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 4phv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.890 120.705 119.800 0.024 0.000 2.348 2 Q HA 0.666 5.007 4.340 0.003 0.000 0.265 2 Q C -1.101 174.914 176.000 0.025 0.000 0.998 2 Q CA -0.597 55.219 55.803 0.022 0.000 0.831 2 Q CB 0.871 29.625 28.738 0.027 0.000 1.251 2 Q HN 0.395 nan 8.270 nan 0.000 0.456 3 I N 3.657 124.236 120.570 0.015 0.000 2.378 3 I HA 0.297 4.469 4.170 0.003 0.000 0.291 3 I C 0.484 176.602 176.117 0.002 0.000 0.992 3 I CA -0.801 60.508 61.300 0.016 0.000 1.154 3 I CB 1.812 39.815 38.000 0.005 0.000 1.315 3 I HN 0.648 nan 8.210 nan 0.000 0.448 4 T N 3.640 118.208 114.554 0.023 0.000 2.882 4 T HA 0.486 4.838 4.350 0.003 0.000 0.287 4 T C 0.381 175.037 174.700 -0.074 0.000 1.014 4 T CA -0.612 61.473 62.100 -0.025 0.000 1.049 4 T CB 1.247 70.180 68.868 0.109 0.000 1.001 4 T HN 0.495 nan 8.240 nan 0.000 0.525 5 L N 0.526 121.605 121.223 -0.240 0.000 2.872 5 L HA 0.329 4.671 4.340 0.003 0.000 0.245 5 L C 1.118 177.872 176.870 -0.192 0.000 1.211 5 L CA -0.626 54.094 54.840 -0.200 0.000 1.013 5 L CB -0.338 41.594 42.059 -0.212 0.000 1.326 5 L HN 0.770 nan 8.230 nan 0.000 0.525 6 W N 0.602 121.896 121.300 -0.009 0.000 2.374 6 W HA -0.095 4.567 4.660 0.003 0.000 0.288 6 W C 1.130 177.643 176.519 -0.010 0.000 1.218 6 W CA 0.238 57.577 57.345 -0.009 0.000 1.245 6 W CB -0.048 29.408 29.460 -0.006 0.000 1.126 6 W HN 0.201 nan 8.180 nan 0.000 0.545 7 Q N -1.036 118.880 119.800 0.194 0.000 2.445 7 Q HA 0.386 4.728 4.340 0.003 0.000 0.281 7 Q C -0.165 175.865 176.000 0.050 0.000 1.101 7 Q CA -0.964 54.904 55.803 0.107 0.000 0.833 7 Q CB 1.053 29.850 28.738 0.099 0.000 1.416 7 Q HN -0.139 nan 8.270 nan 0.000 0.451 8 R N 1.785 122.303 120.500 0.031 0.000 2.623 8 R HA 0.125 4.467 4.340 0.003 0.000 0.271 8 R C -1.969 174.337 176.300 0.010 0.000 1.043 8 R CA -1.041 55.065 56.100 0.010 0.000 1.083 8 R CB -0.104 30.200 30.300 0.007 0.000 0.974 8 R HN 0.379 nan 8.270 nan 0.000 0.436 9 P HA 0.142 nan 4.420 nan 0.000 0.251 9 P C -0.806 176.494 177.300 -0.001 0.000 1.718 9 P CA 0.052 63.152 63.100 -0.001 0.000 1.119 9 P CB 0.290 31.982 31.700 -0.013 0.000 1.762 10 L N 3.936 125.162 121.223 0.006 0.000 2.289 10 L HA 0.527 4.868 4.340 0.003 0.000 0.285 10 L C 0.782 177.656 176.870 0.006 0.000 1.049 10 L CA -0.839 54.004 54.840 0.004 0.000 0.804 10 L CB 1.777 43.840 42.059 0.007 0.000 1.195 10 L HN 0.169 nan 8.230 nan 0.000 0.428 11 V N -0.480 119.436 119.914 0.004 0.000 3.141 11 V HA 0.629 4.750 4.120 0.003 0.000 0.312 11 V C -0.179 175.920 176.094 0.008 0.000 1.157 11 V CA -0.603 61.702 62.300 0.008 0.000 1.041 11 V CB 2.004 33.830 31.823 0.006 0.000 1.071 11 V HN 0.617 nan 8.190 nan 0.000 0.441 12 T N 3.740 118.302 114.554 0.012 0.000 2.799 12 T HA 0.714 5.066 4.350 0.003 0.000 0.286 12 T C -0.109 174.599 174.700 0.013 0.000 0.973 12 T CA 0.060 62.166 62.100 0.010 0.000 1.035 12 T CB 0.605 69.480 68.868 0.012 0.000 0.932 12 T HN 0.953 nan 8.240 nan 0.000 0.469 13 I N -0.082 120.492 120.570 0.007 0.000 2.846 13 I HA 0.765 4.937 4.170 0.003 0.000 0.307 13 I C -0.663 175.456 176.117 0.003 0.000 1.053 13 I CA -1.165 60.139 61.300 0.007 0.000 1.050 13 I CB 2.141 40.142 38.000 0.003 0.000 1.239 13 I HN 0.347 nan 8.210 nan 0.000 0.439 14 K N 5.378 125.780 120.400 0.004 0.000 