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 2f80_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADN TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.021 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 0.959 120.775 119.800 0.026 0.000 2.368 2 Q HA 0.634 4.972 4.340 -0.004 0.000 0.263 2 Q C -1.038 174.982 176.000 0.034 0.000 1.009 2 Q CA -0.543 55.276 55.803 0.027 0.000 0.818 2 Q CB 0.821 29.578 28.738 0.033 0.000 1.239 2 Q HN 0.374 nan 8.270 nan 0.000 0.464 3 I N 4.080 124.665 120.570 0.026 0.000 2.355 3 I HA 0.281 4.448 4.170 -0.004 0.000 0.288 3 I C 0.574 176.705 176.117 0.023 0.000 0.999 3 I CA -0.728 60.590 61.300 0.029 0.000 1.163 3 I CB 1.616 39.625 38.000 0.015 0.000 1.316 3 I HN 0.652 nan 8.210 nan 0.000 0.454 4 T N 3.574 118.160 114.554 0.054 0.000 2.788 4 T HA 0.478 4.825 4.350 -0.004 0.000 0.280 4 T C 0.411 175.083 174.700 -0.047 0.000 0.984 4 T CA -0.564 61.551 62.100 0.026 0.000 0.972 4 T CB 1.315 70.301 68.868 0.197 0.000 1.039 4 T HN 0.490 nan 8.240 nan 0.000 0.530 5 L N -0.238 120.834 121.223 -0.253 0.000 3.066 5 L HA 0.340 4.678 4.340 -0.004 0.000 0.265 5 L C 0.903 177.613 176.870 -0.266 0.000 1.232 5 L CA -0.579 54.117 54.840 -0.240 0.000 1.031 5 L CB -0.186 41.717 42.059 -0.260 0.000 1.379 5 L HN 0.759 nan 8.230 nan 0.000 0.563 6 W N 1.510 122.807 121.300 -0.006 0.000 2.425 6 W HA -0.041 4.617 4.660 -0.003 0.000 0.277 6 W C 1.284 177.799 176.519 -0.007 0.000 1.231 6 W CA 0.230 57.570 57.345 -0.007 0.000 1.248 6 W CB 0.098 29.555 29.460 -0.005 0.000 1.117 6 W HN 0.077 nan 8.180 nan 0.000 0.568 7 K N 0.228 120.732 120.400 0.174 0.000 2.350 7 K HA 0.557 4.874 4.320 -0.004 0.000 0.241 7 K C -0.258 176.367 176.600 0.043 0.000 0.994 7 K CA -1.072 55.273 56.287 0.097 0.000 0.839 7 K CB 1.105 33.660 32.500 0.092 0.000 1.244 7 K HN -0.237 nan 8.250 nan 0.000 0.443 8 R N 1.421 121.937 120.500 0.027 0.000 2.522 8 R HA 0.058 4.395 4.340 -0.004 0.000 0.284 8 R C -1.894 174.411 176.300 0.009 0.000 1.032 8 R CA -1.151 54.954 56.100 0.007 0.000 1.049 8 R CB -0.009 30.294 30.300 0.004 0.000 0.956 8 R HN 0.460 nan 8.270 nan 0.000 0.422 9 P HA 0.056 nan 4.420 nan 0.000 0.244 9 P C -0.739 176.562 177.300 0.002 0.000 1.769 9 P CA 0.191 63.291 63.100 0.001 0.000 1.102 9 P CB 0.110 31.804 31.700 -0.011 0.000 1.937 10 L N 3.057 124.285 121.223 0.008 0.000 2.326 10 L HA 0.459 4.797 4.340 -0.004 0.000 0.278 10 L C 0.898 177.774 176.870 0.011 0.000 1.092 10 L CA -0.733 54.111 54.840 0.007 0.000 0.810 10 L CB 1.495 43.559 42.059 0.008 0.000 1.153 10 L HN 0.124 nan 8.230 nan 0.000 0.439 11 V N -0.760 119.160 119.914 0.010 0.000 3.102 11 V HA 0.588 4.706 4.120 -0.004 0.000 0.312 11 V C -0.088 176.014 176.094 0.013 0.000 1.135 11 V CA -0.680 61.629 62.300 0.015 0.000 1.022 11 V CB 1.892 33.726 31.823 0.018 0.000 1.056 11 V HN 0.626 nan 8.190 nan 0.000 0.436 12 T N 4.237 118.800 114.554 0.016 0.000 2.832 12 T HA 0.630 4.978 4.350 -0.004 0.000 0.296 12 T C 0.059 174.768 174.700 0.015 0.000 0.968 12 T CA 0.181 62.289 62.100 0.013 0.000 1.107 12 T CB 0.270 69.146 68.868 0.013 0.000 0.916 12 T HN 0.891 nan 8.240 nan 0.000 0.517 13 I N -0.030 120.546 120.570 0.009 0.000 2.910 13 I HA 0.801 4.969 4.170 -0.004 0.000 0.310 13 I C -0.516 175.603 176.117 0.003 0.000 1.043 13 I CA -1.282 60.023 61.300 0.009 0.000 1.053 13 I CB 2.065 40.068 38.000 0.005 0.000 1.242 