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 1gd7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTPLEAFQIL DLRVGRVLRA EPHEKARKPS YKLWVDLGPL GVKQSSAQIT DATA SEQUENCE ELYRPEDLVG RLVVCAVNLG AKRVAGFLSE VLVLGVPDEA GRVVLLAPDR DATA SEQUENCE EVPLGGKVF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N 2.971 117.539 114.554 0.023 0.000 2.869 2 T HA 0.341 4.691 4.350 -0.000 0.000 0.295 2 T C -2.098 172.625 174.700 0.038 0.000 0.987 2 T CA -1.321 60.795 62.100 0.026 0.000 1.109 2 T CB 1.232 70.116 68.868 0.026 0.000 0.932 2 T HN 0.157 nan 8.240 nan 0.000 0.518 3 P HA -0.054 nan 4.420 nan 0.000 0.219 3 P C 1.566 178.916 177.300 0.084 0.000 1.146 3 P CA 0.464 63.593 63.100 0.048 0.000 0.808 3 P CB 0.141 31.852 31.700 0.019 0.000 0.779 4 L N -0.393 120.872 121.223 0.070 0.000 2.109 4 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 4 L C 1.926 178.881 176.870 0.142 0.000 1.086 4 L CA 1.930 56.835 54.840 0.108 0.000 0.760 4 L CB -0.458 41.640 42.059 0.064 0.000 0.910 4 L HN 0.021 nan 8.230 nan 0.000 0.437 5 E N -0.365 119.889 120.200 0.091 0.000 2.152 5 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 5 E C 2.198 178.843 176.600 0.075 0.000 0.983 5 E CA 1.026 57.468 56.400 0.070 0.000 0.818 5 E CB -0.006 29.720 29.700 0.044 0.000 0.758 5 E HN 0.563 nan 8.360 nan 0.000 0.467 6 A N 0.690 123.565 122.820 0.091 0.000 1.902 6 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 6 A C 1.957 179.617 177.584 0.127 0.000 1.181 6 A CA 1.060 53.151 52.037 0.089 0.000 0.623 6 A CB -0.694 18.360 19.000 0.090 0.000 0.818 6 A HN 0.347 nan 8.150 nan 0.000 0.443 7 F N 0.786 120.743 119.950 0.013 0.000 2.134 7 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 7 F C 2.471 178.285 175.800 0.022 0.000 1.097 7 F CA 2.137 60.148 58.000 0.018 0.000 1.264 7 F CB -0.521 38.491 39.000 0.021 0.000 1.001 7 F HN 0.332 nan 8.300 nan 0.000 0.479 8 Q N -0.031 119.778 119.800 0.015 0.000 2.079 8 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 8 Q C 2.353 178.295 176.000 -0.097 0.000 0.974 8 Q CA 2.068 57.826 55.803 -0.075 0.000 0.840 8 Q CB -0.207 28.541 28.738 0.017 0.000 0.898 8 Q HN 0.472 nan 8.270 nan 0.000 0.430 9 I N 0.306 120.848 120.570 -0.047 0.000 2.286 9 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 9 I C 1.082 177.162 176.117 -0.062 0.000 1.104 9 I CA 0.255 61.530 61.300 -0.041 0.000 1.397 9 I CB -0.002 37.991 38.000 -0.012 0.000 1.072 9 I HN 0.199 nan 8.210 nan 0.000 0.417 10 L N 2.144 123.324 121.223 -0.071 0.000 2.490 10 L HA -0.033 4.306 4.340 -0.000 0.000 0.274 10 L C -0.355 176.443 176.870 -0.121 0.000 1.201 10 L CA 0.516 55.313 54.840 -0.073 0.000 0.869 10 L CB 0.304 42.339 42.059 -0.041 0.000 1.123 10 L HN 0.132 nan 8.230 nan 0.000 0.484 11 D N 5.536 125.888 120.400 -0.080 0.000 2.460 11 D HA 0.337 4.976 4.640 -0.000 0.000 0.232 11 D C -0.769 175.498 176.300 -0.054 0.000 1.079 11 D CA -0.247 53.706 54.000 -0.078 0.000 0.864 11 D CB 0.671 41.438 40.800 -0.055 0.000 1.048 11 D HN 0.296 nan 8.370 nan 0.000 0.523 12 L N 4.297 125.486 121.223 -0.058 0.000 2.296 12 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 12 L C 0.537 177.406 176.870 -0.001 0.000 1.023 12 L CA -0.827 54.001 54.840 -0.020 0.000 0.812 12 L CB 1.229 43.286 42.059 -0.004 0.000 1.223 12 L HN 0.088 nan 8.230 nan 0.000 0.421 13 R N 2.235 122.738 120.500 0.006 0.000 2.888 13 R HA 0.651 4.991 4.340 -0.000 0.000 0.266 13 R C -1.065 175.247 176.300 0.020 0.000 1.020 13 R CA -0.987 55.122 56.100 0.015 0.000 0.963 13 R CB 2.206 32.510 30.300 0.007 0.000 1.197 13 R HN 0.228 nan 8.270 nan 0.000 0.481 14 V N 0.791 120.722 119.914 0.027 0.000 2.439 14 V HA 0.701 4.821 4.120 -0.000 0.000 0.282 14 V C 0.586 176.693 176.094 0.022 0.000 1.039 14 V CA -0.307 62.008 62.300 