan 0.000 0.447 91 L N -0.539 120.624 121.223 -0.099 0.000 1.989 91 L HA -0.221 4.119 4.340 -0.001 0.000 0.211 91 L C 2.662 179.522 176.870 -0.017 0.000 1.071 91 L CA 2.290 57.110 54.840 -0.034 0.000 0.749 91 L CB -1.036 41.018 42.059 -0.008 0.000 0.890 91 L HN 0.348 nan 8.230 nan 0.000 0.431 92 T N -1.046 113.494 114.554 -0.024 0.000 2.721 92 T HA -0.321 4.029 4.350 -0.001 0.000 0.268 92 T C 1.850 176.544 174.700 -0.009 0.000 1.038 92 T CA 1.643 63.735 62.100 -0.013 0.000 1.145 92 T CB -0.235 68.624 68.868 -0.014 0.000 0.858 92 T HN 0.378 nan 8.240 nan 0.000 0.459 93 Q N 0.232 120.022 119.800 -0.016 0.000 2.016 93 Q HA 0.062 4.401 4.340 -0.001 0.000 0.200 93 Q C 2.806 178.803 176.000 -0.004 0.000 0.978 93 Q CA 1.308 57.105 55.803 -0.010 0.000 0.833 93 Q CB -0.347 28.383 28.738 -0.014 0.000 0.895 93 Q HN 0.566 nan 8.270 nan 0.000 0.427 94 A N 1.467 124.283 122.820 -0.007 0.000 1.917 94 A HA -0.290 4.029 4.320 -0.001 0.000 0.219 94 A C 1.888 179.480 177.584 0.013 0.000 1.182 94 A CA 1.908 53.947 52.037 0.003 0.000 0.633 94 A CB -0.838 18.165 19.000 0.004 0.000 0.819 94 A HN 0.360 nan 8.150 nan 0.000 0.448 95 N N 0.234 118.942 118.700 0.014 0.000 2.039 95 N HA -0.131 4.608 4.740 -0.001 0.000 0.193 95 N C 1.624 177.143 175.510 0.015 0.000 1.044 95 N CA 2.117 55.178 53.050 0.019 0.000 0.847 95 N CB -0.626 37.870 38.487 0.015 0.000 1.030 95 N HN 0.172 nan 8.380 nan 0.000 0.422 96 V N 1.327 121.246 119.914 0.008 0.000 2.358 96 V HA -0.130 3.990 4.120 -0.001 0.000 0.246 96 V C 1.837 177.936 176.094 0.008 0.000 1.047 96 V CA 2.126 64.430 62.300 0.007 0.000 1.035 96 V CB -0.557 31.268 31.823 0.003 0.000 0.658 96 V HN 0.634 nan 8.190 nan 0.000 0.452 97 E N -0.925 119.280 120.200 0.008 0.000 2.501 97 E HA 0.013 4.363 4.350 -0.001 0.000 0.200 97 E C -0.018 176.589 176.600 0.010 0.000 1.016 97 E CA -0.161 56.244 56.400 0.008 0.000 0.921 97 E CB -0.172 29.531 29.700 0.006 0.000 1.034 97 E HN 0.518 nan 8.360 nan 0.000 0.468 98 N N 2.032 120.740 118.700 0.014 0.000 2.725 98 N HA -0.149 4.590 4.740 -0.001 0.000 0.251 98 N C -1.271 174.248 175.510 0.015 0.000 1.031 98 N CA 1.459 54.519 53.050 0.017 0.000 0.720 98 N CB -0.986 37.512 38.487 0.017 0.000 0.930 98 N HN 0.470 nan 8.380 nan 0.000 0.543 99 D N -0.534 119.874 120.400 0.013 0.000 2.381 99 D HA 0.570 5.209 4.640 -0.001 0.000 0.235 99 D C 0.812 177.119 176.300 0.012 0.000 1.068 99 D CA -0.095 53.911 54.000 0.011 0.000 0.832 99 D CB 1.307 42.111 40.800 0.007 0.000 1.101 99 D HN 0.189 nan 8.370 nan 0.000 0.515 100 A N 2.790 125.618 122.820 0.012 0.000 1.935 100 A HA -0.079 4.240 4.320 -0.001 0.000 0.214 100 A C 2.051 179.641 177.584 0.010 0.000 1.178 100 A CA 1.361 53.406 52.037 0.013 0.000 0.640 100 A CB -0.562 18.446 19.000 0.013 0.000 0.825 100 A HN 0.619 nan 8.150 nan 0.000 0.447 101 S N 0.162 115.867 115.700 0.008 0.000 2.423 101 S