13 I HN 0.364 nan 8.210 nan 0.000 0.452 14 K N 4.550 124.952 120.400 0.002 0.000 2.541 14 K HA 0.671 4.989 4.320 -0.004 0.000 0.250 14 K C -1.919 174.676 176.600 -0.008 0.000 0.950 14 K CA -0.605 55.680 56.287 -0.004 0.000 0.805 14 K CB 2.194 34.693 32.500 -0.002 0.000 1.166 14 K HN 0.829 nan 8.250 nan 0.000 0.430 15 I N 2.558 123.118 120.570 -0.017 0.000 2.656 15 I HA 0.414 4.582 4.170 -0.004 0.000 0.292 15 I C 0.395 176.492 176.117 -0.034 0.000 1.144 15 I CA 0.014 61.299 61.300 -0.026 0.000 1.038 15 I CB 1.878 39.858 38.000 -0.033 0.000 1.244 15 I HN 0.863 nan 8.210 nan 0.000 0.420 16 G N 4.580 113.358 108.800 -0.037 0.000 2.283 16 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.280 16 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.280 16 G C 1.052 175.936 174.900 -0.027 0.000 1.029 16 G CA 0.581 45.659 45.100 -0.038 0.000 0.840 16 G HN 2.117 nan 8.290 nan 0.000 0.505 17 G N -2.430 106.358 108.800 -0.020 0.000 2.179 17 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.260 17 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.260 17 G C 0.208 175.099 174.900 -0.015 0.000 0.977 17 G CA 1.118 46.209 45.100 -0.015 0.000 0.641 17 G HN 1.078 nan 8.290 nan 0.000 0.533 18 Q N -0.241 119.548 119.800 -0.018 0.000 2.312 18 Q HA 0.646 4.984 4.340 -0.004 0.000 0.263 18 Q C 0.375 176.366 176.000 -0.014 0.000 0.995 18 Q CA -0.565 55.228 55.803 -0.017 0.000 0.853 18 Q CB 1.608 30.334 28.738 -0.021 0.000 1.300 18 Q HN 0.417 nan 8.270 nan 0.000 0.448 19 L N 2.377 123.594 121.223 -0.010 0.000 2.326 19 L HA 0.450 4.788 4.340 -0.004 0.000 0.278 19 L C 0.332 177.197 176.870 -0.009 0.000 1.092 19 L CA -0.034 54.802 54.840 -0.007 0.000 0.810 19 L CB 0.619 42.675 42.059 -0.004 0.000 1.153 19 L HN 0.330 nan 8.230 nan 0.000 0.439 20 K N 1.634 122.029 120.400 -0.008 0.000 2.466 20 K HA 0.495 4.813 4.320 -0.004 0.000 0.260 20 K C -1.273 175.325 176.600 -0.004 0.000 1.011 20 K CA -0.985 55.297 56.287 -0.008 0.000 0.871 20 K CB 2.360 34.852 32.500 -0.013 0.000 1.404 20 K HN 0.307 nan 8.250 nan 0.000 0.450 21 E N 0.511 120.709 120.200 -0.004 0.000 2.204 21 E HA 0.632 4.980 4.350 -0.004 0.000 0.276 21 E C -1.665 174.933 176.600 -0.003 0.000 0.974 21 E CA -0.421 55.979 56.400 -0.001 0.000 0.815 21 E CB 1.681 31.381 29.700 -0.000 0.000 1.119 21 E HN 0.620 nan 8.360 nan 0.000 0.393 22 A N 3.084 125.903 122.820 -0.001 0.000 2.587 22 A HA 0.603 4.921 4.320 -0.004 0.000 0.293 22 A C -1.870 175.713 177.584 -0.003 0.000 1.087 22 A CA -0.776 51.259 52.037 -0.004 0.000 0.692 22 A CB 1.091 20.089 19.000 -0.004 0.000 1.291 22 A HN 0.541 nan 8.150 nan 0.000 0.407 23 L N 1.585 122.804 121.223 -0.006 0.000 2.264 23 L HA 0.525 4.863 4.340 -0.004 0.000 0.289 23 L C -0.645 176.219 176.870 -0.011 0.000 1.044 23 L CA -0.258 54.577 54.840 -0.008 0.000 0.807 23 L CB 0.556 42.608 42.059 -0.011 0.000 1.192 23 L HN 0.580 nan 8.230 nan 0.000 0.425 24 L N 5.075 126.291 121.223 -0.011 0.000 2.433 24 L HA 0.229 4.567 4.340 -0.004 0.000 0.275 24 L C -0.341 176.518 176.870 -0.018 0.000 1.128 24 L CA 0.105 54.936 54.840 -0.015 0.000 0.875 24 L CB 0.170 42.219 42.059 -0.017 0.000 1.171 24 L HN 0.597 nan 8.230 nan 0.000 0.463 25 D N 1.951 122.340 120.400 -0.018 0.000 2.420 25 D HA 0.103 4.741 4.640 -0.004 0.000 0.255 25 D C 1.136 177.424 176.300 -0.019 0.000 1.185 25 D CA -0.400 53.587 54.000 -0.021 0.000 0.904 