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 1hl6_1_C DATA FIRST_RESID 12 DATA SEQUENCE EFEVDEDGDQ GIVRLKEKAK HRKGRGFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXPGPQRSVE GWILFVTSIH EEAQEDEIQE KFCDYGEIKN IHLNLXXXXX DATA SEQUENCE FSKGYALVEY ETHKQALAAK EALNGAEIMG QTIQVDWCFV K 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.557 176.600 -0.071 0.000 1.382 12 E CA 0.000 56.289 56.400 -0.185 0.000 0.976 12 E CB 0.000 29.643 29.700 -0.095 0.000 0.812 13 F N 1.807 121.751 119.950 -0.010 0.000 2.538 13 F HA 0.118 4.645 4.527 0.000 0.000 0.371 13 F C 1.314 177.109 175.800 -0.009 0.000 1.087 13 F CA -0.322 57.672 58.000 -0.010 0.000 1.250 13 F CB 0.619 39.614 39.000 -0.008 0.000 1.110 13 F HN 0.143 nan 8.300 nan 0.000 0.570 14 E N 2.325 122.641 120.200 0.194 0.000 2.437 14 E HA 0.008 4.358 4.350 -0.000 0.000 0.263 14 E C -0.116 176.534 176.600 0.084 0.000 1.030 14 E CA -0.114 56.343 56.400 0.096 0.000 0.934 14 E CB 0.737 30.472 29.700 0.059 0.000 0.943 14 E HN 0.233 nan 8.360 nan 0.000 0.444 15 V N 2.317 122.264 119.914 0.055 0.000 2.740 15 V HA -0.061 4.059 4.120 -0.000 0.000 0.303 15 V C 0.621 176.730 176.094 0.025 0.000 1.054 15 V CA 0.452 62.777 62.300 0.042 0.000 1.106 15 V CB 0.551 32.391 31.823 0.029 0.000 0.957 15 V HN 0.610 nan 8.190 nan 0.000 0.486 16 D N 1.771 122.182 120.400 0.017 0.000 2.735 16 D HA 0.214 4.854 4.640 -0.000 0.000 0.291 16 D C 1.040 177.340 176.300 -0.000 0.000 1.205 16 D CA -0.333 53.668 54.000 0.001 0.000 0.777 16 D CB 0.629 41.420 40.800 -0.015 0.000 1.234 16 D HN 0.492 nan 8.370 nan 0.000 0.520 17 E N 0.796 120.998 120.200 0.004 0.000 2.049 17 E HA -0.242 4.108 4.350 -0.000 0.000 0.198 17 E C 1.275 177.874 176.600 -0.001 0.000 1.007 17 E CA 1.901 58.303 56.400 0.003 0.000 0.809 17 E CB -0.078 29.625 29.700 0.004 0.000 0.749 17 E HN 0.723 nan 8.360 nan 0.000 0.450 18 D N -0.261 120.138 120.400 -0.002 0.000 2.144 18 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 18 D C 2.051 178.346 176.300 -0.008 0.000 0.978 18 D CA 1.331 55.329 54.000 -0.004 0.000 0.833 18 D CB -0.749 40.048 40.800 -0.004 0.000 0.961 18 D HN 0.198 nan 8.370 nan 0.000 0.470 19 G N 0.387 109.179 108.800 -0.012 0.000 2.421 19 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 19 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 19 G C 1.407 176.296 174.900 -0.019 0.000 1.171 19 G CA 0.943 46.031 45.100 -0.020 0.000 0.775 19 G HN 0.155 nan 8.290 nan 0.000 0.543 20 D N -0.018 120.372 120.400 -0.015 0.000 2.144 20 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 20 D C 2.475 178.772 176.300 -0.006 0.000 0.984 20 D CA 1.198 55.192 54.000 -0.011 0.000 0.834 20 D CB -0.106 40.692 40.800 -0.004 0.000 0.955 20 D HN 0.279 nan 8.370 nan 0.000 0.465 21 Q N 0.864 120.662 119.800 -0.004 0.000 2.119 21 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 21 Q C 2.086 178.085 176.000 -0.001 0.000 0.972 21 Q CA 1.786 57.589 55.803 -0.001 0.000 0.847 21 Q CB -0.773 27.965 28.738 -0.000 0.000 0.903 21 Q HN 0.264 nan 8.270 nan 0.000 0.433 22 G N 0.417 109.214 108.800 -0.005 0.000 2.440 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 22 G C 1.438 176.336 174.900 -0.003 0.000 1.154 22 G CA 0.993 46.090 45.100 -0.005 0.000 0.767 22 G HN 0.423 nan 8.290 nan 0.000 0.552 23 I N 1.095 121.662 120.570 -0.006 0.000 2.202 23 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 23 I C 2.969 179.089 176.117 0.006 0.000 1.091 23 I CA 1.231 62.529 61.300 -0.003 0.000 1.368 23 I CB -0.324 37.669 38.000 -0.011 0.000 1.058 23 I HN 0.188 nan 8.210 nan 0.000 0.410 24 V N -0.737 119.181 119.914 0.006 0.000 2.594 24 V HA -0.217 3.903 4.120 -0.000 0.000 0.253 24 V C 2.408 178.512 176.094 0.016 0.000 1.069 24 V CA 1.378 63.686 62.300 0.014 0.000 1.082 24 V CB -0.912 30.917 31.823 0.011 0.000 0.680 24 V HN 0.332 nan 