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 1mif_1_B DATA FIRST_RESID 2 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAASVGWNN STFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.355 177.300 0.091 0.000 1.155 2 P CA 0.000 63.120 63.100 0.034 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 M N 1.865 121.557 119.600 0.153 0.000 2.327 3 M HA 0.628 5.108 4.480 0.000 0.000 0.298 3 M C -1.440 175.026 176.300 0.276 0.000 1.065 3 M CA -0.465 54.940 55.300 0.175 0.000 0.916 3 M CB 2.689 35.361 32.600 0.121 0.000 1.630 3 M HN 0.374 nan 8.290 nan 0.000 0.442 4 F N 4.188 124.180 119.950 0.070 0.000 2.539 4 F HA 0.740 5.267 4.527 -0.000 0.000 0.328 4 F C -1.852 173.985 175.800 0.061 0.000 1.148 4 F CA -0.883 57.148 58.000 0.053 0.000 0.940 4 F CB 0.934 39.928 39.000 -0.010 0.000 1.194 4 F HN 0.447 nan 8.300 nan 0.000 0.438 5 I N 6.218 126.486 120.570 -0.502 0.000 2.493 5 I HA 0.565 4.735 4.170 0.000 0.000 0.298 5 I C -0.870 174.782 176.117 -0.775 0.000 0.998 5 I CA -0.943 60.067 61.300 -0.483 0.000 1.137 5 I CB 1.932 39.795 38.000 -0.229 0.000 1.310 5 I HN 0.323 nan 8.210 nan 0.000 0.445 6 V N 5.043 124.630 119.914 -0.546 0.000 2.483 6 V HA 0.448 4.568 4.120 0.000 0.000 0.297 6 V C -0.695 175.279 176.094 -0.201 0.000 1.027 6 V CA -0.677 61.413 62.300 -0.351 0.000 0.855 6 V CB 1.634 33.364 31.823 -0.155 0.000 0.995 6 V HN 0.701 nan 8.190 nan 0.000 0.424 7 N N 2.153 120.772 118.700 -0.136 0.000 2.392 7 N HA 0.728 5.468 4.740 0.000 0.000 0.283 7 N C -0.652 174.841 175.510 -0.028 0.000 1.003 7 N CA -0.211 52.788 53.050 -0.086 0.000 0.892 7 N CB 2.065 40.509 38.487 -0.072 0.000 1.193 7 N HN 0.728 nan 8.380 nan 0.000 0.487 8 T N -0.361 114.184 114.554 -0.015 0.000 2.894 8 T HA 0.261 4.611 4.350 0.000 0.000 0.309 8 T C -0.103 174.596 174.700 -0.001 0.000 1.208 8 T CA -0.805 61.295 62.100 -0.000 0.000 1.016 8 T CB 0.668 69.539 68.868 0.005 0.000 1.192 8 T HN 0.676 nan 8.240 nan 0.000 0.491 9 N N 1.748 120.447 118.700 -0.001 0.000 2.398 9 N HA 0.084 4.824 4.740 0.000 0.000 0.188 9 N C 0.391 175.895 175.510 -0.010 0.000 1.122 9 N CA -0.330 52.719 53.050 -0.002 0.000 0.866 9 N CB 0.215 38.704 38.487 0.003 0.000 0.970 9 N HN 0.208 nan 8.380 nan 0.000 0.462 10 V N 3.299 123.203 119.914 -0.017 0.000 2.673 10 V HA 0.080 4.200 4.120 0.000 0.000 0.303 10 V C -1.658 174.424 176.094 -0.020 0.000 1.046 10 V CA -1.163 61.121 62.300 -0.026 0.000 1.126 10 V CB 0.655 32.454 31.823 -0.041 0.000 0.934 10 V HN 0.238 nan 8.190 nan 0.000 0.487 11 P HA 0.084 nan 4.420 nan 0.000 0.271 11 P C 0.549 177.840 177.300 -0.015 0.000 1.216 11 P CA -0.195 62.897 63.100 -0.014 0.000 0.771 11 P CB 0.736 32.427 31.700 -0.015 0.000 0.864 12 R N 3.759 124.257 120.500 -0.002 0.000 2.140 12 R HA -0.234 4.106 4.340 0.000 0.000 0.250 12 R C 2.040 178.337 176.300 -0.004 0.000 1.150 12 R CA 2.254 58.357 56.100 0.005 0.000 0.966 12 R CB -0.959 29.351 30.300 0.016 0.000 0.869 12 R HN 0.568 nan 8.270 nan 0.000 0.445 13 A N -0.611 122.204 122.820 -0.007 0.000 2.234 13 A HA -0.097 4.223 4.320 0.000 0.000 0.216 13 A C 1.724 179.292 177.584 -0.026 0.000 1.167 13 A CA 1.755 53.785 52.037 -0.012 0.000 0.698 13 A CB -0.130 18.864 19.000 -0.010 0.000 0.779 13 A HN 0.402 nan 8.150 nan 0.000 0.475 14 S N -1.073 114.603 115.700 -0.041 0.000 2.540 14 S HA 0.183 4.653 4.470 0.000 0.000 0.218 14 S C 0.296 174.828 174.600 -0.114 0.000 0.977 14 S CA -0.257 57.902 58.200 -0.069 0.000 0.918 14 S CB 0.375 63.532 63.200 -0.071 0.000 0.806 14 S HN 0.192 nan 8.310 nan 0.000 0.496 15 V N 5.979 125.836 119.914 -0.094 0.000 2.405 15 V HA 0.197 4.317 4.120 0.000 0.000 0.264 15 V C -1.928 174.111 176.094 -0.092 0.000 1.048 15 V CA -1.854 60.358 62.300 -0.146 0.000 0.966 15 V CB 0.114 31.926 31.823 -0.019 0.000 1.015 15 V HN 0.252 nan 8.190 nan 0.000 0.477 16 P HA 0.103 nan 4.420 nan 0.000 0.268 16 P C -0.315 177.018 177.300 0.055 0.000 