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 2pf5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVYHREARSG KYKLTYAEAK AVcEFEGGHL ATYKQLEAAR KIGFHVCAAG DATA SEQUENCE WMAKGRVGYP IVKPXXXXXX XKTGIIDYGI RLNRSERWDA YcYNP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.999 174.900 0.166 0.000 0.946 1 G CA 0.000 45.175 45.100 0.125 0.000 0.502 2 V N 1.002 120.934 119.914 0.030 0.000 2.547 2 V HA 0.791 4.902 4.120 -0.015 0.000 0.299 2 V C -0.516 175.430 176.094 -0.248 0.000 1.040 2 V CA -0.371 61.870 62.300 -0.099 0.000 0.913 2 V CB 0.778 32.454 31.823 -0.245 0.000 0.992 2 V HN 1.032 nan 8.190 nan 0.000 0.449 3 Y N 0.756 121.009 120.300 -0.077 0.000 2.638 3 Y HA 0.610 5.153 4.550 -0.011 0.000 0.335 3 Y C -0.705 175.425 175.900 0.384 0.000 1.155 3 Y CA -1.207 56.958 58.100 0.110 0.000 1.046 3 Y CB 1.373 39.878 38.460 0.075 0.000 1.303 3 Y HN 0.708 nan 8.280 nan 0.000 0.460 4 H N 2.316 121.705 119.070 0.532 0.000 2.463 4 H HA 0.696 5.241 4.556 -0.018 0.000 0.332 4 H C -1.374 174.049 175.328 0.158 0.000 1.127 4 H CA -0.725 55.395 56.048 0.120 0.000 1.238 4 H CB 1.723 31.551 29.762 0.111 0.000 1.478 4 H HN 0.869 nan 8.280 nan 0.000 0.499 5 R N 3.245 123.412 120.500 -0.555 0.000 2.621 5 R HA 0.256 4.587 4.340 -0.015 0.000 0.284 5 R C -1.211 174.805 176.300 -0.474 0.000 0.998 5 R CA -0.595 55.300 56.100 -0.341 0.000 0.895 5 R CB 1.595 31.887 30.300 -0.013 0.000 1.195 5 R HN 0.724 nan 8.270 nan 0.000 0.450 6 E N 1.962 121.996 120.200 -0.277 0.000 2.222 6 E HA 0.524 4.866 4.350 -0.015 0.000 0.272 6 E C -0.475 176.114 176.600 -0.018 0.000 0.982 6 E CA -1.016 55.322 56.400 -0.103 0.000 0.842 6 E CB 1.598 31.276 29.700 -0.037 0.000 1.144 6 E HN 0.742 nan 8.360 nan 0.000 0.397 7 A N 1.828 124.664 122.820 0.028 0.000 2.547 7 A HA -0.087 4.224 4.320 -0.015 0.000 0.233 7 A C 1.355 178.949 177.584 0.016 0.000 1.067 7 A CA 0.310 52.364 52.037 0.028 0.000 0.763 7 A CB 0.282 19.308 19.000 0.042 0.000 1.007 7 A HN 0.831 nan 8.150 nan 0.000 0.506 8 R N 0.673 121.179 120.500 0.011 0.000 2.117 8 R HA -0.169 4.162 4.340 -0.015 0.000 0.243 8 R C 1.979 178.283 176.300 0.006 0.000 1.143 8 R CA 2.165 58.269 56.100 0.008 0.000 0.968 8 R CB -0.323 29.978 30.300 0.001 0.000 0.863 8 R HN 0.927 nan 8.270 nan 0.000 0.444 9 S N -1.231 114.474 115.700 0.007 0.000 2.561 9 S HA 0.210 4.671 4.470 -0.015 0.000 0.225 9 S C 0.889 175.494 174.600 0.007 0.000 0.977 9 S CA 0.257 58.461 58.200 0.006 0.000 0.926 9 S CB 0.475 63.680 63.200 0.007 0.000 0.769 9 S HN 0.693 nan 8.310 nan 0.000 0.533 10 G N 0.953 109.760 108.800 0.011 0.000 2.298 10 G HA2 0.016 3.967 3.960 -0.015 0.000 0.309 10 G HA3 0.016 3.967 3.960 -0.015 0.000 0.309 10 G C -1.192 173.715 174.900 0.011 0.000 1.279 10 G CA -0.720 44.382 45.100 0.003 0.000 1.042 10 G HN 0.404 nan 8.290 nan 0.000 0.480 11 K N -0.035 120.349 120.400 -0.028 0.000 2.350 11 K HA 0.430 4.741 4.320 -0.015 0.000 0.279 11 K C -0.246 176.365 176.600 0.019 0.000 1.027 11 K CA -0.247 55.990 