8.190 nan 0.000 0.469 25 R N -0.095 120.412 120.500 0.011 0.000 2.061 25 R HA 0.029 4.369 4.340 -0.000 0.000 0.230 25 R C 2.359 178.666 176.300 0.013 0.000 1.140 25 R CA 1.656 57.761 56.100 0.010 0.000 0.940 25 R CB -0.809 29.494 30.300 0.005 0.000 0.839 25 R HN 0.474 nan 8.270 nan 0.000 0.429 26 L N 1.983 123.213 121.223 0.012 0.000 2.021 26 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 26 L C 1.926 178.813 176.870 0.028 0.000 1.074 26 L CA 1.908 56.758 54.840 0.016 0.000 0.760 26 L CB -0.256 41.811 42.059 0.013 0.000 0.889 26 L HN 0.067 nan 8.230 nan 0.000 0.433 27 K N -0.945 119.477 120.400 0.037 0.000 2.026 27 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 27 K C 1.942 178.577 176.600 0.059 0.000 1.048 27 K CA 1.454 57.780 56.287 0.065 0.000 0.929 27 K CB -0.202 32.344 32.500 0.077 0.000 0.713 27 K HN 0.338 nan 8.250 nan 0.000 0.439 28 E N 1.028 121.251 120.200 0.039 0.000 2.204 28 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 28 E C 1.276 177.880 176.600 0.005 0.000 0.989 28 E CA 1.009 57.423 56.400 0.024 0.000 0.824 28 E CB 0.024 29.735 29.700 0.018 0.000 0.756 28 E HN 0.279 nan 8.360 nan 0.000 0.477 29 K N 0.710 121.114 120.400 0.006 0.000 2.551 29 K HA 0.156 4.476 4.320 -0.000 0.000 0.192 29 K C 0.372 176.965 176.600 -0.011 0.000 1.027 29 K CA -0.026 56.258 56.287 -0.005 0.000 1.059 29 K CB 0.346 32.846 32.500 -0.000 0.000 0.831 29 K HN -0.066 nan 8.250 nan 0.000 0.508 30 A N 1.237 124.053 122.820 -0.007 0.000 2.289 30 A HA 0.178 4.498 4.320 -0.000 0.000 0.298 30 A C 0.761 178.303 177.584 -0.071 0.000 1.208 30 A CA -0.426 51.602 52.037 -0.014 0.000 0.845 30 A CB 0.900 19.916 19.000 0.026 0.000 1.125 30 A HN 0.002 nan 8.150 nan 0.000 0.517 31 K N 0.907 121.229 120.400 -0.130 0.000 2.243 31 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 31 K C 0.177 176.557 176.600 -0.366 0.000 1.051 31 K CA 1.204 57.328 56.287 -0.272 0.000 0.970 31 K CB 0.029 32.301 32.500 -0.380 0.000 0.755 31 K HN 0.822 nan 8.250 nan 0.000 0.465 32 H N 0.762 119.796 119.070 -0.059 0.000 2.459 32 H HA 0.425 4.981 4.556 -0.000 0.000 0.332 32 H C -0.576 174.683 175.328 -0.115 0.000 1.094 32 H CA -0.552 55.450 56.048 -0.077 0.000 1.224 32 H CB 1.279 31.015 29.762 -0.042 0.000 1.449 32 H HN 0.022 nan 8.280 nan 0.000 0.484 33 R N 1.995 122.435 120.500 -0.100 0.000 2.584 33 R HA 0.504 4.844 4.340 -0.000 0.000 0.276 33 R C -0.955 175.182 176.300 -0.272 0.000 1.046 33 R CA -1.010 54.891 56.100 -0.331 0.000 0.906 33 R CB 2.671 32.396 30.300 -0.958 0.000 1.215 33 R HN 0.648 nan 8.270 nan 0.000 0.449 34 K N 0.387 120.766 120.400 -0.036 0.000 2.568 34 K HA 0.799 5.119 4.320 -0.000 0.000 0.273 34 K C -0.905 175.871 176.600 0.293 0.000 0.951 34 K CA -0.905 55.436 56.287 0.090 0.000 0.854 34 K CB 2.418 34.949 32.500 0.052 0.000 1.424 34 K HN 0.817 nan 8.250 nan 0.000 0.427 35 G N 1.236 110.183 108.800 0.245 0.000 2.402 35 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.666 35 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.666 35 G C -0.431 174.582 174.900 0.188 0.000 1.402 35 G CA -0.816 44.403 45.100 0.198 0.000 0.920 35 G HN 0.556 nan 8.290 nan 0.000 0.651 36 R N 0.382 120.937 120.500 0.093 0.000 2.303 36 R HA 0.009 4.349 4.340 -0.000 0.000 0.225 36 R C 2.750 179.068 176.300 0.029 0.000 1.114 36 R CA 2.154 58.292 56.100 0.064 0.000 1.007 36 R CB -0.308 30.011 30.300 0.032 0.000 0.861 36 R HN 0.849 nan 8.270 nan 0.000 0.471 37 G N 0.042 108.825 108.800 -0.029 0.000 2.440 37 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 37 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 37 G C 0.354 175.099 174.900 -0.257 0.000 1.154 37 G CA 0.568 45.546 45.100 -0.203 0.000 0.767 37 G HN 0.135 nan 8.290 nan 0.000 0.552 65 G N 1.553 110.369 108.800 0.027 0.000 3.434 65 G HA2 0.307 4.266 3.960 -0.000 0.000 0.686 65 