1.205 16 P CA -0.313 62.760 63.100 -0.046 0.000 0.771 16 P CB 0.730 32.387 31.700 -0.071 0.000 0.858 17 D N 1.362 121.795 120.400 0.054 0.000 2.443 17 D HA 0.174 4.814 4.640 0.000 0.000 0.239 17 D C 1.538 177.901 176.300 0.105 0.000 1.136 17 D CA 1.459 55.506 54.000 0.078 0.000 0.879 17 D CB 0.341 41.171 40.800 0.051 0.000 1.195 17 D HN 0.736 nan 8.370 nan 0.000 0.443 18 G N 1.605 110.477 108.800 0.120 0.000 2.195 18 G HA2 -0.352 3.608 3.960 0.000 0.000 0.246 18 G HA3 -0.352 3.608 3.960 0.000 0.000 0.246 18 G C 0.811 175.818 174.900 0.179 0.000 0.984 18 G CA 0.202 45.372 45.100 0.117 0.000 0.633 18 G HN 0.478 nan 8.290 nan 0.000 0.525 19 F N 1.125 121.097 119.950 0.037 0.000 2.095 19 F HA 0.058 4.585 4.527 0.001 0.000 0.298 19 F C 2.415 178.252 175.800 0.062 0.000 1.104 19 F CA 2.162 60.191 58.000 0.048 0.000 1.232 19 F CB -0.450 38.581 39.000 0.052 0.000 0.987 19 F HN 0.159 nan 8.300 nan 0.000 0.475 20 L N -0.329 120.893 121.223 -0.002 0.000 2.083 20 L HA -0.176 4.165 4.340 0.000 0.000 0.209 20 L C 2.571 179.407 176.870 -0.056 0.000 1.083 20 L CA 1.806 56.596 54.840 -0.084 0.000 0.752 20 L CB -1.567 40.499 42.059 0.011 0.000 0.899 20 L HN 0.042 nan 8.230 nan 0.000 0.433 21 S N -0.967 114.731 115.700 -0.003 0.000 2.368 21 S HA -0.212 4.258 4.470 0.000 0.000 0.224 21 S C 1.907 176.498 174.600 -0.015 0.000 1.029 21 S CA 1.200 59.400 58.200 0.000 0.000 0.988 21 S CB -0.183 63.030 63.200 0.022 0.000 0.838 21 S HN 0.506 nan 8.310 nan 0.000 0.462 22 E N 1.309 121.507 120.200 -0.004 0.000 2.038 22 E HA -0.154 4.196 4.350 0.000 0.000 0.195 22 E C 1.939 178.499 176.600 -0.066 0.000 1.000 22 E CA 1.110 57.510 56.400 -0.001 0.000 0.803 22 E CB -0.251 29.497 29.700 0.079 0.000 0.750 22 E HN 0.411 nan 8.360 nan 0.000 0.448 23 L N 0.342 121.465 121.223 -0.167 0.000 2.083 23 L HA -0.183 4.157 4.340 0.000 0.000 0.209 23 L C 2.662 179.456 176.870 -0.126 0.000 1.083 23 L CA 1.593 56.312 54.840 -0.202 0.000 0.752 23 L CB -0.552 41.331 42.059 -0.293 0.000 0.899 23 L HN 0.251 nan 8.230 nan 0.000 0.433 24 T N -1.411 113.095 114.554 -0.079 0.000 2.674 24 T HA -0.218 4.132 4.350 0.000 0.000 0.265 24 T C 1.910 176.586 174.700 -0.040 0.000 1.039 24 T CA 1.051 63.125 62.100 -0.043 0.000 1.150 24 T CB -0.152 68.704 68.868 -0.019 0.000 0.864 24 T HN 0.237 nan 8.240 nan 0.000 0.427 25 Q N 0.879 120.659 119.800 -0.033 0.000 1.985 25 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 25 Q C 2.609 178.592 176.000 -0.027 0.000 0.996 25 Q CA 1.585 57.375 55.803 -0.022 0.000 0.851 25 Q CB -0.504 28.227 28.738 -0.011 0.000 0.921 25 Q HN 0.514 nan 8.270 nan 0.000 0.418 26 Q N 0.035 119.813 119.800 -0.037 0.000 2.135 26 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 26 Q C 2.340 178.309 176.000 -0.052 0.000 0.981 26 Q CA 0.885 56.665 55.803 -0.038 0.000 0.856 26 Q CB -0.239 28.475 28.738 -0.041 0.000 0.902 26 Q HN 0.395 nan 8.270 nan 0.000 0.425 27 L N -0.072 121.095 121.223 -0.093 0.000 2.056 27 L HA -0.166 4.174 4.340 0.000 0.000 0.207 27 L C 2.472 179.313 176.870 -0.048 0.000 1.078 27 L CA 0.920 55.693 54.840 -0.113 0.000 0.749 27 L CB -0.576 41.379 42.059 -0.173 0.000 0.901 27 L HN 0.138 nan 8.230 nan 0.000 0.433 28 A N -0.619 122.182 122.820 -0.032 0.000 1.883 28 A HA -0.315 4.005 4.320 0.000 0.000 0.217 28 A C 2.220 179.807 177.584 0.005 0.000 1.186 28 A CA 1.998 54.030 52.037 -0.009 0.000 0.624 28 A CB -0.625 18.369 19.000 -0.009 0.000 0.822 28 A HN 0.465 nan 8.150 nan 0.000 0.444 29 Q N -0.993 118.808 119.800 0.002 0.000 2.020 29 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 29 Q C 2.400 178.418 176.000 0.030 0.000 0.982 29 Q CA 1.567 57.376 55.803 0.011 0.000 0.838 29 Q CB -0.346 28.394 28.738 0.005 0.000 0.899 29 Q HN 0.651 nan 8.270 nan 0.000 0.423 30 A N 0.163 123.013 122.820 0.051 0.000 1.908 30 A HA -0.205 4.115 4.320 0.000 0.000 0.218 30 A C 2.133 179.832 177.584 0.193 0.000 