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 5fiv_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTTTTLEKRP EILIFVNGYP IKFLLDTGAD ITILNRRDFQ VKNSIENGRQ DATA SEQUENCE NMIGIGGGKR GTNYINVHLE IRDENYKTQC IFGNVCVLED NSLIQPLLGR DATA SEQUENCE DNMIKFNIRL VM 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 5 G C 0.000 174.895 174.900 -0.009 0.000 0.946 5 G CA 0.000 45.106 45.100 0.010 0.000 0.502 6 T N 1.460 116.005 114.554 -0.016 0.000 2.928 6 T HA 0.487 4.833 4.350 -0.007 0.000 0.305 6 T C -0.188 174.486 174.700 -0.044 0.000 1.035 6 T CA 0.743 62.794 62.100 -0.083 0.000 1.145 6 T CB 0.737 69.478 68.868 -0.211 0.000 0.963 6 T HN 0.479 nan 8.240 nan 0.000 0.545 7 T N 3.597 118.111 114.554 -0.067 0.000 2.786 7 T HA 0.437 4.783 4.350 -0.007 0.000 0.283 7 T C -0.133 174.540 174.700 -0.045 0.000 0.992 7 T CA -0.567 61.515 62.100 -0.030 0.000 0.954 7 T CB 1.098 69.954 68.868 -0.021 0.000 0.934 7 T HN 0.513 nan 8.240 nan 0.000 0.440 8 T N 3.514 118.065 114.554 -0.004 0.000 2.791 8 T HA 0.491 4.837 4.350 -0.007 0.000 0.288 8 T C 0.666 175.378 174.700 0.019 0.000 0.999 8 T CA -0.802 61.301 62.100 0.006 0.000 0.952 8 T CB 0.924 69.838 68.868 0.077 0.000 0.938 8 T HN 0.729 nan 8.240 nan 0.000 0.444 9 T N 1.136 115.694 114.554 0.007 0.000 2.849 9 T HA 0.490 4.836 4.350 -0.007 0.000 0.284 9 T C 0.787 175.498 174.700 0.019 0.000 1.004 9 T CA -0.868 61.239 62.100 0.012 0.000 1.021 9 T CB 0.592 69.462 68.868 0.003 0.000 1.013 9 T HN 0.442 nan 8.240 nan 0.000 0.527 10 L N 1.298 122.532 121.223 0.019 0.000 2.928 10 L HA 0.205 4.541 4.340 -0.007 0.000 0.246 10 L C 2.313 179.194 176.870 0.017 0.000 1.239 10 L CA -0.280 54.573 54.840 0.022 0.000 1.035 10 L CB -0.227 41.845 42.059 0.022 0.000 1.360 10 L HN 0.831 nan 8.230 nan 0.000 0.529 11 E N 1.381 121.590 120.200 0.013 0.000 2.268 11 E HA -0.143 4.203 4.350 -0.007 0.000 0.195 11 E C 0.151 176.758 176.600 0.012 0.000 0.995 11 E CA 0.731 57.137 56.400 0.010 0.000 0.836 11 E CB 0.028 29.732 29.700 0.007 0.000 0.763 11 E HN 0.416 nan 8.360 nan 0.000 0.491 12 K N 0.178 120.587 120.400 0.016 0.000 2.352 12 K HA 0.493 4.809 4.320 -0.007 0.000 0.240 12 K C -0.478 176.136 176.600 0.024 0.000 1.017 12 K CA -1.031 55.267 56.287 0.018 0.000 0.851 12 K CB 0.837 33.348 32.500 0.017 0.000 1.261 12 K HN -0.234 nan 8.250 nan 0.000 0.451 13 R N 1.570 122.085 120.500 0.024 0.000 2.502 13 R HA 0.098 4.433 4.340 -0.007 0.000 0.292 13 R C -1.922 174.404 176.300 0.042 0.000 0.998 13 R CA -1.200 54.918 56.100 0.030 0.000 1.056 13 R CB -0.256 30.059 30.300 0.025 0.000 0.939 13 R HN 0.514 nan 8.270 nan 0.000 0.411 14 P HA 0.073 nan 4.420 nan 0.000 0.279 14 P C -0.968 176.375 177.300 0.072 0.000 1.318 14 P CA 0.157 63.301 63.100 0.072 0.000 0.819 14 P CB 0.757 32.501 31.700 0.072 0.000 0.927 15 E N 2.627 122.879 120.200 0.085 0.000 2.263 15 E HA 0.725 5.070 4.350 -0.007 0.000 0.264 15 E C -0.645 176.008 176.600 0.087 0.000 0.923 15 E CA -1.061 55.384 56.400 0.075 0.000 0.802 15 E CB 2.362 32.096 29.700 0.057 0.000 1.228 15 E HN 0.369 nan 8.360 nan 0.000 0.417 16 I N 1.818 122.420 120.570 0.053 0.000 2.722 16 I HA 0.186 4.351 4.170 -0.007 0.000 0.292 16 I C -1.791 174.358 176.117 0.052 0.000 1.267 16 I CA -0.835 60.463 61.300 -0.003 0.000 1.036 16 I CB 1.394 39.242 38.000 -0.253 0.000 1.281 16 I HN 0.347 nan 8.210 nan 0.000 0.423 17 L N 8.493 129.745 121.223 0.049 0.000 2.278 17 L HA 0.552 4.888 4.340 -0.007 0.000 0.287 17 L C -1.022 175.905 176.870 0.096 0.000 1.072 17 L CA -0.024 54.856 54.840 0.066 0.000 0.819 17 L CB 0.670 42.771 42.059 0.069 0.000 1.176 17 L HN 0.520 nan 8.230 nan 0.000 0.435 18 I N 4.904 125.570 120.570 0.160 0.000 2.498 18 I HA 0.253 4.419 4.170 -0.007 0.000 0.290 18 I C -0.773 175.467 176.117 0.205 0.000 1.032 18 I CA -0.649 60.769 61.300 0.198 0.000 1.073 18 I CB 2.156 40.266 38.000 0.183 0.000 1.251 18 I HN 0.330 nan 8.210 nan 