G HA3 0.307 4.266 3.960 -0.000 0.000 0.686 65 G C -2.671 172.181 174.900 -0.080 0.000 1.099 65 G CA -0.059 45.025 45.100 -0.028 0.000 0.931 65 G HN 0.740 nan 8.290 nan 0.000 0.520 66 P HA 0.367 nan 4.420 nan 0.000 0.269 66 P C -0.198 177.082 177.300 -0.034 0.000 1.215 66 P CA 0.037 62.933 63.100 -0.341 0.000 0.780 66 P CB 0.902 32.038 31.700 -0.940 0.000 0.898 67 Q N 1.468 121.287 119.800 0.032 0.000 2.321 67 Q HA 0.333 4.673 4.340 -0.000 0.000 0.270 67 Q C -0.814 175.054 176.000 -0.221 0.000 1.032 67 Q CA -0.678 55.099 55.803 -0.043 0.000 0.784 67 Q CB 1.187 29.929 28.738 0.006 0.000 1.264 67 Q HN 0.205 nan 8.270 nan 0.000 0.448 68 R N 2.197 122.327 120.500 -0.618 0.000 2.490 68 R HA 0.484 4.824 4.340 -0.000 0.000 0.280 68 R C -0.698 175.239 176.300 -0.605 0.000 1.077 68 R CA 0.059 55.492 56.100 -1.112 0.000 1.065 68 R CB 0.666 30.044 30.300 -1.536 0.000 1.003 68 R HN 0.747 nan 8.270 nan 0.000 0.470 69 S N 2.225 117.613 115.700 -0.521 0.000 2.578 69 S HA 0.071 4.541 4.470 -0.000 0.000 0.283 69 S C 1.681 176.105 174.600 -0.294 0.000 1.195 69 S CA -0.463 57.519 58.200 -0.363 0.000 1.050 69 S CB 1.777 64.824 63.200 -0.254 0.000 1.012 69 S HN 0.618 nan 8.310 nan 0.000 0.511 70 V N 0.949 120.727 119.914 -0.227 0.000 2.285 70 V HA -0.281 3.839 4.120 -0.000 0.000 0.260 70 V C 0.767 176.787 176.094 -0.124 0.000 1.089 70 V CA 2.055 64.260 62.300 -0.159 0.000 1.082 70 V CB -0.785 30.968 31.823 -0.117 0.000 0.681 70 V HN 0.939 nan 8.190 nan 0.000 0.452 71 E N 0.618 120.757 120.200 -0.102 0.000 2.869 71 E HA 0.559 4.909 4.350 -0.000 0.000 0.207 71 E C 0.435 177.021 176.600 -0.024 0.000 0.986 71 E CA 0.388 56.758 56.400 -0.049 0.000 1.131 71 E CB 0.730 30.418 29.700 -0.021 0.000 1.098 71 E HN 0.911 nan 8.360 nan 0.000 0.459 72 G N 0.630 109.377 108.800 -0.088 0.000 2.356 72 G HA2 0.094 4.054 3.960 -0.000 0.000 0.288 72 G HA3 0.094 4.054 3.960 -0.000 0.000 0.288 72 G C -2.157 172.673 174.900 -0.116 0.000 1.302 72 G CA -1.195 43.909 45.100 0.006 0.000 0.887 72 G HN 0.081 nan 8.290 nan 0.000 0.521 73 W N 0.210 121.634 121.300 0.206 0.000 2.417 73 W HA 0.744 5.404 4.660 -0.000 0.000 0.315 73 W C 0.126 176.858 176.519 0.355 0.000 1.045 73 W CA -0.668 56.852 57.345 0.292 0.000 1.221 73 W CB 1.439 31.127 29.460 0.380 0.000 1.309 73 W HN 0.353 nan 8.180 nan 0.000 0.453 74 I N 4.529 125.425 120.570 0.544 0.000 2.359 74 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 74 I C -0.147 176.286 176.117 0.526 0.000 0.987 74 I CA -0.889 60.687 61.300 0.461 0.000 1.225 74 I CB 0.863 39.106 38.000 0.406 0.000 1.366 74 I HN 0.146 nan 8.210 nan 0.000 0.466 75 L N 5.400 126.845 121.223 0.370 0.000 2.331 75 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 75 L C -0.860 176.160 176.870 0.250 0.000 1.022 75 L CA -0.647 54.359 54.840 0.276 0.000 0.812 75 L CB 1.766 43.933 42.059 0.179 0.000 1.257 75 L HN 0.420 nan 8.230 nan 0.000 0.435 76 F N 2.737 122.717 119.950 0.050 0.000 2.388 76 F HA 0.497 5.024 4.527 -0.000 0.000 0.358 76 F C -0.394 175.422 175.800 0.026 0.000 1.122 76 F CA -0.662 57.350 58.000 0.019 0.000 1.056 76 F CB 1.212 40.193 39.000 -0.032 0.000 1.155 76 F HN -0.020 nan 8.300 nan 0.000 0.461 77 V N 5.527 125.231 119.914 -0.349 0.000 2.394 77 V HA 0.506 4.626 4.120 -0.000 0.000 0.282 77 V C 0.107 175.977 176.094 -0.374 0.000 1.031 77 V CA -0.367 61.786 62.300 -0.245 0.000 0.881 77 V CB 1.277 32.995 31.823 -0.175 0.000 0.982 77 V HN 0.872 nan 8.190 nan 0.000 0.451 78 T N 0.323 114.758 114.554 -0.198 0.000 2.910 78 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 78 T C 0.409 175.081 174.700 -0.046 0.000 1.050 78 T CA -0.128 61.894 62.100 -0.130 0.000 1.011 78 T CB 1.599 70.443 68.868 -0.041 0.000 1.195 78 T HN 1.162 nan 8.240 nan 0.000 0.540 79 S N -0.313 115.374 115.700 -0.022 0.000 3.698 79 S HA -0.139 4.331 4.470 -0.000 