0.026 0.000 0.913 14 V CB 1.496 33.339 31.823 0.034 0.000 0.983 14 V HN 0.919 nan 8.190 nan 0.000 0.460 15 G N 3.926 112.738 108.800 0.019 0.000 2.680 15 G HA2 0.729 4.689 3.960 -0.000 0.000 0.290 15 G HA3 0.729 4.689 3.960 -0.000 0.000 0.290 15 G C -1.346 173.568 174.900 0.024 0.000 1.355 15 G CA -0.954 44.159 45.100 0.022 0.000 0.903 15 G HN 0.669 nan 8.290 nan 0.000 0.474 16 R N 0.421 120.939 120.500 0.031 0.000 2.476 16 R HA 0.549 4.889 4.340 -0.000 0.000 0.305 16 R C -0.969 175.359 176.300 0.047 0.000 0.965 16 R CA -0.514 55.606 56.100 0.032 0.000 0.867 16 R CB 1.852 32.169 30.300 0.029 0.000 1.176 16 R HN 0.330 nan 8.270 nan 0.000 0.447 17 V N 6.778 126.720 119.914 0.046 0.000 2.529 17 V HA 0.037 4.157 4.120 -0.000 0.000 0.292 17 V C 1.008 177.144 176.094 0.071 0.000 1.028 17 V CA 0.350 62.694 62.300 0.072 0.000 1.074 17 V CB 1.099 32.957 31.823 0.058 0.000 0.958 17 V HN 0.835 nan 8.190 nan 0.000 0.481 18 L N 4.213 125.496 121.223 0.101 0.000 2.781 18 L HA 0.415 4.755 4.340 -0.000 0.000 0.245 18 L C 0.840 177.729 176.870 0.033 0.000 1.118 18 L CA 0.182 55.057 54.840 0.057 0.000 0.918 18 L CB 0.353 42.442 42.059 0.049 0.000 1.246 18 L HN 0.594 nan 8.230 nan 0.000 0.526 19 R N 0.820 121.389 120.500 0.115 0.000 2.522 19 R HA 0.658 4.998 4.340 -0.000 0.000 0.273 19 R C -1.872 174.597 176.300 0.281 0.000 1.133 19 R CA -0.241 55.898 56.100 0.065 0.000 0.969 19 R CB 2.002 32.153 30.300 -0.248 0.000 1.235 19 R HN -0.051 nan 8.270 nan 0.000 0.433 20 A N 4.037 126.934 122.820 0.128 0.000 2.359 20 A HA 0.623 4.943 4.320 -0.000 0.000 0.303 20 A C -1.238 176.349 177.584 0.005 0.000 1.066 20 A CA -0.644 51.452 52.037 0.099 0.000 0.730 20 A CB 1.459 20.441 19.000 -0.030 0.000 1.211 20 A HN 0.759 nan 8.150 nan 0.000 0.439 21 E N 2.870 123.098 120.200 0.045 0.000 2.356 21 E HA 0.423 4.773 4.350 -0.000 0.000 0.275 21 E C -2.962 173.620 176.600 -0.030 0.000 0.904 21 E CA -2.200 54.193 56.400 -0.013 0.000 0.757 21 E CB 2.821 32.581 29.700 0.100 0.000 1.232 21 E HN 0.457 nan 8.360 nan 0.000 0.442 22 P HA -0.020 nan 4.420 nan 0.000 0.271 22 P C -0.483 176.911 177.300 0.157 0.000 1.233 22 P CA 0.083 63.259 63.100 0.127 0.000 0.764 22 P CB 0.365 32.119 31.700 0.089 0.000 0.825 23 H N 3.063 122.161 119.070 0.047 0.000 2.588 23 H HA 0.060 4.616 4.556 -0.000 0.000 0.223 23 H C 1.365 176.694 175.328 0.003 0.000 1.804 23 H CA -0.327 55.697 56.048 -0.040 0.000 1.269 23 H CB -0.435 29.259 29.762 -0.114 0.000 1.670 23 H HN 0.490 nan 8.280 nan 0.000 0.539 24 E N 1.847 122.083 120.200 0.059 0.000 2.331 24 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 24 E C 0.723 177.263 176.600 -0.099 0.000 1.008 24 E CA 0.957 57.351 56.400 -0.011 0.000 0.843 24 E CB 0.281 29.997 29.700 0.026 0.000 0.761 24 E HN 0.506 nan 8.360 nan 0.000 0.507 25 K N 0.620 120.906 120.400 -0.190 0.000 2.155 25 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 25 K C 0.937 177.352 176.600 -0.308 0.000 1.052 25 K CA 0.710 56.870 56.287 -0.213 0.000 0.948 25 K CB 0.005 32.425 32.500 -0.133 0.000 0.728 25 K HN 0.101 nan 8.250 nan 0.000 0.448 26 A N 1.523 124.016 122.820 -0.546 0.000 2.440 26 A HA 0.088 4.408 4.320 -0.000 0.000 0.251 26 A C 0.973 178.460 177.584 -0.162 0.000 1.089 26 A CA -0.277 51.555 52.037 -0.341 0.000 0.779 26 A CB 0.581 19.377 19.000 -0.340 0.000 1.022 26 A HN 0.087 nan 8.150 nan 0.000 0.492 27 R N 1.046 121.488 120.500 -0.097 0.000 2.092 27 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 27 R C 0.244 176.515 176.300 -0.049 0.000 1.119 27 R CA 1.287 57.352 56.100 -0.059 0.000 0.970 27 R CB -0.207 30.070 30.300 -0.039 0.000 0.864 27 R HN 0.721 nan 8.270 nan 0.000 0.440 28 K N 1.679 122.051 120.400 -0.046 0.000 2.285 28 K HA 0.195 4.515 4.320 -0.000 0.000 0.286 28 K C -2.383 