56.287 -0.083 0.000 0.969 11 K CB -0.088 32.253 32.500 -0.264 0.000 0.954 11 K HN 0.939 nan 8.250 nan 0.000 0.474 12 Y N 1.611 121.962 120.300 0.085 0.000 3.018 12 Y HA -0.225 4.327 4.550 0.004 0.000 0.181 12 Y C -0.127 175.779 175.900 0.010 0.000 1.542 12 Y CA 0.610 58.745 58.100 0.060 0.000 0.975 12 Y CB -1.581 36.869 38.460 -0.017 0.000 1.379 12 Y HN 0.736 nan 8.280 nan 0.000 0.423 13 K N -0.026 120.494 120.400 0.201 0.000 2.533 13 K HA 0.401 4.713 4.320 -0.015 0.000 0.202 13 K C -0.249 176.433 176.600 0.136 0.000 1.096 13 K CA -0.077 56.282 56.287 0.120 0.000 1.056 13 K CB 0.748 33.293 32.500 0.076 0.000 0.890 13 K HN 0.211 nan 8.250 nan 0.000 0.552 14 L N 1.825 123.184 121.223 0.226 0.000 2.296 14 L HA 0.339 4.670 4.340 -0.015 0.000 0.286 14 L C 0.644 177.733 176.870 0.365 0.000 1.023 14 L CA -0.849 54.135 54.840 0.240 0.000 0.812 14 L CB 1.516 43.728 42.059 0.256 0.000 1.223 14 L HN 0.111 nan 8.230 nan 0.000 0.421 15 T N -1.623 113.037 114.554 0.176 0.000 2.726 15 T HA -0.000 4.341 4.350 -0.015 0.000 0.294 15 T C 1.046 175.550 174.700 -0.327 0.000 1.013 15 T CA -0.070 62.094 62.100 0.106 0.000 0.996 15 T CB 0.688 69.561 68.868 0.009 0.000 1.016 15 T HN 0.493 nan 8.240 nan 0.000 0.529 16 Y N 1.453 121.111 120.300 -1.072 0.000 2.128 16 Y HA -0.066 4.488 4.550 0.007 0.000 0.284 16 Y C 2.726 178.260 175.900 -0.610 0.000 1.154 16 Y CA 1.976 59.146 58.100 -1.550 0.000 1.149 16 Y CB -1.194 36.354 38.460 -1.519 0.000 0.976 16 Y HN 0.792 nan 8.280 nan 0.000 0.505 17 A N 0.056 122.586 122.820 -0.483 0.000 1.933 17 A HA -0.195 4.116 4.320 -0.015 0.000 0.218 17 A C 2.113 179.519 177.584 -0.296 0.000 1.175 17 A CA 1.896 53.699 52.037 -0.390 0.000 0.628 17 A CB -0.694 18.196 19.000 -0.184 0.000 0.814 17 A HN 0.655 nan 8.150 nan 0.000 0.444 18 E N -0.288 119.784 120.200 -0.213 0.000 2.072 18 E HA -0.046 4.295 4.350 -0.015 0.000 0.191 18 E C 2.370 178.906 176.600 -0.107 0.000 0.985 18 E CA 0.793 57.119 56.400 -0.123 0.000 0.801 18 E CB -0.293 29.375 29.700 -0.055 0.000 0.750 18 E HN 0.609 nan 8.360 nan 0.000 0.452 19 A N 1.956 124.703 122.820 -0.122 0.000 1.865 19 A HA -0.293 4.018 4.320 -0.015 0.000 0.217 19 A C 2.086 179.611 177.584 -0.098 0.000 1.191 19 A CA 1.989 54.006 52.037 -0.033 0.000 0.623 19 A CB -0.501 18.553 19.000 0.090 0.000 0.826 19 A HN 0.097 nan 8.150 nan 0.000 0.444 20 K N -0.432 119.807 120.400 -0.268 0.000 2.032 20 K HA -0.144 4.167 4.320 -0.015 0.000 0.209 20 K C 2.134 178.667 176.600 -0.112 0.000 1.048 20 K CA 1.496 57.645 56.287 -0.230 0.000 0.927 20 K CB -0.383 31.849 32.500 -0.447 0.000 0.712 20 K HN 0.379 nan 8.250 nan 0.000 0.441 21 A N 0.425 123.175 122.820 -0.117 0.000 1.940 21 A HA -0.120 4.191 4.320 -0.015 0.000 0.219 21 A C 2.243 179.835 177.584 0.013 0.000 1.176 21 A CA 1.727 53.731 52.037 -0.055 0.000 0.631 21 A CB -0.627 18.323 19.000 -0.084 0.000 0.814 21 A HN 0.193 nan 8.150 nan 0.000 0.446 22 V N -0.836 119.084 119.914 0.011 0.000 2.295 22 V HA -0.317 