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 3dwd_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPRTRKVLKE VRVQDENNVC FECGAFNPQW VSVTYGIWIC LECSGRHRGL DATA SEQUENCE GVHLSFVRSV XXXXWKDIEL EKMKAGGNAK FREFLESQED YDPCWSLQEK DATA SEQUENCE YNSRAAALFR DKVVALAE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.586 174.600 -0.023 0.000 1.055 3 S CA 0.000 58.211 58.200 0.018 0.000 1.107 3 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 P HA 0.080 nan 4.420 nan 0.000 0.213 4 P C 2.304 179.582 177.300 -0.038 0.000 1.169 4 P CA 2.291 65.376 63.100 -0.025 0.000 0.885 4 P CB -0.190 31.502 31.700 -0.014 0.000 0.779 5 R N 0.251 120.734 120.500 -0.030 0.000 2.117 5 R HA -0.174 4.164 4.340 -0.003 0.000 0.243 5 R C 2.212 178.476 176.300 -0.059 0.000 1.143 5 R CA 2.580 58.660 56.100 -0.033 0.000 0.968 5 R CB -2.658 27.630 30.300 -0.020 0.000 0.863 5 R HN 0.563 nan 8.270 nan 0.000 0.444 6 T N -3.500 111.003 114.554 -0.084 0.000 3.043 6 T HA 0.132 4.480 4.350 -0.003 0.000 0.263 6 T C 2.349 176.924 174.700 -0.208 0.000 1.094 6 T CA 1.306 63.309 62.100 -0.162 0.000 1.127 6 T CB -0.208 68.540 68.868 -0.200 0.000 0.905 6 T HN 0.689 nan 8.240 nan 0.000 0.490 7 R N 1.925 122.338 120.500 -0.145 0.000 2.080 7 R HA 0.046 4.385 4.340 -0.003 0.000 0.236 7 R C 2.907 179.154 176.300 -0.088 0.000 1.137 7 R CA 2.779 58.808 56.100 -0.118 0.000 0.943 7 R CB -1.828 28.430 30.300 -0.070 0.000 0.846 7 R HN 0.742 nan 8.270 nan 0.000 0.431 8 K N 0.301 120.662 120.400 -0.066 0.000 2.059 8 K HA -0.084 4.234 4.320 -0.003 0.000 0.212 8 K C 2.495 179.068 176.600 -0.045 0.000 1.050 8 K CA 2.040 58.299 56.287 -0.047 0.000 0.927 8 K CB -1.364 31.113 32.500 -0.038 0.000 0.714 8 K HN 0.368 nan 8.250 nan 0.000 0.447 9 V N 1.113 120.989 119.914 -0.064 0.000 2.307 9 V HA -0.194 3.925 4.120 -0.003 0.000 0.245 9 V C 2.577 178.657 176.094 -0.023 0.000 1.045 9 V CA 1.818 64.088 62.300 -0.051 0.000 1.024 9 V CB -0.407 31.368 31.823 -0.080 0.000 0.651 9 V HN 0.535 nan 8.190 nan 0.000 0.449 10 L N 0.282 121.474 121.223 -0.053 0.000 2.131 10 L HA -0.205 4.134 4.340 -0.003 0.000 0.210 10 L C 2.974 179.915 176.870 0.118 0.000 1.092 10 L CA 2.025 56.914 54.840 0.082 0.000 0.759 10 L CB -1.032 41.021 42.059 -0.009 0.000 0.903 10 L HN 0.456 nan 8.230 nan 0.000 0.435 11 K N 0.534 120.946 120.400 0.018 0.000 2.026 11 K HA -0.204 4.115 4.320 -0.003 0.000 0.208 11 K C 2.224 178.803 176.600 -0.036 0.000 1.048 11 K CA 1.954 58.228 56.287 -0.021 0.000 0.929 11 K CB -1.606 30.878 32.500 -0.028 0.000 0.713 11 K HN 0.483 nan 8.250 nan 0.000 0.439 12 E N 0.523 120.715 120.200 -0.015 0.000 2.065 12 E HA -0.149 4.200 4.350 -0.003 0.000 0.201 12 E C 2.367 178.963 176.600 -0.007 0.000 1.016 12 E CA 2.066 58.459 56.400 -0.010 0.000 0.818 12 E CB -1.211 28.490 29.700 0.002 0.000 0.749 12 E HN 0.429 nan 8.360 nan 0.000 0.453 13 V N 0.634 120.574 119.914 0.043 0.000 2.358 13 V HA -0.109 4.010 4.120 -0.003 0.000 0.246 13 V C 3.106 179.141 176.094 -0.098 0.000 1.047 13 V CA 2.575 64.935 62.300 0.100 0.000 1.035 13 V CB -1.206 30.810 31.823 0.321 0.000 0.658 13 V HN 0.778 nan 8.190 nan 0.000 0.452 14 R N 0.316 120.638 120.500 -0.296 0.000 2.073 14 R HA 0.036 4.374 4.340 -0.003 0.000 0.234 14 R C 2.152 178.211 176.300 -0.402 0.000 1.134 14 R CA 1.870 57.521 56.100 -0.749 0.000 0.952 14 R CB -1.694 28.226 30.300 -0.633 0.000 0.850 14 R HN 0.731 nan 8.270 nan 0.000 0.433 15 V N 0.851 120.637 119.914 -0.214 0.000 3.564 15 V HA 0.130 4.249 4.120 -0.003 0.000 0.283 15 V C 1.102 177.136 176.094 -0.100 0.000 1.227 15 V CA 1.451 63.670 62.300 -0.136 0.000 1.217 15 V CB -0.801 30.970 31.823 -0.085 0.000 0.994 15 V HN 0.518 nan 8.190 nan 0.000 0.446 16 Q N -0.869 118.861 119.800 -0.116 0.000 3.138 16 Q HA 0.495 4.833 4.340 -0.003 0.000 0.205 16 Q C 0.774 176.747 176.000 -0.045 0.000 1.131 16 Q CA 0.083 55.853 55.803 -0.054 0.000 0.558 16 Q CB 0.332 29.062 28.738 -0.013 0.000 