0.000 0.338 79 S C 0.026 174.615 174.600 -0.019 0.000 1.089 79 S CA 0.053 58.242 58.200 -0.017 0.000 0.991 79 S CB -2.155 61.041 63.200 -0.008 0.000 0.909 79 S HN 0.651 nan 8.310 nan 0.000 0.485 80 I N 2.023 122.576 120.570 -0.028 0.000 2.474 80 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 80 I C 1.053 177.169 176.117 -0.002 0.000 1.048 80 I CA -0.686 60.608 61.300 -0.009 0.000 1.383 80 I CB 0.575 38.552 38.000 -0.039 0.000 1.412 80 I HN 0.416 nan 8.210 nan 0.000 0.531 81 H N 5.366 124.407 119.070 -0.047 0.000 3.064 81 H HA -0.094 4.462 4.556 -0.000 0.000 0.329 81 H C 1.336 176.612 175.328 -0.086 0.000 1.020 81 H CA 0.463 56.472 56.048 -0.065 0.000 1.402 81 H CB 0.810 30.541 29.762 -0.051 0.000 1.379 81 H HN 0.680 nan 8.280 nan 0.000 0.594 82 E N 2.898 122.965 120.200 -0.222 0.000 2.333 82 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 82 E C 0.463 177.059 176.600 -0.007 0.000 1.007 82 E CA 1.458 57.754 56.400 -0.174 0.000 0.845 82 E CB 0.058 29.495 29.700 -0.439 0.000 0.766 82 E HN 0.767 nan 8.360 nan 0.000 0.507 83 E N 0.671 121.028 120.200 0.262 0.000 2.451 83 E HA 0.262 4.612 4.350 -0.000 0.000 0.194 83 E C -0.398 176.288 176.600 0.143 0.000 1.027 83 E CA -0.257 56.283 56.400 0.234 0.000 0.914 83 E CB 0.944 30.752 29.700 0.179 0.000 1.054 83 E HN 0.289 nan 8.360 nan 0.000 0.461 84 A N 1.510 124.403 122.820 0.122 0.000 2.366 84 A HA 0.231 4.551 4.320 -0.000 0.000 0.272 84 A C 0.075 177.682 177.584 0.039 0.000 1.135 84 A CA -0.268 51.801 52.037 0.054 0.000 0.804 84 A CB 0.472 19.502 19.000 0.050 0.000 1.064 84 A HN 0.077 nan 8.150 nan 0.000 0.499 85 Q N 0.611 120.424 119.800 0.021 0.000 2.241 85 Q HA 0.195 4.535 4.340 -0.000 0.000 0.262 85 Q C 0.499 176.495 176.000 -0.008 0.000 1.014 85 Q CA -0.692 55.116 55.803 0.008 0.000 0.885 85 Q CB 1.658 30.402 28.738 0.011 0.000 1.311 85 Q HN 0.949 nan 8.270 nan 0.000 0.461 86 E N 0.954 121.142 120.200 -0.020 0.000 2.233 86 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 86 E C 0.620 177.215 176.600 -0.009 0.000 1.004 86 E CA 1.278 57.661 56.400 -0.027 0.000 0.819 86 E CB 0.286 29.968 29.700 -0.030 0.000 0.738 86 E HN 0.552 nan 8.360 nan 0.000 0.478 87 D N 0.445 120.846 120.400 0.001 0.000 2.123 87 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 87 D C 1.630 177.946 176.300 0.027 0.000 0.992 87 D CA 1.161 55.169 54.000 0.013 0.000 0.833 87 D CB 0.006 40.813 40.800 0.010 0.000 0.954 87 D HN 0.220 nan 8.370 nan 0.000 0.455 88 E N -0.197 120.018 120.200 0.025 0.000 2.150 88 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 88 E C 2.089 178.738 176.600 0.082 0.000 0.985 88 E CA 0.346 56.772 56.400 0.043 0.000 0.814 88 E CB 0.046 29.763 29.700 0.028 0.000 0.752 88 E HN 0.308 nan 8.360 nan 0.000 0.466 89 I N 0.516 121.118 120.570 0.053 0.000 2.202 89 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 89 I C 2.388 178.583 176.117 0.130 0.000 1.091 89 I CA 1.227 62.562 61.300 0.058 0.000 1.368 89 I CB -1.115 36.818 38.000 -0.112 0.000 1.058 89 I HN 0.162 nan 8.210 nan 0.000 0.410 90 Q N 1.330 121.170 119.800 0.067 0.000 2.050 90 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 90 Q C 2.114 178.207 176.000 0.156 0.000 0.980 90 Q CA 1.976 57.835 55.803 0.093 0.000 0.840 90 Q CB -0.130 28.636 28.738 0.047 0.000 0.898 90 Q HN 0.332 nan 8.270 nan 0.000 0.424 91 E N 0.519 120.793 120.200 0.124 0.000 2.086 91 E HA -0.216 4.133 4.350 -0.000 0.000 0.200 91 E C 1.297 177.988 176.600 0.153 0.000 1.012 91 E CA 1.673 58.141 56.400 0.113 0.000 0.812 91 E CB -0.106 29.641 29.700 0.079 0.000 0.743 91 E HN 0.281 nan 8.360 nan 0.000 0.453 92 K N -1.814 118.711 120.400 0.209 0.000 2.444 92 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 92 K C 0.468 177.171 176.600 0.172 0.000 1.024 92 K CA 0.106 56.499 56.287 0.178 0.000 1.077 92 K CB 0.158 32.733 