2.502 14 K HA 0.644 4.965 4.320 0.003 0.000 0.254 14 K C -1.956 174.641 176.600 -0.006 0.000 0.947 14 K CA -0.621 55.666 56.287 -0.001 0.000 0.834 14 K CB 1.879 34.381 32.500 0.002 0.000 1.112 14 K HN 0.845 nan 8.250 nan 0.000 0.427 15 I N 2.838 123.399 120.570 -0.015 0.000 2.571 15 I HA 0.339 4.510 4.170 0.003 0.000 0.289 15 I C 0.236 176.333 176.117 -0.034 0.000 1.115 15 I CA 0.008 61.292 61.300 -0.026 0.000 1.045 15 I CB 1.693 39.673 38.000 -0.033 0.000 1.238 15 I HN 0.887 nan 8.210 nan 0.000 0.424 16 G N 5.003 113.782 108.800 -0.036 0.000 2.366 16 G HA2 -0.148 3.813 3.960 0.003 0.000 0.299 16 G HA3 -0.148 3.813 3.960 0.003 0.000 0.299 16 G C 1.040 175.925 174.900 -0.026 0.000 1.020 16 G CA 0.557 45.635 45.100 -0.038 0.000 1.026 16 G HN 1.971 nan 8.290 nan 0.000 0.512 17 G N -1.643 107.145 108.800 -0.019 0.000 2.228 17 G HA2 -0.341 3.621 3.960 0.003 0.000 0.270 17 G HA3 -0.341 3.621 3.960 0.003 0.000 0.270 17 G C 0.490 175.381 174.900 -0.014 0.000 0.976 17 G CA 1.320 46.411 45.100 -0.014 0.000 0.636 17 G HN 1.215 nan 8.290 nan 0.000 0.542 18 Q N -0.123 119.666 119.800 -0.019 0.000 2.267 18 Q HA 0.603 4.945 4.340 0.003 0.000 0.255 18 Q C 0.277 176.268 176.000 -0.014 0.000 0.923 18 Q CA -0.506 55.286 55.803 -0.018 0.000 0.925 18 Q CB 1.616 30.341 28.738 -0.023 0.000 1.195 18 Q HN 0.306 nan 8.270 nan 0.000 0.417 19 L N 3.951 125.168 121.223 -0.010 0.000 2.313 19 L HA 0.302 4.644 4.340 0.003 0.000 0.282 19 L C -0.074 176.792 176.870 -0.007 0.000 1.092 19 L CA 0.332 55.168 54.840 -0.006 0.000 0.831 19 L CB 0.253 42.309 42.059 -0.004 0.000 1.159 19 L HN 0.580 nan 8.230 nan 0.000 0.442 20 K N 3.522 123.918 120.400 -0.006 0.000 2.439 20 K HA 0.538 4.860 4.320 0.003 0.000 0.260 20 K C -1.193 175.405 176.600 -0.003 0.000 1.032 20 K CA -0.970 55.313 56.287 -0.007 0.000 0.882 20 K CB 2.244 34.738 32.500 -0.011 0.000 1.420 20 K HN 0.402 nan 8.250 nan 0.000 0.455 21 E N 0.186 120.384 120.200 -0.004 0.000 2.183 21 E HA 0.595 4.946 4.350 0.003 0.000 0.271 21 E C -1.396 175.201 176.600 -0.004 0.000 0.919 21 E CA -0.676 55.723 56.400 -0.002 0.000 0.781 21 E CB 2.043 31.743 29.700 -0.001 0.000 1.140 21 E HN 0.605 nan 8.360 nan 0.000 0.402 22 A N 2.713 125.531 122.820 -0.003 0.000 2.594 22 A HA 0.536 4.858 4.320 0.003 0.000 0.291 22 A C -1.803 175.777 177.584 -0.006 0.000 1.105 22 A CA -0.724 51.309 52.037 -0.006 0.000 0.694 22 A CB 1.172 20.168 19.000 -0.007 0.000 1.291 22 A HN 0.487 nan 8.150 nan 0.000 0.410 23 L N 1.241 122.458 121.223 -0.009 0.000 2.265 23 L HA 0.499 4.841 4.340 0.003 0.000 0.288 23 L C -0.653 176.208 176.870 -0.015 0.000 1.058 23 L CA -0.187 54.646 54.840 -0.012 0.000 0.809 23 L CB 0.537 42.587 42.059 -0.014 0.000 1.179 23 L HN 0.566 nan 8.230 nan 0.000 0.429 24 L N 5.153 126.366 121.223 -0.017 0.000 2.407 24 L HA 0.226 4.568 4.340 0.003 0.000 0.282 24 L C -0.267 176.588 176.870 -0.024 0.000 1.110 24 L CA 0.008 54.835 54.840 -0.021 0.000 0.863 24 L CB 0.150 42.194 42.059 -0.024 0.000 1.207 24 L HN 0.576 nan 8.230 nan 0.000 0.454 25 D N 2.242 122.628 120.400 -0.023 0.000 2.460 25 D HA 0.095 4.736 4.640 0.003 0.000 0.232 25 D C 1.207 177.492 176.300 -0.025 0.000 1.079 25 D CA -0.335 53.650 54.000 -0.026 0.000 0.864 25 D CB 1.519 42.304 40.800 -0.025 0.000 1.048 25 D HN 0.579 nan 8.370 nan 0.000 0.523 26 T N -0.223 114.315 