4.484 16 Q HN 0.919 nan 8.270 nan 0.000 0.324 17 D N 0.804 121.207 120.400 0.005 0.000 2.441 17 D HA 0.348 4.986 4.640 -0.003 0.000 0.243 17 D C 0.005 176.336 176.300 0.051 0.000 1.257 17 D CA 0.553 54.576 54.000 0.039 0.000 1.027 17 D CB -1.331 39.516 40.800 0.078 0.000 1.084 17 D HN 0.552 nan 8.370 nan 0.000 0.514 18 E N 0.246 120.462 120.200 0.027 0.000 2.791 18 E HA -0.219 4.129 4.350 -0.003 0.000 0.271 18 E C 0.670 177.289 176.600 0.031 0.000 1.044 18 E CA 0.556 56.987 56.400 0.052 0.000 0.814 18 E CB -1.058 28.705 29.700 0.106 0.000 1.400 18 E HN 0.557 nan 8.360 nan 0.000 0.423 19 N N 0.215 118.844 118.700 -0.119 0.000 2.461 19 N HA -0.018 4.721 4.740 -0.003 0.000 0.188 19 N C 0.923 176.157 175.510 -0.461 0.000 1.134 19 N CA 0.459 53.259 53.050 -0.417 0.000 0.878 19 N CB 0.073 38.072 38.487 -0.813 0.000 0.972 19 N HN 0.202 nan 8.380 nan 0.000 0.456 20 N N 0.170 118.756 118.700 -0.191 0.000 2.238 20 N HA 0.034 4.772 4.740 -0.003 0.000 0.222 20 N C -0.825 174.753 175.510 0.113 0.000 1.133 20 N CA -0.219 52.788 53.050 -0.070 0.000 0.854 20 N CB 0.514 38.958 38.487 -0.072 0.000 1.041 20 N HN -0.070 nan 8.380 nan 0.000 0.510 21 V N -2.460 117.533 119.914 0.132 0.000 2.823 21 V HA 0.488 4.606 4.120 -0.003 0.000 0.312 21 V C 0.400 176.601 176.094 0.178 0.000 1.072 21 V CA -1.656 60.739 62.300 0.158 0.000 0.937 21 V CB 0.879 32.776 31.823 0.123 0.000 1.013 21 V HN 0.068 nan 8.190 nan 0.000 0.430 22 C N 5.315 124.705 119.300 0.149 0.000 2.633 22 C HA 0.229 4.687 4.460 -0.003 0.000 0.415 22 C C 1.666 176.782 174.990 0.211 0.000 1.393 22 C CA 0.249 59.389 59.018 0.204 0.000 1.700 22 C CB -1.287 26.537 27.740 0.140 0.000 2.541 22 C HN 1.037 nan 8.230 nan 0.000 0.603 23 F N 3.678 123.737 119.950 0.183 0.000 2.202 23 F HA -0.078 4.448 4.527 -0.002 0.000 0.301 23 F C 1.992 177.887 175.800 0.158 0.000 1.082 23 F CA 2.216 60.330 58.000 0.189 0.000 1.313 23 F CB 0.058 39.218 39.000 0.266 0.000 1.024 23 F HN 0.738 nan 8.300 nan 0.000 0.495 24 E N -0.624 119.630 120.200 0.089 0.000 2.057 24 E HA -0.080 4.268 4.350 -0.003 0.000 0.190 24 E C 2.300 178.875 176.600 -0.042 0.000 0.969 24 E CA 1.456 57.862 56.400 0.011 0.000 0.812 24 E CB -0.867 28.952 29.700 0.199 0.000 0.777 24 E HN 0.570 nan 8.360 nan 0.000 0.455 25 C N -1.404 117.897 119.300 0.001 0.000 3.392 25 C HA 0.666 5.125 4.460 -0.003 0.000 0.301 25 C C 1.676 176.626 174.990 -0.068 0.000 1.354 25 C CA 0.458 59.459 59.018 -0.029 0.000 1.732 25 C CB 0.166 27.904 27.740 -0.005 0.000 2.269 25 C HN 0.500 nan 8.230 nan 0.000 0.673 26 G N 1.317 110.081 108.800 -0.061 0.000 2.179 26 G HA2 0.040 3.998 3.960 -0.003 0.000 0.260 26 G HA3 0.040 3.998 3.960 -0.003 0.000 0.260 26 G C 0.425 175.173 174.900 -0.253 0.000 0.977 26 G CA 0.350 45.379 45.100 -0.118 0.000 0.641 26 G HN 1.731 nan 8.290 nan 0.000 0.533 27 A N -0.117 122.589 122.820 -0.189 0.000 2.561 27 A HA 0.523 4.841 4.320 -0.003 0.000 0.234 27 A C 0.393 177.891 177.584 -0.144 0.000 1.055 27 A CA 0.264 52.160 52.037 -0.235 0.000 0.756 27 A CB 0.030 18.997 19.000 -0.056 0.000 0.986 27 A HN 0.697 nan 8.150 nan 0.000 0.505 28 F N 1.154 121.143 119.950 0.065 0.000 2.418 28 F HA 0.210 4.735 4.527 -0.003 0.000 0.341 28 F C 1.375 177.218 175.800 0.071 0.000 1.120 28 F CA 0.553 58.586 58.000 0.055 0.000 1.232 28 F CB 0.387 39.409 39.000 0.036 0.000 1.175 28 F HN 0.763 nan 8.300 nan 0.000 0.569 29 N N 1.344 120.209 118.700 0.276 0.000 2.727 29 N HA -0.140 4.599 4.740 -0.003 0.000 0.251 29 N C -2.628 173.004 175.510 0.203 0.000 1.040 29 N CA -0.244 52.913 53.050 0.179 0.000 0.712 29 N CB -0.877 37.696 38.487 0.144 0.000 0.912 29 N HN 0.129 nan 8.380 nan 0.000 0.545 30 P HA -0.058 nan 4.420 nan 0.000 0.261 30 P C 0.171 177.674 177.300 0.338 0.000 1.173 30 P CA 0.429 63.717 63.100 0.313 0.000 0.760 30 P CB 0.638 32.566 31.700 0.379 0.000 0.783 31 Q N 0.882 120.868 119.800 0.309 0.000 2.247 31 Q HA 0.116 4.454 4.340 -0.003 0.000 