32.500 0.126 0.000 0.833 92 K HN 0.132 nan 8.250 nan 0.000 0.517 93 F N -1.192 118.853 119.950 0.158 0.000 2.740 93 F HA -0.003 4.524 4.527 -0.000 0.000 0.304 93 F C 2.098 178.117 175.800 0.365 0.000 1.098 93 F CA -0.351 57.799 58.000 0.249 0.000 1.258 93 F CB -0.119 38.964 39.000 0.139 0.000 1.061 93 F HN 0.137 nan 8.300 nan 0.000 0.598 94 C N -0.538 118.995 119.300 0.388 0.000 2.413 94 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 94 C C 2.218 177.361 174.990 0.255 0.000 1.248 94 C CA 0.798 59.989 59.018 0.287 0.000 1.742 94 C CB -1.052 26.789 27.740 0.167 0.000 2.017 94 C HN 0.364 nan 8.230 nan 0.000 0.481 95 D N 0.100 120.603 120.400 0.172 0.000 2.354 95 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 95 D C 0.932 177.080 176.300 -0.254 0.000 0.970 95 D CA 1.400 55.354 54.000 -0.076 0.000 0.905 95 D CB -0.267 40.388 40.800 -0.241 0.000 0.903 95 D HN 0.752 nan 8.370 nan 0.000 0.508 96 Y N -0.348 119.992 120.300 0.066 0.000 2.555 96 Y HA 0.414 4.964 4.550 -0.000 0.000 0.259 96 Y C 1.423 177.275 175.900 -0.080 0.000 1.179 96 Y CA -0.165 57.898 58.100 -0.061 0.000 1.230 96 Y CB 0.975 39.315 38.460 -0.200 0.000 1.146 96 Y HN -0.115 nan 8.280 nan 0.000 0.526 97 G N -0.052 108.892 108.800 0.239 0.000 2.362 97 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.288 97 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.288 97 G C -1.663 173.468 174.900 0.385 0.000 1.305 97 G CA -1.182 44.082 45.100 0.274 0.000 0.910 97 G HN -0.040 nan 8.290 nan 0.000 0.518 98 E N 0.054 120.456 120.200 0.337 0.000 2.130 98 E HA 0.434 4.784 4.350 -0.000 0.000 0.284 98 E C 0.080 176.798 176.600 0.197 0.000 1.018 98 E CA -0.526 56.011 56.400 0.228 0.000 0.817 98 E CB 0.455 30.252 29.700 0.162 0.000 1.078 98 E HN 0.344 nan 8.360 nan 0.000 0.396 99 I N 5.924 126.541 120.570 0.077 0.000 2.347 99 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 99 I C 1.344 177.441 176.117 -0.033 0.000 1.090 99 I CA 0.130 61.369 61.300 -0.100 0.000 1.314 99 I CB 0.630 38.562 38.000 -0.114 0.000 1.423 99 I HN 0.502 nan 8.210 nan 0.000 0.503 100 K N 3.863 124.247 120.400 -0.028 0.000 2.243 100 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 100 K C 0.370 176.965 176.600 -0.008 0.000 1.051 100 K CA 0.699 56.991 56.287 0.009 0.000 0.970 100 K CB 0.169 32.692 32.500 0.038 0.000 0.755 100 K HN 0.568 nan 8.250 nan 0.000 0.465 101 N N -0.337 118.336 118.700 -0.044 0.000 2.636 101 N HA 0.321 5.061 4.740 -0.000 0.000 0.261 101 N C -1.743 173.729 175.510 -0.063 0.000 1.195 101 N CA -0.444 52.589 53.050 -0.029 0.000 0.902 101 N CB 2.057 40.521 38.487 -0.039 0.000 1.627 101 N HN -0.137 nan 8.380 nan 0.000 0.491 102 I N 1.779 122.353 120.570 0.005 0.000 2.534 102 I HA 0.196 4.366 4.170 -0.000 0.000 0.286 102 I C -0.873 175.331 176.117 0.145 0.000 1.094 102 I CA -0.424 60.865 61.300 -0.018 0.000 1.055 102 I CB 1.768 39.722 38.000 -0.076 0.000 1.225 102 I HN 0.343 nan 8.210 nan 0.000 0.435 103 H N 6.552 125.589 119.070 -0.055 0.000 2.623 103 H HA 0.330 4.886 4.556 -0.000 0.000 0.299 103 H C -0.856 174.415 175.328 -0.096 0.000 1.052 103 H CA -0.821 55.207 56.048 -0.034 0.000 1.231 103 H CB 2.250 32.038 29.762 0.043 0.000 1.389 103 H HN 0.291 nan 8.280 nan 0.000 0.469 104 L N 5.440 126.639 121.223 -0.041 0.000 2.426 104 L HA 0.234 4.574 4.340 -0.000 0.000 0.255 104 L C -0.488 176.273 176.870 -0.183 0.000 1.080 104 L CA -0.739 54.011 54.840 -0.151 0.000 0.960 104 L CB -0.065 41.921 42.059 -0.121 0.000 1.326 104 L HN 0.522 nan 8.230 nan 0.000 0.441 105 N N 4.014 122.560 118.700 -0.257 0.000 2.454 105 N HA 0.185 4.925 4.740 -0.000 0.000 0.260 105 N C -0.200 175.192 175.510 -0.198 0.000 1.218 105 N CA 0.231 53.157 53.050 -0.205 0.000 0.904 105 N CB 1.047 39.450 38.487 -0.139 0.000 1.065 105 N HN 0.517 nan 8.380 nan 0.000 0.462 113 S N 1.278 117.078 