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 2hgi_1_W DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.299 176.300 -0.002 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 9 N N 1.307 120.006 118.700 -0.001 0.000 2.405 9 N HA 0.531 5.271 4.740 0.000 0.000 0.274 9 N C -1.878 173.633 175.510 0.001 0.000 1.170 9 N CA -0.738 52.312 53.050 -0.001 0.000 0.848 9 N CB 2.933 41.418 38.487 -0.002 0.000 1.629 9 N HN 0.037 nan 8.380 nan 0.000 0.481 10 L N -0.157 121.067 121.223 0.002 0.000 2.591 10 L HA 0.507 4.847 4.340 0.000 0.000 0.257 10 L C -1.404 175.470 176.870 0.006 0.000 0.935 10 L CA -0.189 54.653 54.840 0.005 0.000 0.873 10 L CB 2.182 44.245 42.059 0.007 0.000 1.397 10 L HN 0.463 nan 8.230 nan 0.000 0.414 11 S N 3.447 119.151 115.700 0.007 0.000 2.528 11 S HA 0.807 5.277 4.470 0.000 0.000 0.303 11 S C 0.429 175.037 174.600 0.014 0.000 1.123 11 S CA 0.265 58.470 58.200 0.009 0.000 1.138 11 S CB 1.098 64.302 63.200 0.006 0.000 0.984 11 S HN 0.988 nan 8.310 nan 0.000 0.474 12 A N 1.955 124.787 122.820 0.021 0.000 2.732 12 A HA 0.225 4.545 4.320 0.000 0.000 0.201 12 A C 1.024 178.634 177.584 0.043 0.000 1.390 12 A CA -0.179 51.873 52.037 0.025 0.000 1.064 12 A CB -0.359 18.654 19.000 0.022 0.000 1.348 12 A HN 0.581 nan 8.150 nan 0.000 0.565 13 L N 0.970 122.221 121.223 0.048 0.000 2.351 13 L HA -0.124 4.216 4.340 0.000 0.000 0.220 13 L C 1.896 178.825 176.870 0.099 0.000 1.127 13 L CA 1.973 56.861 54.840 0.080 0.000 0.786 13 L CB -1.196 40.879 42.059 0.026 0.000 0.914 13 L HN 0.340 nan 8.230 nan 0.000 0.443 14 K N -0.027 120.406 120.400 0.056 0.000 2.015 14 K HA -0.246 4.074 4.320 0.000 0.000 0.220 14 K C 2.171 178.810 176.600 0.065 0.000 1.055 14 K CA 1.627 57.942 56.287 0.047 0.000 0.951 14 K CB -0.527 31.989 32.500 0.027 0.000 0.725 14 K HN 0.165 nan 8.250 nan 0.000 0.449 15 R N 0.552 121.082 120.500 0.050 0.000 2.190 15 R HA -0.237 4.103 4.340 0.000 0.000 0.255 15 R C 2.236 178.556 176.300 0.033 0.000 1.143 15 R CA 1.752 57.868 56.100 0.027 0.000 0.965 15 R CB -1.345 28.964 30.300 0.015 0.000 0.889 15 R HN 0.523 nan 8.270 nan 0.000 0.448 16 H N 0.856 119.923 119.070 -0.005 0.000 2.325 16 H HA -0.066 4.490 4.556 0.000 0.000 0.296 16 H C 2.243 177.568 175.328 -0.005 0.000 1.053 16 H CA 2.229 58.275 56.048 -0.005 0.000 1.204 16 H CB -0.096 29.663 29.762 -0.004 0.000 1.383 16 H HN 0.098 nan 8.280 nan 0.000 0.532 17 R N 0.297 120.935 120.500 0.230 0.000 2.191 17 R HA -0.283 4.057 4.340 0.000 0.000 0.248 17 R C 2.682 179.027 176.300 0.076 0.000 1.127 17 R CA 2.769 58.945 56.100 0.127 0.000 0.943 17 R CB -0.415 29.924 30.300 0.065 0.000 0.891 17 R HN 0.667 nan 8.270 nan 0.000 0.439 18 Q N 0.011 119.840 119.800 0.048 0.000 2.002 18 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 18 Q C 2.172 178.175 176.000 0.005 0.000 0.988 18 Q CA 1.834 57.649 55.803 0.019 0.000 0.843 18 Q CB -0.655 28.089 28.738 0.009 0.000 0.908 18 Q HN 0.347 nan 8.270 nan 0.000 0.420 19 S N 1.657 117.348 115.700 -0.014 0.000 2.390 19 S HA -0.239 4.231 4.470 0.000 0.000 0.234 19 S C 2.002 176.583 174.600 -0.031 0.000 1.063 19 S CA 1.697 59.867 58.200 -0.050 0.000 1.108 19 S CB -0.609 62.514 63.200 -0.128 0.000 0.975 19 S HN 0.408 nan 8.310 nan 0.000 0.442 20 L N 1.094 122.318 121.223 0.002 0.000 1.924 20 L HA -0.214 4.126 4.340 0.000 0.000 0.222 20 L C 2.793 179.669 176.870 0.010 0.000 1.081 