0.211 31 Q C -0.283 175.619 176.000 -0.165 0.000 0.861 31 Q CA 0.608 56.461 55.803 0.083 0.000 0.949 31 Q CB 0.288 29.025 28.738 -0.002 0.000 1.115 31 Q HN 0.564 nan 8.270 nan 0.000 0.507 32 W N 0.122 121.503 121.300 0.135 0.000 2.929 32 W HA 0.568 5.227 4.660 -0.003 0.000 0.345 32 W C -0.284 176.222 176.519 -0.021 0.000 1.151 32 W CA -0.924 56.445 57.345 0.041 0.000 1.111 32 W CB 1.077 30.538 29.460 0.002 0.000 1.449 32 W HN -0.276 nan 8.180 nan 0.000 0.572 33 V N -1.167 118.827 119.914 0.135 0.000 3.078 33 V HA 0.759 4.877 4.120 -0.003 0.000 0.311 33 V C -0.918 175.137 176.094 -0.066 0.000 1.138 33 V CA -1.069 61.180 62.300 -0.085 0.000 1.007 33 V CB 1.533 33.192 31.823 -0.272 0.000 1.045 33 V HN 0.456 nan 8.190 nan 0.000 0.432 34 S N 1.464 117.104 115.700 -0.101 0.000 2.461 34 S HA 0.445 4.913 4.470 -0.003 0.000 0.322 34 S C 0.747 175.343 174.600 -0.007 0.000 1.063 34 S CA -0.262 57.912 58.200 -0.044 0.000 1.120 34 S CB 0.922 64.119 63.200 -0.005 0.000 0.968 34 S HN 0.803 nan 8.310 nan 0.000 0.467 35 V N 5.151 125.090 119.914 0.042 0.000 2.287 35 V HA -0.181 3.938 4.120 -0.003 0.000 0.248 35 V C 2.527 178.574 176.094 -0.079 0.000 1.053 35 V CA 2.586 64.902 62.300 0.027 0.000 1.027 35 V CB -1.293 30.597 31.823 0.111 0.000 0.646 35 V HN 0.926 nan 8.190 nan 0.000 0.447 36 T N -0.547 113.921 114.554 -0.143 0.000 2.701 36 T HA -0.308 4.041 4.350 -0.003 0.000 0.265 36 T C 1.278 175.602 174.700 -0.627 0.000 1.032 36 T CA 2.610 64.452 62.100 -0.430 0.000 1.158 36 T CB -0.446 68.072 68.868 -0.582 0.000 0.854 36 T HN 0.671 nan 8.240 nan 0.000 0.463 37 Y N -0.337 119.900 120.300 -0.106 0.000 2.641 37 Y HA 0.487 5.036 4.550 -0.002 0.000 0.248 37 Y C 1.647 177.526 175.900 -0.035 0.000 1.170 37 Y CA -0.475 57.538 58.100 -0.145 0.000 1.201 37 Y CB 0.277 38.373 38.460 -0.606 0.000 1.232 37 Y HN 0.255 nan 8.280 nan 0.000 0.537 38 G N 2.176 111.010 108.800 0.057 0.000 2.258 38 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.274 38 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.274 38 G C 0.253 175.213 174.900 0.100 0.000 1.021 38 G CA 0.753 45.897 45.100 0.074 0.000 0.798 38 G HN 0.576 nan 8.290 nan 0.000 0.507 39 I N -3.792 116.795 120.570 0.029 0.000 2.577 39 I HA 0.824 4.992 4.170 -0.003 0.000 0.305 39 I C -0.276 175.873 176.117 0.054 0.000 0.986 39 I CA -1.849 59.513 61.300 0.102 0.000 1.189 39 I CB 1.130 39.063 38.000 -0.112 0.000 1.355 39 I HN -0.055 nan 8.210 nan 0.000 0.476 40 W N 6.563 127.951 121.300 0.147 0.000 2.417 40 W HA 0.699 5.357 4.660 -0.003 0.000 0.315 40 W C -0.240 176.398 176.519 0.197 0.000 1.045 40 W CA -0.481 56.965 57.345 0.169 0.000 1.221 40 W CB 1.304 30.861 29.460 0.162 0.000 1.309 40 W HN 0.442 nan 8.180 nan 0.000 0.453 41 I N 1.209 121.985 120.570 0.343 0.000 3.108 41 I HA 0.768 4.936 4.170 -0.003 0.000 0.312 41 I C 0.129 176.434 176.117 0.314 0.000 1.095 41 I CA -1.295 60.166 61.300 0.268 0.000 1.000 41 I CB 1.478 39.530 38.000 0.088 0.000 1.229 41 I HN 0.406 nan 8.210 nan 0.000 0.454 42 C N 1.255 120.692 119.300 0.229 0.000 2.347 42 C HA 0.752 5.210 4.460 -0.003 0.000 0.366 42 C C 2.121 177.181 174.990 0.117 0.000 1.241 42 C CA -0.029 59.138 59.018 0.248 0.000 2.360 42 C CB 0.662 28.498 27.740 0.161 0.000 2.290 42 C HN 1.083 nan 8.230 nan 0.000 0.587 43 L N 0.221 121.551 121.223 0.178 0.000 2.034 43 L HA -0.175 4.164 4.340 -0.003 0.000 0.217 43 L C 2.607 179.325 176.870 -0.253 0.000 1.077 43 L CA 3.077 57.853 54.840 -0.105 0.000 0.769 43 L CB -2.024 40.136 42.059 0.168 0.000 0.890 43 L HN 1.035 nan 8.230 nan 0.000 0.435 44 E N -1.197 118.952 120.200 -0.085 0.000 2.051 44 E HA -0.206 4.143 4.350 -0.003 0.000 0.192 44 E C 2.280 178.830 176.600 -0.084 0.000 0.991 44 E CA 1.628 57.982 56.400 -0.076 0.000 0.799 44 E CB -0.148 29.541 29.700 -0.018 0.000 0.748 44 E HN 0.829 nan 8.360 nan 0.000 0.449 45 C N 0.718 119.996 119.300 -0.037 0.000 2.432 45 C HA -0.075 4.383 4.460 -0.003 0.000 0.280 45 C C 3.122 178.111 174.990 -0.001 0.000 1.353 45 C CA 0.987 60.027 59.018 0.036 0.000 1.766 45 C CB -1.122 26.687 27.740 0.115 0.000 1.924 45 C HN 0.584 nan 8.230 nan 0.000 0.509 46 S N 1.707 117.284 115.700 -0.205 0.000 2.359 46 S HA -0.088 4.380 4.470 -0.003 0.000 0.224 46 S C 2.081 176.517 174.600 -0.274 0.000 1.035 46 S CA 1.833 59.828 58.200 -0.341 0.000 1.018 46 S CB -1.110 61.575 63.200 -0.857 0.000 0.876 46 S HN 0.557 nan 8.310 nan 0.000 0.448 47 G N 2.304 110.927 108.800 -0.294 0.000 2.491 47 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.218 47 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.218 47 G C 1.709 176.547 174.900 -0.103 0.000 1.180 47 G CA 0.910 45.894 45.100 -0.193 0.000 0.774 47 G HN 0.601 nan 8.290 nan 0.000 0.562 48 R N -0.867 119.599 120.500 -0.057 0.000 2.081 48 R HA -0.028 4.311 4.340 -0.003 0.000 0.235 48 R C 2.322 178.589 176.300 -0.055 0.000 1.131 48 R CA 1.115 57.196 56.100 -0.033 0.000 0.960 48 R CB -0.549 29.755 30.300 0.006 0.000 0.856 48 R HN 0.461 nan 8.270 nan 0.000 0.436 49 H N 0.381 119.377 119.070 -0.123 0.000 2.456 49 H HA 0.001 4.555 4.556 -0.003 0.000 0.296 49 H C 1.938 177.174 175.328 -0.153 0.000 1.079 49 H CA 1.141 57.093 56.048 -0.160 0.000 1.322 49 H CB 0.218 29.876 29.762 -0.174 0.000 1.388 49 H HN 0.156 nan 8.280 nan 0.000 0.538 50 R N -0.120 120.353 120.500 -0.046 0.000 2.235 50 R HA -0.042 4.297 4.340 -0.003 0.000 0.213 50 R C 2.095 178.354 176.300 -0.069 0.000 1.059 50 R CA 0.669 56.722 56.100 -0.079 0.000 0.997 50 R CB 0.083 30.315 30.300 -0.113 0.000 0.884 50 R HN 0.182 nan 8.270 nan 0.000 0.462 51 G N -0.167 108.591 108.800 -0.071 0.000 3.042 51 G HA2 0.005 3.964 3.960 -0.003 0.000 0.212 51 G HA3 0.005 3.964 3.960 -0.003 0.000 0.212 51 G C 1.189 176.055 174.900 -0.057 0.000 1.166 51 G CA -0.207 44.860 45.100 -0.055 0.000 0.767 51 G HN 0.109 nan 8.290 nan 0.000 0.546 52 L N -0.024 121.142 121.223 -0.095 0.000 2.209 52 L HA 0.346 4.684 4.340 -0.003 0.000 0.207 52 L C 1.354 178.176 176.870 -0.080 0.000 1.094 52 L CA 0.798 55.572 54.840 -0.110 0.000 0.790 52 L CB -0.244 41.685 42.059 -0.216 0.000 0.932 52 L HN 0.306 nan 8.230 nan 0.000 0.447 53 G N -0.836 107.932 108.800 -0.053 0.000 2.885 53 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.685 53 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.685 53 G C -0.023 174.868 174.900 -0.015 0.000 1.216 53 G CA -0.361 44.764 45.100 0.042 0.000 0.790 53 G HN -0.233 nan 8.290 nan 0.000 0.631 54 V N 3.208 123.184 119.914 0.103 0.000 2.568 54 V HA -0.187 3.931 4.120 -0.003 0.000 0.253 54 V C 2.578 178.745 176.094 0.123 0.000 1.072 54 V CA 2.887 65.258 62.300 0.120 0.000 1.084 54 V CB -0.663 31.262 31.823 0.171 0.000 0.676 54 V HN 1.103 nan 8.190 nan 0.000 0.469 55 H N -0.850 118.246 119.070 0.043 0.000 2.491 55 H HA -0.053 4.501 4.556 -0.002 0.000 0.290 55 H C 1.786 177.139 175.328 0.042 0.000 1.050 55 H CA 1.841 57.905 56.048 0.027 0.000 1.309 55 H CB -0.271 29.503 29.762 0.020 0.000 1.392 55 H HN 0.507 nan 8.280 nan 0.000 0.554 56 L N -0.467 120.508 121.223 -0.414 0.000 2.500 56 L HA 0.211 4.550 4.340 -0.003 0.000 0.219 56 L C 0.468 177.337 176.870 -0.002 0.000 1.057 56 L CA 0.173 54.890 54.840 -0.205 0.000 0.854 56 L CB 0.631 42.508 42.059 -0.304 0.000 1.078 56 L HN 0.089 nan 8.230 nan 0.000 0.480 57 S N -0.510 115.169 115.700 -0.036 0.000 2.649 57 S HA 0.363 4.832 4.470 -0.003 0.000 0.274 57 S C -1.571 173.073 174.600 0.074 0.000 1.176 57 S CA -0.486 57.755 58.200 0.068 0.000 0.988 57 S CB 0.956 64.221 63.200 0.108 0.000 1.071 57 S HN 0.079 nan 8.310 nan 0.000 0.478 58 F N 6.515 126.416 119.950 -0.081 0.000 2.303 58 F HA 0.603 5.129 4.527 -0.003 0.000 0.368 58 F C -0.630 175.113 175.800 -0.095 0.000 1.105 58 F CA -0.409 57.533 58.000 -0.097 0.000 1.153 58 F CB 0.668 39.587 39.000 -0.134 0.000 1.362 58 F HN 0.327 nan 8.300 nan 0.000 0.511 59 V N 7.307 126.976 