0.000 0.426 19 F N 5.415 125.384 119.950 0.031 0.000 2.445 19 F HA 0.254 4.776 4.527 -0.009 0.000 0.359 19 F C 0.298 176.126 175.800 0.047 0.000 1.101 19 F CA -0.223 57.791 58.000 0.024 0.000 1.177 19 F CB 1.050 40.016 39.000 -0.057 0.000 1.110 19 F HN 0.014 nan 8.300 nan 0.000 0.522 20 V N 5.213 125.260 119.914 0.222 0.000 2.311 20 V HA 0.206 4.322 4.120 -0.007 0.000 0.275 20 V C -0.002 176.247 176.094 0.259 0.000 1.022 20 V CA -1.005 61.448 62.300 0.255 0.000 0.830 20 V CB 0.740 32.764 31.823 0.335 0.000 1.012 20 V HN 0.811 nan 8.190 nan 0.000 0.452 21 N N 4.376 123.218 118.700 0.238 0.000 2.710 21 N HA -0.224 4.512 4.740 -0.007 0.000 0.249 21 N C 1.178 176.880 175.510 0.321 0.000 1.059 21 N CA 1.674 54.880 53.050 0.261 0.000 0.720 21 N CB -1.034 37.527 38.487 0.124 0.000 0.983 21 N HN 1.414 nan 8.380 nan 0.000 0.544 22 G N -2.819 106.165 108.800 0.307 0.000 2.176 22 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.232 22 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.232 22 G C -0.384 174.555 174.900 0.066 0.000 0.986 22 G CA 0.249 45.497 45.100 0.246 0.000 0.643 22 G HN 0.407 nan 8.290 nan 0.000 0.522 23 Y N 1.432 121.774 120.300 0.070 0.000 2.364 23 Y HA 0.543 5.089 4.550 -0.007 0.000 0.340 23 Y C -2.014 173.585 175.900 -0.502 0.000 0.975 23 Y CA -2.518 55.485 58.100 -0.162 0.000 1.089 23 Y CB 2.261 40.657 38.460 -0.106 0.000 1.192 23 Y HN -0.047 nan 8.280 nan 0.000 0.454 24 P HA 0.144 nan 4.420 nan 0.000 0.276 24 P C -0.756 176.326 177.300 -0.364 0.000 1.253 24 P CA 0.330 62.890 63.100 -0.900 0.000 0.766 24 P CB 0.927 32.103 31.700 -0.874 0.000 0.845 25 I N 3.127 123.536 120.570 -0.268 0.000 2.498 25 I HA 0.331 4.497 4.170 -0.007 0.000 0.290 25 I C 0.525 176.481 176.117 -0.269 0.000 1.032 25 I CA -1.240 59.883 61.300 -0.296 0.000 1.073 25 I CB 1.889 39.610 38.000 -0.464 0.000 1.251 25 I HN 0.291 nan 8.210 nan 0.000 0.426 26 K N 5.666 125.911 120.400 -0.258 0.000 2.284 26 K HA 0.449 4.765 4.320 -0.007 0.000 0.287 26 K C -1.135 175.344 176.600 -0.201 0.000 1.081 26 K CA -0.071 56.132 56.287 -0.140 0.000 0.910 26 K CB 0.373 32.822 32.500 -0.084 0.000 1.088 26 K HN 0.225 nan 8.250 nan 0.000 0.478 27 F N 3.650 123.576 119.950 -0.040 0.000 2.397 27 F HA 0.307 4.829 4.527 -0.009 0.000 0.331 27 F C 0.080 175.862 175.800 -0.030 0.000 1.090 27 F CA -0.994 56.987 58.000 -0.032 0.000 1.065 27 F CB 0.917 39.896 39.000 -0.035 0.000 1.184 27 F HN 0.311 nan 8.300 nan 0.000 0.499 28 L N 4.094 125.429 121.223 0.187 0.000 2.290 28 L HA 0.373 4.709 4.340 -0.007 0.000 0.284 28 L C -0.774 176.159 176.870 0.104 0.000 1.078 28 L CA -0.102 54.804 54.840 0.109 0.000 0.815 28 L CB 0.326 42.429 42.059 0.073 0.000 1.162 28 L HN 0.425 nan 8.230 nan 0.000 0.435 29 L N 5.380 126.637 121.223 0.058 0.000 2.456 29 L HA 0.224 4.560 4.340 -0.007 0.000 0.277 29 L C -0.345 176.543 176.870 0.031 0.000 1.124 29 L CA 0.163 55.017 54.840 0.024 0.000 0.880 29 L CB 0.071 42.130 42.059 0.000 0.000 1.192 29 L HN 0.615 nan 8.230 nan 0.000 0.463 30 D N 1.818 122.235 120.400 0.028 0.000 2.420 30 D HA 0.105 4.740 4.640 -0.007 0.000 0.255 30 D C 1.103 177.414 176.300 0.019 0.000 1.185 30 D CA -0.401 53.616 54.000 0.029 0.000 0.904 30 D CB 1.349 42.172 40.800 0.038 0.000 1.102 30 D HN 0.539 nan 8.370 nan 0.000 0.534 31 T N -0.388 114.177 114.554 0.018 0.000 3.113 31 T HA 0.075 4.421 4.350 -0.007 0.000 0.263 31 T C 1.621 176.328 174.700 0.012 0.000 1.143 31 T CA 0.567 62.675 62.100 0.014 0.000 1.090 31 T CB 0.179 69.057 68.868 0.016 0.000 0.922 31 T HN 0.282 nan 8.240 nan 0.000 0.521 32 G N 0.488 109.296 108.800 0.014 0.000 3.042 32 G HA2 0.521 4.477 3.960 -0.007 0.000 0.212 32 G HA3 0.521 4.477 3.960 -0.007 0.000 0.212 32 G C 0.427 175.334 174.900 0.011 0.000 1.166 32 G CA 0.027 45.134 45.100 0.012 0.000 0.767 32 G HN 0.787 nan 8.290 nan 0.000 0.546 33 A N 0.410 123.237 122.820 0.012 0.000 2.271 33 A HA 0.533 