20 L CA 2.301 57.155 54.840 0.024 0.000 0.780 20 L CB -1.009 41.092 42.059 0.070 0.000 0.891 20 L HN 0.342 nan 8.230 nan 0.000 0.434 21 K N -0.044 120.366 120.400 0.015 0.000 2.023 21 K HA -0.303 4.017 4.320 0.000 0.000 0.227 21 K C 2.114 178.712 176.600 -0.003 0.000 1.054 21 K CA 2.267 58.558 56.287 0.007 0.000 0.977 21 K CB -0.451 32.053 32.500 0.007 0.000 0.733 21 K HN 0.290 nan 8.250 nan 0.000 0.451 22 R N 0.381 120.875 120.500 -0.009 0.000 2.154 22 R HA -0.222 4.118 4.340 0.000 0.000 0.236 22 R C 2.470 178.759 176.300 -0.019 0.000 1.121 22 R CA 1.817 57.906 56.100 -0.017 0.000 0.915 22 R CB -0.743 29.541 30.300 -0.025 0.000 0.856 22 R HN 0.319 nan 8.270 nan 0.000 0.431 23 R N 1.806 122.292 120.500 -0.023 0.000 2.189 23 R HA -0.244 4.096 4.340 0.000 0.000 0.252 23 R C 2.201 178.492 176.300 -0.015 0.000 1.134 23 R CA 2.200 58.286 56.100 -0.023 0.000 0.954 23 R CB -0.912 29.372 30.300 -0.026 0.000 0.890 23 R HN 0.304 nan 8.270 nan 0.000 0.443 24 L N 0.133 121.351 121.223 -0.008 0.000 1.941 24 L HA -0.252 4.088 4.340 0.000 0.000 0.224 24 L C 3.043 179.909 176.870 -0.007 0.000 1.081 24 L CA 2.315 57.153 54.840 -0.004 0.000 0.784 24 L CB -0.846 41.214 42.059 -0.000 0.000 0.894 24 L HN 0.285 nan 8.230 nan 0.000 0.436 25 R N 0.714 121.210 120.500 -0.007 0.000 2.143 25 R HA -0.243 4.097 4.340 0.000 0.000 0.239 25 R C 2.260 178.553 176.300 -0.011 0.000 1.126 25 R CA 2.661 58.756 56.100 -0.008 0.000 0.927 25 R CB -0.609 29.686 30.300 -0.009 0.000 0.860 25 R HN 0.665 nan 8.270 nan 0.000 0.433 26 N N 0.382 119.073 118.700 -0.016 0.000 2.104 26 N HA -0.263 4.477 4.740 0.000 0.000 0.190 26 N C 1.769 177.269 175.510 -0.015 0.000 1.024 26 N CA 1.180 54.218 53.050 -0.020 0.000 0.853 26 N CB -0.457 38.012 38.487 -0.031 0.000 1.008 26 N HN 0.230 nan 8.380 nan 0.000 0.424 27 K N 2.109 122.501 120.400 -0.014 0.000 1.978 27 K HA -0.163 4.157 4.320 0.000 0.000 0.214 27 K C 2.199 178.794 176.600 -0.007 0.000 1.049 27 K CA 1.709 57.990 56.287 -0.011 0.000 0.939 27 K CB -0.759 31.736 32.500 -0.009 0.000 0.721 27 K HN 0.161 nan 8.250 nan 0.000 0.441 28 A N 1.806 124.622 122.820 -0.006 0.000 1.900 28 A HA -0.315 4.005 4.320 0.000 0.000 0.225 28 A C 2.215 179.797 177.584 -0.003 0.000 1.414 28 A CA 3.174 55.209 52.037 -0.004 0.000 0.702 28 A CB -0.883 18.115 19.000 -0.003 0.000 0.845 28 A HN 0.614 nan 8.150 nan 0.000 0.478 29 K N -0.718 119.680 120.400 -0.004 0.000 2.148 29 K HA -0.124 4.196 4.320 0.000 0.000 0.204 29 K C 2.237 178.836 176.600 -0.001 0.000 1.050 29 K CA 1.365 57.651 56.287 -0.002 0.000 0.942 29 K CB -0.146 32.353 32.500 -0.002 0.000 0.724 29 K HN 0.631 nan 8.250 nan 0.000 0.446 30 K N 1.501 121.900 120.400 -0.003 0.000 2.032 30 K HA -0.206 4.114 4.320 0.000 0.000 0.209 30 K C 2.253 178.853 176.600 0.000 0.000 1.048 30 K CA 2.038 58.324 56.287 -0.001 0.000 0.927 30 K CB -0.204 32.295 32.500 -0.003 0.000 0.712 30 K HN 0.168 nan 8.250 nan 0.000 0.441 31 S N 0.985 116.685 115.700 -0.001 0.000 2.377 31 S HA -0.279 4.191 4.470 0.000 0.000 0.224 31 S C 2.156 176.756 174.600 0.001 0.000 1.042 31 S CA 1.756 59.956 58.200 -0.000 0.000 1.086 31 S CB -1.046 62.153 63.200 -0.001 0.000 0.995 31 S HN 0.490 nan 8.310 nan 0.000 0.428 32 A N 2.642 125.462 122.820 0.001 0.000 1.870 32 A HA -0.166 4.154 4.320 0.000 0.000 0.219 32 A C 2.319 179.904 177.584 0.002 0.000 1.286 32 A CA 2.184 54.221 52.037 0.001 