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 2pvg_1_A DATA FIRST_RESID 8 DATA SEQUENCE AATLAAMKNF AEQYAKRTDT YFCSDLSVTA VVIEGLARHK EELGSPLCPc DATA SEQUENCE RHYEDKEAEV KNTFWNCPCV PMRERKECHc MLFLTPDNDF AGDAQDIPME DATA SEQUENCE TLEEKKAS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.588 177.584 0.007 0.000 1.274 8 A CA 0.000 52.038 52.037 0.001 0.000 0.836 8 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 9 A N 1.551 124.376 122.820 0.008 0.000 1.897 9 A HA 0.101 4.422 4.320 0.002 0.000 0.215 9 A C 1.979 179.573 177.584 0.016 0.000 1.181 9 A CA 2.720 54.765 52.037 0.012 0.000 0.620 9 A CB -0.871 18.135 19.000 0.010 0.000 0.821 9 A HN 1.132 nan 8.150 nan 0.000 0.443 10 T N 0.328 114.889 114.554 0.012 0.000 2.803 10 T HA -0.163 4.188 4.350 0.002 0.000 0.269 10 T C 1.788 176.503 174.700 0.024 0.000 1.052 10 T CA 1.542 63.650 62.100 0.015 0.000 1.136 10 T CB -0.382 68.490 68.868 0.007 0.000 0.864 10 T HN 0.302 nan 8.240 nan 0.000 0.467 11 L N 1.529 122.765 121.223 0.021 0.000 1.989 11 L HA -0.016 4.325 4.340 0.002 0.000 0.211 11 L C 2.675 179.569 176.870 0.041 0.000 1.071 11 L CA 2.088 56.943 54.840 0.025 0.000 0.749 11 L CB -1.152 40.915 42.059 0.013 0.000 0.890 11 L HN 0.234 nan 8.230 nan 0.000 0.431 12 A N -0.596 122.247 122.820 0.038 0.000 1.917 12 A HA -0.210 4.111 4.320 0.002 0.000 0.219 12 A C 2.446 180.073 177.584 0.072 0.000 1.182 12 A CA 2.209 54.276 52.037 0.050 0.000 0.633 12 A CB -1.266 17.758 19.000 0.040 0.000 0.819 12 A HN 0.615 nan 8.150 nan 0.000 0.448 13 A N -1.150 121.710 122.820 0.067 0.000 1.902 13 A HA -0.119 4.202 4.320 0.002 0.000 0.217 13 A C 2.142 179.809 177.584 0.138 0.000 1.181 13 A CA 2.012 54.100 52.037 0.086 0.000 0.623 13 A CB -0.451 18.580 19.000 0.052 0.000 0.818 13 A HN 0.425 nan 8.150 nan 0.000 0.443 14 M N -0.222 119.451 119.600 0.123 0.000 2.229 14 M HA -0.074 4.407 4.480 0.002 0.000 0.264 14 M C 2.057 178.498 176.300 0.235 0.000 1.063 14 M CA 1.628 57.041 55.300 0.188 0.000 1.114 14 M CB -0.986 31.685 32.600 0.119 0.000 1.387 14 M HN 0.594 nan 8.290 nan 0.000 0.420 15 K N 0.380 120.871 120.400 0.151 0.000 2.031 15 K HA -0.138 4.183 4.320 0.002 0.000 0.205 15 K C 1.500 178.205 176.600 0.176 0.000 1.049 15 K CA 1.138 57.505 56.287 0.133 0.000 0.939 15 K CB -0.080 32.469 32.500 0.082 0.000 0.717 15 K HN 0.260 nan 8.250 nan 0.000 0.438 16 N N 0.628 119.427 118.700 0.165 0.000 2.223 16 N HA -0.162 4.579 4.740 0.002 0.000 0.185 16 N C 1.641 177.274 175.510 0.206 0.000 1.016 16 N CA 0.999 54.143 53.050 0.157 0.000 0.863 16 N CB -0.357 38.206 38.487 0.128 0.000 0.983 16 N HN 0.230 nan 8.380 nan 0.000 0.429 17 F N 1.871 121.897 119.950 0.127 0.000 2.053 17 F HA 0.024 4.552 4.527 0.002 0.000 0.292 17 F C 2.280 178.233 175.800 0.255 0.000 1.125 17 F CA 1.346 59.435 58.000 0.149 0.000 1.193 17 F CB -0.824 38.244 39.000 0.115 0.000 0.996 17 F HN 0.003 nan 8.300 nan 0.000 0.470 18 A N 0.516 123.343 122.820 0.012 0.000 1.903 18 A HA -0.286 4.035 4.320 0.002 0.000 0.219 18 A C 2.144 179.927 177.584 0.332 0.000 1.191 18 A CA 2.285 54.453 52.037 0.218 0.000 0.638 18 A CB -1.161 18.053 19.000 0.357 0.000 0.823 18 A HN 0.659 nan 8.150 nan 0.000 0.451 19 E N -1.165 119.197 120.200 0.270 0.000 2.051 19 E HA -0.264 4.088 4.350 0.002 0.000 0.192 19 E C 2.309 178.882 176.600 -0.045 0.000 0.991 19 E CA 1.427 57.913 56.400 0.143 0.000 0.799 19 E CB -0.194 29.589 29.700 0.140 0.000 0.748 19 E HN 0.847 nan 8.360 nan 0.000 0.449 20 Q N 0.026 119.803 119.800 -0.038 0.000 2.079 20 Q HA -0.196 4.145 4.340 0.002 0.000 0.200 20 Q C 1.996 177.894 176.000 -0.171 0.000 0.974 20 Q CA 1.126 56.881 55.803 -0.080 0.000 0.840 20 Q CB -0.148 28.589 28.738 -0.002 0.000 0.898 