25 D CB 1.383 42.171 40.800 -0.020 0.000 1.102 25 D HN 0.575 nan 8.370 nan 0.000 0.534 26 T N -0.356 114.186 114.554 -0.020 0.000 3.051 26 T HA 0.018 4.366 4.350 -0.004 0.000 0.269 26 T C 1.705 176.396 174.700 -0.015 0.000 1.127 26 T CA 0.687 62.778 62.100 -0.015 0.000 1.107 26 T CB 0.060 68.921 68.868 -0.012 0.000 0.898 26 T HN 0.295 nan 8.240 nan 0.000 0.517 27 G N 0.620 109.407 108.800 -0.021 0.000 2.920 27 G HA2 0.485 4.443 3.960 -0.004 0.000 0.208 27 G HA3 0.485 4.443 3.960 -0.004 0.000 0.208 27 G C 0.427 175.312 174.900 -0.024 0.000 1.159 27 G CA 0.023 45.109 45.100 -0.024 0.000 0.784 27 G HN 0.814 nan 8.290 nan 0.000 0.535 28 A N 0.407 123.215 122.820 -0.020 0.000 2.271 28 A HA 0.540 4.858 4.320 -0.004 0.000 0.317 28 A C 0.632 178.210 177.584 -0.010 0.000 1.245 28 A CA -0.506 51.520 52.037 -0.019 0.000 0.857 28 A CB 0.921 19.911 19.000 -0.018 0.000 1.175 28 A HN 0.037 nan 8.150 nan 0.000 0.512 29 D N 1.096 121.492 120.400 -0.007 0.000 2.144 29 D HA -0.040 4.598 4.640 -0.004 0.000 0.200 29 D C 0.206 176.510 176.300 0.007 0.000 0.978 29 D CA 1.530 55.531 54.000 0.002 0.000 0.833 29 D CB 0.229 41.034 40.800 0.007 0.000 0.961 29 D HN 0.557 nan 8.370 nan 0.000 0.470 30 N N -0.816 117.888 118.700 0.007 0.000 2.357 30 N HA 0.194 4.932 4.740 -0.004 0.000 0.284 30 N C -0.980 174.536 175.510 0.011 0.000 1.236 30 N CA -0.302 52.757 53.050 0.015 0.000 0.774 30 N CB 2.067 40.569 38.487 0.025 0.000 1.534 30 N HN -0.241 nan 8.380 nan 0.000 0.478 31 T N 0.814 115.378 114.554 0.016 0.000 2.851 31 T HA 0.356 4.704 4.350 -0.004 0.000 0.298 31 T C -0.043 174.667 174.700 0.016 0.000 0.977 31 T CA -0.115 61.992 62.100 0.013 0.000 1.126 31 T CB 0.370 69.248 68.868 0.016 0.000 0.916 31 T HN 0.120 nan 8.240 nan 0.000 0.529 32 V N 5.390 125.308 119.914 0.007 0.000 2.525 32 V HA 0.482 4.599 4.120 -0.004 0.000 0.299 32 V C -0.748 175.344 176.094 -0.003 0.000 1.034 32 V CA -0.975 61.328 62.300 0.005 0.000 0.863 32 V CB 1.644 33.466 31.823 -0.002 0.000 0.999 32 V HN 0.655 nan 8.190 nan 0.000 0.423 33 I N 2.560 123.127 120.570 -0.005 0.000 2.603 33 I HA 0.487 4.654 4.170 -0.004 0.000 0.300 33 I C 0.587 176.690 176.117 -0.023 0.000 1.017 33 I CA -1.272 60.018 61.300 -0.016 0.000 1.098 33 I CB 1.943 39.929 38.000 -0.023 0.000 1.279 33 I HN 0.669 nan 8.210 nan 0.000 0.437 34 E N 2.065 122.249 120.200 -0.026 0.000 2.422 34 E HA 0.015 4.363 4.350 -0.004 0.000 0.260 34 E C -0.358 176.218 176.600 -0.040 0.000 1.108 34 E CA -0.252 56.130 56.400 -0.030 0.000 0.943 34 E CB 0.484 30.168 29.700 -0.026 0.000 0.961 34 E HN 0.369 nan 8.360 nan 0.000 0.443 35 E N 1.433 121.608 120.200 -0.042 0.000 2.529 35 E HA -0.020 4.327 4.350 -0.004 0.000 0.259 35 E C -0.287 176.279 176.600 -0.056 0.000 0.966 35 E CA 0.935 57.303 56.400 -0.053 0.000 0.937 35 E CB 0.205 29.876 29.700 -0.049 0.000 0.923 35 E HN 0.331 nan 8.360 nan 0.000 0.468 36 M N -0.020 119.536 119.600 -0.075 0.000 2.895 36 M HA 0.424 4.901 4.480 -0.004 0.000 0.271 36 M C -1.284 174.948 176.300 -0.115 0.000 1.174 36 M CA -0.920 54.331 55.300 -0.082 0.000 0.816 36 M CB 1.605 34.154 32.600 -0.085 0.000 1.647 36 M HN 0.146 nan 8.290 nan 0.000 0.506 37 S N 1.674 117.310 115.700 -0.106 0.000 2.525 37 S HA 0.807 5.275 4.470 -0.004 0.000 0.278 37 S C -0.662 173.816 174.600 -0.204 0.000 1.234 37 S CA -0.705 57.422 58.200 -0.122 0.000 1.058 37 S CB 0.696 63.860 