0.000 0.682 32 A CB -1.510 17.491 19.000 0.001 0.000 0.844 32 A HN 0.665 nan 8.150 nan 0.000 0.460 33 I N -0.492 120.080 120.570 0.003 0.000 2.147 33 I HA -0.426 3.744 4.170 0.000 0.000 0.245 33 I C 2.545 178.664 176.117 0.004 0.000 1.059 33 I CA 2.361 63.664 61.300 0.004 0.000 1.320 33 I CB -0.493 37.510 38.000 0.006 0.000 1.021 33 I HN 0.444 nan 8.210 nan 0.000 0.415 34 K N 0.370 120.772 120.400 0.003 0.000 1.968 34 K HA -0.193 4.127 4.320 0.000 0.000 0.222 34 K C 2.023 178.625 176.600 0.002 0.000 1.043 34 K CA 2.521 58.810 56.287 0.003 0.000 0.991 34 K CB -0.918 31.583 32.500 0.002 0.000 0.744 34 K HN 0.434 nan 8.250 nan 0.000 0.445 35 T N 1.416 115.971 114.554 0.002 0.000 2.701 35 T HA -0.280 4.070 4.350 0.000 0.000 0.265 35 T C 1.846 176.547 174.700 0.002 0.000 1.032 35 T CA 1.944 64.045 62.100 0.001 0.000 1.158 35 T CB -0.687 68.181 68.868 0.001 0.000 0.854 35 T HN 0.266 nan 8.240 nan 0.000 0.463 36 L N 1.386 122.610 121.223 0.002 0.000 2.044 36 L HA -0.106 4.234 4.340 0.000 0.000 0.205 36 L C 2.923 179.794 176.870 0.002 0.000 1.075 36 L CA 1.844 56.685 54.840 0.002 0.000 0.747 36 L CB -0.591 41.469 42.059 0.002 0.000 0.903 36 L HN 0.556 nan 8.230 nan 0.000 0.435 37 S N -0.074 115.628 115.700 0.002 0.000 2.374 37 S HA -0.274 4.196 4.470 0.000 0.000 0.227 37 S C 1.834 176.436 174.600 0.002 0.000 1.037 37 S CA 1.468 59.669 58.200 0.003 0.000 1.024 37 S CB -0.514 62.688 63.200 0.003 0.000 0.861 37 S HN 0.489 nan 8.310 nan 0.000 0.456 38 K N 1.646 122.047 120.400 0.002 0.000 1.965 38 K HA -0.116 4.204 4.320 0.000 0.000 0.218 38 K C 2.331 178.932 176.600 0.001 0.000 1.048 38 K CA 1.566 57.853 56.287 0.002 0.000 0.960 38 K CB -0.417 32.084 32.500 0.002 0.000 0.732 38 K HN 0.366 nan 8.250 nan 0.000 0.444 39 K N 0.783 121.184 120.400 0.001 0.000 2.117 39 K HA -0.323 3.997 4.320 0.000 0.000 0.215 39 K C 2.144 178.745 176.600 0.001 0.000 1.053 39 K CA 1.891 58.179 56.287 0.001 0.000 0.935 39 K CB -0.308 32.193 32.500 0.001 0.000 0.719 39 K HN 0.283 nan 8.250 nan 0.000 0.460 40 A N 1.292 124.113 122.820 0.001 0.000 1.842 40 A HA -0.229 4.091 4.320 0.000 0.000 0.217 40 A C 2.103 179.687 177.584 0.001 0.000 1.206 40 A CA 2.216 54.254 52.037 0.001 0.000 0.630 40 A CB -0.922 18.079 19.000 0.002 0.000 0.839 40 A HN 0.427 nan 8.150 nan 0.000 0.447 41 I N -0.616 119.954 120.570 0.001 0.000 2.191 41 I HA -0.416 3.754 4.170 0.000 0.000 0.248 41 I C 2.843 178.961 176.117 0.001 0.000 1.061 41 I CA 1.844 63.145 61.300 0.001 0.000 1.329 41 I CB -0.508 37.493 38.000 0.001 0.000 1.024 41 I HN 0.434 nan 8.210 nan 0.000 0.423 42 Q N 0.608 120.408 119.800 0.001 0.000 1.889 42 Q HA -0.165 4.175 4.340 0.000 0.000 0.211 42 Q C 2.437 178.437 176.000 0.001 0.000 0.988 42 Q CA 1.665 57.468 55.803 0.001 0.000 0.861 42 Q CB -0.781 27.957 28.738 0.001 0.000 0.922 42 Q HN 0.492 nan 8.270 nan 0.000 0.425 43 L N 0.254 121.478 121.223 0.001 0.000 2.058 43 L HA -0.355 3.985 4.340 0.000 0.000 0.226 43 L C 2.402 179.273 176.870 0.001 0.000 1.089 43 L CA 1.810 56.651 54.840 0.001 0.000 0.799 43 L CB -0.712 41.348 42.059 0.001 0.000 0.900 43 L HN 0.288 nan 8.230 nan 0.000 0.442 44 A N -1.415 121.406 122.820 0.001 0.000 1.865 44 A HA -0.291 4.029 4.320 0.000 0.000 0.217 44 A C 2.155 179.739 177.584 0.001 0.000 1.191 44 A CA 1.791 53.828 52.037 0.001 0.000 0.623 44 A CB -0.674 18.327 19.000 0.001 0.000 0.826 44 A HN 0.469 