20 Q HN 0.339 nan 8.270 nan 0.000 0.430 21 Y N 0.215 120.264 120.300 -0.417 0.000 2.181 21 Y HA -0.212 4.339 4.550 0.002 0.000 0.288 21 Y C 2.107 177.673 175.900 -0.557 0.000 1.146 21 Y CA 1.615 59.370 58.100 -0.575 0.000 1.164 21 Y CB -0.314 37.500 38.460 -1.077 0.000 0.982 21 Y HN 0.260 nan 8.280 nan 0.000 0.515 22 A N 0.261 122.813 122.820 -0.447 0.000 1.940 22 A HA -0.229 4.092 4.320 0.002 0.000 0.219 22 A C 2.125 179.400 177.584 -0.513 0.000 1.176 22 A CA 2.099 53.855 52.037 -0.468 0.000 0.631 22 A CB -0.523 18.221 19.000 -0.427 0.000 0.814 22 A HN 0.543 nan 8.150 nan 0.000 0.446 23 K N -1.063 119.081 120.400 -0.427 0.000 2.167 23 K HA -0.008 4.313 4.320 0.002 0.000 0.203 23 K C 2.192 178.605 176.600 -0.313 0.000 1.052 23 K CA 0.748 56.823 56.287 -0.354 0.000 0.956 23 K CB -0.041 32.307 32.500 -0.254 0.000 0.735 23 K HN 0.226 nan 8.250 nan 0.000 0.451 24 R N 0.228 120.513 120.500 -0.359 0.000 2.093 24 R HA -0.032 4.309 4.340 0.002 0.000 0.224 24 R C 2.028 178.097 176.300 -0.385 0.000 1.101 24 R CA 1.590 57.495 56.100 -0.325 0.000 0.979 24 R CB -0.758 29.356 30.300 -0.310 0.000 0.877 24 R HN 0.313 nan 8.270 nan 0.000 0.441 25 T N -1.446 112.759 114.554 -0.582 0.000 3.163 25 T HA 0.078 4.429 4.350 0.002 0.000 0.252 25 T C 0.026 174.538 174.700 -0.313 0.000 1.056 25 T CA -0.229 61.568 62.100 -0.505 0.000 0.947 25 T CB -0.001 68.399 68.868 -0.780 0.000 1.016 25 T HN 0.099 nan 8.240 nan 0.000 0.554 26 D N 1.831 122.061 120.400 -0.284 0.000 2.983 26 D HA -0.155 4.486 4.640 0.002 0.000 0.225 26 D C 0.387 176.623 176.300 -0.106 0.000 1.174 26 D CA 1.637 55.534 54.000 -0.171 0.000 0.831 26 D CB -1.862 38.898 40.800 -0.065 0.000 1.104 26 D HN 0.780 nan 8.370 nan 0.000 0.421 27 T N -2.631 111.799 114.554 -0.206 0.000 2.881 27 T HA 0.594 4.946 4.350 0.002 0.000 0.278 27 T C -0.025 174.574 174.700 -0.167 0.000 0.982 27 T CA -0.559 61.530 62.100 -0.019 0.000 0.989 27 T CB 1.740 70.639 68.868 0.053 0.000 1.058 27 T HN 0.020 nan 8.240 nan 0.000 0.529 28 Y N -1.106 119.209 120.300 0.026 0.000 2.576 28 Y HA 0.555 5.105 4.550 0.001 0.000 0.346 28 Y C -0.049 175.938 175.900 0.146 0.000 1.018 28 Y CA -1.709 56.373 58.100 -0.030 0.000 1.050 28 Y CB 1.612 40.068 38.460 -0.007 0.000 1.280 28 Y HN 0.663 nan 8.280 nan 0.000 0.474 29 F N 0.285 120.374 119.950 0.231 0.000 2.406 29 F HA 0.232 4.760 4.527 0.001 0.000 0.327 29 F C 0.852 176.735 175.800 0.138 0.000 1.153 29 F CA -0.822 57.260 58.000 0.138 0.000 1.218 29 F CB 0.577 39.626 39.000 0.082 0.000 1.215 29 F HN 0.381 nan 8.300 nan 0.000 0.570 30 C N 2.398 121.873 119.300 0.291 0.000 2.634 30 C HA -0.036 4.426 4.460 0.002 0.000 0.417 30 C C 1.914 177.003 174.990 0.165 0.000 1.334 30 C CA 0.070 59.200 59.018 0.186 0.000 1.829 30 C CB -0.276 27.509 27.740 0.076 0.000 2.665 30 C HN 0.993 nan 8.230 nan 0.000 0.614 31 S N 1.591 117.381 115.700 0.150 0.000 2.528 31 S HA -0.135 4.336 4.470 0.002 0.000 0.244 31 S C 0.270 174.918 174.600 0.081 0.000 0.982 31 S CA 1.304 59.574 58.200 0.116 0.000 0.953 31 S CB -0.329 62.935 63.200 0.106 0.000 0.754 31 S HN 0.916 nan 8.310 nan 0.000 0.529 32 D N 0.524 120.960 120.400 0.060 0.000 2.434 32 D HA 0.330 4.971 4.640 0.002 0.000 0.275 32 D C 0.852 177.153 176.300 0.001 0.000 1.172 32 D CA -0.559 53.454 54.000 0.021 0.000 0.916 32 D CB 0.008 40.804 40.800 -0.007 0.000 1.041 32 D HN 0.174 nan 8.370 nan 0.000 0.501 33 L N 1.436 122.667 121.223 0.015 0.000 2.283 33 L HA -0.253 4.089 4.340 0.002 0.000 0.217 33 L C 2.371 179.201 176.870 -0.067 0.000 1.104 33 L CA 1.483 56.311 54.840 -0.020 0.000 0.772 33 L CB -0.661 41.403 42.059 0.009 0.000 0.899 33 L HN 0.378 nan 8.230 nan 0.000 0.439 34 S N -0.845 114.824 115.700 -0.051 0.000 