63.200 -0.059 0.000 0.983 37 S HN 0.495 nan 8.310 nan 0.000 0.495 38 L N 3.586 124.606 121.223 -0.338 0.000 2.371 38 L HA 0.583 4.920 4.340 -0.004 0.000 0.262 38 L C -2.231 174.503 176.870 -0.227 0.000 1.006 38 L CA -2.248 52.332 54.840 -0.434 0.000 0.818 38 L CB 2.140 43.626 42.059 -0.954 0.000 1.354 38 L HN 0.420 nan 8.230 nan 0.000 0.415 39 P HA 0.436 nan 4.420 nan 0.000 0.276 39 P C 0.000 177.407 177.300 0.177 0.000 1.244 39 P CA 0.203 63.330 63.100 0.046 0.000 0.801 39 P CB 1.295 33.011 31.700 0.027 0.000 1.006 40 G N 0.899 109.814 108.800 0.192 0.000 2.698 40 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.225 40 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.225 40 G C -0.774 174.290 174.900 0.273 0.000 1.345 40 G CA -0.797 44.426 45.100 0.205 0.000 0.871 40 G HN 0.715 nan 8.290 nan 0.000 0.540 41 R N -0.148 120.451 120.500 0.165 0.000 2.500 41 R HA 0.556 4.894 4.340 -0.004 0.000 0.275 41 R C 0.367 176.680 176.300 0.021 0.000 1.051 41 R CA 0.024 56.163 56.100 0.064 0.000 1.088 41 R CB 0.905 31.177 30.300 -0.045 0.000 1.063 41 R HN 0.718 nan 8.270 nan 0.000 0.511 42 W N 0.780 121.909 121.300 -0.285 0.000 2.820 42 W HA 0.599 5.256 4.660 -0.005 0.000 0.350 42 W C -1.228 175.135 176.519 -0.261 0.000 1.116 42 W CA -1.114 55.923 57.345 -0.513 0.000 1.146 42 W CB 0.565 29.445 29.460 -0.967 0.000 1.433 42 W HN 0.304 nan 8.180 nan 0.000 0.561 43 K N 1.908 122.315 120.400 0.011 0.000 2.328 43 K HA 0.500 4.817 4.320 -0.004 0.000 0.246 43 K C -2.472 174.237 176.600 0.182 0.000 0.955 43 K CA -1.721 54.540 56.287 -0.044 0.000 0.817 43 K CB 2.356 34.836 32.500 -0.033 0.000 1.208 43 K HN 0.089 nan 8.250 nan 0.000 0.432 44 P HA 0.215 nan 4.420 nan 0.000 0.282 44 P C -1.400 175.978 177.300 0.131 0.000 1.249 44 P CA -0.406 62.821 63.100 0.213 0.000 0.806 44 P CB 1.122 32.894 31.700 0.120 0.000 0.984 45 K N 1.891 122.371 120.400 0.133 0.000 2.546 45 K HA 0.542 4.860 4.320 -0.004 0.000 0.264 45 K C -1.418 175.246 176.600 0.107 0.000 0.937 45 K CA -0.787 55.559 56.287 0.099 0.000 0.833 45 K CB 2.238 34.791 32.500 0.089 0.000 1.378 45 K HN 0.412 nan 8.250 nan 0.000 0.432 46 M N 5.587 125.259 119.600 0.120 0.000 2.294 46 M HA 0.507 4.985 4.480 -0.004 0.000 0.335 46 M C -0.933 175.528 176.300 0.269 0.000 1.079 46 M CA -0.829 54.584 55.300 0.188 0.000 0.982 46 M CB 1.123 33.811 32.600 0.147 0.000 1.651 46 M HN 0.597 nan 8.290 nan 0.000 0.437 47 I N 0.624 121.347 120.570 0.254 0.000 2.785 47 I HA 0.950 5.117 4.170 -0.004 0.000 0.302 47 I C -0.417 175.600 176.117 -0.167 0.000 1.069 47 I CA -0.906 60.462 61.300 0.112 0.000 1.045 47 I CB 2.233 40.248 38.000 0.025 0.000 1.236 47 I HN 0.680 nan 8.210 nan 0.000 0.429 48 G N 2.457 110.920 108.800 -0.562 0.000 2.487 48 G HA2 0.684 4.642 3.960 -0.004 0.000 0.314 48 G HA3 0.684 4.642 3.960 -0.004 0.000 0.314 48 G C -0.513 174.047 174.900 -0.565 0.000 1.267 48 G CA -0.477 43.828 45.100 -1.325 0.000 0.937 48 G HN 1.087 nan 8.290 nan 0.000 0.481 49 G N 0.810 109.353 108.800 -0.429 0.000 3.257 49 G HA2 0.561 4.519 3.960 -0.004 0.000 0.205 49 G HA3 0.561 4.519 3.960 -0.004 0.000 0.205 49 G C -0.562 174.229 174.900 -0.182 0.000 1.234 49 G CA -0.954 44.007 45.100 -0.232 0.000 0.918 49 G HN 0.671 nan 8.290 nan 0.000 0.602 50 I N 0.780 121.282 120.570 -0.113 0.000 2.496 50 I HA 0.385 4.553 4.170 -0.004 0.000 0.285 50 I C 1.384 177.459 176.117 -0.071 0.000 1.080 50 I CA 1.767 63.020 61.300 -0.079 0.000 1.404 50 I CB 1.221 39.188 38.000 -0.055 0.000 1.403 50 I HN 0.993 nan 8.210 nan 0.000 0.539 51 G N 3.846 112.615 108.800 -0.052 0.000 2.313 51 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.215 51 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.215 51 G C 0.422 175.306 174.900 -0.026 0.000 1.023 51 G CA -0.216 44.863 45.100 -0.035 0.000 0.626 51 G HN 1.541 nan 8.290 nan 0.000 0.503 52 G N -1.307 107.453 108.800 -0.067 0.000 2.346 52 G HA2 0.474 4.432 3.960 -0.004 0.000 0.294 52 G HA3 0.474 4.432 3.960 -0.004 0.000 0.294 52 G C -0.892 173.930 174.900 -0.130 0.000 1.294 52 G CA -0.206 44.885 45.100 -0.016 0.000 0.962 52 G HN 0.975 nan 8.290 nan 0.000 0.508 53 F N 0.487 120.439 119.950 0.003 0.000 2.397 53 F HA 0.787 5.314 4.527 -0.001 0.000 0.331 53 F C 1.107 176.909 175.800 0.004 0.000 1.090 53 F CA -0.203 57.800 58.000 0.004 0.000 1.065 53 F CB 1.700 40.704 39.000 0.007 0.000 1.184 53 F HN 0.595 nan 8.300 nan 0.000 0.499 54 I N -0.827 119.849 120.570 0.177 0.000 2.828 54 I HA 0.557 4.724 4.170 -0.004 0.000 0.302 54 I C -1.338 174.854 176.117 0.124 0.000 1.101 54 I CA -1.175 60.191 61.300 0.110 0.000 1.031 54 I CB 2.206 40.232 38.000 0.042 0.000 1.231 54 I HN 0.386 nan 8.210 nan 0.000 0.427 55 K N 3.824 124.275 120.400 0.085 0.000 2.205 55 K HA 0.624 4.942 4.320 -0.004 0.000 0.279 55 K C -0.524 176.095 176.600 0.031 0.000 1.027 55 K CA -0.632 55.698 56.287 0.071 0.000 0.932 55 K CB 1.893 34.432 32.500 0.065 0.000 1.032 55 K HN 0.601 nan 8.250 nan 0.000 0.466 56 V N -0.477 119.454 119.914 0.029 0.000 3.160 56 V HA 0.557 4.675 4.120 -0.004 0.000 0.310 56 V C -0.877 175.182 176.094 -0.059 0.000 1.181 56 V CA -1.370 60.916 62.300 -0.024 0.000 1.047 56 V CB 1.945 33.773 31.823 0.008 0.000 1.068 56 V HN 0.679 nan 8.190 nan 0.000 0.441 57 R N 1.625 122.015 120.500 -0.182 0.000 2.294 57 R HA 0.487 4.824 4.340 -0.004 0.000 0.319 57 R C -0.678 175.586 176.300 -0.061 0.000 0.984 57 R CA -0.409 55.507 56.100 -0.306 0.000 0.861 57 R CB 1.724 31.492 30.300 -0.887 0.000 1.104 57 R HN 0.893 nan 8.270 nan 0.000 0.451 58 Q N 3.453 123.274 119.800 0.036 0.000 2.340 58 Q HA 0.217 4.555 4.340 -0.004 0.000 0.259 58 Q C -1.476 174.500 176.000 -0.041 0.000 0.964 58 Q CA -0.491 55.342 55.803 0.051 0.000 0.900 58 Q CB 0.773 29.557 28.738 0.077 0.000 1.228 58 Q HN 0.509 nan 8.270 nan 0.000 0.449 59 Y N 2.400 122.769 120.300 0.115 0.000 2.335 59 Y HA 0.321 4.870 4.550 -0.003 0.000 0.338 59 Y C -0.282 175.661 175.900 0.072 0.000 0.977 59 Y CA -0.783 57.381 58.100 0.108 0.000 1.114 59 Y CB 1.517 40.024 38.460 0.079 0.000 1.182 59 Y HN 0.604 nan 8.280 nan 0.000 0.463 60 D N 1.674 122.189 120.400 0.192 0.000 2.268 60 D HA 0.202 4.840 4.640 -0.004 0.000 0.249 60 D C -0.277 176.090 176.300 0.111 0.000 1.008 60 D CA -0.411 53.662 54.000 0.122 0.000 0.939 60 D CB 1.319 42.167 40.800 0.080 0.000 1.170 60 D HN 0.569 nan 8.370 nan 0.000 0.468 61 Q N -0.149 119.698 119.800 0.079 0.000 2.468 61 Q HA -0.164 4.174 4.340 -0.004 0.000 0.289 61 Q C -0.670 175.366 176.000 0.059 0.000 1.299 61 Q CA 0.261 56.100 55.803 0.060 0.000 0.838 61 Q CB -0.571 28.198 28.738 0.052 0.000 1.195 61 Q HN 0.357 nan 8.270 nan 0.000 0.456 62 I N 1.156 121.762 120.570 0.061 0.000 2.395 62 I HA 0.226 4.394 4.170 -0.004 0.000 0.289 62 I C 0.914 177.045 176.117 0.024 