3.794 4.120 -0.015 0.000 0.246 22 V C 2.661 178.829 176.094 0.123 0.000 1.049 22 V CA 2.076 64.430 62.300 0.089 0.000 1.024 22 V CB -1.040 30.820 31.823 0.061 0.000 0.648 22 V HN 0.722 nan 8.190 nan 0.000 0.447 23 c N -0.143 118.484 118.600 0.045 0.000 2.429 23 c HA -0.146 4.415 4.570 -0.015 0.000 0.277 23 c C 2.649 176.726 174.090 -0.022 0.000 1.262 23 c CA 0.921 57.256 56.329 0.010 0.000 1.733 23 c CB -1.048 41.448 42.510 -0.023 0.000 2.010 23 c HN 0.629 nan 8.230 nan 0.000 0.483 24 E N -0.014 120.172 120.200 -0.024 0.000 2.077 24 E HA -0.219 4.122 4.350 -0.015 0.000 0.193 24 E C 1.851 178.463 176.600 0.021 0.000 0.989 24 E CA 1.226 57.588 56.400 -0.063 0.000 0.800 24 E CB -0.332 29.358 29.700 -0.018 0.000 0.746 24 E HN 0.699 nan 8.360 nan 0.000 0.452 25 F N 2.128 122.042 119.950 -0.061 0.000 2.202 25 F HA -0.151 4.367 4.527 -0.016 0.000 0.301 25 F C 1.634 177.414 175.800 -0.033 0.000 1.082 25 F CA 1.417 59.393 58.000 -0.041 0.000 1.313 25 F CB 0.108 39.092 39.000 -0.028 0.000 1.024 25 F HN -0.099 nan 8.300 nan 0.000 0.495 26 E N -0.753 119.399 120.200 -0.080 0.000 2.479 26 E HA 0.199 4.540 4.350 -0.015 0.000 0.193 26 E C 1.397 177.917 176.600 -0.132 0.000 1.049 26 E CA 0.458 56.762 56.400 -0.160 0.000 0.870 26 E CB -0.159 29.566 29.700 0.041 0.000 0.944 26 E HN 0.556 nan 8.360 nan 0.000 0.492 27 G N 0.516 109.231 108.800 -0.142 0.000 2.179 27 G HA2 -0.191 3.760 3.960 -0.015 0.000 0.220 27 G HA3 -0.191 3.760 3.960 -0.015 0.000 0.220 27 G C 0.383 175.166 174.900 -0.196 0.000 0.990 27 G CA -0.282 44.727 45.100 -0.152 0.000 0.646 27 G HN 0.500 nan 8.290 nan 0.000 0.517 28 G N -1.334 107.327 108.800 -0.232 0.000 3.211 28 G HA2 0.734 4.685 3.960 -0.015 0.000 0.167 28 G HA3 0.734 4.685 3.960 -0.015 0.000 0.167 28 G C -0.727 173.786 174.900 -0.644 0.000 1.212 28 G CA -0.323 44.581 45.100 -0.327 0.000 0.928 28 G HN 0.460 nan 8.290 nan 0.000 0.607 29 H N -1.440 117.653 119.070 0.039 0.000 2.990 29 H HA 0.345 4.891 4.556 -0.016 0.000 0.343 29 H C -0.661 174.710 175.328 0.071 0.000 1.270 29 H CA -0.621 55.464 56.048 0.060 0.000 1.118 29 H CB 1.382 31.199 29.762 0.093 0.000 1.861 29 H HN 0.229 nan 8.280 nan 0.000 0.544 30 L N 1.282 122.627 121.223 0.204 0.000 2.485 30 L HA 0.193 4.524 4.340 -0.015 0.000 0.275 30 L C 0.974 177.972 176.870 0.213 0.000 1.207 30 L CA -0.279 54.672 54.840 0.184 0.000 0.855 30 L CB 0.292 42.478 42.059 0.212 0.000 1.114 30 L HN 0.614 nan 8.230 nan 0.000 0.485 31 A N 2.345 125.283 122.820 0.197 0.000 2.462 31 A HA 0.368 4.679 4.320 -0.015 0.000 0.243 31 A C 0.541 178.191 177.584 0.111 0.000 1.076 31 A CA -0.191 51.935 52.037 0.149 0.000 0.773 31 A CB 0.121 19.197 19.000 0.128 0.000 1.010 31 A HN 0.771 nan 8.150 nan 0.000 0.493 32 T N -0.168 114.403 114.554 0.029 0.000 2.828 32 T HA 0.178 4.519 4.350 -0.015 0.000 0.290 32 T C 0.898 175.625 174.700 0.046 0.000 1.019 32 T CA 0.426 62.556 62.100 0.050 0.000 1.031 32 T CB 0.200 69.073 68.868 0.009 0.000 1.001 32 T HN 0.609 nan 