119.914 -0.408 0.000 2.364 59 V HA 0.528 4.646 4.120 -0.003 0.000 0.272 59 V C 0.037 175.953 176.094 -0.296 0.000 1.036 59 V CA -0.533 61.614 62.300 -0.255 0.000 0.880 59 V CB 0.851 32.574 31.823 -0.167 0.000 0.991 59 V HN 0.564 nan 8.190 nan 0.000 0.460 60 R N 2.264 122.679 120.500 -0.142 0.000 2.919 60 R HA 0.637 4.975 4.340 -0.003 0.000 0.260 60 R C -0.307 176.060 176.300 0.111 0.000 1.067 60 R CA -0.762 55.262 56.100 -0.127 0.000 1.003 60 R CB 1.919 31.987 30.300 -0.386 0.000 1.192 60 R HN 0.599 nan 8.270 nan 0.000 0.488 61 S N 0.034 115.648 115.700 -0.143 0.000 2.475 61 S HA 0.392 4.860 4.470 -0.003 0.000 0.298 61 S C 0.299 174.840 174.600 -0.099 0.000 1.119 61 S CA -0.614 57.272 58.200 -0.524 0.000 1.085 61 S CB 0.849 63.519 63.200 -0.884 0.000 1.028 61 S HN 0.254 nan 8.310 nan 0.000 0.489 68 K N 2.088 122.610 120.400 0.203 0.000 2.164 68 K HA 0.306 4.625 4.320 -0.003 0.000 0.258 68 K C 0.001 176.685 176.600 0.140 0.000 0.951 68 K CA -0.747 55.606 56.287 0.109 0.000 0.844 68 K CB 1.845 34.349 32.500 0.006 0.000 1.099 68 K HN 0.353 nan 8.250 nan 0.000 0.435 69 D N 1.246 121.695 120.400 0.081 0.000 2.133 69 D HA -0.231 4.407 4.640 -0.003 0.000 0.192 69 D C 1.467 177.794 176.300 0.045 0.000 1.001 69 D CA 1.240 55.275 54.000 0.058 0.000 0.844 69 D CB -0.080 40.735 40.800 0.025 0.000 0.944 69 D HN 0.437 nan 8.370 nan 0.000 0.447 70 I N 0.808 121.386 120.570 0.012 0.000 2.493 70 I HA -0.185 3.983 4.170 -0.003 0.000 0.254 70 I C 1.635 177.745 176.117 -0.011 0.000 1.160 70 I CA 1.306 62.593 61.300 -0.021 0.000 1.445 70 I CB -0.176 37.788 38.000 -0.060 0.000 1.086 70 I HN 0.010 nan 8.210 nan 0.000 0.433 71 E N -0.132 120.090 120.200 0.037 0.000 2.072 71 E HA -0.158 4.190 4.350 -0.003 0.000 0.190 71 E C 2.265 179.016 176.600 0.252 0.000 0.982 71 E CA 1.199 57.663 56.400 0.106 0.000 0.803 71 E CB -0.190 29.574 29.700 0.106 0.000 0.755 71 E HN 0.464 nan 8.360 nan 0.000 0.453 72 L N 1.117 122.487 121.223 0.245 0.000 2.093 72 L HA -0.165 4.174 4.340 -0.003 0.000 0.208 72 L C 2.359 179.258 176.870 0.049 0.000 1.085 72 L CA 0.798 55.698 54.840 0.101 0.000 0.755 72 L CB -0.271 41.793 42.059 0.009 0.000 0.904 72 L HN 0.091 nan 8.230 nan 0.000 0.435 73 E N 0.563 120.783 120.200 0.033 0.000 2.153 73 E HA -0.205 4.144 4.350 -0.003 0.000 0.194 73 E C 2.086 178.683 176.600 -0.006 0.000 0.988 73 E CA 1.078 57.481 56.400 0.005 0.000 0.811 73 E CB -0.062 29.631 29.700 -0.012 0.000 0.746 73 E HN 0.491 nan 8.360 nan 0.000 0.466 74 K N -0.165 120.230 120.400 -0.008 0.000 2.148 74 K HA -0.002 4.317 4.320 -0.003 0.000 0.204 74 K C 2.076 178.678 176.600 0.004 0.000 1.050 74 K CA 0.729 56.994 56.287 -0.037 0.000 0.942 74 K CB -0.008 32.448 32.500 -0.073 0.000 0.724 74 K HN 0.074 nan 8.250 nan 0.000 0.446 75 M N 1.015 120.641 119.600 0.044 0.000 2.200 75 M HA -0.122 4.356 4.480 -0.003 0.000 0.265 75 M C 2.599 178.969 176.300 0.115 0.000 1.066 75 M CA 1.717 57.058 55.300 0.069 0.000 1.127 75 M CB -0.900 31.723 32.600 0.038 0.000 1.379 75 M HN 0.115 nan 8.290 nan 0.000 0.420 76 K N 0.318 120.764 120.400 0.077 0.000 2.097 76 K HA 0.169 4.487 4.320 -0.003 0.000 0.205 76 K C 2.151 178.792 176.600 0.069 0.000 1.050 76 K CA 1.540 57.873 56.287 0.077 0.000 0.938 76 K CB -1.237 31.288 32.500 0.042 0.000 0.718 76 K HN 0.458 nan 8.250 nan 0.000 0.442 77 A N 0.811 123.651 122.820 0.032 0.000 1.929 77 A HA 0.379 4.697 4.320 -0.003 0.000 0.216 77 A C 1.938 179.538 177.584 0.026 0.000 1.176 77 A CA 1.342 53.376 52.037 -0.005 0.000 0.628 77 A CB -0.597 18.359 19.000 -0.073 0.000 0.816 77 A HN 0.670 nan 8.150 nan 0.000 0.444 78 G N -2.275 106.576 108.800 0.084 0.000 2.606 78 G HA2 0.576 4.534 3.960 -0.003 0.000 0.262 78 G HA3 0.576 4.534 3.960 -0.003 0.000 0.262 78 G C 0.019 175.100 174.900 0.300 0.000 1.394 78 G CA -0.267 44.979 45.100 0.243 0.000 1.044 78 G HN 1.385 nan 8.290 nan 0.000 0.553 79 G N -1.888 107.125 108.800 0.355 0.000 2.358 79 G