2.382 34 S HA -0.136 4.335 4.470 0.002 0.000 0.228 34 S C 1.862 176.410 174.600 -0.087 0.000 1.027 34 S CA 1.238 59.401 58.200 -0.061 0.000 0.991 34 S CB -0.679 62.493 63.200 -0.047 0.000 0.823 34 S HN 0.216 nan 8.310 nan 0.000 0.469 35 V N 2.195 122.053 119.914 -0.094 0.000 2.358 35 V HA -0.138 3.984 4.120 0.002 0.000 0.246 35 V C 2.881 178.882 176.094 -0.156 0.000 1.047 35 V CA 2.161 64.390 62.300 -0.118 0.000 1.035 35 V CB -1.562 30.190 31.823 -0.118 0.000 0.658 35 V HN 0.599 nan 8.190 nan 0.000 0.452 36 T N 0.777 115.216 114.554 -0.191 0.000 2.652 36 T HA -0.197 4.154 4.350 0.002 0.000 0.267 36 T C 2.128 176.648 174.700 -0.300 0.000 1.039 36 T CA 1.776 63.679 62.100 -0.329 0.000 1.153 36 T CB -0.547 68.021 68.868 -0.500 0.000 0.863 36 T HN 0.562 nan 8.240 nan 0.000 0.428 37 A N 1.101 123.789 122.820 -0.220 0.000 1.917 37 A HA -0.104 4.217 4.320 0.002 0.000 0.219 37 A C 2.604 180.114 177.584 -0.123 0.000 1.182 37 A CA 1.668 53.611 52.037 -0.157 0.000 0.633 37 A CB -1.181 17.756 19.000 -0.105 0.000 0.819 37 A HN 0.366 nan 8.150 nan 0.000 0.448 38 V N -0.434 119.411 119.914 -0.115 0.000 2.392 38 V HA -0.235 3.886 4.120 0.002 0.000 0.249 38 V C 2.527 178.567 176.094 -0.091 0.000 1.059 38 V CA 1.979 64.224 62.300 -0.091 0.000 1.051 38 V CB -0.738 31.032 31.823 -0.089 0.000 0.658 38 V HN 0.398 nan 8.190 nan 0.000 0.455 39 V N -0.196 119.642 119.914 -0.126 0.000 2.323 39 V HA -0.190 3.931 4.120 0.002 0.000 0.244 39 V C 2.171 178.217 176.094 -0.080 0.000 1.041 39 V CA 1.963 64.195 62.300 -0.114 0.000 1.025 39 V CB -0.440 31.278 31.823 -0.175 0.000 0.656 39 V HN 0.427 nan 8.190 nan 0.000 0.451 40 I N 0.326 120.830 120.570 -0.111 0.000 2.264 40 I HA -0.241 3.930 4.170 0.002 0.000 0.248 40 I C 2.681 178.787 176.117 -0.019 0.000 1.111 40 I CA 1.820 63.087 61.300 -0.054 0.000 1.382 40 I CB -0.451 37.501 38.000 -0.080 0.000 1.060 40 I HN 0.426 nan 8.210 nan 0.000 0.418 41 E N 1.674 121.852 120.200 -0.037 0.000 2.110 41 E HA -0.190 4.162 4.350 0.002 0.000 0.193 41 E C 2.189 178.784 176.600 -0.007 0.000 0.988 41 E CA 1.670 58.055 56.400 -0.024 0.000 0.804 41 E CB -0.178 29.499 29.700 -0.038 0.000 0.745 41 E HN 0.487 nan 8.360 nan 0.000 0.458 42 G N 1.420 110.225 108.800 0.007 0.000 2.394 42 G HA2 -0.166 3.795 3.960 0.002 0.000 0.215 42 G HA3 -0.166 3.795 3.960 0.002 0.000 0.215 42 G C 1.816 176.810 174.900 0.157 0.000 1.165 42 G CA 0.611 45.750 45.100 0.065 0.000 0.784 42 G HN 0.225 nan 8.290 nan 0.000 0.535 43 L N 0.848 122.137 121.223 0.109 0.000 2.012 43 L HA -0.096 4.245 4.340 0.002 0.000 0.210 43 L C 3.418 180.344 176.870 0.093 0.000 1.073 43 L CA 1.230 56.136 54.840 0.110 0.000 0.748 43 L CB -0.440 41.666 42.059 0.078 0.000 0.891 43 L HN 0.290 nan 8.230 nan 0.000 0.431 44 A N -0.152 122.702 122.820 0.056 0.000 1.902 44 A HA -0.253 4.068 4.320 0.002 0.000 0.217 44 A C 2.412 180.008 177.584 0.019 0.000 1.181 44 A CA 1.867 53.924 52.037 0.033 0.000 0.623 44 A CB -0.588 18.425 19.000 0.020 0.000 0.818 44 A HN 0.335 nan 8.150 nan 0.000 0.443 45 R N -1.282 119.218 120.500 0.001 0.000 2.082 45 R HA -0.186 4.155 4.340 0.002 0.000 0.234 45 R C 2.245 178.506 176.300 -0.066 0.000 1.136 45 R CA 1.823 57.887 56.100 -0.060 0.000 0.935 45 R CB -0.499 29.726 30.300 -0.124 0.000 0.842 45 R HN 0.685 nan 8.270 nan 0.000 0.430 46 H N 0.161 119.220 119.070 -0.019 0.000 2.353 46 H HA -0.161 4.397 4.556 0.003 0.000 0.298 46 H C 2.047 177.357 175.328 -0.030 0.000 1.103 46 H CA 1.727 57.761 56.048 -0.024 0.000 1.293 46 H CB -0.044 29.707 29.762 -0.019 0.000 1.372 46 H HN 0.238 nan 8.280 nan 0.000 0.501 47 K N 1.152 121.611 120.400 0.097 0.000 2.097 47 K HA -0.132 4.190 4.320 0.002 0.000 0.205 47 K C 1.762 178.368 176.600 