1.181 30 A CA 2.245 54.356 52.037 0.124 0.000 0.627 30 A CB -0.911 18.207 19.000 0.197 0.000 0.818 30 A HN 0.624 nan 8.150 nan 0.000 0.445 31 T N -4.545 110.103 114.554 0.157 0.000 3.065 31 T HA 0.392 4.742 4.350 0.000 0.000 0.252 31 T C 1.351 176.092 174.700 0.067 0.000 1.099 31 T CA 1.057 63.250 62.100 0.155 0.000 1.063 31 T CB -0.118 68.794 68.868 0.074 0.000 0.948 31 T HN 1.758 nan 8.240 nan 0.000 0.506 32 G N 1.707 110.532 108.800 0.041 0.000 2.273 32 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 32 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 32 G C -0.184 174.725 174.900 0.014 0.000 1.047 32 G CA 0.237 45.349 45.100 0.020 0.000 0.869 32 G HN 0.651 nan 8.290 nan 0.000 0.502 33 K N -0.085 120.325 120.400 0.017 0.000 2.259 33 K HA 0.426 4.746 4.320 0.000 0.000 0.249 33 K C -2.575 174.051 176.600 0.043 0.000 0.942 33 K CA -2.238 54.062 56.287 0.023 0.000 0.816 33 K CB 1.984 34.486 32.500 0.004 0.000 1.155 33 K HN -0.121 nan 8.250 nan 0.000 0.428 34 P HA -0.072 nan 4.420 nan 0.000 0.256 34 P C -1.927 175.379 177.300 0.009 0.000 1.173 34 P CA -0.654 62.469 63.100 0.039 0.000 0.768 34 P CB 0.171 31.909 31.700 0.063 0.000 0.758 35 P HA -0.235 nan 4.420 nan 0.000 0.218 35 P C 1.332 178.602 177.300 -0.049 0.000 1.146 35 P CA 1.297 64.383 63.100 -0.023 0.000 0.813 35 P CB 0.195 31.879 31.700 -0.026 0.000 0.778 36 Q N -0.827 118.892 119.800 -0.136 0.000 2.364 36 Q HA -0.150 4.190 4.340 0.000 0.000 0.209 36 Q C 1.051 176.928 176.000 -0.205 0.000 0.977 36 Q CA 1.313 56.998 55.803 -0.197 0.000 0.885 36 Q CB -0.771 27.780 28.738 -0.312 0.000 0.941 36 Q HN 0.249 nan 8.270 nan 0.000 0.464 37 Y N -0.060 120.210 120.300 -0.050 0.000 2.485 37 Y HA 0.248 4.798 4.550 0.000 0.000 0.260 37 Y C 0.313 176.180 175.900 -0.056 0.000 1.173 37 Y CA -0.728 57.318 58.100 -0.091 0.000 1.252 37 Y CB 0.282 38.635 38.460 -0.178 0.000 1.123 37 Y HN 0.163 nan 8.280 nan 0.000 0.524 38 I N -1.237 119.395 120.570 0.104 0.000 2.362 38 I HA 0.847 5.017 4.170 0.000 0.000 0.289 38 I C -0.379 175.786 176.117 0.080 0.000 0.994 38 I CA -1.056 60.291 61.300 0.079 0.000 1.158 38 I CB 1.434 39.460 38.000 0.043 0.000 1.315 38 I HN -0.098 nan 8.210 nan 0.000 0.451 39 A N 6.241 129.120 122.820 0.098 0.000 2.303 39 A HA 0.796 5.116 4.320 0.000 0.000 0.317 39 A C -0.503 177.151 177.584 0.115 0.000 1.149 39 A CA -0.535 51.559 52.037 0.096 0.000 0.822 39 A CB 1.564 20.623 19.000 0.099 0.000 1.131 39 A HN 0.645 nan 8.150 nan 0.000 0.493 40 V N 2.242 122.220 119.914 0.107 0.000 2.709 40 V HA 0.437 4.557 4.120 0.000 0.000 0.308 40 V C -0.633 175.548 176.094 0.145 0.000 1.062 40 V CA -0.421 61.963 62.300 0.140 0.000 0.901 40 V CB 1.839 33.719 31.823 0.095 0.000 1.003 40 V HN 1.025 nan 8.190 nan 0.000 0.425 41 H N 3.054 122.124 119.070 -0.000 0.000 2.840 41 H HA 0.754 5.310 4.556 -0.000 0.000 0.340 41 H C -1.932 173.366 175.328 -0.050 0.000 1.004 41 H CA -0.572 55.463 56.048 -0.021 0.000 1.288 41 H CB 2.078 31.821 29.762 -0.031 0.000 1.607 41 H HN 0.460 nan 8.280 nan 0.000 0.522 42 V N 6.027 126.039 119.914 0.164 0.000 2.540 42 V HA 0.292 4.412 4.120 0.000 0.000 0.302 42 V C -0.510 175.598 176.094 0.023 0.000 1.035 42 V CA -0.749 61.581 62.300 0.049 0.000 0.873 42 V CB 1.732 33.667 31.823 0.187 0.000 0.992 42 V HN 0.540 nan 8.190 nan 0.000 0.428 43 V N 6.853 126.720 119.914 -0.078 0.000 2.357 43 V HA 0.424 4.544 4.120 0.000 0.000 0.281 43 V C -2.248 173.838 176.094 -0.015 0.000 1.015 43 V CA -1.252 61.015 62.300 -0.054 0.000 0.827 43 V CB 1.622 33.356 31.823 -0.149 0.000 1.018 43 V HN 0.723 nan 8.190 nan 0.000 0.432 44 P HA 0.372 nan 4.420 nan 0.000 0.287 44 P C -0.542 176.763 177.300 0.008 0.000 1.296 44 P CA -0.164 62.944 63.100 0.014 0.000 0.811 44 P CB 0.820 32.533 31.700 0.022 0.000 1.211 45 D N -1.524 118.879 120.400 0.004 0.000 2.697 45 D HA -0.121 4.519 4.640 0.000 0.000 0.238 45 D C -0.195 176.107 176.300 