174.190 176.600 -0.046 0.000 1.072 28 K CA -2.011 54.254 56.287 -0.037 0.000 0.913 28 K CB 1.143 33.628 32.500 -0.026 0.000 1.067 28 K HN -0.106 nan 8.250 nan 0.000 0.479 29 P HA -0.147 nan 4.420 nan 0.000 0.255 29 P C -1.115 176.124 177.300 -0.101 0.000 1.151 29 P CA 0.622 63.683 63.100 -0.064 0.000 0.767 29 P CB 0.372 32.032 31.700 -0.066 0.000 0.736 30 S N 2.444 118.098 115.700 -0.076 0.000 2.656 30 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 30 S C -1.485 173.158 174.600 0.072 0.000 1.168 30 S CA -0.930 57.220 58.200 -0.082 0.000 0.817 30 S CB 1.275 64.488 63.200 0.022 0.000 1.146 30 S HN 0.281 nan 8.310 nan 0.000 0.475 31 Y N 0.058 120.373 120.300 0.025 0.000 2.485 31 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 31 Y C 0.160 175.979 175.900 -0.135 0.000 0.998 31 Y CA -1.264 56.828 58.100 -0.013 0.000 1.059 31 Y CB 2.058 40.524 38.460 0.010 0.000 1.234 31 Y HN 0.454 nan 8.280 nan 0.000 0.461 32 K N 3.975 124.295 120.400 -0.132 0.000 2.276 32 K HA 0.475 4.795 4.320 -0.000 0.000 0.285 32 K C -1.142 175.293 176.600 -0.274 0.000 1.062 32 K CA -0.224 55.660 56.287 -0.672 0.000 0.918 32 K CB 0.869 32.625 32.500 -1.240 0.000 1.055 32 K HN 0.449 nan 8.250 nan 0.000 0.477 33 L N 2.472 123.566 121.223 -0.215 0.000 2.354 33 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 33 L C -0.636 176.190 176.870 -0.073 0.000 1.005 33 L CA -0.990 53.869 54.840 0.032 0.000 0.819 33 L CB 1.713 43.816 42.059 0.073 0.000 1.311 33 L HN 0.496 nan 8.230 nan 0.000 0.423 34 W N 2.663 124.016 121.300 0.089 0.000 2.475 34 W HA 0.546 5.206 4.660 -0.000 0.000 0.320 34 W C -1.200 175.344 176.519 0.041 0.000 1.022 34 W CA -0.540 56.852 57.345 0.078 0.000 1.240 34 W CB 2.222 31.719 29.460 0.061 0.000 1.328 34 W HN 0.099 nan 8.180 nan 0.000 0.439 35 V N 2.726 122.742 119.914 0.169 0.000 2.417 35 V HA 0.087 4.207 4.120 -0.000 0.000 0.291 35 V C -0.129 176.019 176.094 0.089 0.000 1.024 35 V CA -0.559 61.806 62.300 0.108 0.000 0.861 35 V CB 1.915 33.771 31.823 0.055 0.000 0.985 35 V HN 0.331 nan 8.190 nan 0.000 0.436 36 D N 4.355 124.801 120.400 0.078 0.000 2.339 36 D HA 0.291 4.931 4.640 -0.000 0.000 0.241 36 D C 0.052 176.375 176.300 0.038 0.000 1.183 36 D CA 0.005 54.039 54.000 0.058 0.000 0.859 36 D CB 1.117 41.947 40.800 0.050 0.000 1.067 36 D HN 0.468 nan 8.370 nan 0.000 0.484 37 L N 4.140 125.381 121.223 0.030 0.000 3.034 37 L HA 0.340 4.679 4.340 -0.000 0.000 0.245 37 L C 1.708 178.588 176.870 0.016 0.000 1.295 37 L CA -0.267 54.585 54.840 0.020 0.000 1.068 37 L CB 0.007 42.074 42.059 0.013 0.000 1.426 37 L HN 0.716 nan 8.230 nan 0.000 0.531 38 G N 1.787 110.598 108.800 0.018 0.000 2.665 38 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.326 38 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.326 38 G C -0.971 173.935 174.900 0.010 0.000 1.231 38 G CA 0.421 45.529 45.100 0.014 0.000 0.992 38 G HN 0.384 nan 8.290 nan 0.000 0.549 39 P HA 0.052 nan 4.420 nan 0.000 0.225 39 P C 1.874 179.174 177.300 0.000 0.000 1.148 39 P CA 1.213 64.314 63.100 0.002 0.000 0.779 39 P CB -0.024 31.675 31.700 -0.002 0.000 0.780 40 L N -1.305 119.919 121.223 0.001 0.000 2.418 40 L HA 0.245 4.585 4.340 -0.000 0.000 0.218 40 L C 1.619 178.491 176.870 0.004 0.000 1.125 40 L CA 1.330 56.169 54.840 -0.001 0.000 0.835 40 L CB -1.301 40.756 42.059 -0.003 0.000 0.953 40 L HN 0.166 nan 8.230 nan 0.000 0.454 41 G N -0.982 107.824 108.800 0.011 0.000 2.584 41 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.229 41 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.229 41 G C -0.515 174.403 174.900 0.029 0.000 1.320 41 G CA -0.508 44.603 45.100 0.019 0.000 0.891 41 G HN -0.067 nan 8.290 nan 0.000 0.573 42 V N 1.143 121.083 119.914 0.043 0.000 2.461 42 V HA 0.639 