HA -0.261 4.208 4.470 -0.001 0.000 0.238 101 S C 1.814 176.416 174.600 0.004 0.000 1.028 101 S CA 1.850 60.054 58.200 0.006 0.000 1.000 101 S CB -0.381 62.823 63.200 0.006 0.000 0.797 101 S HN 0.596 nan 8.310 nan 0.000 0.487 102 K N 0.554 120.955 120.400 0.002 0.000 2.044 102 K HA 0.216 4.535 4.320 -0.001 0.000 0.204 102 K C 2.112 178.710 176.600 -0.003 0.000 1.049 102 K CA 1.321 57.604 56.287 -0.006 0.000 0.945 102 K CB -0.334 32.159 32.500 -0.012 0.000 0.724 102 K HN 0.393 nan 8.250 nan 0.000 0.440 103 I N 1.729 122.305 120.570 0.009 0.000 2.264 103 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 103 I C 1.726 177.856 176.117 0.021 0.000 1.111 103 I CA 1.189 62.502 61.300 0.022 0.000 1.382 103 I CB -0.239 37.778 38.000 0.029 0.000 1.060 103 I HN 0.205 nan 8.210 nan 0.000 0.418 104 D N 0.753 121.162 120.400 0.014 0.000 2.104 104 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 104 D C 2.345 178.653 176.300 0.014 0.000 0.994 104 D CA 1.332 55.340 54.000 0.013 0.000 0.830 104 D CB -0.309 40.497 40.800 0.010 0.000 0.959 104 D HN 0.315 nan 8.370 nan 0.000 0.452 105 L N 0.610 121.837 121.223 0.007 0.000 2.043 105 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 105 L C 2.594 179.470 176.870 0.010 0.000 1.075 105 L CA 0.812 55.654 54.840 0.004 0.000 0.752 105 L CB -0.483 41.568 42.059 -0.012 0.000 0.891 105 L HN -0.024 nan 8.230 nan 0.000 0.432 106 V N -0.737 119.186 119.914 0.015 0.000 2.283 106 V HA -0.263 3.857 4.120 -0.001 0.000 0.243 106 V C 2.423 178.566 176.094 0.081 0.000 1.039 106 V CA 1.111 63.445 62.300 0.057 0.000 1.016 106 V CB -0.449 31.422 31.823 0.080 0.000 0.650 106 V HN 0.201 nan 8.190 nan 0.000 0.449 107 L N 1.040 122.298 121.223 0.058 0.000 2.030 107 L HA -0.277 4.063 4.340 -0.001 0.000 0.222 107 L C 2.223 179.111 176.870 0.029 0.000 1.082 107 L CA 2.214 57.077 54.840 0.038 0.000 0.785 107 L CB -1.419 40.653 42.059 0.022 0.000 0.895 107 L HN 0.406 nan 8.230 nan 0.000 0.439 108 N N -1.419 117.297 118.700 0.027 0.000 2.381 108 N HA -0.096 4.644 4.740 -0.001 0.000 0.182 108 N C 1.834 177.362 175.510 0.029 0.000 1.025 108 N CA 0.954 54.018 53.050 0.023 0.000 0.888 108 N CB -0.264 38.236 38.487 0.022 0.000 0.965 108 N HN 0.203 nan 8.380 nan 0.000 0.438 109 V N 0.953 120.894 119.914 0.045 0.000 2.239 109 V HA -0.107 4.012 4.120 -0.001 0.000 0.242 109 V C 2.346 178.461 176.094 0.034 0.000 1.038 109 V CA 1.725 64.061 62.300 0.061 0.000 1.002 109 V CB -1.074 30.803 31.823 0.092 0.000 0.641 109 V HN 0.278 nan 8.190 nan 0.000 0.449 110 A N -0.101 122.745 122.820 0.044 0.000 1.917 110 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 110 A C 2.326 179.855 177.584 -0.091 0.000 1.182 110 A CA 2.267 54.273 52.037 -0.052 0.000 0.633 110 A CB -0.622 18.373 19.000 -0.009 0.000 0.819 110 A HN 0.506 nan 8.150 nan 0.000 0.448 111 R N -1.219 119.263 120.500 -0.030 