114.554 -0.027 0.000 3.072 26 T HA 0.037 4.388 4.350 0.003 0.000 0.266 26 T C 1.691 176.377 174.700 -0.024 0.000 1.127 26 T CA 0.666 62.752 62.100 -0.023 0.000 1.107 26 T CB 0.127 68.982 68.868 -0.022 0.000 0.910 26 T HN 0.282 nan 8.240 nan 0.000 0.513 27 G N 0.766 109.548 108.800 -0.030 0.000 2.712 27 G HA2 0.462 4.423 3.960 0.003 0.000 0.212 27 G HA3 0.462 4.423 3.960 0.003 0.000 0.212 27 G C 0.544 175.426 174.900 -0.031 0.000 1.142 27 G CA 0.057 45.137 45.100 -0.032 0.000 0.789 27 G HN 0.808 nan 8.290 nan 0.000 0.535 28 A N 0.594 123.397 122.820 -0.028 0.000 2.276 28 A HA 0.497 4.819 4.320 0.003 0.000 0.300 28 A C 0.762 178.336 177.584 -0.018 0.000 1.235 28 A CA -0.443 51.578 52.037 -0.026 0.000 0.867 28 A CB 0.669 19.654 19.000 -0.025 0.000 1.137 28 A HN 0.072 nan 8.150 nan 0.000 0.527 29 D N 1.042 121.433 120.400 -0.016 0.000 2.144 29 D HA -0.045 4.597 4.640 0.003 0.000 0.200 29 D C 0.052 176.353 176.300 0.001 0.000 0.978 29 D CA 1.450 55.447 54.000 -0.005 0.000 0.833 29 D CB 0.297 41.096 40.800 -0.002 0.000 0.961 29 D HN 0.620 nan 8.370 nan 0.000 0.470 30 D N -0.537 119.864 120.400 0.000 0.000 2.467 30 D HA 0.273 4.915 4.640 0.003 0.000 0.245 30 D C -0.338 175.965 176.300 0.006 0.000 1.038 30 D CA -0.320 53.686 54.000 0.009 0.000 1.038 30 D CB 1.590 42.401 40.800 0.018 0.000 1.278 30 D HN -0.263 nan 8.370 nan 0.000 0.564 31 T N 0.446 115.009 114.554 0.014 0.000 2.767 31 T HA 0.437 4.788 4.350 0.003 0.000 0.284 31 T C -0.516 174.195 174.700 0.018 0.000 0.973 31 T CA -0.514 61.593 62.100 0.012 0.000 0.996 31 T CB 1.203 70.080 68.868 0.014 0.000 0.927 31 T HN 0.106 nan 8.240 nan 0.000 0.456 32 V N 6.044 125.963 119.914 0.008 0.000 2.577 32 V HA 0.661 4.782 4.120 0.003 0.000 0.303 32 V C -1.336 174.758 176.094 0.000 0.000 1.042 32 V CA -0.790 61.515 62.300 0.009 0.000 0.872 32 V CB 1.212 33.036 31.823 0.002 0.000 0.998 32 V HN 0.776 nan 8.190 nan 0.000 0.423 33 L N 4.514 125.738 121.223 0.001 0.000 2.322 33 L HA 0.648 4.989 4.340 0.003 0.000 0.269 33 L C 0.217 177.078 176.870 -0.014 0.000 1.012 33 L CA -0.842 53.991 54.840 -0.010 0.000 0.815 33 L CB 1.851 43.900 42.059 -0.018 0.000 1.295 33 L HN 0.561 nan 8.230 nan 0.000 0.438 34 E N 0.831 121.020 120.200 -0.019 0.000 2.418 34 E HA 0.009 4.361 4.350 0.003 0.000 0.261 34 E C -0.417 176.166 176.600 -0.028 0.000 1.070 34 E CA -0.387 56.000 56.400 -0.022 0.000 0.931 34 E CB 0.422 30.110 29.700 -0.020 0.000 0.954 34 E HN 0.290 nan 8.360 nan 0.000 0.439 35 E N 2.648 122.829 120.200 -0.031 0.000 3.025 35 E HA -0.133 4.219 4.350 0.003 0.000 0.248 35 E C -0.211 176.364 176.600 -0.042 0.000 0.938 35 E CA 1.074 57.450 56.400 -0.040 0.000 0.958 35 E CB -0.152 29.523 29.700 -0.041 0.000 0.898 35 E HN 0.424 nan 8.360 nan 0.000 0.537 36 M N 1.720 121.289 119.600 -0.052 0.000 2.880 36 M HA 0.398 4.880 4.480 0.003 0.000 0.269 36 M C -0.996 175.257 176.300 -0.079 0.000 1.248 36 M CA -0.944 54.319 55.300 -0.062 0.000 0.821 36 M CB 2.002 34.560 32.600 -0.070 0.000 1.650 36 M HN 0.079 nan 8.290 nan 0.000 0.479 37 N N 1.362 120.009 118.700 -0.088 0.000 2.417 37 N HA 0.623 5.364 4.740 0.003 0.000 0.274 37 N C -2.030 173.364 175.510 -0.194 0.000 0.987 37 N CA -0.320 52.675 53.050 -0.091 0.000 0.912 37 N CB 1.472 39.940 38.487 -0.033 0.000 1.177 37 N HN 0.682 nan 8.380 nan 0.000 0.490 38 L N 