4.759 4.120 -0.000 0.000 0.275 42 V C 0.334 176.453 176.094 0.041 0.000 1.047 42 V CA 0.144 62.487 62.300 0.071 0.000 0.955 42 V CB 1.343 33.239 31.823 0.121 0.000 0.988 42 V HN 0.750 nan 8.190 nan 0.000 0.471 43 K N 3.378 123.792 120.400 0.024 0.000 2.371 43 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 43 K C -0.575 175.978 176.600 -0.079 0.000 0.934 43 K CA -0.528 55.738 56.287 -0.036 0.000 0.798 43 K CB 2.057 34.536 32.500 -0.035 0.000 1.204 43 K HN 0.696 nan 8.250 nan 0.000 0.427 44 Q N 0.515 120.197 119.800 -0.197 0.000 2.193 44 Q HA 0.719 5.059 4.340 -0.000 0.000 0.246 44 Q C -0.763 175.126 176.000 -0.186 0.000 0.959 44 Q CA -0.922 54.693 55.803 -0.314 0.000 0.904 44 Q CB 1.826 30.159 28.738 -0.676 0.000 1.238 44 Q HN 0.719 nan 8.270 nan 0.000 0.469 45 S N -0.751 114.917 115.700 -0.052 0.000 2.542 45 S HA 0.355 4.825 4.470 -0.000 0.000 0.276 45 S C -1.175 173.505 174.600 0.132 0.000 1.148 45 S CA -0.928 57.288 58.200 0.026 0.000 0.886 45 S CB 1.738 64.937 63.200 -0.001 0.000 1.109 45 S HN 0.385 nan 8.310 nan 0.000 0.458 46 S N 1.198 116.982 115.700 0.139 0.000 2.420 46 S HA 0.723 5.193 4.470 -0.000 0.000 0.313 46 S C -0.086 174.554 174.600 0.066 0.000 1.079 46 S CA -0.289 57.983 58.200 0.119 0.000 1.104 46 S CB -0.019 63.307 63.200 0.210 0.000 0.969 46 S HN 1.272 nan 8.310 nan 0.000 0.471 47 A N 4.592 127.439 122.820 0.045 0.000 2.330 47 A HA 0.540 4.860 4.320 -0.000 0.000 0.327 47 A C 0.065 177.616 177.584 -0.054 0.000 1.155 47 A CA -0.724 51.317 52.037 0.007 0.000 0.803 47 A CB 0.791 19.798 19.000 0.011 0.000 1.208 47 A HN 0.804 nan 8.150 nan 0.000 0.477 48 Q N 2.537 122.300 119.800 -0.063 0.000 3.122 48 Q HA 0.204 4.544 4.340 -0.000 0.000 0.360 48 Q C -0.028 175.904 176.000 -0.114 0.000 1.300 48 Q CA 0.131 55.871 55.803 -0.104 0.000 0.982 48 Q CB -0.566 28.140 28.738 -0.053 0.000 1.534 48 Q HN 0.788 nan 8.270 nan 0.000 0.474 49 I N -2.640 117.820 120.570 -0.183 0.000 3.654 49 I HA 0.164 4.333 4.170 -0.000 0.000 0.337 49 I C 1.147 177.173 176.117 -0.152 0.000 1.568 49 I CA -0.367 60.904 61.300 -0.048 0.000 1.115 49 I CB 0.096 38.094 38.000 -0.004 0.000 1.300 49 I HN -0.071 nan 8.210 nan 0.000 0.471 50 T N -1.411 112.872 114.554 -0.452 0.000 2.833 50 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 50 T C 0.669 175.320 174.700 -0.082 0.000 1.054 50 T CA 0.847 62.643 62.100 -0.506 0.000 1.135 50 T CB -0.562 68.072 68.868 -0.391 0.000 0.869 50 T HN 0.602 nan 8.240 nan 0.000 0.466 51 E N 1.773 121.943 120.200 -0.050 0.000 2.229 51 E HA 0.567 4.917 4.350 -0.000 0.000 0.283 51 E C 0.285 176.845 176.600 -0.067 0.000 1.030 51 E CA -0.341 56.040 56.400 -0.032 0.000 0.836 51 E CB 0.967 30.646 29.700 -0.034 0.000 1.068 51 E HN 0.250 nan 8.360 nan 0.000 0.401 52 L N 0.723 121.861 121.223 -0.141 0.000 3.803 52 L HA -0.272 4.068 4.340 -0.000 0.000 0.407 52 L C -0.640 175.864 176.870 -0.610 0.000 0.735 52 L CA 1.013 55.622 54.840 -0.385 0.000 2.621 52 L CB -1.591 40.149 42.059 -0.532 0.000 1.075 52 L HN 0.611 nan 8.230 nan 0.000 0.644 53 Y N -0.181 120.174 120.300 0.093 0.000 2.442 53 Y HA 0.698 5.248 4.550 -0.000 0.000 0.344 53 Y C 0.467 176.530 175.900 0.271 0.000 0.976 53 Y CA -0.967 57.230 58.100 0.161 0.000 1.040 53 Y CB 1.418 39.990 38.460 0.187 0.000 1.228 53 Y HN -0.136 nan 8.280 nan 0.000 0.451 54 R N 2.862 123.549 120.500 0.312 0.000 2.589 54 R HA 0.352 4.692 4.340 -0.000 0.000 0.293 54 R C -2.119 174.202 176.300 0.034 0.000 0.963 54 R CA -2.641 53.559 56.100 0.166 0.000 0.905 54 R CB 1.520 31.871 30.300 0.085 0.000 1.144 54 R HN 0.372 nan 8.270 nan 0.000 0.459 55 P HA -0.235 nan 4.420 nan 0.000 0.219 55 P C 0.371 177.618 177.300 -0.089 0.000 1.158 55 P CA 1.619 64.552 63.100 -0.278 0.000 0.895 55 P CB 0.430 31.923 31.700 -0.346 