4.849 4.320 -0.007 0.000 0.317 33 A C 0.613 178.200 177.584 0.004 0.000 1.245 33 A CA -0.494 51.550 52.037 0.011 0.000 0.857 33 A CB 0.897 19.908 19.000 0.018 0.000 1.175 33 A HN 0.031 nan 8.150 nan 0.000 0.512 34 D N 1.128 121.529 120.400 0.002 0.000 2.219 34 D HA -0.022 4.613 4.640 -0.007 0.000 0.205 34 D C 0.767 177.062 176.300 -0.008 0.000 0.970 34 D CA 1.812 55.809 54.000 -0.004 0.000 0.851 34 D CB -0.009 40.789 40.800 -0.004 0.000 0.943 34 D HN 0.749 nan 8.370 nan 0.000 0.488 35 I N -3.358 117.209 120.570 -0.006 0.000 2.934 35 I HA 0.366 4.532 4.170 -0.007 0.000 0.306 35 I C -0.477 175.638 176.117 -0.003 0.000 1.110 35 I CA -0.912 60.382 61.300 -0.010 0.000 1.019 35 I CB 2.356 40.350 38.000 -0.010 0.000 1.227 35 I HN -0.460 nan 8.210 nan 0.000 0.434 36 T N 5.112 119.659 114.554 -0.012 0.000 2.780 36 T HA 0.643 4.989 4.350 -0.007 0.000 0.294 36 T C -0.203 174.520 174.700 0.038 0.000 0.949 36 T CA 0.087 62.189 62.100 0.003 0.000 1.074 36 T CB 0.256 69.092 68.868 -0.054 0.000 0.910 36 T HN 0.358 nan 8.240 nan 0.000 0.501 37 I N 4.646 125.269 120.570 0.088 0.000 2.608 37 I HA 0.682 4.848 4.170 -0.007 0.000 0.295 37 I C -0.513 175.663 176.117 0.099 0.000 1.049 37 I CA -1.140 60.199 61.300 0.064 0.000 1.063 37 I CB 1.862 39.886 38.000 0.039 0.000 1.248 37 I HN 0.497 nan 8.210 nan 0.000 0.424 38 L N 1.655 122.898 121.223 0.033 0.000 2.600 38 L HA 0.695 5.031 4.340 -0.007 0.000 0.257 38 L C -1.262 175.596 176.870 -0.020 0.000 1.048 38 L CA -1.061 53.781 54.840 0.003 0.000 0.869 38 L CB 1.748 43.809 42.059 0.004 0.000 1.482 38 L HN 0.332 nan 8.230 nan 0.000 0.408 39 N N 0.904 119.588 118.700 -0.026 0.000 2.525 39 N HA 0.157 4.893 4.740 -0.007 0.000 0.271 39 N C 0.591 176.111 175.510 0.016 0.000 1.194 39 N CA -0.446 52.597 53.050 -0.010 0.000 0.964 39 N CB 1.669 40.145 38.487 -0.019 0.000 1.126 39 N HN 0.691 nan 8.380 nan 0.000 0.452 40 R N 2.561 123.080 120.500 0.033 0.000 2.117 40 R HA -0.183 4.153 4.340 -0.007 0.000 0.243 40 R C 1.876 178.205 176.300 0.049 0.000 1.143 40 R CA 1.788 57.931 56.100 0.071 0.000 0.968 40 R CB -0.227 30.111 30.300 0.064 0.000 0.863 40 R HN 0.706 nan 8.270 nan 0.000 0.444 41 R N -0.797 119.708 120.500 0.008 0.000 2.237 41 R HA -0.043 4.293 4.340 -0.007 0.000 0.219 41 R C 0.378 176.648 176.300 -0.050 0.000 1.080 41 R CA 1.662 57.748 56.100 -0.024 0.000 0.995 41 R CB -0.144 30.139 30.300 -0.028 0.000 0.875 41 R HN 0.184 nan 8.270 nan 0.000 0.462 42 D N -0.329 120.056 120.400 -0.025 0.000 2.369 42 D HA 0.056 4.692 4.640 -0.007 0.000 0.211 42 D C -0.803 175.489 176.300 -0.014 0.000 1.077 42 D CA 0.201 54.172 54.000 -0.050 0.000 0.842 42 D CB 0.184 40.949 40.800 -0.058 0.000 0.947 42 D HN 0.098 nan 8.370 nan 0.000 0.509 43 F N 2.282 122.132 119.950 -0.168 0.000 2.411 43 F HA 0.308 4.830 4.527 -0.008 0.000 0.352 43 F C -0.359 175.295 175.800 -0.243 0.000 1.123 43 F CA -0.768 57.123 58.000 -0.181 0.000 1.044 43 F CB 1.021 39.927 39.000 -0.156 0.000 1.135 43 F HN -0.357 nan 8.300 nan 0.000 0.461 44 Q N 5.924 125.195 119.800 -0.881 0.000 2.368 44 Q HA 0.248 4.584 4.340 -0.007 0.000 0.256 44 Q C 0.968 176.339 176.000 -1.049 0.000 0.980 44 Q CA -0.244 55.075 55.803 -0.806 0.000 0.887 44 Q CB 1.715 30.062 28.738 -0.651 0.000 1.221 44 Q HN 0.690 nan 8.270 nan 0.000 0.458 45 V N 2.692 122.091 119.914 -0.860 0.000 2.407 45 V HA -0.312 3.804 4.120 -0.007 0.000 0.248 45 V C 1.207 177.103 176.094 -0.330 0.000 1.055 45 V CA 1.596 63.461 62.300 -0.726 0.000 1.049 45 V CB -0.452 31.184 31.823 -0.312 0.000 0.662 45 V HN 0.865 nan 8.190 nan 0.000 0.455 46 K N -0.838 119.440 120.400 -0.204 0.000 1.770 46 K HA -0.385 3.931 4.320 -0.007 0.000 0.116 46 K C 1.039 177.638 176.600 -0.002 0.000 1.151 46 K CA 2.130 58.380 56.287 -0.061 0.000 0.383 46 K CB -1.311 31.183 32.500 -0.011 0.000 0.607 46 K HN 0.355 nan 8.250 nan 0.000 0.907 47 N N 1.132 119.858 118.700 0.044 0.000 