0.000 1.023 62 I CA -0.274 61.049 61.300 0.039 0.000 1.350 62 I CB 0.886 38.906 38.000 0.033 0.000 1.409 62 I HN 0.164 nan 8.210 nan 0.000 0.507 63 I N 7.223 127.801 120.570 0.014 0.000 2.416 63 I HA 0.307 4.474 4.170 -0.004 0.000 0.288 63 I C 0.125 176.245 176.117 0.005 0.000 1.051 63 I CA 0.125 61.432 61.300 0.011 0.000 1.375 63 I CB 0.804 38.810 38.000 0.009 0.000 1.407 63 I HN 0.429 nan 8.210 nan 0.000 0.516 64 I N 5.783 126.360 120.570 0.011 0.000 2.607 64 I HA 0.325 4.493 4.170 -0.004 0.000 0.290 64 I C -0.854 175.274 176.117 0.019 0.000 1.129 64 I CA -0.519 60.787 61.300 0.009 0.000 1.042 64 I CB 2.030 40.035 38.000 0.008 0.000 1.242 64 I HN 0.536 nan 8.210 nan 0.000 0.421 65 E N 7.173 127.383 120.200 0.017 0.000 2.227 65 E HA 0.560 4.908 4.350 -0.004 0.000 0.282 65 E C -1.409 175.214 176.600 0.037 0.000 1.015 65 E CA -0.237 56.180 56.400 0.029 0.000 0.823 65 E CB 1.163 30.873 29.700 0.017 0.000 1.081 65 E HN 0.511 nan 8.360 nan 0.000 0.396 66 I N 3.969 124.578 120.570 0.064 0.000 2.468 66 I HA 0.387 4.554 4.170 -0.004 0.000 0.284 66 I C -0.067 176.113 176.117 0.105 0.000 1.038 66 I CA -0.793 60.544 61.300 0.061 0.000 1.083 66 I CB 1.744 39.769 38.000 0.042 0.000 1.223 66 I HN 0.784 nan 8.210 nan 0.000 0.443 67 A N 4.650 127.520 122.820 0.083 0.000 2.745 67 A HA -0.087 4.231 4.320 -0.004 0.000 0.296 67 A C 1.466 179.151 177.584 0.169 0.000 1.500 67 A CA 1.063 53.164 52.037 0.108 0.000 0.766 67 A CB -1.838 17.220 19.000 0.097 0.000 1.030 67 A HN 1.935 nan 8.150 nan 0.000 0.489 68 G N -2.301 106.553 108.800 0.090 0.000 2.159 68 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.256 68 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.256 68 G C -0.046 174.795 174.900 -0.099 0.000 0.977 68 G CA 0.706 45.807 45.100 0.003 0.000 0.652 68 G HN 1.535 nan 8.290 nan 0.000 0.531 69 H N -0.003 119.068 119.070 0.002 0.000 2.459 69 H HA 0.460 5.014 4.556 -0.003 0.000 0.332 69 H C 0.227 175.556 175.328 0.003 0.000 1.094 69 H CA -0.496 55.554 56.048 0.003 0.000 1.224 69 H CB 1.825 31.589 29.762 0.004 0.000 1.449 69 H HN 0.174 nan 8.280 nan 0.000 0.484 70 K N 1.751 122.199 120.400 0.081 0.000 2.276 70 K HA 0.482 4.800 4.320 -0.004 0.000 0.283 70 K C -1.000 175.638 176.600 0.063 0.000 1.044 70 K CA -0.370 55.950 56.287 0.054 0.000 0.944 70 K CB 0.651 33.166 32.500 0.025 0.000 1.012 70 K HN 0.707 nan 8.250 nan 0.000 0.472 71 A N 4.535 127.384 122.820 0.048 0.000 2.423 71 A HA 0.777 5.095 4.320 -0.004 0.000 0.304 71 A C -1.169 176.433 177.584 0.030 0.000 1.104 71 A CA -0.876 51.184 52.037 0.038 0.000 0.757 71 A CB 0.867 19.889 19.000 0.035 0.000 1.313 71 A HN 0.696 nan 8.150 nan 0.000 0.423 72 I N 1.198 121.785 120.570 0.028 0.000 2.529 72 I HA 0.624 4.791 4.170 -0.004 0.000 0.284 72 I C 0.339 176.475 176.117 0.031 0.000 1.088 72 I CA -0.128 61.189 61.300 0.028 0.000 1.062 72 I CB 1.938 39.953 38.000 0.026 0.000 1.218 72 I HN 0.984 nan 8.210 nan 0.000 0.442 73 G N 3.233 112.055 108.800 0.037 0.000 2.428 73 G HA2 0.325 4.283 3.960 -0.004 0.000 0.305 73 G HA3 0.325 4.283 3.960 -0.004 0.000 0.305 73 G C -1.242 173.691 174.900 0.055 0.000 1.260 73 G CA -0.453 44.672 45.100 0.042 0.000 0.853 73 G HN 0.262 nan 8.290 nan 0.000 0.480 74 T N 0.577 115.165 114.554 0.056 0.000 2.814 74 T HA 0.497 4.845 4.350 -0.004 0.000 0.297 74 T C -0.226 174.519 174.700 0.075 0.000 0.956 74 T CA 0.094 