0.000 2.115 111 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 111 R C 2.456 178.740 176.300 -0.027 0.000 1.133 111 R CA 1.571 57.659 56.100 -0.020 0.000 0.935 111 R CB -0.924 29.375 30.300 -0.002 0.000 0.853 111 R HN 0.554 nan 8.270 nan 0.000 0.433 112 G N 0.866 109.656 108.800 -0.017 0.000 2.440 112 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.218 112 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.218 112 G C 1.455 176.332 174.900 -0.038 0.000 1.154 112 G CA 0.657 45.752 45.100 -0.009 0.000 0.767 112 G HN 0.146 nan 8.290 nan 0.000 0.552 113 L N -0.543 120.608 121.223 -0.120 0.000 2.056 113 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 113 L C 2.674 179.390 176.870 -0.256 0.000 1.078 113 L CA 0.543 55.230 54.840 -0.257 0.000 0.749 113 L CB -0.416 41.293 42.059 -0.584 0.000 0.901 113 L HN 0.233 nan 8.230 nan 0.000 0.433 114 L N -0.056 121.025 121.223 -0.236 0.000 2.109 114 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 114 L C 2.443 179.390 176.870 0.128 0.000 1.086 114 L CA 1.587 56.437 54.840 0.015 0.000 0.760 114 L CB -0.497 41.589 42.059 0.045 0.000 0.910 114 L HN 0.247 nan 8.230 nan 0.000 0.437 115 E N -0.393 119.842 120.200 0.058 0.000 2.051 115 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 115 E C 2.100 178.749 176.600 0.081 0.000 0.991 115 E CA 1.143 57.580 56.400 0.062 0.000 0.799 115 E CB -0.147 29.571 29.700 0.030 0.000 0.748 115 E HN 0.593 nan 8.360 nan 0.000 0.449 116 A N 1.974 124.846 122.820 0.086 0.000 1.892 116 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 116 A C 2.076 179.774 177.584 0.190 0.000 1.188 116 A CA 1.493 53.597 52.037 0.113 0.000 0.631 116 A CB -1.467 17.600 19.000 0.112 0.000 0.822 116 A HN 0.719 nan 8.150 nan 0.000 0.447 117 W N 0.466 121.807 121.300 0.068 0.000 2.332 117 W HA -0.245 4.415 4.660 -0.001 0.000 0.321 117 W C 2.559 179.126 176.519 0.081 0.000 1.219 117 W CA 2.060 59.482 57.345 0.128 0.000 1.277 117 W CB -0.309 29.324 29.460 0.287 0.000 1.161 117 W HN 0.347 nan 8.180 nan 0.000 0.476 118 R N 0.013 120.606 120.500 0.156 0.000 2.096 118 R HA -0.265 4.075 4.340 -0.001 0.000 0.240 118 R C 2.057 178.335 176.300 -0.035 0.000 1.139 118 R CA 2.250 58.368 56.100 0.031 0.000 0.952 118 R CB -0.860 29.488 30.300 0.080 0.000 0.854 118 R HN 0.075 nan 8.270 nan 0.000 0.436 119 E N 0.789 120.988 120.200 -0.003 0.000 2.086 119 E HA -0.158 4.192 4.350 -0.001 0.000 0.200 119 E C 0.438 177.000 176.600 -0.064 0.000 1.012 119 E CA 1.292 57.678 56.400 -0.022 0.000 0.812 119 E CB -0.116 29.584 29.700 0.000 0.000 0.743 119 E HN 0.205 nan 8.360 nan 0.000 0.453 120 I N 0.000 120.507 120.570 -0.105 0.000 2.984 120 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 120 I CA 0.000 61.199 61.300 -0.168 0.000 1.566 120 I CB 0.000 37.867 38.000 -0.222 0.000 1.214 120 I HN 0.000 nan 8.210 nan 0.000 0.494