2.467 47 N HA 0.046 4.782 4.740 -0.007 0.000 0.184 47 N C -0.197 175.382 175.510 0.115 0.000 1.106 47 N CA 0.404 53.497 53.050 0.072 0.000 0.892 47 N CB 0.234 38.767 38.487 0.077 0.000 0.969 47 N HN 0.235 nan 8.380 nan 0.000 0.454 48 S N 0.131 115.919 115.700 0.146 0.000 2.600 48 S HA 0.312 4.778 4.470 -0.007 0.000 0.265 48 S C 0.179 174.968 174.600 0.314 0.000 1.325 48 S CA -0.189 58.167 58.200 0.258 0.000 1.002 48 S CB 0.761 64.180 63.200 0.364 0.000 0.921 48 S HN 0.062 nan 8.310 nan 0.000 0.554 49 I N 1.343 122.118 120.570 0.342 0.000 2.389 49 I HA 0.248 4.414 4.170 -0.007 0.000 0.288 49 I C 0.310 176.535 176.117 0.180 0.000 0.999 49 I CA -0.290 61.156 61.300 0.244 0.000 1.129 49 I CB 1.367 39.440 38.000 0.122 0.000 1.288 49 I HN 0.503 nan 8.210 nan 0.000 0.444 50 E N 6.146 126.354 120.200 0.013 0.000 2.415 50 E HA -0.025 4.321 4.350 -0.007 0.000 0.260 50 E C -0.291 176.159 176.600 -0.250 0.000 1.016 50 E CA 0.380 56.502 56.400 -0.464 0.000 0.924 50 E CB 0.509 30.010 29.700 -0.331 0.000 0.961 50 E HN 0.634 nan 8.360 nan 0.000 0.459 51 N N 3.354 121.886 118.700 -0.280 0.000 2.338 51 N HA 0.149 4.884 4.740 -0.007 0.000 0.251 51 N C 0.010 175.441 175.510 -0.132 0.000 1.199 51 N CA 0.451 53.415 53.050 -0.144 0.000 0.879 51 N CB 0.352 38.783 38.487 -0.092 0.000 1.159 51 N HN 0.742 nan 8.380 nan 0.000 0.514 52 G N 1.028 109.736 108.800 -0.153 0.000 2.685 52 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.387 52 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.387 52 G C -1.097 173.742 174.900 -0.101 0.000 1.324 52 G CA -0.837 44.200 45.100 -0.105 0.000 0.878 52 G HN 0.195 nan 8.290 nan 0.000 0.527 53 R N -0.054 120.407 120.500 -0.065 0.000 2.536 53 R HA 0.667 5.003 4.340 -0.007 0.000 0.279 53 R C -0.111 176.165 176.300 -0.040 0.000 1.001 53 R CA -0.620 55.450 56.100 -0.050 0.000 1.027 53 R CB 1.590 31.870 30.300 -0.034 0.000 1.096 53 R HN 0.684 nan 8.270 nan 0.000 0.502 54 Q N 1.087 120.867 119.800 -0.032 0.000 2.356 54 Q HA 0.326 4.662 4.340 -0.007 0.000 0.270 54 Q C -1.426 174.564 176.000 -0.016 0.000 1.058 54 Q CA -0.532 55.257 55.803 -0.024 0.000 0.802 54 Q CB 1.719 30.442 28.738 -0.025 0.000 1.303 54 Q HN 0.403 nan 8.270 nan 0.000 0.444 55 N N 2.279 120.971 118.700 -0.013 0.000 2.456 55 N HA 0.623 5.359 4.740 -0.007 0.000 0.288 55 N C -1.085 174.420 175.510 -0.007 0.000 1.059 55 N CA -0.169 52.876 53.050 -0.009 0.000 0.946 55 N CB 0.988 39.471 38.487 -0.008 0.000 1.150 55 N HN 0.479 nan 8.380 nan 0.000 0.479 56 M N 1.676 121.273 119.600 -0.005 0.000 2.662 56 M HA 0.579 5.055 4.480 -0.007 0.000 0.310 56 M C -1.019 175.280 176.300 -0.001 0.000 1.204 56 M CA -0.763 54.536 55.300 -0.003 0.000 0.891 56 M CB 2.063 34.662 32.600 -0.001 0.000 1.732 56 M HN 0.135 nan 8.290 nan 0.000 0.467 57 I N 0.849 121.419 120.570 -0.000 0.000 2.509 57 I HA 0.813 4.979 4.170 -0.007 0.000 0.293 57 I C 0.108 176.226 176.117 0.002 0.000 1.020 57 I CA -0.267 61.033 61.300 0.001 0.000 1.088 57 I CB 1.520 39.520 38.000 -0.000 0.000 1.267 57 I HN 0.866 nan 8.210 nan 0.000 0.430 58 G N 4.095 112.896 108.800 0.003 0.000 2.949 58 G HA2 0.480 4.435 3.960 -0.007 0.000 0.285 58 G HA3 0.480 4.435 3.960 -0.007 0.000 0.285 58 G C 0.495 175.397 174.900 0.003 0.000 1.395 58 G CA -0.367 44.735 45.100 0.004 0.000 0.901 58 G HN 0.312 nan 8.290 nan 0.000 0.519 59 I N 0.875 121.448 120.570 0.004 0.000 2.264 59 I HA -0.054 4.112 4.170 -0.007 0.000 0.248 59 I C 2.581 178.700 176.117 0.003 0.000 1.111 59 I CA 2.060 63.362 61.300 0.004 0.000 1.382 59 I CB -0.759 37.244 38.000 0.004 0.000 1.060 59 I HN 0.562 nan 8.210 nan 0.000 0.418 60 G N -1.359 107.443 108.800 0.002 0.000 2.838 60 G HA2 0.446 4.402 3.960 -0.007 0.000 0.210 60 G HA3 0.446 4.402 3.960 -0.007 0.000 0.210 60 G C 0.798 175.699 174.900 0.001 0.000 1.153 60 G CA 0.678 45.779 45.100 0.002 0.000 0.778 60 G HN 0.686 nan 8.290 nan 0.000 0.539 61 G