8.240 nan 0.000 0.531 33 Y N 1.752 122.040 120.300 -0.020 0.000 2.151 33 Y HA -0.132 4.408 4.550 -0.017 0.000 0.284 33 Y C 2.512 178.375 175.900 -0.062 0.000 1.166 33 Y CA 1.896 59.969 58.100 -0.044 0.000 1.163 33 Y CB -0.244 38.191 38.460 -0.042 0.000 0.974 33 Y HN 0.712 nan 8.280 nan 0.000 0.511 34 K N -0.302 120.159 120.400 0.102 0.000 2.148 34 K HA -0.206 4.105 4.320 -0.015 0.000 0.204 34 K C 2.121 178.647 176.600 -0.123 0.000 1.050 34 K CA 1.698 57.989 56.287 0.006 0.000 0.942 34 K CB -0.157 32.363 32.500 0.033 0.000 0.724 34 K HN 0.495 nan 8.250 nan 0.000 0.446 35 Q N 0.450 120.153 119.800 -0.162 0.000 2.046 35 Q HA -0.146 4.185 4.340 -0.015 0.000 0.200 35 Q C 2.110 177.997 176.000 -0.189 0.000 0.975 35 Q CA 1.080 56.744 55.803 -0.232 0.000 0.836 35 Q CB -0.118 28.390 28.738 -0.383 0.000 0.896 35 Q HN 0.149 nan 8.270 nan 0.000 0.428 36 L N 1.188 122.293 121.223 -0.196 0.000 2.042 36 L HA -0.230 4.101 4.340 -0.015 0.000 0.210 36 L C 2.196 178.932 176.870 -0.223 0.000 1.076 36 L CA 2.061 56.781 54.840 -0.199 0.000 0.749 36 L CB -0.432 41.455 42.059 -0.287 0.000 0.893 36 L HN 0.167 nan 8.230 nan 0.000 0.432 37 E N -0.184 119.804 120.200 -0.353 0.000 2.051 37 E HA -0.177 4.164 4.350 -0.015 0.000 0.192 37 E C 2.097 178.621 176.600 -0.127 0.000 0.991 37 E CA 1.606 57.832 56.400 -0.290 0.000 0.799 37 E CB -0.435 29.062 29.700 -0.339 0.000 0.748 37 E HN 0.510 nan 8.360 nan 0.000 0.449 38 A N 0.992 123.748 122.820 -0.107 0.000 1.908 38 A HA -0.084 4.227 4.320 -0.015 0.000 0.218 38 A C 2.498 180.065 177.584 -0.027 0.000 1.181 38 A CA 2.344 54.346 52.037 -0.058 0.000 0.627 38 A CB -1.204 17.756 19.000 -0.066 0.000 0.818 38 A HN 0.423 nan 8.150 nan 0.000 0.445 39 A N -0.482 122.316 122.820 -0.036 0.000 1.908 39 A HA -0.212 4.099 4.320 -0.015 0.000 0.218 39 A C 2.281 179.949 177.584 0.140 0.000 1.181 39 A CA 1.830 53.872 52.037 0.010 0.000 0.627 39 A CB -0.538 18.386 19.000 -0.128 0.000 0.818 39 A HN 0.548 nan 8.150 nan 0.000 0.445 40 R N -0.088 120.487 120.500 0.126 0.000 2.081 40 R HA -0.128 4.203 4.340 -0.015 0.000 0.235 40 R C 2.010 178.348 176.300 0.063 0.000 1.131 40 R CA 1.671 57.839 56.100 0.113 0.000 0.960 40 R CB -0.251 30.052 30.300 0.004 0.000 0.856 40 R HN 0.518 nan 8.270 nan 0.000 0.436 41 K N 0.448 120.863 120.400 0.025 0.000 2.218 41 K HA -0.145 4.166 4.320 -0.015 0.000 0.205 41 K C 1.626 178.247 176.600 0.035 0.000 1.046 41 K CA 1.579 57.876 56.287 0.016 0.000 0.933 41 K CB -0.119 32.382 32.500 0.002 0.000 0.728 41 K HN 0.454 nan 8.250 nan 0.000 0.454 42 I N -4.235 116.369 120.570 0.057 0.000 3.816 42 I HA 0.372 4.533 4.170 -0.015 0.000 0.334 42 I C 0.501 176.682 176.117 0.107 0.000 1.551 42 I CA -0.120 61.219 61.300 0.066 0.000 1.153 42 I CB 0.820 38.851 38.000 0.051 0.000 1.197 42 I HN 0.122 nan 8.210 nan 0.000 0.439 43 G N 1.365 110.246 108.800 0.136 0.000 2.192 43 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.193 43 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.193 