0.005 0.000 1.152 45 D CA 1.017 55.020 54.000 0.004 0.000 0.666 45 D CB -0.766 40.038 40.800 0.007 0.000 1.037 45 D HN 0.380 nan 8.370 nan 0.000 0.423 46 Q N -0.099 119.703 119.800 0.003 0.000 2.235 46 Q HA 0.468 4.808 4.340 0.000 0.000 0.256 46 Q C 0.676 176.681 176.000 0.008 0.000 0.951 46 Q CA -0.733 55.073 55.803 0.004 0.000 0.890 46 Q CB 1.841 30.578 28.738 -0.000 0.000 1.279 46 Q HN 0.331 nan 8.270 nan 0.000 0.444 47 L N 3.437 124.665 121.223 0.010 0.000 2.385 47 L HA 0.254 4.594 4.340 0.000 0.000 0.285 47 L C -0.331 176.550 176.870 0.018 0.000 1.125 47 L CA 0.325 55.172 54.840 0.012 0.000 0.890 47 L CB -0.025 42.040 42.059 0.010 0.000 1.251 47 L HN 0.411 nan 8.230 nan 0.000 0.445 48 M N 2.995 122.610 119.600 0.025 0.000 2.572 48 M HA 0.731 5.211 4.480 0.000 0.000 0.299 48 M C -0.720 175.610 176.300 0.050 0.000 1.205 48 M CA -0.520 54.804 55.300 0.039 0.000 0.876 48 M CB 2.514 35.144 32.600 0.050 0.000 1.728 48 M HN 0.443 nan 8.290 nan 0.000 0.458 49 A N 1.671 124.529 122.820 0.064 0.000 2.486 49 A HA 0.882 5.202 4.320 0.000 0.000 0.300 49 A C -2.120 175.536 177.584 0.121 0.000 1.048 49 A CA -0.458 51.625 52.037 0.077 0.000 0.696 49 A CB 1.450 20.475 19.000 0.042 0.000 1.278 49 A HN 0.719 nan 8.150 nan 0.000 0.405 50 F N 1.689 121.620 119.950 -0.033 0.000 2.579 50 F HA 0.547 5.074 4.527 0.000 0.000 0.325 50 F C 0.902 176.676 175.800 -0.043 0.000 1.162 50 F CA 0.280 58.246 58.000 -0.057 0.000 0.946 50 F CB 1.855 40.789 39.000 -0.109 0.000 1.211 50 F HN 1.523 nan 8.300 nan 0.000 0.447 51 G N 3.423 112.268 108.800 0.074 0.000 2.273 51 G HA2 0.058 4.018 3.960 0.000 0.000 0.280 51 G HA3 0.058 4.018 3.960 0.000 0.000 0.280 51 G C 1.156 176.104 174.900 0.079 0.000 1.047 51 G CA 0.753 45.913 45.100 0.101 0.000 0.869 51 G HN 2.221 nan 8.290 nan 0.000 0.502 52 G N -1.875 106.955 108.800 0.051 0.000 2.189 52 G HA2 -0.046 3.914 3.960 0.000 0.000 0.267 52 G HA3 -0.046 3.914 3.960 0.000 0.000 0.267 52 G C 0.723 175.653 174.900 0.050 0.000 0.975 52 G CA 1.569 46.693 45.100 0.040 0.000 0.644 52 G HN 2.210 nan 8.290 nan 0.000 0.537 53 S N -0.919 114.826 115.700 0.076 0.000 2.608 53 S HA 0.711 5.181 4.470 0.000 0.000 0.291 53 S C 1.173 175.807 174.600 0.058 0.000 1.146 53 S CA 0.613 58.848 58.200 0.057 0.000 1.043 53 S CB 1.752 64.981 63.200 0.048 0.000 1.037 53 S HN 0.441 nan 8.310 nan 0.000 0.520 54 S N 1.792 117.510 115.700 0.031 0.000 2.539 54 S HA 0.207 4.677 4.470 0.000 0.000 0.221 54 S C 0.047 174.650 174.600 0.005 0.000 0.987 54 S CA -0.391 57.823 58.200 0.024 0.000 0.929 54 S CB -0.003 63.207 63.200 0.016 0.000 0.832 54 S HN 0.680 nan 8.310 nan 0.000 0.492 55 E N 2.489 122.685 120.200 -0.006 0.000 2.425 55 E HA 0.143 4.493 4.350 0.000 0.000 0.258 55 E C -2.546 174.027 176.600 -0.046 0.000 1.151 55 E CA -2.165 54.218 56.400 -0.028 0.000 0.958 55 E CB -0.573 29.103 29.700 -0.039 0.000 0.968 55 E HN 0.038 nan 8.360 nan 0.000 0.451 56 P HA -0.126 nan 4.420 nan 0.000 0.261 56 P C -0.490 176.744 177.300 -0.110 0.000 1.158 56 P CA 0.625 63.685 63.100 -0.067 0.000 0.758 56 P CB 0.231 31.890 31.700 -0.067 0.000 0.763 57 C N 1.600 120.846 119.300 -0.091 0.000 3.321 57 C HA 0.934 5.394 4.460 0.000 0.000 0.329 57 C C -1.268 173.693 174.990 -0.048 0.000 1.394 57 C CA -0.925 58.009 59.018 -0.140 0.000 1.291 57 C CB 1.225 28.899 27.740 -0.110 0.000 1.606 57 C HN 0.663 nan 8.230 nan 0.000 0.463 58 A N 1.294 124.094 122.820 -0.034 0.000 2.488 58 A HA 0.804 5.124 4.320 0.000 0.000 0.298 58 A C -1.482 176.154 177.584 0.086 0.000 1.044 58 A CA -0.440 51.613 52.037 0.027 0.000 0.693 58 A CB 1.036 20.052 19.000 0.026 0.000 1.272 58 A HN 1.118 nan 8.150 nan 0.000 0.402 59 L N 2.214 123.484 121.223 0.078 0.000 2.318 59 L HA 0.446 4.786 4.340 0.000 0.000 0.277 59 L C -0.661 176.216 176.870 0.012 0.000 1.008 59 L CA -0.461 54.442 54.840 0.105 0.000 0.846 59 L CB 1.085 43.209 42.059 0.107 0.000 1.220 