N -1.461 107.340 108.800 0.001 0.000 2.366 61 G HA2 0.477 4.433 3.960 -0.007 0.000 0.190 61 G HA3 0.477 4.433 3.960 -0.007 0.000 0.190 61 G C -0.238 174.662 174.900 0.001 0.000 1.299 61 G CA 0.046 45.147 45.100 0.001 0.000 1.056 61 G HN 0.855 nan 8.290 nan 0.000 0.468 62 G N -0.764 108.036 108.800 0.000 0.000 2.489 62 G HA2 0.738 4.694 3.960 -0.007 0.000 0.327 62 G HA3 0.738 4.694 3.960 -0.007 0.000 0.327 62 G C -1.050 173.850 174.900 0.000 0.000 1.189 62 G CA -0.216 44.884 45.100 -0.000 0.000 0.962 62 G HN 0.672 nan 8.290 nan 0.000 0.486 63 K N -0.903 119.496 120.400 -0.000 0.000 2.568 63 K HA 0.531 4.847 4.320 -0.007 0.000 0.273 63 K C -0.836 175.763 176.600 -0.001 0.000 0.951 63 K CA -0.705 55.582 56.287 -0.000 0.000 0.854 63 K CB 2.074 34.575 32.500 0.001 0.000 1.424 63 K HN 0.616 nan 8.250 nan 0.000 0.427 64 R N 0.602 121.101 120.500 -0.001 0.000 2.803 64 R HA 0.815 5.151 4.340 -0.007 0.000 0.276 64 R C -0.399 175.900 176.300 -0.002 0.000 0.978 64 R CA -1.230 54.868 56.100 -0.004 0.000 0.939 64 R CB 2.013 32.310 30.300 -0.005 0.000 1.179 64 R HN 0.643 nan 8.270 nan 0.000 0.472 65 G N -0.135 108.661 108.800 -0.006 0.000 2.766 65 G HA2 0.492 4.447 3.960 -0.007 0.000 0.288 65 G HA3 0.492 4.447 3.960 -0.007 0.000 0.288 65 G C -1.247 173.645 174.900 -0.013 0.000 1.408 65 G CA -0.574 44.525 45.100 -0.002 0.000 0.852 65 G HN 0.356 nan 8.290 nan 0.000 0.487 66 T N 1.865 116.418 114.554 -0.001 0.000 2.771 66 T HA 0.402 4.748 4.350 -0.007 0.000 0.281 66 T C -0.087 174.561 174.700 -0.085 0.000 0.982 66 T CA -0.589 61.483 62.100 -0.047 0.000 0.978 66 T CB 0.895 69.764 68.868 0.002 0.000 0.930 66 T HN 0.366 nan 8.240 nan 0.000 0.447 67 N N 2.021 120.619 118.700 -0.169 0.000 2.513 67 N HA 0.396 5.131 4.740 -0.007 0.000 0.274 67 N C -1.136 174.176 175.510 -0.330 0.000 1.189 67 N CA -0.080 52.882 53.050 -0.147 0.000 0.975 67 N CB 0.520 38.943 38.487 -0.107 0.000 1.157 67 N HN 0.550 nan 8.380 nan 0.000 0.465 68 Y N 0.049 120.321 120.300 -0.046 0.000 2.470 68 Y HA 0.460 5.006 4.550 -0.007 0.000 0.341 68 Y C 0.433 176.358 175.900 0.041 0.000 1.021 68 Y CA -0.985 57.130 58.100 0.024 0.000 1.025 68 Y CB 1.417 39.917 38.460 0.067 0.000 1.266 68 Y HN 0.353 nan 8.280 nan 0.000 0.448 69 I N -0.792 119.905 120.570 0.212 0.000 3.237 69 I HA 0.667 4.833 4.170 -0.007 0.000 0.308 69 I C 0.078 176.326 176.117 0.218 0.000 1.093 69 I CA -1.243 60.157 61.300 0.166 0.000 1.001 69 I CB 1.906 39.962 38.000 0.094 0.000 1.245 69 I HN 0.734 nan 8.210 nan 0.000 0.485 70 N N 0.856 119.680 118.700 0.207 0.000 2.738 70 N HA -0.138 4.597 4.740 -0.007 0.000 0.249 70 N C -1.410 174.334 175.510 0.390 0.000 1.047 70 N CA 0.677 53.890 53.050 0.273 0.000 0.707 70 N CB -1.125 37.451 38.487 0.149 0.000 0.937 70 N HN 0.529 nan 8.380 nan 0.000 0.545 71 V N 1.729 121.859 119.914 0.360 0.000 2.383 71 V HA 0.163 4.279 4.120 -0.007 0.000 0.275 71 V C 0.837 177.092 176.094 0.268 0.000 1.036 71 V CA -0.670 61.837 62.300 0.345 0.000 0.889 71 V CB 1.206 33.211 31.823 0.304 0.000 0.985 71 V HN 0.393 nan 8.190 nan 0.000 0.459 72 H N 6.086 125.218 119.070 0.103 0.000 2.955 72 H HA 0.399 4.952 4.556 -0.006 0.000 0.290 72 H C -1.016 174.259 175.328 -0.089 0.000 1.047 72 H CA -0.445 55.468 56.048 -0.225 0.000 1.484 72 H CB 0.482 30.208 29.762 -0.059 0.000 1.501 72 H HN 0.486 nan 8.280 nan 0.000 0.521 73 L N 5.702 126.758 121.223 -0.279 0.000 2.343 73 L HA 0.312 4.647 4.340 -0.007 0.000 0.278 73 L C -0.420 176.378 176.870 -0.121 0.000 0.996 73 L CA -0.354 54.427 54.840 -0.098 0.000 0.831 73 L CB 1.974 44.075 42.059 0.070 0.000 1.232 73 L HN 0.645 nan 8.230 nan 0.000 0.413 74 E N 4.128 124.257 120.200 -0.118 0.000 2.216 74 E HA 0.432 4.778 4.350 -0.007 0.000 0.260 74 E C -0.882 175.707 176.600 -0.017 0.000 0.880 74 E CA -0.708 55.630 56.400 -0.103 0.000 0.765 74 E CB 1.738 31.296 29.700 -0.236 0.000 1.174 74 E HN 0.513 nan 8.360 nan 