115.700 0.167 0.000 2.608 113 S HA 0.352 4.822 4.470 -0.000 0.000 0.261 113 S C 0.605 175.196 174.600 -0.015 0.000 1.314 113 S CA -0.594 57.613 58.200 0.012 0.000 0.992 113 S CB 1.288 64.465 63.200 -0.038 0.000 0.935 113 S HN 0.600 nan 8.310 nan 0.000 0.564 114 K N 0.139 120.469 120.400 -0.115 0.000 2.404 114 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 114 K C 1.372 177.948 176.600 -0.041 0.000 1.023 114 K CA 0.694 56.941 56.287 -0.067 0.000 1.094 114 K CB -0.333 32.128 32.500 -0.065 0.000 0.841 114 K HN 1.106 nan 8.250 nan 0.000 0.523 115 G N 0.977 109.715 108.800 -0.103 0.000 2.213 115 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.236 115 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.236 115 G C -0.086 174.784 174.900 -0.050 0.000 0.991 115 G CA 0.551 45.620 45.100 -0.052 0.000 0.629 115 G HN 0.381 nan 8.290 nan 0.000 0.517 116 Y N -0.969 119.251 120.300 -0.134 0.000 2.605 116 Y HA 0.896 5.445 4.550 -0.000 0.000 0.343 116 Y C -0.191 175.555 175.900 -0.257 0.000 1.036 116 Y CA -1.339 56.585 58.100 -0.294 0.000 1.065 116 Y CB 1.360 39.587 38.460 -0.388 0.000 1.288 116 Y HN 1.188 nan 8.280 nan 0.000 0.481 117 A N 2.200 124.898 122.820 -0.205 0.000 2.604 117 A HA 0.681 5.001 4.320 -0.000 0.000 0.295 117 A C -2.221 175.315 177.584 -0.080 0.000 1.067 117 A CA -0.975 50.976 52.037 -0.144 0.000 0.683 117 A CB 1.363 20.231 19.000 -0.220 0.000 1.281 117 A HN 0.794 nan 8.150 nan 0.000 0.407 118 L N 1.361 122.607 121.223 0.039 0.000 2.317 118 L HA 0.704 5.044 4.340 -0.000 0.000 0.281 118 L C -0.907 175.923 176.870 -0.067 0.000 1.024 118 L CA -0.934 53.945 54.840 0.065 0.000 0.810 118 L CB 1.533 43.661 42.059 0.116 0.000 1.240 118 L HN 0.463 nan 8.230 nan 0.000 0.427 119 V N 2.310 122.181 119.914 -0.072 0.000 2.577 119 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 119 V C -0.392 175.660 176.094 -0.069 0.000 1.042 119 V CA -0.639 61.550 62.300 -0.184 0.000 0.872 119 V CB 2.296 33.899 31.823 -0.368 0.000 0.998 119 V HN 0.753 nan 8.190 nan 0.000 0.423 120 E N 3.348 123.472 120.200 -0.127 0.000 2.165 120 E HA 0.534 4.884 4.350 -0.000 0.000 0.266 120 E C -1.741 174.821 176.600 -0.063 0.000 0.889 120 E CA -0.472 55.932 56.400 0.007 0.000 0.756 120 E CB 1.312 31.026 29.700 0.023 0.000 1.131 120 E HN 0.634 nan 8.360 nan 0.000 0.411 121 Y N 1.932 122.377 120.300 0.243 0.000 2.534 121 Y HA 0.105 4.655 4.550 -0.000 0.000 0.329 121 Y C 1.333 177.402 175.900 0.281 0.000 1.154 121 Y CA -0.564 57.679 58.100 0.238 0.000 1.192 121 Y CB 1.400 40.005 38.460 0.241 0.000 1.275 121 Y HN 0.634 nan 8.280 nan 0.000 0.491 122 E N 0.656 121.106 120.200 0.417 0.000 2.028 122 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 122 E C 0.285 177.149 176.600 0.440 0.000 0.988 122 E CA 1.591 58.191 56.400 0.333 0.000 0.799 122 E CB -0.248 29.594 29.700 0.236 0.000 0.755 122 E HN 0.650 nan 8.360 nan 0.000 0.447 123 T N -2.645 112.130 114.554 0.368 0.000 2.952 123 T HA 0.276 4.626 4.350 -0.000 0.000 0.286 123 T C 0.758 175.424 174.700 -0.056 0.000 1.024 123 T CA -0.050 62.213 62.100 0.273 0.000 1.029 123 T CB 1.071 70.021 68.868 0.136 0.000 1.094 123 T HN 0.289 nan 8.240 nan 0.000 0.515 124 H N 0.507 119.168 119.070 -0.682 0.000 2.457 124 H HA 0.095 4.651 4.556 -0.000 0.000 0.294 124 H C 2.086 177.161 175.328 -0.421 0.000 1.064 124 H CA 1.751 57.059 56.048 -1.233 0.000 1.330 124 H CB 0.140 28.983 29.762 -1.532 0.000 1.395 124 H HN 0.644 nan 8.280 nan 0.000 0.541 125 K N 0.450 120.711 120.400 -0.231 0.000 2.026 125 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 125 K C 2.049 178.530 176.600 -0.198 0.000 1.048 125 K CA 1.979 58.171 56.287 -0.158 0.000 0.929 125 K CB -0.022 32.452 32.500 -0.044 0.000 0.713 125 K HN 0.543 nan 8.250 nan 0.000 0.439 126 Q N -0.204 119.492 119.800 -0.173 0.000 2.124 126 