59 L HN 0.787 nan 8.230 nan 0.000 0.423 60 C N 0.936 120.239 119.300 0.005 0.000 2.531 60 C HA 0.824 5.284 4.460 0.000 0.000 0.369 60 C C 0.420 175.353 174.990 -0.095 0.000 1.258 60 C CA -0.545 58.398 59.018 -0.124 0.000 1.876 60 C CB 1.991 29.686 27.740 -0.074 0.000 2.256 60 C HN 0.774 nan 8.230 nan 0.000 0.510 61 S N 0.381 115.992 115.700 -0.148 0.000 2.536 61 S HA 0.672 5.142 4.470 0.000 0.000 0.271 61 S C -1.634 173.056 174.600 0.150 0.000 1.134 61 S CA -0.398 57.813 58.200 0.019 0.000 0.897 61 S CB 1.285 64.617 63.200 0.219 0.000 1.094 61 S HN 0.641 nan 8.310 nan 0.000 0.473 62 L N 3.487 124.770 121.223 0.101 0.000 2.406 62 L HA 0.510 4.850 4.340 0.000 0.000 0.270 62 L C -1.648 175.319 176.870 0.162 0.000 0.982 62 L CA -0.449 54.521 54.840 0.217 0.000 0.843 62 L CB 1.081 43.231 42.059 0.151 0.000 1.225 62 L HN 0.790 nan 8.230 nan 0.000 0.412 63 H N 2.152 121.347 119.070 0.209 0.000 2.459 63 H HA 0.604 5.160 4.556 -0.000 0.000 0.332 63 H C -0.608 174.790 175.328 0.117 0.000 1.094 63 H CA -0.060 56.112 56.048 0.206 0.000 1.224 63 H CB 1.961 31.820 29.762 0.162 0.000 1.449 63 H HN 0.441 nan 8.280 nan 0.000 0.484 64 S N 2.615 118.430 115.700 0.192 0.000 2.535 64 S HA 0.294 4.764 4.470 0.000 0.000 0.272 64 S C 0.755 175.392 174.600 0.062 0.000 1.149 64 S CA -0.681 57.571 58.200 0.088 0.000 0.888 64 S CB 0.787 64.016 63.200 0.049 0.000 1.110 64 S HN 0.632 nan 8.310 nan 0.000 0.463 65 I N 2.624 123.187 120.570 -0.010 0.000 2.113 65 I HA 0.073 4.243 4.170 0.000 0.000 0.238 65 I C 1.765 177.878 176.117 -0.006 0.000 1.070 65 I CA 1.702 62.989 61.300 -0.022 0.000 1.332 65 I CB -0.602 37.333 38.000 -0.108 0.000 1.044 65 I HN 0.721 nan 8.210 nan 0.000 0.402 66 G N -1.225 107.562 108.800 -0.023 0.000 3.247 66 G HA2 0.237 4.197 3.960 0.000 0.000 0.163 66 G HA3 0.237 4.197 3.960 0.000 0.000 0.163 66 G C -0.137 174.781 174.900 0.030 0.000 1.206 66 G CA -0.271 44.828 45.100 -0.002 0.000 0.918 66 G HN 0.072 nan 8.290 nan 0.000 0.625 67 K N -0.598 119.820 120.400 0.030 0.000 3.003 67 K HA -0.174 4.146 4.320 0.000 0.000 0.257 67 K C -0.456 176.233 176.600 0.148 0.000 0.958 67 K CA 0.819 57.152 56.287 0.077 0.000 0.707 67 K CB -1.440 31.130 32.500 0.116 0.000 1.279 67 K HN 0.400 nan 8.250 nan 0.000 0.479 68 I N -0.662 119.954 120.570 0.076 0.000 2.607 68 I HA 0.544 4.714 4.170 0.000 0.000 0.290 68 I C 0.478 176.585 176.117 -0.018 0.000 1.129 68 I CA -0.456 60.889 61.300 0.075 0.000 1.042 68 I CB 2.451 40.513 38.000 0.103 0.000 1.242 68 I HN 0.217 nan 8.210 nan 0.000 0.421 69 G N 2.736 111.483 108.800 -0.087 0.000 2.342 69 G HA2 0.402 4.362 3.960 0.000 0.000 0.297 69 G HA3 0.402 4.362 3.960 0.000 0.000 0.297 69 G C 0.358 175.173 174.900 -0.140 0.000 1.313 69 G CA -0.026 45.018 45.100 -0.093 0.000 0.830 69 G HN 0.763 nan 8.290 nan 0.000 0.506 70 G N 0.325 109.062 108.800 -0.105 0.000 2.672 70 G HA2 0.062 4.022 3.960 0.000 0.000 0.218 70 G HA3 0.062 4.022 3.960 0.000 0.000 0.218 70 G C 2.119 176.933 174.900 -0.142 0.000 1.238 70 G CA 3.179 48.216 45.100 -0.105 0.000 0.791 70 G HN 1.742 nan 8.290 nan 0.000 0.606 71 A N 0.920 123.656 122.820 -0.139 0.000 1.883 71 A HA -0.150 4.170 4.320 0.000 0.000 0.217 71 A C 2.458 179.891 177.584 -0.252 0.000 1.186 71 A CA 2.474 54.415 52.037 -0.159 0.000 0.624 71 A CB -0.652 18.269 19.000 -0.132 0.000 0.822 71 A HN 0.652 nan 8.150 nan 0.000 0.444 72 Q N -0.625 118.975 119.800 -0.333 0.000 2.124 72 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 72 Q C 1.540 177.068 176.000 -0.786 0.000 0.977 72 Q CA 1.508 56.946 55.803 -0.609 0.000 0.850 72 Q CB -0.635 27.721 28.738 -0.638 0.000 0.901 72 Q HN 0.579 nan 8.270 nan 0.000 0.429 73 N N 1.280 119.658 118.700 -0.535 0.000 2.149 73 N HA -0.137 4.603 4.740 0.000 0.000 0.188 73 N C 1.684 176.995 175.510 -0.332 0.000 1.019 73 N CA 1.246 53.914 53.050 -0.637 0.000 0.857 73 N CB -0.378 37.699 38.487 -0.683 0.000 