0.000 0.792 56 E N -0.943 119.226 120.200 -0.051 0.000 2.153 56 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 56 E C 1.697 178.308 176.600 0.018 0.000 0.988 56 E CA 1.187 57.578 56.400 -0.016 0.000 0.811 56 E CB -0.794 28.900 29.700 -0.010 0.000 0.746 56 E HN 0.378 nan 8.360 nan 0.000 0.466 57 D N 0.218 120.650 120.400 0.053 0.000 2.149 57 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 57 D C 1.993 178.347 176.300 0.090 0.000 0.972 57 D CA 0.692 54.748 54.000 0.094 0.000 0.835 57 D CB -0.039 40.861 40.800 0.167 0.000 0.966 57 D HN 0.203 nan 8.370 nan 0.000 0.476 58 L N 0.903 122.174 121.223 0.080 0.000 2.093 58 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 58 L C 0.937 177.825 176.870 0.030 0.000 1.085 58 L CA 0.323 55.190 54.840 0.044 0.000 0.755 58 L CB -0.333 41.754 42.059 0.046 0.000 0.904 58 L HN -0.179 nan 8.230 nan 0.000 0.435 59 V N 1.479 121.406 119.914 0.022 0.000 2.509 59 V HA 0.117 4.237 4.120 -0.000 0.000 0.297 59 V C 1.283 177.388 176.094 0.019 0.000 1.014 59 V CA 1.273 63.584 62.300 0.018 0.000 1.127 59 V CB 0.015 31.837 31.823 -0.001 0.000 0.925 59 V HN 0.675 nan 8.190 nan 0.000 0.480 60 G N 4.513 113.326 108.800 0.022 0.000 2.175 60 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 60 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 60 G C 0.121 175.034 174.900 0.022 0.000 0.982 60 G CA 0.218 45.330 45.100 0.020 0.000 0.641 60 G HN 0.996 nan 8.290 nan 0.000 0.527 61 R N 0.105 120.618 120.500 0.023 0.000 2.536 61 R HA 0.790 5.130 4.340 -0.000 0.000 0.279 61 R C 0.227 176.535 176.300 0.014 0.000 1.001 61 R CA -0.976 55.135 56.100 0.019 0.000 1.027 61 R CB 0.873 31.184 30.300 0.019 0.000 1.096 61 R HN 0.136 nan 8.270 nan 0.000 0.502 62 L N 2.543 123.774 121.223 0.014 0.000 2.380 62 L HA 0.406 4.746 4.340 -0.000 0.000 0.273 62 L C -0.458 176.412 176.870 0.000 0.000 1.138 62 L CA -0.585 54.262 54.840 0.012 0.000 0.832 62 L CB 1.304 43.373 42.059 0.017 0.000 1.124 62 L HN 0.459 nan 8.230 nan 0.000 0.454 63 V N 3.192 123.106 119.914 0.000 0.000 3.078 63 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 63 V C -0.719 175.375 176.094 -0.000 0.000 1.138 63 V CA -0.754 61.539 62.300 -0.011 0.000 1.007 63 V CB 2.924 34.735 31.823 -0.020 0.000 1.045 63 V HN 0.441 nan 8.190 nan 0.000 0.432 64 V N 2.975 122.888 119.914 -0.003 0.000 2.417 64 V HA 0.747 4.867 4.120 -0.000 0.000 0.291 64 V C -0.522 175.573 176.094 0.002 0.000 1.024 64 V CA -0.144 62.159 62.300 0.006 0.000 0.861 64 V CB 0.992 32.821 31.823 0.011 0.000 0.985 64 V HN 1.024 nan 8.190 nan 0.000 0.436 65 C N 4.939 124.241 119.300 0.004 0.000 2.779 65 C HA 0.911 5.371 4.460 -0.000 0.000 0.314 65 C C 0.536 175.525 174.990 -0.002 0.000 1.231 65 C CA -0.609 58.408 59.018 -0.001 0.000 1.652 65 C CB 1.186 28.924 27.740 -0.003 0.000 2.198 65 C HN 1.189 nan 8.230 nan 0.000 0.483 66 A N 1.230 124.047 122.820 -0.004 0.000 2.260 66 A HA 0.543 4.863 4.320 -0.000 0.000 0.312 66 A C 0.770 178.345 177.584 -0.014 0.000 1.321 66 A CA -0.140 51.892 52.037 -0.008 0.000 0.928 66 A CB 0.216 19.214 19.000 -0.003 0.000 1.158 66 A HN 1.665 nan 8.150 nan 0.000 0.542 67 V N 0.740 120.643 119.914 -0.019 0.000 3.431 67 V HA 0.057 4.177 4.120 -0.000 0.000 0.253 67 V C 1.068 177.147 176.094 -0.026 0.000 1.184 67 V CA 1.178 63.465 62.300 -0.022 0.000 1.104 67 V CB -0.416 31.395 31.823 -0.020 0.000 0.799 67 V HN 0.844 nan 8.190 nan 0.000 0.462 68 N N 1.168 119.852 118.700 -0.027 0.000 2.322 68 N HA 0.193 4.933 4.740 -0.000 0.000 0.216 68 N C 0.126 175.622 175.510 -0.024 0.000 1.144 68 N CA -0.134 52.900 53.050 -0.027 0.000 0.830 68 N CB -0.229 38.240 38.487 -0.030 0.000 1.034 68 N HN 0.561 nan 8.380 nan 0.000 0.484 69 L N 0.001 121.211 121.223 -0.022 0.000 2.399 69 L HA 0.491 