HA2 0.261 4.220 3.960 -0.003 0.000 0.301 79 G HA3 0.261 4.220 3.960 -0.003 0.000 0.301 79 G C 0.038 175.122 174.900 0.307 0.000 1.539 79 G CA -0.215 45.087 45.100 0.336 0.000 0.893 79 G HN 0.401 nan 8.290 nan 0.000 0.636 80 N N 0.062 118.971 118.700 0.348 0.000 2.013 80 N HA -0.127 4.611 4.740 -0.003 0.000 0.195 80 N C 2.790 178.541 175.510 0.402 0.000 1.051 80 N CA 2.190 55.492 53.050 0.420 0.000 0.851 80 N CB -0.540 38.222 38.487 0.458 0.000 1.044 80 N HN 0.825 nan 8.380 nan 0.000 0.422 81 A N 1.150 124.135 122.820 0.275 0.000 1.883 81 A HA -0.197 4.122 4.320 -0.003 0.000 0.217 81 A C 2.191 179.896 177.584 0.202 0.000 1.186 81 A CA 1.844 54.004 52.037 0.205 0.000 0.624 81 A CB -0.610 18.475 19.000 0.142 0.000 0.822 81 A HN 0.360 nan 8.150 nan 0.000 0.444 82 K N -1.734 118.803 120.400 0.228 0.000 2.032 82 K HA -0.184 4.134 4.320 -0.003 0.000 0.209 82 K C 1.828 178.562 176.600 0.225 0.000 1.048 82 K CA 1.780 58.224 56.287 0.262 0.000 0.927 82 K CB -0.344 32.357 32.500 0.335 0.000 0.712 82 K HN 0.385 nan 8.250 nan 0.000 0.441 83 F N 1.577 121.444 119.950 -0.138 0.000 2.102 83 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 83 F C 2.640 178.385 175.800 -0.091 0.000 1.105 83 F CA 1.588 59.242 58.000 -0.577 0.000 1.239 83 F CB -0.979 37.568 39.000 -0.755 0.000 0.991 83 F HN -0.117 nan 8.300 nan 0.000 0.474 84 R N 0.850 121.404 120.500 0.091 0.000 2.091 84 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 84 R C 2.487 178.720 176.300 -0.113 0.000 1.136 84 R CA 2.119 58.209 56.100 -0.018 0.000 0.959 84 R CB -1.527 28.822 30.300 0.082 0.000 0.856 84 R HN 0.615 nan 8.270 nan 0.000 0.437 85 E N -0.134 120.065 120.200 -0.001 0.000 2.051 85 E HA -0.170 4.179 4.350 -0.003 0.000 0.192 85 E C 1.725 178.307 176.600 -0.030 0.000 0.991 85 E CA 1.545 57.939 56.400 -0.011 0.000 0.799 85 E CB -0.872 28.871 29.700 0.071 0.000 0.748 85 E HN 0.741 nan 8.360 nan 0.000 0.449 86 F N 0.869 120.778 119.950 -0.068 0.000 2.046 86 F HA -0.082 4.443 4.527 -0.002 0.000 0.297 86 F C 2.343 178.076 175.800 -0.111 0.000 1.123 86 F CA 1.982 59.977 58.000 -0.007 0.000 1.199 86 F CB -0.360 38.729 39.000 0.148 0.000 0.972 86 F HN 0.159 nan 8.300 nan 0.000 0.474 87 L N 0.309 121.384 121.223 -0.246 0.000 2.043 87 L HA -0.272 4.067 4.340 -0.003 0.000 0.212 87 L C 2.374 178.799 176.870 -0.742 0.000 1.075 87 L CA 1.922 56.526 54.840 -0.393 0.000 0.752 87 L CB -0.844 40.984 42.059 -0.385 0.000 0.891 87 L HN 0.246 nan 8.230 nan 0.000 0.432 88 E N -0.438 119.275 120.200 -0.811 0.000 2.333 88 E HA -0.170 4.179 4.350 -0.003 0.000 0.198 88 E C 2.004 178.287 176.600 -0.528 0.000 1.007 88 E CA 1.322 57.155 56.400 -0.945 0.000 0.845 88 E CB -0.022 29.331 29.700 -0.579 0.000 0.766 88 E HN 0.568 nan 8.360 nan 0.000 0.507 89 S N 0.059 115.517 115.700 -0.404 0.000 2.575 89 S HA 0.049 4.518 4.470 -0.003 0.000 0.215 89 S C 0.689 175.148 174.600 -0.235 0.000 0.966 89 S CA -0.324 57.717 58.200 -0.266 0.000 0.911 89 S CB 0.283 63.356 63.200 -0.211 0.000 0.780 89 S HN -0.027 nan 8.310 nan 0.000 0.514 90 Q N 2.159 121.800 119.800 -0.265 0.000 2.288 90 Q HA 0.217 4.555 4.340 -0.003 0.000 0.254 90 Q C 1.141 177.128 176.000 -0.021 0.000 0.932 90 Q CA 0.012 55.735 55.803 -0.133 0.000 0.902 90 Q CB 1.222 29.909 28.738 -0.085 0.000 1.203 90 Q HN 0.772 nan 8.270 nan 0.000 0.415 91 E N 1.595 121.794 120.200 -0.001 0.000 2.110 91 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 91 E C -0.186 176.423 176.600 0.015 0.000 0.988 91 E CA 1.324 57.728 56.400 0.006 0.000 0.804 91 E CB 0.197 29.902 29.700 0.009 0.000 0.745 91 E HN 0.399 nan 8.360 nan 0.000 0.458 92 D N 0.266 120.698 120.400 0.054 0.000 2.434 92 D HA 0.002 4.640 4.640 -0.003 0.000 0.232 92 D C -0.854 175.453 176.300 0.012 0.000 1.166 92 D CA -0.110 53.928 54.000 0.064 0.000 0.830 92 D CB -0.344 40.544 40.800 0.147 0.000 0.960 92 D HN 0.304 nan 8.370 nan 0.000 0.497 93 Y N 1.612 121.771 120.300 -0.235 