nan 8.150 nan 0.000 0.444 45 Q N 0.140 119.941 119.800 0.001 0.000 1.978 45 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 45 Q C 2.067 178.067 176.000 0.001 0.000 1.013 45 Q CA 2.656 58.460 55.803 0.001 0.000 0.869 45 Q CB -0.667 28.072 28.738 0.001 0.000 0.953 45 Q HN 0.896 nan 8.270 nan 0.000 0.415 46 E N -1.684 118.516 120.200 0.001 0.000 2.114 46 E HA -0.149 4.201 4.350 0.000 0.000 0.199 46 E C 1.135 177.736 176.600 0.001 0.000 1.008 46 E CA 1.098 57.498 56.400 0.001 0.000 0.810 46 E CB -0.182 29.518 29.700 0.001 0.000 0.739 46 E HN 0.546 nan 8.360 nan 0.000 0.456 47 G N 0.559 109.360 108.800 0.001 0.000 2.407 47 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 47 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 47 G C -0.332 174.569 174.900 0.000 0.000 1.015 47 G CA -0.401 44.700 45.100 0.000 0.000 0.807 47 G HN -0.022 nan 8.290 nan 0.000 0.539 48 K N 1.808 122.208 120.400 0.001 0.000 2.535 48 K HA 0.748 5.068 4.320 0.000 0.000 0.242 48 K C 1.627 178.227 176.600 0.001 0.000 1.210 48 K CA 0.457 56.744 56.287 0.001 0.000 1.178 48 K CB 0.379 32.880 32.500 0.001 0.000 1.778 48 K HN 0.434 nan 8.250 nan 0.000 0.372 49 A N 1.269 124.090 122.820 0.001 0.000 1.901 49 A HA -0.398 3.922 4.320 0.000 0.000 0.227 49 A C 2.073 179.658 177.584 0.001 0.000 1.551 49 A CA 2.344 54.381 52.037 0.001 0.000 0.769 49 A CB -0.772 18.229 19.000 0.000 0.000 0.845 49 A HN 0.717 nan 8.150 nan 0.000 0.481 50 E N -0.466 119.735 120.200 0.001 0.000 2.045 50 E HA -0.327 4.023 4.350 0.000 0.000 0.212 50 E C 2.104 178.705 176.600 0.001 0.000 1.039 50 E CA 2.011 58.412 56.400 0.001 0.000 0.860 50 E CB -0.330 29.370 29.700 0.001 0.000 0.776 50 E HN 0.750 nan 8.360 nan 0.000 0.467 51 E N 0.537 120.737 120.200 0.001 0.000 2.114 51 E HA -0.291 4.059 4.350 0.000 0.000 0.199 51 E C 2.069 178.669 176.600 0.001 0.000 1.008 51 E CA 1.375 57.775 56.400 0.001 0.000 0.810 51 E CB -0.680 29.020 29.700 0.001 0.000 0.739 51 E HN 0.384 nan 8.360 nan 0.000 0.456 52 A N 2.365 125.185 122.820 0.001 0.000 1.892 52 A HA -0.178 4.142 4.320 0.000 0.000 0.218 52 A C 2.605 180.189 177.584 0.001 0.000 1.188 52 A CA 2.090 54.128 52.037 0.001 0.000 0.631 52 A CB -0.939 18.062 19.000 0.001 0.000 0.822 52 A HN 0.292 nan 8.150 nan 0.000 0.447 53 L N -0.834 120.390 121.223 0.001 0.000 2.046 53 L HA -0.229 4.111 4.340 0.000 0.000 0.208 53 L C 2.438 179.308 176.870 0.001 0.000 1.077 53 L CA 1.945 56.786 54.840 0.001 0.000 0.747 53 L CB -0.842 41.218 42.059 0.001 0.000 0.896 53 L HN 0.330 nan 8.230 nan 0.000 0.432 54 K N 1.190 121.590 120.400 0.001 0.000 1.987 54 K HA -0.177 4.143 4.320 0.000 0.000 0.216 54 K C 2.058 178.659 176.600 0.001 0.000 1.051 54 K CA 1.833 58.120 56.287 0.001 0.000 0.942 54 K CB -0.601 31.900 32.500 0.001 0.000 0.722 54 K HN 0.193 nan 8.250 nan 0.000 0.444 55 I N 0.890 121.461 120.570 0.001 0.000 2.087 55 I HA -0.377 3.793 4.170 0.000 0.000 0.240 55 I C 2.658 178.776 176.117 0.002 0.000 1.054 55 I CA 1.129 62.431 61.300 0.002 0.000 1.311 55 I CB -0.510 37.491 38.000 0.002 0.000 1.024 55 I HN 0.243 nan 8.210 nan 0.000 0.402 56 M N 0.992 120.593 119.600 0.002 0.000 2.240 56 M HA -0.328 4.152 4.480 0.000 0.000 0.250 56 M C 2.436 178.738 176.300 0.002 0.000 1.075 56 M CA 2.236 57.537 55.300 0.002 0.000 1.072 56 M CB -1.003 31.598 32.600 0.001 0.000 1.305 56 M HN 0.243 nan 8.290 nan 0.000 0.414 57 R N 0.037 