0.011 0.000 1.050 47 K CA 1.156 57.463 56.287 0.033 0.000 0.938 47 K CB 0.140 32.645 32.500 0.009 0.000 0.718 47 K HN 0.405 nan 8.250 nan 0.000 0.442 48 E N -0.007 120.195 120.200 0.004 0.000 2.208 48 E HA -0.135 4.217 4.350 0.002 0.000 0.193 48 E C 1.650 178.242 176.600 -0.013 0.000 0.988 48 E CA 0.839 57.234 56.400 -0.008 0.000 0.828 48 E CB 0.231 29.922 29.700 -0.015 0.000 0.763 48 E HN 0.423 nan 8.360 nan 0.000 0.478 49 E N 0.191 120.383 120.200 -0.014 0.000 2.045 49 E HA -0.037 4.315 4.350 0.002 0.000 0.190 49 E C 1.869 178.467 176.600 -0.003 0.000 0.968 49 E CA 0.465 56.855 56.400 -0.018 0.000 0.813 49 E CB 0.217 29.893 29.700 -0.040 0.000 0.780 49 E HN 0.104 nan 8.360 nan 0.000 0.455 50 L N -0.849 120.382 121.223 0.013 0.000 2.307 50 L HA 0.208 4.549 4.340 0.002 0.000 0.211 50 L C 1.774 178.642 176.870 -0.002 0.000 1.099 50 L CA 1.478 56.323 54.840 0.008 0.000 0.816 50 L CB -0.660 41.408 42.059 0.015 0.000 0.952 50 L HN 0.470 nan 8.230 nan 0.000 0.455 51 G N -0.718 108.081 108.800 -0.001 0.000 2.218 51 G HA2 -0.216 3.746 3.960 0.002 0.000 0.216 51 G HA3 -0.216 3.746 3.960 0.002 0.000 0.216 51 G C 0.325 175.211 174.900 -0.022 0.000 0.994 51 G CA 0.213 45.306 45.100 -0.012 0.000 0.637 51 G HN 0.340 nan 8.290 nan 0.000 0.505 52 S N 2.379 118.067 115.700 -0.020 0.000 2.532 52 S HA 0.619 5.091 4.470 0.002 0.000 0.299 52 S C -2.646 171.936 174.600 -0.030 0.000 1.105 52 S CA -1.016 57.160 58.200 -0.041 0.000 1.018 52 S CB 2.969 66.142 63.200 -0.046 0.000 1.021 52 S HN 0.210 nan 8.310 nan 0.000 0.483 53 P HA 0.066 nan 4.420 nan 0.000 0.244 53 P C -0.362 176.909 177.300 -0.047 0.000 1.723 53 P CA -0.359 62.723 63.100 -0.030 0.000 1.110 53 P CB -0.329 31.323 31.700 -0.079 0.000 1.972 54 L N 3.535 124.701 121.223 -0.095 0.000 2.490 54 L HA 0.065 4.406 4.340 0.002 0.000 0.274 54 L C 0.443 177.138 176.870 -0.291 0.000 1.201 54 L CA -0.153 54.556 54.840 -0.218 0.000 0.869 54 L CB 0.116 41.942 42.059 -0.389 0.000 1.123 54 L HN 0.279 nan 8.230 nan 0.000 0.484 55 C N 8.638 127.904 119.300 -0.057 0.000 2.419 55 C HA 0.073 4.534 4.460 0.002 0.000 0.398 55 C C -0.714 174.204 174.990 -0.121 0.000 1.498 55 C CA -0.597 58.419 59.018 -0.003 0.000 1.494 55 C CB -0.361 27.443 27.740 0.106 0.000 2.485 55 C HN 0.848 nan 8.230 nan 0.000 0.608 56 P HA 0.015 nan 4.420 nan 0.000 0.220 56 P C 1.043 178.347 177.300 0.006 0.000 1.154 56 P CA 1.161 64.303 63.100 0.070 0.000 0.830 56 P CB -0.409 31.386 31.700 0.158 0.000 0.803 57 c N 1.284 119.846 118.600 -0.063 0.000 2.376 57 c HA 0.420 4.991 4.570 0.002 0.000 0.407 57 c C 0.646 174.652 174.090 -0.140 0.000 1.303 57 c CA -0.858 55.408 56.329 -0.105 0.000 1.572 57 c CB -2.500 39.916 42.510 -0.156 0.000 1.706 57 c HN 0.016 nan 8.230 nan 0.000 0.593 58 R N -1.504 118.853 120.500 -0.239 0.000 2.781 58 R HA 0.482 4.823 4.340 0.002 0.000 0.269 58 R C -1.580 174.361 176.300 -0.598 0.000 1.025 58 R CA -0.674 55.162 56.100 -0.440 0.000 0.914 58 R CB 1.037 30.850 30.300 -0.813 0.000 1.236 58 R HN 0.402 nan 8.270 nan 0.000 0.465 59 H N 0.136 118.825 119.070 -0.636 0.000 2.469 59 H HA 0.439 4.996 4.556 0.002 0.000 0.342 59 H C -1.160 173.809 175.328 -0.598 0.000 1.115 59 H CA -0.115 55.658 56.048 -0.457 0.000 1.204 59 H CB 0.995 30.631 29.762 -0.211 0.000 1.492 59 H HN 0.338 nan 8.280 nan 0.000 0.499 60 Y N -0.057 120.265 120.300 0.036 0.000 2.570 60 Y HA 0.263 4.814 4.550 0.002 0.000 0.345 60 Y C 0.871 176.805 175.900 0.055 0.000 1.014 60 Y CA -0.828 57.294 58.100 0.037 0.000 1.063 60 Y CB 1.546 40.019 38.460 0.021 0.000 1.272 60 Y HN 0.635 nan 8.280 nan 0.000 0.477 61 E N 0.357 120.687 120.200 0.216 0.000 2.476 61 E HA 0.054 4.405 4.350 0.002 0.000 0.196 61 E C -0.730 