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 126 Q C 2.120 177.803 176.000 -0.529 0.000 0.977 126 Q CA 1.383 57.021 55.803 -0.276 0.000 0.850 126 Q CB -0.154 28.465 28.738 -0.198 0.000 0.901 126 Q HN 0.389 nan 8.270 nan 0.000 0.429 127 A N 1.067 123.667 122.820 -0.367 0.000 1.877 127 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 127 A C 2.056 179.414 177.584 -0.377 0.000 1.186 127 A CA 1.150 53.029 52.037 -0.262 0.000 0.620 127 A CB -0.608 18.554 19.000 0.269 0.000 0.822 127 A HN 0.338 nan 8.150 nan 0.000 0.443 128 L N -0.397 120.640 121.223 -0.309 0.000 2.191 128 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 128 L C 2.505 179.227 176.870 -0.247 0.000 1.103 128 L CA 1.889 56.563 54.840 -0.278 0.000 0.769 128 L CB -0.536 41.401 42.059 -0.203 0.000 0.908 128 L HN 0.339 nan 8.230 nan 0.000 0.438 129 A N -1.250 121.435 122.820 -0.225 0.000 2.067 129 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 129 A C 2.328 179.783 177.584 -0.214 0.000 1.156 129 A CA 1.113 53.083 52.037 -0.112 0.000 0.683 129 A CB -0.620 18.380 19.000 0.000 0.000 0.808 129 A HN 0.488 nan 8.150 nan 0.000 0.455 130 A N -0.063 122.488 122.820 -0.449 0.000 1.911 130 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 130 A C 2.047 179.294 177.584 -0.560 0.000 1.189 130 A CA 1.412 52.972 52.037 -0.795 0.000 0.639 130 A CB -0.329 18.362 19.000 -0.513 0.000 0.839 130 A HN 0.448 nan 8.150 nan 0.000 0.449 131 K N 0.037 120.188 120.400 -0.414 0.000 2.147 131 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 131 K C 1.675 178.097 176.600 -0.297 0.000 1.049 131 K CA 1.702 57.763 56.287 -0.377 0.000 0.936 131 K CB -0.107 32.048 32.500 -0.575 0.000 0.722 131 K HN 0.604 nan 8.250 nan 0.000 0.446 132 E N -0.674 119.366 120.200 -0.266 0.000 2.122 132 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 132 E C 1.745 178.242 176.600 -0.171 0.000 0.977 132 E CA 0.690 56.984 56.400 -0.176 0.000 0.820 132 E CB 0.166 29.794 29.700 -0.120 0.000 0.770 132 E HN 0.398 nan 8.360 nan 0.000 0.462 133 A N 0.526 123.207 122.820 -0.231 0.000 2.030 133 A HA 0.045 4.364 4.320 -0.000 0.000 0.215 133 A C 1.934 179.361 177.584 -0.262 0.000 1.164 133 A CA 0.498 52.422 52.037 -0.189 0.000 0.697 133 A CB -0.049 18.910 19.000 -0.069 0.000 0.827 133 A HN 0.099 nan 8.150 nan 0.000 0.457 134 L N -0.429 120.550 121.223 -0.406 0.000 2.513 134 L HA 0.096 4.436 4.340 -0.000 0.000 0.222 134 L C 0.978 177.721 176.870 -0.212 0.000 1.096 134 L CA -0.127 54.487 54.840 -0.377 0.000 0.857 134 L CB -0.299 41.352 42.059 -0.680 0.000 1.026 134 L HN 0.440 nan 8.230 nan 0.000 0.469 135 N N 1.116 119.709 118.700 -0.178 0.000 2.434 135 N HA 0.006 4.746 4.740 -0.000 0.000 0.268 135 N C 0.994 176.457 175.510 -0.078 0.000 1.256 135 N CA 1.036 54.022 53.050 -0.106 0.000 0.914 135 N CB 0.675 39.098 38.487 -0.105 0.000 1.088 135 N HN 0.343 nan 8.380 nan 0.000 0.478 136 G N 1.845 110.614 108.800 -0.052 0.000 2.195 136 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 136 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 136 G C 0.189 175.066 174.900 -0.039 0.000 0.984 136 G CA 0.179 45.256 45.100 -0.038 0.000 0.633 136 G HN 0.922 nan 8.290 nan 0.000 0.525 137 A N 0.223 123.009 122.820 -0.056 0.000 2.313 137 A HA 0.679 4.998 4.320 -0.000 0.000 0.261 137 A C 0.463 178.031 177.584 -0.027 0.000 1.090 137 A CA 0.579 52.584 52.037 -0.053 0.000 0.807 137 A CB 0.314 19.259 19.000 -0.091 0.000 1.055 137 A HN 1.138 nan 8.150 nan 0.000 0.492 138 E N 0.324 120.515 120.200 -0.016 0.000 2.212 138 E HA 0.668 5.018 4.350 -0.000 0.000 0.268 138 E C -1.484 175.123 176.600 0.012 0.000 0.902 138 E CA -0.576 55.826 56.400 0.004 0.000 0.779 138 E CB 1.511 31.215 29.700 0.007 0.000 1.172 138 E HN 0.455 nan 8.360 nan 0.000 0.409 139 I N 3.379 123.967 120.570 0.030 0.000 2.404 139 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 