0.997 73 N HN 0.291 nan 8.380 nan 0.000 0.426 74 R N 0.511 120.874 120.500 -0.228 0.000 2.073 74 R HA -0.090 4.250 4.340 0.000 0.000 0.234 74 R C 2.219 178.467 176.300 -0.085 0.000 1.134 74 R CA 1.757 57.795 56.100 -0.103 0.000 0.952 74 R CB -0.147 30.097 30.300 -0.092 0.000 0.850 74 R HN 0.403 nan 8.270 nan 0.000 0.433 75 S N -0.840 114.752 115.700 -0.181 0.000 2.436 75 S HA -0.095 4.375 4.470 0.000 0.000 0.228 75 S C 1.762 176.343 174.600 -0.032 0.000 1.014 75 S CA 0.459 58.582 58.200 -0.128 0.000 0.950 75 S CB -0.357 62.732 63.200 -0.185 0.000 0.784 75 S HN 0.301 nan 8.310 nan 0.000 0.504 76 Y N 2.842 123.104 120.300 -0.063 0.000 2.181 76 Y HA 0.002 4.552 4.550 0.000 0.000 0.288 76 Y C 3.087 179.036 175.900 0.081 0.000 1.146 76 Y CA 0.493 58.589 58.100 -0.006 0.000 1.164 76 Y CB -1.144 37.315 38.460 -0.001 0.000 0.982 76 Y HN 0.286 nan 8.280 nan 0.000 0.515 77 S N -0.122 115.756 115.700 0.296 0.000 2.356 77 S HA -0.216 4.254 4.470 0.000 0.000 0.223 77 S C 2.127 176.816 174.600 0.148 0.000 1.032 77 S CA 1.402 59.755 58.200 0.256 0.000 1.005 77 S CB -0.281 63.063 63.200 0.239 0.000 0.867 77 S HN 0.363 nan 8.310 nan 0.000 0.449 78 K N 0.955 121.413 120.400 0.096 0.000 2.001 78 K HA -0.165 4.155 4.320 0.000 0.000 0.214 78 K C 2.255 178.894 176.600 0.064 0.000 1.050 78 K CA 1.559 57.883 56.287 0.063 0.000 0.934 78 K CB -0.537 31.983 32.500 0.033 0.000 0.718 78 K HN 0.278 nan 8.250 nan 0.000 0.443 79 L N 1.399 122.662 121.223 0.067 0.000 1.990 79 L HA -0.221 4.119 4.340 0.000 0.000 0.213 79 L C 2.208 179.107 176.870 0.049 0.000 1.072 79 L CA 1.564 56.436 54.840 0.054 0.000 0.755 79 L CB -0.601 41.495 42.059 0.061 0.000 0.889 79 L HN 0.169 nan 8.230 nan 0.000 0.432 80 L N -0.835 120.424 121.223 0.061 0.000 2.027 80 L HA -0.184 4.156 4.340 0.000 0.000 0.206 80 L C 2.650 179.582 176.870 0.104 0.000 1.074 80 L CA 1.577 56.446 54.840 0.047 0.000 0.745 80 L CB -1.613 40.471 42.059 0.043 0.000 0.898 80 L HN 0.403 nan 8.230 nan 0.000 0.433 81 C N -0.603 118.761 119.300 0.106 0.000 2.432 81 C HA -0.014 4.446 4.460 0.000 0.000 0.280 81 C C 2.791 177.822 174.990 0.070 0.000 1.353 81 C CA 0.423 59.495 59.018 0.090 0.000 1.766 81 C CB -1.503 26.285 27.740 0.079 0.000 1.924 81 C HN 0.682 nan 8.230 nan 0.000 0.509 82 G N 0.595 109.434 108.800 0.064 0.000 2.484 82 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 82 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 82 G C 1.522 176.462 174.900 0.066 0.000 1.219 82 G CA 0.667 45.798 45.100 0.052 0.000 0.791 82 G HN 0.463 nan 8.290 nan 0.000 0.550 83 L N 0.102 121.377 121.223 0.087 0.000 1.997 83 L HA -0.143 4.197 4.340 0.000 0.000 0.216 83 L C 2.998 179.964 176.870 0.161 0.000 1.074 83 L CA 1.065 55.986 54.840 0.134 0.000 0.763 83 L CB -0.419 41.736 42.059 0.160 0.000 0.890 83 L HN 0.199 nan 8.230 nan 0.000 0.434 84 L N -1.047 120.277 121.223 0.169 0.000 2.042 84 L HA -0.250 4.090 4.340 0.000 0.000 0.210 84 L C 2.784 179.684 176.870 0.050 0.000 1.076 84 L CA 1.251 56.179 54.840 0.146 0.000 0.749 84 L CB -0.798 41.353 42.059 0.153 0.000 0.893 84 L HN 0.305 nan 8.230 nan 0.000 0.432 85 A N -0.443 122.400 122.820 0.037 0.000 1.873 85 A HA -0.233 4.087 4.320 0.000 0.000 0.215 85 A C 2.281 179.863 177.584 -0.004 0.000 1.186 85 A CA 1.656 53.695 52.037 0.004 0.000 0.616 85 A CB -0.498 18.504 19.000 0.003 0.000 0.823 85 A HN 0.420 nan 8.150 nan 0.000 0.442 86 E N -0.902 119.307 120.200 0.014 0.000 2.077 86 E HA -0.195 4.155 4.350 0.000 0.000 0.193 86 E C 2.168 178.758 176.600 -0.016 0.000 0.989 86 E CA 0.994 57.398 56.400 0.006 0.000 0.800 86 E CB 0.052 29.767 29.700 0.025 0.000 0.746 86 E HN 0.356 nan 8.360 nan 0.000 0.452 87 R N -0.454 120.027 120.500 -0.032 0.000 2.146 87 R HA 0.119 4.459 4.340 0.000 0.000 0.206 87 R C 2.136 178.321 176.300 -0.193 0.000 1.049 87 R CA 0.453 56.478 56.100 -0.125 0.000 1.029 87 R CB -0.119 30.052 30.300 -0.214 0.000 0.949 87 R HN 0.242 nan 8.270 nan 0.000 0.471 88 L N 0.302 121.423 121.223 -0.171 0.000 2.640 88 L HA 0.297 4.637 4.340 0.000 0.000 0.230 88 L C -0.029 176.787 176.870 -0.090 0.000 1.123 88 L CA -0.166 54.579 54.840 -0.158 0.000 0.900 88 L CB 0.038 42.006 42.059 -0.153 0.000 1.146 88 L HN 0.035 nan 8.230 nan 0.000 0.484 89 R N 0.907 121.366 120.500 -0.067 0.000 3.333 89 R HA -0.147 4.194 4.340 0.000 0.000 0.256 89 R C -0.446 175.822 176.300 -0.054 0.000 1.010 89 R CA 0.455 56.524 56.100 -0.052 0.000 0.680 89 R CB -1.883 28.386 30.300 -0.051 0.000 1.102 89 R HN 0.317 nan 8.270 nan 0.000 0.440 90 I N -0.232 120.307 120.570 -0.052 0.000 2.392 90 I HA 0.154 4.324 4.170 0.000 0.000 0.295 90 I C 0.988 177.060 176.117 -0.074 0.000 0.985 90 I CA -0.577 60.682 61.300 -0.069 0.000 1.221 90 I CB 1.852 39.817 38.000 -0.059 0.000 1.366 90 I HN 0.057 nan 8.210 nan 0.000 0.467 91 S N 7.266 122.903 115.700 -0.106 0.000 2.528 91 S HA 0.223 4.693 4.470 0.000 0.000 0.277 91 S C -1.092 173.434 174.600 -0.123 0.000 1.297 91 S CA -1.348 56.790 58.200 -0.103 0.000 1.052 91 S CB 0.826 63.955 63.200 -0.119 0.000 0.917 91 S HN 0.457 nan 8.310 nan 0.000 0.492 92 P HA -0.136 nan 4.420 nan 0.000 0.221 92 P C 0.606 177.853 177.300 -0.088 0.000 1.145 92 P CA 1.044 64.111 63.100 -0.054 0.000 0.795 92 P CB -0.105 31.588 31.700 -0.011 0.000 0.775 93 D N -0.771 119.555 120.400 -0.124 0.000 2.328 93 D HA -0.071 4.569 4.640 0.000 0.000 0.226 93 D C 1.021 177.088 176.300 -0.388 0.000 1.066 93 D CA 0.095 54.010 54.000 -0.141 0.000 0.861 93 D CB -0.359 40.398 40.800 -0.072 0.000 0.912 93 D HN 0.195 nan 8.370 nan 0.000 0.521 94 R N 0.168 120.322 120.500 -0.577 0.000 2.748 94 R HA 0.360 4.700 4.340 0.000 0.000 0.395 94 R C -1.051 174.706 176.300 -0.905 0.000 1.128 94 R CA -0.216 55.120 56.100 -1.274 0.000 1.042 94 R CB 1.464 31.230 30.300 -0.890 0.000 1.392 94 R HN -0.054 nan 8.270 nan 0.000 0.582 95 V N 1.309 120.939 119.914 -0.473 0.000 2.623 95 V HA 0.372 4.492 4.120 0.000 0.000 0.304 95 V C -1.234 174.908 176.094 0.080 0.000 1.054 95 V CA -0.883 61.349 62.300 -0.114 0.000 0.882 95 V CB 2.102 33.907 31.823 -0.030 0.000 1.002 95 V HN 0.124 nan 8.190 nan 0.000 0.424 96 Y N 4.578 125.002 120.300 0.207 0.000 2.429 96 Y HA 0.725 5.275 4.550 0.000 0.000 0.342 96 Y C -0.009 175.912 175.900 0.034 0.000 1.004 96 Y CA -1.766 56.417 58.100 0.138 0.000 1.075 96 Y CB 2.039 40.573 38.460 0.124 0.000 1.214 96 Y HN 0.444 nan 8.280 nan 0.000 0.455 97 I N 3.477 124.124 120.570 0.128 0.000 2.468 97 I HA 0.296 4.466 4.170 0.000 0.000 0.285 97 I C -0.694 175.183 176.117 -0.401 0.000 1.039 97 I CA -0.489 60.731 61.300 -0.133 0.000 1.074 97 I CB 1.475 39.357 38.000 -0.197 0.000 1.228 97 I HN 0.528 nan 8.210 nan 0.000 0.436 98 N N 5.385 123.848 118.700 -0.395 0.000 2.455 98 N HA 0.395 5.135 4.740 0.000 0.000 0.280 98 N C -1.511 173.492 175.510 -0.844 0.000 1.055 98 N CA -0.553 52.168 53.050 -0.548 0.000 0.961 98 N CB 1.149 39.405 38.487 -0.384 0.000 1.121 98 N HN 0.363 nan 8.380 nan 0.000 0.476 99 Y N 2.084 122.059 120.300 -0.541 0.000 2.331 99 Y HA 0.285 4.835 4.550 0.000 0.000 0.338 99 Y C -0.777 174.722 175.900 -0.669 0.000 0.976 99 Y CA -0.572 57.270 58.100 -0.430 0.000 1.137 99 Y CB 0.640 39.004 38.460 -0.160 0.000 1.172 99 Y HN 0.434 nan 8.280 nan 0.000 0.478 100 Y N 1.843 122.093 120.300 -0.084 0.000 2.447 100 Y HA 0.182 4.732 4.550 -0.000 0.000 0.325 100 Y C -0.107 175.785 175.900 -0.013 0.000 0.976 100 Y CA -1.624 56.395 58.100 -0.135 0.000 1.280 100 Y CB 0.889 39.076 38.460 -0.456 0.000 1.104 100 Y HN 0.518 nan 8.280 nan 0.000 0.486 101 D N 3.926 124.407 120.400 0.135 0.000 2.348 101 D HA 0.065 4.705 4.640 0.000 0.000 0.259 101 D C -0.293 176.084 176.300 0.128 0.000 1.296 101 D CA -0.023 54.043 54.000 0.109 0.000 0.931 101 D CB 0.428 41.271 40.800 0.072 0.000 1.067 101 D HN 0.369 nan 8.370 nan 0.000 0.503 102 M