175.940 176.600 0.116 0.000 1.029 61 E CA 0.312 56.793 56.400 0.135 0.000 0.896 61 E CB 0.664 30.422 29.700 0.095 0.000 1.012 61 E HN 0.417 nan 8.360 nan 0.000 0.475 62 D N 0.439 120.921 120.400 0.137 0.000 2.484 62 D HA 0.029 4.670 4.640 0.002 0.000 0.223 62 D C 0.266 176.591 176.300 0.042 0.000 1.350 62 D CA -0.024 54.023 54.000 0.079 0.000 0.940 62 D CB 0.300 41.136 40.800 0.060 0.000 1.525 62 D HN -0.155 nan 8.370 nan 0.000 0.504 63 K N 0.583 120.994 120.400 0.019 0.000 2.211 63 K HA -0.100 4.221 4.320 0.002 0.000 0.203 63 K C 1.602 178.153 176.600 -0.081 0.000 1.050 63 K CA 0.575 56.802 56.287 -0.101 0.000 0.945 63 K CB 0.504 32.981 32.500 -0.038 0.000 0.732 63 K HN 0.396 nan 8.250 nan 0.000 0.451 64 E N 0.796 120.981 120.200 -0.025 0.000 2.106 64 E HA -0.167 4.184 4.350 0.002 0.000 0.192 64 E C 1.858 178.446 176.600 -0.019 0.000 0.984 64 E CA 0.958 57.347 56.400 -0.018 0.000 0.806 64 E CB 0.072 29.770 29.700 -0.003 0.000 0.750 64 E HN 0.308 nan 8.360 nan 0.000 0.458 65 A N 1.204 124.019 122.820 -0.009 0.000 1.898 65 A HA -0.123 4.198 4.320 0.002 0.000 0.214 65 A C 1.952 179.535 177.584 -0.000 0.000 1.183 65 A CA 0.879 52.917 52.037 0.003 0.000 0.622 65 A CB -0.275 18.736 19.000 0.020 0.000 0.824 65 A HN 0.149 nan 8.150 nan 0.000 0.444 66 E N 0.140 120.328 120.200 -0.021 0.000 2.049 66 E HA -0.166 4.185 4.350 0.002 0.000 0.198 66 E C 2.151 178.740 176.600 -0.018 0.000 1.007 66 E CA 1.497 57.888 56.400 -0.015 0.000 0.809 66 E CB -0.785 28.802 29.700 -0.188 0.000 0.749 66 E HN 0.345 nan 8.360 nan 0.000 0.450 67 V N 1.253 121.126 119.914 -0.068 0.000 2.469 67 V HA -0.261 3.860 4.120 0.002 0.000 0.251 67 V C 2.255 178.338 176.094 -0.018 0.000 1.064 67 V CA 1.866 64.138 62.300 -0.047 0.000 1.066 67 V CB -0.347 31.444 31.823 -0.054 0.000 0.667 67 V HN 0.203 nan 8.190 nan 0.000 0.461 68 K N -0.102 120.292 120.400 -0.010 0.000 2.167 68 K HA -0.072 4.250 4.320 0.002 0.000 0.203 68 K C 2.107 178.712 176.600 0.008 0.000 1.052 68 K CA 0.917 57.202 56.287 -0.003 0.000 0.956 68 K CB -0.205 32.294 32.500 -0.001 0.000 0.735 68 K HN 0.404 nan 8.250 nan 0.000 0.451 69 N N 0.614 119.328 118.700 0.023 0.000 2.354 69 N HA -0.146 4.595 4.740 0.002 0.000 0.179 69 N C 0.548 176.087 175.510 0.049 0.000 1.021 69 N CA 1.860 54.934 53.050 0.040 0.000 0.887 69 N CB 0.232 38.752 38.487 0.056 0.000 0.974 69 N HN 0.288 nan 8.380 nan 0.000 0.437 70 T N -2.932 111.646 114.554 0.040 0.000 8.985 70 T HA -0.311 4.040 4.350 0.002 0.000 0.339 70 T C 1.020 175.729 174.700 0.015 0.000 1.929 70 T CA 1.384 63.495 62.100 0.017 0.000 2.929 70 T CB -2.720 66.137 68.868 -0.017 0.000 2.454 70 T HN 0.263 nan 8.240 nan 0.000 1.140 71 F N 0.838 120.714 119.950 -0.124 0.000 2.111 71 F HA 0.064 4.591 4.527 0.001 0.000 0.300 71 F C 1.640 177.245 175.800 -0.326 0.000 1.088 71 F CA 2.268 60.096 58.000 -0.286 0.000 1.243 71 F CB -0.307 38.434 39.000 -0.432 0.000 0.996 71 F HN 0.513 nan 8.300 nan 0.000 0.483 72 W N 0.711 122.159 121.300 0.248 0.000 3.305 72 W HA 0.179 4.839 4.660 -0.001 0.000 0.392 72 W C -0.050 176.479 176.519 0.016 0.000 1.121 72 W CA -0.826 56.620 57.345 0.169 0.000 1.909 72 W CB -0.322 29.307 29.460 0.282 0.000 1.065 72 W HN -0.256 nan 8.180 nan 0.000 0.714 73 N N 0.959 119.736 118.700 0.129 0.000 2.430 73 N HA 0.060 4.802 4.740 0.002 0.000 0.265 73 N C -0.316 175.205 175.510 0.018 0.000 1.100 73 N CA -0.192 52.879 53.050 0.035 0.000 0.961 73 N CB 0.949 39.419 38.487 -0.028 0.000 1.075 73 N HN -0.090 nan 8.380 nan 0.000 0.478 74 C N 5.282 124.596 119.300 0.023 0.000 2.633 74 C HA 0.182 4.643 4.460 0.002 0.000 0.415 74 C C -1.809 173.121 174.990 -0.099 0.000 1.393 74 C CA -1.073 57.970 59.018 0.043 0.000 1.700 74 C CB -0.567 