3.540 124.529 121.223 -0.390 0.000 2.322 38 L HA 0.616 4.958 4.340 0.003 0.000 0.269 38 L C -2.005 174.729 176.870 -0.227 0.000 1.012 38 L CA -1.865 52.635 54.840 -0.567 0.000 0.815 38 L CB 2.240 43.550 42.059 -1.248 0.000 1.295 38 L HN 0.433 nan 8.230 nan 0.000 0.438 39 P HA 0.457 nan 4.420 nan 0.000 0.284 39 P C -0.287 177.126 177.300 0.188 0.000 1.253 39 P CA 0.134 63.271 63.100 0.061 0.000 0.800 39 P CB 1.767 33.479 31.700 0.021 0.000 0.961 40 G N 1.711 110.656 108.800 0.242 0.000 2.434 40 G HA2 -0.067 3.895 3.960 0.003 0.000 0.671 40 G HA3 -0.067 3.895 3.960 0.003 0.000 0.671 40 G C -1.130 173.941 174.900 0.285 0.000 1.280 40 G CA -1.010 44.242 45.100 0.254 0.000 0.975 40 G HN 0.625 nan 8.290 nan 0.000 0.510 41 R N -0.087 120.491 120.500 0.130 0.000 2.459 41 R HA 0.587 4.928 4.340 0.003 0.000 0.281 41 R C 0.221 176.458 176.300 -0.104 0.000 1.050 41 R CA -0.160 55.904 56.100 -0.060 0.000 1.055 41 R CB 0.982 31.201 30.300 -0.135 0.000 1.045 41 R HN 0.702 nan 8.270 nan 0.000 0.495 42 W N 0.934 122.068 121.300 -0.276 0.000 2.902 42 W HA 0.582 5.244 4.660 0.002 0.000 0.346 42 W C -1.262 175.101 176.519 -0.259 0.000 1.139 42 W CA -1.080 55.962 57.345 -0.505 0.000 1.139 42 W CB 0.797 29.597 29.460 -1.099 0.000 1.439 42 W HN 0.273 nan 8.180 nan 0.000 0.558 43 K N 1.822 122.253 120.400 0.052 0.000 2.371 43 K HA 0.439 4.760 4.320 0.003 0.000 0.251 43 K C -2.571 174.214 176.600 0.307 0.000 0.934 43 K CA -1.758 54.542 56.287 0.022 0.000 0.798 43 K CB 2.744 35.241 32.500 -0.005 0.000 1.204 43 K HN 0.010 nan 8.250 nan 0.000 0.427 44 P HA 0.202 nan 4.420 nan 0.000 0.278 44 P C -1.291 176.090 177.300 0.136 0.000 1.238 44 P CA -0.387 62.878 63.100 0.276 0.000 0.794 44 P CB 0.986 32.843 31.700 0.261 0.000 0.955 45 K N 1.942 122.410 120.400 0.114 0.000 2.536 45 K HA 0.626 4.948 4.320 0.003 0.000 0.269 45 K C -1.502 175.157 176.600 0.098 0.000 0.965 45 K CA -0.946 55.395 56.287 0.090 0.000 0.860 45 K CB 1.948 34.498 32.500 0.084 0.000 1.423 45 K HN 0.351 nan 8.250 nan 0.000 0.438 46 M N 4.644 124.317 119.600 0.121 0.000 2.181 46 M HA 0.462 4.944 4.480 0.003 0.000 0.323 46 M C -0.917 175.558 176.300 0.292 0.000 1.004 46 M CA -0.723 54.697 55.300 0.200 0.000 0.941 46 M CB 1.252 33.951 32.600 0.165 0.000 1.579 46 M HN 0.533 nan 8.290 nan 0.000 0.427 47 I N 0.969 121.677 120.570 0.230 0.000 2.530 47 I HA 0.983 5.154 4.170 0.003 0.000 0.297 47 I C -0.258 175.694 176.117 -0.276 0.000 1.011 47 I CA -0.744 60.593 61.300 0.063 0.000 1.107 47 I CB 1.917 39.917 38.000 0.001 0.000 1.285 47 I HN 0.667 nan 8.210 nan 0.000 0.436 48 G N 2.757 111.075 108.800 -0.803 0.000 2.448 48 G HA2 0.771 4.733 3.960 0.003 0.000 0.324 48 G HA3 0.771 4.733 3.960 0.003 0.000 0.324 48 G C -0.610 173.897 174.900 -0.655 0.000 1.203 48 G CA -0.558 43.600 45.100 -1.570 0.000 0.954 48 G HN 1.089 nan 8.290 nan 0.000 0.480 49 G N -0.405 108.111 108.800 -0.474 0.000 2.947 49 G HA2 0.482 4.444 3.960 0.003 0.000 0.293 49 G HA3 0.482 4.444 3.960 0.003 0.000 0.293 49 G C -0.713 174.081 174.900 -0.177 0.000 1.243 49 G CA -0.892 44.063 45.100 -0.241 0.000 0.802 49 G HN 0.630 nan 8.290 nan 0.000 0.560 50 I N 1.773 122.277 120.570 -0.110 0.000 2.533 50 I HA 0.322 4.494 4.170 0.003 0.000 0.284 50 I C 1.487 177.568 176.117 -0.060 0.000 1.109 50 I CA 1.848 63.106 61.300 -0.069 0.000 1.412 50 