120.538 120.500 0.002 0.000 2.109 57 R HA -0.167 4.173 4.340 0.000 0.000 0.227 57 R C 1.968 178.270 176.300 0.003 0.000 1.132 57 R CA 1.689 57.790 56.100 0.002 0.000 0.907 57 R CB -0.889 29.412 30.300 0.002 0.000 0.825 57 R HN 0.344 nan 8.270 nan 0.000 0.432 58 K N 1.106 121.508 120.400 0.003 0.000 2.148 58 K HA -0.277 4.043 4.320 0.000 0.000 0.213 58 K C 2.138 178.740 176.600 0.004 0.000 1.050 58 K CA 1.889 58.178 56.287 0.003 0.000 0.932 58 K CB -0.881 31.621 32.500 0.003 0.000 0.717 58 K HN 0.337 nan 8.250 nan 0.000 0.462 59 A N 1.542 124.364 122.820 0.003 0.000 1.844 59 A HA -0.284 4.036 4.320 0.000 0.000 0.214 59 A C 2.236 179.823 177.584 0.005 0.000 1.217 59 A CA 2.077 54.116 52.037 0.004 0.000 0.644 59 A CB -1.049 17.953 19.000 0.003 0.000 0.850 59 A HN 0.457 nan 8.150 nan 0.000 0.456 60 E N -0.217 119.986 120.200 0.004 0.000 2.240 60 E HA -0.347 4.003 4.350 0.000 0.000 0.236 60 E C 2.210 178.813 176.600 0.006 0.000 1.085 60 E CA 3.203 59.606 56.400 0.004 0.000 0.979 60 E CB -0.328 29.374 29.700 0.003 0.000 0.845 60 E HN 0.764 nan 8.360 nan 0.000 0.483 61 S N 0.257 115.960 115.700 0.005 0.000 2.398 61 S HA -0.273 4.197 4.470 0.000 0.000 0.220 61 S C 2.080 176.685 174.600 0.008 0.000 1.038 61 S CA 1.883 60.087 58.200 0.006 0.000 1.080 61 S CB -1.165 62.038 63.200 0.005 0.000 1.039 61 S HN 0.399 nan 8.310 nan 0.000 0.419 62 L N 1.263 122.490 121.223 0.007 0.000 2.054 62 L HA -0.204 4.136 4.340 0.000 0.000 0.220 62 L C 2.767 179.644 176.870 0.011 0.000 1.081 62 L CA 1.904 56.748 54.840 0.008 0.000 0.780 62 L CB -0.938 41.124 42.059 0.006 0.000 0.893 62 L HN 0.366 nan 8.230 nan 0.000 0.438 63 I N -0.218 120.358 120.570 0.011 0.000 2.068 63 I HA -0.393 3.777 4.170 0.000 0.000 0.238 63 I C 2.390 178.519 176.117 0.020 0.000 1.046 63 I CA 1.870 63.179 61.300 0.014 0.000 1.306 63 I CB -0.435 37.573 38.000 0.012 0.000 1.023 63 I HN 0.392 nan 8.210 nan 0.000 0.399 64 D N 0.633 121.043 120.400 0.017 0.000 2.123 64 D HA -0.192 4.448 4.640 0.000 0.000 0.196 64 D C 2.057 178.374 176.300 0.028 0.000 0.992 64 D CA 1.159 55.172 54.000 0.021 0.000 0.833 64 D CB -0.183 40.626 40.800 0.013 0.000 0.954 64 D HN 0.269 nan 8.370 nan 0.000 0.455 65 K N 1.287 121.699 120.400 0.021 0.000 2.049 65 K HA -0.216 4.104 4.320 0.000 0.000 0.219 65 K C 2.170 178.786 176.600 0.027 0.000 1.056 65 K CA 1.377 57.676 56.287 0.020 0.000 0.946 65 K CB -1.080 31.428 32.500 0.013 0.000 0.723 65 K HN 0.144 nan 8.250 nan 0.000 0.453 66 A N 1.518 124.354 122.820 0.026 0.000 1.873 66 A HA -0.158 4.162 4.320 0.000 0.000 0.218 66 A C 2.491 180.114 177.584 0.066 0.000 1.193 66 A CA 3.025 55.080 52.037 0.030 0.000 0.629 66 A CB -1.012 18.003 19.000 0.025 0.000 0.826 66 A HN 0.377 nan 8.150 nan 0.000 0.447 67 A N 0.047 122.915 122.820 0.080 0.000 1.935 67 A HA -0.365 3.955 4.320 0.000 0.000 0.224 67 A C 2.015 179.700 177.584 0.169 0.000 1.324 67 A CA 2.487 54.599 52.037 0.124 0.000 0.686 67 A CB -0.787 18.246 19.000 0.055 0.000 0.837 67 A HN 0.563 nan 8.150 nan 0.000 0.481 68 K N -0.860 119.597 120.400 0.095 0.000 2.155 68 K HA -0.200 4.120 4.320 0.000 0.000 0.230 68 K C 1.760 178.430 176.600 0.117 0.000 0.880 68 K CA 1.207 57.546 56.287 0.086 0.000 1.043 68 K CB -1.629 30.897 32.500 0.044 0.000 0.619 68 K HN 0.529 nan 8.250 nan 0.000 0.681 69 G N 0.555 109.379 108.800 0.040 0.000 1.956 69 G HA2 -0.214 3.746 3.960 0.000 0.000 