139 I C 0.510 176.637 176.117 0.017 0.000 0.992 139 I CA -0.954 60.365 61.300 0.032 0.000 1.149 139 I CB 1.158 39.194 38.000 0.060 0.000 1.315 139 I HN 0.763 nan 8.210 nan 0.000 0.446 140 M N 5.345 124.929 119.600 -0.026 0.000 2.302 140 M HA -0.254 4.226 4.480 -0.000 0.000 0.200 140 M C 1.037 177.311 176.300 -0.043 0.000 0.366 140 M CA 1.022 56.265 55.300 -0.095 0.000 0.440 140 M CB -1.523 30.926 32.600 -0.252 0.000 1.475 140 M HN 1.143 nan 8.290 nan 0.000 0.905 141 G N 0.136 108.935 108.800 -0.003 0.000 2.184 141 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 141 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 141 G C -0.209 174.720 174.900 0.049 0.000 0.975 141 G CA 0.946 46.058 45.100 0.020 0.000 0.642 141 G HN 0.663 nan 8.290 nan 0.000 0.536 142 Q N 1.030 120.876 119.800 0.076 0.000 2.337 142 Q HA 0.606 4.946 4.340 -0.000 0.000 0.266 142 Q C 0.435 176.459 176.000 0.040 0.000 1.023 142 Q CA -0.054 55.790 55.803 0.070 0.000 0.829 142 Q CB 1.225 30.029 28.738 0.111 0.000 1.306 142 Q HN 0.450 nan 8.270 nan 0.000 0.449 143 T N 2.230 116.795 114.554 0.019 0.000 2.851 143 T HA 0.446 4.796 4.350 -0.000 0.000 0.298 143 T C 0.536 175.241 174.700 0.009 0.000 0.977 143 T CA -0.665 61.439 62.100 0.008 0.000 1.126 143 T CB 0.026 68.894 68.868 -0.001 0.000 0.916 143 T HN 0.559 nan 8.240 nan 0.000 0.529 144 I N -0.138 120.438 120.570 0.011 0.000 2.793 144 I HA 0.635 4.805 4.170 -0.000 0.000 0.313 144 I C -0.468 175.652 176.117 0.005 0.000 0.998 144 I CA -1.329 59.980 61.300 0.016 0.000 1.140 144 I CB 1.619 39.648 38.000 0.049 0.000 1.327 144 I HN 0.383 nan 8.210 nan 0.000 0.491 145 Q N 3.058 122.861 119.800 0.005 0.000 2.342 145 Q HA 0.661 5.001 4.340 -0.000 0.000 0.267 145 Q C -1.136 174.869 176.000 0.008 0.000 1.038 145 Q CA -0.803 55.001 55.803 0.001 0.000 0.832 145 Q CB 2.946 31.691 28.738 0.012 0.000 1.323 145 Q HN 0.637 nan 8.270 nan 0.000 0.448 146 V N 2.190 122.099 119.914 -0.008 0.000 2.638 146 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 146 V C -0.559 175.498 176.094 -0.063 0.000 1.052 146 V CA -0.675 61.621 62.300 -0.008 0.000 0.885 146 V CB 2.265 34.083 31.823 -0.009 0.000 0.999 146 V HN 0.715 nan 8.190 nan 0.000 0.424 147 D N 1.260 121.641 120.400 -0.032 0.000 2.652 147 D HA 0.351 4.991 4.640 -0.000 0.000 0.285 147 D C -1.161 175.110 176.300 -0.048 0.000 1.173 147 D CA -0.491 53.467 54.000 -0.070 0.000 0.981 147 D CB 1.951 42.797 40.800 0.076 0.000 1.440 147 D HN 0.422 nan 8.370 nan 0.000 0.485 148 W N 0.294 121.675 121.300 0.135 0.000 2.202 148 W HA 0.207 4.867 4.660 -0.000 0.000 0.332 148 W C 1.604 178.190 176.519 0.111 0.000 1.263 148 W CA -0.618 56.827 57.345 0.165 0.000 1.223 148 W CB 0.724 30.287 29.460 0.171 0.000 1.128 148 W HN 0.379 nan 8.180 nan 0.000 0.573 149 C N 2.061 121.598 119.300 0.395 0.000 2.519 149 C HA 0.235 4.695 4.460 -0.000 0.000 0.281 149 C C 0.476 175.244 174.990 -0.371 0.000 1.331 149 C CA 0.206 59.208 59.018 -0.025 0.000 1.725 149 C CB -1.000 26.746 27.740 0.010 0.000 2.079 149 C HN 0.431 nan 8.230 nan 0.000 0.496 150 F N 0.376 120.423 119.950 0.161 0.000 2.546 150 F HA 0.615 5.142 4.527 0.000 0.000 0.320 150 F C 0.192 176.030 175.800 0.063 0.000 1.076 150 F CA -0.698 57.341 58.000 0.065 0.000 0.928 150 F CB 1.379 40.390 39.000 0.018 0.000 1.189 150 F HN 0.100 nan 8.300 nan 0.000 0.465 151 V N -1.238 118.792 119.914 0.192 0.000 3.164 151 V HA 0.694 4.814 4.120 -0.000 0.000 0.313 151 V C -0.730 175.403 176.094 0.064 0.000 1.188 151 V CA -1.291 61.069 62.300 0.099 0.000 1.058 151 V CB 1.933 33.800 31.823 0.074 0.000 1.110 151 V HN 0.715 nan 8.190 nan 0.000 0.453 152 K N 0.000 120.418 120.400 0.029 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.295 56.287 0.013 0.000 0.838 152 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543