27.233 27.740 0.100 0.000 2.541 74 C HN 0.576 nan 8.230 nan 0.000 0.603 75 P HA 0.246 nan 4.420 nan 0.000 0.287 75 P C 0.055 177.351 177.300 -0.007 0.000 1.281 75 P CA -0.241 62.860 63.100 0.002 0.000 0.781 75 P CB 0.218 31.759 31.700 -0.265 0.000 0.903 76 C N 1.804 121.139 119.300 0.057 0.000 2.705 76 C HA 0.099 4.560 4.460 0.002 0.000 0.365 76 C C 2.180 177.029 174.990 -0.235 0.000 1.353 76 C CA -0.495 58.483 59.018 -0.066 0.000 2.339 76 C CB -0.858 26.971 27.740 0.148 0.000 2.576 76 C HN 0.480 nan 8.230 nan 0.000 0.716 77 V N 2.714 122.256 119.914 -0.619 0.000 2.282 77 V HA -0.138 3.983 4.120 0.002 0.000 0.249 77 V C -0.120 175.777 176.094 -0.329 0.000 1.057 77 V CA 2.709 64.643 62.300 -0.611 0.000 1.032 77 V CB -1.928 29.201 31.823 -1.158 0.000 0.645 77 V HN 0.783 nan 8.190 nan 0.000 0.447 78 P HA -0.184 nan 4.420 nan 0.000 0.218 78 P C 1.826 179.162 177.300 0.061 0.000 1.148 78 P CA 1.544 64.632 63.100 -0.022 0.000 0.822 78 P CB -0.096 31.676 31.700 0.120 0.000 0.784 79 M N -1.200 118.454 119.600 0.090 0.000 2.236 79 M HA -0.007 4.475 4.480 0.002 0.000 0.266 79 M C 1.972 178.354 176.300 0.138 0.000 1.070 79 M CA 1.664 57.066 55.300 0.170 0.000 1.137 79 M CB -0.473 32.283 32.600 0.259 0.000 1.378 79 M HN -0.295 nan 8.290 nan 0.000 0.426 80 R N -0.299 120.246 120.500 0.074 0.000 2.075 80 R HA -0.072 4.269 4.340 0.002 0.000 0.232 80 R C 2.033 178.351 176.300 0.031 0.000 1.126 80 R CA 1.754 57.895 56.100 0.070 0.000 0.963 80 R CB -0.251 30.058 30.300 0.015 0.000 0.858 80 R HN 0.546 nan 8.270 nan 0.000 0.435 81 E N -0.141 120.059 120.200 0.000 0.000 2.102 81 E HA -0.026 4.325 4.350 0.002 0.000 0.190 81 E C 1.257 177.870 176.600 0.021 0.000 0.971 81 E CA 0.625 57.024 56.400 -0.001 0.000 0.821 81 E CB 0.333 30.018 29.700 -0.024 0.000 0.777 81 E HN 0.222 nan 8.360 nan 0.000 0.460 82 R N 0.327 120.851 120.500 0.040 0.000 2.565 82 R HA 0.220 4.561 4.340 0.002 0.000 0.347 82 R C -0.240 176.109 176.300 0.080 0.000 1.010 82 R CA -0.121 56.013 56.100 0.056 0.000 1.126 82 R CB 0.484 30.820 30.300 0.061 0.000 1.331 82 R HN -0.077 nan 8.270 nan 0.000 0.552 83 K N 1.833 122.290 120.400 0.095 0.000 3.071 83 K HA -0.198 4.124 4.320 0.002 0.000 0.262 83 K C -1.012 175.689 176.600 0.167 0.000 0.977 83 K CA 1.010 57.374 56.287 0.130 0.000 0.721 83 K CB -0.944 31.611 32.500 0.092 0.000 1.293 83 K HN 0.413 nan 8.250 nan 0.000 0.475 84 E N 0.672 120.979 120.200 0.178 0.000 2.063 84 E HA 0.150 4.501 4.350 0.002 0.000 0.265 84 E C -0.676 176.084 176.600 0.267 0.000 0.919 84 E CA -0.478 56.046 56.400 0.206 0.000 0.756 84 E CB 1.340 31.148 29.700 0.180 0.000 1.120 84 E HN 0.256 nan 8.360 nan 0.000 0.414 85 C N 4.512 123.986 119.300 0.291 0.000 2.176 85 C HA 0.204 4.665 4.460 0.002 0.000 0.329 85 C C 1.609 176.765 174.990 0.277 0.000 1.113 85 C CA -0.425 58.779 59.018 0.311 0.000 1.562 85 C CB -1.138 26.805 27.740 0.339 0.000 2.040 85 C HN 0.849 nan 8.230 nan 0.000 0.460 86 H N 2.503 121.679 119.070 0.178 0.000 2.421 86 H HA -0.074 4.482 4.556 0.000 0.000 0.298 86 H C 1.812 177.171 175.328 0.052 0.000 1.087 86 H CA 2.389 58.506 56.048 0.114 0.000 1.330 86 H CB 0.020 29.837 29.762 0.090 0.000 1.388 86 H HN 0.773 nan 8.280 nan 0.000 0.526 87 c N 0.888 119.457 118.600 -0.051 0.000 2.511 87 c HA 0.026 4.598 4.570 0.002 0.000 0.277 87 c C 1.253 175.259 174.090 -0.139 0.000 1.451 87 c CA 0.564 56.790 56.329 -0.171 0.000 1.735 87 c CB -1.124 41.318 42.510 -0.113 0.000 1.704 87 c HN 0.719 nan 8.230 nan 0.000 0.571 88 M N -1.723 117.849 119.600 -0.046 0.000 2.908 88 M HA -0.215 4.266 4.480 0.002 0.000 0.191 88 M C 0.922 177.210 176.300 -0.020 0.000 0.619 88 M CA 0.568 55.871 55.300 0.004 0.000 0.709 88 M CB -2.104 30.458 