43 G C -0.156 174.925 174.900 0.300 0.000 0.999 43 G CA -0.449 44.755 45.100 0.172 0.000 0.659 43 G HN 0.355 nan 8.290 nan 0.000 0.503 44 F N 5.233 125.248 119.950 0.109 0.000 2.466 44 F HA 0.567 5.083 4.527 -0.019 0.000 0.363 44 F C 0.624 176.506 175.800 0.136 0.000 1.109 44 F CA -0.947 57.115 58.000 0.103 0.000 1.161 44 F CB 0.193 39.231 39.000 0.062 0.000 1.117 44 F HN 0.402 nan 8.300 nan 0.000 0.539 45 H N 4.965 123.809 119.070 -0.378 0.000 2.782 45 H HA 0.712 5.258 4.556 -0.017 0.000 0.347 45 H C -2.043 173.023 175.328 -0.436 0.000 1.038 45 H CA -1.179 54.656 56.048 -0.355 0.000 1.255 45 H CB 0.816 30.493 29.762 -0.142 0.000 1.623 45 H HN 0.355 nan 8.280 nan 0.000 0.525 46 V N 2.993 122.663 119.914 -0.407 0.000 2.668 46 V HA 0.090 4.201 4.120 -0.015 0.000 0.304 46 V C 0.058 176.058 176.094 -0.157 0.000 1.071 46 V CA -0.814 61.272 62.300 -0.357 0.000 0.894 46 V CB 1.697 33.276 31.823 -0.406 0.000 1.008 46 V HN 0.988 nan 8.190 nan 0.000 0.425 47 C N 5.560 124.750 119.300 -0.183 0.000 2.700 47 C HA 0.779 5.230 4.460 -0.015 0.000 0.529 47 C C 0.680 175.435 174.990 -0.392 0.000 1.093 47 C CA 0.243 59.107 59.018 -0.256 0.000 1.320 47 C CB -2.005 25.650 27.740 -0.142 0.000 1.478 47 C HN 1.009 nan 8.230 nan 0.000 0.598 48 A N 2.956 125.540 122.820 -0.393 0.000 2.485 48 A HA 0.699 5.010 4.320 -0.015 0.000 0.285 48 A C -0.225 177.421 177.584 0.104 0.000 1.045 48 A CA 0.006 51.966 52.037 -0.129 0.000 0.792 48 A CB 0.281 19.198 19.000 -0.139 0.000 1.307 48 A HN 1.229 nan 8.150 nan 0.000 0.406 49 A N 1.367 124.271 122.820 0.139 0.000 2.477 49 A HA 0.652 4.963 4.320 -0.015 0.000 0.246 49 A C 0.700 178.372 177.584 0.148 0.000 1.078 49 A CA 0.643 52.656 52.037 -0.041 0.000 0.770 49 A CB 0.211 18.836 19.000 -0.626 0.000 1.011 49 A HN 2.179 nan 8.150 nan 0.000 0.494 50 G N 0.663 109.567 108.800 0.173 0.000 2.659 50 G HA2 0.506 4.457 3.960 -0.015 0.000 0.296 50 G HA3 0.506 4.457 3.960 -0.015 0.000 0.296 50 G C -0.945 174.036 174.900 0.134 0.000 1.369 50 G CA -0.867 44.351 45.100 0.197 0.000 0.937 50 G HN 0.732 nan 8.290 nan 0.000 0.485 51 W N 1.055 122.505 121.300 0.250 0.000 2.193 51 W HA 0.456 5.118 4.660 0.003 0.000 0.338 51 W C 0.985 177.683 176.519 0.299 0.000 1.310 51 W CA -0.094 57.416 57.345 0.276 0.000 1.243 51 W CB 0.644 30.327 29.460 0.371 0.000 1.165 51 W HN 0.599 nan 8.180 nan 0.000 0.566 52 M N 1.478 121.412 119.600 0.557 0.000 2.948 52 M HA 0.847 5.318 4.480 -0.015 0.000 0.278 52 M C -0.510 176.036 176.300 0.410 0.000 1.293 52 M CA -1.268 54.278 55.300 0.411 0.000 0.777 52 M CB 0.926 33.699 32.600 0.288 0.000 1.713 52 M HN 0.341 nan 8.290 nan 0.000 0.444 53 A N 0.946 123.942 122.820 0.293 0.000 2.561 53 A HA 0.254 4.565 4.320 -0.015 0.000 0.234 53 A C 0.440 178.160 177.584 0.227 0.000 1.055 53 A CA 0.834 53.028 52.037 0.262 0.000 0.756 53 A CB -0.357 18.745 19.000 0.169 0.000 0.986 53 A HN 0.953 nan 8.150 nan 0.000 0.505 54 K N 0.165 120.694 120.400 0.216 0.000 3.553 54 K HA -0.206 4.105 4.320 -0.015 0.000 0.303 54 K C 0.918 177.480 176.600 -0.064 0.000 1.327 54 K CA 1.123 57.462 56.287 0.087 0.000 0.983 54 K CB -1.986 30.549 32.500 0.059 0.000 1.275 54 K HN 2.487 nan 8.250 nan 0.000 0.453 55 G N 1.233 109.941 108.800 -0.153 0.000 2.143 55 G HA2 -0.374 3.578 3.960 -0.015 0.000 0.248 55 G HA3 -0.374 3.578 3.960 -0.015 0.000 0.248 55 G C 0.008 175.010 174.900 0.170 0.000 0.991 55 G CA 0.680 45.584 45.100 -0.326 0.000 0.689 55 G HN 0.399 nan 8.290 nan 0.000 0.522 56 R N -0.469 120.126 120.500 0.157 0.000 2.694 56 R HA 0.505 4.837 4.340 -0.015 0.000 0.268 56 R C -0.059 176.276 176.300 0.058 0.000 1.061 56 R CA -0.008 56.152 56.100 0.099 0.000 1.133 56 R CB 0.587 30.942 30.300 0.092 0.000 1.020 56 R HN 0.109 nan 8.270 nan 0.000 0.475 57 V N 2.582 122.396 119.914 -0.167 0.000 2.656 57 V HA 0.794 4.905 4.120 -0.015 0.000 0.307 57 V C 0.395 176.272 176.094 -0.360 0.000 1.051 57 V CA -0.058 61.987 62.300 -0.425 0.000 0.893 57 V CB 1.768 32.982 31.823 -1.015 0.000 0.999 57 V HN 1.062 nan 8.190 nan 0.000 0.426 58 G N 2.868 111.465 108.800 -0.339 0.000 2.489 58 G HA2 0.676 4.627 3.960 -0.015 0.000 0.305 58 G HA3 0.676 4.627 3.960 -0.015 0.000 0.305 58 G C -1.918 172.865 174.900 -0.194 0.000 1.311 58 G CA -0.241 44.619 45.100 -0.401 0.000 0.813 58 G HN 1.210 nan 8.290 nan 0.000 0.480 59 Y N -2.347 117.728 120.300 -0.375 0.000 2.558 59 Y HA 0.755 5.294 4.550 -0.020 0.000 0.333 59 Y C -3.059 172.653 175.900 -0.312 0.000 1.125 59 Y CA -2.689 55.213 58.100 -0.331 0.000 1.039 59 Y CB 1.846 40.208 38.460 -0.164 0.000 1.331 59 Y HN 0.523 nan 8.280 nan 0.000 0.456 60 P HA 0.434 nan 4.420 nan 0.000 0.293 60 P C -0.772 176.483 177.300 -0.075 0.000 1.300 60 P CA -0.017 62.959 63.100 -0.207 0.000 0.792 60 P CB 1.808 33.379 31.700 -0.215 0.000 0.925 61 I N 3.676 124.197 120.570 -0.082 0.000 2.378 61 I HA 0.194 4.355 4.170 -0.015 0.000 0.291 61 I C 1.358 177.455 176.117 -0.035 0.000 0.992 61 I CA -0.819 60.471 61.300 -0.016 0.000 1.154 61 I CB 2.171 40.159 38.000 -0.020 0.000 1.315 61 I HN 0.081 nan 8.210 nan 0.000 0.448 62 V N 4.681 124.574 119.914 -0.034 0.000 2.672 62 V HA 0.104 4.215 4.120 -0.015 0.000 0.242 62 V C 0.488 176.525 176.094 -0.094 0.000 1.059 62 V CA 1.111 63.370 62.300 -0.067 0.000 1.081 62 V CB -0.142 31.631 31.823 -0.084 0.000 0.752 62 V HN 0.583 nan 8.190 nan 0.000 0.472 63 K N 0.823 121.144 120.400 -0.132 0.000 2.426 63 K HA 0.496 4.807 4.320 -0.015 0.000 0.254 63 K C -2.630 173.933 176.600 -0.062 0.000 0.936 63 K CA -2.127 54.099 56.287 -0.103 0.000 0.801 63 K CB 2.040 34.458 32.500 -0.138 0.000 1.139 63 K HN 0.055 nan 8.250 nan 0.000 0.424 73 T N -0.331 114.202 114.554 -0.035 0.000 2.937 73 T HA 0.511 4.852 4.350 -0.015 0.000 0.316 73 T C 0.825 175.490 174.700 -0.058 0.000 1.079 73 T CA 0.891 62.964 62.100 -0.046 0.000 1.131 73 T CB 0.954 69.799 68.868 -0.038 0.000 1.000 73 T HN 1.214 nan 8.240 nan 0.000 0.549 74 G N 1.951 110.706 108.800 -0.075 0.000 2.353 74 