I CB 0.538 38.508 38.000 -0.052 0.000 1.396 50 I HN 1.148 nan 8.210 nan 0.000 0.543 51 G N 4.167 112.943 108.800 -0.039 0.000 2.213 51 G HA2 -0.070 3.891 3.960 0.003 0.000 0.226 51 G HA3 -0.070 3.891 3.960 0.003 0.000 0.226 51 G C 0.501 175.397 174.900 -0.007 0.000 0.992 51 G CA -0.046 45.043 45.100 -0.019 0.000 0.632 51 G HN 1.457 nan 8.290 nan 0.000 0.511 52 G N -1.276 107.502 108.800 -0.037 0.000 2.352 52 G HA2 0.369 4.330 3.960 0.003 0.000 0.324 52 G HA3 0.369 4.330 3.960 0.003 0.000 0.324 52 G C -0.481 174.347 174.900 -0.120 0.000 1.249 52 G CA -0.188 44.932 45.100 0.034 0.000 1.053 52 G HN 1.073 nan 8.290 nan 0.000 0.492 53 F N 0.703 120.653 119.950 0.000 0.000 2.377 53 F HA 0.776 5.303 4.527 -0.000 0.000 0.328 53 F C 1.156 176.956 175.800 0.000 0.000 1.094 53 F CA 0.024 58.025 58.000 0.001 0.000 1.093 53 F CB 1.546 40.548 39.000 0.003 0.000 1.214 53 F HN 0.610 nan 8.300 nan 0.000 0.518 54 I N -0.699 119.964 120.570 0.156 0.000 2.828 54 I HA 0.533 4.705 4.170 0.003 0.000 0.302 54 I C -1.156 175.027 176.117 0.110 0.000 1.101 54 I CA -1.161 60.196 61.300 0.094 0.000 1.031 54 I CB 2.168 40.186 38.000 0.029 0.000 1.231 54 I HN 0.401 nan 8.210 nan 0.000 0.427 55 K N 4.157 124.601 120.400 0.073 0.000 2.211 55 K HA 0.684 5.005 4.320 0.003 0.000 0.275 55 K C -0.754 175.859 176.600 0.023 0.000 1.024 55 K CA -0.594 55.728 56.287 0.059 0.000 0.887 55 K CB 1.501 34.029 32.500 0.046 0.000 1.084 55 K HN 0.684 nan 8.250 nan 0.000 0.463 56 V N 0.774 120.703 119.914 0.024 0.000 3.158 56 V HA 0.646 4.767 4.120 0.003 0.000 0.311 56 V C -0.995 175.079 176.094 -0.034 0.000 1.181 56 V CA -1.249 61.044 62.300 -0.012 0.000 1.054 56 V CB 1.835 33.666 31.823 0.014 0.000 1.085 56 V HN 0.746 nan 8.190 nan 0.000 0.446 57 R N 1.332 121.773 120.500 -0.099 0.000 2.387 57 R HA 0.501 4.843 4.340 0.003 0.000 0.314 57 R C -0.792 175.491 176.300 -0.028 0.000 0.958 57 R CA -0.472 55.525 56.100 -0.172 0.000 0.846 57 R CB 1.870 31.740 30.300 -0.716 0.000 1.147 57 R HN 0.896 nan 8.270 nan 0.000 0.447 58 Q N 3.524 123.354 119.800 0.051 0.000 2.303 58 Q HA 0.223 4.565 4.340 0.003 0.000 0.257 58 Q C -1.460 174.541 176.000 0.002 0.000 0.941 58 Q CA -0.470 55.374 55.803 0.068 0.000 0.931 58 Q CB 0.834 29.620 28.738 0.080 0.000 1.215 58 Q HN 0.535 nan 8.270 nan 0.000 0.437 59 Y N 2.344 122.723 120.300 0.132 0.000 2.352 59 Y HA 0.314 4.865 4.550 0.003 0.000 0.339 59 Y C -0.148 175.800 175.900 0.079 0.000 0.992 59 Y CA -0.743 57.433 58.100 0.126 0.000 1.100 59 Y CB 1.540 40.062 38.460 0.103 0.000 1.192 59 Y HN 0.594 nan 8.280 nan 0.000 0.458 60 D N 2.156 122.678 120.400 0.203 0.000 2.277 60 D HA 0.169 4.810 4.640 0.003 0.000 0.250 60 D C -0.360 176.010 176.300 0.116 0.000 1.032 60 D CA -0.391 53.685 54.000 0.127 0.000 0.947 60 D CB 1.236 42.085 40.800 0.082 0.000 1.159 60 D HN 0.595 nan 8.370 nan 0.000 0.460 61 Q N -0.189 119.660 119.800 0.081 0.000 2.451 61 Q HA -0.166 4.176 4.340 0.003 0.000 0.305 61 Q C -0.497 175.537 176.000 0.058 0.000 1.345 61 Q CA 0.355 56.194 55.803 0.061 0.000 0.854 61 Q CB -0.825 27.945 28.738 0.053 0.000 1.162 61 Q HN 0.368 nan 8.270 nan 0.000 0.440 62 I N 0.964 121.568 120.570 0.057 0.000 2.440 62 I HA 0.275 4.447 4.170 0.003 0.000 0.294 62 I C 0.361 176.490 176.117 0.020 0.000 0.995 62 I CA -0.790 60.529 61.300 0.031 0.000 1.306 62 I CB 