0.000 0.417 75 I N 4.500 125.015 120.570 -0.092 0.000 2.517 75 I HA 0.112 4.278 4.170 -0.007 0.000 0.285 75 I C 0.552 176.648 176.117 -0.035 0.000 1.106 75 I CA 0.430 61.642 61.300 -0.146 0.000 1.402 75 I CB 0.352 38.147 38.000 -0.342 0.000 1.399 75 I HN 0.370 nan 8.210 nan 0.000 0.535 76 R N 4.977 125.515 120.500 0.063 0.000 2.639 76 R HA 0.245 4.581 4.340 -0.007 0.000 0.273 76 R C -1.255 175.111 176.300 0.110 0.000 1.732 76 R CA -0.428 55.711 56.100 0.064 0.000 1.586 76 R CB 0.813 31.120 30.300 0.012 0.000 1.263 76 R HN 0.564 nan 8.270 nan 0.000 0.615 77 D N 0.965 121.416 120.400 0.084 0.000 2.787 77 D HA 0.103 4.739 4.640 -0.007 0.000 0.246 77 D C 0.785 177.150 176.300 0.108 0.000 1.150 77 D CA -0.325 53.746 54.000 0.118 0.000 0.864 77 D CB 1.624 42.523 40.800 0.165 0.000 1.481 77 D HN 0.217 nan 8.370 nan 0.000 0.509 78 E N 2.257 122.501 120.200 0.074 0.000 2.147 78 E HA -0.222 4.124 4.350 -0.007 0.000 0.199 78 E C 0.672 177.274 176.600 0.003 0.000 1.005 78 E CA 1.240 57.660 56.400 0.033 0.000 0.810 78 E CB 0.023 29.734 29.700 0.018 0.000 0.736 78 E HN 0.454 nan 8.360 nan 0.000 0.460 79 N N -1.083 117.617 118.700 0.000 0.000 2.398 79 N HA 0.029 4.765 4.740 -0.007 0.000 0.188 79 N C -0.613 174.665 175.510 -0.386 0.000 1.122 79 N CA 0.262 53.190 53.050 -0.203 0.000 0.866 79 N CB 0.314 38.614 38.487 -0.310 0.000 0.970 79 N HN 0.072 nan 8.380 nan 0.000 0.462 80 Y N -0.196 120.084 120.300 -0.034 0.000 2.609 80 Y HA 0.284 4.833 4.550 -0.001 0.000 0.342 80 Y C -0.069 175.803 175.900 -0.047 0.000 1.058 80 Y CA -1.413 56.658 58.100 -0.048 0.000 1.055 80 Y CB 1.028 39.441 38.460 -0.079 0.000 1.292 80 Y HN -0.316 nan 8.280 nan 0.000 0.476 81 K N 1.427 121.908 120.400 0.134 0.000 2.350 81 K HA 0.218 4.534 4.320 -0.007 0.000 0.279 81 K C -0.414 176.206 176.600 0.034 0.000 1.027 81 K CA -0.306 56.018 56.287 0.062 0.000 0.969 81 K CB 0.563 33.095 32.500 0.054 0.000 0.954 81 K HN 0.804 nan 8.250 nan 0.000 0.474 82 T N 2.241 116.805 114.554 0.016 0.000 2.901 82 T HA 0.168 4.513 4.350 -0.007 0.000 0.301 82 T C -0.323 174.383 174.700 0.010 0.000 1.012 82 T CA -0.443 61.653 62.100 -0.006 0.000 1.135 82 T CB 0.770 69.630 68.868 -0.013 0.000 0.936 82 T HN 0.677 nan 8.240 nan 0.000 0.539 83 Q N 0.604 120.409 119.800 0.009 0.000 2.462 83 Q HA 0.594 4.930 4.340 -0.007 0.000 0.285 83 Q C -1.574 174.500 176.000 0.123 0.000 1.035 83 Q CA -1.095 54.763 55.803 0.091 0.000 0.799 83 Q CB 2.286 31.134 28.738 0.184 0.000 1.452 83 Q HN 0.806 nan 8.270 nan 0.000 0.404 84 C N 2.620 122.002 119.300 0.136 0.000 2.364 84 C HA 0.859 5.315 4.460 -0.007 0.000 0.324 84 C C -0.779 174.240 174.990 0.047 0.000 1.234 84 C CA -0.275 58.791 59.018 0.079 0.000 1.417 84 C CB -0.508 27.284 27.740 0.087 0.000 2.101 84 C HN 0.786 nan 8.230 nan 0.000 0.466 85 I N 1.218 121.745 120.570 -0.071 0.000 3.145 85 I HA 0.744 4.910 4.170 -0.007 0.000 0.313 85 I C -1.606 174.327 176.117 -0.305 0.000 1.122 85 I CA -1.004 60.212 61.300 -0.140 0.000 0.987 85 I CB 2.101 39.909 38.000 -0.320 0.000 1.236 85 I HN 0.429 nan 8.210 nan 0.000 0.453 86 F N 1.621 121.588 119.950 0.027 0.000 2.426 86 F HA 0.797 5.321 4.527 -0.006 0.000 0.348 86 F C 0.717 176.511 175.800 -0.011 0.000 1.124 86 F CA -0.063 57.971 58.000 0.055 0.000 1.008 86 F CB 1.737 40.772 39.000 0.058 0.000 1.139 86 F HN 0.759 nan 8.300 nan 0.000 0.452 87 G N 2.168 111.025 108.800 0.095 0.000 3.166 87 G HA2 0.487 4.443 3.960 -0.007 0.000 0.267 87 G HA3 0.487 4.443 3.960 -0.007 0.000 0.267 87 G C -1.335 173.601 174.900 0.062 0.000 1.256 87 G CA -0.826 44.281 45.100 0.011 0.000 0.859 87 G HN 0.377 nan 8.290 nan 0.000 0.590 88 N N -0.704 118.006 118.700 0.016 0.000 2.328 88 N HA 0.684 5.420 4.740 -0.007 0.000 0.299 88 N C -0.721 174.795 175.510 0.009 0.000 1.179 88 N CA -0.424 52.649 53.050 0.037 0.000 0.793 88 N CB 2.267 40.763 38.487 0.015 0.000 1.366 88 N HN 0.848 nan 8.380 nan 0.000 