62.239 62.100 0.074 0.000 1.123 74 T CB 1.152 70.058 68.868 0.064 0.000 0.902 74 T HN 0.533 nan 8.240 nan 0.000 0.528 75 V N 5.582 125.561 119.914 0.108 0.000 2.444 75 V HA 0.402 4.519 4.120 -0.004 0.000 0.294 75 V C -0.085 176.093 176.094 0.141 0.000 1.022 75 V CA -0.899 61.458 62.300 0.095 0.000 0.850 75 V CB 1.510 33.370 31.823 0.062 0.000 0.992 75 V HN 0.727 nan 8.190 nan 0.000 0.426 76 L N 5.171 126.451 121.223 0.094 0.000 2.312 76 L HA 0.650 4.988 4.340 -0.004 0.000 0.281 76 L C -0.512 176.399 176.870 0.068 0.000 1.070 76 L CA -0.690 54.204 54.840 0.091 0.000 0.805 76 L CB 1.583 43.674 42.059 0.054 0.000 1.174 76 L HN 0.332 nan 8.230 nan 0.000 0.434 77 V N 1.996 121.952 119.914 0.070 0.000 2.448 77 V HA 0.928 5.046 4.120 -0.004 0.000 0.295 77 V C 0.375 176.447 176.094 -0.037 0.000 1.025 77 V CA -0.237 62.072 62.300 0.015 0.000 0.859 77 V CB 1.238 33.082 31.823 0.034 0.000 0.988 77 V HN 1.018 nan 8.190 nan 0.000 0.431 78 G N 4.966 113.743 108.800 -0.037 0.000 2.428 78 G HA2 0.471 4.429 3.960 -0.004 0.000 0.304 78 G HA3 0.471 4.429 3.960 -0.004 0.000 0.304 78 G C -3.163 171.718 174.900 -0.032 0.000 1.303 78 G CA -0.543 44.530 45.100 -0.045 0.000 0.825 78 G HN 0.396 nan 8.290 nan 0.000 0.484 79 P HA 0.198 nan 4.420 nan 0.000 0.220 79 P C 0.224 177.513 177.300 -0.018 0.000 1.806 79 P CA 0.242 63.330 63.100 -0.020 0.000 0.976 79 P CB -0.046 31.645 31.700 -0.015 0.000 1.952 80 T N 1.685 116.228 114.554 -0.019 0.000 2.910 80 T HA 0.265 4.613 4.350 -0.004 0.000 0.293 80 T C -1.394 173.295 174.700 -0.019 0.000 1.015 80 T CA -1.720 60.368 62.100 -0.020 0.000 1.094 80 T CB 0.596 69.453 68.868 -0.020 0.000 0.968 80 T HN -0.000 nan 8.240 nan 0.000 0.521 81 P HA 0.105 nan 4.420 nan 0.000 0.223 81 P C -0.137 177.154 177.300 -0.015 0.000 1.151 81 P CA 0.443 63.534 63.100 -0.016 0.000 0.787 81 P CB -0.009 31.681 31.700 -0.017 0.000 0.788 82 V N -4.655 115.250 119.914 -0.016 0.000 3.087 82 V HA 0.516 4.634 4.120 -0.004 0.000 0.306 82 V C -1.021 175.064 176.094 -0.015 0.000 1.187 82 V CA -1.408 60.883 62.300 -0.014 0.000 0.999 82 V CB 1.913 33.728 31.823 -0.013 0.000 1.049 82 V HN -0.264 nan 8.190 nan 0.000 0.431 83 N N 4.106 122.798 118.700 -0.013 0.000 2.468 83 N HA 0.428 5.166 4.740 -0.004 0.000 0.265 83 N C -0.268 175.235 175.510 -0.011 0.000 1.199 83 N CA 0.166 53.209 53.050 -0.013 0.000 0.928 83 N CB 0.928 39.407 38.487 -0.012 0.000 1.059 83 N HN 0.955 nan 8.380 nan 0.000 0.467 84 I N -0.640 119.923 120.570 -0.011 0.000 2.466 84 I HA 0.460 4.628 4.170 -0.004 0.000 0.289 84 I C -0.828 175.285 176.117 -0.007 0.000 1.026 84 I CA -0.917 60.377 61.300 -0.011 0.000 1.078 84 I CB 1.687 39.678 38.000 -0.015 0.000 1.249 84 I HN 0.047 nan 8.210 nan 0.000 0.429 85 I N 5.628 126.194 120.570 -0.007 0.000 2.297 85 I HA 0.466 4.633 4.170 -0.004 0.000 0.291 85 I C 0.946 177.059 176.117 -0.007 0.000 1.033 85 I CA 0.080 61.378 61.300 -0.005 0.000 1.253 85 I CB 0.677 38.674 38.000 -0.005 0.000 1.396 85 I HN 0.853 nan 8.210 nan 0.000 0.476 86 G N 5.670 114.468 108.800 -0.003 0.000 2.557 86 G HA2 0.397 4.355 3.960 -0.004 0.000 0.302 86 G HA3 0.397 4.355 3.960 -0.004 0.000 0.302 86 G C 0.860 175.759 174.900 -0.003 0.000 1.311 86 G CA -0.547 44.551 45.100 -0.004 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.101 120.599 120.500 -0.003 0.000 2.159 87 R HA -0.137 4.201 4.340 -0.004 0.000 0.237 