0.000 2.442 93 Y HA 0.137 4.685 4.550 -0.003 0.000 0.330 93 Y C -0.154 175.274 175.900 -0.787 0.000 1.129 93 Y CA -0.023 57.724 58.100 -0.589 0.000 1.365 93 Y CB 0.670 38.889 38.460 -0.401 0.000 1.233 93 Y HN -0.214 nan 8.280 nan 0.000 0.529 94 D N 8.667 127.669 120.400 -2.330 0.000 2.505 94 D HA 0.226 4.865 4.640 -0.003 0.000 0.250 94 D C -2.159 173.097 176.300 -1.740 0.000 1.164 94 D CA -2.253 50.682 54.000 -1.776 0.000 0.870 94 D CB 2.172 42.109 40.800 -1.438 0.000 1.160 94 D HN 0.376 nan 8.370 nan 0.000 0.549 95 P HA 0.020 nan 4.420 nan 0.000 0.234 95 P C 0.713 177.807 177.300 -0.343 0.000 1.167 95 P CA 0.268 62.984 63.100 -0.641 0.000 0.763 95 P CB 0.183 31.690 31.700 -0.320 0.000 0.835 96 C N -1.598 117.491 119.300 -0.351 0.000 2.881 96 C HA 0.286 4.744 4.460 -0.003 0.000 0.290 96 C C 0.844 175.817 174.990 -0.028 0.000 1.362 96 C CA -1.039 57.887 59.018 -0.153 0.000 1.757 96 C CB -1.834 25.825 27.740 -0.136 0.000 2.265 96 C HN 0.210 nan 8.230 nan 0.000 0.600 97 W N 3.117 124.318 121.300 -0.165 0.000 2.231 97 W HA 0.222 4.881 4.660 -0.001 0.000 0.341 97 W C 1.116 177.590 176.519 -0.074 0.000 1.298 97 W CA 0.030 57.303 57.345 -0.120 0.000 1.266 97 W CB 0.280 29.658 29.460 -0.138 0.000 1.172 97 W HN 0.397 nan 8.180 nan 0.000 0.568 98 S N 2.144 117.945 115.700 0.167 0.000 2.608 98 S HA 0.093 4.561 4.470 -0.003 0.000 0.261 98 S C 0.984 175.627 174.600 0.072 0.000 1.314 98 S CA -0.726 57.524 58.200 0.085 0.000 0.992 98 S CB 0.885 64.111 63.200 0.044 0.000 0.935 98 S HN 0.385 nan 8.310 nan 0.000 0.564 99 L N 1.045 122.313 121.223 0.075 0.000 1.990 99 L HA -0.143 4.196 4.340 -0.003 0.000 0.213 99 L C 3.006 179.937 176.870 0.101 0.000 1.072 99 L CA 2.022 56.938 54.840 0.127 0.000 0.755 99 L CB -1.008 41.096 42.059 0.074 0.000 0.889 99 L HN 0.914 nan 8.230 nan 0.000 0.432 100 Q N -0.720 119.093 119.800 0.021 0.000 2.045 100 Q HA -0.295 4.043 4.340 -0.003 0.000 0.206 100 Q C 2.140 178.079 176.000 -0.101 0.000 0.991 100 Q CA 2.466 58.259 55.803 -0.017 0.000 0.851 100 Q CB -0.113 28.612 28.738 -0.021 0.000 0.911 100 Q HN 0.614 nan 8.270 nan 0.000 0.418 101 E N 0.154 120.251 120.200 -0.173 0.000 2.051 101 E HA -0.211 4.138 4.350 -0.003 0.000 0.192 101 E C 2.013 178.120 176.600 -0.822 0.000 0.991 101 E CA 1.079 57.237 56.400 -0.404 0.000 0.799 101 E CB -0.075 29.426 29.700 -0.332 0.000 0.748 101 E HN 0.201 nan 8.360 nan 0.000 0.449 102 K N 0.283 120.232 120.400 -0.752 0.000 2.020 102 K HA -0.204 4.114 4.320 -0.003 0.000 0.212 102 K C 1.783 177.954 176.600 -0.715 0.000 1.050 102 K CA 1.597 57.350 56.287 -0.890 0.000 0.929 102 K CB -0.153 32.132 32.500 -0.358 0.000 0.714 102 K HN 0.168 nan 8.250 nan 0.000 0.443 103 Y N 0.384 120.551 120.300 -0.221 0.000 2.519 103 Y HA 0.041 4.590 4.550 -0.002 0.000 0.287 103 Y C 1.655 177.498 175.900 -0.094 0.000 1.128 103 Y CA 0.484 58.524 58.100 -0.099 0.000 1.282 103 Y CB 0.236 38.648 38.460 -0.080 0.000 1.027 103 Y HN 0.181 nan 8.280 nan 0.000 0.551 104 N N 0.126 118.777 118.700 -0.083 0.000 2.398 104 N HA -0.007 4.731 4.740 -0.003 0.000 0.188 104 N C 0.375 175.812 175.510 -0.122 0.000 1.122 104 N CA 0.389 53.400 53.050 -0.065 0.000 0.866 104 N CB 0.122 38.572 38.487 -0.062 0.000 0.970 104 N HN 0.215 nan 8.380 nan 0.000 0.462 105 S N -0.050 115.490 115.700 -0.267 0.000 2.603 105 S HA 0.275 4.743 4.470 -0.003 0.000 0.268 105 S C 1.394 175.991 174.600 -0.006 0.000 1.317 105 S CA -0.654 57.393 58.200 -0.255 0.000 1.012 105 S CB 1.934 64.753 63.200 -0.635 0.000 0.926 105 S HN 0.060 nan 8.310 nan 0.000 0.539 106 R N 0.995 121.540 120.500 0.074 0.000 2.113 106 R HA -0.211 4.128 4.340 -0.003 0.000 0.244 106 R C 2.585 179.031 176.300 0.245 0.000 1.142 106 R CA 1.744 57.936 56.100 0.153 0.000 0.953 106 R CB -1.313 29.082 30.300 0.159 0.000 0.860 106 R HN 0.870 nan 8.270 nan 0.000 0.438 107 A N 1.087 124.086 122.820 0.300 0.000 1.865 107 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 