4.831 4.340 -0.000 0.000 0.265 69 L C 1.252 178.108 176.870 -0.023 0.000 1.089 69 L CA -1.163 53.665 54.840 -0.019 0.000 0.802 69 L CB 0.777 42.827 42.059 -0.015 0.000 1.180 69 L HN 0.016 nan 8.230 nan 0.000 0.454 70 G N 0.555 109.342 108.800 -0.021 0.000 2.559 70 G HA2 0.351 4.311 3.960 -0.000 0.000 0.235 70 G HA3 0.351 4.311 3.960 -0.000 0.000 0.235 70 G C 0.056 174.936 174.900 -0.033 0.000 1.266 70 G CA -0.152 44.933 45.100 -0.026 0.000 0.847 70 G HN 0.809 nan 8.290 nan 0.000 0.583 71 A N 1.493 124.288 122.820 -0.043 0.000 2.425 71 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 71 A C 0.572 178.127 177.584 -0.049 0.000 1.077 71 A CA 0.069 52.071 52.037 -0.058 0.000 0.781 71 A CB 0.635 19.590 19.000 -0.076 0.000 1.020 71 A HN 0.522 nan 8.150 nan 0.000 0.494 72 K N 0.750 121.118 120.400 -0.053 0.000 2.468 72 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 72 K C -1.146 175.434 176.600 -0.033 0.000 0.932 72 K CA -0.832 55.436 56.287 -0.032 0.000 0.794 72 K CB 1.927 34.418 32.500 -0.014 0.000 1.241 72 K HN 0.731 nan 8.250 nan 0.000 0.428 73 R N 1.584 122.075 120.500 -0.015 0.000 2.265 73 R HA 0.352 4.692 4.340 -0.000 0.000 0.314 73 R C -0.925 175.407 176.300 0.053 0.000 1.053 73 R CA -0.209 55.893 56.100 0.003 0.000 0.931 73 R CB 0.681 30.983 30.300 0.004 0.000 1.024 73 R HN 0.209 nan 8.270 nan 0.000 0.457 74 V N 3.703 123.689 119.914 0.120 0.000 2.380 74 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 74 V C 0.058 176.339 176.094 0.311 0.000 1.015 74 V CA -0.456 61.953 62.300 0.183 0.000 0.834 74 V CB 1.268 33.222 31.823 0.217 0.000 1.009 74 V HN 0.959 nan 8.190 nan 0.000 0.428 75 A N 3.749 126.665 122.820 0.161 0.000 2.687 75 A HA 0.051 4.371 4.320 -0.000 0.000 0.299 75 A C 1.839 179.575 177.584 0.253 0.000 1.497 75 A CA 1.364 53.468 52.037 0.111 0.000 0.751 75 A CB -1.474 17.423 19.000 -0.173 0.000 1.048 75 A HN 2.625 nan 8.150 nan 0.000 0.464 76 G N -2.892 106.026 108.800 0.197 0.000 2.234 76 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.260 76 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.260 76 G C 0.149 175.179 174.900 0.216 0.000 0.987 76 G CA 0.708 45.916 45.100 0.179 0.000 0.625 76 G HN 2.046 nan 8.290 nan 0.000 0.532 77 F N 1.912 121.910 119.950 0.080 0.000 2.404 77 F HA 0.687 5.214 4.527 -0.000 0.000 0.339 77 F C 0.399 176.150 175.800 -0.082 0.000 1.105 77 F CA -1.595 56.349 58.000 -0.094 0.000 1.087 77 F CB 0.982 39.749 39.000 -0.387 0.000 1.143 77 F HN 0.021 nan 8.300 nan 0.000 0.491 78 L N 6.038 126.846 121.223 -0.693 0.000 2.283 78 L HA 0.216 4.556 4.340 -0.000 0.000 0.287 78 L C -0.211 176.284 176.870 -0.625 0.000 1.073 78 L CA 0.088 54.619 54.840 -0.514 0.000 0.822 78 L CB 0.686 42.492 42.059 -0.422 0.000 1.186 78 L HN 0.680 nan 8.230 nan 0.000 0.436 79 S N 3.968 119.499 115.700 -0.282 0.000 2.415 79 S HA 0.217 4.687 4.470 -0.000 0.000 0.313 79 S C 0.876 175.389 174.600 -0.145 0.000 1.067 79 S CA -0.543 57.553 58.200 -0.174 0.000 1.099 79 S CB 0.492 63.676 63.200 -0.028 0.000 0.991 79 S HN 0.743 nan 8.310 nan 0.000 0.491 80 E N 2.731 122.830 120.200 -0.168 0.000 2.170 80 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 80 E C 0.670 177.226 176.600 -0.073 0.000 0.981 80 E CA 0.567 56.896 56.400 -0.119 0.000 0.830 80 E CB 0.332 29.953 29.700 -0.132 0.000 0.775 80 E HN 0.651 nan 8.360 nan 0.000 0.470 81 V N -1.674 118.203 119.914 -0.062 0.000 3.102 81 V HA 0.494 4.614 4.120 -0.000 0.000 0.312 81 V C -0.893 175.187 176.094 -0.025 0.000 1.135 81 V CA -1.208 61.069 62.300 -0.037 0.000 1.022 81 V CB 2.172 33.977 31.823 -0.030 0.000 1.056 81 V HN 0.025 nan 8.190 nan 0.000 0.436 82 L N 2.499 123.712 121.223 -0.016 0.000 2.287 82 L HA 0.646 4.986 4.340 -0.000 0.000 0.287 82 L C -0.737 176.129 176.870 -0.006 0.000 1.022 82 L CA -0.715 54.120 54.840 -0.008 0.000 0.814 82 L CB 1.723 43.779 42.059 -0.005 0.000 1.217 82 L HN 0.716 nan 8.230 nan 0.000 0.420 83 V N 6.313 126.223 119.914 -0.007 0.000 2.432 83 V HA 0.217 4.337 4.120 -0.000 0.000 0.271 83 V C 0.490 176.576 176.094 -0.012 0.000 1.046 83 V CA -0.311 61.981 62.300 -0.013 0.000 0.945 83 V CB 1.173 32.983 31.823 -0.021 0.000 0.992 83 V HN 0.604 nan 8.190 nan 0.000 0.471 84 L N 4.900 126.118 121.223 -0.009 0.000 2.375 84 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 84 L C 0.814 177.682 176.870 -0.002 0.000 1.107 84 L CA 0.179 55.018 54.840 -0.001 0.000 0.806 84 L CB 1.167 43.231 42.059 0.008 0.000 1.146 84 L HN 0.792 nan 8.230 nan 0.000 0.447 85 G N 1.047 109.852 108.800 0.009 0.000 2.682 85 G HA2 0.598 4.558 3.960 -0.000 0.000 0.303 85 G HA3 0.598 4.558 3.960 -0.000 0.000 0.303 85 G C -2.031 172.885 174.900 0.027 0.000 1.341 85 G CA -0.402 44.711 45.100 0.021 0.000 0.784 85 G HN 0.423 nan 8.290 nan 0.000 0.497 86 V N 1.061 120.997 119.914 0.037 0.000 3.012 86 V HA 0.777 4.897 4.120 -0.000 0.000 0.307 86 V C -2.393 173.722 176.094 0.035 0.000 1.166 86 V CA -1.959 60.359 62.300 0.030 0.000 0.974 86 V CB 2.899 34.737 31.823 0.026 0.000 1.040 86 V HN 0.699 nan 8.190 nan 0.000 0.428 87 P HA 0.294 nan 4.420 nan 0.000 0.275 87 P C -1.282 176.029 177.300 0.017 0.000 1.228 87 P CA 0.048 63.161 63.100 0.021 0.000 0.786 87 P CB 1.052 32.760 31.700 0.013 0.000 0.927 88 D N 1.149 121.557 120.400 0.014 0.000 2.469 88 D HA 0.038 4.678 4.640 -0.000 0.000 0.278 88 D C 1.210 177.511 176.300 0.002 0.000 1.231 88 D CA -0.263 53.741 54.000 0.007 0.000 1.075 88 D CB -0.213 40.587 40.800 -0.000 0.000 1.121 88 D HN 0.238 nan 8.370 nan 0.000 0.571 89 E N -0.420 119.779 120.200 -0.002 0.000 2.085 89 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 89 E C 1.789 178.387 176.600 -0.004 0.000 0.994 89 E CA 2.064 58.462 56.400 -0.003 0.000 0.801 89 E CB -0.740 28.957 29.700 -0.005 0.000 0.743 89 E HN 0.502 nan 8.360 nan 0.000 0.453 90 A N -1.161 121.655 122.820 -0.006 0.000 2.208 90 A HA 0.343 4.663 4.320 -0.000 0.000 0.209 90 A C 1.833 179.414 177.584 -0.005 0.000 1.161 90 A CA 1.116 53.149 52.037 -0.007 0.000 0.782 90 A CB -0.457 18.536 19.000 -0.011 0.000 0.816 90 A HN 0.547 nan 8.150 nan 0.000 0.477 91 G N -0.901 107.898 108.800 -0.002 0.000 2.176 91 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.232 91 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.232 91 G C 0.295 175.197 174.900 0.003 0.000 0.986 91 G CA 0.033 45.133 45.100 0.001 0.000 0.643 91 G HN 0.645 nan 8.290 nan 0.000 0.522 92 R N 0.196 120.697 120.500 0.001 0.000 2.594 92 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 92 R C 0.455 176.773 176.300 0.030 0.000 1.074 92 R CA -0.339 55.764 56.100 0.006 0.000 1.105 92 R CB 1.147 31.441 30.300 -0.011 0.000 1.008 92 R HN 0.084 nan 8.270 nan 0.000 0.472 93 V N 3.314 123.261 119.914 0.055 0.000 2.521 93 V HA 0.048 4.168 4.120 -0.000 0.000 0.286 93 V C 0.286 176.494 176.094 0.189 0.000 1.034 93 V CA -0.088 62.269 62.300 0.094 0.000 1.045 93 V CB 1.082 32.956 31.823 0.084 0.000 0.974 93 V HN 0.425 nan 8.190 nan 0.000 0.480 94 V N 7.027 127.034 119.914 0.154 0.000 2.357 94 V HA 0.355 4.475 4.120 -0.000 0.000 0.284 94 V C 0.175 176.371 176.094 0.170 0.000 1.018 94 V CA -0.526 61.900 62.300 0.209 0.000 0.841 94 V CB 1.455 33.344 31.823 0.110 0.000 0.991 94 V HN 0.657 nan 8.190 nan 0.000 0.437 95 L N 5.567 126.908 121.223 0.196 0.000 2.456 95 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 95 L C 0.076 176.970 176.870 0.040 0.000 1.189 95 L CA 0.084 54.934 54.840 0.016 0.000 0.846 95 L CB 0.353 42.299 42.059 -0.189 0.000 1.111 95 L HN 0.414 nan 8.230 nan 0.000 0.475 96 L N 2.552 