87 R C 2.405 178.706 176.300 0.001 0.000 1.131 87 R CA 1.433 57.532 56.100 -0.003 0.000 0.982 87 R CB -0.158 30.142 30.300 -0.001 0.000 0.868 87 R HN 0.712 nan 8.270 nan 0.000 0.453 88 N N 1.262 119.966 118.700 0.007 0.000 2.205 88 N HA -0.196 4.542 4.740 -0.004 0.000 0.186 88 N C 1.505 177.021 175.510 0.010 0.000 1.015 88 N CA 1.498 54.554 53.050 0.011 0.000 0.862 88 N CB -0.238 38.260 38.487 0.018 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.271 120.957 121.223 0.007 0.000 2.515 89 L HA 0.234 4.572 4.340 -0.004 0.000 0.223 89 L C 2.380 179.247 176.870 -0.005 0.000 1.079 89 L CA -0.048 54.795 54.840 0.006 0.000 0.857 89 L CB -0.102 41.963 42.059 0.011 0.000 1.050 89 L HN -0.020 nan 8.230 nan 0.000 0.476 90 L N 0.279 121.495 121.223 -0.011 0.000 2.083 90 L HA -0.181 4.157 4.340 -0.004 0.000 0.209 90 L C 2.805 179.658 176.870 -0.027 0.000 1.083 90 L CA 1.942 56.767 54.840 -0.025 0.000 0.752 90 L CB -0.971 41.075 42.059 -0.023 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.567 110.979 114.554 -0.015 0.000 2.867 91 T HA -0.216 4.132 4.350 -0.004 0.000 0.268 91 T C 1.753 176.447 174.700 -0.010 0.000 1.057 91 T CA 0.915 63.007 62.100 -0.012 0.000 1.136 91 T CB -0.241 68.625 68.868 -0.004 0.000 0.874 91 T HN 0.380 nan 8.240 nan 0.000 0.466 92 Q N 0.834 120.632 119.800 -0.004 0.000 2.230 92 Q HA 0.105 4.443 4.340 -0.004 0.000 0.202 92 Q C 2.291 178.293 176.000 0.005 0.000 0.963 92 Q CA 1.240 57.047 55.803 0.007 0.000 0.866 92 Q CB -0.344 28.404 28.738 0.017 0.000 0.931 92 Q HN 0.852 nan 8.270 nan 0.000 0.452 93 I N -4.369 116.183 120.570 -0.029 0.000 3.883 93 I HA 0.370 4.537 4.170 -0.004 0.000 0.326 93 I C 0.810 176.842 176.117 -0.142 0.000 1.283 93 I CA 0.470 61.717 61.300 -0.088 0.000 1.161 93 I CB 0.137 38.038 38.000 -0.165 0.000 1.012 93 I HN 0.109 nan 8.210 nan 0.000 0.421 94 G N 1.808 110.565 108.800 -0.071 0.000 2.160 94 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.244 94 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.244 94 G C 0.288 175.146 174.900 -0.069 0.000 1.022 94 G CA 0.018 45.083 45.100 -0.058 0.000 0.741 94 G HN 0.928 nan 8.290 nan 0.000 0.508 95 A N 0.075 122.852 122.820 -0.073 0.000 2.354 95 A HA 0.867 5.185 4.320 -0.004 0.000 0.269 95 A C 0.754 178.316 177.584 -0.036 0.000 1.109 95 A CA 0.951 52.951 52.037 -0.062 0.000 0.800 95 A CB 0.634 19.597 19.000 -0.062 0.000 1.045 95 A HN 1.767 nan 8.150 nan 0.000 0.489 96 T N -0.198 114.338 114.554 -0.029 0.000 2.906 96 T HA 0.592 4.940 4.350 -0.004 0.000 0.295 96 T C -0.700 173.995 174.700 -0.007 0.000 1.075 96 T CA -0.724 61.364 62.100 -0.019 0.000 1.005 96 T CB 1.098 69.952 68.868 -0.023 0.000 1.136 96 T HN 0.595 nan 8.240 nan 0.000 0.498 97 L N 2.166 123.394 121.223 0.008 0.000 2.292 97 L HA 0.553 4.890 4.340 -0.004 0.000 0.284 97 L C -0.599 176.293 176.870 0.037 0.000 1.065 97 L CA -0.262 54.603 54.840 0.041 0.000 0.806 97 L CB 0.579 42.682 42.059 0.074 0.000 1.175 97 L HN 0.717 nan 8.230 nan 0.000 0.431 98 N N 5.364 124.102 118.700 0.064 0.000 2.249 98 N HA 0.640 5.378 4.740 -0.004 0.000 0.296 98 N C -1.312 174.280 175.510 0.136 0.000 1.051 98 N CA -0.205 52.852 53.050 0.010 0.000 0.815 98 N CB 2.303 40.787 38.487 -0.006 0.000 1.487 98 N HN 0.511 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.938 119.950 -0.021 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574