1.051 39.064 38.000 0.021 0.000 1.407 62 I HN 0.194 nan 8.210 nan 0.000 0.501 63 L N 7.653 128.882 121.223 0.010 0.000 2.292 63 L HA 0.580 4.921 4.340 0.003 0.000 0.284 63 L C -0.610 176.263 176.870 0.005 0.000 1.065 63 L CA 0.286 55.133 54.840 0.011 0.000 0.806 63 L CB 0.651 42.716 42.059 0.010 0.000 1.175 63 L HN 0.360 nan 8.230 nan 0.000 0.431 64 I N 3.461 124.038 120.570 0.011 0.000 2.828 64 I HA 0.413 4.585 4.170 0.003 0.000 0.302 64 I C -0.944 175.186 176.117 0.022 0.000 1.101 64 I CA -0.742 60.564 61.300 0.010 0.000 1.031 64 I CB 2.335 40.340 38.000 0.008 0.000 1.231 64 I HN 0.624 nan 8.210 nan 0.000 0.427 65 E N 4.801 125.014 120.200 0.022 0.000 2.155 65 E HA 0.537 4.889 4.350 0.003 0.000 0.264 65 E C -1.533 175.095 176.600 0.046 0.000 0.886 65 E CA -0.466 55.957 56.400 0.038 0.000 0.752 65 E CB 1.313 31.027 29.700 0.025 0.000 1.133 65 E HN 0.403 nan 8.360 nan 0.000 0.414 66 I N 4.671 125.284 120.570 0.070 0.000 2.359 66 I HA 0.222 4.393 4.170 0.003 0.000 0.284 66 I C -0.366 175.820 176.117 0.114 0.000 1.018 66 I CA -0.486 60.849 61.300 0.057 0.000 1.173 66 I CB 1.251 39.260 38.000 0.014 0.000 1.326 66 I HN 0.704 nan 8.210 nan 0.000 0.462 67 C N 5.902 125.258 119.300 0.093 0.000 3.896 67 C HA -0.137 4.325 4.460 0.003 0.000 0.300 67 C C 1.731 176.844 174.990 0.204 0.000 1.322 67 C CA 0.801 59.896 59.018 0.128 0.000 2.130 67 C CB -2.320 25.493 27.740 0.121 0.000 1.363 67 C HN 1.296 nan 8.230 nan 0.000 0.642 68 G N -0.381 108.479 108.800 0.101 0.000 2.377 68 G HA2 -0.281 3.681 3.960 0.003 0.000 0.250 68 G HA3 -0.281 3.681 3.960 0.003 0.000 0.250 68 G C -0.229 174.661 174.900 -0.017 0.000 1.039 68 G CA 0.808 45.916 45.100 0.013 0.000 0.625 68 G HN 0.970 nan 8.290 nan 0.000 0.526 69 H N 1.584 120.656 119.070 0.002 0.000 2.690 69 H HA 0.584 5.142 4.556 0.003 0.000 0.314 69 H C 0.615 175.944 175.328 0.002 0.000 1.069 69 H CA 0.045 56.094 56.048 0.002 0.000 1.436 69 H CB 0.782 30.546 29.762 0.003 0.000 1.462 69 H HN 0.323 nan 8.280 nan 0.000 0.511 70 K N 1.921 122.381 120.400 0.099 0.000 2.218 70 K HA 0.653 4.975 4.320 0.003 0.000 0.276 70 K C -0.397 176.242 176.600 0.066 0.000 1.022 70 K CA -0.500 55.823 56.287 0.061 0.000 0.946 70 K CB 1.094 33.613 32.500 0.032 0.000 1.000 70 K HN 0.715 nan 8.250 nan 0.000 0.468 71 A N 3.406 126.254 122.820 0.047 0.000 2.515 71 A HA 0.667 4.989 4.320 0.003 0.000 0.298 71 A C -1.076 176.525 177.584 0.028 0.000 1.059 71 A CA -0.814 51.245 52.037 0.037 0.000 0.698 71 A CB 1.068 20.086 19.000 0.031 0.000 1.289 71 A HN 0.614 nan 8.150 nan 0.000 0.404 72 I N 0.891 121.477 120.570 0.026 0.000 2.608 72 I HA 0.814 4.986 4.170 0.003 0.000 0.295 72 I C 0.499 176.632 176.117 0.028 0.000 1.049 72 I CA -0.458 60.858 61.300 0.026 0.000 1.063 72 I CB 2.174 40.190 38.000 0.026 0.000 1.248 72 I HN 1.061 nan 8.210 nan 0.000 0.424 73 G N 2.695 111.514 108.800 0.033 0.000 2.315 73 G HA2 0.209 4.171 3.960 0.003 0.000 0.294 73 G HA3 0.209 4.171 3.960 0.003 0.000 0.294 73 G C -1.233 173.698 174.900 0.052 0.000 1.300 73 G CA -0.659 44.464 45.100 0.038 0.000 0.843 73 G HN 0.415 nan 8.290 nan 0.000 0.527 74 T N 0.119 114.707 114.554 0.057 0.000 2.916 74 T HA 0.478 4.830 4.350 0.003 0.000 0.303 74 T C 0.001 174.749 174.700 0.079 0.000 1.025 74 T CA 0.147 62.294 62.100 0.079 0.000 1.142 74 T CB 1.185 70.094 68.868 