0.522 69 G HA3 -0.214 3.746 3.960 0.000 0.000 0.522 69 G C 0.983 175.782 174.900 -0.167 0.000 1.379 69 G CA 1.495 46.581 45.100 -0.024 0.000 1.070 69 G HN 0.538 nan 8.290 nan 0.000 0.470 70 S N -1.499 114.064 115.700 -0.228 0.000 2.593 70 S HA 0.243 4.713 4.470 0.000 0.000 0.236 70 S C 1.227 175.653 174.600 -0.290 0.000 0.991 70 S CA 0.659 58.616 58.200 -0.404 0.000 0.963 70 S CB 0.068 63.125 63.200 -0.238 0.000 0.865 70 S HN 0.611 nan 8.310 nan 0.000 0.488 71 T N 2.152 116.604 114.554 -0.170 0.000 4.160 71 T HA 0.320 4.670 4.350 0.000 0.000 0.200 71 T C 0.908 175.580 174.700 -0.048 0.000 0.730 71 T CA -0.543 61.508 62.100 -0.082 0.000 2.369 71 T CB -0.610 68.236 68.868 -0.036 0.000 2.049 71 T HN 0.270 nan 8.240 nan 0.000 0.309 72 L N 1.471 122.705 121.223 0.018 0.000 2.498 72 L HA 0.094 4.434 4.340 0.000 0.000 0.293 72 L C 0.538 177.530 176.870 0.204 0.000 1.271 72 L CA 0.709 55.594 54.840 0.075 0.000 0.831 72 L CB 0.052 42.152 42.059 0.067 0.000 1.091 72 L HN 0.662 nan 8.230 nan 0.000 0.535 73 H N -0.276 118.792 119.070 -0.003 0.000 3.352 73 H HA 0.233 4.789 4.556 -0.000 0.000 0.276 73 H C -0.319 175.008 175.328 -0.003 0.000 1.564 73 H CA -0.513 55.533 56.048 -0.003 0.000 1.210 73 H CB 0.406 30.166 29.762 -0.003 0.000 1.876 73 H HN 0.377 nan 8.280 nan 0.000 0.800 74 K N 0.147 120.519 120.400 -0.048 0.000 2.363 74 K HA -0.284 4.036 4.320 0.000 0.000 0.105 74 K C 0.651 177.222 176.600 -0.048 0.000 1.284 74 K CA 1.975 58.224 56.287 -0.064 0.000 0.668 74 K CB -1.551 30.953 32.500 0.008 0.000 0.473 74 K HN 0.911 nan 8.250 nan 0.000 1.047 75 N N 1.193 119.882 118.700 -0.019 0.000 2.370 75 N HA 0.247 4.987 4.740 0.000 0.000 0.198 75 N C 1.324 176.836 175.510 0.003 0.000 1.156 75 N CA 0.330 53.372 53.050 -0.013 0.000 0.839 75 N CB 0.204 38.685 38.487 -0.010 0.000 0.989 75 N HN 0.471 nan 8.380 nan 0.000 0.468 76 A N 2.317 125.147 122.820 0.017 0.000 1.827 76 A HA -0.065 4.255 4.320 0.000 0.000 0.215 76 A C 2.601 180.198 177.584 0.021 0.000 1.212 76 A CA 1.823 53.877 52.037 0.028 0.000 0.624 76 A CB -1.362 17.670 19.000 0.054 0.000 0.853 76 A HN 0.364 nan 8.150 nan 0.000 0.450 77 A N -0.435 122.401 122.820 0.028 0.000 1.985 77 A HA -0.103 4.217 4.320 0.000 0.000 0.223 77 A C 2.475 180.065 177.584 0.010 0.000 1.189 77 A CA 3.212 55.262 52.037 0.021 0.000 0.658 77 A CB -1.401 17.613 19.000 0.022 0.000 0.820 77 A HN 1.434 nan 8.150 nan 0.000 0.464 78 A N 0.425 123.247 122.820 0.004 0.000 1.836 78 A HA -0.262 4.058 4.320 0.000 0.000 0.215 78 A C 2.199 179.784 177.584 0.002 0.000 1.214 78 A CA 2.273 54.309 52.037 -0.001 0.000 0.636 78 A CB -0.770 18.226 19.000 -0.006 0.000 0.847 78 A HN 0.635 nan 8.150 nan 0.000 0.451 79 R N -0.781 119.721 120.500 0.003 0.000 2.159 79 R HA -0.243 4.097 4.340 0.000 0.000 0.249 79 R C 2.024 178.327 176.300 0.004 0.000 1.136 79 R CA 1.657 57.759 56.100 0.003 0.000 0.951 79 R CB -1.048 29.255 30.300 0.005 0.000 0.876 79 R HN 0.455 nan 8.270 nan 0.000 0.440 80 R N 1.393 121.897 120.500 0.006 0.000 2.136 80 R HA -0.128 4.212 4.340 0.000 0.000 0.242 80 R C 2.281 178.584 176.300 0.005 0.000 1.131 80 R CA 1.719 57.823 56.100 0.007 0.000 0.937 80 R CB -0.606 29.700 30.300 0.009 0.000 0.863 80 R HN 0.451 nan 8.270 nan 0.000 0.435 81 K N 0.657 121.060 120.400 0.004 0.000 1.988 81 K HA -0.191 4.129 4.320 0.000 0.000 0.221 81 K C 2.219 178.820 176.600 0.002 0.000 1.053 81 