N 3.485 123.170 119.600 0.141 0.000 2.228 102 M HA 0.122 4.602 4.480 0.000 0.000 0.351 102 M C -0.139 176.218 176.300 0.096 0.000 1.233 102 M CA -0.260 55.126 55.300 0.143 0.000 1.129 102 M CB 0.534 33.232 32.600 0.164 0.000 1.604 102 M HN 0.251 nan 8.290 nan 0.000 0.457 103 N N 2.798 121.553 118.700 0.092 0.000 2.426 103 N HA 0.583 5.323 4.740 0.000 0.000 0.257 103 N C -1.106 174.453 175.510 0.083 0.000 1.002 103 N CA -0.349 52.744 53.050 0.072 0.000 0.942 103 N CB 0.822 39.347 38.487 0.063 0.000 1.112 103 N HN 0.761 nan 8.380 nan 0.000 0.499 104 A N 3.296 126.164 122.820 0.079 0.000 2.520 104 A HA 0.449 4.769 4.320 0.000 0.000 0.235 104 A C 1.334 178.976 177.584 0.097 0.000 1.065 104 A CA 0.533 52.640 52.037 0.118 0.000 0.764 104 A CB -0.564 18.497 19.000 0.103 0.000 1.002 104 A HN 1.782 nan 8.150 nan 0.000 0.502 105 A N 0.916 123.799 122.820 0.104 0.000 3.645 105 A HA -0.108 4.212 4.320 0.000 0.000 0.235 105 A C 1.260 178.880 177.584 0.060 0.000 0.973 105 A CA 1.200 53.277 52.037 0.067 0.000 1.703 105 A CB -1.952 17.079 19.000 0.051 0.000 0.886 105 A HN 1.535 nan 8.150 nan 0.000 0.780 106 S N -0.508 115.238 115.700 0.076 0.000 2.663 106 S HA 0.499 4.969 4.470 0.000 0.000 0.243 106 S C -0.179 174.469 174.600 0.081 0.000 1.009 106 S CA 0.598 58.837 58.200 0.065 0.000 0.988 106 S CB 0.708 63.944 63.200 0.060 0.000 0.896 106 S HN 0.877 nan 8.310 nan 0.000 0.502 107 V N 1.434 121.416 119.914 0.113 0.000 2.483 107 V HA 0.716 4.836 4.120 0.000 0.000 0.297 107 V C 0.306 176.452 176.094 0.087 0.000 1.027 107 V CA -0.757 61.633 62.300 0.150 0.000 0.855 107 V CB 1.536 33.540 31.823 0.303 0.000 0.995 107 V HN 0.309 nan 8.190 nan 0.000 0.424 108 G N 2.916 111.748 108.800 0.053 0.000 2.388 108 G HA2 0.642 4.602 3.960 0.000 0.000 0.330 108 G HA3 0.642 4.602 3.960 0.000 0.000 0.330 108 G C -1.705 173.223 174.900 0.047 0.000 1.142 108 G CA -0.571 44.526 45.100 -0.006 0.000 0.908 108 G HN 0.858 nan 8.290 nan 0.000 0.473 109 W N 2.772 123.899 121.300 -0.289 0.000 3.707 109 W HA 0.420 5.080 4.660 -0.000 0.000 0.294 109 W C -0.018 176.365 176.519 -0.225 0.000 1.248 109 W CA -0.781 56.416 57.345 -0.246 0.000 1.217 109 W CB 0.864 30.102 29.460 -0.370 0.000 1.306 109 W HN 0.767 nan 8.180 nan 0.000 0.532 110 N N 4.851 122.942 118.700 -1.014 0.000 2.686 110 N HA -0.344 4.396 4.740 0.000 0.000 0.261 110 N C 0.079 175.298 175.510 -0.485 0.000 1.001 110 N CA 1.673 54.115 53.050 -1.013 0.000 0.764 110 N CB -0.821 36.513 38.487 -1.922 0.000 0.898 110 N HN 0.871 nan 8.380 nan 0.000 0.544 111 N N -1.269 117.250 118.700 -0.301 0.000 2.782 111 N HA -0.206 4.534 4.740 0.000 0.000 0.251 111 N C -0.543 174.892 175.510 -0.124 0.000 1.101 111 N CA 1.375 54.318 53.050 -0.179 0.000 0.764 111 N CB -0.976 37.415 38.487 -0.159 0.000 1.122 111 N HN 0.594 nan 8.380 nan 0.000 0.561 112 S N -2.376 113.251 115.700 -0.122 0.000 3.127 112 S HA 0.766 5.236 4.470 0.000 0.000 0.314 112 S C -1.346 173.198 174.600 -0.094 0.000 1.238 112 S CA 0.103 58.256 58.200 -0.077 0.000 1.074 112 S CB 0.987 64.159 63.200 -0.047 0.000 1.417 112 S HN 0.449 nan 8.310 nan 0.000 0.597 113 T N -0.269 114.231 114.554 -0.090 0.000 2.896 113 T HA 0.749 5.099 4.350 0.000 0.000 0.297 113 T C -0.861 173.757 174.700 -0.137 0.000 1.108 113 T CA -0.530 61.497 62.100 -0.121 0.000 1.004 113 T CB 0.562 69.419 68.868 -0.017 0.000 1.159 113 T HN 0.288 nan 8.240 nan 0.000 0.499 114 F N 1.902 121.891 119.950 0.066 0.000 2.480 114 F HA 0.542 5.069 4.527 -0.000 0.000 0.319 114 F C 1.738 177.543 175.800 0.009 0.000 1.230 114 F CA 0.603 58.608 58.000 0.009 0.000 1.285 114 F CB -0.317 38.643 39.000 -0.066 0.000 1.208 114 F HN 1.257 nan 8.300 nan 0.000 0.579 115 A N 0.000 122.944 122.820 0.206 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.103 52.037 0.110 0.000 0.836 115 A CB 0.000 19.051 19.000 0.085 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486