123.783 121.223 0.013 0.000 2.421 96 L HA 0.773 5.113 4.340 -0.000 0.000 0.263 96 L C 0.146 177.022 176.870 0.009 0.000 1.122 96 L CA -0.345 54.505 54.840 0.018 0.000 0.804 96 L CB 1.407 43.474 42.059 0.013 0.000 1.150 96 L HN 0.779 nan 8.230 nan 0.000 0.457 97 A N 2.117 124.946 122.820 0.015 0.000 2.608 97 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 97 A C -2.773 174.819 177.584 0.012 0.000 1.066 97 A CA -1.010 51.035 52.037 0.013 0.000 0.676 97 A CB 0.988 19.999 19.000 0.019 0.000 1.277 97 A HN 0.490 nan 8.150 nan 0.000 0.413 98 P HA 0.361 nan 4.420 nan 0.000 0.278 98 P C -0.105 177.203 177.300 0.013 0.000 1.238 98 P CA -0.284 62.822 63.100 0.011 0.000 0.794 98 P CB 0.684 32.395 31.700 0.018 0.000 0.955 99 D N 0.930 121.336 120.400 0.009 0.000 2.149 99 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 99 D C 0.591 176.900 176.300 0.015 0.000 1.001 99 D CA 1.686 55.692 54.000 0.011 0.000 0.849 99 D CB 0.203 41.008 40.800 0.007 0.000 0.939 99 D HN 0.389 nan 8.370 nan 0.000 0.449 100 R N -0.790 119.721 120.500 0.017 0.000 2.906 100 R HA 0.306 4.646 4.340 -0.000 0.000 0.258 100 R C -0.433 175.880 176.300 0.021 0.000 1.156 100 R CA -0.800 55.312 56.100 0.019 0.000 0.996 100 R CB 0.959 31.270 30.300 0.019 0.000 1.259 100 R HN -0.245 nan 8.270 nan 0.000 0.462 101 E N 0.807 121.020 120.200 0.021 0.000 2.392 101 E HA 0.238 4.588 4.350 -0.000 0.000 0.264 101 E C -0.746 175.870 176.600 0.026 0.000 1.024 101 E CA 0.060 56.474 56.400 0.022 0.000 0.903 101 E CB 1.187 30.899 29.700 0.020 0.000 0.963 101 E HN 0.205 nan 8.360 nan 0.000 0.432 102 V N 3.538 123.468 119.914 0.028 0.000 3.147 102 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 102 V C -2.463 173.650 176.094 0.032 0.000 1.209 102 V CA -2.140 60.180 62.300 0.034 0.000 1.023 102 V CB 2.428 34.277 31.823 0.044 0.000 1.059 102 V HN 0.508 nan 8.190 nan 0.000 0.435 103 P HA 0.227 nan 4.420 nan 0.000 0.264 103 P C -0.654 176.662 177.300 0.027 0.000 1.193 103 P CA 0.130 63.245 63.100 0.026 0.000 0.763 103 P CB 0.184 31.898 31.700 0.023 0.000 0.810 104 L N 2.165 123.402 121.223 0.022 0.000 2.456 104 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 104 L C 1.700 178.582 176.870 0.019 0.000 1.189 104 L CA 0.638 55.491 54.840 0.022 0.000 0.846 104 L CB -0.227 41.844 42.059 0.021 0.000 1.111 104 L HN 0.831 nan 8.230 nan 0.000 0.475 105 G N 1.918 110.730 108.800 0.020 0.000 2.175 105 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 105 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 105 G C 0.588 175.499 174.900 0.018 0.000 0.982 105 G CA -0.185 44.923 45.100 0.014 0.000 0.641 105 G HN 1.027 nan 8.290 nan 0.000 0.527 106 G N 0.217 109.035 108.800 0.030 0.000 2.414 106 G HA2 0.419 4.378 3.960 -0.000 0.000 0.236 106 G HA3 0.419 4.378 3.960 -0.000 0.000 0.236 106 G C 0.099 175.034 174.900 0.060 0.000 1.293 106 G CA 0.268 45.396 45.100 0.046 0.000 0.869 106 G HN 0.486 nan 8.290 nan 0.000 0.556 107 K N 0.797 121.240 120.400 0.071 0.000 2.172 107 K HA 0.356 4.676 4.320 -0.000 0.000 0.276 107 K C -0.021 176.711 176.600 0.220 0.000 1.013 107 K CA -0.571 55.767 56.287 0.085 0.000 0.913 107 K CB 1.789 34.304 32.500 0.025 0.000 1.055 107 K HN 0.241 nan 8.250 nan 0.000 0.461 108 V N 5.664 125.671 119.914 0.155 0.000 2.555 108 V HA 0.258 4.378 4.120 -0.000 0.000 0.286 108 V C -0.166 176.091 176.094 0.272 0.000 1.044 108 V CA 0.050 62.452 62.300 0.170 0.000 1.026 108 V CB -0.496 31.374 31.823 0.078 0.000 0.981 108 V HN 0.672 nan 8.190 nan 0.000 0.480 109 F N 0.000 120.014 119.950 0.107 0.000 2.286 109 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 109 F CA 0.000 58.121 58.000 0.202 0.000 1.383 109 F CB 0.000 39.064 39.000 0.107 0.000 1.145 109 F HN 0.000 nan 8.300 nan 0.000 0.574