K CA 2.121 58.409 56.287 0.003 0.000 0.959 81 K CB -0.586 31.915 32.500 0.001 0.000 0.728 81 K HN 0.339 nan 8.250 nan 0.000 0.447 82 S N 1.694 117.395 115.700 0.001 0.000 2.422 82 S HA -0.314 4.156 4.470 0.000 0.000 0.248 82 S C 2.069 176.669 174.600 0.001 0.000 1.069 82 S CA 2.005 60.205 58.200 0.000 0.000 1.214 82 S CB -0.859 62.341 63.200 0.000 0.000 1.122 82 S HN 0.316 nan 8.310 nan 0.000 0.432 83 R N 0.767 121.268 120.500 0.001 0.000 2.096 83 R HA -0.028 4.312 4.340 0.000 0.000 0.240 83 R C 2.484 178.785 176.300 0.002 0.000 1.139 83 R CA 1.412 57.513 56.100 0.002 0.000 0.952 83 R CB -0.882 29.419 30.300 0.002 0.000 0.854 83 R HN 0.336 nan 8.270 nan 0.000 0.436 84 L N 1.548 122.772 121.223 0.002 0.000 1.934 84 L HA -0.282 4.058 4.340 0.000 0.000 0.227 84 L C 2.383 179.254 176.870 0.001 0.000 1.084 84 L CA 2.224 57.066 54.840 0.002 0.000 0.790 84 L CB -1.090 40.970 42.059 0.002 0.000 0.896 84 L HN 0.320 nan 8.230 nan 0.000 0.437 85 M N -0.094 119.507 119.600 0.001 0.000 2.082 85 M HA -0.258 4.222 4.480 0.000 0.000 0.258 85 M C 2.130 178.430 176.300 0.001 0.000 1.069 85 M CA 2.293 57.593 55.300 0.001 0.000 1.102 85 M CB -1.250 31.350 32.600 0.000 0.000 1.336 85 M HN 0.342 nan 8.290 nan 0.000 0.404 86 R N 1.536 122.037 120.500 0.000 0.000 2.094 86 R HA -0.178 4.162 4.340 0.000 0.000 0.239 86 R C 2.106 178.406 176.300 0.001 0.000 1.137 86 R CA 2.131 58.231 56.100 0.000 0.000 0.943 86 R CB -0.778 29.523 30.300 0.000 0.000 0.850 86 R HN 0.314 nan 8.270 nan 0.000 0.433 87 K N 0.933 121.334 120.400 0.001 0.000 1.978 87 K HA -0.116 4.204 4.320 0.000 0.000 0.214 87 K C 2.187 178.788 176.600 0.001 0.000 1.049 87 K CA 2.104 58.392 56.287 0.001 0.000 0.939 87 K CB -0.323 32.177 32.500 0.001 0.000 0.721 87 K HN 0.127 nan 8.250 nan 0.000 0.441 88 V N 1.138 121.052 119.914 0.001 0.000 2.233 88 V HA -0.423 3.697 4.120 0.000 0.000 0.256 88 V C 2.449 178.543 176.094 0.001 0.000 1.069 88 V CA 2.599 64.899 62.300 0.001 0.000 1.054 88 V CB -0.869 30.955 31.823 0.001 0.000 0.664 88 V HN 0.442 nan 8.190 nan 0.000 0.453 89 R N -0.544 119.956 120.500 0.001 0.000 2.122 89 R HA -0.313 4.027 4.340 0.000 0.000 0.236 89 R C 2.486 178.786 176.300 0.000 0.000 1.129 89 R CA 2.575 58.675 56.100 0.000 0.000 0.925 89 R CB -0.464 29.836 30.300 0.000 0.000 0.850 89 R HN 0.577 nan 8.270 nan 0.000 0.431 90 Q N 0.315 120.115 119.800 0.000 0.000 2.007 90 Q HA -0.248 4.092 4.340 0.000 0.000 0.214 90 Q C 2.123 178.123 176.000 0.000 0.000 1.031 90 Q CA 2.955 58.758 55.803 0.000 0.000 0.886 90 Q CB -0.594 28.144 28.738 0.000 0.000 0.992 90 Q HN 0.537 nan 8.270 nan 0.000 0.415 91 L N -0.967 120.256 121.223 0.001 0.000 2.043 91 L HA -0.144 4.196 4.340 0.000 0.000 0.212 91 L C 1.411 178.282 176.870 0.000 0.000 1.075 91 L CA 0.943 55.784 54.840 0.001 0.000 0.752 91 L CB -0.895 41.165 42.059 0.001 0.000 0.891 91 L HN 0.146 nan 8.230 nan 0.000 0.432 92 L N 1.309 122.532 121.223 0.000 0.000 2.912 92 L HA 0.077 4.417 4.340 0.000 0.000 0.246 92 L C 0.308 177.178 176.870 0.000 0.000 1.371 92 L CA 0.487 55.327 54.840 0.000 0.000 1.196 92 L CB -0.675 41.384 42.059 0.000 0.000 1.596 92 L HN 0.351 nan 8.230 nan 0.000 0.429 93 E N 0.051 120.251 120.200 0.000 0.000 3.313 93 E HA 0.182 4.532 4.350 0.000 0.000 0.164 93 E C 0.575 177.175 176.600 0.000 0.000 0.947 93 E CA -0.077 56.323 56.400 0.000 0.000 1.390 93 E CB 1.000 30.700 29.700 0.000 