32.600 -0.064 0.000 2.554 88 M HN 0.468 nan 8.290 nan 0.000 0.356 89 L N 0.080 121.230 121.223 -0.122 0.000 2.005 89 L HA 0.115 4.456 4.340 0.002 0.000 0.207 89 L C 0.646 177.398 176.870 -0.197 0.000 1.072 89 L CA 2.069 56.714 54.840 -0.325 0.000 0.744 89 L CB -0.122 41.551 42.059 -0.644 0.000 0.895 89 L HN 0.217 nan 8.230 nan 0.000 0.433 90 F N 0.735 120.837 119.950 0.255 0.000 2.388 90 F HA 0.510 5.037 4.527 -0.001 0.000 0.358 90 F C -0.385 175.548 175.800 0.222 0.000 1.122 90 F CA -0.813 57.350 58.000 0.271 0.000 1.056 90 F CB 0.886 40.057 39.000 0.285 0.000 1.155 90 F HN -0.201 nan 8.300 nan 0.000 0.461 91 L N 2.378 123.836 121.223 0.391 0.000 2.370 91 L HA 0.565 4.907 4.340 0.002 0.000 0.266 91 L C -0.117 176.903 176.870 0.251 0.000 1.002 91 L CA -0.945 54.069 54.840 0.290 0.000 0.818 91 L CB 2.335 44.555 42.059 0.269 0.000 1.325 91 L HN 0.456 nan 8.230 nan 0.000 0.418 92 T N 1.341 116.004 114.554 0.180 0.000 2.913 92 T HA 0.115 4.466 4.350 0.002 0.000 0.297 92 T C -1.837 172.923 174.700 0.100 0.000 1.029 92 T CA -0.925 61.257 62.100 0.136 0.000 1.104 92 T CB 1.235 70.154 68.868 0.086 0.000 0.964 92 T HN 0.407 nan 8.240 nan 0.000 0.532 93 P HA -0.141 nan 4.420 nan 0.000 0.220 93 P C 1.285 178.546 177.300 -0.065 0.000 1.144 93 P CA 0.764 63.812 63.100 -0.086 0.000 0.800 93 P CB 0.159 31.781 31.700 -0.129 0.000 0.772 94 D N -0.918 119.469 120.400 -0.022 0.000 2.117 94 D HA -0.131 4.511 4.640 0.002 0.000 0.198 94 D C 0.771 177.046 176.300 -0.041 0.000 0.982 94 D CA 0.457 54.439 54.000 -0.030 0.000 0.828 94 D CB -0.530 40.263 40.800 -0.012 0.000 0.967 94 D HN 0.026 nan 8.370 nan 0.000 0.464 95 N N 1.270 119.959 118.700 -0.018 0.000 2.232 95 N HA -0.129 4.613 4.740 0.002 0.000 0.251 95 N C 0.385 175.830 175.510 -0.109 0.000 1.242 95 N CA 0.341 53.361 53.050 -0.049 0.000 0.837 95 N CB 0.980 39.491 38.487 0.039 0.000 1.079 95 N HN 0.082 nan 8.380 nan 0.000 0.461 96 D N 2.961 123.202 120.400 -0.265 0.000 2.097 96 D HA -0.127 4.514 4.640 0.002 0.000 0.197 96 D C 1.372 177.574 176.300 -0.164 0.000 0.984 96 D CA 1.376 55.201 54.000 -0.292 0.000 0.826 96 D CB -0.287 40.223 40.800 -0.484 0.000 0.973 96 D HN 0.632 nan 8.370 nan 0.000 0.460 97 F N 1.310 121.280 119.950 0.034 0.000 2.641 97 F HA 0.108 4.642 4.527 0.012 0.000 0.298 97 F C 1.401 177.233 175.800 0.053 0.000 1.146 97 F CA -0.406 57.618 58.000 0.039 0.000 1.464 97 F CB -0.259 38.767 39.000 0.043 0.000 1.101 97 F HN -0.180 nan 8.300 nan 0.000 0.585 98 A N 0.983 123.905 122.820 0.169 0.000 2.462 98 A HA 0.502 4.823 4.320 0.002 0.000 0.243 98 A C 0.668 178.309 177.584 0.095 0.000 1.076 98 A CA 0.425 52.545 52.037 0.140 0.000 0.773 98 A CB -0.179 18.863 19.000 0.070 0.000 1.010 98 A HN 0.299 nan 8.150 nan 0.000 0.493 99 G N -0.221 108.654 108.800 0.126 0.000 3.013 99 G HA2 0.530 4.491 3.960 0.002 0.000 0.278 99 G HA3 0.530 4.491 3.960 0.002 0.000 0.278 99 G C -0.926 174.003 174.900 0.048 0.000 1.353 99 G CA -0.247 44.909 45.100 0.093 0.000 1.043 99 G HN 0.646 nan 8.290 nan 0.000 0.523 100 D N -0.717 119.713 120.400 0.050 0.000 2.895 100 D HA 0.513 5.154 4.640 0.002 0.000 0.258 100 D C 0.306 176.760 176.300 0.256 0.000 1.311 100 D CA -0.295 53.732 54.000 0.045 0.000 0.843 100 D CB 0.833 41.599 40.800 -0.057 0.000 1.055 100 D HN 0.521 nan 8.370 nan 0.000 0.486 101 A N 0.141 123.150 122.820 0.314 0.000 2.386 101 A HA 0.594 4.915 4.320 0.002 0.000 0.311 101 A C 0.099 177.674 177.584 -0.016 0.000 1.068 101 A CA -0.686 51.462 52.037 0.185 0.000 0.743 101 A CB 1.567 20.685 19.000 0.197 0.000 1.258 101 A HN 0.073 nan 8.150 nan 0.000 0.429 102 Q N 0.352 120.021 119.800 -0.218 0.000 2.127 102 Q HA 0.191 4.532 4.340 0.002 0.000 0.222 102 Q C -1.027 