0.493 89 V N -2.741 117.176 119.914 0.005 0.000 3.049 89 V HA 0.665 4.781 4.120 -0.007 0.000 0.309 89 V C -0.877 175.183 176.094 -0.057 0.000 1.148 89 V CA -0.870 61.396 62.300 -0.056 0.000 0.990 89 V CB 1.580 33.303 31.823 -0.166 0.000 1.039 89 V HN 0.802 nan 8.190 nan 0.000 0.430 90 C N 3.948 123.217 119.300 -0.052 0.000 2.319 90 C HA 0.828 5.283 4.460 -0.007 0.000 0.323 90 C C -0.175 174.785 174.990 -0.051 0.000 1.277 90 C CA -0.112 58.885 59.018 -0.035 0.000 1.517 90 C CB 0.145 27.874 27.740 -0.019 0.000 2.206 90 C HN 0.934 nan 8.230 nan 0.000 0.486 91 V N 7.815 127.708 119.914 -0.036 0.000 2.394 91 V HA 0.350 4.466 4.120 -0.007 0.000 0.282 91 V C 0.143 176.244 176.094 0.011 0.000 1.031 91 V CA -0.336 61.942 62.300 -0.036 0.000 0.881 91 V CB 1.558 33.369 31.823 -0.019 0.000 0.982 91 V HN 0.762 nan 8.190 nan 0.000 0.451 92 L N 4.781 126.007 121.223 0.006 0.000 2.278 92 L HA 0.322 4.658 4.340 -0.007 0.000 0.287 92 L C 1.361 178.245 176.870 0.023 0.000 1.072 92 L CA -0.331 54.516 54.840 0.012 0.000 0.819 92 L CB 0.985 43.047 42.059 0.005 0.000 1.176 92 L HN 0.677 nan 8.230 nan 0.000 0.435 93 E N 1.725 121.942 120.200 0.029 0.000 2.274 93 E HA -0.161 4.185 4.350 -0.007 0.000 0.194 93 E C 1.012 177.625 176.600 0.022 0.000 0.996 93 E CA 0.793 57.214 56.400 0.035 0.000 0.840 93 E CB 0.086 29.808 29.700 0.038 0.000 0.772 93 E HN 0.735 nan 8.360 nan 0.000 0.491 94 D N 0.023 120.432 120.400 0.014 0.000 2.340 94 D HA -0.086 4.550 4.640 -0.007 0.000 0.220 94 D C 0.018 176.321 176.300 0.004 0.000 1.039 94 D CA -0.100 53.905 54.000 0.008 0.000 0.866 94 D CB -0.359 40.445 40.800 0.006 0.000 0.913 94 D HN -0.160 nan 8.370 nan 0.000 0.523 95 N N 0.083 118.785 118.700 0.004 0.000 2.721 95 N HA -0.195 4.541 4.740 -0.007 0.000 0.249 95 N C 0.401 175.907 175.510 -0.007 0.000 1.072 95 N CA 1.040 54.088 53.050 -0.003 0.000 0.710 95 N CB -1.801 36.683 38.487 -0.005 0.000 0.993 95 N HN 0.508 nan 8.380 nan 0.000 0.547 96 S N -1.843 113.854 115.700 -0.004 0.000 2.593 96 S HA 0.123 4.588 4.470 -0.007 0.000 0.217 96 S C 0.660 175.255 174.600 -0.007 0.000 0.966 96 S CA -0.304 57.893 58.200 -0.005 0.000 0.914 96 S CB 0.473 63.672 63.200 -0.002 0.000 0.776 96 S HN 0.270 nan 8.310 nan 0.000 0.523 97 L N 2.135 123.352 121.223 -0.010 0.000 2.360 97 L HA 0.337 4.673 4.340 -0.007 0.000 0.276 97 L C 0.917 177.776 176.870 -0.019 0.000 1.121 97 L CA -0.298 54.535 54.840 -0.012 0.000 0.845 97 L CB 0.200 42.251 42.059 -0.014 0.000 1.143 97 L HN 0.042 nan 8.230 nan 0.000 0.452 98 I N 2.126 122.687 120.570 -0.015 0.000 2.252 98 I HA -0.090 4.076 4.170 -0.007 0.000 0.245 98 I C 0.804 176.905 176.117 -0.027 0.000 1.102 98 I CA 1.041 62.331 61.300 -0.018 0.000 1.385 98 I CB -0.630 37.364 38.000 -0.010 0.000 1.064 98 I HN 0.753 nan 8.210 nan 0.000 0.414 99 Q N -0.111 119.674 119.800 -0.025 0.000 2.309 99 Q HA 0.404 4.739 4.340 -0.007 0.000 0.273 99 Q C -2.700 173.277 176.000 -0.038 0.000 1.040 99 Q CA -1.763 54.017 55.803 -0.039 0.000 0.834 99 Q CB 2.608 31.334 28.738 -0.019 0.000 1.345 99 Q HN -0.137 nan 8.270 nan 0.000 0.414 100 P HA 0.130 nan 4.420 nan 0.000 0.268 100 P C -1.176 176.195 177.300 0.118 0.000 1.205 100 P CA 0.193 63.237 63.100 -0.094 0.000 0.771 100 P CB 0.439 31.840 31.700 -0.497 0.000 0.858 101 L N 3.099 124.478 121.223 0.259 0.000 2.325 101 L HA 0.420 4.756 4.340 -0.007 0.000 0.281 101 L C -0.155 176.876 176.870 0.268 0.000 1.004 101 L CA -0.981 54.008 54.840 0.248 0.000 0.823 101 L CB 1.502 43.630 42.059 0.115 0.000 1.236 101 L HN 0.210 nan 8.230 nan 0.000 0.415 102 L N 3.135 124.453 121.223 0.159 0.000 2.268 102 L HA 0.563 4.899 4.340 -0.007 0.000 0.289 102 L C 0.659 177.509 176.870 -0.033 0.000 1.064 102 L CA 0.338 55.115 54.840 -0.104 0.000 0.824 102 L CB 0.844 42.745 42.059 -0.264 0.000 1.202 102 L HN 0.629 nan 8.230 nan 0.000 0.433 103 G N 3.667 112.447 108.800 -0.035 0.000 2.543 103 G