107 A C 2.410 180.355 177.584 0.603 0.000 1.191 107 A CA 2.000 54.315 52.037 0.463 0.000 0.623 107 A CB -0.788 18.486 19.000 0.456 0.000 0.826 107 A HN 0.451 nan 8.150 nan 0.000 0.444 108 A N -0.232 122.847 122.820 0.431 0.000 1.883 108 A HA 0.108 4.426 4.320 -0.003 0.000 0.217 108 A C 2.556 180.442 177.584 0.503 0.000 1.186 108 A CA 2.454 54.800 52.037 0.515 0.000 0.624 108 A CB -1.206 17.970 19.000 0.294 0.000 0.822 108 A HN 1.219 nan 8.150 nan 0.000 0.444 109 A N -0.482 122.535 122.820 0.328 0.000 1.917 109 A HA -0.122 4.197 4.320 -0.003 0.000 0.219 109 A C 2.200 179.915 177.584 0.218 0.000 1.182 109 A CA 1.691 53.869 52.037 0.234 0.000 0.633 109 A CB -0.617 18.483 19.000 0.167 0.000 0.819 109 A HN 0.493 nan 8.150 nan 0.000 0.448 110 L N -2.625 118.773 121.223 0.292 0.000 2.109 110 L HA -0.095 4.244 4.340 -0.003 0.000 0.207 110 L C 2.424 179.356 176.870 0.102 0.000 1.086 110 L CA 1.240 56.228 54.840 0.247 0.000 0.760 110 L CB -0.348 41.962 42.059 0.418 0.000 0.910 110 L HN 0.503 nan 8.230 nan 0.000 0.437 111 F N 0.430 120.367 119.950 -0.022 0.000 2.206 111 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 111 F C 2.672 178.386 175.800 -0.143 0.000 1.090 111 F CA 1.131 58.975 58.000 -0.260 0.000 1.323 111 F CB -0.095 38.827 39.000 -0.131 0.000 1.028 111 F HN -0.135 nan 8.300 nan 0.000 0.492 112 R N 0.207 120.731 120.500 0.040 0.000 2.097 112 R HA -0.267 4.071 4.340 -0.003 0.000 0.236 112 R C 1.985 178.162 176.300 -0.205 0.000 1.135 112 R CA 2.269 58.262 56.100 -0.179 0.000 0.934 112 R CB -1.145 29.085 30.300 -0.115 0.000 0.846 112 R HN 0.358 nan 8.270 nan 0.000 0.431 113 D N 0.316 120.646 120.400 -0.116 0.000 2.116 113 D HA -0.226 4.413 4.640 -0.003 0.000 0.193 113 D C 1.950 178.143 176.300 -0.178 0.000 0.998 113 D CA 1.827 55.761 54.000 -0.110 0.000 0.836 113 D CB 0.042 40.817 40.800 -0.042 0.000 0.951 113 D HN 0.094 nan 8.370 nan 0.000 0.449 114 K N -0.344 119.900 120.400 -0.259 0.000 2.032 114 K HA -0.155 4.164 4.320 -0.003 0.000 0.209 114 K C 1.988 178.345 176.600 -0.406 0.000 1.048 114 K CA 1.389 57.464 56.287 -0.353 0.000 0.927 114 K CB -0.143 32.031 32.500 -0.545 0.000 0.712 114 K HN 0.076 nan 8.250 nan 0.000 0.441 115 V N 0.507 120.111 119.914 -0.517 0.000 2.358 115 V HA -0.209 3.910 4.120 -0.003 0.000 0.246 115 V C 2.301 178.238 176.094 -0.261 0.000 1.047 115 V CA 1.438 63.479 62.300 -0.431 0.000 1.035 115 V CB -0.044 31.510 31.823 -0.448 0.000 0.658 115 V HN 0.179 nan 8.190 nan 0.000 0.452 116 V N 0.468 120.244 119.914 -0.231 0.000 2.255 116 V HA -0.309 3.810 4.120 -0.003 0.000 0.247 116 V C 2.741 178.753 176.094 -0.136 0.000 1.051 116 V CA 2.258 64.457 62.300 -0.168 0.000 1.018 116 V CB -1.241 30.492 31.823 -0.149 0.000 0.641 116 V HN 0.566 nan 8.190 nan 0.000 0.445 117 A N -0.505 122.234 122.820 -0.136 0.000 1.908 117 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 117 A C 2.251 179.779 177.584 -0.095 0.000 1.181 117 A CA 2.037 54.013 52.037 -0.102 0.000 0.627 117 A CB -0.605 18.340 19.000 -0.092 0.000 0.818 117 A HN 0.497 nan 8.150 nan 0.000 0.445 118 L N -0.937 120.215 121.223 -0.118 0.000 2.017 118 L HA -0.212 4.126 4.340 -0.003 0.000 0.208 118 L C 3.140 179.964 176.870 -0.077 0.000 1.073 118 L CA 1.124 55.907 54.840 -0.095 0.000 0.745 118 L CB -0.508 41.482 42.059 -0.116 0.000 0.894 118 L HN 0.461 nan 8.230 nan 0.000 0.432 119 A N -0.480 122.286 122.820 -0.090 0.000 1.877 119 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 119 A C 1.270 178.820 177.584 -0.058 0.000 1.186 119 A CA 0.991 52.987 52.037 -0.069 0.000 0.620 119 A CB -0.422 18.529 19.000 -0.081 0.000 0.822 119 A HN 0.394 nan 8.150 nan 0.000 0.443 120 E N 0.000 120.161 120.200 -0.065 0.000 2.725 120 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 120 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 120 E CB 0.000 29.666 29.700 -0.056 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440