G HA2 0.099 4.050 3.960 -0.015 0.000 0.615 74 G HA3 0.099 4.050 3.960 -0.015 0.000 0.615 74 G C -0.840 173.968 174.900 -0.153 0.000 1.280 74 G CA -0.702 44.346 45.100 -0.087 0.000 1.000 74 G HN 0.992 nan 8.290 nan 0.000 0.516 75 I N 1.216 121.687 120.570 -0.164 0.000 2.416 75 I HA 0.247 4.408 4.170 -0.015 0.000 0.288 75 I C 0.520 176.480 176.117 -0.261 0.000 1.051 75 I CA -0.691 60.457 61.300 -0.253 0.000 1.375 75 I CB 0.901 38.738 38.000 -0.273 0.000 1.407 75 I HN 0.243 nan 8.210 nan 0.000 0.516 76 I N 5.435 125.686 120.570 -0.532 0.000 2.379 76 I HA 0.053 4.214 4.170 -0.015 0.000 0.290 76 I C 0.105 175.988 176.117 -0.390 0.000 1.063 76 I CA 0.099 61.080 61.300 -0.533 0.000 1.351 76 I CB 0.377 37.770 38.000 -1.012 0.000 1.410 76 I HN 0.530 nan 8.210 nan 0.000 0.505 77 D N 6.303 126.620 120.400 -0.137 0.000 2.317 77 D HA 0.136 4.767 4.640 -0.015 0.000 0.234 77 D C 0.194 176.542 176.300 0.080 0.000 1.112 77 D CA -0.150 53.818 54.000 -0.053 0.000 0.840 77 D CB 0.641 41.427 40.800 -0.025 0.000 1.078 77 D HN 0.232 nan 8.370 nan 0.000 0.486 78 Y N 2.915 123.097 120.300 -0.196 0.000 2.466 78 Y HA 0.336 4.843 4.550 -0.072 0.000 0.272 78 Y C 1.533 177.327 175.900 -0.178 0.000 1.169 78 Y CA 0.066 58.034 58.100 -0.220 0.000 1.285 78 Y CB -0.254 37.962 38.460 -0.407 0.000 1.078 78 Y HN 0.655 nan 8.280 nan 0.000 0.523 79 G N 0.696 109.499 108.800 0.005 0.000 2.829 79 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.628 79 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.628 79 G C -0.506 174.381 174.900 -0.021 0.000 1.412 79 G CA -0.710 44.377 45.100 -0.022 0.000 0.864 79 G HN 0.136 nan 8.290 nan 0.000 0.544 80 I N 1.705 122.269 120.570 -0.009 0.000 2.436 80 I HA 0.184 4.345 4.170 -0.015 0.000 0.289 80 I C 0.995 177.137 176.117 0.042 0.000 1.083 80 I CA -0.515 60.795 61.300 0.018 0.000 1.372 80 I CB 0.550 38.549 38.000 -0.001 0.000 1.408 80 I HN 0.271 nan 8.210 nan 0.000 0.516 81 R N 6.035 126.599 120.500 0.106 0.000 2.298 81 R HA 0.117 4.448 4.340 -0.015 0.000 0.310 81 R C 0.817 177.209 176.300 0.153 0.000 1.068 81 R CA -0.512 55.680 56.100 0.153 0.000 0.957 81 R CB 0.672 31.133 30.300 0.268 0.000 1.003 81 R HN 0.621 nan 8.270 nan 0.000 0.454 82 L N 2.384 123.672 121.223 0.109 0.000 2.017 82 L HA -0.134 4.197 4.340 -0.015 0.000 0.208 82 L C 0.667 177.607 176.870 0.116 0.000 1.073 82 L CA 1.683 56.575 54.840 0.086 0.000 0.745 82 L CB -0.177 41.919 42.059 0.061 0.000 0.894 82 L HN 0.521 nan 8.230 nan 0.000 0.432 83 N N 0.172 118.971 118.700 0.165 0.000 2.469 83 N HA 0.046 4.777 4.740 -0.015 0.000 0.239 83 N C 0.296 175.984 175.510 0.296 0.000 1.053 83 N CA -0.096 53.061 53.050 0.179 0.000 0.937 83 N CB 0.455 39.035 38.487 0.155 0.000 1.163 83 N HN 0.091 nan 8.380 nan 0.000 0.509 84 R N 1.600 122.220 120.500 0.200 0.000 2.323 84 R HA 0.103 4.435 4.340 -0.015 0.000 0.198 84 R C 0.440 176.828 176.300 0.147 0.000 0.988 84 R CA 0.205 56.389 56.100 0.140 0.000 1.041 84 R CB -0.275 30.012 30.300 -0.022 0.000 0.926 84 R HN 0.425 nan 8.270 nan 0.000 0.476 85 S N 0.410 116.222 115.700 0.186 0.000 2.556 85 S HA 0.080 4.541 4.470 -0.015 0.000 0.216 85 S C 0.350 175.077 174.600 0.210 0.000 0.970 85 S CA -0.181 58.110 58.200 0.153 0.000 0.912 85 S CB 0.437 63.689 63.200 0.086 0.000 0.790 85 S HN 0.311 nan 8.310 nan 0.000 0.504 86 E N 1.901 122.312 120.200 0.353 0.000 2.418 86 E HA 0.115 4.456 4.350 -0.015 0.000 0.261 86 E C -0.071 176.674 176.600 0.242 0.000 1.070 86 E CA 0.371 56.904 56.400 0.222 0.000 0.931 86 E CB 0.460 30.342 29.700 0.304 0.000 0.954 86 E HN 0.230 nan 8.360 nan 0.000 0.439 87 R N 2.362 122.748 120.500 -0.190 0.000 2.343 87 R HA 0.373 4.704 4.340 -0.015 0.000 0.320 87 R C -0.966 175.110 176.300 -0.373 0.000 0.956 87 R CA -0.344 55.723 56.100 -0.055 0.000 0.836 87 R CB 0.910 31.197 30.300 -0.022 0.000 1.151 87 R HN 0.495 nan 8.270 nan 0.000 0.450 88 W N 0.408 121.828 121.300 0.200 0.000 3.429 88 W HA 0.328 4.998 4.660 0.017 0.000 0.355 88 W C 0.004 176.679 176.519 0.259 0.000 1.131 88 W CA -0.656 56.666 57.345 -0.038 0.000 1.031 88 W CB 0.770 29.928 29.460 -0.503 0.000 1.534 88 W HN 0.341 nan 8.180 nan 0.000 0.605 89 D N -0.276 120.462 120.400 0.564 0.000 2.475 89 D HA 0.659 5.290 4.640 -0.015 0.000 0.286 89 D C -0.804 175.654 176.300 0.265 0.000 1.205 89 D CA -0.167 54.037 54.000 0.340 0.000 1.092 89 D CB 0.338 41.323 40.800 0.310 0.000 1.147 89 D HN 0.314 nan 8.370 nan 0.000 0.575 90 A N -0.522 122.302 122.820 0.006 0.000 2.449 90 A HA 0.570 4.881 4.320 -0.015 0.000 0.302 90 A C -1.819 175.613 177.584 -0.254 0.000 1.048 90 A CA -0.561 51.502 52.037 0.042 0.000 0.708 90 A CB 0.829 19.868 19.000 0.065 0.000 1.274 90 A HN 0.444 nan 8.150 nan 0.000 0.410 91 Y N 0.772 121.178 120.300 0.177 0.000 2.356 91 Y HA 0.437 4.974 4.550 -0.021 0.000 0.334 91 Y C 0.270 176.162 175.900 -0.014 0.000 0.958 91 Y CA -0.271 57.899 58.100 0.117 0.000 1.196 91 Y CB 1.570 40.139 38.460 0.182 0.000 1.137 91 Y HN 0.731 nan 8.280 nan 0.000 0.485 92 c N 3.244 121.742 118.600 -0.170 0.000 2.365 92 c HA 0.392 4.953 4.570 -0.015 0.000 0.349 92 c C -0.621 173.334 174.090 -0.224 0.000 1.191 92 c CA -1.053 55.082 56.329 -0.323 0.000 2.114 92 c CB 0.373 42.395 42.510 -0.814 0.000 2.367 92 c HN 0.715 nan 8.230 nan 0.000 0.530 93 Y N 3.091 123.295 120.300 -0.159 0.000 2.328 93 Y HA 0.494 5.036 4.550 -0.014 0.000 0.333 93 Y C -0.291 175.617 175.900 0.013 0.000 0.958 93 Y CA -0.554 57.513 58.100 -0.056 0.000 1.167 93 Y CB 0.596 39.063 38.460 0.013 0.000 1.151 93 Y HN 0.723 nan 8.280 nan 0.000 0.470 94 N N 8.790 127.199 118.700 -0.485 0.000 2.609 94 N HA 0.324 5.055 4.740 -0.015 0.000 0.268 94 N C -3.099 172.107 175.510 -0.507 0.000 1.106 94 N CA -1.499 51.310 53.050 -0.402 0.000 0.823 94 N CB 1.912 40.380 38.487 -0.032 0.000 1.263 94 N HN 0.435 nan 8.380 nan 0.000 0.533 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 62.877 63.100 -0.371 0.000 0.800 95 P CB 0.000 31.560 31.700 -0.233 0.000 0.726