HA2 0.256 4.212 3.960 -0.007 0.000 0.290 103 G HA3 0.256 4.212 3.960 -0.007 0.000 0.290 103 G C 0.620 175.506 174.900 -0.023 0.000 1.310 103 G CA -0.560 44.530 45.100 -0.016 0.000 1.025 103 G HN 0.686 nan 8.290 nan 0.000 0.502 104 R N -0.367 120.124 120.500 -0.014 0.000 2.148 104 R HA -0.072 4.264 4.340 -0.007 0.000 0.227 104 R C 2.212 178.494 176.300 -0.030 0.000 1.103 104 R CA 1.395 57.487 56.100 -0.014 0.000 0.983 104 R CB -0.121 30.175 30.300 -0.008 0.000 0.874 104 R HN 0.739 nan 8.270 nan 0.000 0.451 105 D N 0.782 121.160 120.400 -0.037 0.000 2.106 105 D HA -0.229 4.407 4.640 -0.007 0.000 0.191 105 D C 0.990 177.239 176.300 -0.085 0.000 0.997 105 D CA 1.719 55.689 54.000 -0.050 0.000 0.834 105 D CB -0.735 40.039 40.800 -0.043 0.000 0.956 105 D HN 0.287 nan 8.370 nan 0.000 0.448 106 N N -0.897 117.740 118.700 -0.105 0.000 2.395 106 N HA 0.143 4.879 4.740 -0.007 0.000 0.175 106 N C 1.992 177.415 175.510 -0.145 0.000 1.029 106 N CA 0.223 53.159 53.050 -0.190 0.000 0.897 106 N CB -0.005 38.366 38.487 -0.193 0.000 0.991 106 N HN 0.088 nan 8.380 nan 0.000 0.441 107 M N 0.849 120.439 119.600 -0.017 0.000 2.159 107 M HA -0.091 4.385 4.480 -0.007 0.000 0.263 107 M C 2.105 178.424 176.300 0.032 0.000 1.063 107 M CA 1.293 56.635 55.300 0.070 0.000 1.110 107 M CB -0.536 32.089 32.600 0.042 0.000 1.374 107 M HN 0.297 nan 8.290 nan 0.000 0.411 108 I N -1.490 119.066 120.570 -0.022 0.000 2.361 108 I HA -0.237 3.929 4.170 -0.007 0.000 0.251 108 I C 1.820 177.908 176.117 -0.049 0.000 1.133 108 I CA 1.561 62.848 61.300 -0.022 0.000 1.413 108 I CB -0.547 37.436 38.000 -0.027 0.000 1.073 108 I HN 0.154 nan 8.210 nan 0.000 0.424 109 K N 0.328 120.643 120.400 -0.142 0.000 2.288 109 K HA 0.031 4.347 4.320 -0.007 0.000 0.201 109 K C 1.424 177.905 176.600 -0.198 0.000 1.048 109 K CA 1.067 57.227 56.287 -0.212 0.000 0.956 109 K CB -0.093 32.200 32.500 -0.346 0.000 0.746 109 K HN 0.263 nan 8.250 nan 0.000 0.461 110 F N 0.816 120.742 119.950 -0.040 0.000 2.776 110 F HA 0.095 4.620 4.527 -0.004 0.000 0.300 110 F C 0.471 176.258 175.800 -0.022 0.000 1.116 110 F CA -0.345 57.629 58.000 -0.043 0.000 1.375 110 F CB -0.437 38.514 39.000 -0.081 0.000 1.109 110 F HN 0.037 nan 8.300 nan 0.000 0.585 111 N N 0.978 119.758 118.700 0.133 0.000 2.758 111 N HA -0.232 4.504 4.740 -0.007 0.000 0.248 111 N C -0.569 174.994 175.510 0.088 0.000 1.076 111 N CA 0.215 53.316 53.050 0.085 0.000 0.696 111 N CB -1.496 37.034 38.487 0.072 0.000 0.979 111 N HN 0.249 nan 8.380 nan 0.000 0.550 112 I N 0.515 121.142 120.570 0.095 0.000 2.428 112 I HA 0.313 4.479 4.170 -0.007 0.000 0.289 112 I C 0.905 177.054 176.117 0.053 0.000 1.019 112 I CA -0.235 61.109 61.300 0.073 0.000 1.351 112 I CB 1.048 39.083 38.000 0.059 0.000 1.412 112 I HN 0.097 nan 8.210 nan 0.000 0.513 113 R N 4.845 125.376 120.500 0.051 0.000 2.837 113 R HA 0.645 4.981 4.340 -0.007 0.000 0.271 113 R C -1.289 175.033 176.300 0.037 0.000 0.993 113 R CA -0.772 55.352 56.100 0.039 0.000 0.931 113 R CB 1.813 32.134 30.300 0.035 0.000 1.206 113 R HN 0.480 nan 8.270 nan 0.000 0.474 114 L N 1.433 122.674 121.223 0.029 0.000 2.326 114 L HA 0.566 4.902 4.340 -0.007 0.000 0.278 114 L C -0.624 176.260 176.870 0.023 0.000 1.092 114 L CA -0.653 54.203 54.840 0.026 0.000 0.810 114 L CB 1.484 43.556 42.059 0.021 0.000 1.153 114 L HN 0.265 nan 8.230 nan 0.000 0.439 115 V N 4.609 124.537 119.914 0.022 0.000 2.925 115 V HA 0.553 4.669 4.120 -0.007 0.000 0.311 115 V C -0.412 175.691 176.094 0.015 0.000 1.104 115 V CA -0.407 61.904 62.300 0.018 0.000 0.954 115 V CB 2.456 34.291 31.823 0.019 0.000 1.022 115 V HN 0.776 nan 8.190 nan 0.000 0.427 116 M N 0.000 119.607 119.600 0.012 0.000 2.572 116 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 116 M CA 0.000 55.306 55.300 0.010 0.000 0.988 116 M CB 0.000 32.606 32.600 0.009 0.000 1.302 116 M HN 0.000 nan 8.290 nan 0.000 0.411