0.000 1.058 93 E HN 0.371 nan 8.360 nan 0.000 0.436 94 A N 1.145 123.965 122.820 0.000 0.000 2.507 94 A HA 0.623 4.943 4.320 0.000 0.000 0.270 94 A C 0.783 178.367 177.584 0.000 0.000 1.318 94 A CA 0.399 52.436 52.037 0.000 0.000 0.924 94 A CB -0.112 18.889 19.000 0.000 0.000 1.061 94 A HN 0.402 nan 8.150 nan 0.000 0.516 95 A N -1.666 121.155 122.820 0.000 0.000 2.279 95 A HA 0.180 4.500 4.320 0.000 0.000 0.262 95 A C 0.947 178.532 177.584 0.000 0.000 1.368 95 A CA 0.872 52.909 52.037 0.000 0.000 0.710 95 A CB -1.398 17.602 19.000 0.000 0.000 1.160 95 A HN 1.790 nan 8.150 nan 0.000 0.321 96 G N -0.025 108.775 108.800 0.000 0.000 3.430 96 G HA2 0.721 4.681 3.960 0.000 0.000 0.222 96 G HA3 0.721 4.681 3.960 0.000 0.000 0.222 96 G C 0.819 175.720 174.900 0.000 0.000 1.102 96 G CA 1.743 46.843 45.100 0.000 0.000 0.927 96 G HN 2.750 nan 8.290 nan 0.000 0.597 97 A N 1.058 123.878 122.820 0.000 0.000 2.053 97 A HA 0.044 4.364 4.320 0.000 0.000 0.540 97 A C -1.663 175.921 177.584 0.000 0.000 0.375 97 A CA 0.296 52.334 52.037 0.000 0.000 0.339 97 A CB -0.999 18.001 19.000 0.000 0.000 3.142 97 A HN 0.401 nan 8.150 nan 0.000 0.431 98 P HA 0.092 nan 4.420 nan 0.000 0.250 98 P C 1.194 178.494 177.300 0.000 0.000 1.198 98 P CA 0.296 63.397 63.100 0.000 0.000 1.118 98 P CB -0.013 31.687 31.700 0.000 0.000 1.208 99 L N 4.706 125.929 121.223 0.000 0.000 1.884 99 L HA -0.134 4.206 4.340 0.000 0.000 0.236 99 L C 1.994 178.864 176.870 0.000 0.000 1.088 99 L CA 1.344 56.184 54.840 0.000 0.000 0.841 99 L CB -1.002 41.057 42.059 0.000 0.000 0.900 99 L HN 0.280 nan 8.230 nan 0.000 0.427 100 I N -0.388 120.182 120.570 0.000 0.000 2.967 100 I HA 0.186 4.356 4.170 0.000 0.000 0.284 100 I C 0.877 176.995 176.117 0.000 0.000 1.145 100 I CA -0.358 60.943 61.300 0.000 0.000 1.704 100 I CB -0.984 37.016 38.000 0.001 0.000 1.385 100 I HN 0.260 nan 8.210 nan 0.000 0.673 101 G N 2.024 110.824 108.800 0.000 0.000 2.729 101 G HA2 0.228 4.188 3.960 0.000 0.000 0.275 101 G HA3 0.228 4.188 3.960 0.000 0.000 0.275 101 G C 0.802 175.702 174.900 0.000 0.000 0.677 101 G CA 0.279 45.379 45.100 0.000 0.000 2.102 101 G HN 0.693 nan 8.290 nan 0.000 0.567 102 G N 1.626 110.426 108.800 0.000 0.000 2.632 102 G HA2 0.202 4.162 3.960 0.000 0.000 0.220 102 G HA3 0.202 4.162 3.960 0.000 0.000 0.220 102 G C 1.863 176.763 174.900 0.000 0.000 1.439 102 G CA 0.661 45.761 45.100 0.000 0.000 0.934 102 G HN 0.667 nan 8.290 nan 0.000 0.536 103 G N -0.089 108.712 108.800 0.000 0.000 2.697 103 G HA2 -0.159 3.801 3.960 0.000 0.000 0.223 103 G HA3 -0.159 3.801 3.960 0.000 0.000 0.223 103 G C 0.650 175.550 174.900 0.000 0.000 1.083 103 G CA 0.485 45.586 45.100 0.000 0.000 0.722 103 G HN 0.316 nan 8.290 nan 0.000 0.604 104 L N 1.969 123.192 121.223 0.000 0.000 2.301 104 L HA 0.254 4.594 4.340 0.000 0.000 0.278 104 L C 1.018 177.888 176.870 -0.000 0.000 1.022 104 L CA -0.627 54.213 54.840 -0.000 0.000 0.854 104 L CB 1.339 43.398 42.059 0.000 0.000 1.226 104 L HN 0.266 nan 8.230 nan 0.000 0.429 105 S N 2.832 118.532 115.700 -0.001 0.000 2.816 105 S HA 0.230 4.700 4.470 0.000 0.000 0.250 105 S C 0.800 175.399 174.600 -0.001 0.000 1.422 105 S CA -0.026 58.173 58.200 -0.001 0.000 0.976 105 S CB 0.530 63.730 63.200 -0.001 0.000 0.939 105 S HN 0.631 nan 8.310 nan 0.000 0.567 106 A N 0.000 122.820 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486