0.069 0.000 0.947 74 T HN 0.700 nan 8.240 nan 0.000 0.544 75 V N 4.848 124.830 119.914 0.115 0.000 2.588 75 V HA 0.445 4.567 4.120 0.003 0.000 0.304 75 V C -0.202 175.986 176.094 0.156 0.000 1.042 75 V CA -0.894 61.468 62.300 0.103 0.000 0.877 75 V CB 1.690 33.553 31.823 0.066 0.000 0.996 75 V HN 0.694 nan 8.190 nan 0.000 0.425 76 L N 4.694 125.981 121.223 0.107 0.000 2.334 76 L HA 0.773 5.114 4.340 0.003 0.000 0.275 76 L C -0.703 176.219 176.870 0.087 0.000 1.036 76 L CA -0.874 54.029 54.840 0.105 0.000 0.807 76 L CB 1.858 43.954 42.059 0.061 0.000 1.231 76 L HN 0.319 nan 8.230 nan 0.000 0.438 77 V N 1.194 121.161 119.914 0.088 0.000 2.638 77 V HA 0.933 5.055 4.120 0.003 0.000 0.306 77 V C 0.202 176.287 176.094 -0.016 0.000 1.052 77 V CA -0.221 62.103 62.300 0.040 0.000 0.885 77 V CB 1.565 33.436 31.823 0.080 0.000 0.999 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 4.739 113.525 108.800 -0.023 0.000 2.428 78 G HA2 0.465 4.427 3.960 0.003 0.000 0.304 78 G HA3 0.465 4.427 3.960 0.003 0.000 0.304 78 G C -3.092 171.792 174.900 -0.026 0.000 1.303 78 G CA -0.491 44.588 45.100 -0.034 0.000 0.825 78 G HN 0.395 nan 8.290 nan 0.000 0.484 79 P HA 0.176 nan 4.420 nan 0.000 0.228 79 P C 0.291 177.582 177.300 -0.015 0.000 1.748 79 P CA 0.328 63.418 63.100 -0.017 0.000 0.909 79 P CB -0.231 31.461 31.700 -0.014 0.000 1.882 80 T N 1.738 116.282 114.554 -0.017 0.000 2.897 80 T HA 0.257 4.609 4.350 0.003 0.000 0.294 80 T C -1.127 173.563 174.700 -0.017 0.000 1.004 80 T CA -1.925 60.164 62.100 -0.018 0.000 1.106 80 T CB 0.700 69.558 68.868 -0.018 0.000 0.949 80 T HN 0.049 nan 8.240 nan 0.000 0.520 81 P HA 0.104 nan 4.420 nan 0.000 0.225 81 P C 0.279 177.570 177.300 -0.014 0.000 1.156 81 P CA 0.477 63.568 63.100 -0.015 0.000 0.787 81 P CB 0.110 31.801 31.700 -0.015 0.000 0.802 82 V N -1.290 118.615 119.914 -0.015 0.000 3.147 82 V HA 0.468 4.590 4.120 0.003 0.000 0.306 82 V C -1.537 174.549 176.094 -0.014 0.000 1.209 82 V CA -1.200 61.092 62.300 -0.014 0.000 1.023 82 V CB 2.188 34.003 31.823 -0.013 0.000 1.059 82 V HN -0.217 nan 8.190 nan 0.000 0.435 83 N N 3.628 122.321 118.700 -0.013 0.000 2.497 83 N HA 0.512 5.254 4.740 0.003 0.000 0.271 83 N C -0.750 174.753 175.510 -0.012 0.000 1.142 83 N CA 0.278 53.321 53.050 -0.012 0.000 0.965 83 N CB 1.060 39.540 38.487 -0.012 0.000 1.077 83 N HN 0.683 nan 8.380 nan 0.000 0.462 84 I N 2.697 123.260 120.570 -0.012 0.000 2.545 84 I HA 0.311 4.483 4.170 0.003 0.000 0.292 84 I C -0.326 175.785 176.117 -0.010 0.000 1.040 84 I CA -0.799 60.494 61.300 -0.013 0.000 1.068 84 I CB 1.995 39.985 38.000 -0.017 0.000 1.251 84 I HN 0.164 nan 8.210 nan 0.000 0.424 85 I N 5.191 125.754 120.570 -0.011 0.000 2.306 85 I HA 0.354 4.525 4.170 0.003 0.000 0.288 85 I C 0.814 176.924 176.117 -0.012 0.000 1.036 85 I CA -0.005 61.290 61.300 -0.010 0.000 1.221 85 I CB 0.359 38.351 38.000 -0.012 0.000 1.385 85 I HN 0.612 nan 8.210 nan 0.000 0.472 86 G N 5.602 114.397 108.800 -0.008 0.000 2.537 86 G HA2 0.346 4.308 3.960 0.003 0.000 0.297 86 G HA3 0.346 4.308 3.960 0.003 0.000 0.297 86 G C 0.906 175.801 174.900 -0.008 0.000 1.310 86 G CA -0.505 44.589 45.100 -0.009 0.000 1.027 86 G HN 0.561 nan 8.290 nan 0.000 0.505 87 R N 0.140 120.636 120.500 -0.007 0.000 2.127 87 R HA -0.140 4.202 4.340 0.003 0.000 0.238 87 R C 2.435 178.734 