174.747 176.000 -0.377 0.000 0.794 102 Q CA 0.000 55.397 55.803 -0.677 0.000 1.010 102 Q CB 1.062 29.425 28.738 -0.625 0.000 1.170 102 Q HN 0.782 nan 8.270 nan 0.000 0.479 103 D N 0.686 121.100 120.400 0.023 0.000 2.671 103 D HA 0.464 5.105 4.640 0.002 0.000 0.232 103 D C -1.232 175.255 176.300 0.312 0.000 1.114 103 D CA -0.523 53.593 54.000 0.193 0.000 0.858 103 D CB 2.886 43.736 40.800 0.084 0.000 1.544 103 D HN 0.023 nan 8.370 nan 0.000 0.471 104 I N 1.321 122.049 120.570 0.263 0.000 2.534 104 I HA 0.276 4.447 4.170 0.002 0.000 0.288 104 I C -2.758 173.408 176.117 0.081 0.000 1.077 104 I CA -2.355 59.035 61.300 0.150 0.000 1.051 104 I CB 2.550 40.578 38.000 0.046 0.000 1.234 104 I HN -0.073 nan 8.210 nan 0.000 0.425 105 P HA 0.048 nan 4.420 nan 0.000 0.261 105 P C 0.429 177.744 177.300 0.025 0.000 1.183 105 P CA 0.035 63.158 63.100 0.039 0.000 0.761 105 P CB 0.538 32.257 31.700 0.032 0.000 0.785 106 M N 4.001 123.617 119.600 0.026 0.000 2.144 106 M HA -0.223 4.258 4.480 0.002 0.000 0.260 106 M C 1.751 178.056 176.300 0.009 0.000 1.067 106 M CA 1.805 57.115 55.300 0.018 0.000 1.095 106 M CB -0.768 31.845 32.600 0.021 0.000 1.365 106 M HN 0.420 nan 8.290 nan 0.000 0.406 107 E N -1.225 118.981 120.200 0.010 0.000 2.110 107 E HA -0.190 4.161 4.350 0.002 0.000 0.193 107 E C 1.471 178.070 176.600 -0.001 0.000 0.988 107 E CA 1.872 58.275 56.400 0.005 0.000 0.804 107 E CB -0.127 29.577 29.700 0.007 0.000 0.745 107 E HN 0.566 nan 8.360 nan 0.000 0.458 108 T N 1.308 115.861 114.554 -0.000 0.000 2.929 108 T HA -0.078 4.274 4.350 0.002 0.000 0.271 108 T C 1.877 176.565 174.700 -0.021 0.000 1.085 108 T CA 0.788 62.883 62.100 -0.009 0.000 1.125 108 T CB -0.014 68.850 68.868 -0.007 0.000 0.874 108 T HN 0.155 nan 8.240 nan 0.000 0.494 109 L N 0.297 121.508 121.223 -0.020 0.000 2.145 109 L HA 0.076 4.417 4.340 0.002 0.000 0.201 109 L C 2.827 179.685 176.870 -0.021 0.000 1.075 109 L CA 0.753 55.577 54.840 -0.028 0.000 0.773 109 L CB -0.424 41.622 42.059 -0.023 0.000 0.936 109 L HN 0.046 nan 8.230 nan 0.000 0.451 110 E N 0.905 121.098 120.200 -0.012 0.000 2.097 110 E HA -0.266 4.085 4.350 0.002 0.000 0.196 110 E C 1.874 178.466 176.600 -0.013 0.000 1.000 110 E CA 1.412 57.806 56.400 -0.010 0.000 0.804 110 E CB -0.229 29.468 29.700 -0.005 0.000 0.740 110 E HN 0.572 nan 8.360 nan 0.000 0.454 111 E N 0.320 120.511 120.200 -0.014 0.000 2.401 111 E HA -0.148 4.203 4.350 0.002 0.000 0.199 111 E C 1.739 178.327 176.600 -0.020 0.000 1.023 111 E CA 0.625 57.016 56.400 -0.015 0.000 0.859 111 E CB 0.090 29.782 29.700 -0.013 0.000 0.780 111 E HN -0.036 nan 8.360 nan 0.000 0.523 112 K N 0.388 120.773 120.400 -0.025 0.000 2.242 112 K HA 0.039 4.361 4.320 0.002 0.000 0.200 112 K C 1.687 178.270 176.600 -0.029 0.000 1.050 112 K CA 0.472 56.740 56.287 -0.031 0.000 0.981 112 K CB 0.323 32.799 32.500 -0.041 0.000 0.795 112 K HN -0.173 nan 8.250 nan 0.000 0.477 113 K N 0.458 120.843 120.400 -0.025 0.000 2.280 113 K HA 0.029 4.350 4.320 0.002 0.000 0.202 113 K C 0.956 177.543 176.600 -0.021 0.000 1.047 113 K CA 0.859 57.132 56.287 -0.024 0.000 0.942 113 K CB -0.200 32.289 32.500 -0.019 0.000 0.739 113 K HN 0.078 nan 8.250 nan 0.000 0.457 114 A N 1.815 124.623 122.820 -0.019 0.000 2.426 114 A HA 0.140 4.461 4.320 0.002 0.000 0.247 114 A C 0.014 177.587 177.584 -0.019 0.000 1.389 114 A CA 0.170 52.197 52.037 -0.017 0.000 1.129 114 A CB -0.578 18.414 19.000 -0.014 0.000 0.928 114 A HN 0.304 nan 8.150 nan 0.000 0.557 115 S N 0.000 115.687 115.700 -0.022 0.000 2.498 115 S HA 0.000 4.471 4.470 0.002 0.000 0.327 115 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 115 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517