176.300 -0.001 0.000 1.134 87 R CA 1.465 57.562 56.100 -0.005 0.000 0.975 87 R CB -0.219 30.079 30.300 -0.003 0.000 0.865 87 R HN 0.719 nan 8.270 nan 0.000 0.447 88 N N 1.208 119.910 118.700 0.004 0.000 2.272 88 N HA -0.197 4.545 4.740 0.003 0.000 0.185 88 N C 1.428 176.943 175.510 0.008 0.000 1.014 88 N CA 1.497 54.552 53.050 0.010 0.000 0.870 88 N CB -0.148 38.349 38.487 0.016 0.000 0.975 88 N HN 0.313 nan 8.380 nan 0.000 0.433 89 L N -0.531 120.695 121.223 0.004 0.000 2.609 89 L HA 0.258 4.599 4.340 0.003 0.000 0.230 89 L C 2.311 179.174 176.870 -0.011 0.000 1.064 89 L CA -0.088 54.753 54.840 0.001 0.000 0.873 89 L CB -0.013 42.048 42.059 0.004 0.000 1.139 89 L HN -0.049 nan 8.230 nan 0.000 0.490 90 L N 0.319 121.533 121.223 -0.016 0.000 2.141 90 L HA -0.155 4.186 4.340 0.003 0.000 0.209 90 L C 2.816 179.669 176.870 -0.028 0.000 1.094 90 L CA 1.880 56.702 54.840 -0.029 0.000 0.763 90 L CB -0.850 41.193 42.059 -0.026 0.000 0.908 90 L HN 0.444 nan 8.230 nan 0.000 0.437 91 T N -3.616 110.929 114.554 -0.015 0.000 2.821 91 T HA -0.192 4.160 4.350 0.003 0.000 0.267 91 T C 1.813 176.508 174.700 -0.008 0.000 1.046 91 T CA 0.722 62.816 62.100 -0.010 0.000 1.139 91 T CB -0.220 68.647 68.868 -0.002 0.000 0.871 91 T HN 0.235 nan 8.240 nan 0.000 0.454 92 Q N 1.359 121.156 119.800 -0.005 0.000 2.291 92 Q HA 0.101 4.442 4.340 0.003 0.000 0.205 92 Q C 2.329 178.331 176.000 0.005 0.000 0.970 92 Q CA 1.051 56.857 55.803 0.006 0.000 0.876 92 Q CB -0.471 28.275 28.738 0.013 0.000 0.935 92 Q HN 0.914 nan 8.270 nan 0.000 0.455 93 I N -4.405 116.148 120.570 -0.029 0.000 3.928 93 I HA 0.403 4.574 4.170 0.003 0.000 0.335 93 I C 0.764 176.824 176.117 -0.096 0.000 1.325 93 I CA 0.447 61.699 61.300 -0.081 0.000 1.107 93 I CB 0.082 37.959 38.000 -0.205 0.000 1.014 93 I HN 0.090 nan 8.210 nan 0.000 0.400 94 G N 1.520 110.293 108.800 -0.045 0.000 2.176 94 G HA2 -0.304 3.658 3.960 0.003 0.000 0.252 94 G HA3 -0.304 3.658 3.960 0.003 0.000 0.252 94 G C 0.244 175.117 174.900 -0.045 0.000 1.024 94 G CA 0.111 45.192 45.100 -0.032 0.000 0.755 94 G HN 0.592 nan 8.290 nan 0.000 0.507 95 C N 1.618 120.885 119.300 -0.056 0.000 2.637 95 C HA 0.776 5.237 4.460 0.003 0.000 0.418 95 C C 1.234 176.210 174.990 -0.024 0.000 1.319 95 C CA 0.935 59.923 59.018 -0.049 0.000 1.949 95 C CB -0.221 27.486 27.740 -0.056 0.000 2.639 95 C HN 1.186 nan 8.230 nan 0.000 0.594 96 T N 4.395 118.940 114.554 -0.015 0.000 2.883 96 T HA 0.612 4.964 4.350 0.003 0.000 0.296 96 T C -1.161 173.547 174.700 0.013 0.000 1.117 96 T CA -0.888 61.212 62.100 -0.000 0.000 1.006 96 T CB 1.179 70.046 68.868 -0.001 0.000 1.191 96 T HN 0.395 nan 8.240 nan 0.000 0.508 97 L N 2.425 123.670 121.223 0.037 0.000 2.282 97 L HA 0.627 4.968 4.340 0.003 0.000 0.288 97 L C -0.871 176.072 176.870 0.121 0.000 1.033 97 L CA -0.472 54.416 54.840 0.080 0.000 0.807 97 L CB 0.790 42.910 42.059 0.103 0.000 1.209 97 L HN 0.811 nan 8.230 nan 0.000 0.423 98 N N 4.692 123.474 118.700 0.138 0.000 2.352 98 N HA 0.757 5.498 4.740 0.003 0.000 0.291 98 N C -1.029 174.624 175.510 0.238 0.000 1.040 98 N CA -0.448 52.665 53.050 0.104 0.000 0.864 98 N CB 1.902 40.404 38.487 0.024 0.000 1.440 98 N HN 0.356 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.932 119.950 -0.031 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574